smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COCC[C@@H](CO)/N=C(/O)Nc1c(C)cccc1C(=O)N1CCCC1	328596998	CINQLLKTGSCOQU-AWEZNQCLSA-N	349.431	1.954	30	50	EDEA	
CC(=O)N1CCCN([C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2C)CC1	229828989	QNYXDBVWWKYKCX-OXJNMPFZSA-N	340.471	1.933	30	50	EDEA	
Cn1cc([C@H]2CN(c3ccc(Cl)cc3C#N)C[C@@H]2C(N)=O)cn1	285000432	ZQDHTIRCHXKNRU-KGLIPLIRSA-N	329.791	1.650	30	50	EDEA	
Cc1c(Br)cc(C#N)c(=O)n1Cc1cn2cccnc2n1	241644636	PSIYOAXCNWIEMW-UHFFFAOYSA-N	344.172	1.882	30	50	EDEA	
CNS(=O)(=O)[C@H]1CCN(c2c(C#N)cnc3ccc(C)cc23)C1	368155611	PGUALBDFLJKVHG-ZDUSSCGKSA-N	330.413	1.543	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@@H]2COCC[C@@H]2OCc2ccccc2)c1	218060807	INPSSXVHTCKSKS-SJORKVTESA-N	325.368	1.990	30	50	EDEA	
C=CCOc1ccccc1CN1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1	42453712	IDFYRZXQYRXNJM-RTBURBONSA-N	346.471	1.643	30	50	EDEA	
C=CCNC(=O)CNC(=O)N[C@H]1CCO[C@H]1c1ccc(Cl)cc1	181197142	PPSLVJAIPORVBV-ZFWWWQNUSA-N	337.807	1.771	30	50	EDEA	
C=CCOc1ccccc1NC(=O)N[C@H]1CC(=O)N(CCOC)C1	96164597	YWEGMWDSVSOCHZ-ZDUSSCGKSA-N	333.388	1.620	30	50	EDEA	
CN(CCC#N)S(=O)(=O)N1CCCC[C@H]1Cc1ccc(O)cc1	1413471865	VNVBUDCQCZZDCW-HNNXBMFYSA-N	337.445	1.879	30	50	EDEA	
N#Cc1ccccc1OCCN1CCN(CC2CCOCC2)CC1	172425787	HFWRDWJSXCWTSK-UHFFFAOYSA-N	329.444	1.981	30	50	EDEA	
CN(C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1	1506414009	BHUSTQSRGKYALS-CVEARBPZSA-N	344.411	1.038	30	50	EDEA	
CCOC(=O)[C@H](C#N)c1cc(O)c([C@H](C#N)C(=O)OCC)cc1O	15777418	BSJNJCUKBYCCQO-TXEJJXNPSA-N	332.312	1.438	30	50	EDEA	
CC#CC(=O)N1CCNC(=O)[C@H]1c1ccc(OC(F)(F)F)cc1	801227093	FOOHXWSPXXGLAN-CYBMUJFWSA-N	326.274	1.608	30	50	EDEA	
CN1CCC[C@]2(CO)CCN(S(=O)(=O)c3cccc(C#N)c3)C[C@@H]12	1704313334	LKGIYJILWBBWBN-IAGOWNOFSA-N	349.456	1.026	30	50	EDEA	
C=C(C)CN(CC)Cc1cnc(S(C)(=O)=O)n1C[C@H]1CCCO1	55358482	UGOCSYOIGILIJD-OAHLLOKOSA-N	341.477	1.864	30	50	EDEA	
Cc1cc(CNC(=O)Nc2cnn(-c3ncccc3C#N)c2)n(C)n1	225478564	HDLYTNJXWPMJNS-UHFFFAOYSA-N	336.359	1.503	30	50	EDEA	
CCc1nnc2n1CCN(C1CN(/C(O)=N/C[C@@H](C)SC)C1)C2	328633509	MCSKQOKDSCVFPD-LLVKDONJSA-N	338.481	1.006	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CC[C@H](OCc3ccncc3)C2)cn1	253416227	DPEBYEHVXRNPEI-HNNXBMFYSA-N	344.396	1.328	30	50	EDEA	
Cc1cc(C(=O)CN2CCN(c3nccnc3C#N)C[C@@H]2C)c(C)[nH]1	332135841	LXZNXOIVGCTNJW-ZDUSSCGKSA-N	338.415	1.687	30	50	EDEA	
N#Cc1cc2n(n1)CCN(C(=O)NCc1n[nH]c3c1CCCCC3)C2	426673985	FOHGUDJJFRUGAP-UHFFFAOYSA-N	339.403	1.472	30	50	EDEA	
C=CCN1CC[C@@]2(CCC1=O)CN(C1CCN(CC)CC1)CCN2C	91548346	HBLCDBAKKRPVMC-FQEVSTJZSA-N	348.535	1.655	30	50	EDEA	
Cn1cc([C@H]2CN(Cc3ccc(F)cc3C#N)C[C@@H]2C(N)=O)cn1	299742850	IWZLWKIWXLYKDM-CVEARBPZSA-N	327.363	1.132	30	50	EDEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC([C@H](O)CO)CC1	1772701639	OOEWYEZULIKINA-LJQANCHMSA-N	343.423	1.785	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)N(C)[C@H](CC(N)=O)C(F)(F)F	1875274947	DXWGMACMGBAAJD-LLVKDONJSA-N	349.334	1.294	30	50	EDEA	
Cc1nc(Cl)ccc1CSc1nc(=O)n2ncc(C#N)c2[nH]1	2325863679	SRXQWPPZSFUGCK-UHFFFAOYSA-N	332.776	1.938	30	50	EDEA	
COc1ccc(CNC(=O)CNc2ccc(C#N)cn2)c(OC)c1	345544746	YXKFDROTUBXBRE-UHFFFAOYSA-N	326.356	1.699	30	50	EDEA	
COC[C@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)CC(C)(C)O1	285031218	NFXMMWHGYPBTIB-OAHLLOKOSA-N	338.429	1.514	30	50	EDEA	
CCC#CCN1CCC(c2nnc(CN3CCC(O)CC3)n2C)CC1	77540108	OKRWSNBFNSKYRL-UHFFFAOYSA-N	345.491	1.365	30	50	EDEA	
CC(=O)N1CCc2[nH]cnc2C12CCN(Cc1c[nH]c(C#N)c1)CC2	91526475	POFVKCIGHVSGFM-UHFFFAOYSA-N	338.415	1.505	30	50	EDEA	
Cc1cccc(OCCNC(=O)Cn2nc(C3CC3)c(C#N)c2N)c1	952882039	IIUFWXRGQATKLG-UHFFFAOYSA-N	339.399	1.718	30	50	EDEA	
N#Cc1ccc(CCC(=O)N[C@@H]2C[C@H](Cn3ccnc3)C[C@H]2O)cc1	1875403644	XFGKALQPDIZVIC-RCCFBDPRSA-N	338.411	1.643	30	50	EDEA	
CN(C)S(=O)(=O)N(CC#N)Cc1ccc(Br)s1	225826902	CHBNDDZOJOCYOK-UHFFFAOYSA-N	338.252	1.643	30	50	EDEA	
COc1ccc(C(=O)C[n+]2c(N)n(C)c3ccccc32)cc1OC	5331218	IEBKORABFSINIX-UHFFFAOYSA-O	326.376	1.948	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@]2(c3ccccc3)CCC(=O)NC2)N=N1	2325891559	OBYWHJYGSQOBCF-SFHVURJKSA-N	338.411	1.916	30	50	EDEA	
C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)OC[C@H](C)O	4977389	GLQNPYLKSCFVPO-LBPRGKRZSA-N	336.340	1.500	30	50	EDEA	
Cc1cc(=O)[nH]cc1C(=O)N[C@@H]1CCCN(c2ccccc2C#N)C1	129359107	HDQCWKYWMGPSDT-OAHLLOKOSA-N	336.395	1.954	30	50	EDEA	
Cn1cc([C@H]2CN(c3ccc(C#N)c(Cl)c3)C[C@@H]2C(N)=O)cn1	284799690	MGBFGMQTZMGCSY-KGLIPLIRSA-N	329.791	1.650	30	50	EDEA	
N#Cc1cc(C(F)(F)F)ccc1N1C[C@@H]2COCC[C@]2(C(N)=O)C1	952850357	LIXHZGCQTBVDLC-DOMZBBRYSA-N	339.317	1.905	30	50	EDEA	
O=C(N[C@H]1CCCN(C(=O)[C@@H]2CO2)C1)c1ccc(C(F)(F)F)cc1	1875372333	CZJXTIMANBVWBE-STQMWFEESA-N	342.317	1.825	30	50	EDEA	
COc1cc(/C=N/n2c(-c3ccncc3)nnc(C)c2=O)ccc1O	5921223	RSDINRUQJVAQTD-VXLYETTFSA-N	337.339	1.605	30	50	EDEA	
C=C(Cl)C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)O	863419851	FHOJLKLDVISXIZ-JTQLQIEISA-N	347.776	1.332	30	50	EDEA	
CC#CCCCC(=O)N1CCN(CC(=O)Nc2ccccc2)CC1	170596936	URRBXUGPYGYKLE-UHFFFAOYSA-N	327.428	1.963	30	50	EDEA	
CCCC[C@@H]1C(=O)N(C)CCN1C(=O)c1cc(C#N)c(O)nc1C	77539938	KRJDRBSRUGMMTO-CQSZACIVSA-N	330.388	1.440	30	50	EDEA	
CN(C[C@@H]1CCCN(C)[C@H]1c1ccnn1C)c1nccnc1C#N	285079095	XYCBJSTWJKTEEG-XJKSGUPXSA-N	325.420	1.601	30	50	EDEA	
C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)N1CCCC1)CCN2C	91487174	ONJURKPYMMVINL-SFHVURJKSA-N	334.464	1.387	30	50	EDEA	
C=CCN1CC[C@@H](N(C)C(=O)c2ccc(CNC(C)=O)cc2)C1=O	253397777	XGHAFXMBMIWXAT-MRXNPFEDSA-N	329.400	1.182	30	50	EDEA	
Cc1nc([C@H]2CN(C)CC23CN(Cc2ccc(C#N)c(C)c2)C3)n[nH]1	1775957713	JUJGRLMDCSURNG-QGZVFWFLSA-N	336.443	1.824	30	50	EDEA	
C=CCN(CC=C)C(=O)CN1CCC(c2cc(O)nc(C)n2)CC1	65470771	NOFXVERDBUJBHW-UHFFFAOYSA-N	330.432	1.871	30	50	EDEA	
N#Cc1cccc([C@@H]2C[C@@H]2C(=O)NS(=O)(=O)C[C@H]2CCCCO2)c1	252514939	FIFAMYYPQHNTCU-PMPSAXMXSA-N	348.424	1.677	30	50	EDEA	
C[C@H]1CN(Cc2nc3ccccc3c(=O)n2CC#N)CC[S@](=O)C1	253428737	BEEXFYOPWVUNKX-RZFZLAGVSA-N	344.440	1.120	30	50	EDEA	
Cn1ccc(N2CCC[C@@H](O/N=C(/N)Cc3ccccc3)C2=O)n1	170642622	CIYSIOFLOPVZIO-CQSZACIVSA-N	327.388	1.447	30	50	EDEA	
CN1C(=O)CC[C@@H]1/C(O)=N/[C@@H]1CCN(C(=O)COc2ccccc2)C1	328695970	UBDRDVZMOIRTTJ-UKRRQHHQSA-N	345.399	1.244	30	50	EDEA	
Cc1cccc(N2N=C(C(=O)N3CCOC[C@H]3C#N)CCC2=O)c1	365825769	QJJMFOUPWKQOML-CQSZACIVSA-N	326.356	1.229	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@H]2COCC[C@@H]2OCc2ccccn2)c1	1565527587	VFWDFRPXGHHUQT-HOTGVXAUSA-N	326.356	1.385	30	50	EDEA	
C=CCN(CC(F)(F)F)C(=O)c1ccc2c(c1)C(=O)NCCO2	931111742	RSLUEAOFLKZMLT-UHFFFAOYSA-N	328.290	1.999	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cnn(CCN3CCCC3)c2)N=N1	2325900873	MLTUVPNOEQDLFM-UHFFFAOYSA-N	328.420	1.674	30	50	EDEA	
C=CCS[C@@H](C)C(=O)N1CCCn2nc(C(=O)NC3CC3)cc2C1	65384573	BJFKNPOHHUWYRI-LBPRGKRZSA-N	348.472	1.815	30	50	EDEA	
CCc1nnc2n1CCN(C1CN(C(=O)c3cccc(C#N)c3)C1)C2	328631303	KGZOQFRBYXLLDP-UHFFFAOYSA-N	336.399	1.052	30	50	EDEA	
CCc1nn(C)c(Cl)c1-c1c(C#N)c(N)nc2c1C[C@@H](N)CC2	71775825	AAUPYQQFCJRYJD-QMMMGPOBSA-N	330.823	1.968	30	50	EDEA	
C[C@]1(/C(O)=N/CCc2nc(=O)o[nH]2)CCCN1C(=O)c1ccccc1	328588562	SMGXJEADWFICFM-QGZVFWFLSA-N	344.371	1.557	30	50	EDEA	
COc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N/NC(N)=S	100096722	UZQSPQIMLUJTNE-UOGYTRGLSA-N	332.429	1.865	30	50	EDEA	
O/C(=N/Cc1noc2c1CCCC2)N1CCC[C@H]1CN1CCOCC1	329700649	GVHBBUXEBRVZPG-AWEZNQCLSA-N	348.447	1.764	30	50	EDEA	
C=CCOc1ccc(CN2CC[C@H](O)C[C@@H]2C(=O)OC)cc1OC	65370427	XBLGYRCEDWADLE-LSDHHAIUSA-N	335.400	1.758	30	50	EDEA	
C=CCn1nc(C(=O)O)c2c1CC[C@H](N(C)Cc1noc(CC)n1)C2	67788910	SZPDSHUWGSCSFJ-NSHDSACASA-N	345.403	1.702	30	50	EDEA	
Cc1cccc2c1OC[C@H](NS(=O)(=O)c1cncc(C#N)c1)C2	352574482	HPYMTDBRKANQND-CQSZACIVSA-N	329.381	1.544	30	50	EDEA	
CC(C)[C@@H]1OCCC[C@H]1Nc1ccnc(N2CCO[C@H](C#N)C2)n1	328647607	UCNNDCHYUGQAJE-FMKPAKJESA-N	331.420	1.821	30	50	EDEA	
Cc1cc(CNC(=O)[C@H]2CCC(=O)N2Cc2cccc(C#N)c2)on1	376550887	HKXOPDDPEAWICN-MRXNPFEDSA-N	338.367	1.662	30	50	EDEA	
N#Cc1c(N2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)nc2ccccn12	284403902	CKKLERMBZHGMFB-XJKSGUPXSA-N	339.399	1.313	30	50	EDEA	
CN1CCC[C@H](C(=O)N2CCCN(Cc3ccccc3C#N)CC2)C1	1772701442	OKSSOILVTMHRMM-IBGZPJMESA-N	340.471	1.934	30	50	EDEA	
C[C@H]1C(=O)N2CCC[C@H]2CN1C(=O)c1cccc(C#CC(C)(C)O)c1	1772703928	GOHVGNMPOZUREN-YOEHRIQHSA-N	340.423	1.644	30	50	EDEA	
CN(C)c1nc(O)cc([C@H]2CCN(c3ncc(C#N)cc3F)C2)n1	864312788	LMKCOCCFRRBFDL-NSHDSACASA-N	328.351	1.648	30	50	EDEA	
N#CCN1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	19361500	DULLEECGVOTIRE-UHFFFAOYSA-N	342.321	1.665	30	50	EDEA	
C=CCSc1nnc(NC(=O)CSc2nnnn2C)s1	2869101	XIISULMLTKQQNU-UHFFFAOYSA-N	329.436	1.071	30	50	EDEA	
O=C1NCCC/C1=N\Nc1cc2c(cc1Br)OCCO2	109820106	FUQYVBRPZQUJQP-CXUHLZMHSA-N	340.177	1.898	30	50	EDEA	
N#Cc1cc2n(n1)CCCN(C[C@]1(O)CCCN3CCCC[C@@H]31)C2	63882131	BAYNXDKXOZJATG-QZTJIDSGSA-N	329.448	1.340	30	50	EDEA	
C[C@@H](C#N)CN(C)S(=O)(=O)NC[C@H](O)c1ccc2ccccc2c1	282764573	VPZNWLNNDLOLES-GUYCJALGSA-N	347.440	1.799	30	50	EDEA	
CCOC(=O)/C(=N/c1ccc([N+](=O)[O-])cc1Br)NO	197498521	PXKRHDDNHFBHBI-UHFFFAOYSA-N	332.110	1.929	30	50	EDEA	
CN(C)C(=O)CN1C(=O)[C@@H]2CC[C@H]1CN(Cc1cccc(C#N)c1)C2	222450424	VQYQAYJCNLOMPD-SJORKVTESA-N	340.427	1.069	30	50	EDEA	
COC(=O)CC1(NC(=O)CNc2ccc(C#N)cc2)CCOCC1	488046658	GBHHNHPRIPSQMC-UHFFFAOYSA-N	331.372	1.199	30	50	EDEA	
O=C(N[C@H]1C[C@@](CO)(c2ccccc2)C1)c1cccc(C#CCO)c1	886904473	AZTYQKUQDPBFDO-TYKWCNGQSA-N	335.403	1.853	30	50	EDEA	
C#CCCC1(CCNC(=O)CN2CCN(c3ccncc3)CC2)N=N1	2325891421	FREKNXLOZQGQGA-UHFFFAOYSA-N	340.431	1.285	30	50	EDEA	
C#CCNC(=O)CN1CCCN(c2ncc(Cl)c(C)c2C#N)CC1	253426702	NXOOSYYTSCZBKE-UHFFFAOYSA-N	345.834	1.177	30	50	EDEA	
C=CCN1C[C@@H](C(=O)N2CCCN(Cc3ccsc3)CC2)CC1=O	1529090966	LOKKQSKNAKCEJP-INIZCTEOSA-N	347.484	1.817	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1[N+](=O)[O-]	19882060	VXZWRHYINGXEBW-AWEZNQCLSA-N	333.344	1.441	30	50	EDEA	
Cc1cc(CNC(=O)[C@@H]2CCC(=O)N2Cc2cccc(C#N)c2)on1	376550886	HKXOPDDPEAWICN-INIZCTEOSA-N	338.367	1.662	30	50	EDEA	
C=CCCc1ccccc1NC(=O)N1CC[C@]2(C1)NC(=O)N(C)C2=O	337580567	BPBNNHZPGDYKFT-GOSISDBHSA-N	342.399	1.963	30	50	EDEA	
CC(C)[C@H]1CN(C(=O)c2ccc(C#N)nc2)C[C@@H]1NC(=O)N(C)C	1565506482	XYGIIMYCIIDRMC-CABCVRRESA-N	329.404	1.321	30	50	EDEA	
CC[C@@H]1OCCC[C@@H]1C(=O)N1CCN(c2ncccc2C#N)CC1	277895974	QUTDJAPXFQUQEM-HOTGVXAUSA-N	328.416	1.807	30	50	EDEA	
COc1nccc(N2C[C@H](c3ccc(C)o3)[C@@H](NC(C)=O)C2)c1C#N	213371087	RFTITULGQZXCHF-GJZGRUSLSA-N	340.383	1.972	30	50	EDEA	
O=C(N[C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)[C@@H]1CO1	1875382701	MNRXVNLBCPAPNE-STQMWFEESA-N	342.317	1.711	30	50	EDEA	
CN[C@H]1CC[C@@H](NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1	1875314936	AVOHLFYJBMEGHB-CALCHBBNSA-N	341.459	1.816	30	50	EDEA	
N#Cc1cc2cccnc2nc1N[C@@H]1C[C@H](Cn2ccnc2)C[C@H]1O	1875398393	OGVWWRHHLXLTMA-APHBMKBZSA-N	334.383	1.950	30	50	EDEA	
C=C[C@@H]1OCC[C@H]1CNC(=O)N1CCC[C@@H](Cc2nc(C)no2)C1	895445505	YTOVJYBAFZDZPZ-KKUMJFAQSA-N	334.420	1.933	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H](C)c2nnc(C(=O)OC)s2)N=N1	2325899664	QGFWIAZRRAJHNG-SECBINFHSA-N	335.389	1.858	30	50	EDEA	
O/C(=N/C[C@@H]1C[C@H](F)CN1Cc1nccs1)[C@@]1(O)CCSC1	328640723	QCIHVVYSSYYSIL-COPLHBTASA-N	345.465	1.880	30	50	EDEA	
CCOc1cccc(/C=N/C[C@@H]2CCN(S(C)(=O)=O)C2)c1O	133101719	RBVRDUYKPGZZTE-SEJMYLSOSA-N	326.418	1.491	30	50	EDEA	
Cc1nsc(N2CCN(Cc3noc(C4CC4)n3)CC2)c1C#N	287633365	ZRDUNLBAWRXULH-UHFFFAOYSA-N	330.417	1.906	30	50	EDEA	
CC(=O)N1C[C@@H](Nc2ncc(C#N)cc2F)[C@H](c2cn(C)cn2)C1	952849119	HXCNSZMWARIACS-SWLSCSKDSA-N	328.351	1.252	30	50	EDEA	
CS(=O)(=O)c1cccc([C@H](NC(=O)[C@@H]2CO2)c2ccccc2)c1	1875373255	WYXWUURZQAQRCE-JKSUJKDBSA-N	331.393	1.695	30	50	EDEA	
N#Cc1cc(C(=O)N[C@@H]2CCN(Cc3ccc(F)cc3)C2=O)c[nH]1	191474156	QEBYLLIERWKROK-OAHLLOKOSA-N	326.331	1.556	30	50	EDEA	
C[C@@H]1CN(C(=O)c2ccc(C#N)n2C)CCN1c1ccncc1F	2325782084	VSZWYJBTGZGAIV-GFCCVEGCSA-N	327.363	1.782	30	50	EDEA	
C=CCN(CC=C)C(=O)CN1CCc2nc[nH]c2[C@@H]1c1cccnc1	65451160	HHBXVGQKIRXWIE-IBGZPJMESA-N	337.427	1.953	30	50	EDEA	
CN(C)C[C@H](O)c1cc2n(n1)CCCN(Cc1ccc(C#N)cc1)C2	220656763	WTBDMSARIBIBIU-IBGZPJMESA-N	339.443	1.756	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1	252428495	IAYDKOSTOQHWAU-KHYZFIBTSA-N	337.335	1.982	30	50	EDEA	
Cn1c(O)nnc1[C@@H]1[C@H](C2CC2)CCN1c1ncc(C#N)cc1F	1875399587	DOGGQYGZOJRDOX-AAEUAGOBSA-N	328.351	1.904	30	50	EDEA	
C=CCN1CC[C@@H](N(C)C(=O)c2cccc(NC(=O)C=C)c2)C1=O	868015922	GYXOCMRPYAGQON-OAHLLOKOSA-N	327.384	1.670	30	50	EDEA	
CCn1cnnc1[C@H]1CN(/C(O)=N/Cc2cccc(C#N)c2)CCO1	328618956	FHLHHHNAFGUQNV-OAHLLOKOSA-N	340.387	1.657	30	50	EDEA	
CCc1nn(Cc2cc(=O)n3ccsc3n2)c(=O)c(C#N)c1CC	264654621	QDTWVGBRSNEAFE-UHFFFAOYSA-N	341.396	1.357	30	50	EDEA	
C=CCN(Cc1ccccc1)S(=O)(=O)N1CCC[C@@H](C(=O)O)C1	645952513	LFXAMNQPNYJESV-OAHLLOKOSA-N	338.429	1.716	30	50	EDEA	
N#Cc1cccc(CS(=O)(=O)N2CCS[C@H]3COCC[C@H]32)c1	246614035	DRIZIFZRGLDWLA-CABCVRRESA-N	338.454	1.594	30	50	EDEA	
CCS(=O)(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F	405163110	ILUZMWXSVTUWCY-UHFFFAOYSA-N	329.202	1.887	30	50	EDEA	
COC[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc(C#N)c(Cl)c1	285223796	XBOLUWVIYNAXBO-RYUDHWBXSA-N	344.820	1.636	30	50	EDEA	
C=CCN1CC[C@]2(CCC1=O)CN(C(=O)c1[nH]cnc1C)CCN2C	91425001	XOQUIOPVWJDTHQ-GOSISDBHSA-N	345.447	1.043	30	50	EDEA	
Cc1ccc(S(=O)(=O)N/C(=N\CC(=O)O)c2ccccc2)cc1	6245007	BBMKBRWNSVJSAF-UHFFFAOYSA-N	332.381	1.805	30	50	EDEA	
Cc1noc([C@H]2CC(=O)N(C3CN(c4cccc(F)c4C#N)C3)C2)n1	864308310	UJFNAWCVGSTJLN-NSHDSACASA-N	341.346	1.594	30	50	EDEA	
CNC(=O)C[C@@H]1CN(c2ccc(C#N)c(Br)c2)C[C@H]1O	1875398494	SQNGUACRKNTQHA-ZWNOBZJWSA-N	338.205	1.254	30	50	EDEA	
C=CCn1c(=N)c(C(=O)NCC)cc2c(=O)n3cccc(C)c3nc21	100627447	HJTQAHLZCKBAEB-UHFFFAOYSA-N	337.383	1.373	30	50	EDEA	
COc1nc(OC)c(OC)c(B2OC(C)(C)C(C)(C)O2)c1OC	170017277	HFGRCPJXQVCNSG-UHFFFAOYSA-N	325.170	1.415	30	50	EDEA	
COc1cc(/C(O)=N/C[C@@H]2CCC[C@H]2NS(C)(=O)=O)ccc1F	331059616	SNKRYOLJYLMFMJ-WCQYABFASA-N	344.408	1.857	30	50	EDEA	
Cc1ccc(N2CC[C@@H](N[C@H](C(N)=O)c3ccc(C#N)cc3)C2=O)cc1	170644458	NMBKFGAGUSAIDZ-MSOLQXFVSA-N	348.406	1.788	30	50	EDEA	
CCOC(=O)[C@@](O)(CC(=O)Nc1ccc(C#N)cc1)C(F)(F)F	2770291	RVYJYFATDOZCAL-ZDUSSCGKSA-N	330.262	1.743	30	50	EDEA	
C[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC[C@@H]1C(=O)O	319041634	UJDOHQWGVJENLT-ONGXEEELSA-N	342.804	1.943	30	50	EDEA	
COCc1nsc(N2C[C@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)n1	253392195	FBPCZQPNLMYEMZ-MGPLVRAMSA-N	341.396	1.534	30	50	EDEA	
N#Cc1csc(C(=O)N[C@H]2CCCN(c3cccnc3)C2=O)c1	183051544	XPXGRTMQJXQPPF-ZDUSSCGKSA-N	326.381	1.940	30	50	EDEA	
N#Cc1ccc(OCCN2CCC([C@@H](O)C(=O)NC3CC3)CC2)cc1	299742200	IQCFCHQBQABDRM-GOSISDBHSA-N	343.427	1.289	30	50	EDEA	
COC(=O)/C=C1\S/C(=N\N=C\c2ccc3c(c2)OCO3)NC1=O	17028719	WUIQZNFRDHANJL-PGXQJWPDSA-N	333.325	1.025	30	50	EDEA	
O/C(=N/[C@@H]1CC[C@H](F)C1)N1CC[C@@H](Nc2ccc3nccn3n2)C1	329697324	FCOMBQKUPOCDOQ-YNEHKIRRSA-N	332.383	2.020	30	50	EDEA	
CN(C(=O)c1cc(C#N)cn1C)[C@@H]1CS(=O)(=O)c2ccccc21	366689409	QTWBHEKHJAVQJX-CQSZACIVSA-N	329.381	1.497	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@@H](C(C)C)N2CCN(C)CC2)N=N1	952883421	WYGXNJZHDULWFB-INIZCTEOSA-N	333.480	1.730	30	50	EDEA	
C[C@](O)(C(=O)N1CCC(N=c2ccc(C#N)c[nH]2)CC1)C(F)(F)F	2325804484	SDCCSBCTHHYUIM-AWEZNQCLSA-N	342.321	1.091	30	50	EDEA	
C#CCCC1(CCC(=O)N2Cc3nccn3C[C@@H](C(=O)O)C2)N=N1	2325900796	JMMLZKGJUHQTHE-GFCCVEGCSA-N	329.360	1.282	30	50	EDEA	
CS(=O)(=O)OC[C@@]12CC=CC[C@]1(COS(C)(=O)=O)CCC2	101138247	BYDSMOOXXRXSNU-BETUJISGSA-N	338.447	1.446	30	50	EDEA	
N#Cc1ccc(C(=O)NC[C@@H](c2cccnc2)N2CCOCC2)cn1	221445000	KWHLNRCFRWTPKT-KRWDZBQOSA-N	337.383	1.152	30	50	EDEA	
CCOC1(OCC)N=C(N)[C@]2(C#N)[C@H](c3ccc(OC)cc3)[C@@]12C#N	230025478	UFUMKBVNIAIPLX-BHYGNILZSA-N	340.383	1.910	30	50	EDEA	
N#Cc1ccc(CN2C[C@H](CO)[C@H](CN3CCC(O)CC3)C2)cc1	95380485	UTXGMCCWUADLCR-QZTJIDSGSA-N	329.444	1.055	30	50	EDEA	
CN1C[C@@H](NC2CCN(Cc3ccc(C#N)cc3)CC2)CCC1=O	181780633	SUPLJPLECCYFHQ-SFHVURJKSA-N	326.444	1.733	30	50	EDEA	
N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)c2cc(C#N)c[nH]2)cc1	1565516130	KWPAZQOTMAINFS-IRXDYDNUSA-N	336.351	1.724	30	50	EDEA	
CCNC(=NC[C@H](c1ccc(OC)cc1)N1CCOCC1)NCC	170610533	GBZIHUSTSOXTLK-QGZVFWFLSA-N	334.464	1.644	30	50	EDEA	
N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1	18093460	NLSYZFXFDDMXNG-UHFFFAOYSA-N	329.268	1.801	30	50	EDEA	
C=CCn1nnc(NC(=O)c2ccc(OC)c(Br)c2)n1	10010715	GKAOKXXNDXKWEX-UHFFFAOYSA-N	338.165	1.883	30	50	EDEA	
C=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(CCC)c(=O)n1C	10329969	PBZINEWJUSYBGO-LLVKDONJSA-N	330.392	1.250	30	50	EDEA	
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2cc(N)ccn2)cc1	219164595	DZEIHNPPMJRISY-IAGOWNOFSA-N	338.367	1.502	30	50	EDEA	
C=C(C)COc1ccc(C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)cc1	219303273	PKLKPHUFHLTKKW-CVEARBPZSA-N	349.383	1.630	30	50	EDEA	
N#C[C@H]1CN(S(=O)(=O)N2CCC3(CCCCC3)CC2)CCO1	364446604	PMIVEYRKCWHDMN-AWEZNQCLSA-N	327.450	1.502	30	50	EDEA	
N#Cc1ccc(N2CCN(C(=O)C[C@@H](O)c3ccccc3)CC2)cn1	374914984	PXSLERJJZANIDC-GOSISDBHSA-N	336.395	1.726	30	50	EDEA	
COc1ccc(NC(=O)Cn2cc(Nc3nccnc3C#N)cn2)cc1	241368041	MJNWKFPIKXQMOU-UHFFFAOYSA-N	349.354	1.936	30	50	EDEA	
C=CC[C@]1(C(=O)O)CCCN(c2cc(N)nc(N3CCOCC3)n2)C1	91350745	SGESFCTYYIQOKK-KRWDZBQOSA-N	347.419	1.143	30	50	EDEA	
N#Cc1ccc(OC[C@H](O)CN2CCC(n3cccn3)CC2)cc1	304007612	TXBPPCNKFNRGMI-QGZVFWFLSA-N	326.400	1.832	30	50	EDEA	
CN(C(=O)CN1CCOC[C@@H]1[C@@H]1CCC[C@@H]1O)C1(C#N)CCCCC1	408043509	PNBBPOGONGPIGN-BBWFWOEESA-N	349.475	1.533	30	50	EDEA	
CCn1cc(CN2CCCN(/C(O)=N/[C@@H]3CCC[C@H]3OC)CC2)cn1	328587616	DBOJIYXLPSZJAQ-IAGOWNOFSA-N	349.479	1.892	30	50	EDEA	
COCCN1C[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(C#N)cc3)C2)CC1=O	2325784329	UQKYAJIHIFXENB-ULQDDVLXSA-N	341.411	1.415	30	50	EDEA	
COc1cc(-c2c(C#N)c(N)nc3nc(S)[nH]c(=O)c23)ccc1O	1797795	HSSAIFWPEFRQKB-UHFFFAOYSA-N	341.352	1.442	30	50	EDEA	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)O)c(OC)c1	4638161	NWNBFXOOUAKJGP-AWEZNQCLSA-N	335.312	1.073	30	50	EDEA	
Cn1cc(C/C(O)=N/C[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)cn1	328637784	OVAIBAYRJCBZNT-GJZGRUSLSA-N	334.399	1.265	30	50	EDEA	
CCCN(C[C@@H]1CCCCO1)/C(O)=N/CC(=O)N1CCOCC1	329243254	STQFFGYQKSJXJP-AWEZNQCLSA-N	327.425	1.040	30	50	EDEA	
O=C(C/N=C(/O)c1cc(F)cc(F)c1)N1CCN(C2CCC2)CC1	329371206	IXUINSCRXHOKQD-UHFFFAOYSA-N	337.370	1.966	30	50	EDEA	
CC(C)[C@H]1N(C)C[C@]12C[C@@H](O)[C@H](NC(=O)Cc1ccc(C#N)nc1)C2	888094600	FCHQWCLIFZJZIT-RWQQGDIJSA-N	342.443	1.092	30	50	EDEA	
Cc1cc(S(=O)(=O)N[C@H]2CCO[C@@H]2c2nccn2C)ccc1C#N	278086140	VERHHYNOLDRCRV-GJZGRUSLSA-N	346.412	1.409	30	50	EDEA	
OC[C@H](O)[C@H]1Oc2nc3ccccc3nc2/C1=N/Nc1ccccc1	19879287	OJWULAGRWCCWTE-ZBABHHGUSA-N	336.351	1.560	30	50	EDEA	
C[C@@H]1CN(C(=O)NCCNc2ncccc2C#N)CC[C@@H]1C(=O)O	861450436	VQMODYNLPRIDEI-YPMHNXCESA-N	331.376	1.117	30	50	EDEA	
COc1ccc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cc1F	2325863302	CZDGWKYZWBMVCG-UHFFFAOYSA-N	331.332	1.729	30	50	EDEA	
OCCN(CC#C[C@](O)(c1ccccc1)c1cccc(F)c1)CCO	1831275	GCEXRGNCFZTKTJ-FQEVSTJZSA-N	343.398	1.352	30	50	EDEA	
C=CCN1C[C@@H](C(=O)NCc2ccc(N3CCCC3=O)cc2)CC1=O	65507978	SBZGUSUUHMMBAA-HNNXBMFYSA-N	341.411	1.464	30	50	EDEA	
C[C@H](c1ccccc1)N1C[C@H](/C(O)=N/Cc2nnn(C)n2)CC1=O	328588467	PVJAXCJQWCQVRN-DGCLKSJQSA-N	328.376	1.276	30	50	EDEA	
N#Cc1ccc2ncc(CN3CCc4ccccc4[C@H]3C(N)=O)n2c1	374308567	KAKIMNGADUVXSZ-SFHVURJKSA-N	331.379	1.791	30	50	EDEA	
CS(=O)(=O)CCN1CCN(c2ccc(C#N)cc2Cl)CC1	277744944	LDQPEYJBZYOYAF-UHFFFAOYSA-N	327.837	1.378	30	50	EDEA	
C=CCN(c1ccc(C(=O)NCCCN(C)C)cc1)S(C)(=O)=O	13674378	TUIUCILABTVHSY-UHFFFAOYSA-N	339.461	1.320	30	50	EDEA	
COC(C)(C)C/N=C(/O)N[C@H](c1nc(C)no1)C1CCOCC1	328643855	YZVSVZGWJSPEEP-LBPRGKRZSA-N	326.397	1.774	30	50	EDEA	
COc1nn(C)cc1N=C(O)N1CCOC[C@@H]1[C@@H]1CCC[C@H]1OC	329076858	CIAXMIZHRKTROT-IACUBPJLSA-N	338.408	1.490	30	50	EDEA	
CC(=O)NC1CC([C@H]2CCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	2325849227	JAOBREVLNHNPOE-AOCRQIFASA-N	325.412	1.864	30	50	EDEA	
N#Cc1cc(NCc2nnc3n2CCCCC3)cc(N)c1[N+](=O)[O-]	225816150	UBGJOQQXVMNEHQ-UHFFFAOYSA-N	327.348	1.979	30	50	EDEA	
C=CCN(CC=C)C(=O)CN1CCC[C@@H](c2cc(O)nc(C)n2)C1	65387218	GJJFPKKRMARETA-OAHLLOKOSA-N	330.432	1.871	30	50	EDEA	
C#C[C@@H](NC(=O)N1CCCN(c2nccc(OCC)n2)CC1)C(C)C	253432164	WXSARJCZHGDTEV-OAHLLOKOSA-N	345.447	1.755	30	50	EDEA	
N#CC1(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccncc3)C2)CCOCC1	219572119	VTPUHZJQYMDLND-UONOGXRCSA-N	329.356	1.029	30	50	EDEA	
N#Cc1cccc([C@@H]2CN(c3cncc(OCCO)n3)CCO2)c1	375271323	YOLLIMVFCPWHOD-HNNXBMFYSA-N	326.356	1.297	30	50	EDEA	
CN(C)C(=O)[C@H]1CC[C@@H](CNC(=O)NCC2CCC(C#N)CC2)O1	225654074	MENQPDHCGHVEIB-PFSRBDOWSA-N	336.436	1.251	30	50	EDEA	
N#CCc1ccccc1CC(=O)N[C@@H]1C[C@H](Cn2ccnc2)C[C@H]1O	1875402949	OXRHMKBFGBUMAF-BMGDILEWSA-N	338.411	1.448	30	50	EDEA	
Cc1nc([C@@H]2CN(C)CC23CN(Cc2ccc(C#N)c(C)c2)C3)n[nH]1	1775957712	JUJGRLMDCSURNG-KRWDZBQOSA-N	336.443	1.824	30	50	EDEA	
CC1=C(C(=O)OCCC#N)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1	4491894	FDJWIZXHXCVGGH-ZDUSSCGKSA-N	330.300	1.680	30	50	EDEA	
N#C[C@H]1CN(S(=O)(=O)CC2CC2)C[C@]12C(=O)Nc1ccccc12	253392821	WXHCSSNOIUHOLY-LRDDRELGSA-N	331.397	1.072	30	50	EDEA	
Cc1ccc(O)c(C(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)c1	155619802	WDIPTJMPHIOWSA-ZDUSSCGKSA-N	337.383	1.713	30	50	EDEA	
C[C@H](Oc1ccccc1C#N)C(=O)N(CCC(=O)O)C1CCOCC1	299750026	MLFUWPZGZAARKJ-ZDUSSCGKSA-N	346.383	1.808	30	50	EDEA	
C=CCN(Cc1cccc(F)c1)C(=O)C(=O)N1CCC(NCC)CC1	1875286267	OUZSYBABQAVJGX-UHFFFAOYSA-N	347.434	1.941	30	50	EDEA	
C#C[C@H](Cc1ccc(F)cc1)N(C)C(=O)C[C@@H]1C=CS(=O)(=O)C1	1875297762	CPLXKQGSMPNEEM-GOEBONIOSA-N	335.400	1.777	30	50	EDEA	
N#Cc1cc(F)c(S(=O)(=O)N(CCC(=O)O)C2CC2)c(F)c1	776657671	OMLOORWHOROQDP-UHFFFAOYSA-N	330.312	1.464	30	50	EDEA	
C=CCn1c(Oc2ccc(F)cc2F)nc2c1c(=O)n(C)c(=O)n2C	16576594	LTAKDXGIGJXFSC-UHFFFAOYSA-N	348.309	1.690	30	50	EDEA	
N#Cc1cnc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cn1	121684346	LCSRVWVEKZWKAE-UHFFFAOYSA-N	341.802	1.893	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2CCCCN2C(=O)[C@@H]2CCCO2)N=N1	2325891208	YHAPMZWHAUDIIW-CABCVRRESA-N	346.431	1.628	30	50	EDEA	
C[C@H](/N=C(/O)CN1CCO[C@@H](c2nncn2C)C1)c1cccs1	328638113	OXCJIXSWPUNRGJ-NWDGAFQWSA-N	335.433	1.968	30	50	EDEA	
N#Cc1ccc(C[C@@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1	1406315	BEGPCWOPUVAXQP-OAHLLOKOSA-N	330.365	1.532	30	50	EDEA	
C[C@@H]1CN(c2ncc(Br)cc2C#N)CC[S@](=O)C1	295093672	SMIKUOGWXXWOSY-LZVRBXCZSA-N	328.235	1.921	30	50	EDEA	
CN(Cc1cn2ccccc2c1C#N)C[C@H]1OCC[C@H]1c1nc[nH]n1	952890048	NMESNXGIGLVWOD-RHSMWYFYSA-N	336.399	1.934	30	50	EDEA	
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CCN(c2ccccc2)CC1	225703272	MJMJEBUPWBCJOB-HNNXBMFYSA-N	336.461	1.535	30	50	EDEA	
C=CCOCC(=O)N(Cc1nccn1CC)[C@@H]1CC12CCNCC2	435555199	DQAHJCPITIPGDI-OAHLLOKOSA-N	332.448	1.576	30	50	EDEA	
C=CCN(c1ccc(C(=O)N2CCN(C)CC2)cc1)S(C)(=O)=O	4833068	VAIHQWVHMWWVJZ-UHFFFAOYSA-N	337.445	1.026	30	50	EDEA	
Cc1ccc(N2CCC[C@@H](/N=C(/O)Nc3ccn(C(C)C)n3)C2)nn1	328588571	SPRLKGRYYIJIOH-CQSZACIVSA-N	343.435	2.557	30	50	EDEA	
Cn1cc(N/C(O)=N/C[C@@H]2C[C@H](F)CN2Cc2nccs2)cn1	328635688	NOTRJHBKTIAPNR-JQWIXIFHSA-N	338.412	1.815	30	50	EDEA	
CN1CC[C@@H](N2CCC(NC(=O)[C@]3(C#N)CC34CCCC4)CC2)C1=O	333532179	YJVPPIOAAJKALI-DNVCBOLYSA-N	344.459	1.272	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N1CCC(C)(C)S(=O)(=O)CC1	366705141	AYARKHPECUAOLE-KGLIPLIRSA-N	344.477	1.576	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CCOC[C@@](O)(CN3CCCC3)C2)n1	77536194	GQGXTGULXFNMHN-GOSISDBHSA-N	330.432	1.234	30	50	EDEA	
CCN1C(=O)CC[C@H](CNc2cnc(C#N)cn2)[C@H]1c1nccn1C	952852472	BDBZHIRXWXAXQT-WBMJQRKESA-N	339.403	1.493	30	50	EDEA	
C=C(Cl)C[C@H](N)C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21	876568116	JIMBLWAIHFDQKH-RYUDHWBXSA-N	328.821	1.491	30	50	EDEA	
C#CCCC1(CCNC(=O)CN2CCCC3(CC3)S2(=O)=O)N=N1	1875380976	GEZZDDNCIAJOAS-UHFFFAOYSA-N	338.433	1.026	30	50	EDEA	
CC[C@@H](C#N)NC(=O)c1cc(-c2ccco2)n2cnc(C(N)=O)c2n1	1875388539	GAJIZVBFZUUBQB-VIFPVBQESA-N	338.327	1.120	30	50	EDEA	
Cc1cccc(S(=O)(=O)NC2CCN(CC(F)F)CC2)c1C#N	170598301	JIZFVNIEPWGXSK-UHFFFAOYSA-N	343.399	1.875	30	50	EDEA	
C=CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	5976062	GNTAVKNCYUUNMK-ZDUSSCGKSA-N	328.821	1.795	30	50	EDEA	
C=CCn1nc(Oc2nc(NCC)nc(NC(C)C)n2)ccc1=O	16626434	AXBHCYOJHRQIOD-UHFFFAOYSA-N	331.380	1.659	30	50	EDEA	
CCCn1c(=O)c(C(=O)OCC)c([C@@H](C#N)C(N)=O)c2ccccc21	169483823	HSIQUNOUNOIFBP-GFCCVEGCSA-N	341.367	1.681	30	50	EDEA	
N#Cc1ccc(N2CCC[C@@H](NC(=O)[C@H]3C[C@@](F)(CO)C3)C2)c(F)c1	2325805414	GYXYYCFQQHMQHY-HBUWYVDXSA-N	349.381	1.893	30	50	EDEA	
C#CCN1CCC[C@@H](NS(=O)(=O)c2ccc(F)c(F)c2F)C1	885513865	IMAGIUVEXOYJNJ-SNVBAGLBSA-N	332.347	1.480	30	50	EDEA	
C=CCC[C@H](CN(C)CC(=O)N(C)C)Oc1ccnc(OC)c1C#N	72430413	MICISEWJQHJBIK-CQSZACIVSA-N	346.431	1.695	30	50	EDEA	
C=C(C)CNC(=O)c1cn(C[C@@H]2CCCN2C(=O)OC(C)(C)C)nn1	408519753	YSEVRSBGXGAJFC-ZDUSSCGKSA-N	349.435	1.984	30	50	EDEA	
CN1CCC[C@@H](C(=O)N2CCCN(Cc3ccccc3C#N)CC2)C1	1772701446	OKSSOILVTMHRMM-LJQANCHMSA-N	340.471	1.934	30	50	EDEA	
CCOc1ccc2nc(N/C(=N/C(C)=O)NC(C)=O)nc(C)c2c1	5009931	WKKVESWAOMXLIW-UHFFFAOYSA-N	329.360	1.787	30	50	EDEA	
N#Cc1cccc(CCNC(=O)N2CCC[C@H]2C(=O)NC2CC2)c1	374276902	GLRPKVXVNUEZJO-INIZCTEOSA-N	326.400	1.553	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(c2ccc(Cl)c(C#N)n2)C1	886065369	BACJOMMHZFOORW-HNNXBMFYSA-N	332.795	1.309	30	50	EDEA	
C=C(Br)Cn1nnnc1N1CCO[C@](C)(C(F)F)C1	1772539536	ZIUPHVLEJWSESW-JTQLQIEISA-N	338.156	1.442	30	50	EDEA	
CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)c1cnc(C#N)cn1	328631490	RBBYFBQCNYIDMX-SUMWQHHRSA-N	325.420	1.601	30	50	EDEA	
C#CCNC(=O)[C@@H](NC(=O)c1[nH]c2ccccc2c1Cl)[C@@H](C)O	426606747	MXBLJVXPBDBVAV-RNCFNFMXSA-N	333.775	1.050	30	50	EDEA	
C[C@H]1CN(C[C@@H]2CN(Cc3ccccc3C#N)C[C@@H]2CO)C[C@@H](C)O1	91793135	DPRSLFSAWFPYGL-WOUAJJJCSA-N	343.471	1.708	30	50	EDEA	
C#CCO[C@@H](C)C(=O)N1CC(C)(c2nnc(-c3ccccn3)o2)C1	952894336	ZMHQBQOTEJHCNY-LBPRGKRZSA-N	326.356	1.270	30	50	EDEA	
CN1CCN(C(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1	169743740	ZYDMNNQZEUSDGG-UHFFFAOYSA-N	330.237	1.373	30	50	EDEA	in-vitro
C=CCn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(C)cn23)n(C)c1=O	4250562	VIOWIXHVBKQBJE-UHFFFAOYSA-N	349.394	1.941	30	50	EDEA	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(N)=O	8783709	ACGCZBGBXNSCGX-UHFFFAOYSA-N	345.428	1.280	30	50	EDEA	
CN(C(=O)c1ccc(C#N)nc1)[C@H]1CCN(c2ccccc2F)C1=O	115382412	VKUGOXLKIBUWEN-INIZCTEOSA-N	338.342	1.970	30	50	EDEA	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC(OC2CCCC2)CC1	253398706	LETOERWXKZQCQF-ZDUSSCGKSA-N	329.466	1.746	30	50	EDEA	
N#Cc1cc2n(n1)CCCN(C(=O)/C=C/c1cc(CO)cs1)C2	1506421280	ILTZLDKTFBEZEN-NSCUHMNNSA-N	328.397	1.754	30	50	EDEA	
Cc1nnc(N2C[C@H](c3cnn(C)c3)[C@@H](C(=N)O)C2)c(C#N)c1C	328954532	ONGRCWMSBLXYEY-KGLIPLIRSA-N	325.376	1.454	30	50	EDEA	
C=C(C)CS(=O)(=O)N1CCN(Cc2cn3ccccc3n2)CC1	280482566	AOLQYPRWVHBVSE-UHFFFAOYSA-N	334.445	1.358	30	50	EDEA	
CC(C)n1cc([C@@]2(O)CCN(CCOc3cccc(C#N)c3)C2)nn1	285074211	XSRSWCQDZSXJGU-GOSISDBHSA-N	341.415	1.703	30	50	EDEA	
Cn1ncc2c(N3CCN(C(=O)C#Cc4ccccc4)CC3)ncnc21	175966057	KDWVKYTWOMHHLU-UHFFFAOYSA-N	346.394	1.064	30	50	EDEA	
CC#CC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CCOC2	1875369930	QVXAJBFYRDHMDW-RDTXWAMCSA-N	336.432	1.790	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(Cc2ccc(C#N)cc2F)C1	886088905	PATUNUXMBKAQLR-QGZVFWFLSA-N	329.379	1.395	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2cn(C[C@@H]3CCOC3)nn2)N=N1	2325900345	UVTABDXZIUGTDL-ZDUSSCGKSA-N	330.392	1.287	30	50	EDEA	
C=CCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	92994	LBTKJZLUWPZJDQ-UHFFFAOYSA-N	342.424	1.944	30	50	EDEA	
C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1	252679138	IJHSGSXNAKKJPN-BMGDILEWSA-N	343.427	1.383	30	50	EDEA	
N#Cc1cc([N+](=O)[O-])cnc1NCCOc1ccc2c(c1)OCO2	328589716	NCHGGVJTRRFIMH-UHFFFAOYSA-N	328.284	2.081	30	50	EDEA	
Cn1cnnc1[C@H]1CN(/C(O)=N/CCc2ccccc2F)CCO1	328641864	YDJYFJSBWPUSSR-CQSZACIVSA-N	333.367	1.484	30	50	EDEA	
N#Cc1ccccc1N1CCC(CNC(=O)[C@@]2(O)CCSC2)CC1	363920057	XZUGGOWIPYGSBR-GOSISDBHSA-N	345.468	1.759	30	50	EDEA	
CN(C)/C=C1\C(=O)c2cc3c(cc2[C@H]1NC(=O)C(F)(F)F)OCO3	12861314	VMYJIROVIFTUGS-DJTUGOFGSA-N	342.273	1.777	30	50	EDEA	
O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C\c2cccc(O)c2O)c1	17070840	IGKHGHYQECPUQO-ZSOIEALJSA-N	337.313	1.318	30	50	EDEA	
C=CC[C@]1(CO)CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1	91914959	GYOZLQKYEMGBNY-INIZCTEOSA-N	339.413	1.724	30	50	EDEA	
N#CC1(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CC3CCNCC3)C2)CC1	215522713	DXIRKJGNFHCPDP-CVEARBPZSA-N	344.459	1.129	30	50	EDEA	
C=CCN1CCC[C@]2(CO)CCN(C(=O)Cc3cc(C)no3)C[C@@H]12	1704313277	IDJPWXSYCGASFV-SJLPKXTDSA-N	333.432	1.387	30	50	EDEA	
CCCN=C(NCc1sc(C)nc1C)N1CC[C@H](C(=O)NC)C1	2325826615	HARHDCUVYRDMND-ZDUSSCGKSA-N	337.493	1.683	30	50	EDEA	
COC(=O)CSc1nnc(N/N=C(\C)c2ccc3c(c2)OCO3)[nH]1	6317198	IHBCRUOSWCHCKX-LZYBPNLTSA-N	349.372	1.635	30	50	EDEA	
O/C(=N/Cc1ccoc1)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1	328629991	IXWZLPIYICOQQP-GJZGRUSLSA-N	333.367	1.686	30	50	EDEA	
C#CCN(C)CCCNC(=O)c1nc(C)n(-c2ccc(F)cc2)n1	293971237	MBQVAJCOEMDMQQ-UHFFFAOYSA-N	329.379	1.400	30	50	EDEA	
CC(C)(C)OC(=O)N1CCn2ncc(B3OC(C)(C)C(C)(C)O3)c2C1	206057856	LALHIGTULYBLSQ-UHFFFAOYSA-N	349.240	1.933	30	50	EDEA	
Cc1nc(=O)cc([C@H]2CCCN(Cc3ccc(C#CCO)s3)C2)[nH]1	215620807	RZHINNPFGOYQLU-AWEZNQCLSA-N	343.452	1.863	30	50	EDEA	
CS[C@@H](C)C/N=C(/O)NC1CCN(c2nccn(C)c2=O)CC1	328627254	FXXGFYIXANBCED-NSHDSACASA-N	339.465	1.004	30	50	EDEA	
Cc1nc2n(c1C)CCN([C@H]1CCN(c3ccc(C#N)cc3)C1=O)C2	369262277	AGIJPVAKBXTXFS-KRWDZBQOSA-N	335.411	1.993	30	50	EDEA	
CNS(=O)(=O)C[C@@H]1CCCN1c1nc2c(cc1C#N)CCCC2	408049687	CXIUSTHIOAIQHH-AWEZNQCLSA-N	334.445	1.350	30	50	EDEA	
C=CCC(=O)N[C@@H]1CC[C@@H]2CN(C(=O)[C@@H]3CN4CCC3CC4)C[C@H]21	1875340399	ZGUKKOVQUXHYCY-QBPKDAKJSA-N	331.460	1.258	30	50	EDEA	
C[C@H](C#N)CNS(=O)(=O)[C@@H](C)CCN1C(=O)c2ccccc2C1=O	1775989049	AYCXPVDCDCFEGX-NEPJUHHUSA-N	349.412	1.140	30	50	EDEA	
N#Cc1ccc(C(=O)N[C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)cn1	72165998	BNAFRKXTZJTVOT-MRXNPFEDSA-N	338.342	1.623	30	50	EDEA	
N#Cc1cc(N2CCC[C@@H]2CN2CCC[C@H]2CO)ccc1[N+](=O)[O-]	241367975	MIXAQMWVQIIIMH-CVEARBPZSA-N	330.388	1.892	30	50	EDEA	
CC(=O)OCCN(C(C)=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1	258840082	YXIKUBFSVZLGQC-UHFFFAOYSA-N	348.208	1.297	30	50	EDEA	
C=CCN1C[C@H](C(=O)NC2CCN(Cc3cccnc3)CC2)CC1=O	820474869	PZHNKPRHHCUNMS-MRXNPFEDSA-N	342.443	1.197	30	50	EDEA	
CN(Cc1nc[nH]n1)C(=O)[C@H]1CCN(c2ccc(C#N)cc2F)C1	367640477	ZLQIOOIHYWRNHG-LBPRGKRZSA-N	328.351	1.300	30	50	EDEA	
N#C[C@]1(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)CC12CCOCC2	2325814344	NMYDRZCYWNNGED-BEFAXECRSA-N	339.395	1.136	30	50	EDEA	
CN1CCN(C[C@H]2CCCN(C(=O)c3ccccc3C#N)C2)CC1	219308038	RFDAJAAFGITLQL-MRXNPFEDSA-N	326.444	1.658	30	50	EDEA	
N#C[C@@H]1CCC[C@H]1/N=C(/O)Nc1nc(CN2CCOCC2)cs1	329740823	OGBXPZAMDHEVMX-WCQYABFASA-N	335.433	1.993	30	50	EDEA	
COc1ccc2c(c1)CCN(S(=O)(=O)N(C)[C@H](C)CC#N)CC2	374588222	ZQDCJSJNFWPUTE-CYBMUJFWSA-N	337.445	1.575	30	50	EDEA	
C[C@]1(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)CCCCO1	82100052	FDPARKLIXQXJMA-GOSISDBHSA-N	327.384	1.693	30	50	EDEA	
Cc1cc([C@H](C#N)C(=O)C[C@]2(C(F)(F)F)CNC(=O)C2)nc(C)n1	1875307914	WFQZNVLKVIKTIP-IINYFYTJSA-N	340.305	1.728	30	50	EDEA	
CC1(C)OB(c2ccc(C(=O)N3CCOCC3)c(F)c2)OC1(C)C	170004320	CHLPAMXFGIHSBE-UHFFFAOYSA-N	335.184	1.597	30	50	EDEA	
CC(C)(C)C(=O)N1CCN(/C(O)=N/CCC2(O)CCOCC2)CC1	329384516	RQTUNQYZYHJLQT-UHFFFAOYSA-N	341.452	1.022	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@H](c3ncn[nH]3)C2)c1	215867499	KMNTWZWUUXBQGG-INIZCTEOSA-N	338.411	1.947	30	50	EDEA	
C=CCc1cc(CN2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)ccc1OC	72427037	DJKSFYXBFJLPDQ-KBXCAEBGSA-N	330.384	1.056	30	50	EDEA	
Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@@H](c1ccccn1)[C@H]1C[C@@H](O)C1	223842468	XIZYLSACSKWNIA-AXAPSJFSSA-N	338.367	1.192	30	50	EDEA	
C=CCn1c(S[C@@H](C)C(=O)N(C)CC)nnc1C1CCNCC1	426632968	YVOFBITXORYKSD-LBPRGKRZSA-N	337.493	1.890	30	50	EDEA	
N#Cc1c[nH]c(=O)n(CC(=O)[C@H]2CCC[C@@H](C(F)(F)F)C2)c1=O	629186030	NGLKKVLBTAYABF-WCBMZHEXSA-N	329.278	1.346	30	50	EDEA	
N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)c2cccc(O)n2)cc1	1565510010	USZAZZYZHIENQM-HOTGVXAUSA-N	339.351	1.625	30	50	EDEA	
Cn1nc(C[C@H]2CCCC[C@H]2NCc2ccc(C#N)o2)n(C)c1=O	888099399	XUKOURAQEOCTNV-IUODEOHRSA-N	329.404	1.475	30	50	EDEA	
N#Cc1ccc(F)c(NC(=O)N2CC[C@@H](CN3CCOCC3)C2)c1	888364453	BZPCGAQGWYFDCE-AWEZNQCLSA-N	332.379	1.883	30	50	EDEA	
C#CCOc1ccccc1NC(=O)N1CCOC[C@H]1c1nc[nH]n1	225479507	ZTESCOPIAYMHBY-ZDUSSCGKSA-N	327.344	1.422	30	50	EDEA	
C=CCn1c(SCC(=O)N(CC)CC)nc(O)c(CC)c1=O	16514009	VBINZOVVRBGDOJ-UHFFFAOYSA-N	325.434	1.658	30	50	EDEA	
N#Cc1ccc(OCCCN2CCC[C@H]2c2nc(C(N)=O)no2)cc1	328651890	WDRNELUDUPGJHM-AWEZNQCLSA-N	341.371	1.646	30	50	EDEA	
Cc1noc([C@@H]2CN(C(=O)c3ccc(C#N)c(C)n3)CCN2C)n1	284543583	DZQXGTFWVSURIK-AWEZNQCLSA-N	326.360	1.082	30	50	EDEA	
C=CCN(C)c1nc(C)nc2c1CCN(C(=O)N1CCOCC1)CC2	72447546	PABSJPOSJQRENF-UHFFFAOYSA-N	345.447	1.260	30	50	EDEA	
CN(C(=O)NC1CCN(CC#N)CC1)[C@H]1CCCc2c1cnn2C	610988343	MBDSBIIDOWMUIO-HNNXBMFYSA-N	330.436	1.427	30	50	EDEA	
C[C@@H](Oc1ccccc1C#N)C(=O)N(C)Cc1cnn2c1CNCC2	952889594	BYFYNLMJIRKQRI-CYBMUJFWSA-N	339.399	1.284	30	50	EDEA	
CCN1C[C@]2(C[C@@H](O)[C@H](NCc3cc(C#N)n(C)c3)C2)[C@H]1C(C)C	888098009	WYRZAAKGCWOIMZ-MKXGPGLRSA-N	330.476	1.856	30	50	EDEA	
Cc1oc(C(=O)NCC#C[C@H]2CCCCO2)cc1S(C)(=O)=O	891106171	HYJHICAXNAFDPI-GFCCVEGCSA-N	325.386	1.294	30	50	EDEA	
COc1cccc(OCC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c1	5050913	TVHWRBIRJYTMLQ-UHFFFAOYSA-N	345.311	1.846	30	50	EDEA	
C=C(C)Cn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12	10233761	AFBSTMHICXWZRY-UHFFFAOYSA-N	329.404	1.560	30	50	EDEA	
CC#CC(=O)N1CCC[C@@H](N2CCN(c3ccc(OC)cc3)CC2)C1	64152542	LEXZYPZGSIPFSC-GOSISDBHSA-N	341.455	1.832	30	50	EDEA	
CN1CC[C@@H](CN/C(O)=N/CCn2ccnc2)[C@@H]1c1cccnc1	328630844	QHGNIGZHCHWKQZ-HOTGVXAUSA-N	328.420	1.475	30	50	EDEA	
O/C(=N/C[C@@H]1C[C@H](F)CN1Cc1nccs1)c1cnns1	328643512	RIHHNHOPWBNYCF-IUCAKERBSA-N	327.410	1.912	30	50	EDEA	
N#Cc1ccc(OC[C@H](O)CN2CCC[C@H]2Cn2cncn2)cc1	257365738	JOSJHWAVTFNUPH-JKSUJKDBSA-N	327.388	1.054	30	50	EDEA	
C[C@@H]1CN2CCC[C@H]2CN1C(O)=Nc1ccc2c(c1)OCC(=O)N2C	328588328	NVPMVSQIIBHJGA-OCCSQVGLSA-N	344.415	1.756	30	50	EDEA	
C=CCN1C[C@H](C(=O)Nc2ccccc2CN2CCOCC2)CC1=O	952961083	HVUXVPZGSOZNMC-MRXNPFEDSA-N	343.427	1.492	30	50	EDEA	
C=CCn1nnc(NC(=O)c2cc(Br)ccc2OC)n1	10010746	DXLJSVVAYAYHEN-UHFFFAOYSA-N	338.165	1.883	30	50	EDEA	
CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)C(O)=Nc1cnn(C)c1	328630050	PLCDWSARIZJNFW-HOCLYGCPSA-N	328.420	1.985	30	50	EDEA	
CC(=O)NCCNC(=O)Nc1ccc(OC(F)(F)F)c(C#N)c1	283026377	OQNVLUCZGAJRAK-UHFFFAOYSA-N	330.266	1.714	30	50	EDEA	
CC(C)(C)OC(=O)[C@@H]1CCN(S(=O)(=O)c2cccc(C#N)c2)C1	178607148	OITNIUDHJVJYIO-CYBMUJFWSA-N	336.413	1.911	30	50	EDEA	
N#Cc1cc(C(=O)N[C@H]2C[C@@H](Cn3cccn3)C[C@@H]2O)ccc1F	1857529058	JKUADUFQLLUQLI-RLCCDNCMSA-N	328.347	1.463	30	50	EDEA	
CC(C)[C@H]1CN2C[C@H](NS(=O)(=O)c3ccc(C#N)cc3)C[C@H]2CO1	1875248287	IJLDJVTWQJCZHP-HLLBOEOZSA-N	349.456	1.334	30	50	EDEA	
C[C@H](NC(=O)Nc1ccn(CC(=O)N(C)C)n1)c1ccc(C#N)cc1	263751224	WJITZWYPKHFIBI-LBPRGKRZSA-N	340.387	1.726	30	50	EDEA	
CO[C@@H]1CCN([C@H]2CCC[C@H]2NS(=O)(=O)c2cccc(C#N)c2)C1	886079904	MDQMUPYSKNCLEG-OIISXLGYSA-N	349.456	1.478	30	50	EDEA	
N#Cc1cc2n(n1)CCN(C(=O)c1ccc(-c3cncc(N)n3)cc1)C2	2356165345	DBVURPPUGNIRKU-UHFFFAOYSA-N	345.366	1.450	30	50	EDEA	
CC(=O)N[C@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)O	170007872	QVTNECPFQXDMQT-CQSZACIVSA-N	333.193	1.118	30	50	EDEA	
CO[C@]1(C)CCCN(/C(O)=N/[C@H]2CCCN(c3ccnn3C)C2)C1	328589048	ZPYHVFYXGALARZ-WMLDXEAASA-N	335.452	1.804	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1c1cccnn1)C(O)=Nc1ccccn1	328646678	SUKFTTWUBZVPHB-STQMWFEESA-N	330.367	1.966	30	50	EDEA	
C[C@]1(NC(O)=Nc2cnn(CC(F)(F)F)c2)CCS(=O)(=O)C1	331217713	QZBHKJJCJQFNSH-JTQLQIEISA-N	340.327	1.158	30	50	EDEA	
CNS(=O)(=O)[C@@H]1CCN(c2c(C#N)cnc3ccc(C)cc23)C1	368155610	PGUALBDFLJKVHG-CYBMUJFWSA-N	330.413	1.543	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)N1CCCN(C(=O)c2ccco2)CC1	378029109	FCUAGHRRCBORPL-UHFFFAOYSA-N	326.356	1.478	30	50	EDEA	
COC(=O)c1ccc(CN/C=C2/C(=O)Oc3ccccc3C2=O)o1	824197671	DIOHHSCENXUBSF-FMIVXFBMSA-N	327.292	1.842	30	50	EDEA	biogenic
N#Cc1csc(CN2CCC(N3CCS(=O)(=O)CC3)CC2)c1	191940839	PCSVYZPNYLKFQS-UHFFFAOYSA-N	339.486	1.315	30	50	EDEA	
C=CCn1cc(CNCCc2ccc(S(N)(=O)=O)cc2)c(C)n1	55252720	ULTWYTFQNNZUBF-UHFFFAOYSA-N	334.445	1.357	30	50	EDEA	
Cc1nnc(N2CCC[C@@H](c3nc(N(C)C)no3)C2)c(C#N)c1C	253419415	PLKBPLJMWMDQJN-GFCCVEGCSA-N	327.392	1.798	30	50	EDEA	
CC(C)C(=O)N1CCn2nc(CNC(=O)c3cc(C#N)c[nH]3)cc2C1	426383342	SJFWGGNNTKPJKY-UHFFFAOYSA-N	340.387	1.011	30	50	EDEA	
CN1CCCCC[C@@H]1C(=O)N1CCN(c2ccc(C#N)cn2)CC1	95380179	MYQUROUHJFPBAX-MRXNPFEDSA-N	327.432	1.476	30	50	EDEA	
Cc1nc(O)c(C#N)cc1C(=O)N[C@H]1CCOC[C@@H]1OCC1CCC1	1565510374	LYTRKJLUQOWWGC-HOTGVXAUSA-N	345.399	1.671	30	50	EDEA	
CCOC1(OCC)N=C(N)[C@]2(C#N)[C@H](c3ccc(OC)cc3)[C@]12C#N	169705252	UFUMKBVNIAIPLX-XIRDDKMYSA-N	340.383	1.910	30	50	EDEA	
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1Cl	4755643	RCCVHLXGDZTRFP-UWJMNNEMSA-N	341.776	1.745	30	50	EDEA	
CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C#N)c(=O)[nH]c1=O	2555711	XZJGRFIDWZFVIA-UHFFFAOYSA-N	345.668	1.375	30	50	EDEA	
CN([C@@]1(C#N)CCOC1)S(=O)(=O)c1ccccc1Br	129002996	XLWVIVDDBPNVPF-GFCCVEGCSA-N	345.218	1.752	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N1CCC[C@H]1CC(=O)c1cnn(C)c1	279641804	AODNRFSQDYZEER-ZMSDIMECSA-N	331.416	1.965	30	50	EDEA	
C=CC[C@@]1(CO)CCCN(C(=O)c2coc(CN3CCOCC3)c2)C1	91439829	SYSMGURIRXYCBB-LJQANCHMSA-N	348.443	1.903	30	50	EDEA	
C=CCNC(=O)c1sccc1S(=O)(=O)N1CCC(CO)CC1	408526070	VSSMNVOOWBRWMN-UHFFFAOYSA-N	344.458	1.057	30	50	EDEA	
CC(C)(C)OC(=O)N1CCN(/C(N)=N/[C@@H]2C[C@@H]3OCCC[C@@H]32)CC1	190090609	MYFDFFQTLLIMPN-MCIONIFRSA-N	338.452	1.421	30	50	EDEA	
CCOC(=O)CNC(=O)C1CCN(c2ccc(F)cc2C#N)CC1	154542208	LNKRGSWQIWYPNO-UHFFFAOYSA-N	333.363	1.593	30	50	EDEA	
CCS(=O)(=O)N1CCN(c2cccc(-n3cccc3)c2C#N)CC1	881871485	QBBFMJWSVQTARB-UHFFFAOYSA-N	344.440	1.821	30	50	EDEA	
C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1	2262019	ONPWMJPDBOMAJN-UHFFFAOYSA-N	342.424	1.944	30	50	EDEA	
CN(C)CC[C@@H]1CN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CCO1	20514916	OFHJPQYDKPKYQR-GOSISDBHSA-N	344.455	1.602	30	50	EDEA	
C/N=C(/NC[C@@H]1C[C@H]2CC[C@H]1O2)N1C[C@@H]2CN3CCCC[C@@H]3[C@H]2C1	252512104	MOGPMLATGWCTPH-KHHDSSOXSA-N	332.492	1.545	30	50	EDEA	
C/N=C(/NCCCOCC1CC1)N1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1	253428571	MHLXTHHLAQTVIX-KSZLIROESA-N	334.508	1.795	30	50	EDEA	
C=CCNc1ncnc2c1CCN(C(=O)COC[C@@H]1CCCO1)CC2	72439292	OTYYWTZBIDFGDI-AWEZNQCLSA-N	346.431	1.197	30	50	EDEA	
N#Cc1ccc(-n2nc(C3CCOCC3)nc2C2(C(N)=O)CC2)cc1	97570896	WYWZMDOEAUVSEC-UHFFFAOYSA-N	337.383	1.550	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1	252428497	IAYDKOSTOQHWAU-QXBYOOTQSA-N	337.335	1.982	30	50	EDEA	
O=C1Oc2ccccc2C(=O)/C1=C\NCCCc1nnc2ccccn12	828327487	WRLMJSJNOPKUEW-WYMLVPIESA-N	348.362	1.937	30	50	EDEA	
C[C@@H]1OCCC[C@H]1C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	188970621	TWPWDHLPDJTIEV-SWLSCSKDSA-N	325.372	1.952	30	50	EDEA	
COc1cc(N/C(N)=N/c2nc(=O)c3c([nH]2)CCCC3)cc(OC)c1	12631368	UZYSHUUQCZKCDH-UHFFFAOYSA-N	343.387	1.724	30	50	EDEA	
CS(=O)(=O)N[C@@H]1CCC[C@@H]1C/N=C(/O)[C@@H]1C[C@H]1c1cccnc1	328587835	ACXIJQDUMOCVHF-LXTVHRRPSA-N	337.445	1.860	30	50	EDEA	
COC[C@H]1CN(S(=O)(=O)c2cccc(C)c2C#N)CC(C)(C)O1	330413238	LVOWMZLLFMGBEG-CYBMUJFWSA-N	338.429	1.681	30	50	EDEA	
CO[C@H]1CCN([C@H]2CCC[C@H]2N(C)C(=O)c2ccc(C#N)n2C)C1	886093689	AQDKYHCSXQZVEW-XHSDSOJGSA-N	330.432	1.611	30	50	EDEA	
Cn1cnnc1[C@H]1CN(C/C(O)=N/Cc2ccc(F)cc2)CCO1	328623248	BTKUSBWDGONIHR-CQSZACIVSA-N	333.367	1.484	30	50	EDEA	
CSc1ccc(/C=N/N2C(=N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	136357503	ZFUUPWACOYBMFP-KDODEJQGSA-N	341.483	1.892	30	50	EDEA	
C=C(C)COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1CC	952989181	CENQSTPMUBBKCJ-OAHLLOKOSA-N	331.416	1.790	30	50	EDEA	
COc1cc(/C=N/N=C2/NC(=O)CS2)ccc1OC(=O)N(C)C	1185241	YPNNEKZGEPWGGO-VIZOYTHASA-N	336.373	1.309	30	50	EDEA	
Cc1cc(N2CC(N3C[C@@H](c4nc(C)no4)CC3=O)C2)c(C#N)cn1	864308556	XIRJKSUBWLMJNA-LBPRGKRZSA-N	338.371	1.158	30	50	EDEA	
COc1cc(C#N)ccc1S(=O)(=O)N1CCc2ccncc2C1	1775994215	YNSGDSBDCGLVJP-UHFFFAOYSA-N	329.381	1.709	30	50	EDEA	
CNS(=O)(=O)c1cc(C(=O)N[C@H](C#N)Cc2ccccc2)c(C)o1	2325883868	XPBWBDKUTLZMBX-ZDUSSCGKSA-N	347.396	1.361	30	50	EDEA	
COc1ccc(OCc2nc(C#N)c(N3CCN(C)CC3)o2)cc1	108424	UVHQKOFFFAWWRA-UHFFFAOYSA-N	328.372	1.886	30	50	EDEA	
Cc1noc([C@@H](/N=C(/O)c2cn3cccnc3n2)C2CCOCC2)n1	328613686	TUNCXAIQWYSGFG-ZDUSSCGKSA-N	342.359	1.893	30	50	EDEA	
CCn1cnnc1[C@H]1CN(C(O)=Nc2ccc(C)nc2C)CCO1	328619917	GKORVCWFFVHQFL-CQSZACIVSA-N	330.392	1.929	30	50	EDEA	
Cn1nc(C(=O)O)c2c1CCN(Cc1ccc(C#CCCO)cc1)C2	215715249	VLTOGFSQZDRMKU-UHFFFAOYSA-N	339.395	1.411	30	50	EDEA	
CNS(=O)(=O)c1cccc(N=C(O)N[C@H]2CC[C@@H](OC)C2)c1	331021686	YNYPNKXVUNDGRJ-NWDGAFQWSA-N	327.406	1.297	30	50	EDEA	
Cc1ccc(C[C@@H](CNS(=O)(=O)c2ccc(C#N)o2)C(=O)O)cc1	287432212	GVZAOCBDEHGANL-ZDUSSCGKSA-N	348.380	1.682	30	50	EDEA	
CN1CC[C@@H]2OCCN(C(=O)C(C)(C)Oc3ccc(C#N)cc3)[C@H]2C1	285141117	FHDQHZCNLMKNLV-IRXDYDNUSA-N	343.427	1.647	30	50	EDEA	
N#Cc1cc(F)cc(C(=O)N2C[C@@H](CO)C[C@H](CN3CCCC3)C2)c1	91435155	JFLZFUIFWKGIRW-CVEARBPZSA-N	345.418	1.864	30	50	EDEA	
C=CC[C@@]1(CO)CCCN(c2ncc(F)c(N3CCOCC3)n2)C1	91943310	IFWQRYSIUQEVCX-QGZVFWFLSA-N	336.411	1.607	30	50	EDEA	
C#CCOCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1	170594206	NGACPSVRKLJLTE-UHFFFAOYSA-N	347.392	1.633	30	50	EDEA	
C=C(C)CNC(=O)[C@H]1CCCN(C2CCN(C(=O)C3CC3)CC2)C1	12459259	ORSZQGUXIFHWKZ-INIZCTEOSA-N	333.476	1.792	30	50	EDEA	
C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1	15077970	FGJFGKZXYNDWMP-QGZVFWFLSA-N	345.418	1.717	30	50	EDEA	
C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)CCc1c[nH]cn1	225424647	DYBNNQQVNIUNNJ-OAHLLOKOSA-N	337.427	1.947	30	50	EDEA	
Cc1cc(NC(=O)[C@]2(C)CCC(=O)NC2)nn1-c1cccc(C#N)c1	374248769	CXENNWZUCLFXEA-GOSISDBHSA-N	337.383	1.907	30	50	EDEA	
N#Cc1cc(F)ccc1CN1CCC[C@@H](c2n[nH]cc2C(N)=O)C1	372278802	UNTCIFOTUNOVIU-GFCCVEGCSA-N	327.363	1.899	30	50	EDEA	
C=CCN1C[C@H]2CN(C(=O)c3ccc(CC)s3)C[C@@]2(C(=O)O)C1	1565529752	FVWLOHHGOCLUHE-SJCJKPOMSA-N	334.441	1.955	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1CC(O)(c2ccc(Cl)cc2)C1	408516251	IUWANYWGPKYPLG-UHFFFAOYSA-N	346.818	1.499	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1CCN(Cc2ccco2)CC1	277072271	SPTBKVAANDLZNY-UHFFFAOYSA-N	332.385	1.053	30	50	EDEA	
C=CCC(=O)NCc1cccnc1N1CCN(c2ccccn2)CC1	11818172	RPTLWVCDYZGGLW-UHFFFAOYSA-N	337.427	1.996	30	50	EDEA	
C=CCn1c(Oc2ccccc2OC)nc2c1c(=O)n(C)c(=O)n2C	16552662	PPGYRJPMNLIQOU-UHFFFAOYSA-N	342.355	1.421	30	50	EDEA	
O/C(=N/C[C@@H]1C[C@H](F)CN1Cc1cncnc1)c1cccnc1O	328627400	GAVDLVQOWAXEPY-STQMWFEESA-N	331.351	1.494	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCCC[C@@H]2C(=O)N2CCOCC2)N=N1	952879156	AMVULVUQTYBITD-OAHLLOKOSA-N	346.431	1.582	30	50	EDEA	
C=C[C@](C)(CCOC)C(=O)N[C@@H]1CCCN(c2nc(C)cc(O)n2)C1	952994194	NHQIKVKPUVQEAH-RDTXWAMCSA-N	348.447	1.804	30	50	EDEA	
COc1ccc(C#N)cc1CN1CCC[C@H]1c1nc(C(N)=O)no1	328651437	VWYZXNIAIROFCS-LBPRGKRZSA-N	327.344	1.386	30	50	EDEA	
Cc1nc(C(=O)N[C@@H]2CCN(c3ncccc3F)C2)ccc1C#N	176045739	HFHVAEJTKRUHKB-CYBMUJFWSA-N	325.347	1.805	30	50	EDEA	
O=C(O)COc1ccccc1C=NN1CCN(c2ccccn2)CC1	252320800	SMWFOTFVJKUOBP-UHFFFAOYSA-N	340.383	1.701	30	50	EDEA	
N#Cc1ccccc1C(=O)N1C[C@@H](CO)C[C@@H](CN2CCCC2)C1	1565513594	YVEOEEWPJZYQMU-HOTGVXAUSA-N	327.428	1.725	30	50	EDEA	
O=C(N[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)[C@@H]1CO1	1875372506	HFAIRCMHODMULM-PWSUYJOCSA-N	328.290	1.321	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC[C@H]2Cn2cc(C(=O)O)nn2)N=N1	2325900786	JDCSLANSXHHWQR-LBPRGKRZSA-N	344.375	1.323	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1ccnn1C)C[C@H](C#N)CCC#N	352207443	XYCFMTXAMXTFFA-ZOBUZTSGSA-N	332.427	1.708	30	50	EDEA	
CN(C)c1ncccc1O[C@H]1CCN(C(=O)c2ccc(C#N)cn2)C1	328635967	VFRSLTCDTBQTMB-AWEZNQCLSA-N	337.383	1.708	30	50	EDEA	
CN(Cc1nccc(N)n1)[C@H]1CCCN(c2nccnc2C#N)CC1	328620813	ACYPWEZQGAVJRL-ZDUSSCGKSA-N	338.419	1.211	30	50	EDEA	
Cc1n[nH]c(C)c1NC(=O)CN1CCO[C@@H](c2cccc(C#N)c2)C1	374389570	UYZAEDGDVMLHOI-MRXNPFEDSA-N	339.399	1.910	30	50	EDEA	
N#Cc1ccc(CN2CC[C@H](NC(=O)c3cccc(CO)c3)C2=O)cc1	368200143	IJBBWZKJNRETNU-SFHVURJKSA-N	349.390	1.581	30	50	EDEA	
C[C@H]1CN(c2ccccc2C#N)C(=O)CN1CCN1CCCC1=O	426378296	YDPFYYSDLMZJKZ-AWEZNQCLSA-N	326.400	1.218	30	50	EDEA	
CCc1nc(C)c(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)o1	97632196	LYHUEUHYIBNRBK-UHFFFAOYSA-N	325.372	1.775	30	50	EDEA	
C=CC[C@@]1(C(=O)O)CCCN(S(=O)(=O)c2cnn(CCC)c2)C1	91574831	HXBZPKGDFWNHOX-OAHLLOKOSA-N	341.433	1.725	30	50	EDEA	
C=CCOC[C@H](NC(=O)[C@H]1C[C@H]1c1cccc(F)c1F)C(=O)O	263000563	MHDKXLNHOXISNN-GVXVVHGQSA-N	325.311	1.840	30	50	EDEA	
N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)c2cc(O)no2)cc1	1565516622	SBTVTYQQCQHJAD-JSGCOSHPSA-N	329.312	1.218	30	50	EDEA	
CCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	100056957	WXUWOACRYZHYQL-LJIZCISZSA-N	336.494	1.660	30	50	EDEA	in-vitro
N#CC1CN(S(=O)(=O)c2ccc(C(=O)O)c(C(F)(F)F)c2)C1	871967476	RLNIVMFKQGFMSU-UHFFFAOYSA-N	334.275	1.548	30	50	EDEA	
C#C[C@@H]1CCCN1C(=O)c1cc(C)n(-c2cccc(-c3nn[nH]n3)c2)n1	1875324469	ZZTRLEJLVBHOKZ-CQSZACIVSA-N	347.382	1.599	30	50	EDEA	
N#Cc1cccc(C2(/N=C(/O)[C@@H]3CCCN(S(N)(=O)=O)C3)CC2)c1	328598501	MIRXUXDKOTWLDY-CYBMUJFWSA-N	348.428	1.419	30	50	EDEA	
Cc1nc(CN(C)[C@H]2CCN(C(=O)c3ccc(C#N)cc3C)C2)no1	362164231	UURQCHBDILNKCK-HNNXBMFYSA-N	339.399	1.905	30	50	EDEA	
COc1cc(CN[C@@H]2CCN(C(=O)c3ccncc3)C2)ccc1C#N	366900723	MXXMQKQNPDYUTR-QGZVFWFLSA-N	336.395	1.966	30	50	EDEA	
C#C[C@H](C)NC(=O)[C@@H](NC(=O)c1cc(Cl)ccc1Cl)[C@@H](C)O	408522167	DZDBOQYJXAQPBX-RWEMILLDSA-N	343.210	1.611	30	50	EDEA	
Cc1cc(C#N)ccc1C(=O)N[C@@H]1CCCN(c2nccnc2O)C1	275750937	QDYAIKOADSOVDU-CQSZACIVSA-N	337.383	1.761	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)N1CCN(C)[C@H](c2ncc[nH]2)C1	328621577	HVQMBVRDSKUIJN-AWEZNQCLSA-N	345.428	1.267	30	50	EDEA	
N#Cc1cc([N+](=O)[O-])ccc1N1CCO[C@H](CN2CCOCC2)C1	952994359	ZWFTVTPIAJISQX-OAHLLOKOSA-N	332.360	1.004	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4C=C[C@@H](O4)[C@H]3C2)c(Cl)c1	428190400	IYCKDCMVAIPPSR-CDGCEXEKSA-N	336.800	1.786	30	50	EDEA	
COCCn1cc(C(=O)N(CCC#N)Cc2ccccn2)c(C)n1	360304716	OKCJDPGEEABRAZ-UHFFFAOYSA-N	327.388	1.789	30	50	EDEA	
COc1cc(C(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)cc(C)n1	367837897	WYAGTBCXTHUVFT-OAHLLOKOSA-N	338.367	1.959	30	50	EDEA	
N#C[C@@H]1CN(C(=O)c2ccc(Cn3ccnc3)cc2)CCN1C1CC1	370997764	HOVZBUKMQGTNEJ-GOSISDBHSA-N	335.411	1.744	30	50	EDEA	
C=CCN(CCO)S(=O)(=O)c1ccc(Br)cc1C	133372724	YVCVWPFRGIORLR-UHFFFAOYSA-N	334.235	1.927	30	50	EDEA	
C=C(C)CS(=O)(=O)N[C@@H]1CC(=O)N(c2c(F)cccc2F)C1	189790491	WIWHJTIIVMYSHK-SNVBAGLBSA-N	330.356	1.566	30	50	EDEA	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)c(OC)c1	19882035	MCBRBEJNIVFPMH-INIZCTEOSA-N	348.399	1.550	30	50	EDEA	
COc1ccc(C#N)cc1CN1CCC[C@](O)(Cn2ccnn2)C1	343962571	QYMCYJQRJGRHJY-QGZVFWFLSA-N	327.388	1.185	30	50	EDEA	
C[C@@H]1CN(C(=O)NCCNc2ncccc2C#N)CC[C@H]1C(=O)O	861450434	VQMODYNLPRIDEI-DGCLKSJQSA-N	331.376	1.117	30	50	EDEA	
Cc1cc(=NCCN2CCN(c3ncccn3)CC2)[nH]c(C)c1C#N	2356136920	BECJXBLDTZUGNL-UHFFFAOYSA-N	337.431	1.016	30	50	EDEA	
CC(C)n1cc(C#N)c(NS(=O)(=O)c2csc(C(=O)O)c2)n1	345215003	MJQIVBOPVWWYSX-UHFFFAOYSA-N	340.386	1.896	30	50	EDEA	
O=C1C[C@@H](/C(O)=N/c2ncn[nH]2)CN1c1ccc2c(c1)OCCO2	23143208	QYRHWAAXFBNGIM-SECBINFHSA-N	329.316	1.217	30	50	EDEA	
C=CCC[C@@H](CN(C)CC(=O)N(C)C)Oc1ccnc(OC)c1C#N	72430414	MICISEWJQHJBIK-AWEZNQCLSA-N	346.431	1.695	30	50	EDEA	
CC[C@H](CNC(=O)c1ccc(C#CC(C)(C)O)cc1)N1CCOCC1	952990872	ULMWDCZPISPLDG-GOSISDBHSA-N	344.455	1.650	30	50	EDEA	
N#Cc1cc(N2CCC(N3CCCNC3=O)CC2)ccc1[N+](=O)[O-]	167246664	UFESFNVTNBQYLS-UHFFFAOYSA-N	329.360	1.851	30	50	EDEA	
C#CCOc1cc(F)ccc1NC(=O)N1CCN(CC(=O)OC)CC1	170611985	DNIYAZKBGALQMG-UHFFFAOYSA-N	349.362	1.160	30	50	EDEA	
COc1cc([N+](=O)[O-])cc(/C=N/[C@H](Cc2c[nH]cn2)C(=O)O)c1O	3091277	DERWCJQRNXLFLA-KDCOTVSISA-N	334.288	1.147	30	50	EDEA	
C=CCN1C(=O)/C(=C\c2cccc(OC)c2OC)C(=O)NC1=S	12362870	KXWRNWOGZMGZGX-LUAWRHEFSA-N	332.381	1.517	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N=c2cc[nH]cc2)cc1Br	390835394	MJJOXMCTEXDRSU-UHFFFAOYSA-N	338.186	1.938	30	50	EDEA	
C=CCN(C(=O)c1cc(C)c(CC)nc1O)[C@H]1CCS(=O)(=O)C1	930378203	HOWVXFYXOGNBHB-LBPRGKRZSA-N	338.429	1.473	30	50	EDEA	
C#CCO[C@H](C)C(=O)Nc1ccccc1C(=O)N1CCC[C@@H](O)C1	952876973	JIXSLQZOQQGIOU-ZIAGYGMSSA-N	330.384	1.260	30	50	EDEA	
C#CCCC1(CCC(=O)Nc2cnn([C@@H]3CCC(=O)NC3)c2)N=N1	2325886288	DRPIBTYVPKPQMI-CYBMUJFWSA-N	328.376	1.628	30	50	EDEA	
N#Cc1cc2c(=O)n(Cc3cc(-c4ccccc4)[nH]n3)ccc2[nH]c1=O	67772788	XWSWLWZRQUPUBS-UHFFFAOYSA-N	343.346	2.000	30	50	EDEA	
Cc1nnc(CC(=O)N2CCC(Oc3cccc(C#N)c3)CC2)o1	329131759	XYTJGMCQAPPTLP-UHFFFAOYSA-N	326.356	1.862	30	50	EDEA	
N#Cc1ccnc(N[C@H]2CCN(S(=O)(=O)c3ccccc3)C2)c1	367934369	HSINACKSLQNSPI-AWEZNQCLSA-N	328.397	1.828	30	50	EDEA	
N#Cc1cc2c(nc1N1CCCN(C(=O)[C@@H]3CCCO3)CC1)CCC2	377519494	NTCBKHGUJUWCLB-KRWDZBQOSA-N	340.427	1.660	30	50	EDEA	
CN(C(=O)NCc1ccc(C#N)c(F)c1)[C@@H]1CCN2CCO[C@H]1C2	333652852	KSGCZVDGKNRMHO-CVEARBPZSA-N	332.379	1.312	30	50	EDEA	
CN(C)C(=O)COC[C@H]1CN(c2ccc(C#N)cc2F)CC(C)(C)O1	284875556	GDYBQZLHMKJUKM-CQSZACIVSA-N	349.406	1.786	30	50	EDEA	
CC(C)n1cc([C@@]2(O)CCCN(Cc3cc(C#N)n(C)c3)C2)nn1	285662328	YOJHXTAFGJNRSW-QGZVFWFLSA-N	328.420	1.553	30	50	EDEA	
CN(C)CCN1CC2(CCC1=O)CCN(c1cc(C#N)ccn1)CC2	91726113	RLEFAIARNBVHPS-UHFFFAOYSA-N	341.459	1.724	30	50	EDEA	
N#Cc1ncn(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1C#N	180425565	VIEXMXFJIZNSNK-UHFFFAOYSA-N	330.691	1.827	30	50	EDEA	
CC#CC(=O)NCc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1	408515929	RDOONCBHTFYIQV-CQSZACIVSA-N	334.441	1.747	30	50	EDEA	
C=CCOc1ccc(CN2C[C@H]3CNC[C@]3(CO)C2)cc1CC=C	1772701882	ATDJHSABARZUTF-UYAOXDASSA-N	328.456	1.994	30	50	EDEA	
CN(C)[C@@H]1CN(c2cccc(-n3cccn3)c2C#N)C[C@@H]1n1ccnn1	858758597	RXKYMQHZWSVNCW-MSOLQXFVSA-N	348.414	1.327	30	50	EDEA	
CN(C)c1nc(O)cc([C@@H]2CCN(c3ncc(C#N)cc3F)C2)n1	864312787	LMKCOCCFRRBFDL-LLVKDONJSA-N	328.351	1.648	30	50	EDEA	
C#CCCC1(CCC(=O)N2C[C@@H](COC)[C@H](c3cnn(C)c3)C2)N=N1	1875381643	BWFBBZKWZUZVOZ-HOTGVXAUSA-N	343.431	1.964	30	50	EDEA	
CO[C@@H]1CCN([C@H]2CCC[C@H]2NC(=O)Cc2noc(C)c2C#N)C1	886077717	CSERJVDESCCYJT-XPKDYRNWSA-N	332.404	1.155	30	50	EDEA	
O=C(C1=C(NCCO)c2ccccc2S(=O)(=O)N1)c1ccccc1	102754239	QIZKUQJAZUMBNR-UHFFFAOYSA-N	344.392	1.112	30	50	EDEA	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CC[C@H](O)C[C@@H]1C(=O)O	65381953	DZJBOBZYMIQTRR-BLLLJJGKSA-N	341.367	1.258	30	50	EDEA	
C=CCc1cc(CN2CCN3CCN(C)C(=O)[C@H]3C2)cc(OC)c1O	67588047	GELCQHIPCDZMGT-MRXNPFEDSA-N	345.443	1.088	30	50	EDEA	
CCc1cc(N2CCN(c3ncccc3C#N)CC2)n2nccc2n1	72161618	JQDQLGDXZMFBGJ-UHFFFAOYSA-N	333.399	1.885	30	50	EDEA	
N#Cc1ccc(OC[C@@H](O)CS(=O)(=O)c2ccc(F)cc2)cc1	1399256	JKQHTLDUDKABIN-CQSZACIVSA-N	335.356	1.911	30	50	EDEA	
CC1CCC2(CC1)OC[C@H](C/N=C(/O)N[C@H](C)CS(C)(=O)=O)O2	328587029	BCLIPXUQGDRGAK-ICRTXTNUSA-N	348.465	1.245	30	50	EDEA	
C=CCN1C[C@@]2(C(=O)O)CN(C(=O)CCc3cccs3)C[C@H]2C1=O	72423899	PMKGJOBXAWJZNQ-SUMWQHHRSA-N	348.424	1.238	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCCNCC2)cc1C(F)(F)F	237832203	PXLKUSFDFASBHV-UHFFFAOYSA-N	333.335	1.561	30	50	EDEA	
COc1ccc(C(=O)[C@H]2[C@]3(C#N)C(O)=NC(=O)[C@]23C#N)cc1OC	207739600	IVUCFDUKOWINOW-BZWBGLRVSA-N	325.280	1.033	30	50	EDEA	
Cc1ccc(N=C(O)N2CCO[C@H](c3ccnc(N(C)C)n3)C2)cn1	328616419	BQCGHUQJBNCNBY-HNNXBMFYSA-N	342.403	1.865	30	50	EDEA	
CCC1(CC)[C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)[C@H](C)[C@H]1OC	252477090	HYEOFLISMUSCOK-CYZMBNFOSA-N	334.420	1.207	30	50	EDEA	
N#Cc1cc(=N[C@@H]2C[C@@H](Cn3cccn3)C[C@H]2O)c2ccccc2[nH]1	1875398726	CIFFXNGMOWMWID-UPRAQXHNSA-N	333.395	1.976	30	50	EDEA	
N#Cc1nc[nH]c1C(=O)NC1CCN(C(=O)c2ccc3c(c2)CC3)CC1	2325852866	WSGQPYQPLUBJRH-UHFFFAOYSA-N	349.394	1.415	30	50	EDEA	
COC[C@@H]1C[C@@H](OC)CN1S(=O)(=O)c1c(F)cc(C#N)cc1F	343180006	QWCYQOVNFPFNDT-WDEREUQCSA-N	346.355	1.261	30	50	EDEA	
C#C[C@H](C)NS(=O)(=O)Cc1cc(OC)ccc1Br	252492930	MXVLPLKQHUWELW-VIFPVBQESA-N	332.219	1.899	30	50	EDEA	
Cc1nc(/C(O)=N/[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)c(C)o1	328598536	MRSZSDYTHJJTRH-GHMZBOCLSA-N	325.365	1.576	30	50	EDEA	
CC(=O)N[C@H]1CCN(C(=O)c2cccc(-c3ccc(C#N)nc3)c2)C1	426618069	DSFKWOVUWNLDPU-SFHVURJKSA-N	334.379	1.971	30	50	EDEA	
C=CCN1CC[C@]2(CCC1=O)CN(C(=O)N1CCCCC1)CCN2C	91693758	NPXWPASEIZRYQR-LJQANCHMSA-N	348.491	1.777	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NCc2noc([C@H]3CCCO3)n2)o1	952975580	FPAINGNBMHXDRY-CYBMUJFWSA-N	345.355	1.567	30	50	EDEA	
C=CCN1C(=O)NC(=O)/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O	15659240	OBJZNZZPRJVDBW-UXBLZVDNSA-N	332.312	1.057	30	50	EDEA	
C=CCN1C(=O)NC(=O)/C(=C\c2c(OC)cc(OC)cc2OC)C1=O	15659242	LRKMNYKDJGGRBH-FMIVXFBMSA-N	346.339	1.360	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)NCC1(C(=O)O)CCOCC1	321810522	AXVBHUOFWASPKB-UHFFFAOYSA-N	338.385	1.026	30	50	EDEA	
N#Cc1ccc(N2CCC[C@](O)(Cc3nc(C4CC4)no3)C2)cn1	818144127	CKMKXQRZFNFTFS-KRWDZBQOSA-N	325.372	1.788	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2nnc(CCC(=O)O)s2)N=N1	2325901148	VVHICDYKZKKNKB-UHFFFAOYSA-N	335.389	1.527	30	50	EDEA	
C=CCN(C(=O)Cc1csc(C)n1)[C@@]1(C)CCS(=O)(=O)C1	65531702	LBQOVWVLCZGLSF-AWEZNQCLSA-N	328.459	1.586	30	50	EDEA	
C[C@H]1C[C@H](C(=O)NS(=O)(=O)c2cccc(F)c2C#N)C[C@@H](C)O1	252516382	SHSPIVPGIBKKBI-JGPRNRPPSA-N	340.376	1.706	30	50	EDEA	
C[C@@H]1CN(/C(O)=N/CCc2cnc(C3CC3)nc2)C[C@@]2(CCOC2)O1	328588515	HILMPUFBGDLISM-FZKQIMNGSA-N	346.431	1.690	30	50	EDEA	
CN(C)C(=O)COC[C@@H]1CN(c2ncccc2C#N)CC(C)(C)O1	284431338	DBNIEXRRPZXNIY-AWEZNQCLSA-N	332.404	1.042	30	50	EDEA	
CN1CCN(C[C@@H]2CCCN(C(=O)c3cc(F)cc(C#N)c3)C2)CC1	952984508	VASZJECZVSWZBP-HNNXBMFYSA-N	344.434	1.797	30	50	EDEA	
C=C[C@@H]1OCC[C@H]1CNC(=O)N1CCOC[C@@H]1CC1CCOCC1	895441803	AIEZMFMOVWDKDL-ULQDDVLXSA-N	338.448	1.805	30	50	EDEA	
C=CCN(CC=C)C(=O)[C@@H]1CCC(=O)N(CCCN2CCOCC2)C1	15076401	DJVYSZWRBPLPKS-QGZVFWFLSA-N	349.475	1.148	30	50	EDEA	
CC[C@]12COC(=O)N1CCN(Cc1ccc(C#CCCO)cc1)C2	1857668269	NZJOIQOCZJQSRM-IBGZPJMESA-N	328.412	1.837	30	50	EDEA	
C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1	264113915	PKPRPBGLRCKCNY-UHFFFAOYSA-N	338.429	1.738	30	50	EDEA	
C(#Cc1cnn(-c2ccccc2)c1)CN1CCN(c2ncc[nH]2)CC1	2325771740	LXTJCXXJEWSLMD-UHFFFAOYSA-N	332.411	1.769	30	50	EDEA	
COc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1	2841377	RIBDMJCPHXJUPK-UHFFFAOYSA-N	333.321	1.612	30	50	EDEA	
C=CCOc1cccc(C(=O)N2C[C@@H](N)C[C@H]2C(=O)NC(C)C)c1	67840029	DDQQQVYOIFCBOR-HOCLYGCPSA-N	331.416	1.318	30	50	EDEA	
COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)COc1ccc(C#N)cc1	252506844	WOZHKSLKSOSHDI-WRFANHODSA-N	328.368	1.641	30	50	EDEA	
N#Cc1cnc(N2CCC(NS(=O)(=O)c3ccccc3)CC2)cn1	121064304	PVTFTLLOSMNSCL-UHFFFAOYSA-N	343.412	1.296	30	50	EDEA	
CN(CCOc1ccccc1C#N)C[C@H]1OCC[C@H]1c1nc[nH]n1	952889650	FDPDWSSSXCDZBO-GDBMZVCRSA-N	327.388	1.560	30	50	EDEA	
CC[C@H](O)c1cn([C@H]2CCCN(c3ccc(C#N)cc3)C2=O)nn1	881338278	DOCIRHDAUCQSMP-HOTGVXAUSA-N	325.372	1.961	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cc(-c3ccncc3)nnc2O)N=N1	2325893686	SASFBQIEFNATPE-UHFFFAOYSA-N	336.355	1.940	30	50	EDEA	
Cc1noc([C@H](/N=C(/O)c2cnn3ccncc23)C2CCOCC2)n1	329189349	PROFMUJWSJAACC-CQSZACIVSA-N	342.359	1.893	30	50	EDEA	
C[C@H](/N=C(/O)N1CCN(C(=O)C(C)(C)C)CC1)C1=CCN(C)CC1	329318578	SVCQLVFOIPCWAO-AWEZNQCLSA-N	336.480	1.741	30	50	EDEA	
CC(=O)N1CCN([C@H](C(=O)O)c2ccc(C(C)(C)C#N)cc2)CC1	95353815	XTHXCZCVIBLGMR-INIZCTEOSA-N	329.400	1.778	30	50	EDEA	
COC(=O)c1coc(C(=O)[C@@H](C#N)c2nnc3n2CCCCC3)c1	185258483	APCYJWPLHLGAIQ-LLVKDONJSA-N	328.328	1.874	30	50	EDEA	
CO[C@@H]1[C@H]2C[C@@H]3CN(/C(O)=N/Cc4ccnc(N(C)C)n4)[C@@H]1[C@H]3C2	329394151	VCPFRIGNOHCIDJ-WPTOEGHWSA-N	331.420	1.312	30	50	EDEA	
O=C(C1CC1)N1CCC(/N=C(/O)N[C@@H]2CCO[C@H](C3CC3)C2)CC1	329756562	YRLPVXUANOCHTQ-CVEARBPZSA-N	335.448	1.849	30	50	EDEA	
N#CC1(NC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)CCCC1	124757448	WFRRQXOORVJNKL-CQSZACIVSA-N	325.372	1.059	30	50	EDEA	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)N1CCC(C)(C)S(=O)(=O)CC1	366705144	AYARKHPECUAOLE-ZIAGYGMSSA-N	344.477	1.576	30	50	EDEA	
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2cccnc2O)cc1	223429034	HHWKTODEWKWOJG-HZPDHXFCSA-N	339.351	1.625	30	50	EDEA	
C[C@H]1OCCC[C@H]1C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	188970600	TWPWDHLPDJTIEV-IUODEOHRSA-N	325.372	1.952	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)NC2(C(=O)O)CCOCC2)c1	1506415605	FAIDAPKHWBDKPM-UHFFFAOYSA-N	331.368	1.173	30	50	EDEA	
Cc1nnc(N[C@H]2CCCN(c3nccn(C)c3=O)C2)c(C#N)c1C	266447721	WWFZDOOJIYIKDS-ZDUSSCGKSA-N	339.403	1.140	30	50	EDEA	
CC#CCN(C)S(=O)(=O)c1ccc(C(=O)O)cc1Br	871968508	CPGAZRIASBTCRY-UHFFFAOYSA-N	346.202	1.791	30	50	EDEA	
N#Cc1cc2c([nH]c1=O)CCN(C(=O)COc1ccccc1F)C2	225681024	INWFFAXSXUUTOT-UHFFFAOYSA-N	327.315	1.349	30	50	EDEA	
C#CCCC1(CCNC(=O)CN(C)C(=O)c2ccc(F)cc2)N=N1	2325891198	XFKWYZWUTJGDNP-UHFFFAOYSA-N	330.363	1.980	30	50	EDEA	
N#Cc1c(NC(=O)CON2C(=O)CCC2=O)sc2c1CCCC2	4813572	NGUSHWHCAUSTFB-UHFFFAOYSA-N	333.369	1.518	30	50	EDEA	
CCOC(=O)/C(=N\N)c1cccc(B2OC(C)(C)C(C)(C)O2)c1F	170005214	VGFDWWLRMGRYAU-MOSHPQCFSA-N	336.172	1.351	30	50	EDEA	
CCN(CC(=O)O)C1CC(/N=C(/O)c2cccc(CN(C)C)c2)C1	328646854	SVCMDLQBDHZZFD-UHFFFAOYSA-N	333.432	1.990	30	50	EDEA	
CN(C)C(=O)COC[C@@H]1CN(c2cccc(F)c2C#N)CC(C)(C)O1	285217352	XJDNERMQSLFMAV-ZDUSSCGKSA-N	349.406	1.786	30	50	EDEA	
C=CCN1CC[C@]2(CCC1=O)CN(C(=O)C1CCOCC1)CCN2C	91643488	OICYHLBYVCABNA-LJQANCHMSA-N	349.475	1.124	30	50	EDEA	
N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)c2csnc2N)cc1	1565525319	YOACDURDDLZDSG-KBPBESRZSA-N	344.396	1.563	30	50	EDEA	
CN(Cc1cc(C#N)ccc1Br)[C@@H]1CCS(=O)(=O)C1	191773296	NVOAJDDVZFIPOJ-GFCCVEGCSA-N	343.246	1.940	30	50	EDEA	
CC(C)(C)OC(=O)N1CC[C@H](COS(C)(=O)=O)C(F)(F)C1	169810694	PDEJTEQYWGXPRP-SECBINFHSA-N	329.365	1.855	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NCc2ccno2)cc1Br	390835771	YADGFGMLVIFMPK-UHFFFAOYSA-N	342.174	1.787	30	50	EDEA	
N#Cc1ncccc1N1CCC[C@@](O)(Cc2nc(C3CC3)no2)C1	818146168	PFQGFZGROPCHSL-QGZVFWFLSA-N	325.372	1.788	30	50	EDEA	
COCc1nc([C@H]2CN(Cc3cccc(C#N)n3)C[C@@H]2C2CC2)n[nH]1	952890659	FXAYUPYRYOYVMV-CVEARBPZSA-N	338.415	1.843	30	50	EDEA	
C=C(C)COCCN(CC(=O)NC)C(=O)c1cnn2c1C[C@@H](C)CC2	1875384569	SVRNXDOOGRNGCR-AWEZNQCLSA-N	348.447	1.246	30	50	EDEA	
N#Cc1cc(C(=O)N[C@H]2CCC(=O)N[C@@H]2[C@H]2CCCO2)ccc1F	888094715	ARYHUJVNXZGSKB-LZWOXQAQSA-N	331.347	1.253	30	50	EDEA	
C#CCCC1(CCC(=O)NC2[C@H]3COC[C@H]2CC(C(=O)OC)C3)N=N1	2325892869	LVTASYBJVJLMTJ-MYMJJRTCSA-N	347.415	1.673	30	50	EDEA	
CCc1nnc2n1CCN(C1CN(/C(O)=N/CC3CCCC3)C1)C2	328630376	JIQQJUOFNDEOLW-UHFFFAOYSA-N	332.452	1.445	30	50	EDEA	
CCn1cc(NC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)cn1	132241577	BBVVOKMJVIOHDE-NSHDSACASA-N	347.400	1.080	30	50	EDEA	
COC(=O)Cc1cccc(N=C(O)N2CCC(c3cnc[nH]3)CC2)n1	328594897	FTCZRWVGKHKNIK-UHFFFAOYSA-N	343.387	1.945	30	50	EDEA	
CNC(=O)C[C@@]1(O)CCCN(c2cc(C(F)(F)F)cnc2C#N)C1	818144103	QBZUPXCYIUBJSN-AWEZNQCLSA-N	342.321	1.439	30	50	EDEA	
C#CCCC1(CCNC(=O)CNC(=O)c2cccc3[nH]ccc23)N=N1	2325887355	KAFOTHNSGDSTIO-UHFFFAOYSA-N	337.383	1.980	30	50	EDEA	
CC1=C(C)C[C@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)C1	101045860	ILZYSCMCRRDCLW-VXGBXAGGSA-N	326.436	1.301	30	50	EDEA	
OCCC#Cc1ccc(CN2CCC[C@@H](N3CCOCC3)C2)cc1	22926414	XPLLCHAQYCYNAI-HXUWFJFHSA-N	328.456	1.717	30	50	EDEA	
CCOC(=O)C(=O)CC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	170005171	PILKONOAQUVQIY-UHFFFAOYSA-N	346.188	1.691	30	50	EDEA	
COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)COc1ccc(C#N)cc1	252506843	WOZHKSLKSOSHDI-MGBSGCIJSA-N	328.368	1.641	30	50	EDEA	
N#Cc1ccc(OC(F)F)c(NC(=O)N2CCN(CCO)CC2)c1	150934809	RVQQQEXPTBFBLW-UHFFFAOYSA-N	340.330	1.301	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccn(C)n2)C1=O	240900743	ITNVEKMMGPNVSW-UMVBOHGHSA-N	332.404	1.013	30	50	EDEA	
C#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(c2ccccc2OC)CC1	12421446	CTZJGHWESIGKAA-PXNSSMCTSA-N	346.471	1.997	30	50	EDEA	
C=CCNC(=O)CN1CCC[C@]2(CCc3cnc(N(C)C)nc32)C1	1704299185	NWYJJRZOJXSLTL-SFHVURJKSA-N	329.448	1.125	30	50	EDEA	
C=CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCC	2119884	FMNCDKPASPTXJG-UHFFFAOYSA-N	332.381	1.564	30	50	EDEA	
C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C(C)C)n(C)c1=O	10336142	HDLMYMQOYLFNAX-GFCCVEGCSA-N	344.419	1.638	30	50	EDEA	
CCn1cc(S(=O)(=O)Nc2cc(C#N)ccc2OC)cc1C(=O)O	348885639	ULLAHOZSZRWTEH-UHFFFAOYSA-N	349.368	1.887	30	50	EDEA	
CN(C)c1ncc(CN2CCO[C@H](c3cccc(C#N)c3)C2)n1C	331525224	FJINSZUHDLHAEW-KRWDZBQOSA-N	325.416	1.931	30	50	EDEA	
N#Cc1cccc(CN2CC[C@@H](CNC(=O)C3CCNCC3)C2)c1	67714513	LMBFAHZRQNXFPD-KRWDZBQOSA-N	326.444	1.496	30	50	EDEA	
N#Cc1ccccc1N1CCC(CNC(=O)[C@]2(O)CCSC2)CC1	363920065	XZUGGOWIPYGSBR-SFHVURJKSA-N	345.468	1.759	30	50	EDEA	
N#CCCCNC(=O)[C@@H](Cc1cccnc1)NC(=O)c1ccccc1	273144278	PHEDJUUXRVDZLZ-QGZVFWFLSA-N	336.395	1.843	30	50	EDEA	
CC1=NS(=O)(=O)NC(C)=C1CC(=O)Nc1ccc(O)c(C#N)c1	1875387162	RVVFCSQYADWLGD-UHFFFAOYSA-N	334.357	1.175	30	50	EDEA	
C[C@H](N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1)C(=O)O	4696570	MSCIYQQZENCOQY-LBPRGKRZSA-N	332.381	1.885	30	50	EDEA	
C=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C/C=C/C)c(=O)n1C	10337127	QPRMODVULCESSL-WAFBPQNNSA-N	342.403	1.416	30	50	EDEA	
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2	104320763	JFKLJLWZHHMEHP-JJUHELCGSA-N	327.296	1.719	30	50	EDEA	
N#CC1(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)CCOCC1	115465051	QZOIJDNJNDUJJS-INIZCTEOSA-N	341.411	1.267	30	50	EDEA	
CC(C)(C)c1ccc(C(=O)NC/C(O)=N/CCn2cnnn2)cc1	328591164	BAZAMARLBRXEJU-UHFFFAOYSA-N	330.392	1.357	30	50	EDEA	
Cn1cc(CN2CCC[C@H]2C(=O)NCC2CCOCC2)cc1C#N	370293531	GWAJPOQVRCUNRM-KRWDZBQOSA-N	330.432	1.404	30	50	EDEA	
N#Cc1c(N)nc2c(c1-c1cc(C#CCO)cs1)[C@H]1CC[C@@H](C2)N1	71405611	WEJFTMMKIHHRMC-WCQYABFASA-N	336.420	1.957	30	50	EDEA	
CN(Cc1ncnn1C(C)(C)C)S(=O)(=O)c1cccc(C#N)c1	282176356	FOWSUPDSYZVEJD-UHFFFAOYSA-N	333.417	1.725	30	50	EDEA	
CC(C)CN/C(N)=N/CCNC(=O)c1ccc(Br)cc1	264069971	CUKGUITXWZDIKH-UHFFFAOYSA-N	341.253	1.739	30	50	EDEA	
COC(=O)[C@@H](Sc1nc(=O)n2ncc(C#N)c2[nH]1)c1ccsc1	2325863059	TWJIAERLVKSPSZ-VIFPVBQESA-N	347.381	1.357	30	50	EDEA	
CC1(C)OB(c2ccccc2CC(=O)N2CCOCC2)OC1(C)C	170004301	COKVLLCKSCDDOB-UHFFFAOYSA-N	331.221	1.387	30	50	EDEA	
Cn1c([C@@H](NCC(=O)NCC#N)c2ccccc2)nc2ccccc21	126057189	LFSBEONRRJXFHS-SFHVURJKSA-N	333.395	1.892	30	50	EDEA	
CC(=O)Nc1c[nH]nc1[C@@H]1CCCN(Cc2cc(C#N)n(C)c2)C1	370621939	JKXLZONVGUSHDJ-CQSZACIVSA-N	326.404	1.958	30	50	EDEA	
Cn1ccnc1C(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1	222929429	PCFJEIBYIARFLE-HUUCEWRRSA-N	326.356	1.258	30	50	EDEA	
C=CC[C@]1(C(=O)O)CCCN(C(=O)C2CCN(CCOC)CC2)C1	91651586	JOPIYQYQYPLKBY-SFHVURJKSA-N	338.448	1.614	30	50	EDEA	
COC[C@@H](NC(=O)c1cccc(C#CC(C)(C)O)c1)c1ccnn1C	952991023	YXFGGCFIDCCDJF-MRXNPFEDSA-N	341.411	1.660	30	50	EDEA	
C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C[C@H](O)C(F)(F)F	408514965	BPNSLISTGDHHDU-DOMZBBRYSA-N	327.350	1.988	30	50	EDEA	
Cc1ccc(C#N)c(N2CCC(Cn3cc(CN(C)C)nn3)CC2)n1	19145807	KMYAXDQFIILRPE-UHFFFAOYSA-N	339.447	1.831	30	50	EDEA	
O/C(=N/CCc1cc(F)ccc1F)N1CCN2CCOC[C@@H]2C1	328587384	KKXSZYUNRCFYEO-AWEZNQCLSA-N	325.359	1.438	30	50	EDEA	
CCn1cnnc1[C@H]1CN(CCOc2ccc(C#N)cc2)CCO1	328625626	DJKULBZKKICOJA-MRXNPFEDSA-N	327.388	1.622	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H]2C[C@@]3(C)CCCN3S2(=O)=O)N=N1	2325891362	BKRYLVYXXHRGJK-GXTWGEPZSA-N	338.433	1.025	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1C[C@H](O)C[C@@H]1c1ccc(F)cc1	343165773	USBWOHLCMOEKFI-UKRRQHHQSA-N	347.371	1.589	30	50	EDEA	
CCn1cc([C@H]2CS(=O)(=O)CCN2C(O)=Nc2cccnc2)cn1	328618715	DYXVLOGEVIBOIB-CQSZACIVSA-N	349.416	1.315	30	50	EDEA	
Cc1nccc(N=C(O)N[C@H](c2nc(C)no2)C2CCOCC2)n1	328636136	VKGGCBNUABJIGI-ZDUSSCGKSA-N	332.364	1.779	30	50	EDEA	
N#CCC[C@H](C#N)CN1CCC[C@@H](NS(=O)(=O)c2ccccc2)C1	229325606	OLHJYHRNMBNAFD-HZPDHXFCSA-N	346.456	1.873	30	50	EDEA	
Cc1cc(=NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)c(C#N)c(C)[nH]1	328631180	KEKPPHGBLCMSED-HOCLYGCPSA-N	342.422	1.750	30	50	EDEA	
C[S@](=O)C1(C/N=C(/O)N2CCC[C@H](Cn3ccnn3)C2)CCC1	328587573	BVWXVLOHGXQBBP-NPMABZOXSA-N	339.465	1.205	30	50	EDEA	
Cc1cc(C#N)c(O)nc1C(=O)NC[C@@H]1CC[C@@H](C(F)(F)F)O1	1364743737	VOFUGNLSQDKWIT-UWVGGRQHSA-N	329.278	1.807	30	50	EDEA	
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2cc(O)no2)cc1	222460322	SBTVTYQQCQHJAD-TZMCWYRMSA-N	329.312	1.218	30	50	EDEA	
C[C@H]1CN(C(=O)Cn2cnc(C#N)n2)C[C@@H](c2ccc(F)cc2)O1	178619076	PAWJNHCVSNPFGI-FZMZJTMJSA-N	329.335	1.277	30	50	EDEA	
OCC#Cc1csc(CN2CCCC[C@@H]2CN2CCOCC2)c1	828644571	FNRIAYITDRAVGD-QGZVFWFLSA-N	334.485	1.779	30	50	EDEA	
C=CCn1c(CS(C)(=O)=O)nnc1N1CC[C@@H](C(C)(C)C)C1	1342087665	VLIGJGQLZWDMBF-GFCCVEGCSA-N	326.466	1.881	30	50	EDEA	
C#CCOc1ccc(CN[C@H]2CCCC[C@H]2NS(C)(=O)=O)cc1	170606876	CHLIDMZUPQRNOV-DLBZAZTESA-N	336.457	1.649	30	50	EDEA	
CC1(C)OB(c2ccc(CN3CCN(CCO)CC3)cc2)OC1(C)C	169975181	HXHYLUWHFBYAJC-UHFFFAOYSA-N	346.280	1.096	30	50	EDEA	
N#Cc1cccc(NC(=O)N2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1	134433938	VGBRLZQOYQAJRI-HNNXBMFYSA-N	348.428	1.590	30	50	EDEA	
N#Cc1cccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)n1	72418363	IGMSQZKPGKUYLW-GOEBONIOSA-N	328.416	1.543	30	50	EDEA	
C[C@@H](OCC1CC1)C(=O)NS(=O)(=O)c1cccc(F)c1C#N	159924018	FDELGTBXPCOHKJ-SECBINFHSA-N	326.349	1.317	30	50	EDEA	
N#Cc1cccc(NC(=O)CN2CCCC[C@@H]2c2nc(=O)[nH][nH]2)c1	295333854	PFJLEDLZSSRAQB-CYBMUJFWSA-N	326.360	1.135	30	50	EDEA	
Cc1nnc([C@H]2CN(C(=O)[C@H](C)Oc3ccccc3C#N)CCO2)o1	328609120	CHKKRFOUFXGFBJ-XHDPSFHLSA-N	342.355	1.617	30	50	EDEA	
COCCN(C)c1ccc(CN2CCN(C3CC3)[C@@H](C#N)C2)cn1	364746958	VZUZHZQMHRIMKQ-KRWDZBQOSA-N	329.448	1.336	30	50	EDEA	
N#Cc1cc2c(=O)n(C[C@@H](CO)Cc3ccsc3)ccc2[nH]c1=O	67587919	GCFBDLBPTUACHD-LBPRGKRZSA-N	341.392	1.474	30	50	EDEA	
CCn1ccnc1[C@H]1OCCC[C@@H]1/N=C(/O)c1cnc(N(C)C)cn1	330282301	ANFOQMHYXSMEHI-WFASDCNBSA-N	344.419	1.984	30	50	EDEA	
N#Cc1ccc(N2CCC(N[C@H]3CCS(=O)(=O)C3)CC2)c(F)c1	373794942	KUTRRBQUYWYXRS-AWEZNQCLSA-N	337.420	1.443	30	50	EDEA	
CC(C)c1nc(C(=O)N2CCOC[C@H]2C#N)nn1-c1cccc(F)c1	175898829	WBGGMXNFAIKZSI-CQSZACIVSA-N	343.362	1.894	30	50	EDEA	
Cn1ccnc1CN1CCN(Cc2cc(C#CCO)cs2)CC1	828644572	FSBPIDIQVIQLQQ-UHFFFAOYSA-N	330.457	1.143	30	50	EDEA	
COCCCN1C(=O)CC[C@@H]2CN(c3cccc(C#N)n3)CC[C@@H]21	1565513009	FLWZCKJRHZNZIL-ZBFHGGJFSA-N	328.416	1.807	30	50	EDEA	
N#CC1(CS(=O)(=O)NC(=O)c2cnc3nccnc3c2)CCCC1	760275375	HEZOYCUMWSNWHP-UHFFFAOYSA-N	345.384	1.168	30	50	EDEA	
C=CCN(C(=O)CCn1ccnc1CC)[C@H]1CCS(=O)(=O)C1	1506421017	MXZCGYMPDVZXMW-ZDUSSCGKSA-N	325.434	1.037	30	50	EDEA	
CC(C)(O)C#Cc1ccc(CN2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)cc1	1857715590	YVKLLMKINQUCJE-QEUVDIPISA-N	341.451	1.781	30	50	EDEA	
C[C@H]1OCC[C@]12CN(C(=O)NCCc1cccc(C#N)c1)CCO2	374189916	TVKJCVYLHJLYQL-KDOFPFPSSA-N	329.400	1.690	30	50	EDEA	
C=CCn1nnnc1N1CCC(n2c(O)nc3ccccc32)CC1	952880608	WJRCPVMOYGNQSC-UHFFFAOYSA-N	325.376	1.756	30	50	EDEA	
C=CCc1ccccc1OC[C@H](O)CN1CCN(C(=O)OCC)CC1	19867253	OZBUVGDDVYJNJG-QGZVFWFLSA-N	348.443	1.929	30	50	EDEA	
C=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CC)n(C)c1=O	10387090	FGQNFMXTHJHOJB-NSHDSACASA-N	330.392	1.250	30	50	EDEA	
CCOc1cc(N2CC[C@](/N=C(/C)O)(c3noc(C)n3)C2)ncn1	328612729	PNGPFAYYOMHDBM-OAHLLOKOSA-N	332.364	1.649	30	50	EDEA	
CC#CC(=O)N1CCC(C(=O)NCCN(C)Cc2ccccc2)CC1	240786119	IANPIFPQVTVUTG-UHFFFAOYSA-N	341.455	1.497	30	50	EDEA	
Cc1noc([C@@]23CCN(C)C[C@@H]2CN(c2ncc(C#N)cc2F)C3)n1	685940436	LTJGLNDQAAITEN-CXAGYDPISA-N	342.378	1.494	30	50	EDEA	
C=CCNC(=O)[C@H](C)N1CCCN(C(=O)c2cc(C)oc2C)CC1	1194802392	GCAFJSPYFMBPLX-AWEZNQCLSA-N	333.432	1.735	30	50	EDEA	
CCOC(=O)c1c(CN2CCN(CC#N)CC2)oc2ccc(O)cc12	19857084	ZGKADGJWNAGFLM-UHFFFAOYSA-N	343.383	1.956	30	50	EDEA	
C[C@](O)(CC(=O)N1CCCN(c2ncccc2C#N)CC1)C1CC1	372206224	ZZNBFBUDAUNIET-SFHVURJKSA-N	328.416	1.543	30	50	EDEA	
C[C@H](NC(=O)N1CCN(c2cc(C#N)ccn2)CC1)c1cnn(C)c1	266516967	NDEJHHHDCCVDNS-ZDUSSCGKSA-N	339.403	1.280	30	50	EDEA	
N#Cc1ncc(Br)cc1NCC1(CO)CCOCC1	408516823	LWQRQPJJBZYWRN-UHFFFAOYSA-N	326.194	1.917	30	50	EDEA	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12	4413653	SJRYUDCNKQFBIA-SFHVURJKSA-N	340.335	1.257	30	50	EDEA	
CC1(C)OB(c2ccc3nc(S(=O)(=O)O)sc3c2)OC1(C)C	170005659	LSFORNWIWJEDEI-UHFFFAOYSA-N	341.219	1.842	30	50	EDEA	
C[C@@H](C(N)=O)N1CCC=C(CCNC(=O)c2cccc(C#N)c2)C1	65526648	PSVJGEYGSYJAEG-ZDUSSCGKSA-N	326.400	1.184	30	50	EDEA	
CCc1nnc2n1CCN(C1CN(c3cc(C)nc(C)c3C#N)C1)C2	328643577	RLCRFVHLONYISW-UHFFFAOYSA-N	337.431	1.428	30	50	EDEA	
N#C[C@H]1CN(C(=O)c2ccc(N3CCCC3)nc2)CCN1C1CC1	371622295	OZVRDVAAPSMCGS-INIZCTEOSA-N	325.416	1.494	30	50	EDEA	
COCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2ccc(C#N)cc2)C1	91468583	UBIXOACODKMJLT-SJORKVTESA-N	345.443	1.207	30	50	EDEA	
C=C(C)CCn1cc(CN2CCN(C(=O)c3cccn3C)CC2)nn1	685943807	XCTKVFFUXZGKRJ-UHFFFAOYSA-N	342.447	1.541	30	50	EDEA	
CC(C)(C#N)CC(=O)N1CCN(C(=O)Cc2ccccc2F)CC1	278245427	LRGZSQKSYKEXKQ-UHFFFAOYSA-N	331.391	1.979	30	50	EDEA	
C[C@@H](C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)n1cncn1	359868263	FUPCGDHQCWFYSS-JTQLQIEISA-N	341.762	2.189	30	50	EDEA	
CC(C)(C)[C@@H](C#N)NC(=O)c1cccc([C@@]2(C)NC(=O)NC2=O)c1	164369199	CTYQLCCHUWGZCZ-SJKOYZFVSA-N	328.372	1.409	30	50	EDEA	
Cc1cnn2cc(NS(=O)(=O)c3cc(F)cc(C#N)c3)cnc12	1875317237	RUCWQZXPSUGFMD-UHFFFAOYSA-N	331.332	1.849	30	50	EDEA	
C[C@@H]1CN(C(=O)Cn2cc(NC(=O)CC(C)(C)C#N)cn2)C[C@@H](C)O1	253425322	CTSDUGLTYUOJAK-CHWSQXEVSA-N	347.419	1.397	30	50	EDEA	
C[C@@H]1CN(C(O)=Nc2cnn(-c3ncccn3)c2)C[C@H](C2CC2)O1	328588159	XCTQHVMNXBUGNH-BXUZGUMPSA-N	328.376	1.707	30	50	EDEA	
Cc1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)Cc2cnn(C)c2)on1	328640701	QBOOIWQLKIWLRD-KBPBESRZSA-N	335.383	1.828	30	50	EDEA	
Cc1c(Cl)cnc(N[C@@H]2CCN(c3ccn(C)n3)C2=O)c1C#N	376349740	GZPGFMVNFXSIJJ-GFCCVEGCSA-N	330.779	1.866	30	50	EDEA	
O=S1(=O)CC[C@H](NC(=S)N/N=C/c2c(F)cccc2Cl)C1	5004542	LXFOTJDQHVRWCT-VLYAYIKJSA-N	349.840	1.464	30	50	EDEA	
CCCc1n[nH]cc1/C(O)=N/[C@H]1CCCN(c2nccn(C)c2=O)C1	328627694	GMUKMQLZXQZLLK-LBPRGKRZSA-N	344.419	1.430	30	50	EDEA	
CO[C@@H]1C[C@H](CNc2nnc(C)c(C)c2C#N)N(c2ccncn2)C1	952887228	LGVJHZYABWTEAL-ZIAGYGMSSA-N	339.403	1.461	30	50	EDEA	
CO[C@@H]1CCCCN(CC(=O)N2CCCc3cc(C#N)ccc32)C1=O	886078465	UDLHUFBEVJOTHP-QGZVFWFLSA-N	341.411	1.865	30	50	EDEA	
NS(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1	100511257	DIHFBNUDSJVTRQ-UHFFFAOYSA-N	328.349	1.552	30	50	EDEA	
CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@]12C(=O)Nc1ccccc12	50048	APQHPFUIHOBYJN-SFHVURJKSA-N	342.351	1.503	30	50	EDEA	biogenic
Cc1nc(C(=O)N[C@@H]2CCCN(c3cccnc3)C2=O)ccc1C#N	183046763	VNUWQNKWDRDEOH-MRXNPFEDSA-N	335.367	1.582	30	50	EDEA	
C=CCN1C[C@@H](C(=O)NCc2nc3ccc(OC)cc3[nH]2)CC1=O	670471684	SJCKTWXDQLVCIF-NSHDSACASA-N	328.372	1.222	30	50	EDEA	
COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NS(C)(=O)=O	169794749	NZSTWDFNWRRIAK-UHFFFAOYSA-N	327.211	1.366	30	50	EDEA	in-vitro
Cc1nn(C)c(C)c1[C@H]1[C@H](Nc2cnc(C#N)cn2)CC(=O)N1C	328609383	DBLVUDFOQHKIOV-MLGOLLRUSA-N	325.376	1.083	30	50	EDEA	
COCc1nc([C@H]2CN(C(=O)CC3(C#N)CC3)C[C@@H]2C2CC2)n[nH]1	952887407	DOVJAOSPAYNIQS-OLZOCXBDSA-N	329.404	1.597	30	50	EDEA	
CC#CC(=O)NCc1c[nH]nc1[C@H]1CCN(C(=O)OC(C)(C)C)C1	1875378481	DSNZFJGHBNLQOP-LBPRGKRZSA-N	332.404	1.774	30	50	EDEA	
COc1ccc(CNC(=O)CO/N=C2\CCCc3nonc32)cc1	4727729	PHHJWRRUKKFFCS-QGOAFFKASA-N	330.344	1.452	30	50	EDEA	
COc1ccc([P+](C)(N2CCOCC2)N2CCOCC2)cc1	4257068	UFVOCCSIKBMQQB-UHFFFAOYSA-N	325.369	1.462	30	50	EDEA	
CNC(=O)c1ccn([C@H]2CCCN(c3cc(C)nc(C)c3C#N)C2)n1	328617380	CQDZQQMTBZVWDA-AWEZNQCLSA-N	338.415	1.968	30	50	EDEA	
Cn1cc([C@@H]2CCN(/C(O)=N/C[C@@H]3COc4ccccc4O3)C2)cn1	329322167	GYUMSVIIMMZQEK-UKRRQHHQSA-N	342.399	1.963	30	50	EDEA	
O=[S@@+]1(O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccc(Br)cc1	334158217	YODNIQJOXXTIFX-VHSXEESVSA-P	348.267	1.867	30	50	EDEA	
COCCN1C[C@H](C2CC2)[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C1	91793430	DJHKFZVWACHIQC-SJORKVTESA-N	349.456	1.193	30	50	EDEA	
CC(C)OCC(=O)N[C@H]1CN(c2ccc(C#N)cn2)C[C@@H]1C1CC1	91951231	FKHUMCZRNVEXCK-CVEARBPZSA-N	328.416	1.709	30	50	EDEA	
CCn1cc(C(=O)NCC2[C@@H]3CN(Cc4cccc(C#N)c4)C[C@@H]23)cn1	977945727	YUZAPXDQNKNHSL-OALUTQOASA-N	349.438	1.882	30	50	EDEA	
C=CCN1C[C@@H](C(=O)Nc2ccccc2CCC(=O)NC)CC1=O	952961194	VVTFPPRVEIVUFH-AWEZNQCLSA-N	329.400	1.338	30	50	EDEA	
N#Cc1ccc(NC(=O)C(=O)NCCCc2nc3ccccc3[nH]2)nc1	170617180	KQGQFILPSXVGRM-UHFFFAOYSA-N	348.366	1.517	30	50	EDEA	
C=C[C@H](O)C(=O)N1Cc2cnn(-c3ccncc3)c2CC(C)(C)C1	952893482	MTXZJCPVCZNFGQ-INIZCTEOSA-N	326.400	1.725	30	50	EDEA	
N#C[C@H](C(=O)NC1CC1)C(=O)[C@H]1COc2ccc(Br)cc21	136643293	AGMDCAANCKUNLI-RYUDHWBXSA-N	349.184	1.913	30	50	EDEA	
CC(=O)[C@@H]1C[C@H](C(=O)NS(=O)(=O)Cc2ccc(C#N)cc2)C1(C)C	158762609	PKBNGECSQNNMRW-LSDHHAIUSA-N	348.424	1.756	30	50	EDEA	
N#CCCn1cc(CN2C[C@H](F)C[C@H]2C(N)=O)c(-c2ccccc2)n1	284536166	FSQZTMNQRMVQJW-CVEARBPZSA-N	341.390	1.861	30	50	EDEA	
N#Cc1ccnc(N2CCC3(CCC(=O)N(CCCO)C3)CC2)c1	91931366	NCWKWRPWEYMAPX-UHFFFAOYSA-N	328.416	1.545	30	50	EDEA	
Cn1c(Cn2ccnc2)nnc1[C@H]1CCCN(c2cc(C#N)ccn2)C1	95359159	SXVCPOKFCHXTGE-HNNXBMFYSA-N	348.414	1.711	30	50	EDEA	
N#Cc1cccnc1N1CCC(NC(=O)Nc2cnns2)CC1	299795005	MARGFNHBZLRGGI-UHFFFAOYSA-N	329.389	1.595	30	50	EDEA	
C=CCNC(=O)CN1CCCN(C(=O)CCc2ccccc2C)CC1	1197253715	ICCAOSWWLPZJSF-UHFFFAOYSA-N	343.471	1.764	30	50	EDEA	
N#Cc1ccnc(N2CCCN(C(=O)C[C@H]3CCCOC3)CC2)c1	1772810420	GIQBYQADJXOGKY-MRXNPFEDSA-N	328.416	1.809	30	50	EDEA	
COCCNC(=O)CCC1CCN(C(=O)C#Cc2ccccc2)CC1	12432132	PJUIBYPRPXSQMA-UHFFFAOYSA-N	342.439	1.820	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCCc2c(OCC(N)=O)cccc21	905874054	CSKTVNKQVCGMBK-KSSFIOAISA-N	344.411	1.811	30	50	EDEA	
C#CCN(C)S(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O	1775987650	UZQQPBPDEKAUNG-UHFFFAOYSA-N	348.424	1.348	30	50	EDEA	
C=CCc1cc(CN2CCNC(=O)[C@H]2CC(=O)NC)ccc1OCC	55196101	VNJYRIZOSMCYRH-MRXNPFEDSA-N	345.443	1.250	30	50	EDEA	
C=CCN1C[C@@]2(C(=O)O)CN(Cc3csc(C(C)=O)c3)C[C@H]2C1=O	77421294	QLBNLCWTGQSPHF-GUYCJALGSA-N	348.424	1.482	30	50	EDEA	
COc1cccc(C(=O)N2CCN(Cc3cc(C#N)n(C)c3)CC2)c1	72163318	VEZDNKUGYDVMHO-UHFFFAOYSA-N	338.411	1.863	30	50	EDEA	
CN1CCC(N2CCC(/N=C(/O)N3CCC[C@H]3CCO)CC2)CC1	330267090	HXPFSEJIESYMEG-KRWDZBQOSA-N	338.496	1.306	30	50	EDEA	
N#Cc1c(N)nc2c(c1-c1ccc(C#CCCO)cc1)C[C@@H](N)CC2	71721448	OBVGUJVUHOFOJW-HNNXBMFYSA-N	332.407	1.752	30	50	EDEA	
C1C[C@@H]2[C@@H]3[C@H]1O[C@@H]1O[C@]14[C@@H]1[C@@H]5[C@H]([C@H]34)[C@@H]2[C@@]23O[C@H]2O[C@@H]2CC[C@@H]1[C@H]2[C@H]53	254478800	DANHJNLSSSRGNT-XEHOVMEQSA-N	326.392	1.778	30	50	EDEA	
CC#CC(=O)NCc1nn(C)c2c1CN(C(=O)OC(C)(C)C)CC2	1875376585	BUJOHKVNWUIJKV-UHFFFAOYSA-N	332.404	1.353	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCN3[C@@H](C4CC4)COC[C@H]3C2)c(F)c1	2100556126	CYPGKLHMPXLPPT-RHSMWYFYSA-N	329.375	1.633	30	50	EDEA	
COc1cc(C#N)ccc1CN1CCC[C@@H]1c1nc(C(N)=O)no1	328624817	CPPJFWMIAZKIBF-GFCCVEGCSA-N	327.344	1.386	30	50	EDEA	
C[C@H](Cc1cccs1)/N=C(/O)N1CCO[C@@H](c2nncn2C)C1	328635460	UUAIWLYEPSGNHZ-DGCLKSJQSA-N	335.433	1.795	30	50	EDEA	
Cc1cccc(S(=O)(=O)N2CCO[C@H](c3cnn(C)c3)C2)c1C#N	151247334	PTEGNTGCXMMKOC-HNNXBMFYSA-N	346.412	1.362	30	50	EDEA	
C=CCNC(=O)c1ccc(N2CCO[C@H](c3noc(C)n3)C2)nc1	241367972	MIWAUTTUKQMBGN-ZDUSSCGKSA-N	329.360	1.267	30	50	EDEA	
C/N=C(/NCC1CCN(C(C)=O)CC1)N(C)CCC1CCOCC1	158872354	OIENBWDYUQKDHD-UHFFFAOYSA-N	338.496	1.569	30	50	EDEA	
CC(C)n1cc([C@@]2(O)CCN(Cc3cc(F)ccc3C#N)C2)nn1	284912986	PEMXZOYYRNRUEW-QGZVFWFLSA-N	329.379	1.963	30	50	EDEA	
COc1cc(CN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)ccc1C#N	299742434	HYDYVPBGLNABHP-CVEARBPZSA-N	347.390	1.338	30	50	EDEA	
CC(C)(O)C#Cc1ccc(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)s1	1772711425	UFKQZQIUTWSTQZ-ACJLOTCBSA-N	349.452	1.794	30	50	EDEA	
C[C@@H]1CN(/C(O)=N/Cc2ncnn2C(C)(C)C)C[C@@]2(CCOC2)O1	328586660	USBDZNJZHHZWGZ-MLGOLLRUSA-N	337.424	1.327	30	50	EDEA	
C=CCN(Cc1cccc(OC)c1)C(=O)[C@H](C)N1CCN(C)CC1	55107887	SLVLOBBIOFXJGK-INIZCTEOSA-N	331.460	1.846	30	50	EDEA	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CCn2nc(CO)cc2C1	217360253	KDHRXQKAZFOWPC-UHFFFAOYSA-N	349.394	1.553	30	50	EDEA	
CCN1CCN(/C(O)=N/CC[C@@H]2CCCO2)C[C@H]1c1nccn1C	328642234	YHZZFRKRUKPNKJ-GJZGRUSLSA-N	335.452	1.582	30	50	EDEA	
CCOC(=O)[C@H]1CCc2nc(N)c(C#N)c(-c3ccc(CO)o3)c2C1	71747315	HTYIRPQIIOHAJV-JTQLQIEISA-N	341.367	1.956	30	50	EDEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1O	239046383	FPTBVGCSCOBTBZ-LFCXMHMLSA-N	338.363	1.788	30	50	EDEA	
C=CCN1C[C@H]2CN(C(=O)Cc3cccc(OC)c3)C[C@@]2(C(=O)O)C1	1565507288	JIYVKTKCYUXKPB-KXBFYZLASA-N	344.411	1.269	30	50	EDEA	
Cn1ccnc(N2CCC[C@H](NC(=O)c3cccc(C#N)c3)C2)c1=O	275723148	OLOMFYCAPJXOQE-HNNXBMFYSA-N	337.383	1.051	30	50	EDEA	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CC(c2cc(CO)on2)C1	886086595	XGGGRBZXKAOMEE-NSHDSACASA-N	327.340	1.432	30	50	EDEA	
CO[C@@H]1CN(C(=O)CCc2ccc(C#N)cc2)C[C@H]1c1cn(C)nn1	886075690	XISCIGQRAMIUNM-DOTOQJQBSA-N	339.399	1.260	30	50	EDEA	
CC[C@H](C)C(=O)N1CCC[C@H](C(=O)NCc2ccnc(C#N)c2)C1	1362624304	XVOCJQVHVVMVKV-ZFWWWQNUSA-N	328.416	1.854	30	50	EDEA	
CNS(=O)(=O)c1cccc(N/C(O)=N/CC(F)(F)C(F)F)c1	328589601	YYCPMWBORNTMLA-UHFFFAOYSA-N	343.302	1.821	30	50	EDEA	
N#Cc1cc2c(nc1N1CC[C@@H](N3CCOCC3)[C@H](O)C1)CCCC2	71763434	VDADCFQOBAQMQK-QZTJIDSGSA-N	342.443	1.104	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(C(O)=Nc2ccc(Cl)cn2)CCO1	328626441	LROLRBXZZDSIFE-NSHDSACASA-N	336.783	1.965	30	50	EDEA	
CS(=O)(=O)[C@@H]1CCN(/C(O)=N/Cc2ccc3c(n2)CCCC3)C1	328722708	SBILLLJRKUEDPK-CQSZACIVSA-N	337.445	1.493	30	50	EDEA	
CC(C)(C)OC(=O)N[C@@H](CCCC#N)C(=O)NC[C@@H]1CCCO1	496387751	UPBGYZJUPKEOGJ-STQMWFEESA-N	325.409	1.869	30	50	EDEA	
C=CCOc1cccc(NC(=O)N2CCCN(C(=O)COC)CC2)c1	96135905	RUCBXLGMLYMUQX-UHFFFAOYSA-N	347.415	1.964	30	50	EDEA	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1O	239046379	FPTBVGCSCOBTBZ-CVPVQDPWSA-N	338.363	1.788	30	50	EDEA	
CO[C@](C)(C(=O)N1CCN(C(=O)CC#N)CC1)c1ccccc1F	294678148	UQYLELZIZOBTFI-KRWDZBQOSA-N	333.363	1.272	30	50	EDEA	
Cc1ccc(S(=O)(=O)NCCCNc2ncc(C#N)c(N)n2)cc1	1506407785	RUYPBFUYSWPUNN-UHFFFAOYSA-N	346.416	1.019	30	50	EDEA	
N#Cc1ccc(CN2CC[C@@H](Nc3ncnc(N)c3Cl)C2=O)cc1	225492338	BDIVNFIPPDUBFL-GFCCVEGCSA-N	342.790	1.797	30	50	EDEA	
N#Cc1nccn1CC(=O)N1CCN(c2cccc(Cl)c2)CC1	123992445	OAZAEPBPIGDVAH-UHFFFAOYSA-N	329.791	1.757	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)N=N1	2325894833	SDIXICVVLCKGCJ-OLZOCXBDSA-N	330.392	1.805	30	50	EDEA	
C=CCn1c(SCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	287470	VYYUXIMLGZAHCA-UHFFFAOYSA-N	342.424	1.912	30	50	EDEA	
Cc1nn(C)c(C)c1[C@H]1[C@H](CNCc2ccc(C#N)o2)CC(=O)N1C	328625272	KOSTZWFIPBWIPO-SCLBCKFNSA-N	341.415	1.811	30	50	EDEA	
COC(=O)[C@H]1C[C@H]2CC(=O)C=C[C@@]2(S(=O)(=O)c2ccccc2)C1	71786089	YMRXUBPFLQIFFM-GDZNZVCISA-N	334.393	1.927	30	50	EDEA	
N#Cc1c(NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)nc2n1CCS2	329573590	RLHKSCAJEJENMX-SNVBAGLBSA-N	345.428	1.590	30	50	EDEA	
CCc1cc(N2CCC[C@H](NC(=O)c3cc(C#N)cn3C)C2)ncn1	177357066	LPDATRDWHMMMQR-HNNXBMFYSA-N	338.415	1.648	30	50	EDEA	
N#Cc1ccc(F)cc1CN1CCC([C@@H](O)C(=O)NC2CC2)CC1	299739192	LRDDXJTUMKRHKZ-QGZVFWFLSA-N	331.391	1.549	30	50	EDEA	
CC(C)[C@@H]1OCCC[C@H]1Nc1cc(N2CCO[C@@H](C#N)C2)ncn1	275482003	AAADBSMMOGYDOK-VBQJREDUSA-N	331.420	1.821	30	50	EDEA	
N#Cc1cc2c(nc1N1CCC3(CC1)CNC(=O)CCO3)CCCC2	1857729671	GXWZQKLKIHZSSM-UHFFFAOYSA-N	340.427	1.708	30	50	EDEA	
N#Cc1cnn2c(O)cc(CN3CCOC(C4CC4)(C4CC4)C3)nc12	2325771843	VDMKSNNUDHZETE-UHFFFAOYSA-N	339.399	1.698	30	50	EDEA	
CN1C[C@](C)(NC(=O)C2CN(c3ccccc3C#N)C2)CCC1=O	2325803591	PTTQDHWQGVQFML-GOSISDBHSA-N	326.400	1.122	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(c3nc(O)cs3)CC2)N=N1	2325899742	UTOQNHTWDGQXEP-UHFFFAOYSA-N	333.417	1.853	30	50	EDEA	
CC1=NN(C(N)=S)C(=O)/C1=N/Nc1cccc(C(F)(F)F)c1	100527684	KIYZSYLQAWHHIB-GIJQJNRQSA-N	329.307	1.935	30	50	EDEA	
Cc1c(CN2CCC[C@H](c3ccn(CCO)n3)C2)cc(C#N)n1C	426438835	JSROXMQZLVCBPW-HNNXBMFYSA-N	327.432	1.774	30	50	EDEA	
Cn1ccnc(N2CCN(c3ccc(C#N)cc3Cl)CC2)c1=O	278088739	VLILTSFGZFKSDQ-UHFFFAOYSA-N	329.791	1.632	30	50	EDEA	
Cn1ccn2ncc(C(=O)N3CCCN(c4ccc(C#N)cn4)CC3)c12	1772808131	ZNBZTJPAYXVIAE-UHFFFAOYSA-N	349.398	1.292	30	50	EDEA	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2C[C@@H](C)OCC2(C)C)CC1	110705933	KIXUVRMMBKZSCS-HZPDHXFCSA-N	336.480	1.178	30	50	EDEA	
Cn1c(=O)c2c(-c3cccc(Cl)c3)c(C#N)c(N)nc2n(C)c1=O	22018209	CQXXFYSIQBPKBK-UHFFFAOYSA-N	341.758	1.406	30	50	EDEA	
COC(=O)c1n[nH]cc1-c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1C	71638915	BGKGPEMXNAHOPM-QPUJVOFHSA-N	338.371	1.404	30	50	EDEA	
C=CCN1CC[C@@]2(CCC1=O)CN(c1cccc(C#N)n1)CCN2C	91830067	WOZSJHJJGJAXTL-IBGZPJMESA-N	339.443	1.642	30	50	EDEA	
Cc1noc([C@@H]2[C@@H](C)OCCN2C(=O)c2ccc(F)c(C#N)c2)n1	331870592	GYFIJHAWRHLHKR-OTYXRUKQSA-N	330.319	1.991	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NS(=O)(=O)c1ccc2c(c1)CCO2	1875283710	BIJHMYRPIFZJLC-ZFWWWQNUSA-N	337.397	1.408	30	50	EDEA	
N#Cc1c[nH]c2ccccc2c1=N[C@@H]1C[C@@H](Cn2cccn2)C[C@H]1O	1875399107	OYHAPECECRZIIK-FSPWUOQZSA-N	333.395	1.976	30	50	EDEA	
CCOC(=O)c1ccc[n+](CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1	4831577	MKKUVFBRXBVRCO-UHFFFAOYSA-N	345.331	1.951	30	50	EDEA	
N#CCCn1c(=O)c(C(=O)NC[C@@H]2CCCO2)c(O)c2ccccc21	170624765	PUIQTAMJEXECMQ-LBPRGKRZSA-N	341.367	1.530	30	50	EDEA	
C=CCOc1cccc(C(=O)N2C[C@H](N)C[C@H]2C(=O)NC(C)C)c1	67692629	DDQQQVYOIFCBOR-ZBFHGGJFSA-N	331.416	1.318	30	50	EDEA	
N#Cc1ccc(N2CCC(C(=O)N[C@@H]3CC[S@@](=O)C3)CC2)c(F)c1	353372206	HNVZDRYPHHCGKE-JBEBIEQOSA-N	349.431	1.551	30	50	EDEA	
CCN(CC(=O)O)C1CC(/N=C(/O)c2cccc3c2OCCO3)C1	328627080	FUFMZOLFYVGOHJ-UHFFFAOYSA-N	334.372	1.700	30	50	EDEA	
COc1ccc(C(=O)Nc2[nH]cnc2C#N)cc1N1CCOCC1	1940195433	CCOBZKZPSRDSMU-UHFFFAOYSA-N	327.344	1.379	30	50	EDEA	
C=CCN1C[C@H](C(=O)Nc2cc(-n3cnnc3)ccc2OC)CC1=O	952961046	CEACZNDOWRMBDS-GFCCVEGCSA-N	341.371	1.249	30	50	EDEA	
O=C(c1ccco1)N1CCCN(Cc2ccc(C#CCO)cc2)CC1	1775982844	PZOBJYYDVMJDQM-UHFFFAOYSA-N	338.407	1.972	30	50	EDEA	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)CNC(=O)/C=C/c1ccccc1	225500218	NOZKZCKBJFMDRA-UHMOSQCASA-N	328.412	1.913	30	50	EDEA	
N#Cc1cc(F)cc(C2(C(=O)NCCCN3CCCC3=O)CC2)c1	349041529	TZNFCRVNWWWCTR-UHFFFAOYSA-N	329.375	1.858	30	50	EDEA	
CSc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@@]23C#N)cc1	6576657	GHMAZSADYOAIQY-SNPRPXQTSA-N	326.381	1.597	30	50	EDEA	
C=CCc1cccc(/C=N/Nc2nc(SCC(N)=O)n[nH]2)c1O	6856332	FRPSPLAFCOZCPO-FRKPEAEDSA-N	332.389	1.262	30	50	EDEA	
Cc1noc(C2CC2)c1C(=O)NS(=O)(=O)c1cccc(F)c1C#N	160022161	QJKKKZPNVUBWEK-UHFFFAOYSA-N	349.343	1.990	30	50	EDEA	
N#Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H]2C(=O)NC[C@H]21	299750568	NXEXSUQLDQKYOR-BXKDBHETSA-N	339.804	1.111	30	50	EDEA	
N#Cc1ccccc1OCCN1CCC([C@@H](O)C(=O)NC2CC2)CC1	299742789	KJHADIUWWHJIOJ-GOSISDBHSA-N	343.427	1.289	30	50	EDEA	
C=C1CCN(C(=O)c2cn(CCCNC(=O)OC(C)(C)C)nn2)CC1	408521358	QMKBWELHMYKWLJ-UHFFFAOYSA-N	349.435	1.985	30	50	EDEA	
CCn1ccnc(N2CCC(/N=C(/O)c3cc(OC)no3)CC2)c1=O	328620723	AAVUZCSMPLHXBR-UHFFFAOYSA-N	347.375	1.233	30	50	EDEA	
C=CCN1C[C@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@@]2(C(=O)O)C1	248176941	WHNLNOFCLCHPLC-UGSOOPFHSA-N	344.367	1.060	30	50	EDEA	
N#Cc1ccc2ncc(CN[C@H]3CCCN(c4ccncn4)C3)n2c1	371723294	JTKZCVQGOQXRIJ-HNNXBMFYSA-N	333.399	1.755	30	50	EDEA	
Cc1cc(C(=O)N[C@@H]2CCN(C(=O)[C@@H](C)C#N)C[C@H]2O)ccc1Cl	1875344347	CRDIHTYVCHNDOJ-NILFDRSVSA-N	349.818	1.500	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc3c(c2)S(=O)(=O)NC3)N=N1	2325900009	HPFQEACUYWZYDI-UHFFFAOYSA-N	332.385	1.174	30	50	EDEA	
Cc1noc([C@H]2C[C@@H](O)CN2C(O)=Nc2cnc(C(C)(C)C)nc2)n1	328619816	GGIFXJNVUNYCLI-VXGBXAGGSA-N	346.391	1.819	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCC[C@]3(CCC(=O)N(CCO)C3)C2)cc1	77394092	BDCHMWMVKDNTDD-LJQANCHMSA-N	341.411	1.395	30	50	EDEA	
CC[C@H](C)Nc1nc2c(C)cccn2c(=O)c1C=NNC(N)=S	238900265	IHVNJKRCGNLWHM-JTQLQIEISA-N	332.433	1.380	30	50	EDEA	
CCN1CCO[C@@H](CNCc2cc(C#N)n(C)c2)[C@@H]1c1ccnn1C	886081951	KEIKECGWYNHIQH-ROUUACIJSA-N	342.447	1.182	30	50	EDEA	
CC(=O)N1C[C@H](NC(=O)c2cc(C#N)cn2C)CC[C@H]1C(F)(F)F	886034976	LMOMRDKNHWDCPP-YPMHNXCESA-N	342.321	1.568	30	50	EDEA	
CN(C(=O)CN1CCC[C@@H]1[C@H]1COCC[C@H]1O)C1(C#N)CCCCC1	407965559	WBXRMQUFQCLBQG-BRWVUGGUSA-N	349.475	1.533	30	50	EDEA	
COc1ccc(C#N)cc1CN1CC[C@](O)(c2cn(C(C)C)nn2)C1	794082799	BNYZQEUNXUXQAS-GOSISDBHSA-N	341.415	1.833	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC[C@H]2CCn3ccnc3C2)c(F)c1	328616998	CGGRWTLBQBNSDD-LBPRGKRZSA-N	334.376	1.435	30	50	EDEA	
Cc1[nH]c2ccnn2c(=O)c1C/C(O)=N/[C@@H]1CCCc2c1cnn2C	329181497	OGPZZNXAKBCDEE-CYBMUJFWSA-N	340.387	1.641	30	50	EDEA	
N#Cc1cc(F)ccc1CN1CCC(N2CCC[C@@H]2C(N)=O)CC1	159428632	NCJJTAKSBTXCEW-QGZVFWFLSA-N	330.407	1.611	30	50	EDEA	
N#Cc1nccnc1N1CCc2nc(Cc3ccccc3)nn2CC1	2356165582	KFTJVYKCBCCCRG-UHFFFAOYSA-N	331.383	1.593	30	50	EDEA	
CC1(C)OB(c2cc([N+](=O)[O-])ccc2N2CCC(O)CC2)OC1(C)C	170004717	MLIYEFUYXCYTKW-UHFFFAOYSA-N	348.208	1.855	30	50	EDEA	
C=CCNC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1	117955197	DPLDDPRAYVFMJV-UHFFFAOYSA-N	337.445	1.466	30	50	EDEA	
Cn1cc([C@H]2CN(Cc3ccc(Cl)cc3C#N)C[C@@H]2C(N)=O)cn1	286820541	RNGXLCYUIVZBLH-CVEARBPZSA-N	343.818	1.646	30	50	EDEA	
CNc1cc(N2CCC[C@@H]2CNC(=O)C#Cc2ccccc2)ncn1	176476215	XKYOTVXAZFZBTN-MRXNPFEDSA-N	335.411	1.655	30	50	EDEA	
CCN1C(=O)N(CC)[C@H]2[C@H]1NC(=S)N2/N=C/c1ccccc1O	334160379	CKEXLACBIZMRAZ-PQQGUCMVSA-N	333.417	1.346	30	50	EDEA	
C=C[C@@H](O)C(=O)N1Cc2cnn(-c3ccncc3)c2CC(C)(C)C1	952893483	MTXZJCPVCZNFGQ-MRXNPFEDSA-N	326.400	1.725	30	50	EDEA	
C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ccc(N2CCCC2)c(C#N)c1	888092922	OKKSRFMQGIQRIL-IUODEOHRSA-N	326.400	1.555	30	50	EDEA	
COC(=O)c1c[nH]c(=O)c(NC(=O)CCc2ccc(C#N)cc2)c1	192555220	GWISVKNLRMKBCN-UHFFFAOYSA-N	325.324	1.604	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(N(C)C)cc1	19789956	HNOHZUIUIIXOSP-MRXNPFEDSA-N	331.416	1.599	30	50	EDEA	
C[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1	126060054	YVNVJXMTGIDNAW-ZDUSSCGKSA-N	328.777	1.697	30	50	EDEA	
N#Cc1ccc([C@@H](NCC(=O)N2CCc3ccccc32)C(N)=O)cc1	115599135	YNTPZIHZQPVIEG-GOSISDBHSA-N	334.379	1.264	30	50	EDEA	
COCCN1CC[C@H](/N=C(/O)N2CCC[C@@H](c3cc(C)[nH]n3)C2)C1	328586333	ZXECZIOBWMRQNV-CABCVRRESA-N	335.452	1.532	30	50	EDEA	
CS(=O)(=O)NCC1CCN(CCOc2ccc(C#N)cc2)CC1	253417437	MZNKZHBBIGDADK-UHFFFAOYSA-N	337.445	1.198	30	50	EDEA	
N#Cc1ccc(OC[C@@H](O)CN2CCO[C@@H](c3nccs3)C2)cc1	222211552	ZVCNHOQEIGBTFX-GOEBONIOSA-N	345.424	1.828	30	50	EDEA	
C=CCNC(=O)CNC(=O)N[C@H]1CCO[C@@H]1c1ccc(Cl)cc1	181197107	PPSLVJAIPORVBV-DZGCQCFKSA-N	337.807	1.771	30	50	EDEA	
CCc1cc(C#N)ccc1NC(=O)NCCSc1nnnn1C	299764330	UGTPCMGHNYRSQT-UHFFFAOYSA-N	331.405	1.558	30	50	EDEA	
Cc1ccc(S(=O)(=O)N2CC(N3CCC(C)(C#N)CC3)C2)cc1	670461919	SGGBOUNRJRCPTD-UHFFFAOYSA-N	333.457	1.994	30	50	EDEA	
COc1ccc(CN[C@H]2C[C@H](Cn3cccn3)C[C@@H]2O)cc1C#N	1857529071	MQOFQRMQMQKXJX-XIRDDKMYSA-N	326.400	1.693	30	50	EDEA	
CC(C)(C)OC(=O)N1CCN(C2CN(c3cncc(C#N)n3)C2)CC1	888097796	OTSQPPLXRIQDHC-UHFFFAOYSA-N	344.419	1.090	30	50	EDEA	
OCCN(CC#C[C@@](O)(c1ccccc1)C1CCCCC1)CCO	1895964	ILNSFASZEQUQQV-HXUWFJFHSA-N	331.456	1.745	30	50	EDEA	
N#Cc1ccc(C2(C(=O)N3CC[C@@H](CN4CCOCC4)C3)CC2)cc1	187404063	FJRQEGSCJFEGJS-KRWDZBQOSA-N	339.439	1.771	30	50	EDEA	
O/C(=N/[C@@H]1CCSC1)N1CC[C@H](Nc2ccc3nccn3n2)C1	329975179	DNPKDCRILOQTJI-NWDGAFQWSA-N	332.433	1.635	30	50	EDEA	
Cc1nnc(N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)c(C#N)c1C	1775958318	QXDOZZBVMBKQBV-LSDHHAIUSA-N	330.388	1.814	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n(-c4cccc(C)c4)c(C)cn23)n(C)c1=O	4250547	XKPLWNOVHMVOQG-UHFFFAOYSA-N	349.394	1.941	30	50	EDEA	
C=CCN1CC[C@]2(CCC1=O)CN(C1CCN(CC)CC1)CCN2C	107405793	HBLCDBAKKRPVMC-HXUWFJFHSA-N	348.535	1.655	30	50	EDEA	
Cn1cc(N/C(O)=N/[C@H]2CCCS(=O)(=O)C2)c(-c2ccccc2)n1	329532801	KAKIHGHGIHGXBG-ZDUSSCGKSA-N	348.428	1.990	30	50	EDEA	
O=S1(=O)CC[C@@H](NC(O)=C2C=CC(=Nc3ncccn3)C=C2)C1	334159272	PUKMYPVYQSVPIJ-CYBMUJFWSA-N	332.385	1.221	30	50	EDEA	
CC1(C)Cc2c(C#N)c(SCCO)nc(N3CCOCC3)c2CO1	19134787	NVZCJZWVYIVIFY-UHFFFAOYSA-N	349.456	1.726	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)N=N1	2325892472	ONIYOMBQRWYWDV-CVEARBPZSA-N	348.447	1.196	30	50	EDEA	
CN(CC1(O)CCOCC1)/C(O)=N/[C@@H]1CCN(c2ccccc2)C1	328588870	YARMONIKSJLUPZ-OAHLLOKOSA-N	333.432	1.653	30	50	EDEA	
CCN1CCN(/C(O)=N/Cc2cscn2)C[C@H]1c1nccn1C	328623441	JECHCEOBUQJLEB-ZDUSSCGKSA-N	334.449	1.669	30	50	EDEA	
C=CCN(Cc1cccnc1)C(=O)c1cc2n(n1)CCN(C(C)=O)C2	65408336	FLUHBJPAQYMHNA-UHFFFAOYSA-N	339.399	1.469	30	50	EDEA	
CSc1nn(C)c(NC(=O)c2ccc(F)c(C#N)c2)c1C(N)=O	241301073	LQDMPGQZTHJVHL-UHFFFAOYSA-N	333.348	1.504	30	50	EDEA	
N#Cc1ccc(NC(=O)N2CCCO[C@@H](CN3CCCC3)C2)cn1	95497206	JWFCXBLERAVDAZ-INIZCTEOSA-N	329.404	1.672	30	50	EDEA	
Cc1cccc(NC[C@@H]2CCN([C@H](C)C(=O)N(C)CCC#N)C2)n1	230165688	XTUORLSABZLMKQ-CVEARBPZSA-N	329.448	1.884	30	50	EDEA	
CS(=O)(=O)c1cccc([C@@H](NC(=O)[C@@H]2CO2)c2ccccc2)c1	1875373253	WYXWUURZQAQRCE-HOTGVXAUSA-N	331.393	1.695	30	50	EDEA	
C=CCN(C(=O)c1ccccc1-c1nc[nH]n1)[C@H]1CCS(=O)(=O)C1	952960854	ABPLJMZYNFWHGY-LBPRGKRZSA-N	346.412	1.287	30	50	EDEA	
CN(C)S(=O)(=O)C[C@@H](C#N)C1CCN(C(=O)OC(C)(C)C)CC1	1775993760	JZMFJQJZKUEYAI-CYBMUJFWSA-N	345.465	1.665	30	50	EDEA	
CN(CCC(=O)O)S(=O)(=O)c1ccc(C#N)c(Br)c1	262732290	IBGHBQHUFNVHKS-UHFFFAOYSA-N	347.190	1.416	30	50	EDEA	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCC[C@@H](N2CCCC2)CC1	253397721	PXIBTKBHENJYGM-HUUCEWRRSA-N	328.482	1.273	30	50	EDEA	
Cc1cc(=NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)c(C#N)c(C)[nH]1	328608294	AAADEDQNUSPQCY-SCLBCKFNSA-N	338.415	1.357	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NCCc2[nH]nc3c2CCCC3)o1	67955256	ZBKXHESCBRLSRZ-UHFFFAOYSA-N	341.411	1.976	30	50	EDEA	
CNCCN1C(=O)CC[C@H]2CN(c3nc(C)ccc3C#N)CC[C@H]21	72424417	XYGBKGATQGVMSX-JKSUJKDBSA-N	327.432	1.298	30	50	EDEA	
O=C(N[C@@H]1CCCN(C(=O)[C@@H]2CO2)C1)c1ccc(C(F)(F)F)cc1	1875372331	CZJXTIMANBVWBE-OLZOCXBDSA-N	342.317	1.825	30	50	EDEA	
O=C([C@@H]1CO1)N1CCC(O)(Cc2ccc(OC(F)(F)F)cc2)CC1	1875372664	KLJKXYYENLBTHP-ZDUSSCGKSA-N	345.317	1.880	30	50	EDEA	
N#Cc1ccc(N2CCN(C(=O)CN3CCOCC3)CC2)c(Cl)c1	278206663	SNZFPSHJGRJVFX-UHFFFAOYSA-N	348.834	1.192	30	50	EDEA	
N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccc2c(c1)OCO2	4958143	IQCSKMWGUHXKQY-UHFFFAOYSA-N	343.295	1.995	30	50	EDEA	
C=CCN1CC[C@H](N(CCN2CCOCC2)c2ccccc2)C1=O	225627439	PPJQEADWWSRHLT-SFHVURJKSA-N	329.444	1.612	30	50	EDEA	
Cc1nc([C@H](NS(=O)(=O)N(C)C[C@H](C)C#N)c2ccccc2)n[nH]1	225707022	ZROMTMFOQCKWCE-BXUZGUMPSA-N	348.432	1.128	30	50	EDEA	
CN1C(O)=N[C@@H]2CN(C(=O)C/N=C(/O)CCC3CCCC3)CC[C@@H]21	329141590	UJGLRPKRHQAGDS-KGLIPLIRSA-N	336.436	1.742	30	50	EDEA	
CC(C)[C@@H]1OCCC[C@@H]1Nc1ccnc(N2CCO[C@@H](C#N)C2)n1	328647605	UCNNDCHYUGQAJE-DZKIICNBSA-N	331.420	1.821	30	50	EDEA	
CN(C)CCN(CCO)C(=O)c1cccc(-c2ccc(C#N)nc2)c1	426424174	AYCZKGSAIFRSAB-UHFFFAOYSA-N	338.411	1.616	30	50	EDEA	
C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@H]1O	257355202	PKPHZFVECLENRP-IFCNUVJASA-N	344.363	1.029	30	50	EDEA	
COCc1noc(CNC(=O)c2ccc(C#CC(C)(C)O)cc2)n1	952991720	RSAAZQYHJHZQMD-UHFFFAOYSA-N	329.356	1.268	30	50	EDEA	
C=CCNC(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1	12437633	FOYWZFGZISSPBH-UHFFFAOYSA-N	325.328	1.750	30	50	EDEA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)N(CCC#N)C3CCOCC3)n[nH]c21	1857529137	NHCWFPNLVOUEEU-NEPJUHHUSA-N	332.404	1.967	30	50	EDEA	
CC1(C)CO[C@H]1CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1	1875302229	GALXWEMGBJXPEV-HNNXBMFYSA-N	328.416	1.711	30	50	EDEA	
CCN1C(=O)C[C@@H](CNc2cnc(C#N)cn2)[C@@H]1c1nccn1C	1775958981	SKJPAWVABPBLQW-XHDPSFHLSA-N	325.376	1.103	30	50	EDEA	
C#CCCC1(CCNC(=O)CCc2nc(O)c3cnn(C)c3n2)N=N1	2325887454	SZPZRWNINPTNAR-UHFFFAOYSA-N	341.375	1.083	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cc(N(C)CCOC)ccn2)N=N1	2325890978	KAKDSXXBGMJREV-UHFFFAOYSA-N	329.404	1.860	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCCC(=O)O)[C@H]1c1cccc([N+](=O)[O-])c1	4870428	WRNLPRVXVLVNFA-AWEZNQCLSA-N	348.311	1.744	30	50	EDEA	
CN1CCO[C@H](CCNC(=O)c2cccc(C#CC(C)(C)O)c2)C1	67726692	UJNHLMPZQSGGIX-QGZVFWFLSA-N	330.428	1.260	30	50	EDEA	
CN1CCN(C(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)CC1	170004632	GEMJFYHAXRZHGM-UHFFFAOYSA-N	330.237	1.373	30	50	EDEA	
CN(C[C@H]1COc2ccccc2O1)C(=O)C1=CC(=O)CC(C)(C)O1	67688810	YVCJTCGMPQEDIW-ZDUSSCGKSA-N	331.368	1.937	30	50	EDEA	
CCN1CCN(/C(O)=N/[C@H](C)[C@@H]2CCCO2)C[C@@H]1c1nccn1C	328635776	VCOIEHHBWSTAAV-KFWWJZLASA-N	335.452	1.580	30	50	EDEA	
Cc1cc(NC(=O)CN2CCN(c3snc(C)c3C#N)CC2)no1	253415249	QJUCJPWUICKEFQ-UHFFFAOYSA-N	346.416	1.380	30	50	EDEA	
Cc1cc(C#N)nc(NC2CCN(S(=O)(=O)CC(C)C)CC2)n1	253429237	SLXVITRHVWEHCF-UHFFFAOYSA-N	337.449	1.519	30	50	EDEA	
N#Cc1cc(CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)ccn1	610955286	HRBDIBREIYBERU-GOSISDBHSA-N	334.335	1.683	30	50	EDEA	
COCCn1c(S)ncc([S@@+](=O)(O)c2ccccc2)c1=N	334159091	FXHDATPPGYSIPZ-UHFFFAOYSA-O	326.423	1.688	30	50	EDEA	
CCn1ccnc(N2CCC(/N=C(/O)Nc3cccnc3)CC2)c1=O	328621092	AFQCCGAUPZLDML-UHFFFAOYSA-N	342.403	1.653	30	50	EDEA	
C=CCn1ncc2c(O)nc(=NC[C@H](CCO)c3ccccc3)[nH]c21	1875273633	WLSPMYYFMYVGBZ-AWEZNQCLSA-N	339.399	1.718	30	50	EDEA	
O=C1NC(=O)C(=NNc2cc(C(F)(F)F)ccc2Cl)C(=O)N1	6414130	HBNHVAJYXDYVCH-UHFFFAOYSA-N	334.641	1.493	30	50	EDEA	
CC(=O)N(Cc1noc(C)n1)[C@@H]1CCN(C[C@@H](C#N)CCC#N)C1	229922700	YUXSYBFGVYAZDC-HUUCEWRRSA-N	330.392	1.244	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N1CCC[C@@H]1CC(=O)c1cnn(C)c1	279641798	AODNRFSQDYZEER-BFYDXBDKSA-N	331.416	1.965	30	50	EDEA	
Cc1n[nH]c(C)c1NC(=O)CN1CCO[C@H](c2cccc(C#N)c2)C1	374389568	UYZAEDGDVMLHOI-INIZCTEOSA-N	339.399	1.910	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NCCSc2nc[nH]n2)cc1	828154476	WXDGINYAZWSMOD-UHFFFAOYSA-N	330.413	1.449	30	50	EDEA	
COc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1	19854246	BCSQWIMAINSPKX-UHFFFAOYSA-N	338.363	1.980	30	50	EDEA	
CC1(C)OB(c2ccc(Cl)c(CS(N)(=O)=O)c2)OC1(C)C	390732760	YQATZEZEHKIQGI-UHFFFAOYSA-N	331.630	1.428	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2CCC[C@@H](N=c3cncc[nH]3)C2)N=N1	2325891536	NDFBCLMEXSRASJ-LSDHHAIUSA-N	340.431	1.951	30	50	EDEA	
CN(C(=O)c1ccc(C#N)nc1)[C@@H]1CCN(c2ccccc2F)C1=O	115382410	VKUGOXLKIBUWEN-MRXNPFEDSA-N	338.342	1.970	30	50	EDEA	
CCCn1nnc2cc(C(=O)O)cc(B3OC(C)(C)C(C)(C)O3)c21	170008572	ALKXVEPVGNRMDA-UHFFFAOYSA-N	331.181	1.839	30	50	EDEA	
CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2c(c1)nnn2C	170008514	OIRACQGQZUARAE-UHFFFAOYSA-N	331.181	1.444	30	50	EDEA	
CCc1nn(C)cc1/C(O)=N/[C@H]1CCCN(c2nccn(C)c2=O)C1	328624218	CGXXLPVBZKFDDT-LBPRGKRZSA-N	344.419	1.050	30	50	EDEA	
Cn1ccnc(N2CCC(N/C(O)=N/Cc3ccoc3)CC2)c1=O	328631712	KTWGTQDGDMQCDZ-UHFFFAOYSA-N	331.376	1.046	30	50	EDEA	
C[C@H]1CN(/C(O)=N/[C@H](c2cccnc2)C2CC2)C[C@@H](C)S1(=O)=O	329804202	KDISGUABWVNLST-ZOWXZIJZSA-N	337.445	1.954	30	50	EDEA	
CCN1CCN(C(=O)c2ccc(F)c(C#N)c2)C[C@@H]1c1ncc[nH]1	376012452	ZGPKQDTVVOTVIF-OAHLLOKOSA-N	327.363	1.939	30	50	EDEA	
CN(C)C(=O)COC[C@H]1CN(c2ccnc(C#N)c2)CC(C)(C)O1	284909797	HZQPEDYQMBWBKV-OAHLLOKOSA-N	332.404	1.042	30	50	EDEA	
N#CC1(c2ccccc2)CCN(C(=O)NCCCn2ccnn2)CC1	426653069	YXNKJODYPXJIGB-UHFFFAOYSA-N	338.415	1.935	30	50	EDEA	
N#C[C@H](NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1)C1CC1	161790554	IWDZOBZDWJQANY-JKSUJKDBSA-N	347.440	1.648	30	50	EDEA	
N#Cc1ccc(C(=O)N[C@H]2CCN(Cc3cscn3)C[C@@H]2O)cc1	1565511238	FWWIQCYGHJUSNX-HOTGVXAUSA-N	342.424	1.380	30	50	EDEA	
C=CC[C@H]1CCCC[C@H]1NS(=O)(=O)c1cnn(CC(=O)O)c1	656716572	HHHGMVGUPGYLRD-WCQYABFASA-N	327.406	1.381	30	50	EDEA	
N#Cc1ccc(N2CC[C@@H](S(=O)(=O)NC3CC3)C2)cc1Cl	129262630	QTKZCGADQYMHGV-CYBMUJFWSA-N	325.821	1.872	30	50	EDEA	
CO[C@H]1C[C@@H](CNc2ccc(C#N)nn2)N(c2cc(C)ncn2)C1	952890650	XRJBIOSSBOUNDY-KBPBESRZSA-N	325.376	1.153	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC[C@H](n3cc(C(=O)O)nn3)C2)N=N1	952876406	PMNZQWCKIJJMBN-NSHDSACASA-N	330.348	1.105	30	50	EDEA	
COC(=O)[C@@H]1c2cn(C)nc2CN1C(=O)CCc1ccc(C#N)cc1	1775993673	VASSOPQQIUIKPL-KRWDZBQOSA-N	338.367	1.481	30	50	EDEA	
COc1cc(-c2nc3n(c(=O)c2C#N)CCS3)cc(OC)c1OC	4520271	BZJLEFZSZPWRPG-UHFFFAOYSA-N	345.380	1.913	30	50	EDEA	
C=CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CC(=C)C)c(=O)n1C	10336182	RDHXAJQAWXXRDM-LBPRGKRZSA-N	342.403	1.416	30	50	EDEA	
CN(C)/C=N/C(=S)Nc1ccc(I)cn1	4052436	ZUBKVYSISLFWFF-WUXMJOGZSA-N	334.186	1.973	30	50	EDEA	
CCO[C@H]1C[C@H](O)C12CCN(C(=O)CNc1ccc(C#N)cc1)CC2	151335825	YKSWGNHZTUOOEO-IRXDYDNUSA-N	343.427	1.749	30	50	EDEA	
C=CCN(CC(F)(F)F)C(=O)c1nnn(C2CCNCC2)c1C	239619499	BFBFEMPPKYRYQU-UHFFFAOYSA-N	331.342	1.702	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)cn1	339784140	ATTIZEPUPXKTRF-GOEBONIOSA-N	347.371	1.589	30	50	EDEA	
Cc1noc([C@@]23CCN(C)C[C@@H]2CN(Cc2ccncc2C#N)C3)n1	685940694	FSEJMURGIKLDHF-SJLPKXTDSA-N	338.415	1.350	30	50	EDEA	
COC(=O)c1ccsc1N1CC[C@@H](Nc2cnc(C#N)cn2)C1=O	274695648	NOXDFFMMKYGVND-LLVKDONJSA-N	343.368	1.414	30	50	EDEA	
C=CCN1C[C@@H](C(=O)N2CCCN(CCC(F)(F)F)CC2)CC1=O	1772705253	QORITGDFVNSHPO-ZDUSSCGKSA-N	347.381	1.508	30	50	EDEA	
NN=CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1775953664	CQFFZUZVRWHAKV-UHFFFAOYSA-N	335.229	1.905	30	50	EDEA	
O/C(=N/Cc1nccn1CC(F)(F)F)N1CCO[C@@]2(CCOC2)C1	329902526	PMERUVLVDXELLH-ZDUSSCGKSA-N	348.325	1.351	30	50	EDEA	
C=C(CN(C)C)C(=O)Nc1ccccc1C(=O)N1CCC[C@@H](O)C1	952876845	GFNAQEHIXBRKLT-CQSZACIVSA-N	331.416	1.340	30	50	EDEA	
CCn1nc(C)c(CCn2ccc3[nH]c(=O)c(C#N)cc3c2=O)c1C	67446696	RFCFPNUUBICHDF-UHFFFAOYSA-N	337.383	1.637	30	50	EDEA	
Cc1cc2ncc(/C(O)=N/[C@@H]3CCc4nc(C)nn4C3)c(C)n2n1	328770346	ACHJDHJLNMQFAU-GFCCVEGCSA-N	325.376	1.566	30	50	EDEA	
N#Cc1cccc(C2(/N=C(/O)[C@H]3CCCN(S(N)(=O)=O)C3)CC2)c1	328598502	MIRXUXDKOTWLDY-ZDUSSCGKSA-N	348.428	1.419	30	50	EDEA	
CC(C)[C@@H]1C[C@@H](/N=C(/O)c2cccc(CS(N)(=O)=O)c2)CCO1	330646276	ZCHOUKWDZDXEJS-GJZGRUSLSA-N	340.445	1.983	30	50	EDEA	
Cn1nccc1[C@H](O)c1cc2n(n1)CCCN(c1ccc(C#N)cn1)C2	223629920	GUOAPOFGXLIXAY-GOSISDBHSA-N	349.398	1.375	30	50	EDEA	
Cc1cc(C#N)c(O)nc1C(=O)NC[C@@H]1CC[C@H](C(F)(F)F)O1	1364743741	VOFUGNLSQDKWIT-VHSXEESVSA-N	329.278	1.807	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@H]1c1ccccc1F	19867910	HRFUSODSJQONMI-INIZCTEOSA-N	347.390	1.015	30	50	EDEA	
CCNCC1CCN(S(=O)(=O)c2ccc(F)c(C#N)c2)CC1	237052302	KDCJFSCDGKZXAJ-UHFFFAOYSA-N	325.409	1.708	30	50	EDEA	
CC(C)(C(=O)NS(=O)(=O)Cc1ccon1)c1cccc(C#N)c1	225441168	WGAHTNAEQSJHRR-UHFFFAOYSA-N	333.369	1.470	30	50	EDEA	
N#Cc1cc(S(=O)(=O)N2CCN3CCC[C@H]3C2)ccc1Cl	247511957	PWBRWFXPOMZISY-LBPRGKRZSA-N	325.821	1.680	30	50	EDEA	
N#Cc1cnc(NC2CCN(S(N)(=O)=O)CC2)c2sccc12	1364219235	BMLJITYHLVDNCK-UHFFFAOYSA-N	337.430	1.248	30	50	EDEA	
CN1C(=O)C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@@H]1c1cnn(C)c1	372986868	YXDDSRNRYNJNNG-WMLDXEAASA-N	337.383	1.241	30	50	EDEA	
Cc1ccc(OCc2nc(CC(=O)NCC#CCO)cs2)cc1	282857496	HCDWPFBYDJMRAH-UHFFFAOYSA-N	330.409	1.685	30	50	EDEA	
COC[C@H](NC(=O)c1cccc(C#CC(C)(C)O)c1)c1ccnn1C	952991021	YXFGGCFIDCCDJF-INIZCTEOSA-N	341.411	1.660	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1	1506422155	OYZGQLWHNUUKCV-UHFFFAOYSA-N	328.412	1.551	30	50	EDEA	
CN1CCN[C@H](C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1	169745831	KEKALFRAHPUJQM-HNNXBMFYSA-N	330.237	1.072	30	50	EDEA	
CN(CC#N)S(=O)(=O)c1ccc(N2CCC[C@@H](CCO)C2)cc1	952882999	PKLBUSHPABECOL-AWEZNQCLSA-N	337.445	1.429	30	50	EDEA	
CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@H](C)c2ccccn2)CC1	110705768	IFVMZVYCVLPPIO-AEFFLSMTSA-N	343.475	1.767	30	50	EDEA	
Cc1nnc([C@@H]2CN(C(O)=Nc3cnc4c(c3)CCC4)CCO2)o1	328635177	UQGWGDFURGMKRE-AWEZNQCLSA-N	329.360	1.881	30	50	EDEA	
Cn1cnnc1[C@H]1CN(C/C(O)=N/Cc2ccccc2F)CCO1	328625561	DGIJHLAJCZCOJF-CQSZACIVSA-N	333.367	1.484	30	50	EDEA	
C[C@H](C/N=C(/O)c1cccnc1N1CCCCC1)S(N)(=O)=O	330617858	GSVDOSFQMFCJLJ-LLVKDONJSA-N	326.422	1.054	30	50	EDEA	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CC(=O)N[C@](C)(C#N)C1CC1	257365339	NCIUHXBFARGUSH-LZLYRXPVSA-N	332.448	1.270	30	50	EDEA	
CC(C)N1CCO[C@H](CN2CCN(c3ccncc3C#N)CC2)C1	372233097	RPHCXBOMZKCNRK-QGZVFWFLSA-N	329.448	1.184	30	50	EDEA	
N#CC1(NC(=O)[C@H]2CCN(c3cccc(Cl)c3)C2=O)CCOCC1	173774887	XUFXJSWXQYFGLH-CQSZACIVSA-N	347.802	1.882	30	50	EDEA	
C=C(C)COc1ccccc1NC(=O)[C@@H]1CCCN(CC(N)=O)C1	952961699	VKIGNRAQLUXCQG-CQSZACIVSA-N	331.416	1.777	30	50	EDEA	
CN(Cc1ncccn1)[C@H]1CCN(C(=O)C2(C#N)CCCCC2)C1	275907277	IWWFVDPSTQRZHQ-HNNXBMFYSA-N	327.432	1.983	30	50	EDEA	
N#CCC1(O)CN(C(=O)[C@H]2Cc3cc(Br)ccc3O2)C1	193984585	QOWJTMMNYWHPGL-GFCCVEGCSA-N	337.173	1.240	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H]2CCCn3nc(C(=O)O)cc32)N=N1	952876121	APRJOLZNCLBMPL-NSHDSACASA-N	329.360	1.888	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCC[C@]3(CCc4c[nH]c(=N)nc43)C2)cn1	2356159906	VCTMGFYSMKXZEK-SFHVURJKSA-N	334.383	1.276	30	50	EDEA	
CN1CCC[C@]2(CCN(Cc3ccc(C#CCCO)cc3)C2)C1=O	67472898	KZYQJYGWIONIGF-HXUWFJFHSA-N	326.440	1.865	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1	215697897	LBLPDHNJMVFSDI-HNNXBMFYSA-N	343.408	1.716	30	50	EDEA	
Cn1nccc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)N[C@H]1C=CCCC1	328634305	MOAJDOIHMCRZHB-DZKIICNBSA-N	335.427	1.945	30	50	EDEA	
Cc1cnn(CC(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)c1	223103235	IKQIQUHVMMDRSY-IAGOWNOFSA-N	340.383	1.416	30	50	EDEA	
N#Cc1ccc(N2CCN(C(=O)COCc3ccccc3)CC2=O)cc1	82092523	DTTISDMWGNRDHC-UHFFFAOYSA-N	349.390	1.950	30	50	EDEA	
CC#CCN(C)S(=O)(=O)c1cc(OC)c(OC)c(C(=O)O)c1	906994586	DUBJDLGQOYBXBG-UHFFFAOYSA-N	327.358	1.046	30	50	EDEA	
CCOCc1nc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cs1	2325863697	UIFBBXYQMSSHKA-UHFFFAOYSA-N	348.413	1.575	30	50	EDEA	
C=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(CC(=C)C)c(=O)n1C	10336176	RDHXAJQAWXXRDM-GFCCVEGCSA-N	342.403	1.416	30	50	EDEA	
COc1cc(C#N)c(NC(=O)CN(C)CC(OC)OC)cc1OC	4689195	FMKGZOWXCGBOHW-UHFFFAOYSA-N	337.376	1.065	30	50	EDEA	
Cn1cc(C/C(O)=N/C[C@@H]2C[C@H](F)CN2Cc2nccs2)cn1	328627064	FTVBIZFBNPCUJA-STQMWFEESA-N	337.424	1.988	30	50	EDEA	
COC(=O)c1cn([C@@H]2CCCN(c3nnc(C)c(C)c3C#N)C2)nn1	253417890	VIEIOCYNBTZCEF-GFCCVEGCSA-N	341.375	1.185	30	50	EDEA	
CO[C@H]1C[C@@H](C(N)=O)N(Cc2ccc(C#N)cc2Br)C1	284538634	FWXGVMQZOYWGRB-AAEUAGOBSA-N	338.205	1.395	30	50	EDEA	
C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1CCN1CCCC1=O	426378300	YDPFYYSDLMZJKZ-CQSZACIVSA-N	326.400	1.218	30	50	EDEA	
C=CCN1CC[C@@]2(CCC1=O)CN(Cc1nccs1)CCN2C	91645331	OGAYTWIBEIUVIL-KRWDZBQOSA-N	334.489	1.828	30	50	EDEA	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	239119611	IXORZMNAPKEEDV-NMRHAJTRSA-N	346.379	1.027	30	50	EDEA	biogenic
C[C@@H](C(=O)Nc1[nH]cnc1C#N)N(c1ccccc1)S(C)(=O)=O	1182093529	VHLSVTFSUFMOCG-JTQLQIEISA-N	333.373	1.075	30	50	EDEA	
Cc1nc(CN2C[C@@H](F)C[C@H]2CNc2nccnc2C#N)oc1C	886044879	LUUWKWFTZFXBQJ-STQMWFEESA-N	330.367	1.978	30	50	EDEA	
C=CCN(Cc1ccc(C)s1)C(=O)CNC(=O)c1nonc1C	55271997	PEAKUXIUPNTSPN-UHFFFAOYSA-N	334.401	1.693	30	50	EDEA	
COC(C)(C)CCS(=O)(=O)/N=C(/O)c1cnn2c1CCCC2	328595702	BJPZVFYHYVLCGW-UHFFFAOYSA-N	329.422	1.669	30	50	EDEA	
COCCN1CCC[C@]2(CCN(c3ccnc(OC)c3C#N)C2)C1=O	91636721	AUKJKDFQKNXUBA-GOSISDBHSA-N	344.415	1.427	30	50	EDEA	
N#Cc1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)cn1	91381086	SLLFFKUAHIXBEU-DOTOQJQBSA-N	338.411	1.816	30	50	EDEA	
CC#CC(=O)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1	15074483	BRCJUHWOPYEMLJ-SFHVURJKSA-N	329.419	1.962	30	50	EDEA	
COc1ncc(C)cc1N=C(O)N1CCO[C@@H](c2nncn2C)C1	328642841	YNSFWEHWQBFKQO-GFCCVEGCSA-N	332.364	1.146	30	50	EDEA	
Cc1cn2c(n1)CC[C@H](NS(=O)(=O)c1cnc(C)c(C#N)c1)C2	253432419	KGYLMCSGPBHHTA-ZDUSSCGKSA-N	331.401	1.060	30	50	EDEA	
N#Cc1ccc(CN2CCC(C[C@H]3OCC[C@H]3C(N)=O)CC2)nc1	952889813	HAPGJNUUQZVCCK-IAGOWNOFSA-N	328.416	1.446	30	50	EDEA	
C[C@H]1C[C@@H]1C(=O)NC[C@@H]1COCCN(C(=O)c2csc(C#N)c2)C1	1875406670	JOTSIAZCMJEZNJ-HUBLWGQQSA-N	347.440	1.481	30	50	EDEA	
C[C@@]1(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3c2ccc(C#N)nn2)CCCO1	1875406081	WPWMXSUIXZGVRT-KRXQYRFLSA-N	341.415	1.533	30	50	EDEA	
Cn1cc(CN[C@H]2C[C@@H](O)[C@@H]2n2cccn2)c(-c2ccc(C#N)cc2)n1	888076234	LIUKYPPJBXIQPZ-YQVWRLOYSA-N	348.410	1.619	30	50	EDEA	
Cn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	3571163	GQBBUUAUOMINSN-UHFFFAOYSA-N	334.430	1.753	30	50	EDEA	
Cc1conc1N/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1ccnn1C	328647288	TWURDSUPIDLCJC-AAEUAGOBSA-N	336.371	1.655	30	50	EDEA	
NC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc(C#CCO)cs1	215775491	JBSDNSDEEPRNMT-KRWDZBQOSA-N	326.421	1.504	30	50	EDEA	
Cn1c(Cn2ccnc2)nnc1[C@H]1CCCN(c2cccc(C#N)n2)C1	95365769	OYWXYNSTALFRAY-AWEZNQCLSA-N	348.414	1.711	30	50	EDEA	
COc1ncc(NC(=O)C(C)(C)NC(=O)C(F)(F)F)cc1C#N	685944945	KJBOJVQPLSLDQK-UHFFFAOYSA-N	330.266	1.357	30	50	EDEA	
CCc1nc([C@@H](C)N(C)C[C@@H](C)NC(=O)c2cc(C#N)c[nH]2)n[nH]1	1445690409	RSOCTSNRFTZISA-GHMZBOCLSA-N	329.408	1.378	30	50	EDEA	
Cc1cc(NC(=O)c2ccc(Br)cn2)nn1CCC#N	348825249	GRVSZELFAYWDMG-UHFFFAOYSA-N	334.177	2.515	30	50	EDEA	
C=CCNC(=N)NCCNC(=O)c1ccc(Br)cc1	849010915	VIZXNZBXWISYRH-UHFFFAOYSA-N	325.210	1.479	30	50	EDEA	
CO[C@@H]1CN(Cc2cn3ccccc3c2C#N)C[C@H]1c1cn(C)nn1	886074580	USAIMNQLGSLRPT-MAUKXSAKSA-N	336.399	1.554	30	50	EDEA	
C=CCCc1ccccc1S(=O)(=O)NCCC[C@H](N)C(=O)O	2325873501	JCCMTPBLCCJLND-ZDUSSCGKSA-N	326.418	1.276	30	50	EDEA	
C[C@H]1CCCN(C(=O)CCN2CCN(c3ncccc3C#N)CC2)C1	65461759	DOVUZPXJJBNEMG-INIZCTEOSA-N	341.459	1.724	30	50	EDEA	
COc1nc2ccn(CCNC(=O)c3cccnc3)c(=O)c2cc1C#N	67513551	KXKASZHGTRIKNU-UHFFFAOYSA-N	349.350	1.102	30	50	EDEA	
COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2cnc[nH]2)c1	4626059	UQMOXDGZRXGLEF-INIZCTEOSA-N	341.367	1.945	30	50	EDEA	biogenic,in-vitro
COc1ccc(S(=O)(=O)N/N=C(/C)c2ccncc2)c(OC)c1	15934438	JMRUKRZGOCBPFA-BOPFTXTBSA-N	335.385	1.801	30	50	EDEA	
N#Cc1ccc(F)cc1CN1CCC([C@H]2OCC[C@@H]2C(N)=O)CC1	285434402	IIAMEEFDJQJSNG-DLBZAZTESA-N	331.391	1.800	30	50	EDEA	
Cc1ccnn1CC(=O)N1CC(=O)N(c2ccc(C#N)cc2)C[C@H]1C	82156240	MZRQAIFGVOPFAG-CQSZACIVSA-N	337.383	1.327	30	50	EDEA	
Cc1ccc(NN=C(C(=O)N2CCN(C)CC2)C(N)=S)cc1C	254490897	ISDGFPPRFAMTPW-UHFFFAOYSA-N	333.461	1.131	30	50	EDEA	
CC[C@@H]1OCCC[C@H]1C(=O)N1CCN(c2ccc(C#N)cn2)CC1	277187622	HPYTYAUJTABCJS-CVEARBPZSA-N	328.416	1.807	30	50	EDEA	
C#CCOc1ccccc1NC(=O)N1C[C@H](C)[C@H](N2CCOCC2)C1	188122662	VNYFSVYXTRCQTF-DOTOQJQBSA-N	343.427	1.883	30	50	EDEA	
N#Cc1cc(C(=O)N[C@H]2CCOC[C@H]2Nc2ccncn2)ccc1F	952888745	ONRKLACBHNYIHE-LSDHHAIUSA-N	341.346	1.487	30	50	EDEA	
N#CCc1ccccc1CC(=O)N[C@@H]1C[C@@H](Cn2ccnc2)C[C@H]1O	1875403050	OXRHMKBFGBUMAF-ZTFGCOKTSA-N	338.411	1.448	30	50	EDEA	
O/C(=N/CCC1(O)CCOCC1)N1CCN(CC(F)(F)F)CC1	329378156	OVRSPKRCYUOGSK-UHFFFAOYSA-N	339.358	1.012	30	50	EDEA	
COC(=O)c1cc(C#N)c(N2CCC(CNC(C)=O)CC2)nc1C	77287174	LZPZNYOFJHYTQF-UHFFFAOYSA-N	330.388	1.401	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1	245226676	IAYDKOSTOQHWAU-OSLXHZNNSA-N	337.335	1.982	30	50	EDEA	
C=C(C)CN(C)S(=O)(=O)c1cnc(C(F)(F)F)c(C(=O)O)c1	888097607	UKGLRTLSQYHBPS-UHFFFAOYSA-N	338.307	1.995	30	50	EDEA	
CCO[C@H]1C[C@@H](NC(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)C1	459515598	DPQVDWOKCJAFRT-JOCQHMNTSA-N	343.362	2.572	30	50	EDEA	
NC(=O)c1noc([C@@H]2CCCN2CCC/N=C(/O)C2CCCC2)n1	328630545	JMMXUFKLAQPVSB-LBPRGKRZSA-N	335.408	1.842	30	50	EDEA	
COc1cccc(F)c1N=C(O)N1CCN(C[C@H](C)O)C[C@@H]1C	330583200	VDBDTYIZRFJKKW-RYUDHWBXSA-N	325.384	1.767	30	50	EDEA	
Cc1nsc(N2CCN(C(=O)CCc3cnccn3)CC2)c1C#N	290354158	LMVVNYHMWUFQCU-UHFFFAOYSA-N	342.428	1.395	30	50	EDEA	
C=C(C)C[C@@H](NC(=O)C1CCN(C(=O)N2CCCC2)CC1)C(=O)O	630317475	QFPJSAHEUQKEJB-CQSZACIVSA-N	337.420	1.450	30	50	EDEA	
N#Cc1cc2n(n1)CCCN([C@@H]1CCC(=O)N(CC3CC3)CC1)C2	1506415642	AEXVLTQUUBGLCV-MRXNPFEDSA-N	327.432	1.752	30	50	EDEA	
C=CCc1cc(C(=O)N2C[C@@H]3COCC[C@]3(C(=O)O)C2)ccc1OC	1772708651	DUJVVSPBIQCHPA-BEFAXECRSA-N	345.395	1.987	30	50	EDEA	
Cc1nnc([C@H]2COCCN2C(=O)[C@@H](C)Oc2cccc(C#N)c2)o1	328611143	KOLTVBHLIMTUMU-IAQYHMDHSA-N	342.355	1.617	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)C(O)=Nc1ccccn1	328622584	BIZBIPGEZHQUKG-GJZGRUSLSA-N	344.394	1.962	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC[C@H](c3cc(O)nc(O)n3)C2)N=N1	2325894756	MQJPEJAGZTUVAD-NSHDSACASA-N	329.360	1.559	30	50	EDEA	
COCCN(Cc1ccc(C#N)cc1)C(=O)c1cc2n(n1)CCCO2	345767695	GZLLWFFTQNUBOF-UHFFFAOYSA-N	340.383	1.826	30	50	EDEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1O	105209368	JYEFOZOXRGFOIL-AJDWZLQPSA-N	338.363	1.932	30	50	EDEA	
C#CCOCCC(=O)N1CCOC[C@@H]1c1nc(-c2cccs2)no1	374243449	HYNKQJJGKYAOLO-GFCCVEGCSA-N	347.396	1.738	30	50	EDEA	
C[C@@H]1c2cccn2CCN1/C(O)=N/C[C@H]1CCCCS1(=O)=O	329752747	JRDQNKROYJXWDZ-CHWSQXEVSA-N	325.434	1.746	30	50	EDEA	
Cn1cc(N2CC[C@@H](NC(=O)c3cc(C#N)ccc3Cl)C2)cn1	375763905	OLZPHMNEJJENSO-GFCCVEGCSA-N	329.791	1.954	30	50	EDEA	
CNS(=O)(=O)[C@@H]1CCN(c2ccc(C#N)c(C(F)(F)F)c2)C1	128819942	WYOWTNZCSARFOT-LLVKDONJSA-N	333.335	1.705	30	50	EDEA	
O=C(N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O)[C@H]1CO1	1875382687	MBQNFMJVZBNFAR-WDEREUQCSA-N	330.262	1.206	30	50	EDEA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1CNC(=O)c1ccc(C#N)[nH]1	886081936	IXUHQCKOIOYOHV-WBMJQRKESA-N	327.388	1.744	30	50	EDEA	
CC(=O)NCc1cc(O[C@H]2CCN(CC3(C#N)CCC3)C2)ccn1	886088417	GPKHBWINPDCMCL-KRWDZBQOSA-N	328.416	1.865	30	50	EDEA	
C=C(F)C1(CC(=O)NC[C@@H]2OCO[C@H]2C(=O)NC2CC2)CCC1	2325766631	KIVQZBLCPHOGQD-GXTWGEPZSA-N	326.368	1.166	30	50	EDEA	
O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCNCC1	100027624	WOCWRBCGPWPIKN-UHFFFAOYSA-N	327.428	1.081	30	50	EDEA	
CN1CC[C@@H](CN/C(O)=N/CCn2cccn2)[C@@H]1c1cccnc1	328627375	MTAQSEIKNFUPRO-HOTGVXAUSA-N	328.420	1.475	30	50	EDEA	
Cn1nncc1S(=O)(=O)N1CCC[C@@H](C/N=C(/O)C(C)(C)C)C1	330082270	QATOJDISTWCHCM-NSHDSACASA-N	343.453	1.218	30	50	EDEA	
N#Cc1cc2n(n1)CCCN(C(=O)NC[C@H]1CC[C@H](CO)CC1)C2	584887271	POSYUPBRNNHUOB-HDJSIYSDSA-N	331.420	1.469	30	50	EDEA	
C=C(C)CN(CC)Cc1ccc(C(=O)NC[C@@H]2CCCO2)c(=O)[nH]1	14988774	MCRDZPDTUDFEKI-HNNXBMFYSA-N	333.432	1.682	30	50	EDEA	
Cn1cc([C@@H]2CN(CC(=O)N(CCC#N)CCC#N)CC2(C)C)cn1	408518838	DQLXYAROKOIHRB-INIZCTEOSA-N	342.447	1.501	30	50	EDEA	
COc1cc(/C=N\Nc2cc(N(C)C)nc(N(C)C)n2)ccc1O	32606392	BXTQKVIANXSVHF-YVLHZVERSA-N	330.392	1.769	30	50	EDEA	
Cc1nccc(N=C(O)N[C@@H](c2nc(C)no2)C2CCOCC2)n1	328636130	VKGGCBNUABJIGI-CYBMUJFWSA-N	332.364	1.779	30	50	EDEA	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(Cl)c(C)c2)CC1	128775156	STKNJZJVAXJXGR-UHFFFAOYSA-N	347.846	1.546	30	50	EDEA	
CN(CC(=O)O)C[C@H]1CN(c2nc3c(cc2C#N)CCCC3)CCO1	262166829	UISCXTVPLHJHRA-HNNXBMFYSA-N	344.415	1.054	30	50	EDEA	
CN(C)C(=O)COC[C@@H]1CN(c2cc(C#N)ccn2)CC(C)(C)O1	285143243	SSZHNBJXVSGDHC-AWEZNQCLSA-N	332.404	1.042	30	50	EDEA	
CCn1nc2c(c1C(=O)N1CCN(CC#N)CC1)C[C@@H](C)O[C@H]2C	1857528304	WACMPTDQYBSNOX-OLZOCXBDSA-N	331.420	1.207	30	50	EDEA	
CC(C)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(N)(=O)=O	1857786649	QALSSIJRKIAWSN-UHFFFAOYSA-N	341.238	1.420	30	50	EDEA	
Cc1nc(NC[C@@H]2OCCN(C)[C@H]2c2cncn2C)ccc1C#N	1775959193	KWPQJELBALSIIK-RDJZCZTQSA-N	326.404	1.479	30	50	EDEA	
C[C@H](Oc1ccc(I)cc1)C(=O)NCC#N	225605277	GVFLYOKEQNSNDS-QMMMGPOBSA-N	330.125	1.698	30	50	EDEA	
C#Cc1cncc(C(=O)N(C)[C@H](C)c2cccc(S(N)(=O)=O)c2)c1	253417580	BCBNUGUOSCDTIV-GFCCVEGCSA-N	343.408	1.544	30	50	EDEA	
Cc1oc(C#N)cc1C(=O)N1CCN(C)[C@@H](c2nc(C3CC3)no2)C1	284557662	FTKYOMMNQWVSRA-CQSZACIVSA-N	341.371	1.849	30	50	EDEA	
CN(C)C(=O)COC[C@@H]1CN(c2ccc(C#N)cc2)CC(C)(C)O1	284899799	HOFWFYZIXFMCFA-INIZCTEOSA-N	331.416	1.647	30	50	EDEA	
CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(C(=O)CCc2ccc(C#N)cc2)C1	345460509	AVLADIXKVALAQZ-CVEARBPZSA-N	339.399	1.906	30	50	EDEA	
N#Cc1cnn2c(O)cc(CN3CCC[C@@H]3[C@@H]3CCCCO3)nc12	2325771830	TVUCHBRNIYBPRS-CABCVRRESA-N	327.388	1.840	30	50	EDEA	
Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)c2ncccc2C#N)no1	349038300	ORHFPUAXSCOBAE-KBPBESRZSA-N	330.367	1.694	30	50	EDEA	
C1C[C@@H]2[C@H]3[C@H]1O[C@@H]1O[C@]14[C@@H]1[C@@H]5[C@H]([C@H]34)[C@@H]2[C@@]23O[C@H]2O[C@@H]2CC[C@@H]1[C@H]2[C@@H]53	254478788	DANHJNLSSSRGNT-FRLACMERSA-N	326.392	1.778	30	50	EDEA	
C=CCOc1ccc(Oc2nc(N(C)C)nc(N3CCCC3)n2)nn1	5016906	NKLUJKCWAUCUNT-UHFFFAOYSA-N	343.391	1.685	30	50	EDEA	
CCN1C(=O)C[C@@H](CNc2nccnc2C#N)[C@@H]1c1nccn1C	1775958918	CETHMJGAQIPZSV-SMDDNHRTSA-N	325.376	1.103	30	50	EDEA	
C=CCn1ncc(CN2CCC3(CC2)CN(C)CCCN3C)c1C	215424557	IEDKGUMRKZFVFW-UHFFFAOYSA-N	331.508	1.979	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(/C(O)=N/C[C@H]2CCCS2)CCO1	328632763	SDDCSJNJEHOTAF-NEPJUHHUSA-N	325.438	1.481	30	50	EDEA	
CNS(=O)(=O)c1cccc(N=C(O)N[C@@H]2CC[C@H](OC)C2)c1	331021685	YNYPNKXVUNDGRJ-NEPJUHHUSA-N	327.406	1.297	30	50	EDEA	
N#C[C@H]1CN(C(=O)c2ccc(Cn3ccnc3)cc2)CCN1C1CC1	370997765	HOVZBUKMQGTNEJ-SFHVURJKSA-N	335.411	1.744	30	50	EDEA	
Cn1ncnc1CCNC(=O)N1CCC(C#N)(c2ccccc2)CC1	426429049	PXFKUEPPRLDJKJ-UHFFFAOYSA-N	338.415	1.625	30	50	EDEA	
C=CCNC(=O)CNC(=O)NCc1ccc(F)cc1Br	180664727	QUYBZFOIQMBBRR-UHFFFAOYSA-N	344.184	1.690	30	50	EDEA	
C#CCN(CC)CCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1	408525518	QLZMEWRMDDQHIG-KRWDZBQOSA-N	346.452	1.676	30	50	EDEA	
CCNC(=NC[C@@H](c1ccc(OC)cc1)N1CCOCC1)NCC	170610530	GBZIHUSTSOXTLK-KRWDZBQOSA-N	334.464	1.644	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(CCOc2ccccc2C#N)CCO1	328625490	DEWPLILMZPSFNR-INIZCTEOSA-N	327.388	1.622	30	50	EDEA	
C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1	8074920	FOLIITYLFLGGHT-ZDUSSCGKSA-N	338.429	1.398	30	50	EDEA	
Cc1cnn(C[C@@H]2CCCN2C[C@@H](O)COc2ccc(C#N)cc2)c1	229490895	AYZRIJATKSOIAG-ZWKOTPCHSA-N	340.427	1.968	30	50	EDEA	
N#Cc1ccc(CN2CC[C@@H](NC(=O)N3CCCCO3)C2=O)cc1	282683480	AFBBYXXNWBJLCQ-OAHLLOKOSA-N	328.372	1.396	30	50	EDEA	
N#Cc1ccc(Br)c(CN2C[C@H](F)C[C@H]2C(N)=O)c1	285621400	ZANWFZYUYYBHFL-PWSUYJOCSA-N	326.169	1.718	30	50	EDEA	
COc1ccc([C@@H](NC(=O)C2(C#N)CCOCC2)[C@H]2C[C@H](O)C2)cn1	220230242	RXZKJFMXHSEEAE-IJEWVQPXSA-N	345.399	1.339	30	50	EDEA	
COCCN1C[C@H](C2CC2)[C@@H](NC(=O)c2cc(C#N)c(O)nc2C)C1	92077365	ZXBJLXAZTJAUJA-CVEARBPZSA-N	344.415	1.054	30	50	EDEA	
Cn1c(O)nnc1[C@H]1[C@@H](C2CC2)CCN1c1ncc(C#N)cc1F	1875399588	DOGGQYGZOJRDOX-DGCLKSJQSA-N	328.351	1.904	30	50	EDEA	
COc1ccc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)c(F)c1	2325863248	BKMCRRNHGSFTIG-UHFFFAOYSA-N	331.332	1.729	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc3c(c2)C(=O)NCCO3)N=N1	2325891412	FDPPTLJCVQVIDV-UHFFFAOYSA-N	326.356	1.504	30	50	EDEA	
N#CC1(C(=O)N[C@@H]2COCC[C@@H]2Oc2cccc(F)c2)CCOCC1	220321956	IINWNFXAJLWJHM-CVEARBPZSA-N	348.374	1.799	30	50	EDEA	
O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c1	32578342	GDLNSRIVSXSFOV-NVNXTCNLSA-N	349.324	1.636	30	50	EDEA	
Cn1ccnc1[C@H](O)C1CCN(Cc2cc(C#CCO)cs2)CC1	828644657	SYDAJOVVESTVRV-QGZVFWFLSA-N	345.468	1.771	30	50	EDEA	
Cn1ccnc(N2CCC[C@@H](NC(=O)c3ccc(C#N)cc3)C2)c1=O	275866680	XWCIYVAVOMYRST-OAHLLOKOSA-N	337.383	1.051	30	50	EDEA	
CN1CCC[C@H](C(=O)N2CCCN(c3cccc(C#N)n3)CC2)C1	1772816275	LWNXFGLCEDPCOK-HNNXBMFYSA-N	327.432	1.334	30	50	EDEA	
N#Cc1cccc(C(=O)N2CCCN(C(=O)[C@H]3CCOC3)CC2)c1	1772708509	INWVZUXAJGJCQO-INIZCTEOSA-N	327.384	1.269	30	50	EDEA	
N/C(=N\c1nc(=O)c2c([nH]1)CCCC2)Nc1ccc2c(c1)OCCO2	2222618	ZGEFGUPKTLIYST-UHFFFAOYSA-N	341.371	1.478	30	50	EDEA	
C=CCc1cccc2cc(C(=O)NCCN3CCOCC3)c(=O)oc12	19618871	IGUQIUOCNPOHJC-UHFFFAOYSA-N	342.395	1.584	30	50	EDEA	
N#Cc1cn(CC(=O)N2CCOC[C@@H]2C2CC2)c2ccccc2c1=O	371370764	YDINIEWEBMULIC-QGZVFWFLSA-N	337.379	1.511	30	50	EDEA	
Cc1nnc([C@@]23COC[C@@H]2CN(c2ccc(Cl)c(C#N)n2)C3)o1	952847982	CSDXMFNJNGNBMC-BONVTDFDSA-N	331.763	1.703	30	50	EDEA	
C=C(CNC(=O)N1CCO[C@@H](CS(C)(=O)=O)C1)c1ccccc1	894847788	HBWBSHQFAQNFKW-OAHLLOKOSA-N	338.429	1.155	30	50	EDEA	
N#Cc1cc(C(=O)N[C@@H]2CCN(C3CCOCC3)C2=O)ccc1F	375173901	LLXCUZPJVMSKEH-OAHLLOKOSA-N	331.347	1.207	30	50	EDEA	
Cc1nc(N2CCN(CC(C)C)C(=O)[C@H]2C)c(C#N)cc1C(=O)O	1529106415	OKBUAXUUFWPUAT-GFCCVEGCSA-N	330.388	1.653	30	50	EDEA	
C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)c1ccccn1)C2	14541393	LPXJACWYSDHUNO-UHFFFAOYSA-N	340.383	1.839	30	50	EDEA	
Cc1nnc(N2C[C@H](C(=O)NCc3ccc(C#N)cc3)CC2=O)s1	1857723202	WQFSEWIIXCVMBX-CYBMUJFWSA-N	341.396	1.388	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCn3c(nnc3C3CC3)C2)cc1F	330183388	HWBZBXCBPUMKNZ-UHFFFAOYSA-N	347.375	1.371	30	50	EDEA	
N#Cc1ccc(CNC(=O)N2CCN(Cc3ccccn3)CC2)cc1	159118117	MFHCXUODEOCFKR-UHFFFAOYSA-N	335.411	1.981	30	50	EDEA	
N#Cc1ccc(N2CCN(S(=O)(=O)C3[C@H]4CCCC[C@H]34)CC2)nc1	1875289663	HVTDPBCJUPSBIL-GJZGRUSLSA-N	346.456	1.594	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc3nc(C)c(=O)n(C)c3c2)N=N1	2325891589	PKQCWRFRLKXAJT-UHFFFAOYSA-N	337.383	1.937	30	50	EDEA	
CS(=O)(=O)CCC(=O)Nc1cccc(OC(F)(F)F)c1C#N	411110718	IHYNWAQADRDYEP-UHFFFAOYSA-N	336.291	1.830	30	50	EDEA	
Cn1c(CO)nnc1CC1CCN(Cc2ccc(C#N)cc2)CC1	82120875	YKOFMHQHGUPGDQ-UHFFFAOYSA-N	325.416	1.634	30	50	EDEA	
N#Cc1ccccc1OCC(=O)N1CCOC[C@@H]1[C@H]1CCC[C@@H]1O	286566979	ZWRDEYFWBFYUKX-OAGGEKHMSA-N	330.384	1.325	30	50	EDEA	
COc1ccccc1CCNC(=O)N1CCCn2nc(C#N)cc2C1	426411572	VKMJMZCGZCEZMO-UHFFFAOYSA-N	339.399	1.921	30	50	EDEA	
COc1ccc([C@@H]2[C@@H](C)[C@@]3(N)NC(=O)[C@@](C#N)([C@H]3C)C2(C#N)C#N)cc1	245236798	WACMRRYCGGTTAP-BILXCQHZSA-N	349.394	1.393	30	50	EDEA	
C=C(C)CN1CCC(NC(=O)N2CC[C@](O)(c3nc(C)no3)C2)CC1	277360857	DUWIASOHPWRRMC-QGZVFWFLSA-N	349.435	1.021	30	50	EDEA	
C#CCN(C)S(=O)(=O)c1ccc(NC(C)=O)c(Br)c1	192945825	LNIWDPHRCWXOPX-UHFFFAOYSA-N	345.218	1.661	30	50	EDEA	
Cc1cc(=O)[nH]cc1C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1	130156898	XSTMKXQKSPXAJV-MRXNPFEDSA-N	336.395	1.534	30	50	EDEA	
N#CC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)O)c(F)c2)C1	871980681	NJBAOSXMZKXBAX-JTQLQIEISA-N	326.349	1.838	30	50	EDEA	
Cc1cc([C@@H](C#N)C(=O)C[C@]2(C(F)(F)F)CNC(=O)C2)nc(C)n1	1875307915	WFQZNVLKVIKTIP-QMTHXVAHSA-N	340.305	1.728	30	50	EDEA	
CC1(C)OB(c2cc(N)cc(C(=O)N3CCOCC3)c2)OC1(C)C	1772799667	AJHKQTLXAGVABY-UHFFFAOYSA-N	332.209	1.040	30	50	EDEA	
NS(=O)(=O)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1	100312200	MRTHTNLWYIMWGC-UHFFFAOYSA-N	328.349	1.709	30	50	EDEA	
N#Cc1ccc(NCC(=O)N2C[C@@H](O)C[C@H]2c2ccc(F)cc2)nc1	348264632	ODVRPKXRXBBWTN-HOTGVXAUSA-N	340.358	1.839	30	50	EDEA	
Cn1cc(CN2CCC[C@@]3(CCC(=O)N(CCO)C3)C2)cc1C#N	77438624	SOLMRPAOZKHQBP-GOSISDBHSA-N	330.432	1.094	30	50	EDEA	
O=S(=O)(c1ccccc1)N1CCC[C@H]1/C(O)=N/CCn1cccn1	328591049	UOFFWFVVTFPREW-HNNXBMFYSA-N	348.428	1.693	30	50	EDEA	
Cc1ccc(S(=O)(=O)/N=C(\O)N[C@H](CC(C)C)C(=O)O)cc1	71767337	PRQSZOZCDQPXGO-GFCCVEGCSA-N	328.390	1.687	30	50	EDEA	
O=C(CC1=C(c2ccccc2)CCC1=O)N[C@@H]1CN[C@H](C(=O)O)C1	426573005	DOKHVYGEUBTTFH-WFASDCNBSA-N	328.368	1.125	30	50	EDEA	
COc1cc(C(=O)O/N=C(\N)c2cccnc2)cc(OC)c1OC	18161697	SACUTNDTCWZDTF-UHFFFAOYSA-N	331.328	1.585	30	50	EDEA	
Cc1nc2cncc(N3CCN(Cc4cc(C#N)cs4)CC3)n2n1	328635087	NDXJLBSACNJYJM-UHFFFAOYSA-N	339.428	1.688	30	50	EDEA	
Cc1noc([C@H]2CC(=O)N(C3CN(c4ccc(C#N)c(C)n4)C3)C2)n1	864307985	JNXHGHFUQURFKU-ZDUSSCGKSA-N	338.371	1.158	30	50	EDEA	
C=C[C@](C)(O)C(=O)N1CC(C)(c2nnc(-c3ccccc3F)o2)C1	952891596	GYBWEYASUQZAQD-KRWDZBQOSA-N	331.347	1.913	30	50	EDEA	
CCc1noc([C@@]2(O)CCN(c3ncc(Cl)c(C)c3C#N)C2)n1	370124581	WJZRNLDQVFNXCP-OAHLLOKOSA-N	333.779	1.958	30	50	EDEA	
C=CCNC(=O)CNC(=O)Nc1cc(Br)ccc1OC	182196972	QCRWCWPVFJSMFE-UHFFFAOYSA-N	342.193	1.881	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NC[C@H](O)c2cccc(O)c2)o1	952862281	OEVOHTFXUZCDHL-HNNXBMFYSA-N	329.352	1.571	30	50	EDEA	
C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	12437358	SVPUHHBBJGNJIC-UHFFFAOYSA-N	325.372	1.080	30	50	EDEA	
C=CCNC(=O)c1ccc(OC)c(S(=O)(=O)N(CC)CC)c1	13581317	KKCMYHLVDUHAJV-UHFFFAOYSA-N	326.418	1.642	30	50	EDEA	
N#Cc1ccccc1N1CCN(C(=O)NC[C@@H]2[C@@H]3CCOC[C@H]32)CC1	1875313115	XCVOIYXXURVYDN-GVDBMIGSSA-N	340.427	1.672	30	50	EDEA	
Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@@]2(CCc3c[nH]nc32)C1	2356157040	BOWAQQDKXLBPKD-GOSISDBHSA-N	337.383	1.811	30	50	EDEA	
C=CC1CCN(S(=O)(=O)c2cnn(C3CCOCC3)c2)CC1	133142020	HRDJDYIIMXUJFG-UHFFFAOYSA-N	325.434	1.821	30	50	EDEA	
CN1C(=O)CCc2cc(C(=O)[C@H](C#N)C(=O)Nc3ccccn3)ccc21	137220562	MRBCTBPVYDNWPN-AWEZNQCLSA-N	348.362	1.952	30	50	EDEA	
CN(Cc1ncccn1)[C@@H]1CCN(C(=O)c2sccc2C#N)C1	328639496	PPAXFFJFUCAONY-CYBMUJFWSA-N	327.413	1.756	30	50	EDEA	
CCN(CCC#N)C(=O)CN1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F	121306473	RPIXQGWZJJZEKV-XJKSGUPXSA-N	337.370	1.835	30	50	EDEA	
C[C@@H]1[C@H](N2CCCC2)CCN1/C(O)=N/CC1([S@](C)=O)CCC1	329533004	XQMLWVIOZOUZPB-SOHPYSCWSA-N	327.494	1.760	30	50	EDEA	
CC(C)[C@@H]1C[C@@H](N2CCCC2)CN1S(=O)(=O)N(C)CCC#N	1365006200	RXFFJLHEXILJKN-CABCVRRESA-N	328.482	1.271	30	50	EDEA	
COC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2C#N)CC(C)(C)O1	285255468	YFOMJKJWMXCJMZ-CYBMUJFWSA-N	342.392	1.512	30	50	EDEA	
C#CCn1cc(CNC(=O)[C@@H](C)Oc2cccc(C(C)=O)c2)cn1	408515040	RAHJYVFAYMGTMO-CQSZACIVSA-N	325.368	1.803	30	50	EDEA	
C[C@@H](c1cccc(C#N)c1)N1CCN(C(=O)CN2CCCC2)CC1	187674886	QURLOASVSBNDSK-INIZCTEOSA-N	326.444	1.859	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n([C@@H](C)CC)c(C)c(C)n23)n(C)c1=O	10233705	ZOPQMHHIVIULIE-JTQLQIEISA-N	329.404	1.923	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@H]2c2ncnn2-c2ccccc2)c1	375082278	XLAZDQUZNKZBNT-MRXNPFEDSA-N	348.366	1.681	30	50	EDEA	
N#Cc1ccncc1N1CCC[C@@](O)(Cc2nc(C3CC3)no2)C1	818147117	VNDYZCRQQMDYEI-QGZVFWFLSA-N	325.372	1.788	30	50	EDEA	
Cc1noc(C[C@]2(O)CCCN(c3ccc(Cl)c(C#N)n3)C2)n1	886027176	MNWPYNKCYQGPNS-OAHLLOKOSA-N	333.779	1.872	30	50	EDEA	
CCCNS(=O)(=O)c1cc(C)cc(B2OC(C)(C)C(C)(C)O2)c1	170005441	FABQRDRTNUJQAJ-UHFFFAOYSA-N	339.266	1.983	30	50	EDEA	
CC(=O)N1CCCN(c2ccc(F)cc2N/C(O)=N/CCO)CC1	328588423	PEEHMJXUZKCODW-UHFFFAOYSA-N	338.383	1.203	30	50	EDEA	
N#Cc1ccc(OC[C@@H](O)CN2CCC[C@H]2Cn2cncn2)cc1	257365737	JOSJHWAVTFNUPH-HOTGVXAUSA-N	327.388	1.054	30	50	EDEA	
CNc1ccccc1/C(O)=N/[C@@H]1CCC[C@@H]1CNS(C)(=O)=O	331340491	KBBOWSRNKUSKKZ-DGCLKSJQSA-N	325.434	1.751	30	50	EDEA	
C#CCSCCN/C(=N/CC)N[C@@H]1CCCN(c2cnn(C)c2)C1	128663978	KRPRAPDRTNROKB-OAHLLOKOSA-N	348.520	1.310	30	50	EDEA	
O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)cc1	17070842	OIOMYYRZVLIEAL-RIYZIHGNSA-N	337.313	1.318	30	50	EDEA	
N#CC1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN(CCO)C2)CC1	97772991	VDKIBZWCMJEFKL-QGZVFWFLSA-N	341.455	1.775	30	50	EDEA	
C=C(C)Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	18059010	PRVYWNNMUCCEMP-UHFFFAOYSA-N	339.399	1.636	30	50	EDEA	biogenic
N#Cc1cnn2c(=O)nc(SCC3([C@H]4CCCCO4)CC3)[nH]c12	2325783670	SIABQPHZXFEWOH-LLVKDONJSA-N	331.401	1.731	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(/C(O)=N/C[C@@H]2Cc3ccccc32)CCO1	328638348	WHCRJSUMCWAWBK-HOCLYGCPSA-N	341.415	1.925	30	50	EDEA	
COCCn1c(CN2CCC(C)(C#N)CC2)nnc1[C@H]1C[C@@H](N)C1	244873000	WIEXIKSLQYLJFL-OKILXGFUSA-N	332.452	1.255	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)C[C@H](C#N)CCC#N	276352603	HVHXORWFAOYJBB-JYJNAYRXSA-N	332.427	1.708	30	50	EDEA	
N#Cc1ccc(CCC(=O)N2CCOC[C@@H]2[C@@H]2CCC[C@@H]2O)cc1	331710929	CVWDVTLRTMLWPQ-KSZLIROESA-N	328.412	1.879	30	50	EDEA	
C=CC[C@@H](CC)NC(=O)NC[C@@]1(N2CCOCC2)CCSC1	252495413	OPXMRQUXUBHLTL-ZBFHGGJFSA-N	327.494	1.848	30	50	EDEA	
CCN(CC(=O)O)C1CC(/N=C(/O)c2ccc(OC)cc2OC)C1	328655112	YALHYGAFJDALRK-UHFFFAOYSA-N	336.388	1.946	30	50	EDEA	
Cc1c(CNC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)cc(C#N)n1C	328645408	ZQGNTDXOMNEVCB-KBXCAEBGSA-N	340.431	1.248	30	50	EDEA	
CCn1cnnc1[C@H]1CN(C(O)=Nc2ccc(OC)nc2)CCO1	328627727	MZSQWAMWJKLURO-GFCCVEGCSA-N	332.364	1.321	30	50	EDEA	
O=S1(=O)CCC[C@H](/N=C(/O)N2CCN(c3ccccc3)CC2)C1	329350155	DELIZJIGZOMOFT-AWEZNQCLSA-N	337.445	1.300	30	50	EDEA	
Cc1nn(C)c2nc(N3CCN(c4ncccc4C#N)CC3)sc12	95529745	LLCIZDFWMDPZNX-UHFFFAOYSA-N	339.428	1.932	30	50	EDEA	
C#CCN1CCC(C(=O)N2CC[C@@](C(=O)OCC)(C(C)C)C2)CC1	192942241	JTQWCYGJASUVOA-IBGZPJMESA-N	334.460	1.769	30	50	EDEA	
Cc1cc(C[C@@H]2CN(c3nc4c(cc3C#N)CCCC4)C[C@H]2O)n[nH]1	1704297534	BBAWPYZAJBXNLF-CRAIPNDOSA-N	337.427	1.903	30	50	EDEA	
C[C@@]1(c2cccc(NC(=O)c3cscc3C#N)c2)NC(=O)NC1=O	432399921	IKKBBCNFHZARTB-INIZCTEOSA-N	340.364	1.927	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)NS(=O)(=O)Cc1cccc(C#N)c1	170656445	ORYKHSGBZLIAEH-UHFFFAOYSA-N	328.353	1.028	30	50	EDEA	
N#Cc1ccc(O[C@@H]2CCN(C(=O)N[C@H]3CC34CCOCC4)C2)nc1	333164788	IBEDEJMRPUWURE-CABCVRRESA-N	342.399	1.685	30	50	EDEA	
CCOC(=O)/C(=C/Nc1c(C)n(C)n(-c2ccccc2)c1=O)[N+](=O)[O-]	2816574	SPZCEYZZTJCRIU-RAXLEYEMSA-N	346.343	1.578	30	50	EDEA	
Cc1ncc(S(=O)(=O)N2CC(O)=N[C@H]3CCCC[C@H]32)cc1C#N	330196507	QJAGRKSEBLQWIA-UONOGXRCSA-N	334.401	1.534	30	50	EDEA	
N#Cc1cc(F)cc(C(=O)N2CCC[C@@](O)(CN3CCCC3)C2)c1	77519604	VNFXQYACTMBXCQ-GOSISDBHSA-N	331.391	1.760	30	50	EDEA	
N#Cc1ccc(-c2cnc(CN3CCSC[C@H]3C(N)=O)o2)cc1	378402747	ZQEYWUBOAFJCCT-ZDUSSCGKSA-N	328.397	1.616	30	50	EDEA	
CC1(C)OB(c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)OC1(C)C	169808881	QLXDKPRGHKVVMR-UHFFFAOYSA-N	334.181	1.731	30	50	EDEA	in-vitro
C[C@@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C[C@H]1CO	189182092	QPVFBIPYPZMYGX-KOLCDFICSA-N	348.346	1.826	30	50	EDEA	
N#Cc1ccc(F)c(C(=O)N[C@H]2C[C@H](Cn3ccnc3)C[C@@H]2O)c1	1857526977	HJIPBCZCLDIKFC-RCBQFDQVSA-N	328.347	1.463	30	50	EDEA	
CCOc1ccc([C@H](COC)NC(=O)N2CCN(C)[C@H](C#N)C2)cc1	253416550	KYRJCIJPPDCSEA-WBVHZDCISA-N	346.431	1.622	30	50	EDEA	
CCN(CC)[C@H](CNS(=O)(=O)c1cc(C#N)ccn1)CC(C)C	2325775859	GEQKMPIXDUTVAH-HNNXBMFYSA-N	338.477	1.988	30	50	EDEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1O	105209363	JYEFOZOXRGFOIL-NJBDKOPYSA-N	338.363	1.932	30	50	EDEA	
C[C@H](/N=C(/O)c1ccccc1)C(=O)N1CCC[C@@H](c2nc(O)n[nH]2)C1	329061762	JVZVUXFZTGBQBF-WCQYABFASA-N	343.387	1.610	30	50	EDEA	
CC(=O)N1CCc2cc(C(=O)N3CCN(C4CC4)[C@@H](C#N)C3)ccc21	370995700	BCGZAQHFIRQCIT-KRWDZBQOSA-N	338.411	1.408	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@@H]2CCOC[C@H]2OCc2ccccc2)c1	222344763	NGGWQEBVQNFVJB-NVXWUHKLSA-N	325.368	1.990	30	50	EDEA	
N#Cc1ccc(Cl)c(S(=O)(=O)NC2(CC(=O)O)CCC2)c1	160702255	KRTFQITZJFTVCB-UHFFFAOYSA-N	328.777	1.887	30	50	EDEA	
N#Cc1ccc(OCCN2CCC([C@H](O)C(=O)NC3CC3)CC2)cc1	299742201	IQCFCHQBQABDRM-SFHVURJKSA-N	343.427	1.289	30	50	EDEA	
C=CCN1C[C@H](C(=O)N2CCCN(Cc3ccsc3)CC2)CC1=O	1529090968	LOKKQSKNAKCEJP-MRXNPFEDSA-N	347.484	1.817	30	50	EDEA	
C[C@H]1OCC[C@@]12CN(C(=O)NCCc1cccc(C#N)c1)CCO2	374189920	TVKJCVYLHJLYQL-RDTXWAMCSA-N	329.400	1.690	30	50	EDEA	
CC(=O)N1c2ccccc2C[C@H]1C(=O)NC1(C#N)CCSCC1	162720899	TVNDWVNCDHDOGN-HNNXBMFYSA-N	329.425	1.870	30	50	EDEA	
C[C@@H](NC(=O)N1CCN(c2cc(C#N)ccn2)CC1)c1cnn(C)c1	266516964	NDEJHHHDCCVDNS-CYBMUJFWSA-N	339.403	1.280	30	50	EDEA	
C#CCO[C@@H](C)C(=O)Nc1ccccc1C(=O)N1CCC[C@H](O)C1	952876970	JIXSLQZOQQGIOU-KBPBESRZSA-N	330.384	1.260	30	50	EDEA	
CCOC(=O)c1cn(CC(=O)Nc2ccc(Cl)cn2)nc1C#N	1875347777	SGPPUWJBVURDMW-UHFFFAOYSA-N	333.735	1.619	30	50	EDEA	
Cn1nnc2c[n+](CC(=O)c3ccc(Br)cc3)ccc21	3002391	KOAXHELKZSZABV-UHFFFAOYSA-N	332.181	1.901	30	50	EDEA	
CN(C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1)c1cccc(C#N)c1	143674909	JQPOZWHEVRZRIN-OAHLLOKOSA-N	334.379	1.965	30	50	EDEA	
Cc1cc(C(=O)NS(=O)(=O)CCC#N)c(C)n1-c1ccccn1	253424866	LFMSAQKKUODWGB-UHFFFAOYSA-N	332.385	1.462	30	50	EDEA	
CC(C)(/C(O)=N/C[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42)N1CCOCC1	328662298	ASCJBHXBUQUXFY-MSPIVDFFSA-N	346.471	1.563	30	50	EDEA	
CCc1ncnc(N2CC[C@@](/N=C(/C)O)(c3noc(C)n3)C2)c1F	328611319	LGCZNFMEQOYDAJ-HNNXBMFYSA-N	334.355	1.952	30	50	EDEA	
N#Cc1ccc(Cl)cc1S(=O)(=O)N[C@@H]1CCCn2ncnc21	125953106	QUAZNPAGVSLQEH-LLVKDONJSA-N	337.792	1.617	30	50	EDEA	
N#Cc1c(F)cccc1S(=O)(=O)NC(=O)c1ccc2c(c1)CCO2	159932288	IGNWORTUUFVQMX-UHFFFAOYSA-N	346.339	1.751	30	50	EDEA	
Cc1nnc([C@@]23COC[C@@H]2CN(Cc2cn4ccccc4c2C#N)C3)o1	685942974	ZFDNGIPKGJXNCF-KXBFYZLASA-N	349.394	1.902	30	50	EDEA	
N#Cc1ccc(O[C@@H]2CCN(C(=O)N[C@@H]3CC34CCOCC4)C2)nc1	333164790	IBEDEJMRPUWURE-HUUCEWRRSA-N	342.399	1.685	30	50	EDEA	
Cc1ncc2c(c1C#N)CCN(C(=O)c1ccc3c(n1)N(C)CC3)C2	2100556834	JKTMJJKEWCRGHB-UHFFFAOYSA-N	333.395	1.848	30	50	EDEA	
CCC(=O)N1CC[C@H](N[C@@H](C(N)=O)c2ccc(C#N)cc2)[C@@H](CC)C1	229829407	GPBFYKGQTWPHKJ-QILLFSRXSA-N	342.443	1.711	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(Cc2ccc(OC)c(C#N)c2)CCO1	328649356	VAOFGXHTMJEWTI-INIZCTEOSA-N	327.388	1.752	30	50	EDEA	
N#Cc1cccnc1N1CCN(C(=O)[C@@H]2COc3ccccc3C2)CC1	73070677	HVNBFGBIIKCWKW-KRWDZBQOSA-N	348.406	1.853	30	50	EDEA	
CN(C)C[C@@H]1COCCN(Cc2ccc(C#CC(C)(C)O)s2)C1	823689934	HFARKBKOKPJQKD-HNNXBMFYSA-N	336.501	1.881	30	50	EDEA	
CC(C)[C@@H](CO)NC(=O)Nc1cc(C#N)c(Br)cn1	170089659	YMYZELXSKMELQR-SNVBAGLBSA-N	327.182	1.854	30	50	EDEA	
CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1O	5061263	DKIAGNNSQIXWKJ-BXRZMRDGSA-N	337.357	1.187	30	50	EDEA	
O=C1N/C(=N\c2ccccc2Br)SC1(CO)CO	1263942	JWKACUMNUPDWDI-UHFFFAOYSA-N	331.191	1.023	30	50	EDEA	
Cc1ccc(C)c(S(=O)(=O)N/N=C2\C(=O)Nc3ccccc32)c1	13598005	WDFQHFGHDNGYHC-UHFFFAOYSA-N	329.381	1.938	30	50	EDEA	
C=CCCC(=O)NCCn1cc(C(=O)N(C)Cc2ccccc2)nn1	14878989	PRPBOVAHOMUFBF-UHFFFAOYSA-N	341.415	1.633	30	50	EDEA	
C#CCCC1(CCC(=O)Nc2ccc(N3CCNC(=O)C3)nc2)N=N1	952882326	UMUCRJJZCOUQOB-UHFFFAOYSA-N	340.387	1.312	30	50	EDEA	
N#Cc1cccc(CN2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1	72428739	ZWZIQERAKUEWMH-MSOLQXFVSA-N	345.468	1.251	30	50	EDEA	
C=C1CCN(S(=O)(=O)c2ccc(NS(C)(=O)=O)cc2F)CC1	330707775	QADKZVKRKZOEGV-UHFFFAOYSA-N	348.421	1.538	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1CCC[C@@H]1[C@H]1CCCC[C@H]1O	337315005	WWPXDSCWKGUKHV-BRWVUGGUSA-N	332.448	1.658	30	50	EDEA	
N#C[C@@H]1CN(C(=O)Cc2ccc(-n3cccn3)cc2)CCN1C1CC1	370987310	YFOINJSFLXPLIM-GOSISDBHSA-N	335.411	1.614	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc([N+](=O)[O-])cc1	244719152	LXYMPVBGLASBCK-WGGGBPLMSA-N	337.335	1.982	30	50	EDEA	
Cc1cc(C[C@@H]2CN(Cc3cc(C#CCO)cs3)C[C@@H]2O)on1	1529099830	FLCZVDAPOYCGNM-PBHICJAKSA-N	332.425	1.424	30	50	EDEA	
CCNC(=O)C[C@@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O	5101610	YZXUJXVUQKQQSG-ZXOFLVKFSA-N	344.440	1.841	30	50	EDEA	
O=S1(=O)CCCN(/C(O)=N/[C@H]2CCCOc3ccccc32)CC1	329023648	UNFUZVBBAXZFDD-AWEZNQCLSA-N	338.429	1.935	30	50	EDEA	
CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@H](C)c2ccncc2)CC1	245956467	CQWCWCQFVROPMF-AEFFLSMTSA-N	343.475	1.767	30	50	EDEA	
N#C[C@H](NC(=O)[C@H]1CCS1(=O)=O)c1ccc(Cl)c(Cl)c1	1875368187	XRXNFKCKDMSQQL-WDEREUQCSA-N	333.196	1.861	30	50	EDEA	
C#CCCC1(CCC(=O)NCCCS(=O)(=O)N2CCCC2)N=N1	2325900008	HNWHQXFZFMSWRB-UHFFFAOYSA-N	340.449	1.274	30	50	EDEA	
COc1ccccc1N1CCN(/C(O)=N/CCC2(C)OCCO2)CC1	328593754	FHYLHBGNPQMGFF-UHFFFAOYSA-N	349.431	1.884	30	50	EDEA	
CCc1nn(C)cc1C/N=C(/O)N1CCC[C@@H](C2(C)OCCO2)C1	328593450	SPRQLICYWPZLNR-CQSZACIVSA-N	336.436	1.872	30	50	EDEA	
CS(=O)(=O)N(C1CCC1)[C@H]1CCCN(c2cnc(C#N)cn2)CC1	328629413	IEAFMPPMVDBBRN-HNNXBMFYSA-N	349.460	1.521	30	50	EDEA	
CC1(C)S[C@@H]2[C@@H](/N=C/N3CCCCCC3)C(=O)N2[C@@H]1C(=O)O	11677186	BWWVAEOLVKTZFQ-ZCKLPDCYSA-N	325.434	1.406	30	50	EDEA	
C#CCN(C(=O)c1ccoc1Br)[C@H]1CCS(=O)(=O)C1	232465114	GVFOXRMKEYMIAY-VIFPVBQESA-N	346.202	1.305	30	50	EDEA	
CCCc1nnc(/N=C(\O)C(=O)NCCCN(CC)CC)s1	19912010	QICUAIYEGLXKPH-UHFFFAOYSA-N	327.454	1.927	30	50	EDEA	
C=CCCS(=O)(=O)N1CCc2nnc(-c3ccncc3)cc2C1	952893501	MWQMRWZJGFBEOJ-UHFFFAOYSA-N	330.413	1.803	30	50	EDEA	
COCc1c(C#N)c(Sc2nnc(N)s2)nc(C)c1[N+](=O)[O-]	2873628	YUVOWVMDSVHDSH-UHFFFAOYSA-N	338.374	1.901	30	50	EDEA	
Cc1ccc(N2CCN(C[C@H](O)c3ccc(C#N)cc3)CC2=O)o1	364166333	HKYKQXPROIUPOW-INIZCTEOSA-N	325.368	1.842	30	50	EDEA	
N#Cc1cccc([C@H]2CN(c3cncc(OCCO)n3)CCO2)c1	375271324	YOLLIMVFCPWHOD-OAHLLOKOSA-N	326.356	1.297	30	50	EDEA	
C=C(C)COc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1CC	952989179	CENQSTPMUBBKCJ-HNNXBMFYSA-N	331.416	1.790	30	50	EDEA	
N#Cc1ccnc(N2C[C@H]3COC[C@@H](C2)CN3Cc2cccnc2)c1	1772709354	JAYYMTQNFURVQG-MSOLQXFVSA-N	335.411	1.685	30	50	EDEA	
CCOC[C@H](O)COc1ccc(NC(=O)CC[S+](C)C)cc1	5650754	DYZJXZOQQRXDLE-AWEZNQCLSA-O	328.454	1.669	30	50	EDEA	world
N#Cc1cccnc1N1CCN(C(=O)[C@@H]2CC23CCOCC3)CC1	365763705	HAAZCZNQFQQBIF-HNNXBMFYSA-N	326.400	1.419	30	50	EDEA	
C[C@H]1CC[C@H](CS(=O)(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1	1875298095	ODYPIUUUDWANAK-GJZGRUSLSA-N	348.472	1.841	30	50	EDEA	
CC[C@H](C#N)NC(=O)c1cc(-c2ccco2)n2cnc(C(N)=O)c2n1	1875388538	GAJIZVBFZUUBQB-SECBINFHSA-N	338.327	1.120	30	50	EDEA	
CC(=O)NCc1cc(O[C@H]2CCN(c3ccc(C#N)cn3)C2)ccn1	886062817	ODTHVWGVLLASSM-KRWDZBQOSA-N	337.383	1.642	30	50	EDEA	
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CC#N)cc2)c1C	2773043	OJRYIUWXXBRFTC-UHFFFAOYSA-N	334.357	1.944	30	50	EDEA	
Cn1cccc1[C@@H]1COCCN1C[C@@H](O)COc1ccc(C#N)cc1	222324755	SFXSOIMQXKJEFY-APWZRJJASA-N	341.411	1.710	30	50	EDEA	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCOC[C@H](C)C1	374364007	FLCKHMHPCWSGFW-GFCCVEGCSA-N	341.415	1.645	30	50	EDEA	
CC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1NCc1cc(C#N)n(C)c1C	252670419	KNLIWRJEKXYETP-CZUORRHYSA-N	338.477	1.355	30	50	EDEA	
Cc1noc([C@H](N/C(O)=N/C[C@]2(C)CCCO2)C2CCOCC2)n1	328627119	MJVBMYSHIYLJNH-CJNGLKHVSA-N	338.408	1.918	30	50	EDEA	
CO[C@H]1C[C@@H](CO)N(Cc2cc(C#N)ccc2Br)C1	330549876	RIDRVSWJDRFKAC-STQMWFEESA-N	325.206	1.902	30	50	EDEA	
CC(C)n1cc(NC(=O)N2CCN(c3ncccc3C#N)CC2)nn1	299784033	HLDZHQAADMLEQT-UHFFFAOYSA-N	340.391	1.480	30	50	EDEA	
CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N	5238898	GKYGTBFNLAQLNG-UHFFFAOYSA-N	328.397	1.612	30	50	EDEA	
CC1(C)CC(=O)C=C(C(=O)N[C@H]2CCCN(Cc3ccccn3)C2)O1	12305250	XWWIPEHRWOKNHN-HNNXBMFYSA-N	343.427	1.814	30	50	EDEA	
N#CCc1ccccc1CC(=O)N[C@H]1C[C@@H](Cn2cccn2)C[C@@H]1O	1857527181	YHRPFDPGOGSBRI-JLSDUUJJSA-N	338.411	1.448	30	50	EDEA	
C[C@@H]1O[C@H](C)Cc2c1nn(C)c2C(=O)N1CCN(CCC#N)CC1	1857528552	VXMPDOUELXBONT-OLZOCXBDSA-N	331.420	1.114	30	50	EDEA	
N#Cc1cnc(C(=O)N2CC[C@@H](NC(=O)C3CCC3)C2)c(Cl)c1	2325827372	DMUQFWYZPYANQX-GFCCVEGCSA-N	332.791	1.737	30	50	EDEA	
Nn1cnnc1N/N=C/c1cc(Cl)cc(Br)c1O	4954505	AWVQQAJOGRWBQR-QLKAYGNNSA-N	331.561	1.559	30	50	EDEA	
Cc1nn(C)c(C)c1OC/C(O)=N/[C@H]1CCO[C@@H]1c1nccn1C	328995902	WKDXVUBQIYAFSS-WFASDCNBSA-N	333.392	1.636	30	50	EDEA	
CO[C@H](C)c1nc(C/N=C(/O)N2C[C@@H]3CC[C@H](O)[C@H]3C2)cs1	329762535	STPYYVHLLOUOQD-URBCHYCLSA-N	325.434	1.967	30	50	EDEA	
N#Cc1c(F)cccc1N1CCN(CCn2cc([N+](=O)[O-])cn2)CC1	172720737	JRCAWWIMJRCHKX-UHFFFAOYSA-N	344.350	1.624	30	50	EDEA	
C=CC[C@@]1(CO)CCCN(Cc2cnc(N3CCOCC3)nc2)C1	91746608	WOUOQTQRGCURHQ-GOSISDBHSA-N	332.448	1.464	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CCN(c3ccc4nccn4n3)CC2)n1	670454655	MZXKEJHSQXWKKS-UHFFFAOYSA-N	333.399	1.939	30	50	EDEA	
C=CCCN1CCC(NC(=O)c2cnc(C3OCCO3)s2)CC1	408517255	DVIJXKPYTJNYRK-UHFFFAOYSA-N	337.445	1.959	30	50	EDEA	
N/C(=N\CCc1ccc(OCC(F)(F)F)nc1)N1CCOCC1	187049756	DWAXRPJSFPAONA-UHFFFAOYSA-N	332.326	1.212	30	50	EDEA	
C#CC1(OC[C@H](O)CN2CCN(C(=O)OCC)CC2)CCCCC1	12419812	GBKPJYYHLKECFO-MRXNPFEDSA-N	338.448	1.474	30	50	EDEA	
CN1CCN(S(=O)(=O)Cc2cccc(C#N)c2)C[C@@H]1c1ncc[nH]1	328637023	VWMPTGAZICHUGX-OAHLLOKOSA-N	345.428	1.100	30	50	EDEA	
C=CCN1CC[C@@H](Nc2ccccc2C(=O)N2CCC[C@H](O)C2)C1=O	253420095	SJYXRAPPWYCRIA-WMLDXEAASA-N	343.427	1.482	30	50	EDEA	
C#CCOc1ccccc1/C=N/n1c(N)nc(C(F)(F)F)cc1=O	6261680	HPFAFUKALIAANL-AWQFTUOYSA-N	336.273	1.739	30	50	EDEA	
Cc1ccc(C#N)c(N2CCC[C@@H](C(=O)NCc3ccnn3C)C2)n1	365772820	SNGMSOKKADZDKL-OAHLLOKOSA-N	338.415	1.528	30	50	EDEA	
COc1cc(OC)c2ncc(C#N)c(N3C[C@@H]4[C@@H](CO)[C@@H]4C3)c2c1	366190529	SRQSNSOOYZCSEM-FICVDOATSA-N	325.368	1.798	30	50	EDEA	
N#Cc1ccc(NCC(=O)N2CCOC[C@@H]2[C@@H]2CCCC2=O)cc1	331717800	HGQLNSRHAVVVGI-JKSUJKDBSA-N	327.384	1.567	30	50	EDEA	
N#Cc1ccc(C2=CCN(C(=O)Cc3nc4ncccn4n3)CC2)cc1	377391310	LTCVRLDLNXMYCE-UHFFFAOYSA-N	344.378	1.854	30	50	EDEA	
CO[C@H]1Cc2ccccc2N(S(=O)(=O)c2cncc(C#N)c2)C1	290046943	DBFSKCHSIDPSBF-AWEZNQCLSA-N	329.381	1.720	30	50	EDEA	
N#Cc1cccc(CN2CCC3(CCC(=O)N(CC(N)=O)C3)CC2)c1	91876564	LZZPDRYULFEXDI-UHFFFAOYSA-N	340.427	1.248	30	50	EDEA	
C[C@@H](C[S@@](C)=O)N(C)S(=O)(=O)c1ccc(C#N)cc1Cl	185770042	XWGIFKNWHUFFRR-ZRNGKTOUSA-N	334.850	1.599	30	50	EDEA	
COC[C@@H]1C[C@@H](OC)CN1S(=O)(=O)c1ccc(C#N)c(Cl)c1	330527106	XBOLUWVIYNAXBO-NWDGAFQWSA-N	344.820	1.636	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H](NC(=O)c2ccncc2)C(C)C)N=N1	2325891022	MAZNJQLTJMJEAP-OAHLLOKOSA-N	341.415	1.918	30	50	EDEA	
N#Cc1nccnc1N1CCN(C2CCC3(CCNCC3)CC2)CC1	67771086	OOBIBMNMRWWLFI-UHFFFAOYSA-N	340.475	1.783	30	50	EDEA	
Cn1ncc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)c1C#N	353821576	DCUDRWPROPHMKG-UHFFFAOYSA-N	341.390	1.779	30	50	EDEA	
CCOC1CC(CNC(=O)c2cc(C#N)oc2C)(N2CCOCC2)C1	253430532	WOMMEOMBVGXTJR-UHFFFAOYSA-N	347.415	1.459	30	50	EDEA	
N#Cc1ccc(N2CCN(C(=O)CCc3ccncc3)CC2=O)cc1	82083176	FKKTTWDITPMFHW-UHFFFAOYSA-N	334.379	1.761	30	50	EDEA	
C=CCN1C[C@@H](C)N(C(=O)c2cnc3c(O)cccn3c2=O)C[C@H]1C	97604153	AGLBTMHWAMPXPV-CHWSQXEVSA-N	342.399	1.121	30	50	EDEA	
Cc1ccc(N/C(O)=N/C2CCN(c3nccn(C)c3=O)CC2)nc1	328627466	GFVXNPCYSMNOSE-UHFFFAOYSA-N	342.403	1.479	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN([C@H](C)c3nc(C)no3)CC2)N=N1	952883209	XYMNRQZKSWPTQJ-CYBMUJFWSA-N	344.419	1.939	30	50	EDEA	
N#Cc1cc([N+](=O)[O-])ccc1N1CCO[C@@H](CN2CCOCC2)C1	952994357	ZWFTVTPIAJISQX-HNNXBMFYSA-N	332.360	1.004	30	50	EDEA	
COCCN1CCC[C@@]2(CCCN2C(=O)c2ccc(C#N)cc2)C1=O	2356169328	PWCRUSFNAHJJPI-LJQANCHMSA-N	341.411	1.802	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/[C@H]2CCCc3occc32)CCO1	328630850	QHVZWJVDTCPEAH-JSGCOSHPSA-N	331.376	1.773	30	50	EDEA	
CN1CCC(N2CC[C@H](NC(=O)c3ccc(F)c(C#N)c3)C2)CC1	375737661	DOZGJDNFNZKNGN-HNNXBMFYSA-N	330.407	1.596	30	50	EDEA	
CC(C)(C)OC(=O)N1CC[C@@H](COS(C)(=O)=O)C(F)(F)C1	169810692	PDEJTEQYWGXPRP-VIFPVBQESA-N	329.365	1.855	30	50	EDEA	
CN(Cc1nc[nH]n1)C(=O)[C@@H]1CCN(c2ccc(C#N)cc2F)C1	367640476	ZLQIOOIHYWRNHG-GFCCVEGCSA-N	328.351	1.300	30	50	EDEA	
Cc1ccsc1C/N=C(/O)CN1CCO[C@@H](c2nncn2C)C1	328648975	UVFFCAUWYAEGCO-GFCCVEGCSA-N	335.433	1.715	30	50	EDEA	
Cc1cccc(N2CCN(CCC(=O)N3CCOC[C@@H]3C#N)CC2)c1	176645184	FKWNWACZRWSPKS-SFHVURJKSA-N	342.443	1.258	30	50	EDEA	
COc1cc(/C=N\n2nnnc2N)ccc1OCc1ccc(F)cc1	32619728	JFNFFOKQIVNSSR-OCKHKDLRSA-N	342.334	1.864	30	50	EDEA	
CC(C)[C@@H]1OCCC[C@H]1Nc1cc(N2CCO[C@H](C#N)C2)ncn1	275481996	AAADBSMMOGYDOK-CPUCHLNUSA-N	331.420	1.821	30	50	EDEA	
N#C[C@H]1CN(C(=O)c2cc(Cl)c3c(c2)OCO3)CCN1C1CC1	370970147	VXSLWMMCYBPYKP-LBPRGKRZSA-N	333.775	1.881	30	50	EDEA	
CC1(C)OB(C2CCN(S(=O)(=O)c3ncc[nH]3)CC2)OC1(C)C	952884091	WOMLIUIMQNNUHQ-UHFFFAOYSA-N	341.242	1.657	30	50	EDEA	
CN(Cc1ccccc1)C1CN(Cc2cn(C)c3c(C#N)cnn23)C1	2325801440	INKWCLZFQSFSPS-UHFFFAOYSA-N	334.427	1.861	30	50	EDEA	
C=CCn1c(NCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C	494569	CPJMTHVFDLCKDQ-UHFFFAOYSA-N	325.372	1.530	30	50	EDEA	
CCN(C(C)=O)C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O	4190799	MQPYBMDIMJDGRQ-UHFFFAOYSA-N	328.368	1.478	30	50	EDEA	
CCn1cc([C@@H]2CS(=O)(=O)CCN2C(O)=Nc2cccnc2)cn1	328618714	DYXVLOGEVIBOIB-AWEZNQCLSA-N	349.416	1.315	30	50	EDEA	
CN1CCN(CCNc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1	214108011	YDIYLXMWDYNVBR-UHFFFAOYSA-N	346.284	1.040	30	50	EDEA	in-vitro
C#CCCC1(CCC(=O)N2CCN([C@@H]3CCNC(=O)CC3)CC2)N=N1	952883197	XPFCSOJPQKKJIP-HNNXBMFYSA-N	345.447	1.155	30	50	EDEA	
CC(C)Oc1ccc(NC(=O)N2C[C@@H](CO)C[C@@H]2CO)cc1C#N	1875273784	GEBZTDSVEIRCJN-SWLSCSKDSA-N	333.388	1.552	30	50	EDEA	
NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2[N+](=O)[O-])cc1	100725753	MUKUEANYTUAICD-GZTJUZNOSA-N	333.369	1.904	30	50	EDEA	
Cc1cccn2c(=O)c3cc(C#N)c(=N)n(C[C@H]4CCCO4)c3nc12	100627324	LXPORNOAUAQPHQ-CYBMUJFWSA-N	335.367	1.488	30	50	EDEA	
CC(C)(O)C#Cc1ccc([C@@H]2CC(=O)NCc3nc(N)sc32)cc1	65382449	VSSSXIFLABNQEU-ZDUSSCGKSA-N	341.436	2.000	30	50	EDEA	
Cc1noc([C@H](N/C(O)=N/CCOC(C)C)C2CCOCC2)n1	328625478	KUNGORPQMLEBCU-CYBMUJFWSA-N	326.397	1.774	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)[C@@]2(O)CCSC2)cn1	328627889	GSFSDBODQZIPGT-KCQAQPDRSA-N	342.440	1.157	30	50	EDEA	
O/C(=N/CCc1ccc2ccccc2n1)N1CCN2CCOC[C@H]2C1	329800491	YHUDNQNCXNTISO-QGZVFWFLSA-N	340.427	1.708	30	50	EDEA	
Cc1ccc(C#N)c(N2CCN(C[C@@H]3CN(C(C)C)CCO3)CC2)n1	161233065	CXOLVOWNBMZLOU-GOSISDBHSA-N	343.475	1.493	30	50	EDEA	
COCCN(C)C[C@@H]1CN(c2nc(C(C)C)ccc2C#N)C[C@@H]1CO	91321655	LKDYHLNFVLYSBV-IAGOWNOFSA-N	346.475	1.700	30	50	EDEA	
CS(=O)(=O)CCS[C@H]1CCCN(c2ccc(C#N)cc2)C1=O	180051762	FEQXKKMZMVRGKG-AWEZNQCLSA-N	338.454	1.831	30	50	EDEA	
N#Cc1ccc(NC(=O)N2CCCO[C@H](CN3CCCC3)C2)cn1	95497205	JWFCXBLERAVDAZ-MRXNPFEDSA-N	329.404	1.672	30	50	EDEA	
C=C(C)Cn1c(-n2nc(CC)cc2CC)nc2c1c(=O)[nH]c(=O)n2C	12518781	YMQLOHCJHOVMFT-UHFFFAOYSA-N	342.403	1.310	30	50	EDEA	
CCn1cnnc1[C@H]1CN(C(=O)COc2ccc(C#N)cc2)CCO1	328619347	FTTLHNNLXYHBLE-OAHLLOKOSA-N	341.371	1.149	30	50	EDEA	
COC(=O)C1=C(C(C)=O)[C@@H](c2ccc(Cl)cc2)N2NN=NC2=N1	118307	JKDTWJQFFBZRAN-GFCCVEGCSA-N	333.735	1.954	30	50	EDEA	
Cc1ccc(C#N)c(N2CCC(c3cc(CC(=O)O)[nH]n3)CC2)n1	67884778	GWIDWXVKUQGLJQ-UHFFFAOYSA-N	325.372	1.996	30	50	EDEA	
C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)c1cncs1)C2	14742846	NKGVQFUDNKPSOS-UHFFFAOYSA-N	346.412	1.901	30	50	EDEA	
CN(Cc1ccc(C#CC(C)(C)O)s1)[C@H]1CCS(=O)(=O)C1	670473463	SHWUSFBVAQYTPO-LBPRGKRZSA-N	327.471	1.489	30	50	EDEA	
O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)c1c([nH]c(=O)[nH]c1=O)N2	4269983	UDMNZPHEFDOJIY-GFCCVEGCSA-N	327.315	1.767	30	50	EDEA	
NS(=O)(=O)c1sc(Cl)cc1/C(O)=N/CCn1cccc1	328590135	LUOAXZTUWHRFGF-UHFFFAOYSA-N	333.822	1.855	30	50	EDEA	
Cn1ccnc1[C@H]1[C@H](NC(=O)C#CC(C)(C)C)CCC(=O)N1C1CC1	886085168	AGLRAFRRGPEKFW-RHSMWYFYSA-N	342.443	1.780	30	50	EDEA	
Cn1nc(C[C@H]2CCCC[C@H]2NC(=O)C#CC(C)(C)C)n(C)c1=O	888094610	FKNDDPIEWPYYHY-ZIAGYGMSSA-N	332.448	1.386	30	50	EDEA	
Cc1cc(F)cc2c(N3CC[C@@H](NC(=O)CO)C3)c(C#N)cnc12	2325815863	YHMMSUWNDRJZGC-CYBMUJFWSA-N	328.347	1.241	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc3c(c2)NC(=O)CNC3=O)N=N1	2325887220	YKTJJLCDFZTFOS-UHFFFAOYSA-N	339.355	1.064	30	50	EDEA	
COC(=O)c1cc(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1	170005520	MKWQLXZJJLODGS-UHFFFAOYSA-N	329.161	1.614	30	50	EDEA	
COc1ccc(N=C(O)N2CCN3CCOC[C@@H]3C2)c2cccnc12	328587456	VGDKJLHCQLRIAC-ZDUSSCGKSA-N	342.399	1.805	30	50	EDEA	
C[C@]1(N/C(O)=N/CC2CCS(=O)(=O)CC2)CCO[C@H]1C1CC1	328587296	XIFXTKVKIIIMEH-ZFWWWQNUSA-N	330.450	1.272	30	50	EDEA	
Cc1ncc2c(c1C#N)CCN(C(=O)[C@H]1CC(=O)N(CC(C)C)C1)C2	65384619	AWIGVLDAGSMGSO-AWEZNQCLSA-N	340.427	1.651	30	50	EDEA	
O/C(=N/C[C@@H]1CCc2nc(C(F)(F)F)cn2C1)Nc1ccon1	328632130	RPQDLCFHISGVIL-QMMMGPOBSA-N	329.282	2.478	30	50	EDEA	
CCC[C@@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(O)NC2=O	217467058	WOGGNUSPRWNNDB-GFIVTLFCSA-N	334.379	1.952	30	50	EDEA	
O=C(C#Cc1ccc(C(F)(F)F)cc1)NCCN1C(=O)CCC1=O	191798587	LVCTXARKQQVZJA-UHFFFAOYSA-N	338.285	1.322	30	50	EDEA	
Cc1nc(C)n(CCCNC(=O)c2ccc(C#CC(C)(C)O)o2)n1	1506410949	MVZUEZYIEGKJIW-UHFFFAOYSA-N	330.388	1.430	30	50	EDEA	
CCc1nn(C)cc1/C(O)=N/[C@@H]1CCCN(c2nccnc2O)C1	328635975	NVOJYQBNHYZFDJ-LLVKDONJSA-N	330.392	1.452	30	50	EDEA	
N#Cc1cccc(CN2C(=O)CC[C@@H]2C(=O)NCc2ccncc2)c1	365025822	IKBKBHSVWTYFTI-QGZVFWFLSA-N	334.379	1.761	30	50	EDEA	
C=CCCCCS(=O)(=O)N1CCc2ccc(S(N)(=O)=O)cc21	1775991816	NKUHUKWHMLQCOB-UHFFFAOYSA-N	344.458	1.383	30	50	EDEA	
O/C(=N/C[C@@H]1COC2(CCOCC2)O1)N1CCc2ccccc2CC1	328587063	LYQXEYZXJDEORE-QGZVFWFLSA-N	346.427	1.923	30	50	EDEA	
C/N=C(/O)[C@@H]1CN(CC[C@H]2CCN(C(=O)OC(C)(C)C)C2)CCO1	328600536	YLBBITALPPOAIA-KBPBESRZSA-N	341.452	1.921	30	50	EDEA	
CCN1CCCC[C@@H]1C/N=C(/O)N1CCC[C@H](S(C)(=O)=O)CC1	328726076	ULZIIQJOCYDQQM-CABCVRRESA-N	345.509	1.674	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)NC[C@H]1C[C@H](O)CN1Cc1ccccc1	375750702	WIZYDIZXQRWIEA-FCGDIQPGSA-N	344.455	1.719	30	50	EDEA	
C#CCO[C@@H](C)C(=O)Nc1ccccc1C(=O)N1CCC[C@@H](O)C1	952876972	JIXSLQZOQQGIOU-UONOGXRCSA-N	330.384	1.260	30	50	EDEA	
CC(=O)N1C[C@@H](NC(=O)c2ccc(C#N)cn2)CC[C@@H]1C(F)(F)F	886048356	ZNIGBCRVBPQSJC-WCQYABFASA-N	340.305	1.625	30	50	EDEA	
CC(C)CN1CCO[C@H](CCNC(=O)C2=CC(=O)CC(C)(C)O2)C1	67881455	CSTGQRREEFMGFC-OAHLLOKOSA-N	338.448	1.501	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/[C@H]2COc3ccccc32)CCO1	328620113	GRTXSSJTDXMOCA-JSGCOSHPSA-N	329.360	1.236	30	50	EDEA	
CN(C(=O)c1c[nH]c(C#N)c1)[C@H]1CCN(c2ccccc2F)C1=O	181293933	NUBYQMZNGSYOKL-HNNXBMFYSA-N	326.331	1.903	30	50	EDEA	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C=C[C@@H]4C[C@H](O)[C@H]2[C@H]43)cc1	257346394	AQQNTIQCLJWVOB-QISFAOJZSA-N	332.425	1.832	30	50	EDEA	
CC(=O)Nc1ccc(NN=C(C(=O)N2CCCC2)C(N)=S)cc1	254760596	XDGAXXZYKHRBOW-UHFFFAOYSA-N	333.417	1.321	30	50	EDEA	
CS(=O)(=O)c1cccnc1C(=O)N[C@@H]1CCc2cc(C#N)ccc21	1361430519	CLWFUGNECCNVJD-CQSZACIVSA-N	341.392	1.774	30	50	EDEA	
N#CCOc1ccc(CC(=O)N[C@@H]2CCC[C@@H]2N2CC[C@H](O)C2)cc1	818525393	PZLCSCIMEXYMRV-JQHSSLGASA-N	343.427	1.235	30	50	EDEA	
N#Cc1c(NC(=O)C(=O)NC[C@H]2CCCO2)sc2c1CCCC2	4866426	DNSSDTCIIZEHPW-SNVBAGLBSA-N	333.413	1.732	30	50	EDEA	
CCn1ccnc(N2CCC(NCc3ccc(C#N)o3)CC2)c1=O	328622911	BPIMUSQVMMEHMB-UHFFFAOYSA-N	327.388	1.486	30	50	EDEA	
Cc1cc(C#N)nc(NC[C@H]2CCN(C(=O)Cc3ccccc3)C2)n1	367338900	GLUBTHUEVHMPBU-MRXNPFEDSA-N	335.411	2.160	30	50	EDEA	
CC(C)OCCS(=O)(=O)N1CCN(c2ccc(C#N)cc2)CC1	267018648	JKTGCDRBENGXAK-UHFFFAOYSA-N	337.445	1.435	30	50	EDEA	
Nc1nnc(CCNC(=O)CC2=C(c3ccccc3)CCC2=O)s1	952962838	HKPUMAAHMVGXHA-UHFFFAOYSA-N	342.424	1.986	30	50	EDEA	
C=CCN1CC[C@H](N(C)C(=O)Nc2ccnn2C[C@H]2CCOC2)C1=O	408515844	WGXMAQHSPLMVHK-KGLIPLIRSA-N	347.419	1.170	30	50	EDEA	
C=CCN1C[C@]2(C(=O)O)CN(C(=O)CCc3cccs3)C[C@@H]2C1=O	215416581	PMKGJOBXAWJZNQ-DYVFJYSZSA-N	348.424	1.238	30	50	EDEA	
O/C(=N/[C@H]1CCCN(c2nccnc2O)C1)c1cccc2c1OCO2	328632258	LGHBIEHVOQBLAO-NSHDSACASA-N	342.355	1.885	30	50	EDEA	
Cc1nnc(N2C[C@@H](F)C[C@H]2CN(C)/C(O)=N/Cc2ccoc2)o1	328656669	ZNPHAICFMLCFPU-STQMWFEESA-N	337.355	1.934	30	50	EDEA	
CCOc1ccc([C@@H](COC)NC(=O)N2CCN(C)[C@H](C#N)C2)cc1	253416548	KYRJCIJPPDCSEA-NVXWUHKLSA-N	346.431	1.622	30	50	EDEA	
CCOC(=O)c1nc(S(=O)(=O)N[C@H](C#N)CC)c2ccccn12	952992337	JZWUEXJOGSMPQG-JTQLQIEISA-N	336.373	1.091	30	50	EDEA	
CO[C@H]1CCCCN(CC(=O)N2CCc3c(C#N)cccc32)C1=O	886078488	WIPZDPDGWGJRRX-INIZCTEOSA-N	327.384	1.475	30	50	EDEA	
N#Cc1c(N)nc(SCC(=O)O)c(C#N)c1-c1ccc(O)cc1	2027069	GFYIGVVGDQVGGR-UHFFFAOYSA-N	326.337	1.956	30	50	EDEA	
C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC)c1=N	100627712	JSZWBUBKWOQBIZ-UHFFFAOYSA-N	337.383	1.373	30	50	EDEA	
CCCCN1CCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CC1=O	20868573	QNYZVOKBHNAGJB-UHFFFAOYSA-N	342.439	1.894	30	50	EDEA	
Cn1ccc(N/C(O)=N/C[C@H]2CCc3nc(C(F)(F)F)cn3C2)n1	328626690	LYXNJFIQVFAXKK-SECBINFHSA-N	342.325	2.224	30	50	EDEA	
Cc1cc(N2CC[C@H](/N=C(/O)N3CCC(F)(F)C3)C2=O)n(C)n1	329413142	CNWCBBXPKAPFOY-JTQLQIEISA-N	327.335	1.089	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC(n3cnnc3)CC2)o1	215050300	RCHBLWSNQMBESF-UHFFFAOYSA-N	328.372	1.471	30	50	EDEA	
CC1(C)OB(c2cc3c(s2)CCN(S(C)(=O)=O)C3)OC1(C)C	261493771	IXQGKYLADJHZCD-UHFFFAOYSA-N	343.279	1.365	30	50	EDEA	
C[C@@H](CN(C)C(=O)c1ccc(C#CC(C)(C)O)o1)N1CCOCC1	1506404903	JPYDZSDPQHOGIM-AWEZNQCLSA-N	334.416	1.195	30	50	EDEA	
C=CCNC(=O)NCCNS(=O)(=O)c1ccc(F)cc1Cl	337909087	WVRJUPQPUUNJKY-UHFFFAOYSA-N	335.788	1.243	30	50	EDEA	
N#C[C@H]1CN(C(=O)Cn2ccc3ccccc3c2=O)CCN1C1CC1	363952043	ZZXIXROAOWYSFL-INIZCTEOSA-N	336.395	1.200	30	50	EDEA	
Cc1nc(NC[C@@H]2OCCN(C)[C@H]2c2ccnn2C)ccc1C#N	1775959122	IJKBLZLXMKTFAL-RDJZCZTQSA-N	326.404	1.479	30	50	EDEA	
CCN1CCN(/C(O)=N/CC2(OC)CCC2)C[C@H]1c1nccn1C	328640201	XICCADDKLYYQEL-AWEZNQCLSA-N	335.452	1.582	30	50	EDEA	
CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/C[C@@]1(O)CCSC1	328637969	WEOCYIVOIVJABN-KYOSRNDESA-N	325.434	1.805	30	50	EDEA	
CC(C)c1nc(CN(C)[C@@H]2CCN(c3nccnc3C#N)C2)no1	253429548	DZTJZVQDTMAQSU-GFCCVEGCSA-N	327.392	1.565	30	50	EDEA	
COCC1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2OC)CCC1	240902791	IVKRZSUBHZYSLO-UHFFFAOYSA-N	338.385	1.188	30	50	EDEA	
C[C@@H]1CN(C(=O)Cn2cnc(C#N)n2)C[C@@H](c2ccc(F)cc2)O1	178619060	PAWJNHCVSNPFGI-RISCZKNCSA-N	329.335	1.277	30	50	EDEA	
N#Cc1cnc(NC[C@@H]2CCn3ncc(C(N)=O)c3C2)c(Cl)c1	275550493	NHNJSZHWRSSZSM-SECBINFHSA-N	330.779	1.577	30	50	EDEA	
C#C[C@H](COC)NS(=O)(=O)c1cc(C)ccc1Br	170603607	FRDUHYFIKRMAAU-SNVBAGLBSA-N	332.219	1.684	30	50	EDEA	
Cn1cc(N2CC[C@H](Sc3nc(N)c(C#N)cc3C#N)C2=O)cn1	110138486	SEFUHSIUVYAIKW-LBPRGKRZSA-N	339.384	1.038	30	50	EDEA	
CS(=O)(=O)N1CCN(c2oc(-c3ccccc3)nc2C#N)CC1	170623800	FYRSDWFRMTZACK-UHFFFAOYSA-N	332.385	1.295	30	50	EDEA	
CC1(C)OB(c2cccc(N3C[C@@H](C(=O)O)CC3=O)c2)OC1(C)C	170007198	NBWBHBBCLATAMD-NSHDSACASA-N	331.177	1.423	30	50	EDEA	
Cc1ccc(C#N)c(N2CCC[C@@H](C(=O)NCC(F)(F)CO)C2)n1	364055014	IMKUAJWVHQOEJP-CYBMUJFWSA-N	338.358	1.222	30	50	EDEA	
CO[C@H]1C[C@@H](C(=O)N2CCN(c3cccc(F)c3C#N)CC2)N(C)C1	332421316	QXALSWXQRMQMTD-GUYCJALGSA-N	346.406	1.065	30	50	EDEA	
CN(C)C(=O)CN1CCC(CNC(=O)c2cccc(CC#N)c2)CC1	408518161	VVDDMNYBCPBZHZ-UHFFFAOYSA-N	342.443	1.283	30	50	EDEA	
Cc1cc(C(=O)N[C@@H]2CCN(C(=O)[C@@H](C)C#N)C[C@@H]2O)ccc1Cl	1875344345	CRDIHTYVCHNDOJ-GLQYFDAESA-N	349.818	1.500	30	50	EDEA	
C#CC1(C(=O)NC[C@@H](C)NC(=O)C[C@@H](C)n2ccc(C)n2)CCCC1	2325823678	AIFPBMQRAHFWLO-HZPDHXFCSA-N	344.459	1.957	30	50	EDEA	
C=CCn1nc(C(=O)O)c2c1CC[C@H](N1CCC(C(=O)OC)CC1)C2	67458633	MLJPIABPXMCGQV-ZDUSSCGKSA-N	347.415	1.510	30	50	EDEA	
C=CCNC(=O)[C@@H](C)N(C)C[C@H](c1cccs1)N1CCOCC1	230084349	RZYVVHCELDNOBM-HUUCEWRRSA-N	337.489	1.744	30	50	EDEA	
COc1cc(/C=C/C(=O)NC[C@H](CO)C(C)C)ccc1OCC#N	253420204	NYIRGAMMNNVRLX-KEDPEKRHSA-N	332.400	1.991	30	50	EDEA	
CO[C@@H]1[C@H]2C[C@@H]3CN(/C(O)=N/[C@@H]4CCO[C@]5(CCOC5)C4)[C@H]1[C@H]3C2	329537727	MGXHLPJMSRQVTG-IPWKSRHNSA-N	336.432	1.594	30	50	EDEA	
CC1=NO[C@](C)(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)C1	82145583	DYUSXEPBCTYALI-KRWDZBQOSA-N	326.356	1.288	30	50	EDEA	
COc1ccc([C@@H]2c3c([nH]c(=S)[nH]c3=O)NC(=O)[C@H]2C#N)cc1	221274709	GTTJVGQTQGSPIB-UWVGGRQHSA-N	328.353	1.665	30	50	EDEA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)Cn1ccc(C)c(C#N)c1=O	163836361	KRLXUGVFCMITOK-UHFFFAOYSA-N	326.312	1.884	30	50	EDEA	
CC[C@H]1OCCC[C@H]1C(=O)N1CCN(c2ccc(C#N)cn2)CC1	277187625	HPYTYAUJTABCJS-HZPDHXFCSA-N	328.416	1.807	30	50	EDEA	
CO[C@@H]1C[C@@H](c2nncn2C)N(CCOc2ccccc2C#N)C1	344526527	WPWQDUZBFOHTDC-CABCVRRESA-N	327.388	1.528	30	50	EDEA	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1O	100052923	KHTBMMZXYROMDM-GKPCPYIKSA-N	326.352	1.932	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCn3cnc(C(=O)OCC)c3C2)N=N1	2325900184	OAFWXNPIDZWWFX-UHFFFAOYSA-N	343.387	1.758	30	50	EDEA	
CO[C@@H]1[C@H]2C[C@@H]3CN(/C(O)=N/[C@@H]4CCO[C@]5(CCOC5)C4)[C@@H]1[C@H]3C2	329537731	MGXHLPJMSRQVTG-WLDKFQNGSA-N	336.432	1.594	30	50	EDEA	
Cc1cccc(CN2CCN(c3cccc(C#N)n3)C[C@@H]2CCO)n1	72468492	TYAXUVFRVPYRMS-SFHVURJKSA-N	337.427	1.730	30	50	EDEA	
CN(Cc1nccc(N)n1)[C@@H]1CCCN(c2nccnc2C#N)CC1	328620806	ACYPWEZQGAVJRL-CYBMUJFWSA-N	338.419	1.211	30	50	EDEA	
Cc1nnc2ccc(N[C@H]3CCCN(c4ccccc4C#N)C3)nn12	363395345	JCAQBUZWWSBVRC-HNNXBMFYSA-N	333.399	2.385	30	50	EDEA	
CCC#CCN1CCC(c2nnc(CN3CCOCC3)n2C)CC1	77301602	DEWLDSQCUYIJEW-UHFFFAOYSA-N	331.464	1.240	30	50	EDEA	
N#Cc1c(Br)cccc1S(=O)(=O)N1CCC[C@H]1CO	283649745	YDUVYZQQUWVVHI-VIFPVBQESA-N	345.218	1.466	30	50	EDEA	
C=CCN1C[C@@H]2CN(C(=O)NCCc3ccccc3)C[C@]2(C(=O)O)C1	92002641	QMMPFUJCXPLIJY-VQIMIIECSA-N	343.427	1.443	30	50	EDEA	
C=CC[C@@]1(CO)CCCN(S(=O)(=O)c2cn(CC)nc2C)C1	91998027	OOMCPNVUBXBEEH-OAHLLOKOSA-N	327.450	1.551	30	50	EDEA	
CS(=O)(=O)N[C@H]1CCC[C@H]1CNC(=O)c1cccc(CC#N)c1	268332275	FJJOEDQMSXRKCS-GJZGRUSLSA-N	335.429	1.200	30	50	EDEA	
N#Cc1cc(F)cc(S(=O)(=O)N2CCC[C@@H](CC(=O)O)C2)c1	864434320	DYEVPPLJIPUASX-JTQLQIEISA-N	326.349	1.573	30	50	EDEA	
C=CC[C@]1(C(=O)O)CCCN(C(=O)CCN2CCCN(C)CC2)C1	107660343	DFAGGVAQTSGMCU-SFHVURJKSA-N	337.464	1.284	30	50	EDEA	
N#Cc1c(Cl)cccc1S(=O)(=O)NC1(c2nnc[nH]2)CCC1	225548625	OWYLREJZQJKBPB-UHFFFAOYSA-N	337.792	1.687	30	50	EDEA	
N#Cc1ccccc1OCCN1CCC[C@@H]1c1nc(C(N)=O)no1	328638548	PDGBOVGIQUBZRR-GFCCVEGCSA-N	327.344	1.256	30	50	EDEA	
N#Cc1ccc(NC(=O)N2CCCN(C(=O)C3CCC3)CC2)cn1	95502553	GBDHLZSIYNIIQP-UHFFFAOYSA-N	327.388	1.820	30	50	EDEA	
C/N=C(/NCc1ncnn1C)N(C)CCOc1cc(C)cc(C)c1	86665257	WUOZYQWQEOCHBH-UHFFFAOYSA-N	330.436	1.518	30	50	EDEA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/n2nnnc2N)o1	440706	QNSSOMXGMIIZDL-VIZOYTHASA-N	329.276	1.314	30	50	EDEA	
CC[C@@H](COC)N/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1cc(C)no1	328642567	RCTYZMOATKMEBK-IHRRRGAJSA-N	342.415	1.824	30	50	EDEA	
C=CCOCC(=O)N(Cc1nccn1CC)[C@H]1CC12CCNCC2	435555198	DQAHJCPITIPGDI-HNNXBMFYSA-N	332.448	1.576	30	50	EDEA	
N#Cc1ccc(CNC(=O)CN2CC[C@@H](Oc3ccncc3)C2)cc1	376556346	YRGDMNDFVOKYPC-GOSISDBHSA-N	336.395	1.723	30	50	EDEA	
C#CCCC1(CCNC(=O)C[C@H]2CCCC[C@]23NC(=O)NC3=O)N=N1	2325900305	SZDYPXPOPUNATJ-PXAZEXFGSA-N	345.403	1.227	30	50	EDEA	
C=CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CCC)c(=O)n1C	10329979	PBZINEWJUSYBGO-NSHDSACASA-N	330.392	1.250	30	50	EDEA	
N#C[C@@H]1CSCCN1C(=O)CCCNC(=O)NC1CCCCC1	342221268	PYFMALFRQPZUBF-CQSZACIVSA-N	338.477	1.866	30	50	EDEA	
Cn1ccnc1[C@@H](N/C(O)=N/[C@H]1CCCC[C@@H]1O)C1CCOCC1	329341221	OTOYINJUAPXTJI-KKUMJFAQSA-N	336.436	1.695	30	50	EDEA	
C#C[C@@H](NC(=O)NCC[C@](O)(c1nccn1C)C(F)(F)F)C(C)C	253428470	LBTXHYJQDOJZBT-RISCZKNCSA-N	346.353	1.517	30	50	EDEA	
C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)NC)nc2c1=O	72431942	UTUSDLAXGBNNFD-UHFFFAOYSA-N	338.367	1.717	30	50	EDEA	
COCCOc1ccc(C#N)cc1NC(=O)N1CC[C@@](C)(C(=O)O)C1	263041182	LYLPEMBRNAXZCJ-QGZVFWFLSA-N	347.371	1.912	30	50	EDEA	
COCCN1CCC[C@]2(CCN(C(=O)c3ccc(C#N)cc3)C2)C1=O	92004712	SOXKJXDGIZSAJN-LJQANCHMSA-N	341.411	1.659	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)N1CC[C@@]2(CCCN(CC3CC3)C2=O)C1	92028319	MOZUTWJFJQMOCM-IBGZPJMESA-N	340.427	1.761	30	50	EDEA	
CC(C)c1cc(N2CCC(n3cnc(C#N)n3)CC2)nc(N(C)C)n1	1875262498	XDEMFSJBSCXHHF-UHFFFAOYSA-N	340.435	1.971	30	50	EDEA	
C#Cc1cccc(N[C@H](C)C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)c1	1875273691	FXEQWKKCORMANG-ATZDWAIDSA-N	341.455	1.526	30	50	EDEA	
C#CCCC1(CCC(=O)N2C[C@@H](C(=O)OC)[C@H]([C@H]3CCOC3)C2)N=N1	2325892755	APQMESGYILHAAW-SOUVJXGZSA-N	347.415	1.626	30	50	EDEA	
O=C(C[N+]12CCN(CC1)CC2)Nc1ccc(Br)cc1	2295970	QVJHJIYHHRGAJA-UHFFFAOYSA-O	325.230	1.534	30	50	EDEA	
C=CCN1C(=O)N[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C1=O	4843344	FWFQRBKVLBCVRB-ZDUSSCGKSA-N	345.252	1.552	30	50	EDEA	
C=CCNS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC(C)C)cc1	6704158	YUMGXOUPOQOFPD-GFCCVEGCSA-N	326.418	1.443	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2[C@H](C(N)=O)C[C@@H]3CCCC[C@@H]32)cc1	229766425	OSWXCGUXEDAZOV-QEJZJMRPSA-N	333.413	1.365	30	50	EDEA	
Cc1cnn(C2(C(=O)O)CCN(C(=O)c3cccc(C#N)c3)CC2)c1	72431006	NNEZHCVCZCZQIW-UHFFFAOYSA-N	338.367	1.779	30	50	EDEA	
N#C[C@H]1CN(C(=O)NCc2cccnc2)C[C@@]12C(=O)Nc1ccccc12	378259103	BOQCJNOOZATVMQ-IFXJQAMLSA-N	347.378	1.637	30	50	EDEA	
N#Cc1ccccc1OCC(=O)N1CCOC[C@@H]1[C@H]1CCC[C@H]1O	286566973	ZWRDEYFWBFYUKX-BZUAXINKSA-N	330.384	1.325	30	50	EDEA	
N#Cc1ccsc1C(=O)N[C@@H]1CCCN(c2nccnc2O)C1	328650275	VNAHJWMMLXQTDS-LLVKDONJSA-N	329.385	1.514	30	50	EDEA	
C#CCO[C@@H](C)C(=O)N(C)C[C@@H]1CCc2nc(C(F)(F)F)cn2C1	952994351	CMAIRYMWSRVOHA-RYUDHWBXSA-N	343.349	1.961	30	50	EDEA	
Cc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2c[nH]c(C#N)c2)oc1C	886056848	QQPYQIDRUYGZIP-ZFWWWQNUSA-N	345.378	1.834	30	50	EDEA	
CCN1CCO[C@@H](CNc2cnccc2C#N)[C@@H]1c1nccn1C	886094897	GTNMXIWCMSWQJZ-JKSUJKDBSA-N	326.404	1.561	30	50	EDEA	
C/N=C(/O)NCC(=O)N1CCC(/N=C(/O)c2cc(C)oc2C)CC1	330500573	PTABAGGMUCUYRL-UHFFFAOYSA-N	336.392	1.325	30	50	EDEA	
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)Cc2ccccn2)cc1	223709558	VLRLMKPSPQAQMW-QZTJIDSGSA-N	337.379	1.848	30	50	EDEA	
CCOP(=O)(OCC)C(=NOC(=O)c1ccccc1)C(N)=O	254840999	LSOSQOMIDHNCAE-UHFFFAOYSA-N	328.261	1.908	30	50	EDEA	
CC1(C)CC(=O)C=C(C(=O)N[C@@H]2CCCN(Cc3ccccn3)C2)O1	12305248	XWWIPEHRWOKNHN-OAHLLOKOSA-N	343.427	1.814	30	50	EDEA	
CCn1ncnc1C(=O)N1CCCC[C@H](NC(=O)[C@@](C)(C#N)CC)C1	1875359523	HEFKBQOOJOOWEF-SUMWQHHRSA-N	346.435	1.349	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2C[C@H](Cn3cccn3)C[C@H]2O)N=N1	2325892985	ZQHAFLWYUKNCLB-RRFJBIMHSA-N	329.404	1.495	30	50	EDEA	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCn3c(C(N)=O)cnc3C1)C2	67460218	RFJJLDCMTVOIMP-SGTLLEGYSA-N	328.416	1.707	30	50	EDEA	
CC(C)c1nc2n(n1)C[C@H](/N=C(/O)c1cn([C@@H]3CCOC3)nn1)CC2	330013498	AAECBUMKRZCSQG-VXGBXAGGSA-N	345.407	1.274	30	50	EDEA	
CC(C)c1ccc(C#N)c(N2CC[C@]3(CCCN(CCO)C3=O)C2)n1	91551523	YLTMRLGCXGMMBL-LJQANCHMSA-N	342.443	1.888	30	50	EDEA	
Cc1cc(C[C@@H]2CN(c3nc(C)c(C)c(C)c3C#N)C[C@H]2O)n[nH]1	1704302054	ADIHUHGSBDFQNK-RHSMWYFYSA-N	325.416	1.950	30	50	EDEA	
CN1CC(=O)OB(/C=C/c2cccc(Br)c2)OC(=O)C1	169794878	GOIXELDMCMWCRK-AATRIKPKSA-N	337.966	1.522	30	50	EDEA	
N#Cc1ccc(CN2CC[C@H](Nc3ncnc(N)c3Cl)C2=O)cc1	225492311	BDIVNFIPPDUBFL-LBPRGKRZSA-N	342.790	1.797	30	50	EDEA	
C#CCCC1(CCC(=O)NC2CCN(CC(=O)N(C)C)CC2)N=N1	952883704	YVHKVAQZQBZIGA-UHFFFAOYSA-N	333.436	1.011	30	50	EDEA	
CCN1C(=O)C[C@@H](CNCc2cc(C#N)n(C)c2)[C@@H]1c1cccnc1	886066085	YPCUWHLIJIZDIJ-LPHOPBHVSA-N	337.427	1.991	30	50	EDEA	
CO[C@@H]1C[C@H](c2ncc[nH]2)N(CC(=O)N(C)C2(C#N)CCCCC2)C1	888077683	PBGBTQSFOSGELW-HUUCEWRRSA-N	345.447	1.856	30	50	EDEA	
OC1=NC[C@@H]2CN(/C(O)=N/CCc3cc(F)c(F)c(F)c3)CCN12	329504023	LAZTWVVHBUXJGA-SNVBAGLBSA-N	342.321	1.474	30	50	EDEA	
C=CC[C@@H]1N(C(=O)c2ccc(S(N)(=O)=O)cn2)CCCC1(C)C	330678505	LYXXWQGHNOHTPL-AWEZNQCLSA-N	337.445	1.936	30	50	EDEA	
CC(=O)Nc1c[nH]nc1[C@H]1CCCN(Cc2cc(C#N)n(C)c2)C1	370621938	JKXLZONVGUSHDJ-AWEZNQCLSA-N	326.404	1.958	30	50	EDEA	
C[C@]1(C2CCN(c3c(F)cc(C#N)cc3F)CC2)NC(=O)NC1=O	374206116	CRNZYKQEZXETKO-MRXNPFEDSA-N	334.326	1.651	30	50	EDEA	
CN1CCN(C(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	169936746	CDLWYEGACFMAKG-UHFFFAOYSA-N	344.264	1.302	30	50	EDEA	in-vitro
Cn1cnc(C/N=C(/O)N2CCC[C@@H](c3n[nH]c(C4CC4)n3)C2)n1	329354115	VFNRREQWZKGRMI-LLVKDONJSA-N	330.396	1.104	30	50	EDEA	
CNC(=O)[C@]12CCOC[C@H]1CN(c1nc(C)c(C#N)cc1Cl)C2	952849941	ISXQEAYQWPMHIN-WBMJQRKESA-N	334.807	1.504	30	50	EDEA	
NC(=O)CN1C(=O)c2ccccc2/C1=N\OCc1ccc2c(c1)CCC2	1875258913	JWPQVYPYOKOQJC-ZBJSNUHESA-N	349.390	1.995	30	50	EDEA	
OCC#Cc1ccc(CN[C@@H]2CCCN(c3ncccn3)C2)s1	55211649	ISHYRKXNRZAIGT-CQSZACIVSA-N	328.441	1.641	30	50	EDEA	
C[C@@H]1CN(/C(O)=N/[C@H](c2cccnc2)C2CC2)C[C@@H](C)S1(=O)=O	329804201	KDISGUABWVNLST-JMSVASOKSA-N	337.445	1.954	30	50	EDEA	
CCn1cc(-c2cc(-c3cc(C(=O)O)[nH]n3)nc(N)c2C#N)c(C)n1	71765158	QUZXUVCSMNZUAU-UHFFFAOYSA-N	337.343	1.816	30	50	EDEA	
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)NCCCC(=O)O)o2)cc1	252483640	FGHSIGUPEQPWFX-UHFFFAOYSA-N	349.368	1.665	30	50	EDEA	
CC(C)(C)[C@@H](C#N)NC(=O)c1cccc([C@]2(C)NC(=O)NC2=O)c1	164369074	CTYQLCCHUWGZCZ-PXAZEXFGSA-N	328.372	1.409	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(c2ncc(C#N)cc2Cl)C1	886065357	ARJIJBGBEUFPNT-HNNXBMFYSA-N	332.795	1.309	30	50	EDEA	
CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3ccc(C#N)cn3)CC2)O1	1775957794	NRFKUXSXXRSWDT-JKSUJKDBSA-N	328.416	1.805	30	50	EDEA	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1Cl	6645455	RCCVHLXGDZTRFP-JFEKIERCSA-N	341.776	1.745	30	50	EDEA	
C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCC)c1=N	100309687	KXGCKSDADYPZNY-UHFFFAOYSA-N	337.383	1.454	30	50	EDEA	
CO[C@]1(C)CCCN(/C(O)=N/[C@@H]2CCCN(c3ccnn3C)C2)C1	328589047	ZPYHVFYXGALARZ-RHSMWYFYSA-N	335.452	1.804	30	50	EDEA	
CN(CC1(O)CCOCC1)/C(O)=N/[C@H]1CCN(c2ccccc2)C1	328588869	YARMONIKSJLUPZ-HNNXBMFYSA-N	333.432	1.653	30	50	EDEA	
CN(C)C[C@@H](O)c1cc2n(n1)CCN(C(=O)c1cccc(C#N)c1)C2	223470308	YXGZCGZQLYPYLR-QGZVFWFLSA-N	339.399	1.006	30	50	EDEA	
C=CC[C@@]1(C(=O)O)CCCN(S(=O)(=O)N2CCCCCC2)C1	91416681	NTDGQCRTMVIFOW-OAHLLOKOSA-N	330.450	1.850	30	50	EDEA	
O=[S@@+]1(O)C[C@@H]2[C@H](C1)NC(=S)N2c1cccc(Br)c1	334158099	PJJYYDDOWKKSNN-VHSXEESVSA-P	348.267	1.867	30	50	EDEA	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C=C[C@@H]4C[C@H](O)[C@H]2[C@@H]43)cc1	257346395	AQQNTIQCLJWVOB-RSOGFSJMSA-N	332.425	1.832	30	50	EDEA	
COCCc1noc(CCN/C=C2/C(=O)Oc3ccccc3C2=O)n1	824462385	PAGLULCTMIEDAQ-ZRDIBKRKSA-N	343.339	1.076	30	50	EDEA	
N#Cc1cc(Cl)ccc1N1CC[C@@H](S(=O)(=O)NC2CC2)C1	301780667	ITDIPZHPIKHQMD-CYBMUJFWSA-N	325.821	1.872	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(Cc2ccc(F)c(C#N)c2)C1	888077426	APDNEEYRDGERPH-QGZVFWFLSA-N	329.379	1.395	30	50	EDEA	
N#Cc1ccc(CN2CC[C@@H](NC(=O)CC3CC(CN)C3)C2=O)cc1	2325797604	HUWAMMYPNLKHBX-OFLPRAFFSA-N	340.427	1.150	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@]2(C)Oc3ccccc3NC2=O)N=N1	2325887516	YYDVEQCXQRNSNZ-INIZCTEOSA-N	326.356	1.858	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)N=N1	2325890987	KLGIXPZZMVOJIA-HIFRSBDPSA-N	342.403	1.021	30	50	EDEA	
CC(=O)Oc1ccc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1	4832712	HYNHMLWTOYNSAH-UHFFFAOYSA-N	343.295	1.997	30	50	EDEA	
Cc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccccc32)cc1C	100575386	RTWSHSCDGZFXPP-UHFFFAOYSA-N	329.381	1.938	30	50	EDEA	
CS(=O)(=O)N(C1CCC1)[C@H]1CCCN(c2nccnc2C#N)CC1	328640845	QGMSEPJAADDTIV-AWEZNQCLSA-N	349.460	1.521	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)N1CCC(C)(C)S(=O)(=O)CC1	366705143	AYARKHPECUAOLE-UONOGXRCSA-N	344.477	1.576	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)cc1	284637301	UDJCHEBIXALOHD-JKSUJKDBSA-N	327.384	1.301	30	50	EDEA	
CC(C)Cn1ncc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)c1C(C)C	611227990	UKXVHEOLOULFTJ-UHFFFAOYSA-N	344.419	1.675	30	50	EDEA	
COc1ccc(OC)c(N2C(=S)N[C@@H]3C[S@@+](=O)(O)C[C@@H]32)c1	334158095	PFKMXCBTMCXRMX-KOLCDFICSA-P	329.423	1.122	30	50	EDEA	
N#Cc1cnn(CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1	295381803	QDZQXENXQMGDEH-UHFFFAOYSA-N	327.388	1.549	30	50	EDEA	
CCN1CCN(C(=O)CC2CCN(c3ccc(C#N)nc3)CC2)CC1	267427763	VUONQAKWEOIGCG-UHFFFAOYSA-N	341.459	1.724	30	50	EDEA	
CC(=O)N1CCC[C@@H](C(=O)CSc2[nH]c(=N)c(C#N)cc2C#N)C1	1875355688	FHRUJTBAZMFHEI-LLVKDONJSA-N	343.412	1.157	30	50	EDEA	
N#CCC(=O)N1CCCC[C@@H]1c1n[nH]cc1I	1775998246	CQHGGDLDZCDRBZ-SECBINFHSA-N	344.156	1.982	30	50	EDEA	
COc1ccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c(OC)c1	4947125	QLOKSMCRLVXNHJ-RGVLZGJSSA-N	343.387	1.776	30	50	EDEA	
CCn1ccnc1[C@@H]1CCCCN1S(=O)(=O)N(C)C[C@H](C)C#N	253397336	WXZLRVMEVNBRJP-KGLIPLIRSA-N	339.465	1.766	30	50	EDEA	
CCn1ccnc(N2CCC(NCc3ccc(C#N)s3)CC2)c1=O	328649280	UWIMDNQPJHYDQT-UHFFFAOYSA-N	343.456	1.955	30	50	EDEA	
Cc1cc(/C(O)=N/[C@H]2CCCN(c3nccn(C)c3=O)C2)cc(O)n1	328641154	QJWXEYIZSNMJAL-ZDUSSCGKSA-N	343.387	1.163	30	50	EDEA	
C=CCNC(=O)c1ccc(N2CC(C)(C)O[C@@]3(CCOC3)C2)nc1	280270304	OTNWKHIQKBOIME-SFHVURJKSA-N	331.416	1.772	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCOC3(CCOCC3)C2)o1	216548515	SPRJYGDFFYNMEJ-AWEZNQCLSA-N	347.411	1.860	30	50	EDEA	
C/C(=N\NS(=O)(=O)c1ccc(F)cc1)c1c(O)cc(C)oc1=O	17071191	AAHOQYQCQJNPPT-CXUHLZMHSA-N	340.332	1.495	30	50	EDEA	
CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1C(=O)COc1ccccc1C#N	287008668	TZSRMKRPPLWBRU-SOLBZPMBSA-N	344.411	1.980	30	50	EDEA	
Cn1nc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)cc1C(=O)O	776428318	XUSLPOAJTITHIC-UHFFFAOYSA-N	340.748	1.444	30	50	EDEA	
CC[C@H]1CN(C(=NC)NCC2(OC)CCOCC2)C[C@H](CC)O1	1875273953	MKOFGWJIHAVGHW-GJZGRUSLSA-N	327.469	1.647	30	50	EDEA	
C=CCN1CC[C@@H](Nc2cccc3c2CCN(S(C)(=O)=O)C3)C1=O	253419656	FCCFZBYFZDKNFY-MRXNPFEDSA-N	349.456	1.203	30	50	EDEA	
NC(=O)[C@H]1Cc2ccccc2CN1Cc1cc(C#CCO)cs1	215775448	JBSDNSDEEPRNMT-QGZVFWFLSA-N	326.421	1.504	30	50	EDEA	
N#Cc1cc2c(nc1N1CCC(N3CCC[C@H]3C(N)=O)CC1)CCC2	372415563	HVMPIUOSIAFTIT-KRWDZBQOSA-N	339.443	1.360	30	50	EDEA	
Cn1cnn(CC(=O)Nc2sc3c(c2C#N)CCCCCC3)c1=O	182663897	DJEBJSHOSBQPHQ-UHFFFAOYSA-N	345.428	1.813	30	50	EDEA	
C#CCN(C)S(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1	192946284	ZRXAVYJYHWIENP-UHFFFAOYSA-N	333.163	1.611	30	50	EDEA	
CCCCn1nc(C(=O)NCc2ccc(C(=O)NO)cc2)ccc1=O	671998469	MLRBGVGJKAIHJO-UHFFFAOYSA-N	344.371	1.092	30	50	EDEA	
Cc1nc(-c2cc3n(n2)CCN(C)C3=O)n(-c2ccc(C#N)cc2)n1	1857666701	DLHLUDQZTKIWOQ-UHFFFAOYSA-N	333.355	1.397	30	50	EDEA	
N#CCC(=O)N1CCC[C@@H](c2n[nH]cc2I)C1	1775993417	QFKRKODLJIBCBT-MRVPVSSYSA-N	344.156	1.634	30	50	EDEA	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)CCNC(C)=O	55133448	XNVBDJSMBUAMTB-UHFFFAOYSA-N	328.372	1.777	30	50	EDEA	
CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2ccn(C)c(=O)c2)cn1	328615962	BFUUXVMCGONISX-GOEBONIOSA-N	330.388	1.827	30	50	EDEA	
Cc1cccc(CC/N=C(/O)N2CCO[C@H](c3nncn3C)C2)c1	328629332	ORLZDAFVKYFORH-HNNXBMFYSA-N	329.404	1.654	30	50	EDEA	
N#Cc1cccc(Cl)c1N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	253433484	XNBXCWYVKMFDJS-CYBMUJFWSA-N	339.848	1.521	30	50	EDEA	
COC[C@H]1CN(C(=O)Cc2ccc(OCC#N)cc2)CC(C)(C)O1	285635162	WVGHQWPTBXLETG-MRXNPFEDSA-N	332.400	1.784	30	50	EDEA	
N#Cc1ccc(F)cc1CN1C[C@H](F)C[C@H]1C(=O)N1CCOCC1	299741073	COURSAUSOQBNAO-CVEARBPZSA-N	335.354	1.469	30	50	EDEA	
Cc1nnc([C@@]23COC[C@@H]2CN(c2ncc(C#N)cc2Cl)C3)o1	685942045	MJAKFEMELVUOTJ-NHYWBVRUSA-N	331.763	1.703	30	50	EDEA	
C=CCCN(C)c1nnnn1Cc1cccc(CN2CCCC2=O)c1	952879074	MMFULPVQCHIELE-UHFFFAOYSA-N	340.431	1.856	30	50	EDEA	
Cn1c(O)nnc1[C@H]1[C@H](C2CC2)CCN1c1ncc(C#N)cc1F	1875399589	DOGGQYGZOJRDOX-WCQYABFASA-N	328.351	1.904	30	50	EDEA	
Cc1cc([C@H](C#N)C(=O)C[C@@]2(C(F)(F)F)CNC(=O)C2)nc(C)n1	1875307913	WFQZNVLKVIKTIP-HZMBPMFUSA-N	340.305	1.728	30	50	EDEA	
C=CCN(Cc1ccccc1OC)C(=O)CCn1ccc(=O)[nH]c1=O	55393105	ZAQNCYKWEKMJFQ-UHFFFAOYSA-N	343.383	1.150	30	50	EDEA	
N#Cc1cc2n(n1)CCN(C(=O)c1cnc(Nc3ccccc3)nc1)C2	65469108	BJIOZBTUJQTEAJ-UHFFFAOYSA-N	345.366	1.944	30	50	EDEA	
C=CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCNCC2)C1=O	67934946	YSOXPHVSJNTZJX-SFHVURJKSA-N	331.391	1.844	30	50	EDEA	
CC/N=C(/O)N1CCC(N(CCOc2ccccc2)CC(=O)O)CC1	328603351	FUKFDQAZTSVNSF-UHFFFAOYSA-N	349.431	1.850	30	50	EDEA	
CCn1ccnc(N2CCC(Nc3cnc(C#N)cn3)CC2)c1=O	328630748	JRMBSAUMQHRTPK-UHFFFAOYSA-N	325.376	1.006	30	50	EDEA	
CC1CC(NC(=O)[C@]23CCOC[C@H]2CN(c2nccnc2C#N)C3)C1	685940656	QSFYRRSDEUUUQQ-OKVUCJKVSA-N	341.415	1.106	30	50	EDEA	
COC(=O)C1=C(C)N/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O	4094623	XYIOEQLJPQJWSK-IZZDOVSWSA-N	333.340	1.673	30	50	EDEA	
N#Cc1nccnc1N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1	1857736488	RBKSEJNAIUYSGK-WMZOPIPTSA-N	342.374	1.280	30	50	EDEA	
Cc1noc(C[C@@]2(O)CCCN(CCOc3ccc(C#N)cc3)C2)n1	888076801	FJYORADYIXOKFK-SFHVURJKSA-N	342.399	1.698	30	50	EDEA	
CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(CCC(=O)N(C)CCC#N)C1	888102956	WQKJKAKBGLXNKS-CABCVRRESA-N	333.436	1.551	30	50	EDEA	
N#CCc1ccc(S(=O)(=O)NCCc2cccc(C(=O)O)c2)cc1	325658927	HGWAZUCFCHPFNL-UHFFFAOYSA-N	344.392	1.972	30	50	EDEA	
Cc1nnc(CN(C)[C@H]2CN(c3cccc(F)c3C#N)C[C@H]2O)o1	328654916	XVKVTIKUUBODIY-LSDHHAIUSA-N	331.351	1.070	30	50	EDEA	
Cc1ccc(CC/C(O)=N/CC(=O)N2CCN3C(=O)CC[C@H]3C2)cc1	328999535	XARBKDRZLSPSGN-INIZCTEOSA-N	343.427	1.717	30	50	EDEA	
N#Cc1c(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)nc2n1CCS2	329573588	RLHKSCAJEJENMX-JTQLQIEISA-N	345.428	1.590	30	50	EDEA	
COc1ccc(/C=N/n2cnnc2)cc1Cn1cc([N+](=O)[O-])cn1	20258717	UNGBHASBGVHZTF-YAXRCOADSA-N	327.304	1.322	30	50	EDEA	
N#Cc1cc(F)ccc1CN1CCC([C@H]2OCC[C@@H]2C(N)=O)CC1	408473644	FTCDZXLCGQBXST-DLBZAZTESA-N	331.391	1.800	30	50	EDEA	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@@H]1CN	168977708	HZPHQXZSRYXQJB-QMTHXVAHSA-N	327.837	1.960	30	50	EDEA	
Cc1ccc(N2CC[C@H](N[C@@H](C(N)=O)c3ccc(C#N)cc3)C2=O)cc1	170644460	NMBKFGAGUSAIDZ-ZWKOTPCHSA-N	348.406	1.788	30	50	EDEA	
N#Cc1cccc(OC2CCN(C[C@H](O)CN3CCCC3=O)CC2)c1	111690226	MZXDSHWKZCMQAF-INIZCTEOSA-N	343.427	1.385	30	50	EDEA	
C[C@]1(NCC(=O)O)CCN(CC(O)=Nc2ccc(Cl)cn2)C1	328605224	MNZOZVZOEDTBOC-AWEZNQCLSA-N	326.784	1.462	30	50	EDEA	
COC(=O)c1ccc2c(S(=O)(=O)N[C@@]3(C#N)CC3(C)C)ncn2c1	952879908	SSMNGBLVIAFQNL-OAHLLOKOSA-N	348.384	1.091	30	50	EDEA	
CCN(C)C(=O)[C@@H](C)NC(=O)C1CCN(c2ccc(C#N)cn2)CC1	1875262132	LEDSFFAFQYOQMW-CYBMUJFWSA-N	343.431	1.153	30	50	EDEA	
Cc1noc(CN2CCCC[C@H](NCc3cc(C#N)n(C)c3)C2=O)n1	888076288	UICINGMAHPWSQE-HNNXBMFYSA-N	342.403	1.259	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCCC(=O)O)[C@@H]1c1cccc([N+](=O)[O-])c1	4870427	WRNLPRVXVLVNFA-CQSZACIVSA-N	348.311	1.744	30	50	EDEA	
CN(Cc1noc(C2CC2)n1)[C@@H]1CCN(C[C@@H](C#N)CCC#N)C1	221796333	UXXLMBBNKJFZBU-UKRRQHHQSA-N	328.420	1.897	30	50	EDEA	
C=CCNc1ccccc1C(=O)NCCN1CCC[C@H](C(N)=O)C1	55392765	QYNXVLWLQYRVKT-AWEZNQCLSA-N	330.432	1.212	30	50	EDEA	
CN/C(=N/Cc1ccnc(O[C@@H]2CCOC2)c1)NCc1ccco1	253418364	WGMQWCSFUGJVKV-OAHLLOKOSA-N	330.388	1.708	30	50	EDEA	
CCN(CC(=O)O)C1CC(/N=C(/O)Cc2ccc3c(c2)OCO3)C1	328629410	IDSGCOWRNBQFQC-UHFFFAOYSA-N	334.372	1.852	30	50	EDEA	
N#Cc1ccc(NC2CCN(C3CCS(=O)(=O)CC3)CC2)nc1	826785033	BLXXDNMRIWJJNH-UHFFFAOYSA-N	334.445	1.407	30	50	EDEA	
N#CCCn1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2F)n1	438765457	IWMVUYBXUJVABS-UHFFFAOYSA-N	338.320	1.435	30	50	EDEA	
N#Cc1ccc(N2CCC(C(=O)N[C@H]3CO[C@@H](C4CC4)C3)CC2)nc1	1875268722	WJMUZQIUXPDGLT-IAGOWNOFSA-N	340.427	1.853	30	50	EDEA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)NCc3ccc(C#N)cn3)nn(C)c21	1875404214	ZVBBIUINNCNNFR-MNOVXSKESA-N	325.372	1.639	30	50	EDEA	
CO[C@@H]1C[C@@H](COc2cccnc2)N(c2nc(C)cc(C#N)n2)C1	886051597	LXJIYJUHVONCMZ-GOEBONIOSA-N	325.372	1.724	30	50	EDEA	
C=CCOc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1	65364502	WXVUQUUXZUANAG-UHFFFAOYSA-N	338.429	1.862	30	50	EDEA	
CC#CC(=O)N1CCC[C@@H](N2CCN(c3ccccc3OC)CC2)C1	67673127	LKTOKLWKHCLFNF-QGZVFWFLSA-N	341.455	1.832	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(Cc2ccc(C#N)cc2OC)CCO1	328630521	JLEGXBMCRUCNAR-INIZCTEOSA-N	327.388	1.752	30	50	EDEA	
CCCN(CCC)S(=O)(=O)N1CCN([C@H]2CC[C@@H](C#N)C2)CC1	330453562	LKEQPWJREBGVFO-CVEARBPZSA-N	342.509	1.663	30	50	EDEA	
C=CC[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cnn(CC(=O)O)c1	656716569	HHHGMVGUPGYLRD-DGCLKSJQSA-N	327.406	1.381	30	50	EDEA	
N#Cc1ccc(CN2CCC[C@@](O)(C(N)=O)C2)c(Br)c1	225479937	MIYQGUIPBLZQTD-AWEZNQCLSA-N	338.205	1.133	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(c2ccc(Cl)cc2C#N)C1	886065772	TUVMGBUHMNQSPN-INIZCTEOSA-N	331.807	1.914	30	50	EDEA	
N/C(=N/O)c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1	8730081	VMXMGNWHYDQFNK-UHFFFAOYSA-N	339.351	1.846	30	50	EDEA	in-vitro
Cc1ccncc1N/C(O)=N/[C@H]1CCCN(c2nccnc2O)C1	328629845	IRYHFIHUGSNKJE-LBPRGKRZSA-N	328.376	1.881	30	50	EDEA	
N#Cc1ncn(CCNC(=O)N2CCOC[C@H]2c2ccc(F)cc2)n1	458770865	XTLZIBQDAZINRH-AWEZNQCLSA-N	344.350	1.072	30	50	EDEA	
CCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1	694972894	VZQGDSUTFIQBMY-UHFFFAOYSA-N	325.239	1.592	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](c3nc[nH]n3)C2)o1	1506422652	AQRJZCLFNLZFAA-LBPRGKRZSA-N	328.372	1.540	30	50	EDEA	
CCn1cc([C@@H]2CN(S(=O)(=O)CCC(C)(C)C#N)CCO2)cn1	225835517	DDFIYSKIWVBDLV-AWEZNQCLSA-N	340.449	1.546	30	50	EDEA	
CO[C@@]1(C(=O)O)CCN(S(=O)(=O)c2cc(Cl)ccc2C#N)C1	863429797	JOZAPQNWJLNTTO-ZDUSSCGKSA-N	344.776	1.076	30	50	EDEA	
CC(=O)N1C[C@@H](NCc2cc(C#N)n(C)c2)CC[C@@H]1C(F)(F)F	886052258	MDCKBSPCNBKRKW-GXTWGEPZSA-N	328.338	1.928	30	50	EDEA	
Cc1nc(NC2CCN(c3nc(N)n[nH]3)CC2)c(Cl)cc1C#N	1775998881	JSPNXOSLQJQZAC-UHFFFAOYSA-N	332.799	1.696	30	50	EDEA	
C#CCCC1(CCC(=O)Nc2nc3n(n2)C[C@@H](C(=O)OC)CC3)N=N1	2325894702	IYFZMPCPKNFADD-NSHDSACASA-N	344.375	1.308	30	50	EDEA	
CC#CCS(=O)(=O)NC(=O)c1cc(F)cc(Br)c1	225525276	FBQZSYNLTNLLJO-UHFFFAOYSA-N	334.166	1.671	30	50	EDEA	
OCCC#Cc1ccc(CN2CCN(c3ncc(F)cn3)CC2)cc1	65426531	YPUIITKBCOAJCB-UHFFFAOYSA-N	340.402	1.672	30	50	EDEA	
Cc1ccc(S(=O)(=O)C[C@H](C)NC(=O)c2c[nH]c(C#N)c2)cc1	129203541	LYEOEXRVTZMDLV-LBPRGKRZSA-N	331.397	1.787	30	50	EDEA	
Cn1cc(CN[C@@H]2CC(=O)N(C3CC3)[C@H]2c2ccnn2C)cc1C#N	284545428	NJTADMOLPGAKCE-CRAIPNDOSA-N	338.415	1.224	30	50	EDEA	
Cc1cc(NC(=O)[C@@H]2CN(C)C[C@H]2C(F)(F)F)nn1CCC#N	299741496	FHXQUWJQWJGUCY-GHMZBOCLSA-N	329.326	1.784	30	50	EDEA	
CCN1CCN(C(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1	202022859	NDFDGLGYGBPOHY-UHFFFAOYSA-N	344.264	1.764	30	50	EDEA	in-vitro
CC1(C)C[C@@]1(C#N)NS(=O)(=O)c1sncc1Br	1775992484	SUQDJYJPJBIGKX-VIFPVBQESA-N	336.236	1.876	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC3(C2)OC[C@]2(C(=O)OC)C[C@@H]32)N=N1	2325892759	AYPNCPGBUJDOKV-IUODEOHRSA-N	331.372	1.133	30	50	EDEA	
C=CCN1CC[C@]2(CCC1=O)CN(Cc1nccs1)CCN2C	107409658	OGAYTWIBEIUVIL-QGZVFWFLSA-N	334.489	1.828	30	50	EDEA	
Cc1cnc([C@H](C)/N=C(/O)N2CCO[C@](C)(c3cnn(C)c3)C2)o1	329456537	QGLRXUYPFLGMBN-LRDDRELGSA-N	333.392	1.939	30	50	EDEA	
C/N=C(/NC[C@@H]1C[C@H]2CC[C@H]1O2)N1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1	253428608	MOGPMLATGWCTPH-MCEUPANISA-N	332.492	1.545	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCC(CN)CC2)cc1C(F)(F)F	238037080	FEIAVNHFIBUKQI-UHFFFAOYSA-N	347.362	1.936	30	50	EDEA	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CC[C@@H]3OCCC[C@H]3C2)CC1	242292502	YMVQOJWZNQNWMH-BZSNNMDCSA-N	348.491	1.180	30	50	EDEA	
Cc1cccc(NC[C@H]2CCN([C@H](C)C(=O)N(C)CCC#N)C2)n1	225344468	XTUORLSABZLMKQ-HZPDHXFCSA-N	329.448	1.884	30	50	EDEA	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)CCc1nccs1	268319385	BLMQTQUSGBFMOP-GFCCVEGCSA-N	342.428	1.475	30	50	EDEA	
C#CCCC1(CCNC(=O)C[C@@H]2CCCC[C@]23NC(=O)NC3=O)N=N1	2325900306	SZDYPXPOPUNATJ-SJCJKPOMSA-N	345.403	1.227	30	50	EDEA	
CN(C)c1ncccc1O[C@@H]1CCN(/C(O)=N/Cc2cnn(C)c2)C1	328630278	PSOUZPJRXYUVNU-CQSZACIVSA-N	344.419	1.448	30	50	EDEA	
CC(C)(C)/N=C(/O)CN(Cc1cn2c(n1)CCCC2)S(C)(=O)=O	328634879	UKCCKOGGCHYSIG-UHFFFAOYSA-N	342.465	1.736	30	50	EDEA	
C[C@@H]1CCC[C@@H]1/N=C(/O)N1CC[C@@H](Nc2ccc3nccn3n2)C1	328702385	JPHFBOGYSVWKLD-MCIONIFRSA-N	328.420	2.318	30	50	EDEA	
N#Cc1cnc(NC[C@]2(N3CCOCC3)CCCOC2)c(Cl)c1	363844265	LPMFXTDKLLINTJ-MRXNPFEDSA-N	336.823	1.900	30	50	EDEA	
CN(C)c1ncc(CN2CCO[C@@H](c3cccc(C#N)c3)C2)n1C	331525227	FJINSZUHDLHAEW-QGZVFWFLSA-N	325.416	1.931	30	50	EDEA	
CC(=O)Nc1ccn([C@H]2CCN(c3nc4ccccn4c3C#N)C2)n1	614734814	ZNMOTNIBENBCAM-ZDUSSCGKSA-N	335.371	1.812	30	50	EDEA	
N#Cc1ccc(N2CCN(S(=O)(=O)[C@@H]3[C@H]4CCCC[C@H]43)CC2)nc1	1875289665	HVTDPBCJUPSBIL-QLPKVWCKSA-N	346.456	1.594	30	50	EDEA	
C=CCC(=O)N[C@@H]1CC[C@@H]2CN(C(=O)[C@H]3CN4CCC3CC4)C[C@@H]21	1875340398	ZGUKKOVQUXHYCY-LTIDMASMSA-N	331.460	1.258	30	50	EDEA	
C=CCN(Cc1ccccc1C)C(=O)CN1CCC(C(N)=O)CC1	55403563	XJTCCSNAEXGVEK-UHFFFAOYSA-N	329.444	1.707	30	50	EDEA	
COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2c(c1)nc(C)n2C	170008422	XADPVOPKRANZQQ-UHFFFAOYSA-N	330.193	1.968	30	50	EDEA	
Cc1noc([C@@H]2CN(C(=O)c3c(F)cc(C#N)cc3F)CCN2C)n1	284731693	TYBBWCOHEYUFMN-ZDUSSCGKSA-N	347.325	1.657	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)n1	284823072	VBXNJSVBYCAZDQ-GOEBONIOSA-N	328.416	1.677	30	50	EDEA	
CN(C)C(=O)N1CCN(C(=O)COc2ccc(C#N)cc2)C(C)(C)C1	330709146	NWSNMIJERQLMAD-UHFFFAOYSA-N	344.415	1.541	30	50	EDEA	
Cc1cc(N2CCC[C@@H](NC[C@H](O)c3ccc(C#N)cc3)C2)n(C)n1	819265467	FZJFBTJEQJQLJY-MSOLQXFVSA-N	339.443	1.892	30	50	EDEA	
COc1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1Br	330929913	OFGRPFZIPBCQQA-JTQLQIEISA-N	325.162	1.822	30	50	EDEA	
CN(CCO)S(=O)(=O)c1ccccc1CNc1ccc(C#N)nc1	267446357	DDALRHKMHFCWIA-UHFFFAOYSA-N	346.412	1.178	30	50	EDEA	
C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CCN1	187158064	LLYYSVYTFZSMKK-SECBINFHSA-N	333.335	1.559	30	50	EDEA	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@H]1CN	252719458	HZPHQXZSRYXQJB-YGRLFVJLSA-N	327.837	1.960	30	50	EDEA	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C(=O)O)cn1	914839636	YNLOJTHHRQTIHH-UHFFFAOYSA-N	325.324	1.948	30	50	EDEA	
C#CCN1CCCN(S(=O)(=O)c2cc(F)cc([N+](=O)[O-])c2)CC1	1875368718	LVTHUYKPKGACLB-UHFFFAOYSA-N	341.364	1.064	30	50	EDEA	
CO[C@@H]1CCCCN(CC(=O)NCc2ccc(C#N)c(F)c2)C1=O	886078494	XPSKSAJJOIXWTK-OAHLLOKOSA-N	333.363	1.341	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@](C)(Cc2ccccn2)C(=O)O)N=N1	2325900745	IAGDYOYUNRPTRO-INIZCTEOSA-N	328.372	1.939	30	50	EDEA	
C#C[C@H](NC(=O)NCCN(C)S(=O)(=O)c1cccs1)C(C)C	225593470	AAEJHBXQKJNCIZ-LBPRGKRZSA-N	343.474	1.326	30	50	EDEA	
CC1(C)OB(c2ccccc2N2C[C@H](C(=O)O)CC2=O)OC1(C)C	170007187	GZSZLRCJBIFNIC-LLVKDONJSA-N	331.177	1.423	30	50	EDEA	
Cc1nnc([C@H]2CN(C(=O)[C@@H](C)Oc3cccc(C#N)c3)CCO2)o1	328610353	HJBAGXDCDQNQQQ-IAQYHMDHSA-N	342.355	1.617	30	50	EDEA	
COc1ccccc1S(=O)(=O)C[C@H](O)COc1ccc(C#N)cc1	1399251	DBRBTNYFELUUKN-CQSZACIVSA-N	347.392	1.780	30	50	EDEA	
COc1nccc(N2C[C@@H](NC(C)=O)[C@H](c3ccc(C)o3)C2)c1C#N	91663461	RFTITULGQZXCHF-HUUCEWRRSA-N	340.383	1.972	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)N[C@H]1CCOC[C@@H]1Oc1ccccn1	1565510929	LBKKZWSUYMPYOB-ZFWWWQNUSA-N	326.356	1.258	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NC[C@H](O)CN2CCCCCC2)o1	1506403258	XCXUDVMUPKPJMT-HNNXBMFYSA-N	348.443	1.369	30	50	EDEA	
CC(C)C1=NO[C@@H](C(=O)N2CCCN(c3nccnc3C#N)CC2)C1	1772804849	VNWLJAUSUMQJLD-OAHLLOKOSA-N	342.403	1.188	30	50	EDEA	
CC1(C)NC(=O)CC[C@H]1NS(=O)(=O)c1ccc(C#N)c(F)c1	489884852	KHMVGVKOZYGRHE-GFCCVEGCSA-N	325.365	1.033	30	50	EDEA	
CCn1cc(O[C@@H]2COC[C@@H]2NCc2cc(C#N)n(C)c2C)cn1	888094517	YEKANHMAZRMDDN-DLBZAZTESA-N	329.404	1.358	30	50	EDEA	
CO[C@@H](C)c1nc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cs1	2325863321	DNKZYFUKHGWIGY-ZETCQYMHSA-N	348.413	1.745	30	50	EDEA	
Cn1cnc2nc(NC3CCN(c4ncccc4C#N)CC3)ncc21	2356138883	RSEQTKCAVPHWRK-UHFFFAOYSA-N	334.387	1.711	30	50	EDEA	
N#Cc1cc2c(=O)n(C[C@H](O)c3ccccc3Cl)ccc2[nH]c1=O	67896115	HNKDJQIYSBLLDG-HNNXBMFYSA-N	341.754	1.948	30	50	EDEA	
Cn1cncc1[C@@H]1C[C@H](/N=C(/O)c2cnc3[nH]c(O)nc3c2)CCO1	329401578	BLRNUKHINNLXMS-MFKMUULPSA-N	342.359	1.622	30	50	EDEA	
N#Cc1ccsc1N1CC[C@H](N2CCC3(CCOC3=O)CC2)C1=O	370228656	YBLJCJVDGCDUJD-ZDUSSCGKSA-N	345.424	1.754	30	50	EDEA	
CN1CCN(C[C@H]2CN(Cc3ccc(C#N)cc3F)CCO2)CC1	377562670	WFGRJMOPHAGNAM-KRWDZBQOSA-N	332.423	1.146	30	50	EDEA	
C[C@H](O)[C@H]1CCN(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)C1	612362576	FPQVJLKQSXCUJY-ZFWWWQNUSA-N	343.431	1.334	30	50	EDEA	
Cn1c(=O)n(C2CCCCC2)c(=O)n1-c1cc(C#N)cc(F)c1O	1875320444	DQROYGFPYXTQGQ-UHFFFAOYSA-N	332.335	1.559	30	50	EDEA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)CN(C)c1ccc(C#N)cn1	247965990	GLMWTDQNUAZEIE-IAGOWNOFSA-N	341.459	1.865	30	50	EDEA	
Cc1noc(CC/N=C(/O)N2CCC[C@@H](Cc3noc(C)n3)C2)n1	329167709	IJDNOPDRGSQYRB-LBPRGKRZSA-N	334.380	1.481	30	50	EDEA	
CC/N=C(/O)c1ccc(C)c(N2C(=O)[C@H](CCC(=O)OC)N=C2O)c1	328595285	QCZKQSAUSYIJNX-LBPRGKRZSA-N	347.371	1.902	30	50	EDEA	
N#CC1(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC3CCNCC3)C2)CC1	72427405	DXIRKJGNFHCPDP-JKSUJKDBSA-N	344.459	1.129	30	50	EDEA	
N#Cc1c[nH]c(C(=O)NC[C@@H](c2cccnc2)N2CCOCC2)c1	584887407	PDYQEBSDKMNWRG-INIZCTEOSA-N	325.372	1.085	30	50	EDEA	
CN1CCC(OCC(=O)N2CCC[C@](C#N)(c3ccccn3)C2)CC1	824791554	CLOIPYYTFNLUMU-LJQANCHMSA-N	342.443	1.576	30	50	EDEA	
N#Cc1cc(=N[C@@H]2C[C@H](Cn3cccn3)C[C@H]2O)c2ccccc2[nH]1	1875398725	CIFFXNGMOWMWID-MJXNMMHHSA-N	333.395	1.976	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)N=N1	1875381303	QBYQAGJOVQHEIW-IHRRRGAJSA-N	342.399	1.408	30	50	EDEA	
CO[C@@H]1CCN([C@H]2CCC[C@H]2N(C)C(=O)c2ccc(C#N)n2C)C1	886093688	AQDKYHCSXQZVEW-OAGGEKHMSA-N	330.432	1.611	30	50	EDEA	
CCn1cc(O[C@@H]2CCC[C@@H]2NC(=O)c2cnn(C)c2C#N)cn1	888095002	OSLZMYQWJSUMEC-DZGCQCFKSA-N	328.376	1.238	30	50	EDEA	
C#CCCC1(CCC(=O)N2C[C@@H](C(=O)OC)CC23CCOCC3)N=N1	2325892862	LMSXPLAFAYFWJU-AWEZNQCLSA-N	347.415	1.913	30	50	EDEA	
C=C(C)COc1ccccc1C(=O)NCCN1CCC[C@H](C(N)=O)C1	55153623	XNSQLYMNMSXJGP-HNNXBMFYSA-N	345.443	1.569	30	50	EDEA	
C[C@H]1CCCN(/C(N)=N/CCS(=O)(=O)c2ccc(F)cc2)C1	153427154	NZOOBVJKRLRGQR-LBPRGKRZSA-N	327.425	1.646	30	50	EDEA	
CC(C)n1cc([C@@]2(O)CCN(c3nc4ccccn4c3C#N)C2)nn1	284685133	XPFDGDLQSJLZNQ-QGZVFWFLSA-N	337.387	1.476	30	50	EDEA	
C=CCCC(=O)N1CCC(c2nnc(Cn3cccn3)n2C)CC1	91585662	LCBIYZPNDIVPFP-UHFFFAOYSA-N	328.420	1.732	30	50	EDEA	
N#Cc1ccc(C(=O)N2C[C@H](CO)[C@H](CN3CCCCC3)C2)cc1	91907077	HGSGVQPMOSGLLP-QZTJIDSGSA-N	327.428	1.725	30	50	EDEA	
Cc1cccnc1NCCNC(=O)c1ccc(C#CC(C)(C)O)o1	952967046	YRNOJBLXDUTAPK-UHFFFAOYSA-N	327.384	1.947	30	50	EDEA	
N#Cc1cc(Br)ccc1N1CCC[C@](O)(c2cnn[nH]2)C1	793978289	GKPWPEQIPNTTDU-CQSZACIVSA-N	348.204	1.927	30	50	EDEA	
Cc1ccc2nc(N3C[C@@H](C(=O)N4CC(C#N)C4)CC3=O)sc2c1	1857731646	NNGIFHOVJLFSIT-LBPRGKRZSA-N	340.408	1.940	30	50	EDEA	
COc1ccccc1OCC(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1	8573076	MMNWYNLFQLEYMJ-UHFFFAOYSA-N	345.311	1.846	30	50	EDEA	
CCS(=O)(=O)N[C@@H](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	170006579	CRKXEUKYAMWSSB-LBPRGKRZSA-N	339.266	1.986	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)N[C@@H]1CCOC[C@H]1Oc1ccccn1	219566463	LBKKZWSUYMPYOB-UKRRQHHQSA-N	326.356	1.258	30	50	EDEA	
CN1CCN(Cc2cc(C#N)n(C)c2)C[C@@H]1c1nc(C2CC2)no1	285530084	PCRUBRJMLCQWAL-OAHLLOKOSA-N	326.404	1.646	30	50	EDEA	
C[C@H](OC[C@H]1CCCO1)C(=O)N1CCN(c2ncccc2C#N)CC1	299342416	FHTFGKDLNGMUAL-GOEBONIOSA-N	344.415	1.186	30	50	EDEA	
C[C@@H]1OCC[C@@]12CN(/C(O)=N/CCc1cccc(C#N)c1)CCO2	328588100	TVKJCVYLHJLYQL-KBXCAEBGSA-N	329.400	1.895	30	50	EDEA	
CCCN(Cc1ccc(C#N)cc1)S(=O)(=O)Cc1noc(C)n1	1363764089	FHMYOQLAKBWHDU-UHFFFAOYSA-N	334.401	1.992	30	50	EDEA	
Cc1cccn(C/C(O)=N/[C@H]2CCCN(c3nccnc3O)C2)c1=O	328656540	ZKWLHIZBTTUHIX-ZDUSSCGKSA-N	343.387	1.278	30	50	EDEA	
N#Cc1ccc(C(F)(F)F)nc1N1CCC(c2nc(=O)[nH][nH]2)CC1	281036509	UZEYVCSYXFKXSA-UHFFFAOYSA-N	338.293	1.767	30	50	EDEA	
Cc1nccn1C[C@@H]1CCCN1CC(=O)NCc1cccc(C#N)c1	371875177	YXKNGEHTSJOXHX-SFHVURJKSA-N	337.427	1.844	30	50	EDEA	
Cc1[nH]c(CN2CCCn3nc([C@H](O)CN(C)C)cc3C2)cc1C#N	219105167	FXHBUIUGNHZBDR-GOSISDBHSA-N	342.447	1.392	30	50	EDEA	
C=CCN1C[C@@H](C(=O)N2CCC(N3C[C@H](C)O[C@H](C)C3)CC2)CC1=O	820474890	WPKNGFCTILTTQH-XHSDSOJGSA-N	349.475	1.121	30	50	EDEA	
N#CCCN(C(=O)CN1CCOCC1=O)C12CC3CC(CC(C3)C1)C2	408515175	MOUWVRUFUDMVTD-UHFFFAOYSA-N	345.443	1.556	30	50	EDEA	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3[C@@H]([C@H]2C)C(C)(C)S3(=O)=O)cc1	5179839	XGRYQBISWWXADB-ZRJCITRHSA-N	344.454	1.910	30	50	EDEA	
O/C(=N/Cc1nccn1CC(F)(F)F)N1CCO[C@]2(CCOC2)C1	329902525	PMERUVLVDXELLH-CYBMUJFWSA-N	348.325	1.351	30	50	EDEA	
C=CC[C@@H](C)NC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)cc1	952877377	PBHMLYLZWVWASY-ZWNOBZJWSA-N	346.836	1.060	30	50	EDEA	
CC1(C)OB(c2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)OC1(C)C	170007043	FEKIQEGUUDXGER-NSHDSACASA-N	331.177	1.423	30	50	EDEA	
Cc1ccc(C#N)c(N2C[C@H](COCC(=O)N(C)C)OC(C)(C)C2)n1	285244109	YTIGHSMNFMDJBF-OAHLLOKOSA-N	346.431	1.350	30	50	EDEA	
N#Cc1ccc(N[C@H]2C[C@@H](c3cc(N4CC[C@H](O)C4)ncn3)C2)nc1	244866456	VWOLXZKZVXEAEV-ZNMIVQPWSA-N	336.399	1.672	30	50	EDEA	
CC[C@H](NC(=O)NCCn1cc(C#N)c(O)nc1=O)c1ccccc1	1371139204	DRHGXLDIVCZDFC-AWEZNQCLSA-N	341.371	1.271	30	50	EDEA	
COc1ccc([C@H]2[C@@H](C)[C@@]3(O)C[C@@](C#N)(C(=O)N3)C2(C#N)C#N)cc1	169298705	LSFCELFCWAUWCH-FJQTWTKGSA-N	336.351	1.181	30	50	EDEA	
N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(F)cn2)CC1	123180632	VEMNQOPYTZAEIR-UHFFFAOYSA-N	326.335	1.841	30	50	EDEA	
CO[C@H]1C[C@@H](CNc2nc(C)cc(C#N)n2)N(c2cc(C)ncn2)C1	952851414	ZULPYKANHCUQQL-GJZGRUSLSA-N	339.403	1.461	30	50	EDEA	
CN(C)[C@@H]1C[C@@H](C(=O)NCCCC#N)CN(C(=O)OC(C)(C)C)C1	1775998668	GMULOKGGZNBLBJ-ZIAGYGMSSA-N	338.452	1.594	30	50	EDEA	
C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC	2970148	NDCRLAVYOGNPSA-UHFFFAOYSA-N	334.715	1.110	30	50	EDEA	
CC(=O)N[C@@H]1CC[C@@H](C(F)(F)F)N(C(=O)c2cc(C#N)cn2C)C1	330550224	BWUICGWSCLSGEF-YPMHNXCESA-N	342.321	1.568	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NC[C@@H](O)CN2CCCCCC2)o1	1506403260	XCXUDVMUPKPJMT-OAHLLOKOSA-N	348.443	1.369	30	50	EDEA	
N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CCc3ncnn3C2)CC1	1857701006	NWVZHZXGFKVPHL-HNNXBMFYSA-N	335.411	1.924	30	50	EDEA	
CN1C(=O)CC[C@@H]1/C(O)=N/[C@H]1CCN(C(=O)COc2ccccc2)C1	328695969	UBDRDVZMOIRTTJ-DZGCQCFKSA-N	345.399	1.244	30	50	EDEA	
COc1c([C@@H]2CCCN2CC(=O)N[C@](C)(C#N)C2CC2)c(C)nn1C	257365314	JNSNDBGKQADGND-KBXCAEBGSA-N	345.447	1.683	30	50	EDEA	
N#C[C@@H]1CCC[C@@H]1/N=C(/O)Nc1nc(CN2CCOCC2)cs1	329740821	OGBXPZAMDHEVMX-AAEUAGOBSA-N	335.433	1.993	30	50	EDEA	
CCN1CCO[C@H](CN2CCN(c3ccc(F)cc3C#N)CC2)C1	369697476	QQEOBXHPMFZYFY-KRWDZBQOSA-N	332.423	1.540	30	50	EDEA	
C=CCn1c(-c2ccc(F)cc2)cn2cc(C(=O)NC)nc2c1=O	72425920	NQMSXDDFUHVWGB-UHFFFAOYSA-N	326.331	1.848	30	50	EDEA	
COc1ccc(CN2CCC[C@](O)(Cn3ccnn3)C2)cc1C#N	285393803	FKMJEQSTKWLUHC-QGZVFWFLSA-N	327.388	1.185	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCCC(=O)O)[C@@H]1c1ccc([N+](=O)[O-])cc1	18209742	WTRFHADJZBJIBP-CQSZACIVSA-N	348.311	1.744	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(CCCOc2cccc(C#N)c2)CCO1	328639065	PKEOUWCPLRRWJH-INIZCTEOSA-N	327.388	1.529	30	50	EDEA	
COc1nn(C)cc1N=C(O)N1CCOC[C@@H]1[C@H]1CCC[C@@H]1OC	329076857	CIAXMIZHRKTROT-BNOWGMLFSA-N	338.408	1.490	30	50	EDEA	
COc1cccc(C2(C(=O)N3CCN(C4CC4)[C@H](C#N)C3)CC2)c1	375802345	SQJAAOVACXROMJ-MRXNPFEDSA-N	325.412	1.926	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCC2CC2)c1	219807567	DCSNYBVAGBVHFW-HZPDHXFCSA-N	336.413	1.421	30	50	EDEA	
C[C@]12CCCN1C(=O)N(C1CCN(c3ccc(C#N)cn3)CC1)C2=O	241470706	NXGMVRZDLDUXSR-GOSISDBHSA-N	339.399	1.739	30	50	EDEA	
C=CCN1C[C@H]2CN(C(=O)c3ccccc3N(C)C)C[C@@]2(C(=O)O)C1	1565510956	RPGHPWCUCCIMJW-LIRRHRJNSA-N	343.427	1.397	30	50	EDEA	
C[C@H](C[S@](C)=O)N(C)[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O	192776561	LIXAOUYXVNXJJA-SVLHDBBDSA-N	333.457	1.752	30	50	EDEA	
COc1ccc(Br)c(CS(=O)(=O)NC2(C#N)CC2)c1	252503758	VGQYLSCCRLYWOU-UHFFFAOYSA-N	345.218	1.933	30	50	EDEA	
CCN1CCC[C@@H]1CN/C(N)=N/C[C@@](C)(O)c1ccc(F)cc1F	267473268	YOXNMHSTSWAPCV-CXAGYDPISA-N	340.418	1.561	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(C(=O)c2ccc(F)c(C#N)c2)C1	886094976	JBSKBJLZLZSVBX-KRWDZBQOSA-N	343.362	1.036	30	50	EDEA	
Cn1ccc(N2CC[C@@H](N[C@H]3C[C@H](c4ccc(C#N)cc4)C3)C2=O)n1	2325777351	YRXWYZPOQYJBJL-BRWVUGGUSA-N	335.411	1.933	30	50	EDEA	
CCN(CC)c1ccc(CNS(=O)(=O)N(C)C[C@@H](C)C#N)cn1	225705987	LPWUQDHFQKTKCQ-ZDUSSCGKSA-N	339.465	1.354	30	50	EDEA	
CON(C)C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1Cl	170006762	CMIRAEJOXAFYGO-UHFFFAOYSA-N	326.589	1.668	30	50	EDEA	
COc1ccc(-c2csc(C3=C(N)N(CCCO)CC3=O)n2)cc1	96318459	HLWYOFDDGIAGTE-UHFFFAOYSA-N	345.424	1.713	30	50	EDEA	
CC[C@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1ccccc1C#N	18101990	UWZDPNQYSIIYKZ-NSHDSACASA-N	329.385	1.733	30	50	EDEA	
N#Cc1cccc([C@@H]2CN(c3ccnc(S(N)(=O)=O)c3)CCO2)c1	1875275259	LXGHLFWCKCKCOU-HNNXBMFYSA-N	344.396	1.179	30	50	EDEA	
C#CCN1CCC[C@H](NS(=O)(=O)c2ccc(F)c(F)c2F)C1	885513864	IMAGIUVEXOYJNJ-JTQLQIEISA-N	332.347	1.480	30	50	EDEA	
Cc1nn(C)c(=O)c(C(O)=Nc2cc([C@H]3CCCOC3)nn2C)c1C	329869322	YQPKNFPDOLTFHS-LBPRGKRZSA-N	345.403	1.661	30	50	EDEA	
COCCN(C)C[C@@H]1CN(c2cc(C)c(C#N)c(C)n2)C[C@@H]1CO	91725897	FIJJNFINXRPXLK-HZPDHXFCSA-N	332.448	1.193	30	50	EDEA	
CO[C@@H]1C[C@H](c2ncc[nH]2)N(S(=O)(=O)c2cccc(C#N)c2)C1	888077613	LOVQMIJCDKBDDT-TZMCWYRMSA-N	332.385	1.432	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H]2CCC(=O)N(c3cnn(C)c3)C2)N=N1	2325887427	QHDUURRZCGSPAT-CYBMUJFWSA-N	342.403	1.245	30	50	EDEA	
C/N=C(/O)c1cccnc1N1CCCN(S(=O)(=O)C2CC2)CC1	328753941	SDRNWYPOYQTFED-UHFFFAOYSA-N	338.433	1.020	30	50	EDEA	
C=C(C)COc1cccc(C(=O)N2CCn3nc(CO)cc3C2)c1	217139006	KLDFVKXMCGFYEF-UHFFFAOYSA-N	327.384	1.986	30	50	EDEA	
N#Cc1cc(N2CCC[C@@H](O)C2)cc(N2CCC[C@H](O)C2)c1[N+](=O)[O-]	242106172	WHOAYUNKVDPIHU-CABCVRRESA-N	346.387	1.389	30	50	EDEA	
N#Cc1ccc(Cl)c(C(=O)N[C@H]2CCC(=O)N[C@@H]2[C@@H]2CCCO2)c1	888095603	UGKUZWBURHKLHK-DZKIICNBSA-N	347.802	1.768	30	50	EDEA	
C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC=C)c1=N	100627455	SEWYKSNNQWFRLI-UHFFFAOYSA-N	349.394	1.539	30	50	EDEA	
CCOC(=O)N1CCN(C/C(O)=N/c2nnc(CC)s2)CC1	20706966	QOLOYWOTKGVQIS-UHFFFAOYSA-N	327.410	1.463	30	50	EDEA	
C=CCO[C@@H](C)C(=O)N[C@@H]1CCC[C@H]1CNC(=O)[C@@H](C)OCC=C	252674299	SAIYXLOCOCTBRZ-FXUDXRNXSA-N	338.448	1.570	30	50	EDEA	
Cc1cccc(S(=O)(=O)N2CCO[C@@H](c3cnn(C)c3)C2)c1C#N	151247395	PTEGNTGCXMMKOC-OAHLLOKOSA-N	346.412	1.362	30	50	EDEA	
N#C[C@H]1CCC[C@@H]1NC(=O)Nc1nc(CN2CCOCC2)cs1	332900592	OGBXPZAMDHEVMX-YPMHNXCESA-N	335.433	1.789	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)NCCN2CCC[C@@H](CO)C2)c1	828711063	ALELGJINBIAFIK-QGZVFWFLSA-N	344.455	1.243	30	50	EDEA	
O=C([C@@H]1CCCO1)N1CCCN(Cc2ccc(C#CCO)cc2)CC1	1772812148	CEYUKILPZLUPHD-IBGZPJMESA-N	342.439	1.244	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	19882027	ISFDBCXWOCEZII-AWEZNQCLSA-N	333.344	1.441	30	50	EDEA	
N#Cc1ccc(-n2nc(CC(N)=O)nc2[C@@H]2CCn3nccc3C2)cc1	1857713712	FADLOZLESBDRKC-CYBMUJFWSA-N	347.382	1.093	30	50	EDEA	
Cc1noc([C@H](N/C(O)=N/C[C@@H]2CCCCO2)C2CCOCC2)n1	328637994	WFZUCIBSTYWSJM-UONOGXRCSA-N	338.408	1.918	30	50	EDEA	
CC(C)(C)OC(=O)N1CC(C#CC(=O)N2CC[C@]3(CCOC3)C2)C1	1875335448	KYHWHEMPIJFIOF-SFHVURJKSA-N	334.416	1.496	30	50	EDEA	
N#Cc1cc2cccnc2nc1N[C@@H]1C[C@@H](Cn2cccn2)C[C@H]1O	1875399326	WEADXYIMUQQTDU-DAXOMENPSA-N	334.383	1.950	30	50	EDEA	
Cc1cc(C#N)ccc1C(=O)N1CCC([C@@H]2CC[C@H](C(N)=O)O2)CC1	1775957685	IBDQTIMALCTDMD-DLBZAZTESA-N	341.411	1.752	30	50	EDEA	
C#CCCC1(CCNC(=O)C2(NC(=O)Cc3ccccc3)CC2)N=N1	2325901208	YEBJVIOQGRUDIM-UHFFFAOYSA-N	338.411	1.960	30	50	EDEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@@H](C(C)=O)C(=O)[C@]12C	100016131	CUCUKLJLRRAKFN-ADLMAVQZSA-N	344.319	1.500	30	50	EDEA	biogenic,in-vivo
N#Cc1ccccc1NC1CCN(S(=O)(=O)c2ncc[nH]2)CC1	1364915989	MPBCOUCGLCGYQF-UHFFFAOYSA-N	331.401	1.547	30	50	EDEA	
Cc1nc2n(c1C)CCN([C@@H]1CCN(c3ccc(C#N)cc3)C1=O)C2	369262278	AGIJPVAKBXTXFS-QGZVFWFLSA-N	335.411	1.993	30	50	EDEA	
Cc1noc([C@H]2CN(C(=O)c3ccc(F)c(C#N)c3)CCN2C)n1	285497818	LZVVPYJTFSDAPW-CQSZACIVSA-N	329.335	1.518	30	50	EDEA	
C=CCN1C[C@@H](C(=O)NC2CCN(C(=O)C3CCCC3)CC2)CC1=O	952961157	QCTXPNGEWVIYMP-HNNXBMFYSA-N	347.459	1.318	30	50	EDEA	
N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)c2ccc(CO)o2)cc1	1565525745	NNPBWUDBAUKHSI-HOTGVXAUSA-N	342.351	1.610	30	50	EDEA	
C=CCNC(=O)CS(=O)(=O)c1cc(Br)ccc1OC	278507250	DQDNLLHHRUXHJR-UHFFFAOYSA-N	348.218	1.534	30	50	EDEA	
Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2ccc(CC#N)cc2)cn1	862923909	MALQKNISYHGPMH-JKSUJKDBSA-N	326.356	1.062	30	50	EDEA	
N#CCC1(CNC(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)CC1	225481651	RAFILXZEWANHPD-UHFFFAOYSA-N	326.316	1.599	30	50	EDEA	
CSCCONC(=O)CCc1c(C)nc2c(C#N)cnn2c1C	225436175	ZBCRBLUDMHNHPC-UHFFFAOYSA-N	333.417	1.561	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2C[C@@H]2c2cccnc2)cc1	136032460	GSFJUJYOZTVWKH-HUUCEWRRSA-N	327.365	1.562	30	50	EDEA	
N#Cc1cccc(OCCN2CCC[C@@H]2c2nc(C(N)=O)no2)c1	328629446	IFVRHFJYWICIEG-CYBMUJFWSA-N	327.344	1.256	30	50	EDEA	
Cc1ncc(S(=O)(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)cc1C#N	261607153	CYAVEKONMZYECH-GLQYFDAESA-N	349.412	1.668	30	50	EDEA	
Cc1nc(C(=O)N2CCOC[C@@H]2c2c(C)n[nH]c2C)ccc1C#N	378330271	GCCIFUXSFHYHAQ-OAHLLOKOSA-N	325.372	1.815	30	50	EDEA	
N#C[C@@H]1COCCN1C(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1	173117085	GFQZOKSNHINNMT-GDBMZVCRSA-N	342.399	1.681	30	50	EDEA	
C[C@@H]1CC(C(=O)NS(=O)(=O)c2cccc(F)c2C#N)C[C@@H](C)O1	160021869	SHSPIVPGIBKKBI-NXEZZACHSA-N	340.376	1.706	30	50	EDEA	
CN1CCC(CC(=O)N2CCN(c3ccc(C#N)cc3)CC2)CC1	97657353	JRLGSPITZUHWBN-UHFFFAOYSA-N	326.444	1.939	30	50	EDEA	
C[C@H]1CN(c2ncc(Br)cc2C#N)CC[S@](=O)C1	295093678	SMIKUOGWXXWOSY-YYSFKGJASA-N	328.235	1.921	30	50	EDEA	
N#Cc1ccc(CN2CCCC[C@H]2C(=O)N2CCOCC2)cc1F	191986814	VLMQTRLQHASPSW-KRWDZBQOSA-N	331.391	1.911	30	50	EDEA	
C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1	13151423	DWBRQZYYESCGBK-UHFFFAOYSA-N	343.362	1.219	30	50	EDEA	biogenic
C=CCc1cc(C(=O)N2C[C@@H]3CCOC[C@]3(CO)C2)ccc1OC	1857668831	IFZHPFHJIQIDGU-QFBILLFUSA-N	331.412	1.895	30	50	EDEA	
N#Cc1cc2c(nc1N1C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C1)O4)CCCC2	1857714797	MGEXKKNRJILUCT-BUIAKZPTSA-N	325.412	1.808	30	50	EDEA	
COc1ccc(N2CCC[C@@H](O/N=C/c3ccnc(O)n3)C2=O)cc1	2325871253	DRDJPEQIEDOOLU-SKCQWOFPSA-N	342.355	1.737	30	50	EDEA	
CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(N)c([N+](=O)[O-])c1	170008476	DJNHGLLERVTVGQ-UHFFFAOYSA-N	336.153	1.653	30	50	EDEA	
CCC(=O)N1CC[C@H](N[C@@H](C(N)=O)c2ccc(C#N)cc2)[C@H](CC)C1	252678634	GPBFYKGQTWPHKJ-UWWQBHOKSA-N	342.443	1.711	30	50	EDEA	
Cc1nnc(CC/N=C(/O)N2CC[C@H](C(=O)N3CCCC3)C2)s1	329594876	HZGIVMVVWQPHIN-LBPRGKRZSA-N	337.449	1.247	30	50	EDEA	
C=CCOc1cccc(C(=O)N2CC[C@@H]3OCc4cnnn4[C@H]3C2)c1	299763268	YMPPRYINMJBZGO-IRXDYDNUSA-N	340.383	1.829	30	50	EDEA	
CCn1cc(C(=O)NC[C@H]2[C@@H]3CN(Cc4cccc(C#N)c4)C[C@H]23)cn1	977945718	YUZAPXDQNKNHSL-LDLYASANSA-N	349.438	1.882	30	50	EDEA	
C=C(C)CN1CCN(C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)CC1	19731408	UFCXHBGRFURQHO-CQSZACIVSA-N	341.411	1.391	30	50	EDEA	
CCC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	2560806	OYARCVZBPRJTQS-ZDUSSCGKSA-N	348.355	1.689	30	50	EDEA	in-vitro
Cn1cnnc1C[C@@]1(O)CCCN(Cc2cc(C#N)ccc2F)C1	888076832	KZGXEEDFTNIXNS-KRWDZBQOSA-N	329.379	1.395	30	50	EDEA	
C#CC[C@H](NC(=O)Nc1cc2n(n1)CCN(C)C2=O)c1ccccc1	1775994223	YUKVFMXSDZQYQM-AWEZNQCLSA-N	337.383	1.855	30	50	EDEA	
C#CCCC1(CCNC(=O)Cc2csc(N3CCCC3=O)n2)N=N1	2325887394	NMVZCOCYTPXSFC-UHFFFAOYSA-N	345.428	1.894	30	50	EDEA	
Cc1cc(CN2C[C@@H](F)C[C@H]2CN(C)c2cnc(C#N)cn2)on1	328635587	NLUVEDPEZLOPEH-JSGCOSHPSA-N	330.367	1.694	30	50	EDEA	
C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCO[C@@H](Cn2cccn2)C1	229501502	QBEWRQLHYMXEBP-JKSUJKDBSA-N	345.447	1.315	30	50	EDEA	
Cn1cc(CN2CCC[C@@H](CNC(=O)c3ccccn3)C2)cc1C#N	826773263	CJKYNQFSHDTIFU-HNNXBMFYSA-N	337.427	1.934	30	50	EDEA	
NC(=O)C1(C(=O)Nc2cccc(C#Cc3cccc(C(=O)O)c3)c2)CC1	676001174	HLAXHZZUDQZNJZ-UHFFFAOYSA-N	348.358	1.989	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(N(C)C)cc1	19789955	HNOHZUIUIIXOSP-INIZCTEOSA-N	331.416	1.599	30	50	EDEA	
C=CC(=O)N(CC)CC(=O)N1CC[C@@H](N(C)c2cccc(C#N)c2)C1	912255743	OLJVAZWKZVUAOX-QGZVFWFLSA-N	340.427	1.630	30	50	EDEA	
Cc1nc(C#N)cc(N2CC[C@H](NC(=O)c3n[nH]c4ccccc34)C2)n1	1875339778	YICDAMVRQKJEAJ-LBPRGKRZSA-N	347.382	1.542	30	50	EDEA	
COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCC#N)ccc1O	4113740	FEDVIIGBGKIRDP-AWEZNQCLSA-N	331.328	1.486	30	50	EDEA	
CN(CC(=O)N1CCC[C@@H]1[C@H]1CCCN1C)c1ccc(C#N)cn1	248163476	YTCGUDZSANNDCX-HZPDHXFCSA-N	327.432	1.475	30	50	EDEA	
Cc1cc(C#N)nc(NC[C@@H]2CCN(C(=O)Cc3ccccc3)C2)n1	367338899	GLUBTHUEVHMPBU-INIZCTEOSA-N	335.411	2.160	30	50	EDEA	
C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H](O)CCSC)CC2	91678876	RLXSONGCZMDBEF-AWEZNQCLSA-N	340.489	1.518	30	50	EDEA	
O=C(C#CC1CC1)NCc1c[nH]nc1[C@H]1CCN(c2ncccn2)C1	952889463	FEYLPUAZTQBYGV-AWEZNQCLSA-N	336.399	1.223	30	50	EDEA	
N#Cc1ccc(N2CCN(S(=O)(=O)C3[C@@H]4CCCC[C@@H]34)CC2)nc1	1875289664	HVTDPBCJUPSBIL-HUUCEWRRSA-N	346.456	1.594	30	50	EDEA	
C=CCOC(=O)N1CCC[C@@H](N=c2cc(C)[nH]c(C(=O)OC)n2)C1	1875288137	ORBSZSREJJCKQE-GFCCVEGCSA-N	334.376	1.192	30	50	EDEA	
C=C(C)COc1ccc(C(=O)N[C@H]2COC[C@@H]2N2CCOCC2)cc1	55568881	LJIWMTANPXHJSN-ROUUACIJSA-N	346.427	1.471	30	50	EDEA	
Cn1nccc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)C1(O)CCCCC1	328633140	LTIJAYAODRIOSS-ZFWWWQNUSA-N	338.427	1.984	30	50	EDEA	
COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccnn1C	218167334	XKVMQGBBYPEGPU-LBPRGKRZSA-N	340.335	1.958	30	50	EDEA	
N#Cc1ccc(NCC(=O)N2CCOC[C@H]2[C@@H]2CCCC2=O)cc1	331717796	HGQLNSRHAVVVGI-HOTGVXAUSA-N	327.384	1.567	30	50	EDEA	
C#CCCS(=O)(=O)N1CCCC[C@@H]1COC(=O)N1CCCCC1	377341976	JEMZEXOCKWWSEN-OAHLLOKOSA-N	342.461	1.817	30	50	EDEA	
N#Cc1c(F)cccc1OC[C@H](O)CN1C(=O)c2ccccc2C1=O	179075826	LBQMMFCFQYNBND-LLVKDONJSA-N	340.310	1.733	30	50	EDEA	
N#Cc1ccc(CNC(=O)[C@H]2CC(=O)N(Cc3cccnc3)C2)cc1	952871656	AGKLOYWCUUGALV-KRWDZBQOSA-N	334.379	1.618	30	50	EDEA	
C#CCCC1(CCNC(=O)Cc2cc(=O)n(-c3ccccn3)[nH]2)N=N1	2325887276	AHINHFQLZZCFGZ-UHFFFAOYSA-N	338.371	1.185	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2CCN(c3nc(C)cc(O)n3)C2)N=N1	2325894878	VUQPNQLBUCBDRA-CYBMUJFWSA-N	342.403	1.541	30	50	EDEA	
O=[N+]([O-])N=C1N[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)N1	201178	WSUBYCPKWAGBLT-HOTGVXAUSA-N	342.355	1.813	30	50	EDEA	
C=CCNC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	2961244	AZZNRJKILHXOCM-UHFFFAOYSA-N	332.809	1.417	30	50	EDEA	
CS(=O)(=O)O[C@@H]1CCN(C(=O)OCc2ccccc2)C[C@@H]1F	118210568	NJALJABJKAUGCY-QWHCGFSZSA-N	331.365	1.712	30	50	EDEA	
CN(C)c1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)nc(N(C)C)n1	4653781	PFHNAMMWRSXVDY-OQLLNIDSSA-N	330.352	1.358	30	50	EDEA	
C[C@@]1(NCC(=O)O)CCN(C/C(O)=N/CCOc2ccccc2)C1	328603311	FNZGZWSVJVWHKI-QGZVFWFLSA-N	335.404	1.161	30	50	EDEA	
CN(C)c1ncccc1O[C@H]1CCN(C(=O)c2cc(C#N)cn2C)C1	328631451	QYVXIQJBIBUSCM-AWEZNQCLSA-N	339.399	1.651	30	50	EDEA	
N#Cc1cccnc1N1CCC(NC(=O)c2cc(CO)ccn2)CC1	222600093	XQZGNJZYGUZCIY-UHFFFAOYSA-N	337.383	1.239	30	50	EDEA	
CN(C)c1nccc([C@H]2CN(C(=O)C3(C#N)CCCCC3)CCO2)n1	276646913	LTKKBQKRDHTRQJ-OAHLLOKOSA-N	343.431	1.917	30	50	EDEA	
C#CC(C)(C)OC[C@H](O)CN1CCN(c2ccccc2OC)CC1	12381145	BKZSYFPZAIXOAP-MRXNPFEDSA-N	332.444	1.607	30	50	EDEA	
N#Cc1ccoc1S(=O)(=O)N1CCOC[C@H]1CC1CCOCC1	1875396889	WKUCVQKNRJZKGK-CQSZACIVSA-N	340.401	1.357	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2cn([C@H]3C[C@H](C(=O)O)C3)nn2)N=N1	2325901036	RBDVBYYOJZYCRJ-AULYBMBSSA-N	344.375	1.286	30	50	EDEA	
C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1OC	4944802	DCSWTWUTSKSXOV-JTQLQIEISA-N	342.355	1.400	30	50	EDEA	
N#C[C@]12C(=O)NC(=O)[C@]1(C#N)[C@H]1C=C[C@H]2[C@H]2C(c3ccccc3)=C[C@H]21	104284367	JIRRNDLKJLUEHF-IGVQRDAMSA-N	327.343	1.808	30	50	EDEA	
N#Cc1ccc(C[C@H](C#N)C(=O)N2CCC[C@@H](Cn3cncn3)C2)cc1	253421244	TYRUNRARWPJQFI-QZTJIDSGSA-N	348.410	1.771	30	50	EDEA	
CCCCCCCC[C@@H](O)CCC(=O)NCC(=O)N1CCOCC1	253407833	LXQKITVYIIEHNT-MRXNPFEDSA-N	342.480	1.853	30	50	EDEA	
CN(C)C(=O)CCNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1	285244606	WHKXAYRJINTIEA-UHFFFAOYSA-N	346.406	1.508	30	50	EDEA	
CC(=O)N1CCN([C@@H](C(=O)O)c2ccc(C(C)(C)C#N)cc2)CC1	95353816	XTHXCZCVIBLGMR-MRXNPFEDSA-N	329.400	1.778	30	50	EDEA	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1O	239046376	FPTBVGCSCOBTBZ-DPNLBMGJSA-N	338.363	1.788	30	50	EDEA	
CC[C@H]1OCCC[C@@H]1C(=O)N1CCN(c2ccc(C#N)cn2)CC1	277187627	HPYTYAUJTABCJS-JKSUJKDBSA-N	328.416	1.807	30	50	EDEA	
C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O	126062214	UYSJWDBYHBKBBP-KWQFWETISA-N	328.777	1.553	30	50	EDEA	
C=C(Cl)C[C@H](NS(=O)(=O)c1cccc(F)c1OC)C(=O)O	864438853	AGUZHDQGEDPSPK-VIFPVBQESA-N	337.756	1.708	30	50	EDEA	
O=C(N[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O)[C@H]1CO1	1875382684	MBQNFMJVZBNFAR-GHMZBOCLSA-N	330.262	1.206	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC[C@H](OCCN3CCOCC3)C2)N=N1	2325892343	JXNFSSMJPPJLRS-INIZCTEOSA-N	348.447	1.292	30	50	EDEA	
O=S(=O)(Oc1ccccc1/C=N/n1cnnc1)c1ccccc1	2959226	AFOUUBZTICDWFD-VCHYOVAHSA-N	328.353	1.928	30	50	EDEA	
C=CCc1cc(C(=O)NCCCN2CCN(C)CC2)ccc1OC	20727033	BYRFUPHAVYIGGF-UHFFFAOYSA-N	331.460	1.791	30	50	EDEA	
N#C[C@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCCO3)CCN1C1CC1	377666214	DBPGMXYGDOJCDO-MRKPZDFFSA-N	339.395	1.670	30	50	EDEA	
COc1ccc(OC)c(CN(CCO)c2nc(C)cc(C#N)n2)c1	288304424	IEDKCMYEWJTJBA-UHFFFAOYSA-N	328.372	1.673	30	50	EDEA	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	196121963	IXORZMNAPKEEDV-WWSAFQOPSA-N	346.379	1.027	30	50	EDEA	
N#Cc1cccnc1N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1	96141457	YSLSNRZYSSGUQQ-KSSFIOAISA-N	326.400	1.719	30	50	EDEA	
N#CC1(c2ccccc2)CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC1	91754693	JDEJCGYRHSNBKR-AWEZNQCLSA-N	340.383	1.059	30	50	EDEA	
COc1cccc(OC)c1/C=N/N=C1NS(=O)(=O)c2ccccc21	1875253279	RDTLNWUYLYGQRZ-LICLKQGHSA-N	345.380	1.776	30	50	EDEA	
O=C([C@H]1CO1)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1	1875373264	XHNXHCANYQAETD-GFCCVEGCSA-N	331.290	1.794	30	50	EDEA	
N#Cc1nnc2ccccc2c1N[C@@H]1C[C@@H](Cn2cccn2)C[C@H]1O	1875399132	PJPFTAJOWJAOIY-SRCQZFHVSA-N	334.383	1.950	30	50	EDEA	
C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ccc(N2CCCC2)c(C#N)c1	888092921	OKKSRFMQGIQRIL-DOMZBBRYSA-N	326.400	1.555	30	50	EDEA	
COC(=O)c1cc(-c2c(C#N)c(N)nc3c2C[C@H](N)CC3)cs1	71755160	HIOAUXMHCOOJDZ-SECBINFHSA-N	328.397	1.867	30	50	EDEA	
Cc1nsc(N2CCC[C@H](CNC(=O)[C@@H]3CCCN3)C2)c1C#N	333572169	SBQUUPGSSUOARL-OCCSQVGLSA-N	333.461	1.408	30	50	EDEA	
C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@@H]2CC[C@@]21C	226499687	DWOFQSKMCNRNAA-USBNGQNGSA-N	335.429	1.835	30	50	EDEA	
COCCCN1CCC[C@@]2(CCN(c3cccc(C#N)n3)C2)C1=O	91574507	ALQNMMZXKTWUCQ-SFHVURJKSA-N	328.416	1.809	30	50	EDEA	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](C)[C@H]3[C@H]2S(=O)(=O)C3(C)C)cc1	248046927	XGRYQBISWWXADB-YXCITZCRSA-N	344.454	1.910	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](C(F)(F)F)C2)cc1	299739779	AVUTYWGLFIVGPH-GHMZBOCLSA-N	348.302	1.442	30	50	EDEA	
Cc1noc([C@H]2CN(C3CN(c4cccc(F)c4C#N)C3)CCO2)n1	685941154	TUEPONQJJAUWKZ-MRXNPFEDSA-N	343.362	1.651	30	50	EDEA	
C#C[C@@H]1COCCN1C(=O)Cc1nnc(-c2ccccc2OC)o1	857750873	STGDBRDZFBLJNA-GFCCVEGCSA-N	327.340	1.148	30	50	EDEA	
C#CCCC1(CCNC(=O)CCc2c(C)nc3nnnn3c2C)N=N1	2325887398	NUSFPEZNCHWPEI-UHFFFAOYSA-N	340.391	1.151	30	50	EDEA	
CCc1nnc2n1CCN(C1CN(/C(O)=N/C[C@H](C)SC)C1)C2	328633512	MCSKQOKDSCVFPD-NSHDSACASA-N	338.481	1.006	30	50	EDEA	
C=CC[C@@]1(C(=O)O)CCCN(C(=O)CN(C)Cc2ccccn2)C1	91644026	RAVUXXZFMCJXOB-GOSISDBHSA-N	331.416	1.783	30	50	EDEA	
C=CC[C@H](CC)NC(=O)NC[C@]1(N2CCOCC2)CCSC1	252495411	OPXMRQUXUBHLTL-GOEBONIOSA-N	327.494	1.848	30	50	EDEA	
CC(C)(C)OC(=O)N1CC(OC(=O)N2CCSC[C@@H]2C#N)C1	888099841	ZASRFNDVVBYLEW-JTQLQIEISA-N	327.406	1.683	30	50	EDEA	
CC(=O)N1CC[C@H](N[C@H]2CCN(c3ccc(C#N)cc3)C2=O)[C@H](C)C1	252517560	LNDZDRPFHGQCTK-BVGQSLNGSA-N	340.427	1.510	30	50	EDEA	
CCc1nnsc1/C(O)=N/C1CC(N(CC(=O)O)CC2CC2)C1	328629013	HTSUHMQBNBFKSK-UHFFFAOYSA-N	338.433	1.733	30	50	EDEA	
CCN(C[C@H](C)C#N)C(=O)CNc1ccc2c(c1)C(=O)N(C)C2=O	121432098	UYPFMWSMJUVVSV-LLVKDONJSA-N	328.372	1.332	30	50	EDEA	
N#Cc1ccc([C@H](O)CN2CCCN(C(=O)c3ccc[nH]3)CC2)cc1	361900628	QIFORJNABFFFLF-GOSISDBHSA-N	338.411	1.768	30	50	EDEA	
Cc1nc[nH]c1-c1cc(-c2ccccc2OCC(N)=O)nc(N)c1C#N	71479718	FIQRKAIBUILRNQ-UHFFFAOYSA-N	348.366	1.765	30	50	EDEA	
N#C[C@H]1CN(C(=O)NC[C@@H]2CCCN(c3ccccc3)C2)CCO1	333171339	PWZUOTXMOWXOJB-RDJZCZTQSA-N	328.416	1.837	30	50	EDEA	
CN(C)C(=O)COC[C@H]1CN(c2ccc(F)cc2C#N)CC(C)(C)O1	285096089	QIYIIAIOZCTCNU-OAHLLOKOSA-N	349.406	1.786	30	50	EDEA	
COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)c1OC	5608267	AHRQFTFUQDHTAK-XVBMGZJVSA-N	337.357	1.100	30	50	EDEA	
Cc1nnc([C@H]2COCCN2C(=O)[C@H](C)Oc2cccc(C#N)c2)o1	328611146	KOLTVBHLIMTUMU-XHDPSFHLSA-N	342.355	1.617	30	50	EDEA	
N#CCOc1cccc(CC(=O)N[C@@H]2CCC[C@@H]2N2CC[C@H](O)C2)c1	818526981	SGMYELFLZZUDLE-JQHSSLGASA-N	343.427	1.235	30	50	EDEA	
C#CCCN(C)CC(=O)N1CC(C)(c2nnc(-c3ccccn3)o2)C1	952891835	JAHJJIPGNXEOIQ-UHFFFAOYSA-N	339.399	1.187	30	50	EDEA	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	4102250	SEEGHKWOBVVBTQ-NFMPGMCNSA-N	330.380	1.912	30	50	EDEA	biogenic,in-vitro
Cc1cccc(Nc2nnc(SCC(O)=Nc3nn[nH]n3)s2)c1	328599987	VGMYAZJETRYAHN-UHFFFAOYSA-N	348.417	2.484	30	50	EDEA	
COC(=O)c1cc(C#N)c(N2CCC[C@H](N3CCCC3=O)C2)nc1C	71760862	JTWZEGCEOCZRIX-AWEZNQCLSA-N	342.399	1.640	30	50	EDEA	
N#Cc1ccccc1N1CCN(C(=O)[C@H]2CCn3ccnc3C2)CC1	161108795	LQTYRKVUACLSFI-HNNXBMFYSA-N	335.411	1.666	30	50	EDEA	
CC(=O)N1CC2(CCN(c3ccc(C#N)cn3)CC2)C[C@H]1C(=O)O	91780217	VXJVRARVXLIRDA-AWEZNQCLSA-N	328.372	1.245	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N1CCC([C@H](F)C(N)=O)CC1	952847886	CUNIYTMVXBSFFV-RDBSUJKOSA-N	327.400	1.213	30	50	EDEA	
CC(C)OCCS(=O)(=O)N1CCN([C@@H]2CC[C@H](C#N)C2)CC1	330452800	KYBLFRNHECFZTK-LSDHHAIUSA-N	329.466	1.051	30	50	EDEA	
CCCN(CCC)S(=O)(=O)N1CCN([C@@H]2CC[C@H](C#N)C2)CC1	330453565	LKEQPWJREBGVFO-JKSUJKDBSA-N	342.509	1.663	30	50	EDEA	
N#Cc1cccc([C@H]2CN(C(=O)C3(O)CCSCC3)CCO2)c1	371268335	JFLCGJDBXYUVHZ-OAHLLOKOSA-N	332.425	1.716	30	50	EDEA	
CC(C)N1C[C@@H](NC(=O)c2ccc(C#CC(C)(C)O)cc2)CC1=O	221241808	ISKJUUJSCHJBPO-INIZCTEOSA-N	328.412	1.548	30	50	EDEA	
COC[C@H](NC(=O)c1ccc(C#CC(C)(C)O)o1)c1ccnn1C	222592954	QEUARJRIAYRKFV-ZDUSSCGKSA-N	331.372	1.253	30	50	EDEA	
C=CC[C@]1(CO)CCCN(C(=O)c2coc(CN3CCOCC3)c2)C1	91439827	SYSMGURIRXYCBB-IBGZPJMESA-N	348.443	1.903	30	50	EDEA	
CC(C)[C@H](NCC(=O)N(CCC#N)CCC#N)[C@H](O)C(F)(F)F	408516866	BXUDLMBMQOQMDB-STQMWFEESA-N	334.342	1.180	30	50	EDEA	
COCCC(=O)N1CCC(Nc2ccc(C#N)cc2[N+](=O)[O-])CC1	268957674	KEUCHYRNKNAYBL-UHFFFAOYSA-N	332.360	1.906	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccnc(O[C@@H]3CCOC3)c2)N=N1	1875368781	PEUORYZYAXXXOV-CQSZACIVSA-N	328.372	1.945	30	50	EDEA	
Cc1nc([C@@H]2CCCN2S(=O)(=O)c2cc(F)cc(C#N)c2)n[nH]1	1775989601	QLKUQROFBSMOLX-ZDUSSCGKSA-N	335.364	1.650	30	50	EDEA	
C#CCCC1(CCNC(=O)C2CCN(c3cnccn3)CC2)N=N1	2325887077	STBAXTOJKZFPGG-UHFFFAOYSA-N	326.404	1.775	30	50	EDEA	
COCCN1CCC[C@@]2(CCCN2C(=O)c2cccc(C#N)c2)C1=O	2356148422	VLHLXDAFNUGUOT-LJQANCHMSA-N	341.411	1.802	30	50	EDEA	
Cc1cc(N2CCN(c3ncccc3C(N)=O)CC2)nc(C)c1C#N	2356161875	NJOYZZDXDORVAI-UHFFFAOYSA-N	336.399	1.391	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCCC(=O)O)[C@H]1c1ccc([N+](=O)[O-])cc1	4311865	WTRFHADJZBJIBP-AWEZNQCLSA-N	348.311	1.744	30	50	EDEA	
CN(C)c1nc(N2CCN(c3ccccc3)CC2)c(C#N)c(=O)o1	3469991	ZXHHUCWBESRIHA-UHFFFAOYSA-N	325.372	1.299	30	50	EDEA	
Cc1nn(CC(F)(F)F)cc1/C(O)=N/[C@@H]1CCCS(=O)(=O)C1	331042270	FGNVAHYVCVGWGE-SECBINFHSA-N	339.339	1.636	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCO2)N=N1	2325891209	YHAPMZWHAUDIIW-GJZGRUSLSA-N	346.431	1.628	30	50	EDEA	
CC(C)(/C(O)=N/C[C@@]1(O)[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]3[C@H]1[C@@H]5C[C@H]42)N1CCOCC1	328662299	ASCJBHXBUQUXFY-YAWFMJGPSA-N	346.471	1.563	30	50	EDEA	
N#Cc1ccc(OCC(=O)N(CCC(=O)O)C2CCOCC2)cc1	408513265	IZISYQGMQKYWBC-UHFFFAOYSA-N	332.356	1.419	30	50	EDEA	
C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C[C@H](O)C(F)(F)F	408514968	BPNSLISTGDHHDU-WFASDCNBSA-N	327.350	1.988	30	50	EDEA	
O=C1[C@@H]([N+]23CCN(CC2)CC3)CCCN1Cc1ccc(F)cc1F	188631294	BNZLHCFOEKQKGT-KRWDZBQOSA-N	336.406	1.602	30	50	EDEA	
Cn1nnnc1C/N=C(/O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2	328602545	CADQFHUBEMTFPB-CRAIPNDOSA-N	340.431	1.969	30	50	EDEA	
CC1(C)CCCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)[C@@H]1C#N	366749057	CSXAYSLRXYYQBF-CYBMUJFWSA-N	346.431	1.782	30	50	EDEA	
COc1cc(CN2CC[C@@](O)(c3cn(C(C)C)nn3)C2)ccc1C#N	284918226	CIXPFBJWEGXVES-SFHVURJKSA-N	341.415	1.833	30	50	EDEA	
Cc1cc(F)ccc1[C@H]1C(=O)NCCN1C(=O)c1c[nH]c(C#N)c1	185589396	PTNPLZWDWZZBMR-HNNXBMFYSA-N	326.331	1.647	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(C(O)=Nc2cccnc2OC)CCO1	328622826	IRWCUNPTVPWPCU-LBPRGKRZSA-N	332.364	1.321	30	50	EDEA	
C[C@@]1(C#N)CCCN(C(=O)C(=O)N2CCc3cc(N)ccc3C2)C1	1875286404	SPXIDUQIDKTRKP-SFHVURJKSA-N	326.400	1.306	30	50	EDEA	
COC1=C(Br)[C@H](O)[C@](O)(CC#N)C=C1Br	3871415	BGYNLOSBKBOJJD-IUCAKERBSA-N	338.983	1.537	30	50	EDEA	biogenic,in-vitro
CN1CCN(C(=O)[C@@H]2CCCN(c3c(C#N)cccc3C#N)C2)CC1	365054321	QYYAVADTGNVEOM-QGZVFWFLSA-N	337.427	1.420	30	50	EDEA	
CN1CC[C@@H](N2CCC(NC(=O)[C@@]3(C#N)CC34CCCC4)CC2)C1=O	333532177	YJVPPIOAAJKALI-BEFAXECRSA-N	344.459	1.272	30	50	EDEA	
CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccc(C#N)cc1)C2	95390372	NZNASLVYYDAUHP-IAGOWNOFSA-N	348.472	1.261	30	50	EDEA	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3[C@H]([C@H]2C)C(C)(C)S3(=O)=O)cc1	248046922	XGRYQBISWWXADB-CABNGKKXSA-N	344.454	1.910	30	50	EDEA	
C=CCC1(O)CN(c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])C1	1472878140	LHOIENNMAXNBCD-UHFFFAOYSA-N	348.327	1.718	30	50	EDEA	
N#CC1CN(C(=O)[C@H]2CCc3sc(N4CCOCC4)nc3C2)C1	1772818565	UXGOVXONAXYPAL-LBPRGKRZSA-N	332.429	1.067	30	50	EDEA	
CN(C)C(=O)C[C@@H]1CN(Cc2ccc(C#N)c3ccccc23)C[C@H]1O	1875398688	BIJGJXAPKOLYFO-VQIMIIECSA-N	337.423	1.982	30	50	EDEA	
CSc1nc(N2CCC(NS(C)(=O)=O)CC2)c(C#N)s1	1775992228	QOPZUQJNXGOPLV-UHFFFAOYSA-N	332.476	1.255	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC3(CC(=O)Nc4nccn43)C2)N=N1	2325892021	ZBUTWMMENFVECQ-UHFFFAOYSA-N	326.360	1.119	30	50	EDEA	
COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(C#N)cn2)CC1=O	110288974	QYNZBSDFWBNCIG-ZDUSSCGKSA-N	336.351	1.953	30	50	EDEA	
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)Cn1cc(C)c(=O)[nH]c1=O	55310622	LDQWDPGAQNWTFS-HOTGVXAUSA-N	343.427	1.913	30	50	EDEA	
OC[C@@H](CN1CCOCC1)/N=C(/O)CCc1ccc2[nH]ccc2c1	328590007	UYBMQOUUVNZVPK-MRXNPFEDSA-N	331.416	1.750	30	50	EDEA	
Cc1c([C@H]2OCC[C@@H]2NS(=O)(=O)c2ccc(C#N)cc2)cnn1C	332025598	QSRSJKVRLDSPRN-JKSUJKDBSA-N	346.412	1.409	30	50	EDEA	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCC[C@@H](Nc2ccccc2)C1	240626744	HIZWTPLQUFQEHU-GDBMZVCRSA-N	336.461	1.899	30	50	EDEA	
N#Cc1ccc(C(=O)N2C[C@@H](CO)C[C@H](CN3CCCC3)C2)cc1	92096504	KRLUUIZABQEUTR-SJORKVTESA-N	327.428	1.725	30	50	EDEA	
N#CCCN(CC1CC1)S(=O)(=O)c1ccc(C(=O)O)cc1F	184999140	KKKYZZWPJMOJJF-UHFFFAOYSA-N	326.349	1.838	30	50	EDEA	
Cc1c[nH]c(C(=O)N[C@H]2COCC[C@@H]2Oc2ccc(C#N)cc2)n1	1565516631	DTTYBYYEJPGWHW-GJZGRUSLSA-N	326.356	1.556	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC3(CC2)COC(=O)O3)o1	1506400664	WHBLTJKOKRCBFU-UHFFFAOYSA-N	333.340	1.544	30	50	EDEA	
Cc1noc([C@H](N/C(O)=N/C[C@H]2CCCCO2)C2CCOCC2)n1	328637995	WFZUCIBSTYWSJM-ZIAGYGMSSA-N	338.408	1.918	30	50	EDEA	
Cn1ccnc(N2CCC[C@H](NC(=O)c3sccc3C#N)C2)c1=O	328626699	FJDIUHGNRAQIIC-LBPRGKRZSA-N	343.412	1.112	30	50	EDEA	
COCCn1cc(N=C(O)Nc2ccn(-c3ccccc3)n2)cn1	330031891	FQZBZZCOVZKWDS-UHFFFAOYSA-N	326.360	2.373	30	50	EDEA	
N#CCCCS(=O)(=O)N1CCN(Cc2cccc3cc[nH]c23)CC1	1775984776	CQOJSCDTIIZHGW-UHFFFAOYSA-N	346.456	1.919	30	50	EDEA	
C[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC[C@H]1C(=O)O	319041621	UJDOHQWGVJENLT-GXSJLCMTSA-N	342.804	1.943	30	50	EDEA	
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2cccc(=O)[nH]2)cc1	219307555	USZAZZYZHIENQM-HZPDHXFCSA-N	339.351	1.213	30	50	EDEA	
C=C1C/C(=C\C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@@H]23	63252048	FCEVNJIUIMLVML-WOAMMMGJSA-N	333.384	1.113	30	50	EDEA	biogenic,in-vitro
N#CCCOCCN1CCC(c2nccc(N3CCOCC3)n2)CC1	952891799	IIZPMEWWAFDHNK-UHFFFAOYSA-N	345.447	1.423	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccoc2C2(O)CCOCC2)N=N1	1875368560	AGWQNMQCZWUTCI-UHFFFAOYSA-N	331.372	1.973	30	50	EDEA	
C#CCCC1(CCNC(=O)COc2cccc(-n3cnnc3)c2)N=N1	2325900271	RSQBIBWQRHKBDQ-UHFFFAOYSA-N	338.371	1.728	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)NC[C@@H]1C[C@H](F)CN1Cc1nccs1	328657116	ZZUYASGAAFBANH-STQMWFEESA-N	347.419	1.696	30	50	EDEA	
N#Cc1cc(F)c(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(F)c1	446097226	WQIPCYCTYOSRQU-AWEZNQCLSA-N	329.306	1.663	30	50	EDEA	
Cn1nc(C(=O)O)c2c1CCN(Cc1cc(C#CCO)cs1)C2	534581930	VXHXMKBTQODDKA-UHFFFAOYSA-N	331.397	1.082	30	50	EDEA	
N#Cc1n[nH]cc1-c1cccc(C(=O)NCCCN2CCOCC2)c1	299795794	MNEAAWVEEHDJLS-UHFFFAOYSA-N	339.399	1.400	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC(N3CCCNC3=O)CC2)N=N1	952881703	QYYNWUFAIAZSPL-UHFFFAOYSA-N	331.420	1.748	30	50	EDEA	
C#C[C@H]1CCCN(C(=O)[C@H](C)NS(=O)(=O)/C=C/c2ccccc2)C1	1875387179	SKONGIDEFISXLS-QJLHHFGZSA-N	346.452	1.837	30	50	EDEA	
Cn1c(=O)c2c(nc(SCc3ccccc3C#N)n2C)n(C)c1=O	112205	GPIWLDXLOGEKOQ-UHFFFAOYSA-N	341.396	1.135	30	50	EDEA	
C#CCN(C)S(=O)(=O)c1ccc(CNC(=O)CC(C)C)s1	225460594	XKHFIACRSRGHMO-UHFFFAOYSA-N	328.459	1.664	30	50	EDEA	
C=C(C)COc1cccc(C(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2C)c1	55393572	YGOQIHROAIZARW-ZDUSSCGKSA-N	346.383	1.399	30	50	EDEA	
N#CC1(NC(=O)CN2[C@H](C(N)=O)C[C@H]3CCCC[C@@H]32)CCCCCC1	230064483	ZPIDAJDLWGZFCO-PMPSAXMXSA-N	346.475	1.838	30	50	EDEA	
COC(C)(C)C/N=C(/O)N1CC[C@@H](Oc2cccnc2N(C)C)C1	328630172	POBKUUMDJJPGJE-CYBMUJFWSA-N	336.436	1.940	30	50	EDEA	
COCc1csc(N/C(O)=N/[C@@H]2CCCN(S(C)(=O)=O)C2)n1	331224780	AALNJCZLELSNAO-SECBINFHSA-N	348.450	1.039	30	50	EDEA	
C#CCC(CC#C)C(=O)N1CCO[C@H](c2ccnc(N(C)C)n2)C1	377279428	ZTQDEDFRKWSERI-INIZCTEOSA-N	326.400	1.105	30	50	EDEA	
CO[C@H]1C[C@@H](CN(C)Cc2nnc(-c3ccc(C#N)cc3)o2)N(C)C1	284728256	CYUAVFZAZCOCKF-HOTGVXAUSA-N	341.415	1.759	30	50	EDEA	
COC(=O)[C@@H](C)CC(=O)N1CCCN(c2ccccc2C#N)CC1	177584714	LUECEBCHQWCUQR-AWEZNQCLSA-N	329.400	1.796	30	50	EDEA	
N#Cc1cccnc1NC1CCN(C2CCS(=O)(=O)CC2)CC1	826795750	DMUCTBHTFBKUFX-UHFFFAOYSA-N	334.445	1.407	30	50	EDEA	
CNC(=O)c1ccn([C@H]2CCCN(c3nnc(C)c(C)c3C#N)C2)n1	275785674	YWXRGCFLKZNRQJ-ZDUSSCGKSA-N	339.403	1.363	30	50	EDEA	
O=S1(=O)CC[C@H](NC(=S)N/N=C/c2cccc3ccccc23)C1	5007328	VGNOKQURJWLOQW-FBJMNJBLSA-N	347.465	1.825	30	50	EDEA	
O=C(NCC#Cc1cccnc1)[C@H]1CCCCN1Cc1cccnc1	1775988591	PVHZGZWGKYYTNV-LJQANCHMSA-N	334.423	1.999	30	50	EDEA	
N#Cc1ccccc1N1CCN(C(=O)[C@H]2CCn3cncc3C2)CC1	151943655	GZSITPBMJCWKKS-HNNXBMFYSA-N	335.411	1.666	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCC[C@@H](N3CCCS3(=O)=O)C2)s1	331815547	LXXOBGUENAPSAO-LLVKDONJSA-N	339.442	1.260	30	50	EDEA	
COCCN1CCC[C@@]2(CCN(c3ccnc(OC)c3C#N)C2)C1=O	91636723	AUKJKDFQKNXUBA-SFHVURJKSA-N	344.415	1.427	30	50	EDEA	
C[C@H]1CN(C[C@@H]2CN(Cc3ccc(C#N)cc3)C[C@@H]2CO)C[C@@H](C)O1	95376112	YHGREGZYNMMWOF-WOUAJJJCSA-N	343.471	1.708	30	50	EDEA	
N#Cc1ccc(N[C@H]2C[C@@H](c3cc(N4CC[C@@H](O)C4)ncn3)C2)nc1	244866455	VWOLXZKZVXEAEV-QLFBSQMISA-N	336.399	1.672	30	50	EDEA	
Cc1c(Br)cc(S(C)(=O)=O)cc1C(=O)N[C@@H](C)C#N	163137937	WGVYZCSBPGHGFU-ZETCQYMHSA-N	345.218	1.803	30	50	EDEA	
C=C(C)CNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1OC	12385405	FIHMXQGEJNQLBO-OAHLLOKOSA-N	331.416	1.078	30	50	EDEA	
C=CCn1c(C)cn2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc12	4251016	WLKMBJVTHLNCBM-UHFFFAOYSA-N	329.404	1.690	30	50	EDEA	
Cn1ccc(N2CC[C@@H](NC(=O)COc3ccccc3C#N)C2)n1	370922501	KFASIRSWPSDANF-CQSZACIVSA-N	325.372	1.066	30	50	EDEA	
N#CC1(NC(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)CCSCC1	162165193	OPXNNTDSKMGZBT-ZDUSSCGKSA-N	344.440	1.336	30	50	EDEA	
CN(C)c1nccc2c1CN(CC(=O)NC1(C#N)CCCCC1)CC2	1875367579	QHPHWZIYVIHEIF-UHFFFAOYSA-N	341.459	1.848	30	50	EDEA	
Cc1sc2nc(CN3CCN(C(=O)[C@@H]4CO4)CC3)nc(O)c2c1C	1875373002	RLWRJJLPHWALHI-NSHDSACASA-N	348.428	1.057	30	50	EDEA	
N#Cc1ccc(N2CCC[C@@H](NC(=O)[C@H]3C[C@](F)(CO)C3)C2)c(F)c1	2325805415	GYXYYCFQQHMQHY-LBTNJELSSA-N	349.381	1.893	30	50	EDEA	
C#CCCC1(CCC(=O)NC(c2nccn2C)c2nccn2C)N=N1	2325886118	SJYJNMWBHCWLRG-UHFFFAOYSA-N	339.403	1.715	30	50	EDEA	
C#CCCC1(CCC(=O)NCCNC(=O)c2ccc(Cl)cn2)N=N1	2325886881	MRGYOJIYXXRBLY-UHFFFAOYSA-N	347.806	1.937	30	50	EDEA	
CC1=C[C@]2(C#N)C3(N=C(N)[C@]2(C#N)[C@@H](c2ccccc2)N1)OCCO3	6576947	LAOBLBUPVWWWQV-OIISXLGYSA-N	335.367	1.326	30	50	EDEA	
COc1ccc(C#N)cc1CN1C[C@@H](CO)[C@H](c2cnn(C)c2)C1	225534602	UMJXEZZERPQBFI-IRXDYDNUSA-N	326.400	1.508	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)CNC(=O)/C=C/c1ccccc1	225500279	NOZKZCKBJFMDRA-ZCLAENRFSA-N	328.412	1.913	30	50	EDEA	
CN(CCC#N)C(=O)CCN1C[C@@H](O)C[C@H]1c1cc(F)ccc1F	253394828	LQPCUIAPUQFCDL-BBRMVZONSA-N	337.370	1.835	30	50	EDEA	
CN1CCC[C@]2(CCN(S(=O)(=O)c3cccc(C#N)c3)C2)C1=O	67784406	QSPJOOVECKHJNO-MRXNPFEDSA-N	333.413	1.191	30	50	EDEA	
CN(CC1CC(O)C1)S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1	225711821	PPEUDPFNGYGIGI-UHFFFAOYSA-N	348.346	1.968	30	50	EDEA	
COC[C@@H]1CN(S(=O)(=O)c2ccc(F)c(C#N)c2)CC(C)(C)O1	285285454	ZXEYTASOTIYLLM-LBPRGKRZSA-N	342.392	1.512	30	50	EDEA	
Cc1cc(S(N)(=O)=O)sc1C(=O)N[C@@]1(C#N)CCC[C@@H](C)C1	170629600	OBPFQZYJNTVYOC-OTYXRUKQSA-N	341.458	1.906	30	50	EDEA	
N#Cc1ccc(CN2CCCC[C@@H]2C(=O)N2CCOCC2)cc1F	191986808	VLMQTRLQHASPSW-QGZVFWFLSA-N	331.391	1.911	30	50	EDEA	
C=CCN1C[C@]2(C(=O)O)CN(c3nccc4ccccc34)C[C@@H]2C1=O	216781651	CGVDTLJWCKZQGF-BEFAXECRSA-N	337.379	1.770	30	50	EDEA	
C=CCN1CCC[C@H]1C(=O)N1CCC(c2ccn(C)c(=O)c2)CC1	1772808843	CLRRRRALWVVHMK-KRWDZBQOSA-N	329.444	1.742	30	50	EDEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(CCn2cnnc2)C1	1875240688	DRKCISMJUDYBCX-MRXNPFEDSA-N	341.415	1.949	30	50	EDEA	
N#Cc1c(NC(=O)CSc2nncc(=O)[nH]2)sc2c1CCC2	11905427	CSXJPHULWJTOOP-UHFFFAOYSA-N	333.398	1.318	30	50	EDEA	
N#Cc1ccc(N2CC[C@H](C(=O)N3CCn4ccnc43)C2)c(F)c1	1875268456	XYEBSGYAPVKCDL-ZDUSSCGKSA-N	325.347	1.767	30	50	EDEA	
C=CCNC(=S)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1	4821198	PNQJQECZBZVUKS-LLVKDONJSA-N	330.500	1.798	30	50	EDEA	
CCCCN/C(=N/C)[C@@H](C#N)C(=O)Nc1ccc(C(=O)N(C)C)cc1	225503252	DYOSJKATMNXHQB-OAHLLOKOSA-N	343.431	1.885	30	50	EDEA	
N#Cc1ccc(OCCCN2CCC[C@@H]2c2nc(C(N)=O)no2)cc1	328651891	WDRNELUDUPGJHM-CQSZACIVSA-N	341.371	1.646	30	50	EDEA	
CN1CCO[C@H]2CN(Cc3ccc(C#N)cc3Br)C[C@H]21	230095026	OGGAAXSTHARIHU-CABCVRRESA-N	336.233	1.836	30	50	EDEA	
COC[C@@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)CC(C)(C)O1	285031210	NFXMMWHGYPBTIB-HNNXBMFYSA-N	338.429	1.514	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N2CCN3[C@@H](c4ccccc4)COC[C@H]3C2)c1	1529151175	HHBJVBKQPDLYOT-SJLPKXTDSA-N	336.395	1.784	30	50	EDEA	
Cn1cnnc1[C@H]1CN(/C(O)=N/Cc2ccc(F)c(F)c2)CCO1	328645924	ZUSRHLGTYSWSLH-CYBMUJFWSA-N	337.330	1.581	30	50	EDEA	
Cn1nc(CNC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1	950757148	AYCMNRPODXKYQA-UHFFFAOYSA-N	337.229	1.744	30	50	EDEA	
CC(=O)N1CCC[C@H](C(=O)CSc2[nH]c(=N)c(C#N)cc2C#N)C1	1875355689	FHRUJTBAZMFHEI-NSHDSACASA-N	343.412	1.157	30	50	EDEA	
C#CC[C@@H](COC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)C1CC1	2325802919	FNNTWMFHSWUYHH-BBRMVZONSA-N	340.379	1.720	30	50	EDEA	
C#CCCC1(CCC(=O)N=c2ccn([C@H]3CCN(C)C3=O)[nH]2)N=N1	2325899901	CWHZEGGPUNBLTI-LBPRGKRZSA-N	328.376	1.002	30	50	EDEA	
C#CCOc1c(I)cc(C(N)=O)cc1OC	6703969	SNVJIHXTKWPCTG-UHFFFAOYSA-N	331.109	1.411	30	50	EDEA	
CC1(C)N=C(O)N(Cc2noc(CC/C(O)=N/C3CCCC3)n2)C1=O	329544816	GIBXUBKCLPKKAA-UHFFFAOYSA-N	349.391	1.936	30	50	EDEA	
Cn1ccnc(N2CCC[C@H](/N=C(/O)C[C@H]3CCCCO3)C2)c1=O	328624824	CPTZJKLKTHDJCF-UONOGXRCSA-N	334.420	1.665	30	50	EDEA	
CN(C)CCN1C[C@@]2(CCCN(c3cccc(C#N)n3)C2)CCC1=O	72424237	LIOVGYTWCHKEGE-IBGZPJMESA-N	341.459	1.724	30	50	EDEA	
CCN1CCN(C2CCN(C[C@H](O)c3ccc(C#N)cc3)CC2)C1=O	372010566	PFRRYUHZWYDFFW-SFHVURJKSA-N	342.443	1.814	30	50	EDEA	
CN(C(=O)NC1CCN(CC#N)CC1)[C@@H]1CCCc2c1cnn2C	610988344	MBDSBIIDOWMUIO-OAHLLOKOSA-N	330.436	1.427	30	50	EDEA	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCS	83254031	NKLWGDQDZRFINM-UHFFFAOYSA-N	338.466	1.714	30	50	EDEA	
CC(=O)N1CCC2(CC1)CCN(c1ncccc1C#N)C[C@@H]2CO	97288866	DRFKFFNBXIQJFN-MRXNPFEDSA-N	328.416	1.401	30	50	EDEA	
CC(C)[C@@H](CO)NC(=O)N[C@H]1CCCN(c2ccccc2C#N)C1	195535672	IAOYBGPMECCCOF-JKSUJKDBSA-N	330.432	1.843	30	50	EDEA	
CCCc1cc(=O)[nH]c(/N=C(/N)Nc2ccc3c(c2)OCCO3)n1	5126849	IKKQWLFCISKHDW-UHFFFAOYSA-N	329.360	1.552	30	50	EDEA	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CC[C@H](O)[C@H](CO)C1	1857736439	PDYIJTOOSHWCIR-GUYCJALGSA-N	327.384	1.023	30	50	EDEA	
Cc1cc(S(=O)(=O)NCc2ccc(C#N)cn2)cc(C(=O)O)c1C	806566406	FFLDCHRTZHIMMB-UHFFFAOYSA-N	345.380	1.747	30	50	EDEA	
N#Cc1ccc(C[C@@H](C#N)C(=O)N2CCC[C@H](Cn3cncn3)C2)cc1	253421245	TYRUNRARWPJQFI-ROUUACIJSA-N	348.410	1.771	30	50	EDEA	
CCN(C[C@@H](C)C#N)C(=O)CN1CCN(C)C[C@H]1c1ccccc1	242106319	WIRVVYPFMWAPBO-WMZOPIPTSA-N	328.460	1.983	30	50	EDEA	
CO[C@@]12CC[C@H](OCCO)C[C@@H]1N(C(=O)c1cccc(C#N)c1)CC2	426740585	SBVOQWWEHIFRLR-JENIJYKNSA-N	344.411	1.719	30	50	EDEA	
C=CCOC[C@H](NC(=O)[C@@H]1C[C@H]1c1cccc(F)c1F)C(=O)O	263000567	MHDKXLNHOXISNN-LOWVWBTDSA-N	325.311	1.840	30	50	EDEA	
CC(C)c1ccc(N[C@H]2CCCN(C(=O)C[n+]3cc(O)on3)C2)cc1	11821463	XEBGNXGEPFDHDS-INIZCTEOSA-O	345.423	1.894	30	50	EDEA	
N#CCOc1ccc(CC(=O)N[C@@H]2CCC[C@@H]2N2CC[C@@H](O)C2)cc1	818525394	PZLCSCIMEXYMRV-NXHRZFHOSA-N	343.427	1.235	30	50	EDEA	
N#CC1(NC(=O)CN2CCC[C@@H]2c2nccc(=N)[nH]2)CCCCC1	1875367486	HQSLXWTVDDETDH-CYBMUJFWSA-N	328.420	1.369	30	50	EDEA	
Cc1ocnc1C(=O)NC[C@H]1CN(c2cccc(C#N)n2)CCCO1	888103561	MYFLYKCJONFARP-AWEZNQCLSA-N	341.371	1.275	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1	343165771	USBWOHLCMOEKFI-DZGCQCFKSA-N	347.371	1.589	30	50	EDEA	
C[C@H](C/N=C(/O)N[C@@H]1CCO[C@@H](c2cncn2C)C1)N(C)C1CC1	328626167	LLDLZASJXHKBIJ-XJKCOSOUSA-N	335.452	1.627	30	50	EDEA	
N#Cc1cccc(OCCN2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)c1	284473779	AMQJDSBQPOENQV-ZWKOTPCHSA-N	343.427	1.539	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H]31	244719150	LXYMPVBGLASBCK-OJFNHCPVSA-N	337.335	1.982	30	50	EDEA	
CS(=O)(=O)OCC[C@@H]1CN(C(=O)OCc2ccccc2)CCO1	263623381	GYIVISHBHFTIBQ-CQSZACIVSA-N	343.401	1.390	30	50	EDEA	
O=C([C@H]1CCCO1)N1CCCN(Cc2ccc(C#CCO)cc2)CC1	1772812149	CEYUKILPZLUPHD-LJQANCHMSA-N	342.439	1.244	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCn3ncc(C(=O)O)c3[C@@H]2C)N=N1	2325900292	SMHLQDRAZOFDPI-NSHDSACASA-N	329.360	1.840	30	50	EDEA	
CN1C(=O)C[C@@H](CNc2ccc(Cl)c(C#N)n2)[C@@H]1c1cnn(C)c1	328608388	AFYRAGSMNDSLGD-MGPLVRAMSA-N	344.806	1.972	30	50	EDEA	
Cc1ccccc1C/N=C(/O)CN1CCO[C@H](c2nncn2C)C1	328628675	HMEYDUBANYRIHT-HNNXBMFYSA-N	329.404	1.654	30	50	EDEA	
Cn1ccc(N/C(O)=N/C[C@@H]2CCc3nc(C(F)(F)F)cn3C2)n1	328626691	LYXNJFIQVFAXKK-VIFPVBQESA-N	342.325	2.224	30	50	EDEA	
C=CCn1c(SCc2cnc(C3OCCO3)s2)n[nH]c1=O	253425527	DGBFGYPLEXHXML-UHFFFAOYSA-N	326.403	1.552	30	50	EDEA	
COc1ccc(CN[C@@H]2CCN(C(=O)c3ccncc3)C2)cc1C#N	363853663	GBWXNQHYOHLUON-QGZVFWFLSA-N	336.395	1.966	30	50	EDEA	
CC(=O)[C@@H]1[C@H](c2cccnc2)c2c(C)[nH]c(=O)c(C#N)c2C[C@]1(C)O	223882436	JZGZUQUVLQAEMQ-LMMKCTJWSA-N	337.379	1.594	30	50	EDEA	
N#Cc1cc(F)c(S(=O)(=O)N2[C@H]3CC[C@H]2[C@H](C(=O)O)C3)c(F)c1	263509291	WXWQKQWJQWCSSC-SBMIAAHKSA-N	342.323	1.463	30	50	EDEA	
Cn1nccc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)Nc1ccnn1C	328639059	PKALCWJJMONTCU-AAEUAGOBSA-N	335.387	1.092	30	50	EDEA	
O/C(=N/CC1(O)CCOCC1)NC1CCN(CC(F)(F)F)CC1	330574367	FMFBYZUTDOIMJQ-UHFFFAOYSA-N	339.358	1.058	30	50	EDEA	
C=C(C)CN(C)Cc1cnc(S(C)(=O)=O)n1C[C@H]1CCCO1	55306927	ORPUXECXZKBXED-CQSZACIVSA-N	327.450	1.474	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CC[C@@H](OCc3ccncc3)C2)cn1	253416228	DPEBYEHVXRNPEI-OAHLLOKOSA-N	344.396	1.328	30	50	EDEA	
Cn1ncc2c1C[C@H](C(=O)N1CC(Oc3ccc(C#N)cc3)C1)CC2	366961743	WZHZKNBIFBEOOS-CQSZACIVSA-N	336.395	1.686	30	50	EDEA	
CC(C)[C@@H]1C[C@H](/N=C(/O)c2cccc(CS(N)(=O)=O)c2)CCO1	330646275	ZCHOUKWDZDXEJS-CABCVRRESA-N	340.445	1.983	30	50	EDEA	
N#Cc1ccccc1CN1CCCN(S(=O)(=O)N2CCCC2)CC1	97137078	QZGOEFPTUPCURJ-UHFFFAOYSA-N	348.472	1.407	30	50	EDEA	
Cc1c(C(=O)N2CCC3(CC2)OCCC[C@H]3O)cnc(O)c1C#N	91435108	MYGIEVRXHOJJTN-CQSZACIVSA-N	331.372	1.113	30	50	EDEA	
CO[C@]1(C(=O)O)CCN(S(=O)(=O)c2cc(Cl)ccc2C#N)C1	863429795	JOZAPQNWJLNTTO-CYBMUJFWSA-N	344.776	1.076	30	50	EDEA	
C=C(C)COc1cccc(CN2CCN(C(=O)c3nc[nH]n3)CC2)c1	55168890	WFZBYQUNBLQWBL-UHFFFAOYSA-N	341.415	1.718	30	50	EDEA	
COc1cc(OC)nc(N2CCN(Cc3cccc(C#N)c3)CC2)n1	65458460	YLQHYOLNDHGKOO-UHFFFAOYSA-N	339.399	1.688	30	50	EDEA	
CC(C)[C@@H]1OCCC[C@H]1Nc1ccnc(N2CCO[C@@H](C#N)C2)n1	328647608	UCNNDCHYUGQAJE-LZWOXQAQSA-N	331.420	1.821	30	50	EDEA	
N#Cc1ccc(CN2CCCN(C(=O)[C@@H]3CCCO3)CC2)cc1F	364471173	FTEPLCNDZCJKBN-KRWDZBQOSA-N	331.391	1.911	30	50	EDEA	
Cc1nn(C)c(C)c1[C@@H]1COCCN1C(=O)c1ccc(C#N)nc1	364728477	SSYSADUVXBSMQL-HNNXBMFYSA-N	325.372	1.517	30	50	EDEA	
Cc1cc(C)c(C#N)c(-c2cccc(C(=O)NC[C@@H](O)CO)c2)n1	426656924	JDBGYQGLPPJHFZ-OAHLLOKOSA-N	325.368	1.320	30	50	EDEA	
COCCN1C[C@@H](CN2CCN(c3ccccc3C#N)CC2)CC1=O	299756903	DIWXHPYPHSUMQB-MRXNPFEDSA-N	342.443	1.175	30	50	EDEA	
CN1C[C@@H]2C[C@H](N(C)Cc3cc(C#CCO)cs3)C[C@@H]2CC1=O	1704344420	PTJYWJTVQKNRPE-OWCLPIDISA-N	332.469	1.781	30	50	EDEA	
Cc1c[nH]c(C#N)nc1=N[C@H]1C[C@@H](Cn2cc(Cl)cn2)C[C@@H]1O	1857531461	XWAIHIAIVOJCLM-WXHSDQCUSA-N	332.795	1.180	30	50	EDEA	
N#Cc1cccc(-c2nccn2[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c1	1857715610	ZQBNXYUEYPCWAE-SQNIBIBYSA-N	338.411	1.818	30	50	EDEA	
C=CC(=O)N(CC)CC(=O)N1CCN(c2ccsc2C#N)CC1	912300729	UXDCPSNDBBLCBE-UHFFFAOYSA-N	332.429	1.303	30	50	EDEA	
COc1ccccc1-c1noc(C2CCN(C(=O)[C@@H]3CO3)CC2)n1	1875372252	BCTKDIANULEUIY-AWEZNQCLSA-N	329.356	1.850	30	50	EDEA	
C[C@]1(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3c2ccc(C#N)nn2)CCCO1	1875406080	WPWMXSUIXZGVRT-BASYENTBSA-N	341.415	1.533	30	50	EDEA	
CCO[C@H]1C[C@H](N(C)S(=O)(=O)c2cccnc2C#N)C12CCC2	253433386	WJGJDYIKQCVNGH-GJZGRUSLSA-N	335.429	1.921	30	50	EDEA	
C[C@H](C#N)CN(C)S(=O)(=O)NC[C@@H](O)c1ccc2ccccc2c1	282764569	VPZNWLNNDLOLES-CXAGYDPISA-N	347.440	1.799	30	50	EDEA	
CC(C)n1cc([C@]2(O)CCN(Cc3cc(C#N)ccc3F)C2)nn1	284578419	HACVXFYIVHYXCB-KRWDZBQOSA-N	329.379	1.963	30	50	EDEA	
C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H](O)CCSC)CC2	91678887	RLXSONGCZMDBEF-CQSZACIVSA-N	340.489	1.518	30	50	EDEA	
C[C@H](OC[C@@H]1CCCO1)C(=O)N1CCN(c2ncccc2C#N)CC1	299342420	FHTFGKDLNGMUAL-HOCLYGCPSA-N	344.415	1.186	30	50	EDEA	
C#CCN(C)S(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O	703996853	XGMHMVNVKQAUCC-UHFFFAOYSA-N	348.424	1.204	30	50	EDEA	
CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)C2	248021094	HXKLIRNQJIGTPO-SJORKVTESA-N	340.423	1.502	30	50	EDEA	
COC(=O)[C@H](Cc1cccc(C#N)c1)NC(=O)CCc1cscn1	1875383083	GDZDRZNLKQHLEW-HNNXBMFYSA-N	343.408	1.848	30	50	EDEA	
C#CCCC1(CCNC(=O)CNC(=O)c2cc(F)cc(F)c2)N=N1	1875368619	GFRSZVIBJHFAEQ-UHFFFAOYSA-N	334.326	1.776	30	50	EDEA	
CN1C(=O)CC[C@H](CNc2nccnc2C#N)[C@H]1c1cnn(C)c1	888102979	XWUXTWGIZATTGA-ABAIWWIYSA-N	325.376	1.103	30	50	EDEA	
C#CCCC1(CCNC(=O)Cn2cnc3sccc3c2=O)N=N1	2325887390	MZPRROCTSMOJKU-UHFFFAOYSA-N	329.385	1.540	30	50	EDEA	
CN(C)C[C@H]1[C@@H]2CC[C@@]3(CN(C(=O)c4ccc(C#N)nc4)C[C@@H]13)O2	2356157092	DPBQKMLYYSSBLD-CVYDXHPNSA-N	326.400	1.134	30	50	EDEA	
CN(CCC#N)C(=O)CCN1C[C@@H](O)C[C@@H]1c1ccc(F)c(F)c1	225543579	IPIAIUFEOPXADS-XJKSGUPXSA-N	337.370	1.835	30	50	EDEA	
C=CCn1c(=O)c2c(nc3oc(-c4ccc(F)cc4)cn32)n(C)c1=O	9789677	MGIWCTUTSPJCBF-UHFFFAOYSA-N	340.314	1.933	30	50	EDEA	
COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/C[C@@H](C)OC	328602149	AMGZSCXOOAZABS-IPYPFGDCSA-N	325.409	1.989	30	50	EDEA	
Cc1nn(C)c(N)c1C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1	375032656	WWRXUIOSOHUCDU-HNNXBMFYSA-N	338.415	1.161	30	50	EDEA	
N#C[C@@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCCO3)CCN1C1CC1	377666212	DBPGMXYGDOJCDO-BAXHPOPBSA-N	339.395	1.670	30	50	EDEA	
COC[C@@H](O)CNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1	286650959	CHAOZYVIVNPQLX-AWEZNQCLSA-N	335.379	1.037	30	50	EDEA	
COCC1(C(=O)N2CC(=O)N(c3ccccc3C#N)C[C@H]2C)CCC1	82121104	IVMIHKYBEVPYOL-CQSZACIVSA-N	341.411	1.939	30	50	EDEA	
COc1ccc(N2C(=S)N[C@@H]3C[S@@+](=O)(O)C[C@@H]32)cc1OC	334158151	UAGUJEZGTOSUPC-ZJUUUORDSA-P	329.423	1.122	30	50	EDEA	
CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cccc(C#N)c1)C2	92077284	VQYQAYJCNLOMPD-DLBZAZTESA-N	340.427	1.069	30	50	EDEA	
CCO[C@H]1C[C@](O)(CNS(=O)(=O)c2ccc(C#N)cc2)C1(C)C	188483850	BWKLCEABDPMTNU-HOCLYGCPSA-N	338.429	1.403	30	50	EDEA	
Cc1cc(C#N)ccc1C(=O)N1CCN([C@H]2CCCN(C)C2)CC1	372178816	BBVVNZCLMJLKBJ-KRWDZBQOSA-N	326.444	1.719	30	50	EDEA	
CC(C)[C@H]1N(C)C[C@@]12C[C@@H](O)[C@H](NC(=O)c1ccc(C#N)cc1)C2	926193360	NGEQZKKDKJKVSD-YWTNHNAXSA-N	327.428	1.768	30	50	EDEA	
C=CCn1cc(CNC[C@@H](c2cccnc2)N2CCOCC2)c(C)n1	55090091	PAJFZMVIVDVDDS-IBGZPJMESA-N	341.459	1.936	30	50	EDEA	
COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc(C#CC(C)(C)O)s1	65425382	WCXLHCPRZXAMNS-SWLSCSKDSA-N	337.441	1.369	30	50	EDEA	
Cc1cnc([C@H](C)N/C(O)=N/C[C@H]2CCCS(=O)(=O)C2)s1	329272132	JNRCQOPSSPPKPQ-WDEREUQCSA-N	331.463	1.841	30	50	EDEA	
N#Cc1ccccc1CN1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21	72473181	KMTCGPPNOBODAM-MSOLQXFVSA-N	345.468	1.251	30	50	EDEA	
CN(C[C@H](O)c1cccc(C#N)c1)C(=O)Cc1nc(C2CC2)nn1C	846329778	NSENTYABSQTATQ-HNNXBMFYSA-N	339.399	1.299	30	50	EDEA	
Cc1cnc(C(N)=O)cc1N1CCN(Cc2cncc(C#N)c2)CC1	2325799319	MSSHFJMCSYASLT-UHFFFAOYSA-N	336.399	1.078	30	50	EDEA	
CC(C)n1cc([C@@]2(O)CCN(Cc3cc(C#N)ccc3F)C2)nn1	284578421	HACVXFYIVHYXCB-QGZVFWFLSA-N	329.379	1.963	30	50	EDEA	
CN(C)C(=O)COC[C@@H]1CN(Cc2cccc(C#N)c2)CC(C)(C)O1	284595330	QMAMXPISBBLJMC-KRWDZBQOSA-N	345.443	1.642	30	50	EDEA	
CN(C)C(=O)COC[C@H]1CN(Cc2ccccc2C#N)CC(C)(C)O1	284657130	XHFKKVVLSGRBAP-QGZVFWFLSA-N	345.443	1.642	30	50	EDEA	
C=CCN1C(=O)C(=O)N(CC(=O)N(CC)c2cc(C)cc(C)c2)C1=O	298447506	XAFLSBNTCOYXDL-UHFFFAOYSA-N	343.383	1.633	30	50	EDEA	
Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)nn1CCC#N	408515813	UFSJKHVAMJYPRH-UHFFFAOYSA-N	335.345	1.814	30	50	EDEA	
C=CCN1C[C@H](C(=O)N2CCCN(CCC(F)(F)F)CC2)CC1=O	1772705249	QORITGDFVNSHPO-CYBMUJFWSA-N	347.381	1.508	30	50	EDEA	
C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(C)cc1	11663111	UKKKZNGTSJQSTN-SFHVURJKSA-N	341.455	1.886	30	50	EDEA	
N#Cc1cnn2c(=O)nc(SCc3ccc4c(c3)COC4)[nH]c12	2325863375	HGQCJOKDYLGHGZ-UHFFFAOYSA-N	325.353	1.612	30	50	EDEA	
C[C@@H](CN/C(=N/Cc1cccs1)N[C@@H]1C[C@H]1C)N1CCOCC1	253416786	FHLOXEQUUCKHEB-IJEWVQPXSA-N	336.505	1.912	30	50	EDEA	
N#Cc1cccc(CS(=O)(=O)NC(=O)/C=C/c2cncc(F)c2)c1	121858706	ZXEVIZRTRDQNMC-SNAWJCMRSA-N	345.355	1.752	30	50	EDEA	
C/C(=C\c1cnc(N2CCOCC2)s1)c1nc(C)c(C#N)c(=O)[nH]1	193611695	VARJPQMUZJREEL-JXMROGBWSA-N	343.412	1.804	30	50	EDEA	
Cc1cccc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)c1C#N	776696266	OTCVSOYNXNFRDS-UHFFFAOYSA-N	338.385	1.121	30	50	EDEA	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	392330	MFAOBGXYLNLLJE-OAHLLOKOSA-N	348.355	1.545	30	50	EDEA	biogenic,in-vitro
Cc1nc(S(=O)(=O)N2CCC(c3ccc(C#N)cn3)CC2)cn1C	874435559	XOHLWGUDSYYQMT-UHFFFAOYSA-N	345.428	1.564	30	50	EDEA	
N#Cc1cnccc1N1C[C@@H]2COCC[C@@]2(C(=O)N2CCCC2)C1	888101211	TXCQHVNSWSJQSS-CRAIPNDOSA-N	326.400	1.419	30	50	EDEA	
N#Cc1c(Br)cccc1NCCC(=O)N1CCOCC1	168595091	ZUUHSZCHZOUJGQ-UHFFFAOYSA-N	338.205	1.982	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cccc3c2n(C)c(=O)n3C)N=N1	2325900203	OXQWMYGGIIKSTJ-UHFFFAOYSA-N	325.372	1.572	30	50	EDEA	
C#CCCS(=O)(=O)N(C)[C@@H](C)c1ccc(S(C)(=O)=O)cc1	225392362	WPACRWZHGDFSNR-LBPRGKRZSA-N	329.443	1.436	30	50	EDEA	
C#C[C@@H](NC(=O)NCc1cccc(N2CCCS2(=O)=O)c1)C(C)C	252500031	SMCOOIWIHSGIQR-MRXNPFEDSA-N	349.456	1.684	30	50	EDEA	
N#CCc1ccc(OC[C@H](O)CN2CCC[C@H]2Cn2cncn2)cc1	257365356	OZBBZYXSDQGPLF-DLBZAZTESA-N	341.415	1.248	30	50	EDEA	
COC(=O)c1cc(C#N)c(N2CCC[C@@H](N3CCCC3=O)C2)nc1C	71760864	JTWZEGCEOCZRIX-CQSZACIVSA-N	342.399	1.640	30	50	EDEA	
N#Cc1ccnc(N2CCN(S(=O)(=O)CC3CCCC3)CC2)c1	268851925	KOKZVZOLJXNQFK-UHFFFAOYSA-N	334.445	1.595	30	50	EDEA	
C#CCn1cc(CNC(=O)Cc2ccc(OCCOC)cc2)cn1	408522868	MUYAGMKKLZUFRK-UHFFFAOYSA-N	327.384	1.400	30	50	EDEA	
C[C@@H]1CNCCN1S(=O)(=O)c1cc(Br)cc(C#N)c1	193353749	AACRPRVNADRNHN-SECBINFHSA-N	344.234	1.303	30	50	EDEA	
C[C@]1(C#N)CCCN(C(=O)C(=O)N2CCc3cc(N)ccc3C2)C1	1875286403	SPXIDUQIDKTRKP-GOSISDBHSA-N	326.400	1.306	30	50	EDEA	
C#C[C@@H](Cc1ccc(F)cc1)N(C)C(=O)C[C@@H]1C=CS(=O)(=O)C1	1875297763	CPLXKQGSMPNEEM-HOCLYGCPSA-N	335.400	1.777	30	50	EDEA	
Cc1nc(N2CCC[C@](O)(Cc3nncn3C)C2)c(Cl)cc1C#N	886065694	QECSCSJLNKKFHE-INIZCTEOSA-N	346.822	1.618	30	50	EDEA	
CN(C)[C@@H](CNC(=O)C(=O)N[C@@H]1CC[C@H](CC#N)C1)c1ccsc1	2325771636	BSVPMDNVRMBHPL-YUELXQCFSA-N	348.472	1.666	30	50	EDEA	
N#Cc1cnn2c(=O)nc(SC[C@@H]3COc4ccccc4O3)[nH]c12	2325873837	VWNKPEJPYOTNFG-JTQLQIEISA-N	341.352	1.221	30	50	EDEA	
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3C/C=C/C)n(C)c1=O	10387083	ANICYFRQOIQVIC-VOTSOKGWSA-N	342.403	1.245	30	50	EDEA	
C[C@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H]1CN2CCC[C@H]2CO1	248379486	MZBOFRLZDYXZSZ-QRTARXTBSA-N	329.400	1.305	30	50	EDEA	
C[C@H](O)CN1CCN(CCC(=O)Nc2sccc2C#N)C[C@@H]1C	229543913	MDIMZPSAXPVZBJ-STQMWFEESA-N	336.461	1.335	30	50	EDEA	
COc1ncncc1N=C(O)N1CCOC[C@@H]1c1nnc(C(C)C)o1	328625419	KSNRLQWTYUUMJV-LLVKDONJSA-N	348.363	1.611	30	50	EDEA	
CCc1nccn1[C@@H]1CCCN(S(=O)(=O)N(C)C[C@H](C)C#N)C1	241383159	MSXHZDUCRMEBSO-ZIAGYGMSSA-N	339.465	1.419	30	50	EDEA	
Cc1cc(NC(=O)[C@@H]2CC(=O)N(C)c3ccccc32)nn1CCC#N	371418252	YLRLURYAQPVMKR-CQSZACIVSA-N	337.383	2.194	30	50	EDEA	
N#Cc1cc(Br)ccc1N1CC[C@@](O)(c2c[nH]nn2)C1	284599861	QTAQEPYJSNQYQA-ZDUSSCGKSA-N	334.177	1.537	30	50	EDEA	
COc1ccc(S(=O)(=O)N/N=C\c2ccccc2O)cc1OC	17070695	NGEGGJKSGKTBNU-YBEGLDIGSA-N	336.369	1.722	30	50	EDEA	
C=CC(=O)N(CC)CC(=O)N1CCN(c2ccc(C#N)cc2F)CC1	900485495	UBOMRSKMUFBMGF-UHFFFAOYSA-N	344.390	1.380	30	50	EDEA	
CC(=O)N1C[C@@H]2CC[C@H](C1)CN2S(=O)(=O)c1cccc(C#N)c1	247904372	BUKROEREBBMPFU-CABCVRRESA-N	333.413	1.190	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC[C@@H](S(=O)(=O)NC3CC3)C2)N=N1	2325892246	GBNNUKWOWNUPIJ-CYBMUJFWSA-N	338.433	1.025	30	50	EDEA	
C#CC(C)(C)OC[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1	20683331	MOQJXBOHRAASOU-QGZVFWFLSA-N	332.444	1.607	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CCCN(c2cc(C)nn2C)C1	253421200	RPTSQFWHRRRFSE-BFYDXBDKSA-N	332.448	1.795	30	50	EDEA	
Cc1nnccc1N=C(O)N1CCN(C)[C@@H](c2nc(C3CC3)no2)C1	328944248	APMRODXYGKFQRT-CYBMUJFWSA-N	343.391	1.580	30	50	EDEA	
O=C([C@@H]1CCOC1)N1CCCN(Cc2ccc(C#CCO)cc2)CC1	1775983026	XCRWKOQCOFEZSI-LJQANCHMSA-N	342.439	1.101	30	50	EDEA	
CCN(CC)C(=O)C1CCN(S(=O)(=O)CC(C)(C)CC#N)CC1	331344639	UWETYWOWDXMEHE-UHFFFAOYSA-N	343.493	1.836	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(CCOc2cccc(C#N)c2)C1	888077194	RNQILCIAIRTKKJ-GOSISDBHSA-N	341.415	1.135	30	50	EDEA	
C#CC[C@]1(O)C[C@@H](C(=O)Nc2ccc(CCS(C)(=O)=O)cc2)C1	1775998111	SALYJLBJAKAQPD-KDYLLFBJSA-N	335.425	1.377	30	50	EDEA	
C#CCCC1(CCC(=O)NCC(=O)N[C@@H](C)c2ccccn2)N=N1	2325892866	LOZIXXOZFIJCEO-ZDUSSCGKSA-N	327.388	1.731	30	50	EDEA	
CCCC(=O)C1=C(N[C@H](CC)CO)CC(C)(C)[C@@H](C(=O)OC)C1=O	100319496	IMHVHXGZXOFHHQ-IAQYHMDHSA-N	339.432	1.758	30	50	EDEA	
C=CCN(CC(=O)O)S(=O)(=O)c1ccc(NC(C)=O)cc1F	317421164	KNZMOURVXRHEGJ-UHFFFAOYSA-N	330.337	1.045	30	50	EDEA	
C[C@H](CC#N)N(C)S(=O)(=O)NCCc1cccc([N+](=O)[O-])c1	282308067	NCCIWBMZIFTDPL-LLVKDONJSA-N	326.378	1.206	30	50	EDEA	
COC1(C/N=C(/O)N[C@H](c2nc(C)no2)C2CCOCC2)CCC1	328622880	ISRQZOWBTLRBIE-ZDUSSCGKSA-N	338.408	1.918	30	50	EDEA	
N#Cc1cc(F)c(C(=O)N2CCC[C@H](N3CCNC3=O)C2)c(F)c1	378078426	UVXPXUICBAJYHU-NSHDSACASA-N	334.326	1.466	30	50	EDEA	
COC(=O)[C@]1(C(F)(F)F)CCN(C(=O)C2(C#N)CCOCC2)C1	804364485	SRNFRRKVLUQKHT-ZDUSSCGKSA-N	334.294	1.261	30	50	EDEA	
C=CCCCS(=O)(=O)NCc1ccc(OCC(F)(F)F)nn1	874435474	UWHNOMBRHWQWPK-UHFFFAOYSA-N	339.339	1.803	30	50	EDEA	
Cc1cnn(C2(C(=O)O)CCN(C(=O)c3ccc(C#N)cc3)CC2)c1	72409776	WSCICKNMEQALDV-UHFFFAOYSA-N	338.367	1.779	30	50	EDEA	
Cn1cc(N/C(O)=N/C[C@@H]2C[C@H](F)CN2Cc2ccnn2C)cn1	328649319	UXYYJNRSCFTHKK-FZMZJTMJSA-N	335.387	1.092	30	50	EDEA	
N/C(=N/CCCOc1ccc(C(F)(F)F)cn1)N1CCOCC1	253430769	NZDJSSYNPKJZNG-UHFFFAOYSA-N	332.326	1.516	30	50	EDEA	
CO[C@H]1C[C@@H](CN(C)S(=O)(=O)c2cc(C#N)ccc2C)N(C)C1	284352751	ATIMWHUCKVOJIX-GJZGRUSLSA-N	337.445	1.206	30	50	EDEA	
C=CC[C@@]1(C(=O)O)CCCN(c2cc(N3CCCC3)nc(N)n2)C1	91966655	BGEGVVABBAUKHB-QGZVFWFLSA-N	331.420	1.906	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CCC[C@@](O)(C(=O)N3CCCC3)C2)n1	408033746	BKSIKDCUNLNKEV-SFHVURJKSA-N	328.416	1.524	30	50	EDEA	
CCOC(=O)c1cnn(CC(=O)Nc2ccc(Cl)cn2)c1C#N	253425359	HZTFRIGTJSATCK-UHFFFAOYSA-N	333.735	1.619	30	50	EDEA	
C#CCCC1(CCC(=O)Nc2ccccc2N2CCNC(=O)C2)N=N1	952883323	YULXKGMUTZIORK-UHFFFAOYSA-N	339.399	1.917	30	50	EDEA	
N#Cc1c(NC(=O)CN2CC[C@@H](NC(N)=O)C2)sc2c1CCCC2	1875254426	SDVKVKQLPFCSAH-SNVBAGLBSA-N	347.444	1.180	30	50	EDEA	
C=C1CC(C)(c2noc(-c3nc(S(N)(=O)=O)c4ccccn34)n2)C1	1775998503	FJBCVQQDWABBJG-UHFFFAOYSA-N	345.384	1.639	30	50	EDEA	
N#C[C@@]1(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC12CCOCC2	2325814346	NMYDRZCYWNNGED-HNAYVOBHSA-N	339.395	1.136	30	50	EDEA	
CCOC(=O)[C@@H](C#N)c1cc(O)c([C@H](C#N)C(=O)OCC)cc1O	1719063	BSJNJCUKBYCCQO-RYUDHWBXSA-N	332.312	1.438	30	50	EDEA	
COC(=O)[C@H](CNC(=O)c1cc(C#N)oc1C)Cc1ccc(O)cc1	280609757	KBESQTZBLPAFRV-ZDUSSCGKSA-N	342.351	1.927	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1c1cccc(F)c1	282151073	VZOSDAPJEPWTDJ-ZFWWWQNUSA-N	347.371	1.589	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1CCC[C@@H]1[C@@H]1CCCC[C@H]1O	337315006	WWPXDSCWKGUKHV-GVDBMIGSSA-N	332.448	1.658	30	50	EDEA	
O=C1NCC2(CN(C(=O)CC3=C(c4ccccc4)CCC3=O)C2)N1	426707336	CENWETIHJFEDCJ-UHFFFAOYSA-N	325.368	1.087	30	50	EDEA	
CC1(C)OB(c2cccc(C(=O)NC[C@@H]3CCCO3)c2)OC1(C)C	169746080	KHXJYLFLGVPADA-HNNXBMFYSA-N	331.221	1.895	30	50	EDEA	in-vitro
C=CCC1(NS(=O)(=O)c2cncc(C(=O)O)c2)CCOCC1	656720770	BLAYDJQZJQMZDV-UHFFFAOYSA-N	326.374	1.183	30	50	EDEA	
CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3cccc(C#N)n3)CC2)O1	1775957842	PNARNDZETFWYMB-JKSUJKDBSA-N	328.416	1.805	30	50	EDEA	
N#Cc1c2c(cn(Cc3cc(=O)n4ccccc4n3)c1=O)CCCC2	842574926	UKPGHZIMUANBOU-UHFFFAOYSA-N	332.363	1.655	30	50	EDEA	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1O	459515	JDIKJSGPSRMPEN-UHFFFAOYSA-N	332.381	1.434	30	50	EDEA	
C=CCNC(=O)[C@@H](C)N1CC[C@@H](NC(=O)Nc2ccc(F)cc2)C1	229395918	KDQDJJUVNRGFEO-IUODEOHRSA-N	334.395	1.712	30	50	EDEA	
C=CCS(=O)(=O)CC/N=C(/O)N1CC[C@]2(O)CCCC[C@@H]2C1	328587256	POCHXEWJEZUGJV-UKRRQHHQSA-N	330.450	1.128	30	50	EDEA	
CCn1ccnc(N2CCC(/N=C(/O)c3cnc(C)[nH]3)CC2)c1=O	328628082	GYIPORHSBHMXEE-UHFFFAOYSA-N	330.392	1.268	30	50	EDEA	
N#Cc1c(NC[C@@]2(N3CCOCC3)CCCOC2)nc2ccccn12	371735246	RJOWMMGSLBLUHW-SFHVURJKSA-N	341.415	1.499	30	50	EDEA	
COc1ccc([C@@H]2C[C@@]3(O)NC(=O)[C@@](C#N)([C@H]3C)C2(C#N)C#N)cc1	136594438	UOJQEHSZVBJXEH-DKCMENCQSA-N	336.351	1.181	30	50	EDEA	
Cn1cc([C@@H]2CN(C(=O)c3c(F)cc(C#N)cc3F)C[C@H]2CO)cn1	278081537	INLXYNLHIXBDHF-STQMWFEESA-N	346.337	1.418	30	50	EDEA	
N#Cc1ccc(CCC(=O)N2CCC[C@](O)(Cn3ccnn3)C2)cc1	344213142	LJPSIGYWBSUYDC-GOSISDBHSA-N	339.399	1.136	30	50	EDEA	
N#Cc1cccnc1N1CCN(C(=O)[C@H]2CC23CCOCC3)CC1	365763706	HAAZCZNQFQQBIF-OAHLLOKOSA-N	326.400	1.419	30	50	EDEA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1CNC(=O)c1ccnc(C#N)c1	886081918	GBUQSQRCFYWQQN-PBHICJAKSA-N	339.399	1.811	30	50	EDEA	
N#CCCCS(=O)(=O)N1CCN(Cc2ccc(Cl)cn2)CC1	1775988508	OXXSIBSQYRVEQA-UHFFFAOYSA-N	342.852	1.486	30	50	EDEA	
CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1	96095	NJSZSPNGVSFKIG-AWEZNQCLSA-N	348.311	1.442	30	50	EDEA	
C=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(CC=C)c(=O)n1C	4316674	SQMDKJBLFJXZLY-LLVKDONJSA-N	328.376	1.026	30	50	EDEA	
CCCC(=O)C1=C(N[C@H](CC)CO)CC(C)(C)[C@H](C(=O)OC)C1=O	100319491	IMHVHXGZXOFHHQ-ABAIWWIYSA-N	339.432	1.758	30	50	EDEA	
C=CCNc1ncnc2c1CCN(S(=O)(=O)c1cnoc1C)CC2	72436471	VJSUHDXPBPIOFK-UHFFFAOYSA-N	349.416	1.160	30	50	EDEA	
CN(Cc1nccn1C(F)F)/C(O)=N/[C@H]1CCc2ncnn2C1	329421585	HPVVSQUVUQXAMT-VIFPVBQESA-N	325.323	1.231	30	50	EDEA	
N#CC1(c2nc(-c3cnc(OCC(F)F)cn3)no2)CCOCC1	241719935	QQWFBIKXWWHSLI-UHFFFAOYSA-N	337.286	1.742	30	50	EDEA	
C=C(C)CCn1cc(CN2CCO[C@@](C)(c3cnn(C)c3)C2)nn1	685943654	IETPDVQQVPPNAX-QGZVFWFLSA-N	330.436	1.725	30	50	EDEA	
C#C[C@H](NC(=O)c1ccn(-c2cc(C)ccc2OC)n1)[C@H]1CCOC1	170600950	BSUBKYCOXDMMDR-GJZGRUSLSA-N	339.395	1.957	30	50	EDEA	
C[C@@]1(c2cnccn2)NC(=O)N(Cc2ccc(Cl)cc2C#N)C1=O	192580979	CTHLAUHHPNISMQ-INIZCTEOSA-N	341.758	1.969	30	50	EDEA	
Cc1nc(N2CCN(CC(C)C)[C@@H](CCO)C2)c(C#N)cc1C(=O)O	1529104852	VDXAOOVAKMVYMD-HNNXBMFYSA-N	346.431	1.489	30	50	EDEA	
COc1ccc(C#N)cc1CN1CCC[C@@](O)(C(=O)N2CCCC2)C1	331724553	LRXYVTSBWIRNST-IBGZPJMESA-N	343.427	1.516	30	50	EDEA	
CN(CC#N)S(=O)(=O)c1ccc(N2CCC[C@H](CCO)C2)cc1	952883001	PKLBUSHPABECOL-CQSZACIVSA-N	337.445	1.429	30	50	EDEA	
COC(=O)c1ccc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cc1	2325863683	SWLZCKNUEVJFLR-UHFFFAOYSA-N	341.352	1.368	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2C[C@@H](N3CCOCC3)C2(C)C)N=N1	2325892217	FGMDVNSQTQLONQ-HUUCEWRRSA-N	332.448	1.958	30	50	EDEA	
CCn1cc([C@H]2OCCC[C@@H]2N/C(O)=N/Cc2ccnn2C)cn1	328636518	VNGFIEPOPDHUSB-LSDHHAIUSA-N	332.408	1.560	30	50	EDEA	
Cc1cc(C)c(C#N)c(NC[C@]2(N3CCOCC3)CCCOC2)n1	366273581	SWGCSCPYAGBTJN-GOSISDBHSA-N	330.432	1.863	30	50	EDEA	
Cc1c(C(=O)N2CCSC[C@H]2C#N)cnn1CC1CCOCC1	372416999	NIEYWHYMAKASTA-CQSZACIVSA-N	334.445	1.699	30	50	EDEA	
CNC(=O)c1cc(O[C@@H]2CCN(c3nccc(C)c3C#N)C2)ccn1	365554361	KNNAKNPSYTVEKH-CQSZACIVSA-N	337.383	1.674	30	50	EDEA	
Cc1ccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2[C@@H]2CCCO2)cc1C#N	888094733	BADCEIKDFJKOKR-ZOBUZTSGSA-N	327.384	1.423	30	50	EDEA	
Cc1nc([C@@H]2CCCN2C[C@@H](O)COc2ccc(C#N)cc2)no1	222187316	DYVWMDZVNJROQQ-ZBFHGGJFSA-N	328.372	1.827	30	50	EDEA	
CC1CCN(c2ccc(/C=N/N/C(N)=N\[N+](=O)[O-])cc2[N+](=O)[O-])CC1	22033006	DSUGSCOWODYUSZ-CXUHLZMHSA-N	349.351	1.261	30	50	EDEA	
COc1ccc([C@H]2c3c([nH]c(=S)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1	221274648	GTTJVGQTQGSPIB-NXEZZACHSA-N	328.353	1.665	30	50	EDEA	
Cc1cc(S(N)(=O)=O)sc1C(=O)N[C@@]1(C#N)CCC[C@H](C)C1	170629597	OBPFQZYJNTVYOC-XPTSAGLGSA-N	341.458	1.906	30	50	EDEA	
CC1(C)OB(c2cccc(NC(=O)CN3CCOCC3)c2)OC1(C)C	1772718389	DKFMHWKHVHLCII-UHFFFAOYSA-N	346.236	1.257	30	50	EDEA	
Cc1c[nH]c(C#N)nc1=N[C@H]1C[C@H](Cn2cc(Cl)cn2)C[C@@H]1O	1857531460	XWAIHIAIVOJCLM-DRZSPHRISA-N	332.795	1.180	30	50	EDEA	
N#CC1(c2ccccc2)CCN(C(=O)[C@@H]2CCc3ncnn3C2)CC1	1857701008	NWVZHZXGFKVPHL-OAHLLOKOSA-N	335.411	1.924	30	50	EDEA	
C=C[C@H](C)ONC(=O)N1CCc2nnc(N3CCCOCC3)cc2C1	952891013	RSHKNKVGQCTMLX-ZDUSSCGKSA-N	347.419	1.277	30	50	EDEA	
CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	100056252	ULDAPNVYSDTSFM-NQNKBUKLSA-N	334.453	1.334	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1CCC[C@](O)(C(F)(F)F)CC1	323521455	INFUNCCMXXCNBO-GFCCVEGCSA-N	349.334	1.421	30	50	EDEA	
CC(=O)N1CCc2cc(C(=O)N3CCN(C4CC4)[C@H](C#N)C3)ccc21	370995705	BCGZAQHFIRQCIT-QGZVFWFLSA-N	338.411	1.408	30	50	EDEA	
N#C[C@H]1CN(C(=O)C2CCN(CC(F)(F)F)CC2)CCN1C1CC1	371620299	AQYUONSEGAULEC-AWEZNQCLSA-N	344.381	1.459	30	50	EDEA	
Cn1cc(N2CCC[C@H](NCc3cnc4ccc(C#N)cn34)C2)cn1	174518621	VUBICCJRZQWCAI-HNNXBMFYSA-N	335.415	1.698	30	50	EDEA	
N#Cc1cccc(CN2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c1	91830059	UIKQLWABGDHTDA-UXHICEINSA-N	343.471	1.853	30	50	EDEA	
N#Cc1nc(N2CC[C@H](N3CCOCC3)C2)ccc1C(F)(F)F	408436118	UZUUDLBJNOTLBY-NSHDSACASA-N	326.322	1.883	30	50	EDEA	
C#Cc1cccc(NC(=O)CN(C)c2ccc(C(=O)NCC)cn2)c1	170604230	LHWJRTOORXXIBC-UHFFFAOYSA-N	336.395	1.888	30	50	EDEA	
C[C@H]1C(=O)NCCN1C(O)=Nc1ccnc(OCC(F)(F)F)c1	330665799	AGQZRFKXJRLNHH-QMMMGPOBSA-N	332.282	1.389	30	50	EDEA	
CC(=O)N1CCN(C(=O)CCNc2nc(C)cc(C)c2C#N)CC1	264639065	VLHQAOXNDJDDQS-UHFFFAOYSA-N	329.404	1.063	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)O)c(F)c1	905191867	XXBWFZVDDCESQR-LLVKDONJSA-N	326.349	1.715	30	50	EDEA	
CO[C@@H]1CN(c2c(C#N)nnc3ccccc23)C[C@H]1c1cn(C)nn1	1775959181	KBULESWLIPRIMZ-BLLLJJGKSA-N	335.371	1.249	30	50	EDEA	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(N)=O	3410108	UXZOBKWZQRCQHM-UHFFFAOYSA-N	334.401	1.629	30	50	EDEA	
CS(=O)(=O)CCCN1CCN(c2cccc(F)c2C#N)CC1	171377336	VGINCZXSHPBBOW-UHFFFAOYSA-N	325.409	1.254	30	50	EDEA	
COCCN(CCOC)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1	214107940	LVVDDWCOBIPKCC-UHFFFAOYSA-N	336.241	1.480	30	50	EDEA	
Cc1[nH]c(CN2CCCn3nc([C@@H](O)CN(C)C)cc3C2)cc1C#N	219105074	FXHBUIUGNHZBDR-SFHVURJKSA-N	342.447	1.392	30	50	EDEA	
COC[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2C#N)CC(C)(C)O1	285255475	YFOMJKJWMXCJMZ-ZDUSSCGKSA-N	342.392	1.512	30	50	EDEA	
CSCCCN1C(=O)CC[C@H]2CN(C(=O)C3(C#N)CC3)CC[C@H]21	72432365	MZZQFUQNWPVETB-UONOGXRCSA-N	335.473	1.883	30	50	EDEA	
N#Cc1ccc(F)c(CN2CCC[C@](O)(C(=O)N3CCCC3)C2)c1	331737904	VZIIBGZBDKCWNV-GOSISDBHSA-N	331.391	1.647	30	50	EDEA	
Cc1nn(C)c(C)c1[C@H](C)NC(=O)N1CCCn2nc(C#N)cc2C1	426368207	GCJZZOKMBXBLDG-NSHDSACASA-N	341.419	1.782	30	50	EDEA	
N#Cc1ccccc1C(=O)N1C[C@H](CO)[C@H](CN2CCCCC2)C1	91460469	DMPQWXXJJJYOTR-IAGOWNOFSA-N	327.428	1.725	30	50	EDEA	
C=CCN1C(=O)/C(=C/c2cnn(-c3ccccc3)c2)C(=O)NC1=S	1161988	YLFZOGVGAXHAPV-NTEUORMPSA-N	338.392	1.685	30	50	EDEA	
C=CCCC(=O)NCCn1cc(C(=O)N[C@@H](C)c2cccs2)nn1	12330946	SBCXBYDCTSYKBD-LBPRGKRZSA-N	347.444	1.913	30	50	EDEA	
CN(C)c1nccc([C@H]2CN(/C(O)=N/Cc3ccoc3)CCO2)n1	328626652	LYBQFRNNSIWSGR-CQSZACIVSA-N	331.376	1.623	30	50	EDEA	
N#C[C@@H](C(=O)NC1CC1)C(=O)[C@@H]1COc2ccc(Br)cc21	136643156	AGMDCAANCKUNLI-VXGBXAGGSA-N	349.184	1.913	30	50	EDEA	
C[C@@H](/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1ccnn1C)n1cncn1	328638186	PATCQBWSFPRPNJ-OBJOEFQTSA-N	335.387	1.142	30	50	EDEA	
N#Cc1cnn(C(=O)[C@H]2CCN(c3cc(F)cc(F)c3)C2=O)c1N	155957760	PYTZLUUVVSVZSN-LBPRGKRZSA-N	331.282	1.308	30	50	EDEA	
N#Cc1ccc(-c2cnc(CN3CCSC[C@@H]3C(N)=O)o2)cc1	378402746	ZQEYWUBOAFJCCT-CYBMUJFWSA-N	328.397	1.616	30	50	EDEA	
Cc1noc([C@H]2CN(C(=O)c3c(F)cc(C#N)cc3F)CCN2C)n1	284731689	TYBBWCOHEYUFMN-CYBMUJFWSA-N	347.325	1.657	30	50	EDEA	
CN1CCN(C)[C@H](Cn2ccnc2-c2ccc(C#CCCO)cc2)C1	82139017	WOFSODUTFYWPPF-IBGZPJMESA-N	338.455	1.530	30	50	EDEA	
N#C[C@]12C(=O)NC(=O)[C@]1(C#N)[C@H]1C=C[C@H]2[C@@H]2C=C(Br)[C@@H]21	254846069	IWHHHNOLCACJGE-MGANBQTBSA-N	330.141	1.003	30	50	EDEA	
CN1C(=O)CC[C@H]1C(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1	376478763	IGLNOSUQTCSVQK-HNNXBMFYSA-N	345.374	1.688	30	50	EDEA	
C=CC[C@@H](C)NC(=O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)cc1	952877376	PBHMLYLZWVWASY-MFKMUULPSA-N	346.836	1.060	30	50	EDEA	
CN(C)c1ncccc1O[C@@H]1CCN(C(O)=Nc2cnn(C)c2)C1	328630446	PVWWXEZZLQZZOE-CYBMUJFWSA-N	330.392	1.580	30	50	EDEA	
N#CC1(C(=O)N2CC[C@@H](Cc3cccc(C(N)=O)c3)C2)CCOCC1	91476151	OWUNDABWORHHBA-HNNXBMFYSA-N	341.411	1.497	30	50	EDEA	
C=CCN1C[C@@H]2CN(C(=O)Cc3ccc(C)c(F)c3)C[C@]2(C(=O)O)C1	91779794	OPLIGLJAGHXWLC-DNVCBOLYSA-N	346.402	1.708	30	50	EDEA	
C=CCN1C[C@H](C(=O)NCCc2c[nH]c3ccc(OC)cc23)CC1=O	952961056	DQTKMCVPZOPRKY-CQSZACIVSA-N	341.411	1.870	30	50	EDEA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NCCC(=O)N(C)CCC#N	275308882	NPMMUFJFVJLZPI-YOEHRIQHSA-N	333.436	1.219	30	50	EDEA	
O=C(c1ccoc1)N1CCCN(Cc2ccc(C#CCO)cc2)CC1	1775983377	LJLNHRDRQJWDOQ-UHFFFAOYSA-N	338.407	1.972	30	50	EDEA	
N#Cc1ccc(CN2CCC[C@](O)(C(N)=O)C2)c(Br)c1	225479974	MIYQGUIPBLZQTD-CQSZACIVSA-N	338.205	1.133	30	50	EDEA	
COC(=O)c1ccc2nc(C/N=C(/O)[C@@H](C)n3cncn3)[nH]c2c1	328591771	HMXVOIFDNRODFL-SECBINFHSA-N	328.332	1.659	30	50	EDEA	
C[C@@H]1CN(Cc2ccccc2)CC2(CCN(C(=O)[C@H]3CO3)CC2)O1	1875373245	WRUPAOUXDKJIOC-NVXWUHKLSA-N	330.428	1.667	30	50	EDEA	
CC(=O)N1C[C@H](NCc2cc(C#N)n(C)c2)CC[C@H]1C(F)(F)F	886052260	MDCKBSPCNBKRKW-OCCSQVGLSA-N	328.338	1.928	30	50	EDEA	
CN1C(=O)C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@@H]1c1ccncc1	888076523	RCMQRAMXSOIGMI-WMZOPIPTSA-N	334.379	1.903	30	50	EDEA	
C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	2072123	BQTPEDQVQCBFQG-UHFFFAOYSA-N	342.424	1.760	30	50	EDEA	
Cn1c(N[C@@H](c2ccccc2)[C@H]2CCCO2)c(C#N)c(=O)n(C)c1=O	171372545	GIEYTARSCNSDJQ-CABCVRRESA-N	340.383	1.288	30	50	EDEA	
Cc1cc(C#N)nc(N2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)n1	281080891	BSXIGTFLZQTMQT-UHFFFAOYSA-N	347.382	1.495	30	50	EDEA	
Cc1ccc(C#N)c(N2CCC[C@]3(CCC(=O)N(CCCO)C3)C2)n1	77440276	RXNVRHNWOUACMN-LJQANCHMSA-N	342.443	1.853	30	50	EDEA	
CN1CC2(CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)CC1=O	77406729	STNTYAOANROOQS-UHFFFAOYSA-N	333.413	1.191	30	50	EDEA	
Cn1nccc1[C@H](O)c1cc2n(n1)CCCN(c1cccc(C#N)n1)C2	217998118	QEXZIENBJONFEY-GOSISDBHSA-N	349.398	1.375	30	50	EDEA	
C=CC[C@]1(CO)CCCN(c2cncc(C(=O)N3CCCC3)n2)C1	91746624	BPHKRSCTWZLYGQ-SFHVURJKSA-N	330.432	1.868	30	50	EDEA	
Cc1nc(C(=O)N[C@H]2CCC[C@H]2Oc2cnn(C)c2)ccc1C#N	685941798	IPYBVPWCFSJHEP-GOEBONIOSA-N	325.372	1.725	30	50	EDEA	
CC1=NN(C(=O)COc2ccccc2C#N)[C@](O)(C(F)(F)F)C1	5063916	DPNROWXTTZPQEA-CYBMUJFWSA-N	327.262	1.796	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@H]1c1cccc(F)c1	19787829	MIACFBIYADCWIC-INIZCTEOSA-N	347.390	1.015	30	50	EDEA	
CC#CC(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CCOC2	1875369929	QVXAJBFYRDHMDW-KSSFIOAISA-N	336.432	1.790	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Br)cc1	81602	BGZPJADPXQZVFY-GFCCVEGCSA-N	340.173	1.726	30	50	EDEA	
Cc1noc([C@H](/N=C(/O)Nc2nnc(C)s2)C2CCOCC2)n1	328614214	AAMUWHPOGPXZMB-SNVBAGLBSA-N	338.393	2.032	30	50	EDEA	
COC(=O)c1cc(S(=O)(=O)N(C)[C@@](C)(C#N)C2CC2)cs1	241124201	JGHZRCLUXTUTNS-ZDUSSCGKSA-N	328.415	1.847	30	50	EDEA	
N#Cc1ccc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCO)C2)cc1	72425272	PBAHJOAMGPWCNE-ZWKOTPCHSA-N	327.428	1.754	30	50	EDEA	
COc1cc(C#N)ccc1CN1CCC([C@@H](O)C(=O)NC2CC2)CC1	299748561	HMEFSLYNWRBBQV-GOSISDBHSA-N	343.427	1.418	30	50	EDEA	
C#CCN1CCC(C(=O)N[C@H](CO)c2ccc(Cl)c(F)c2)CC1	170599963	MNCFKEOXEMLEQR-MRXNPFEDSA-N	338.810	1.974	30	50	EDEA	
CCCn1nnnc1CN1CCN(Cc2ccccc2)[C@@H](C#N)C1	195530289	XEKNEFLENCBFGA-INIZCTEOSA-N	325.420	1.293	30	50	EDEA	
N#CCc1cccc(C(=O)NCc2cnc(N3CCOCC3)s2)c1	786151896	LLTNCOJVMFKDRQ-UHFFFAOYSA-N	342.424	1.976	30	50	EDEA	
N#Cc1cccc(N2C[C@@H]3CC[C@H](C2)C(=O)N3Cc2ccccn2)n1	216184296	CQTDUTZKRAORQY-PBHICJAKSA-N	333.395	1.976	30	50	EDEA	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC[C@H](N2CCCC2)CC1	253397719	PXIBTKBHENJYGM-GJZGRUSLSA-N	328.482	1.273	30	50	EDEA	
C=C(C)CCN(CC(=O)NC)C(=O)c1ccc(NC(C)=O)c(F)c1	1875303911	RXYHQVADTNAXHY-UHFFFAOYSA-N	335.379	1.939	30	50	EDEA	
N#C[C@@H]1C[C@H]1C(=O)N1CCC[C@@H]1Cn1cc(-c2nccs2)nn1	1875323339	FKKSJJONHZWFOS-QJPTWQEYSA-N	328.401	1.552	30	50	EDEA	
Cc1ccnc(-c2noc(CC3CCN(C(=O)[C@@H]4CO4)CC3)n2)c1	1875373063	SWIPUSUDCDASKT-AWEZNQCLSA-N	328.372	1.620	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCCN(Cc3nccn3C)CC2)N=N1	888096020	HPDDWPQOJCUHFA-UHFFFAOYSA-N	342.447	1.810	30	50	EDEA	
CCn1ncc(NC(=O)C(F)(F)F)c1B1OC(C)(C)C(C)(C)O1	958745587	JZHKDADGYRQOKS-UHFFFAOYSA-N	333.119	1.703	30	50	EDEA	
CCOC(=O)N1CCN(C2=NC3(CCCCC3)[C@@H](C#N)C(=O)N2)CC1	4282758	YCSGPFXRXUIHRO-ZDUSSCGKSA-N	347.419	1.089	30	50	EDEA	
N#C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccs1)C1CC1	245506997	OZKZLZPZDPLVGE-NEPJUHHUSA-N	339.442	1.320	30	50	EDEA	
CCCC(=O)C1=C(N[C@@H](CC)CO)CC(C)(C)[C@@H](C(=O)OC)C1=O	100319486	IMHVHXGZXOFHHQ-XHDPSFHLSA-N	339.432	1.758	30	50	EDEA	
CN(CCC#N)C(=O)CCN1C[C@H](O)C[C@H]1c1cc(F)ccc1F	253394838	LQPCUIAPUQFCDL-CJNGLKHVSA-N	337.370	1.835	30	50	EDEA	
Cc1cc(C/N=C(/O)Nc2ccc(F)c(-n3nnnc3C)c2)n(C)n1	328586855	CDNARCDILDLJAE-UHFFFAOYSA-N	344.354	1.678	30	50	EDEA	
CCC(CC)n1ncc(/C(O)=N/[C@H](CO)CN2CCOCC2)c1C	328593544	IAJGMCHJCRWIHH-AWEZNQCLSA-N	338.452	1.550	30	50	EDEA	
CCc1onc(C)c1/C(O)=N/[C@@H]1CCCN(c2nccn(C)c2=O)C1	328651471	VXYHJWKHHDMFAF-GFCCVEGCSA-N	345.403	1.613	30	50	EDEA	
COc1ccc(CNC[C@@]2(N3CCOCC3)CCCOC2)cc1C#N	378149728	KGRYJQZDSLOHAZ-IBGZPJMESA-N	345.443	1.538	30	50	EDEA	
Cc1[nH]c2ccc(C#N)cc2c1CCNC(=O)C1(O)CCN(C)CC1	97568799	FTSWEBUOKKVQKX-UHFFFAOYSA-N	340.427	1.463	30	50	EDEA	
Cc1nnc2n1CCN(C1CN(/C(O)=N/Cc3ccccc3)C1)C2	328648808	USXGTVKZHGITKU-UHFFFAOYSA-N	326.404	1.201	30	50	EDEA	
CN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)CN2C(=O)c1cccc(C#N)c1	247973608	ICAJCBQJJIIEBG-WBVHZDCISA-N	340.427	1.183	30	50	EDEA	
N#Cc1ccc(CC(=O)N[C@H]2CCOC[C@H]2Nc2ccncn2)cc1	952889176	XOKCJRARGZREFX-JKSUJKDBSA-N	337.383	1.277	30	50	EDEA	
CN1C[C@H](/N=C(/O)[C@H]2CCCN(C(=O)Cc3ccccc3)C2)CC1=O	329098090	YSBJTUUSRGGTFD-JKSUJKDBSA-N	343.427	1.655	30	50	EDEA	
CO[C@@H]1C[C@@H](c2nc[nH]n2)N(/C(O)=N/[C@@H]2CCO[C@@H](C3CC3)C2)C1	329198868	USZZRPNKPVBPLY-YIYPIFLZSA-N	335.408	1.438	30	50	EDEA	
CC[S@](=O)[C@@H]1CCC[C@H](/N=C(/O)N[C@H]2CCc3c[nH]nc3C2)C1	329833736	LKZGYHHJXAYBLP-QTLPULKOSA-N	338.477	1.850	30	50	EDEA	
COc1ccc(CN2CCN([C@H]3CCCN(C)C3)CC2)cc1C#N	366619775	JYWDWPRZZUHMJP-SFHVURJKSA-N	328.460	1.779	30	50	EDEA	
CN1C(=O)N[C@@H]2CN(Cc3cc(C#N)ccc3Br)CC[C@@H]21	285967556	NVJLFRIKBLZVGQ-KGLIPLIRSA-N	349.232	1.919	30	50	EDEA	
C=CCc1cccc2cc(C(=O)N3CCN(CCO)CC3)c(=O)oc12	19618875	CCYWIPBSBPPWJJ-UHFFFAOYSA-N	342.395	1.272	30	50	EDEA	
Cn1ccnc1[C@@H]1OCCC[C@H]1CNC(=O)c1ccc(C#N)n1C	858008128	KDIOFIHYBONVLO-SWLSCSKDSA-N	327.388	1.528	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCc3c(nnn3CCOC)C2)N=N1	952880350	FVVOPHRWRDXCFU-UHFFFAOYSA-N	330.392	1.165	30	50	EDEA	
C=CCN1CC[C@@H](N(C)Cc2ccc(-c3nn[nH]n3)cc2OC)C1=O	1875329965	MMTSJWCKCDZRNB-CQSZACIVSA-N	342.403	1.094	30	50	EDEA	
CC1(C)OB(c2ccc(CC(=O)N3CCOCC3)cc2)OC1(C)C	170024883	WPWLZNJSVHKWON-UHFFFAOYSA-N	331.221	1.387	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCCN(c2ccn(C)n2)C1=O	240900744	ITNVEKMMGPNVSW-VNHYZAJKSA-N	332.404	1.013	30	50	EDEA	
Nc1nnnn1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	432162	PQUWDDSPFFDYDJ-GIDUJCDVSA-N	333.695	1.959	30	50	EDEA	
C=CCn1ncc(CN2CC[C@H]3[C@H](CCC(=O)N3CCNC)C2)c1C	215492587	XGGIPMDJKTUAMN-AEFFLSMTSA-N	345.491	1.410	30	50	EDEA	
CCOC[C@H]1CCN(/C(O)=N/Cc2ncccc2S(C)(=O)=O)C1	331164586	SOAVHOQBECMFSU-LBPRGKRZSA-N	341.433	1.258	30	50	EDEA	
C=C(C)CNC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1ccc2c(c1)CCC2	1875318090	DSDHUMXATVCVIP-IAGOWNOFSA-N	328.412	1.443	30	50	EDEA	
N#CC1(CN2C[C@@H](O)[C@H](Oc3cnn(Cc4ccccc4)c3)C2)CC1	888077288	ZILBLMHSLYGRNA-QZTJIDSGSA-N	338.411	1.659	30	50	EDEA	
Cc1noc(CN2CCCC[C@@H](NCc3cc(C#N)n(C)c3)C2=O)n1	888076289	UICINGMAHPWSQE-OAHLLOKOSA-N	342.403	1.259	30	50	EDEA	
C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1	20163935	QHZMAYFDHZMPSX-UHFFFAOYSA-N	334.401	1.675	30	50	EDEA	
CC(C)c1cc(C(=O)N2CCN(c3ncccc3C#N)CC2)n(C)n1	65534733	YAOHWOIGRSCYDO-UHFFFAOYSA-N	338.415	1.773	30	50	EDEA	
N#Cc1ccc(F)c(CN2CCC[C@@](O)(C(=O)N3CCCC3)C2)c1	331737905	VZIIBGZBDKCWNV-SFHVURJKSA-N	331.391	1.647	30	50	EDEA	
Cc1nc(CN(C)[C@H]2CCN(C(=O)c3ccc(C#N)c(C)n3)C2)no1	374545111	KUWMIYZVNBOWCO-AWEZNQCLSA-N	340.387	1.300	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC[C@H]2CCCNC2)cc1C(F)(F)F	237833533	IMFFSYPJINJLEG-JTQLQIEISA-N	347.362	1.855	30	50	EDEA	
C=CC[C@H](NS(=O)(=O)c1cc(Cl)c2c(c1)C[C@H](C)O2)C(=O)O	274906485	JLQDXGVCCBPBNY-UFBFGSQYSA-N	345.804	1.971	30	50	EDEA	
C#CCNC(=O)Cc1nc(C2(NC(=O)OC(C)(C)C)CCC2)no1	170606771	WHCACZFJFVSQKJ-UHFFFAOYSA-N	334.376	1.265	30	50	EDEA	
CC1(C)S[C@@H]2[C@@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O	13828187	BWWVAEOLVKTZFQ-ANPYOYFSSA-N	325.434	1.406	30	50	EDEA	
C=C1[C@H](NC(=O)NC2CCS(=O)(=O)CC2)C[C@H]2C[C@@H]1C2(C)C	2325800123	QWPWOHBOMMBADV-KWCYVHTRSA-N	326.462	1.854	30	50	EDEA	
Cc1cc(C(=O)N2CCOCC2)ccc1B1OC(C)(C)C(C)(C)O1	170004208	SPVGGXANEKAWFB-UHFFFAOYSA-N	331.221	1.767	30	50	EDEA	
N#Cc1cccc(N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)n1	354671408	JPHJGAVMAOVEHY-UHFFFAOYSA-N	343.412	1.046	30	50	EDEA	
CCS(=O)(=O)C[C@H](C)/N=C(/O)N1CCC(c2cnc[nH]2)CC1	328588682	VHTAATKPXZLZAE-NSHDSACASA-N	328.438	1.326	30	50	EDEA	
CCn1cnnc1[C@H]1CN(/C(O)=N/C2Cc3ccccc3C2)CCO1	328614535	AIIRTJNYRDQPOM-MRXNPFEDSA-N	341.415	1.753	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2c2cccc(F)c2)cn1	253623479	WBAOMLGJYLZMGL-HOCLYGCPSA-N	347.371	1.589	30	50	EDEA	
Cn1cnn(CC(O)=Nc2ccc3c(c2)N(C(=N)O)CCC3)c1=O	330325574	URJMUXSXWLXAHL-UHFFFAOYSA-N	330.348	1.115	30	50	EDEA	
CN1CCCN(C(=O)c2ccccc2NC(=O)CSCC#N)CC1	242147498	WSHIDFAQOOBEEK-UHFFFAOYSA-N	346.456	1.660	30	50	EDEA	
N#Cc1cccnc1N1CCc2nc(N)nc(N3CC=CCC3)c2CC1	72475204	WCPHFZYDITWZQM-UHFFFAOYSA-N	347.426	1.697	30	50	EDEA	
Cn1ncc2c(N[C@@H]3CCN(Cc4ccc(C#N)cc4)C3=O)ncnc21	192250207	HBYXHCRFILXYFQ-OAHLLOKOSA-N	347.382	1.448	30	50	EDEA	
C=CCc1ccc(OCC(=O)N2CCOC[C@]23CCOC3)c(OC)c1	377304052	MFBCYFIXECYASL-LJQANCHMSA-N	347.411	1.820	30	50	EDEA	
CC(C)Oc1ccc(NC(=O)N2C[C@@H](CO)C[C@H]2CO)cc1C#N	1875273785	GEBZTDSVEIRCJN-WFASDCNBSA-N	333.388	1.552	30	50	EDEA	
N#Cc1cc2n(n1)CCCN(C(=O)c1cccc3[nH]c(=N)sc13)C2	2100473653	RQEXDTGQDXWKFL-UHFFFAOYSA-N	338.396	1.823	30	50	EDEA	
C=CCNC(=O)[C@@H](C)N(c1ccc(OCC)cc1)S(C)(=O)=O	2458590	RXUZHFCNMWJXRS-GFCCVEGCSA-N	326.418	1.542	30	50	EDEA	
CC(C)[C@@](C)(C#N)NC(=O)CN(C)[C@H]1CCN(c2ccccc2)C1=O	245802158	JVFWGFQRSALYTJ-QFBILLFUSA-N	342.443	1.778	30	50	EDEA	
COc1ccc([C@H](NC(=O)c2ccc(C#N)nc2)[C@H]2C[C@H](O)C2)cn1	220647267	KPCMGABONDWCGC-LXZKKBNFSA-N	338.367	1.599	30	50	EDEA	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)O)CC(=O)N2C)cc1	13688894	PTVWYCUFZUEWKL-YZSSSTSJSA-N	336.369	1.899	30	50	EDEA	
CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)Cn2ccccc2=O)cn1	328635462	UUDMGCQGMHVNPJ-WMLDXEAASA-N	330.388	1.942	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2CCN(c3cc(C)nn3C)C2=O)N=N1	952883445	ZVBOBLALLCECMI-CYBMUJFWSA-N	342.403	1.306	30	50	EDEA	
COC(=O)c1cc2n(n1)CCN(Cc1cc(C#CCO)cs1)C2	65455619	ZCRYBKSXIIUPAV-UHFFFAOYSA-N	331.397	1.091	30	50	EDEA	
C=CCN(C(=O)c1c(C)nc2sccn12)[C@@H]1CCS(=O)(=O)C1	65527957	YEPUWMPOCSFTBO-LLVKDONJSA-N	339.442	1.520	30	50	EDEA	
CO[C@@H]1[C@H]2C[C@@H]3CN(/C(O)=N/C[C@@H]4CCCS(=O)(=O)C4)[C@H]1[C@H]3C2	329701932	HRJPZDVALJRKPQ-RODWMJHOSA-N	342.461	1.080	30	50	EDEA	
O=S(=O)(c1ccccc1)N1CCC[C@@H]1/C(O)=N/CCn1cccn1	328591050	UOFFWFVVTFPREW-OAHLLOKOSA-N	348.428	1.693	30	50	EDEA	
CCN1CCN(C(=O)c2sccc2C#N)C[C@@H]1c1nccn1C	328642232	YHXYMTWECUODHD-CYBMUJFWSA-N	329.429	1.872	30	50	EDEA	
C=CCN1C[C@H](C(=O)N(C)CCc2nc3cc(F)ccc3[nH]2)CC1=O	219761214	MUOVNAYUXWZWLZ-GFCCVEGCSA-N	344.390	1.737	30	50	EDEA	
CC(=O)N1CSC[C@@H]1C(=O)N1CCC(C#N)(c2ccccn2)CC1	374463650	YAFFOTQBWWYZEZ-CQSZACIVSA-N	344.440	1.387	30	50	EDEA	
N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cnccn3)C2)cc1	1875267936	HDBMRMJMJFSVSY-QGZVFWFLSA-N	335.411	1.924	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2c2cccc(F)c2)cn1	225685903	WBAOMLGJYLZMGL-GDBMZVCRSA-N	347.371	1.589	30	50	EDEA	
CCN(CCC#N)C(=O)CN1C[C@@H](O)C[C@H]1c1cc(F)ccc1F	246778325	RPIXQGWZJJZEKV-BBRMVZONSA-N	337.370	1.835	30	50	EDEA	
N#C[C@@H]1CN(Cc2ccccc2N2CCOCC2)CCN1C1CC1	371327464	NRRNRBCQMGCWSM-GOSISDBHSA-N	326.444	1.695	30	50	EDEA	
N#Cc1ncn(CC(=O)Nc2ccc(Br)cn2)c1C#N	180418910	JJFQIQXOCSIBDJ-UHFFFAOYSA-N	331.133	1.423	30	50	EDEA	
CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253609475	ULDAPNVYSDTSFM-KSWRQPAISA-N	334.453	1.334	30	50	EDEA	
C=CCN1C[C@H]2CN(C(=O)Cc3ccc(Cl)cc3)C[C@@]2(C(=O)O)C1	248182364	ZLMZGSFYHZVJJE-KSSFIOAISA-N	348.830	1.914	30	50	EDEA	
CC(=O)N1CCC[C@H]1C(=O)Nc1cc(C)n(-c2cccc(C#N)c2)n1	372472780	LFYOTCAVWGAWHT-INIZCTEOSA-N	337.383	2.002	30	50	EDEA	
Cc1cnn2cc(NS(=O)(=O)c3ccc(C#N)c(F)c3)cnc12	1875316702	BRJLZSQJOJIWOC-UHFFFAOYSA-N	331.332	1.849	30	50	EDEA	
C#CCN(CC#N)S(=O)(=O)C[C@H](C)NC(=O)OCc1ccccc1	1775991853	WCNXKRYEBLIBJG-AWEZNQCLSA-N	349.412	1.090	30	50	EDEA	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccncc1)C1=C(CCCC1=O)N2	4189132	QTSKLTQCBCIHOE-ZDUSSCGKSA-N	338.367	1.044	30	50	EDEA	
CCNC(=O)C[C@@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O	22184859	YDFRUZMFESWXDQ-UNIXRRRBSA-N	330.413	1.799	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)Nc2cnn(C)c2)cn1	328646171	SLKXPNQBTYBXBS-JSGCOSHPSA-N	335.387	1.092	30	50	EDEA	
O=C1[C@@H]2CSCN2C(=O)N1C/C(O)=N/Cc1ccc2c(c1)OCO2	328589759	XYUPUFWVCHJJKX-JTQLQIEISA-N	349.368	1.209	30	50	EDEA	
CN(Cc1cnccn1)/C(O)=N/[C@@H]1CCCC[C@H]1S(C)(=O)=O	331199577	ZSRKVHZFTMUKHM-CHWSQXEVSA-N	326.422	1.178	30	50	EDEA	
COc1ccc(CN2CCN(C)[C@@H](c3nc(C)no3)C2)cc1C#N	285441784	IWMHLSJLBVNCOC-OAHLLOKOSA-N	327.388	1.747	30	50	EDEA	
CCOC(=O)c1cc(C#N)c(SCC(=O)NC2CCCC2)nc1N	18227572	YUCWAZSFFSODCT-UHFFFAOYSA-N	348.428	1.863	30	50	EDEA	
CN1C(=O)CC[C@H]1C(=O)N1CCC(Oc2ccc(C#N)cc2)CC1	365402184	IMXMLXDXZFVURS-INIZCTEOSA-N	327.384	1.549	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cn1	225685920	WBAOMLGJYLZMGL-GOEBONIOSA-N	347.371	1.589	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(Cc2cnc3ccc(C#N)cn23)CCO1	328653906	XBOQVYYNIFEPQX-HNNXBMFYSA-N	337.387	1.391	30	50	EDEA	
O/C(=N/[C@H]1C=CCCC1)N1CCN(c2cncc3ncnn23)CC1	328651116	VWAIDJNWZTYVLF-ZDUSSCGKSA-N	327.392	1.269	30	50	EDEA	
CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)CNc1ccc(C#N)cc1)CC2	151335888	YKSWGNHZTUOOEO-IAGOWNOFSA-N	343.427	1.749	30	50	EDEA	
N#Cc1cccnc1N1CCN(CCC(=O)Nc2nccs2)CC1	244734609	NIUASRJQFSEDIK-UHFFFAOYSA-N	342.428	1.561	30	50	EDEA	
Cc1cc(CCNS(=O)(=O)N(C)[C@H](C)CC#N)cc(C)c1O	253398166	OMAYNANEVJZONT-CYBMUJFWSA-N	325.434	1.620	30	50	EDEA	
CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)cc1	19809225	POUOZDDIHDLLSR-INIZCTEOSA-N	332.400	1.931	30	50	EDEA	
N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1	4299890	HUWLIZQNYHTKTR-UHFFFAOYSA-N	330.256	1.980	30	50	EDEA	
C[C@@H](CN1CCOCC1)/N=C(/O)Nc1cn(C)nc1C(F)(F)F	331319104	HYXOYFHWLUDZFZ-VIFPVBQESA-N	335.330	1.486	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC[C@@](O)(c3cn(C(C)C)nn3)C2)N=N1	888096402	UCSUDZLXIHDMML-INIZCTEOSA-N	344.419	1.635	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(c3cnccn3)[C@H](C)C2)N=N1	2325892939	UYVOEGYGDBPRHB-CQSZACIVSA-N	326.404	1.869	30	50	EDEA	
NS(=O)(=O)C1(C(O)=Nc2ccc(OC3CCCC3)nc2)CC1	328597400	GSLQFQFMASRLOL-UHFFFAOYSA-N	325.390	1.812	30	50	EDEA	
CC(C)(C)n1ncc2c(O)nc(N3CCN(C4CC4)[C@H](C#N)C3)nc21	363521199	XTJHIRRTQVNBRO-GFCCVEGCSA-N	341.419	1.463	30	50	EDEA	
Cc1ncc(S(=O)(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)cc1C#N	261607149	CYAVEKONMZYECH-CQDKDKBSSA-N	349.412	1.668	30	50	EDEA	
COc1ccc([C@H](NC(=O)C2(C#N)CCOCC2)[C@H]2C[C@@H](O)C2)cn1	220583928	RXZKJFMXHSEEAE-DZKIICNBSA-N	345.399	1.339	30	50	EDEA	
C#CC[C@@H](CO)NC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1	408517691	MUARDBYJCYOVFC-AWEZNQCLSA-N	327.384	1.287	30	50	EDEA	
C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCC(C)(C#N)CC1	272613174	SQNZHXIHECJBLT-ZDUSSCGKSA-N	326.400	1.986	30	50	EDEA	
C=CCn1c(S(=O)(=O)Cc2ccc(OC(F)F)cc2)n[nH]c1=O	170617084	BSHMQVCZWJGBAE-UHFFFAOYSA-N	345.327	1.333	30	50	EDEA	
CC1(C)CC[C@@H](CNC(=O)N2CCN(c3ccc(C#N)cn3)CC2)O1	188700529	JYMVZOVRPWZGES-HNNXBMFYSA-N	343.431	1.742	30	50	EDEA	
CC(=O)N1C[C@@H](NC(=O)c2cc(C#N)c[nH]2)CC[C@@H]1C(F)(F)F	886035049	WSGLWOGSZCENOF-CMPLNLGQSA-N	328.294	1.558	30	50	EDEA	
CN(C)[C@H](CNC(=O)C(=O)N[C@@H]1CC[C@H](CC#N)C1)c1ccsc1	2325771635	BSVPMDNVRMBHPL-BPLDGKMQSA-N	348.472	1.666	30	50	EDEA	
C[C@H]1CN(C(=O)c2ccc(C#N)n2C)CCN1c1ccncc1F	2325782085	VSZWYJBTGZGAIV-LBPRGKRZSA-N	327.363	1.782	30	50	EDEA	
C=CCS[C@H](C)C(=O)N1CCCn2nc(C(=O)NC3CC3)cc2C1	65384574	BJFKNPOHHUWYRI-GFCCVEGCSA-N	348.472	1.815	30	50	EDEA	
Cc1nnc([C@@H]2CN(C(=O)[C@@H](C)Oc3cccc(C#N)c3)CCO2)o1	328610352	HJBAGXDCDQNQQQ-ABAIWWIYSA-N	342.355	1.617	30	50	EDEA	
Nc1n[nH]c(CCNC(=O)CC2=C(c3ccccc3)CCC2=O)n1	426474191	HCROIGBHJAPEQR-UHFFFAOYSA-N	325.372	1.252	30	50	EDEA	
Cc1cncc(N=C(O)N2CCO[C@@H](c3ccnc(N(C)C)n3)C2)c1	328622227	IHGHCXDTJPTYIZ-OAHLLOKOSA-N	342.403	1.865	30	50	EDEA	
N#Cc1cc(C(=O)N[C@H]2CCCN(c3ncccn3)C2)ccc1F	373373690	SMCYHEOTULPYTR-AWEZNQCLSA-N	325.347	1.886	30	50	EDEA	
CC(C)C(=O)N1CC(F)(CN=c2[nH]c3c(cc2C#N)CSCC3)C1	1875313313	KHIDPMQBLSKTQJ-UHFFFAOYSA-N	348.447	1.783	30	50	EDEA	
CC(=O)N1C[C@H](NC(=O)c2ccnc(C#N)c2)CC[C@@H]1C(F)(F)F	886051502	IQWFLDDSIRMFGD-DGCLKSJQSA-N	340.305	1.625	30	50	EDEA	
C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl	12647529	HCZQSEIPAPMAKL-UHFFFAOYSA-N	345.790	1.723	30	50	EDEA	
C#CCCS(=O)(=O)NC(=O)c1cnn(-c2ccccc2C)c1C	225525362	XVDSRBKSDGGYPM-UHFFFAOYSA-N	331.397	1.572	30	50	EDEA	
C=CCN1CCC[C@H]1C(=O)N1CCN(Cc2ccccc2CO)CC1	55405292	QPMCDMSYMJAXMO-IBGZPJMESA-N	343.471	1.474	30	50	EDEA	
CS(=O)(=O)C1(C/N=C(/O)[C@H]2CCn3cncc3C2)CCCC1	329186991	GRNDQKBEDREXJG-LBPRGKRZSA-N	325.434	1.759	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1CCC[C@@H]1CN1CCCCC1	253433206	TZIIUQCNXWLIDG-CQSZACIVSA-N	334.445	1.592	30	50	EDEA	
CCN1CCN(C2CCN(C[C@@H](O)c3ccc(C#N)cc3)CC2)C1=O	372010562	PFRRYUHZWYDFFW-GOSISDBHSA-N	342.443	1.814	30	50	EDEA	
Cc1ccc(C#N)c(N2CCC[C@](O)(c3cn(C(C)C)nn3)C2)n1	284431601	DRWINQLGXPVTCG-QGZVFWFLSA-N	326.404	1.922	30	50	EDEA	
COc1cc(C#N)ccc1OCCN1CCOC[C@@H]1[C@H]1CCC[C@@H]1O	284781035	LLPHSFQMPFFNMO-ZACQAIPSSA-N	346.427	1.807	30	50	EDEA	
N#Cc1cccnc1-c1ccc(C(=O)NCCN2CCOCC2)cc1	426360128	UBCZAPYPNGDOSV-UHFFFAOYSA-N	336.395	1.682	30	50	EDEA	
CC1(C)OB(c2cnn(S(=O)(=O)c3ccccc3)c2)OC1(C)C	169745610	NPRHNPBHUVCHKP-UHFFFAOYSA-N	334.206	1.419	30	50	EDEA	in-vitro
CCn1nc2c(c1C(=O)N1CCN(CCC#N)CC1)C[C@H](C)O[C@@H]2C	1875314057	FSHFILIJWYPASZ-UONOGXRCSA-N	345.447	1.597	30	50	EDEA	
CCC[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(O)NC2=O	217466979	WOGGNUSPRWNNDB-MGTHKWJCSA-N	334.379	1.952	30	50	EDEA	
C=CCSc1nc(O)c2c(n1)NC(=O)C[C@@H]2c1cnn(C)c1C	820497025	XUPNWQCOQOQNAT-SECBINFHSA-N	331.401	1.976	30	50	EDEA	
CN1CCN(C[C@H]2CCCN(C(=O)c3cc(F)cc(C#N)c3)C2)CC1	952984509	VASZJECZVSWZBP-OAHLLOKOSA-N	344.434	1.797	30	50	EDEA	
COc1cc(/C=N/n2cnnc2)cc(I)c1O	297344	LUYJJBGVWZBKSL-LNKIKWGQSA-N	344.112	1.479	30	50	EDEA	
C/N=C(/O)c1cccc(CC/N=C(/O)N2CCN3CCOC[C@@H]3C2)c1	328587465	WUWYUZDBTKETCL-INIZCTEOSA-N	346.431	1.094	30	50	EDEA	
N#Cc1ccc(CCC(=O)N[C@@H]2C[C@@H](Cn3cccn3)C[C@H]2O)cc1	1875402667	JPHPBYTVMIONAQ-KZNAEPCWSA-N	338.411	1.643	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@H](Cc2cccnc2)C(=O)O)N=N1	2325901123	UWMZWPCBMGKSDV-AWEZNQCLSA-N	328.372	1.797	30	50	EDEA	
C=CCN1C(=S)N(c2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@H]21	4757610	RKLMPWGQJFBBBL-OLZOCXBDSA-N	326.418	1.584	30	50	EDEA	
C=CCN(CC=C)C(=O)CN1CCc2c(nnn2-c2ccccc2)C1	366612969	JHZMZLKHBIVFSJ-UHFFFAOYSA-N	337.427	1.826	30	50	EDEA	
COC[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)o1)c1ccnn1C	222592885	QEUARJRIAYRKFV-CYBMUJFWSA-N	331.372	1.253	30	50	EDEA	
Cc1cc(C#N)c(N2C[C@H](CO)[C@H](CN(C)CCN(C)C)C2)nc1C	91462262	PMPHUTVRIRQDOL-QZTJIDSGSA-N	345.491	1.108	30	50	EDEA	
N#Cc1ccc(Br)nc1NC[C@@H]1CCCS(=O)(=O)C1	1337993573	UPNALJTUXGQGOE-VIFPVBQESA-N	344.234	1.952	30	50	EDEA	
C[C@H]1C=C[C@@H](C)[C@](C)(COS(C)(=O)=O)[C@@H]1COS(C)(=O)=O	101138278	CWPJVUYACSLZRL-LOWDOPEQSA-N	340.463	1.403	30	50	EDEA	
Cc1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2c[nH]c(C#N)c2)on1	347363988	YVZLAZVIQAYLEX-JSGCOSHPSA-N	331.351	1.525	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H](C)c2nnc(C(=O)OC)s2)N=N1	2325899665	QGFWIAZRRAJHNG-VIFPVBQESA-N	335.389	1.858	30	50	EDEA	
C=CCn1c(Sc2nc(C)cs2)nc2c1c(=O)[nH]c(=O)n2C	2352983	VGUQVCQXXCXSIB-UHFFFAOYSA-N	335.414	1.525	30	50	EDEA	
C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)c1	56337462	PIGDSKDHCCBDFG-ZDUSSCGKSA-N	338.429	1.862	30	50	EDEA	
CCCn1nnc2cc(C(=O)OC)cc(B3OC(C)(C)C(C)(C)O3)c21	170008560	NLCXXBWUZWXUAO-UHFFFAOYSA-N	345.208	1.927	30	50	EDEA	
Cc1noc(CC/N=C(/O)N2CCN(Cc3cscn3)CC2)n1	328737999	KOBWIKVFHQMVEB-UHFFFAOYSA-N	336.421	1.109	30	50	EDEA	
C=C1CCN(S(=O)(=O)c2ccc(CS(C)(=O)=O)cc2)CC1	330788527	ADKNUYXDKGUUTE-UHFFFAOYSA-N	329.443	1.572	30	50	EDEA	
CN1C(=O)CN(S(=O)(=O)c2cccc(C#N)c2)c2ccccc21	175030186	FZOBHONDYOWYLG-UHFFFAOYSA-N	327.365	1.730	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCC[C@H](c3nccn3CC(N)=O)C2)cc1	95527971	PPHLKVGNZGKGJU-HNNXBMFYSA-N	337.383	1.260	30	50	EDEA	
CN1CCC(N2CCC(CNC(=O)c3ccc(C#N)nc3)CC2)CC1	299766362	NPJABOPVEQZYNK-UHFFFAOYSA-N	341.459	1.489	30	50	EDEA	
C=CCN(C)C(=O)c1cn(C[C@@H]2CCCN2C(=O)OC(C)(C)C)nn1	408519713	SSWFSPQKOOUEFX-ZDUSSCGKSA-N	349.435	1.936	30	50	EDEA	
CO[C@]1(C)C[C@H](/N=C(/O)N2CCO[C@H](c3nncn3C)C2)C1(C)C	328625429	KSXFNOMCEIGNOC-MQIPJXDCSA-N	337.424	1.306	30	50	EDEA	
N#Cc1cc2c(nc1N1CC[C@H](N3CCOCC3)[C@@H](O)C1)CCCC2	247663704	VDADCFQOBAQMQK-ROUUACIJSA-N	342.443	1.104	30	50	EDEA	
CC(=O)N1C[C@H](NC(=O)c2cc(C#N)cn2C)CC[C@@H]1C(F)(F)F	886034972	LMOMRDKNHWDCPP-DGCLKSJQSA-N	342.321	1.568	30	50	EDEA	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(CC=C)C2=O)cc1OC	2932114	ZRYDLZYNDSOAPY-JLHYYAGUSA-N	342.351	1.908	30	50	EDEA	
CNS(=O)(=O)c1ccc(-c2cc(C3CC3)nc(N)c2C#N)cc1	67771878	CCEDGMZDFNPZFB-UHFFFAOYSA-N	328.397	1.988	30	50	EDEA	
CNS(=O)(=O)[C@@H]1CCCN(c2c(C#N)cnc3ccccc23)C1	363416226	ZMEOIZKEIIIBKE-CYBMUJFWSA-N	330.413	1.624	30	50	EDEA	
Cc1nsc(N2CCN(C(=O)c3ncccc3O)CC2)c1C#N	291137927	OSVNWNFAVTWJCX-UHFFFAOYSA-N	329.385	1.386	30	50	EDEA	
C[C@H]1CNCCN1S(=O)(=O)c1cc(Br)cc(C#N)c1	193357914	AACRPRVNADRNHN-VIFPVBQESA-N	344.234	1.303	30	50	EDEA	
OCC#Cc1csc(CN2C[C@H](Cc3ccccn3)[C@@H](O)C2)c1	1615954326	BBSWDKKSJYYHSN-YJBOKZPZSA-N	328.437	1.522	30	50	EDEA	
COc1ccc([C@H]2C[C@@]3(O)NC(=O)[C@@](C#N)([C@@H]3C)C2(C#N)C#N)cc1	169305081	UOJQEHSZVBJXEH-AOYRSGHYSA-N	336.351	1.181	30	50	EDEA	
N#CC[C@@H](O)CN1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1	253430301	QGUJQPLDJZXRMZ-ZWKOTPCHSA-N	343.475	1.190	30	50	EDEA	
CCC[C@@H](C#N)NS(=O)(=O)c1ncn2cc(C(=O)OC)ccc12	952992250	CATZIKZTSGIXHG-NSHDSACASA-N	336.373	1.091	30	50	EDEA	
C#CCCC1(CCC(=O)N=c2ccn([C@@H]3CCN(C)C3=O)[nH]2)N=N1	2325899900	CWHZEGGPUNBLTI-GFCCVEGCSA-N	328.376	1.002	30	50	EDEA	
N#C[C@@H]1CN(C(=O)c2ncncc2Cl)CCN1Cc1ccccc1	175220742	CVMOJLNFTXYNMV-CQSZACIVSA-N	341.802	1.980	30	50	EDEA	
Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1	253496065	AMHSMPPRQCGVEY-UHFFFAOYSA-N	348.233	1.728	30	50	EDEA	
C=C(C)CN(CC)c1nnnn1CC1C[C@@H]2CC[C@H](C1)S2(=O)=O	1336211045	ZDDMWYQBKAGOEW-AGUYFDCRSA-N	339.465	1.431	30	50	EDEA	
C=C1C/C(=C\C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@@H]23	63252047	FCEVNJIUIMLVML-UXAATIMYSA-N	333.384	1.113	30	50	EDEA	biogenic
C=CCN1C[C@@H](C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)CC1=O	952961182	UCNYLEUFOWCWSU-ZDUSSCGKSA-N	325.372	1.753	30	50	EDEA	
CCN1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	196240018	WTFPPCPYLZHSQU-UHFFFAOYSA-N	344.264	1.764	30	50	EDEA	in-vitro
C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(F)c1	15077968	FGJFGKZXYNDWMP-KRWDZBQOSA-N	345.418	1.717	30	50	EDEA	
C=CCN(C(=O)Cc1ccc(C(=O)O)cc1)[C@@H]1CCS(=O)(=O)C1	263324268	JTUKRHDEGFITTN-CQSZACIVSA-N	337.397	1.129	30	50	EDEA	
Cn1cc(S(=O)(=O)NC2(C#N)CCCCC2)c(Br)n1	952993718	KXLIUGSXUAOSSZ-UHFFFAOYSA-N	347.238	1.687	30	50	EDEA	
C[C@@H](Cn1ccnc1)C(=O)NS(=O)(=O)Cc1ccc(C#N)cc1	1775998509	XZTAEJDGBPQRPL-LBPRGKRZSA-N	332.385	1.037	30	50	EDEA	
O/C(=N/C[C@H]1COC2(CCOCC2)O1)N1CCc2ccccc2CC1	328587062	LYQXEYZXJDEORE-KRWDZBQOSA-N	346.427	1.923	30	50	EDEA	
N#Cc1cccc(CN2CCN(C(=O)C3CCCC3)C[C@H](O)C2)c1	97499538	WDKGYELLXRCISA-GOSISDBHSA-N	327.428	1.754	30	50	EDEA	
N#Cc1ccccc1C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1N1CCCCC1	1565525480	QDTVUOJMTOJWGM-MHORFTMASA-N	325.412	1.930	30	50	EDEA	
C[C@@H](NCCNS(=O)(=O)c1cccnc1)c1ccc(C#N)cc1F	170593676	XVFXQROMYBZELN-GFCCVEGCSA-N	348.403	1.721	30	50	EDEA	
CC[C@]1(O)CCN(C(=O)CC2=C(c3ccccc3)CCC2=O)C[C@@H]1O	222220850	JPWJAAAUBJRCAT-ICSRJNTNSA-N	343.423	1.928	30	50	EDEA	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCCN(c2ccccn2)CC1	225753583	WMEIMHLNZOZRQZ-AWEZNQCLSA-N	337.449	1.072	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1c1cccnn1)C(O)=Nc1cccnc1	328655425	YKFCJCVCVWHALK-JSGCOSHPSA-N	330.367	1.966	30	50	EDEA	
N#Cc1cccnc1NCCOC(=O)c1cc2n(c1)CCCNC2=O	2325854098	OBBHHJMSWNTYFO-UHFFFAOYSA-N	339.355	1.157	30	50	EDEA	
C#CCCC1(CCNC(=O)C[C@H]2CCCC[C@@]23NC(=O)NC3=O)N=N1	2325900307	SZDYPXPOPUNATJ-SJKOYZFVSA-N	345.403	1.227	30	50	EDEA	
CN1CCC[C@@]2(CCN(Cc3ccc(C#CCCO)cc3)C2)C1=O	67472899	KZYQJYGWIONIGF-FQEVSTJZSA-N	326.440	1.865	30	50	EDEA	
O=S1(=O)CCC[C@@H](CC(O)=Nc2n[nH]c(C(F)(F)F)n2)C1	328848820	REVRQJMAUXJJTR-LURJTMIESA-N	326.300	1.626	30	50	EDEA	
C=C(C)CCN(CC(=O)NC)C(=O)c1ccc2c(c1)CCC(=O)N2C	1857532563	KHYGALZOILTHEV-UHFFFAOYSA-N	343.427	1.750	30	50	EDEA	
CCO[C@@]1(CN(C)C(=O)c2cc(C#N)c3n2CCCC3)CCOC1	2325801013	QUJKCTZVYSFHLL-GOSISDBHSA-N	331.416	1.964	30	50	EDEA	
N#Cc1ccc(F)c(CN2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)c1	285580306	SQFKWHBZDGXXEP-DOTOQJQBSA-N	331.391	1.800	30	50	EDEA	
CCc1nccn1[C@H]1CCCN(S(=O)(=O)N(C)C[C@@H](C)C#N)C1	241383156	MSXHZDUCRMEBSO-KBPBESRZSA-N	339.465	1.419	30	50	EDEA	
CC(=O)N1CCN(C[C@H]2CC[C@@H](Cc3ccc(C#N)cn3)O2)CC1	952853162	WVPFDZGHGGFACX-ZWKOTPCHSA-N	328.416	1.207	30	50	EDEA	
N#Cc1nc(-c2ccc(F)cc2)oc1S(=O)(=O)N1CCOCC1	1775975911	MCWAQJLRICCULY-UHFFFAOYSA-N	337.332	1.373	30	50	EDEA	
N#Cc1ccccc1S(=O)(=O)N[C@@H]1C[C@H]2CO[C@@H](C3CC3)CN2C1	1875245419	ZCVCCASAEUHCDS-OWCLPIDISA-N	347.440	1.088	30	50	EDEA	
N#Cc1nnc2ccccc2c1Sc1nnnn1[C@H]1CCOC1	2325844024	WSCUOWSDVNXOLW-VIFPVBQESA-N	325.357	1.601	30	50	EDEA	
Cc1ccccc1NC(=O)Cc1noc(C2(C#N)CCNCC2)n1	2325853578	VLPRIPBYBVPVJO-UHFFFAOYSA-N	325.372	1.704	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@@]23CCC[C@@](C(=O)OC)(CO2)C3)N=N1	2325892915	PZYLLOFERDYGPC-IRXDYDNUSA-N	347.415	1.961	30	50	EDEA	
CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1	450029	FBYYBPONWVRMBJ-AWEZNQCLSA-N	348.311	1.442	30	50	EDEA	
C=CCNC(=O)CSc1nnc(Cn2nccc2C)n1C1CC1	2792556	OYYWWLMRRJHOMO-UHFFFAOYSA-N	332.433	1.561	30	50	EDEA	
CC(C)NC(=O)Nc1ccc(C(=O)NS(=O)(=O)CCC#N)cc1	253424471	GSAISLYCHQZVTC-UHFFFAOYSA-N	338.389	1.190	30	50	EDEA	
CC(C)N1C(=O)N[C@@H]2CN(C(=O)COc3ccccc3C#N)CC[C@@H]21	286514767	XJGGRSUPROBXQO-CABCVRRESA-N	342.399	1.340	30	50	EDEA	
Cn1ccnc1CN1C[C@@H](F)C[C@H]1CNC(=O)c1cccc(C#N)c1	275721119	OISPMHXDCYLVEA-HOTGVXAUSA-N	341.390	1.634	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(c3ncc(F)cn3)CC2)N=N1	952880280	FIACPFFBNDOVIP-UHFFFAOYSA-N	330.367	1.620	30	50	EDEA	
C=CCn1cnnc1SCC(=O)Nc1ccccc1C(=O)OC	4751834	XVPVZSLKYJEDCM-UHFFFAOYSA-N	332.385	1.982	30	50	EDEA	
CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1	188286	YFNZMFAURGJZIO-GFCCVEGCSA-N	326.356	1.637	30	50	EDEA	
C=CCNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1	3004944	CKFAUJPMAGJWHQ-UHFFFAOYSA-N	347.234	1.372	30	50	EDEA	
Cc1nnc(N2C[C@@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)c(C#N)c1C	253392236	OENZENQFSXZGBO-BFUOFWGJSA-N	344.378	1.815	30	50	EDEA	
Cc1ncc(S(=O)(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cc1C#N	261607156	CYAVEKONMZYECH-UGFHNGPFSA-N	349.412	1.668	30	50	EDEA	
C=C(C)CN(CC)C(=O)C(=O)Nc1cn(Cc2ccccc2)nn1	241923320	UEZRSKRCXFMARD-UHFFFAOYSA-N	327.388	1.690	30	50	EDEA	
Cn1nccc1N1CCC[C@@H](NC(=O)c2ccc(F)c(C#N)c2)C1	284577785	GBHFVVHOJQHHQV-CQSZACIVSA-N	327.363	1.830	30	50	EDEA	
C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23	95627757	FCEVNJIUIMLVML-QPSVUOIXSA-N	333.384	1.113	30	50	EDEA	biogenic,in-vitro
C/N=C(/NCc1ncnn1C)N(C)CCOc1ccc(Cl)cc1	86651024	AHKHQMXVXFWWSG-UHFFFAOYSA-N	336.827	1.555	30	50	EDEA	
CC(C)(C)[C@H](C#N)NC(=O)c1cccc([C@]2(C)NC(=O)NC2=O)c1	164368821	CTYQLCCHUWGZCZ-SJCJKPOMSA-N	328.372	1.409	30	50	EDEA	
C=CCN(C(=O)c1c2c(nn1C)CCS(=O)(=O)C2)C(C)(C)C	906035113	VNVJXNWJDVDFBX-UHFFFAOYSA-N	325.434	1.318	30	50	EDEA	
CC(C)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(N)(=O)=O	1857786480	IRSVARIKBHOSLB-UHFFFAOYSA-N	339.266	1.832	30	50	EDEA	
COc1cc(CN[C@H]2COC[C@H]2Oc2cnn(C)c2)ccc1C#N	888078308	IGIOOVCCRDSFJZ-DOTOQJQBSA-N	328.372	1.236	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)C(O)=Nc1cnn(C)c1	328621716	AQXFESMWIKJOTI-ZFWWWQNUSA-N	347.398	1.300	30	50	EDEA	
CCn1ncnc1C/N=C(/O)N1CCC[C@H](Oc2ncccc2F)C1	328588999	WATXOIZQRYYDRB-LBPRGKRZSA-N	348.382	1.790	30	50	EDEA	
Cc1c(N=C(O)[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)cnn1C	329882725	QGXCCGUTJMXZEP-NHYWBVRUSA-N	330.392	1.578	30	50	EDEA	
Cc1cc(C)c(C(=O)N2CCN(c3ncccc3C#N)CC2)c(=O)[nH]1	91655900	ZPMPEBVNLZHABH-UHFFFAOYSA-N	337.383	1.221	30	50	EDEA	
CC1(C)CCCN(C(=O)c2ccn(CCn3cccn3)n2)[C@H]1C#N	296951675	XWSMEGQKZWVXIO-HNNXBMFYSA-N	326.404	1.934	30	50	EDEA	
Cc1cc(C)c(C#N)c(NC[C@H]2C[C@H](c3nncn3C)C[C@H]2O)n1	685941218	VEHNLSSABZKLBM-GZBFAFLISA-N	326.404	1.665	30	50	EDEA	
C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C[C@@H](O)C(F)(F)F	408514967	BPNSLISTGDHHDU-SWLSCSKDSA-N	327.350	1.988	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCCN(C(=O)Cc3cccnc3)CC2)cn1	1772711782	FVGNYKNGPRFGPY-UHFFFAOYSA-N	349.394	1.265	30	50	EDEA	
N#C[C@@H](NC(=O)[C@H]1CCS1(=O)=O)c1ccc(Cl)c(Cl)c1	1875368184	XRXNFKCKDMSQQL-GHMZBOCLSA-N	333.196	1.861	30	50	EDEA	
CC(C)(CCN=c1cc[nH]cc1C#N)NC(=O)c1nnn2ccccc12	1875330432	XSUHORPQKPHNRN-UHFFFAOYSA-N	349.398	1.428	30	50	EDEA	
CN1CCC(N2C[C@@H](Nc3ccc([N+](=O)[O-])cc3C#N)CC2=O)CC1	1776006196	SRYLVCWKALDGMG-ZDUSSCGKSA-N	343.387	1.573	30	50	EDEA	
COC(=O)C1=C(C(C)=O)[C@H](c2ccc(Cl)cc2)N2NN=NC2=N1	118302	JKDTWJQFFBZRAN-LBPRGKRZSA-N	333.735	1.954	30	50	EDEA	
C/N=C(/O)[C@@H]1CN(CC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)CCO1	328600537	YLBBITALPPOAIA-KGLIPLIRSA-N	341.452	1.921	30	50	EDEA	
COc1cccc(F)c1N=C(O)N1CCN(C[C@H](C)O)C[C@H]1C	330583198	VDBDTYIZRFJKKW-NEPJUHHUSA-N	325.384	1.767	30	50	EDEA	
C#CCOc1ccccc1NC(=O)N(C)[C@@H]1CCN(CC=C)C1=O	281936804	KZAGIDCUSJMFFH-OAHLLOKOSA-N	327.384	1.949	30	50	EDEA	
Cn1c(NCc2cc(Cl)cc3c2OCC3)c(C#N)c(=O)n(C)c1=O	182619041	YLNMYIQVSBSMAE-UHFFFAOYSA-N	346.774	1.156	30	50	EDEA	
C=C(C)CN(CC)C(=O)[C@@H]1CCC(=O)N(CCCN2CCCC2=O)C1	14948843	JIYGBTFEFWUURU-MRXNPFEDSA-N	349.475	1.662	30	50	EDEA	
COc1ccc(CN2C[C@H](n3ccnn3)[C@H](N(C)C)C2)cc1C#N	888094493	VMXHOODRNBCEDR-CVEARBPZSA-N	326.404	1.145	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2Cc3ccc(F)cc3C(=O)O2)N=N1	2325891606	QERYPXWCPZPACF-CQSZACIVSA-N	329.331	1.989	30	50	EDEA	
N#C[C@]12C(=O)NC(=O)[C@]1(C#N)[C@H]1C=C[C@H]2[C@H]2C=C(c3ccccc3)[C@H]21	104284362	JIRRNDLKJLUEHF-YSBNHYEQSA-N	327.343	1.808	30	50	EDEA	
CC(C)n1cc([C@@]2(O)CCN(C(=O)c3ccc(C#N)cc3)C2)nn1	284796171	LXJLJFQHGXYISR-QGZVFWFLSA-N	325.372	1.464	30	50	EDEA	
N#Cc1cccc(C(=O)NC2CCN(C(=O)N3CCOCC3)CC2)c1	220277316	MYWOPWVNPMBUIT-UHFFFAOYSA-N	342.399	1.205	30	50	EDEA	
Cc1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)Nc2ccn(C)n2)on1	328648436	UNMHDIGLABMEFC-RYUDHWBXSA-N	336.371	1.655	30	50	EDEA	
CC#CC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CCOC2	1875369928	QVXAJBFYRDHMDW-KDOFPFPSSA-N	336.432	1.790	30	50	EDEA	
CS(=O)(=O)N1CCN(c2oc(-c3cccs3)nc2C#N)CC1	170623840	RQGDTSHFBIEBMX-UHFFFAOYSA-N	338.414	1.356	30	50	EDEA	
CN(C)C1(Cn2ccc3nc(O)c(C#N)cc3c2=O)CCOCC1	67675064	DRKRUIXSDMGIIY-UHFFFAOYSA-N	328.372	1.085	30	50	EDEA	
Cn1nc2c(cc1=O)CN(/C(O)=N/Cc1noc3c1CCCC3)CC2	329716984	XCBGLFRUKWMHFD-UHFFFAOYSA-N	343.387	1.119	30	50	EDEA	
COc1ncncc1N=C(O)N1CCOC[C@H]1c1nnc(C(C)C)o1	328625420	KSNRLQWTYUUMJV-NSHDSACASA-N	348.363	1.611	30	50	EDEA	
C=C1C/C(=C\C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23	4042314	FCEVNJIUIMLVML-ARDNGTNNSA-N	333.384	1.113	30	50	EDEA	biogenic,in-vitro
C=CCNC(=O)CN1C[C@@H](O)[C@H](Cc2ccc3ccccc3n2)C1	1704302303	HSBKAQGHRXLCGH-CRAIPNDOSA-N	325.412	1.372	30	50	EDEA	
C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cccnc1	5639062	YMEUUUPRFCAUTQ-UHFFFAOYSA-N	345.428	1.477	30	50	EDEA	
N#CC1(CCCNc2cccc(C(=O)NCCO)c2)CCOCC1	241439936	NNOTVVMZSMQJIR-UHFFFAOYSA-N	331.416	1.921	30	50	EDEA	
COc1ncc(C)cc1N=C(O)N1CCO[C@H](c2nncn2C)C1	328642843	YNSFWEHWQBFKQO-LBPRGKRZSA-N	332.364	1.146	30	50	EDEA	
Cc1nnc([C@H]2CN(C(=O)[C@@H](C)Oc3ccccc3C#N)CCO2)o1	328609115	CHKKRFOUFXGFBJ-IAQYHMDHSA-N	342.355	1.617	30	50	EDEA	
CN(C[C@@H]1CCCN(C)[C@H]1c1ccnn1C)C(=O)c1cc(C#N)c[nH]1	331521344	VYGWDEGTJKXMAJ-WMLDXEAASA-N	340.431	1.775	30	50	EDEA	
CCOC(=O)c1ccc(OC)c(S(=O)(=O)N(C)[C@H](C)C#N)c1	241446922	NPPQRLLFOUNUDO-SNVBAGLBSA-N	326.374	1.404	30	50	EDEA	
C#CCCC1(CCC(=O)NCCCNc2cc(OC)ncn2)N=N1	2325894927	YOXNRUUFPZJUEQ-UHFFFAOYSA-N	330.392	1.759	30	50	EDEA	
CC1=NN(C(N)=S)C(=O)/C1=N/Nc1ccccc1C(F)(F)F	100527680	JFMSHBJRUARVTQ-GIJQJNRQSA-N	329.307	1.935	30	50	EDEA	
C=CCN(C)C[C@]1(O)CCCN(Cc2cc(OC)ccc2F)C1=O	67695572	NMQSPLBOWXJZKP-GOSISDBHSA-N	336.407	1.806	30	50	EDEA	
C[C@@]1(CO)Cc2ccccc2N1CC(=O)N(CCC#N)CCC#N	328598747	OHUOOUGNNHQPAF-SFHVURJKSA-N	326.400	1.456	30	50	EDEA	
Cc1cc(C/N=C(/O)N2CCn3ncnc3C2)cc(N2CCCC2)n1	329694077	AWULRXGLFXBVSP-UHFFFAOYSA-N	341.419	1.512	30	50	EDEA	
C[C@@H]1CCO[C@@H]1C(=O)N1CCN(Cc2ccc(C#N)cc2)C(=O)C1	370559860	AHJSAVAHFZJIFD-DYVFJYSZSA-N	327.384	1.154	30	50	EDEA	
Cn1ccnc1[C@H](O)C1CCN(c2nc3ccccn3c2C#N)CC1	241231219	KTBUZJYOIOMIBY-MRXNPFEDSA-N	336.399	1.889	30	50	EDEA	
Cn1nccc1[C@@H](O)c1cc2n(n1)CCCN(c1ccc(C#N)cn1)C2	223629861	GUOAPOFGXLIXAY-SFHVURJKSA-N	349.398	1.375	30	50	EDEA	
O=C(ON1C(=O)CCC1=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	392033	BDNYCEKWUBRCBJ-ZDUSSCGKSA-N	346.339	1.395	30	50	EDEA	in-vitro
C[C@H]1OCC[C@]1(F)C(=O)N1CC2(C1)CN(c1cccc(F)c1C#N)C2	1875406531	GQHYJKHIDPLTBR-KZULUSFZSA-N	347.365	1.863	30	50	EDEA	
C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H]1CCCNCC1)CC2	91876757	SUAWLOFATQFVAO-MRXNPFEDSA-N	333.476	1.793	30	50	EDEA	
COC(=O)c1ccccc1N(C)C(=O)Cn1ccc(C)c(C#N)c1=O	185031435	ZXMFYBNBOBTZGX-UHFFFAOYSA-N	339.351	1.478	30	50	EDEA	
CS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)c1ccccc1C#N)C2	216809227	WHDHJPQXHAIMQQ-OCCSQVGLSA-N	333.413	1.054	30	50	EDEA	
N#Cc1nccnc1N1C[C@H](O)[C@H](Cc2ccnc3ccccc23)C1	1857713948	YMSBXJKGJKUMGS-KDOFPFPSSA-N	331.379	1.936	30	50	EDEA	
Cc1cc(N2CCC[C@H](NC[C@@H](O)c3ccc(C#N)cc3)C2)n(C)n1	819265470	FZJFBTJEQJQLJY-ZWKOTPCHSA-N	339.443	1.892	30	50	EDEA	
Cc1ccc(-c2cnc(CNS(=O)(=O)N(C)CCC#N)[nH]2)cc1	1775993219	PFHGOSGOHOZOIO-UHFFFAOYSA-N	333.417	1.565	30	50	EDEA	
Cn1c(=O)[nH]c(N2CCC[C@@H]2c2cc(F)ccc2F)c(C#N)c1=O	2325780809	RAAZIBYPTDKHEQ-CYBMUJFWSA-N	332.310	1.565	30	50	EDEA	
C#CCCC1(CCNC(=O)c2nn(-c3cnn(C)c3)nc2C)N=N1	2325887282	BBQABTODABBTDY-UHFFFAOYSA-N	326.364	1.005	30	50	EDEA	
N/C(=N\OC(=O)CCC(=O)O)c1ncc(C(F)(F)F)cc1Cl	4051674	XKVNQGCOWOVCOI-UHFFFAOYSA-N	339.657	1.782	30	50	EDEA	
CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)/C(O)=N/CCn1cccn1	328629179	OOLQMLJUXDFDRI-IRXDYDNUSA-N	342.447	1.817	30	50	EDEA	
C=CCN(C)C(=O)C[C@@H]1COc2ccc(C(=O)N(C)C)cc2N1C	71750552	LYUPCROPTUOJHT-CQSZACIVSA-N	331.416	1.620	30	50	EDEA	
COC(=O)[C@]1(C)CN([C@H]2CCN(c3ccc(C#N)cc3)C2=O)C[C@H]1C	281915105	AGLAQKBTMOMJKT-ACWOFJMJSA-N	341.411	1.795	30	50	EDEA	
N#Cc1cc(F)ccc1CS(=O)(=O)N1[C@H]2CC[C@H]1[C@@H](C(=O)O)C2	263452082	AVUMDXDBYHAYKH-IHRRRGAJSA-N	338.360	1.465	30	50	EDEA	
C=CCNC(=O)CNS(=O)(=O)c1ccc(Br)cc1C	133494973	FJGNOWBIIVCNNJ-UHFFFAOYSA-N	347.234	1.338	30	50	EDEA	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(N3CCCC3)cc2)C1=O	440917	ZLYNHIOCWKYHSL-NTCAYCPXSA-N	325.368	1.935	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC3(C2)OC[C@]2(C(=O)OC)C[C@H]32)N=N1	2325892760	AYPNCPGBUJDOKV-SWLSCSKDSA-N	331.372	1.133	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC3(CC2)C[C@@H](C(=O)OC)CO3)N=N1	2325892894	OZITVPFSLDIIIN-CQSZACIVSA-N	347.415	1.913	30	50	EDEA	
CS(=O)(=O)N1CCC[C@@H]1C/N=C(/O)N1CCC(C(F)F)CC1	328745057	PDVLOOQWQKKNAB-LLVKDONJSA-N	339.408	1.302	30	50	EDEA	
Cc1ncc(S(=O)(=O)N2CC(O)=N[C@@H]3CCCC[C@@H]32)cc1C#N	330196506	QJAGRKSEBLQWIA-KGLIPLIRSA-N	334.401	1.534	30	50	EDEA	
CO[C@H]1C[C@@H](C(=O)N2CCC(Oc3cccc(C#N)c3)CC2)N(C)C1	330525141	CIDNPUITOGSOTH-ROUUACIJSA-N	343.427	1.647	30	50	EDEA	
COCCN1C(=O)N[C@@H]2CN(Cc3ccc(C#N)c(OC)c3)CC[C@@H]21	299744615	PKEMSCYQAUSFOJ-CVEARBPZSA-N	344.415	1.181	30	50	EDEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCNCC2)C1=O	299798814	UFUVZNIAWSOCNA-FQEVSTJZSA-N	339.439	1.933	30	50	EDEA	
CS(=O)(=O)N1CCN(/C(S)=N\Cc2ccc(Cl)cc2)CC1	13544884	GLBJJQXTXRLIOT-UHFFFAOYSA-N	347.893	1.703	30	50	EDEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCC(C)C)C2	14749187	AWRAGWQNDZDTBU-OAHLLOKOSA-N	346.475	1.644	30	50	EDEA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1N/C(O)=N/[C@H](C)[C@@H]1CCOC1	328625094	KKRZOIMTRQXCGC-ADDUCUOXSA-N	336.436	1.796	30	50	EDEA	
O=C(N[C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)[C@H]1CO1	1875382700	MNRXVNLBCPAPNE-QWHCGFSZSA-N	342.317	1.711	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2COc3ccccc3N(C)C2=O)N=N1	1875368620	GHOPHYLFKHMRSQ-CYBMUJFWSA-N	340.383	1.882	30	50	EDEA	
CC(=O)N1C[C@@H](NC(=O)c2ccc(C#N)cn2)CC[C@H]1C(F)(F)F	886048354	ZNIGBCRVBPQSJC-AAEUAGOBSA-N	340.305	1.625	30	50	EDEA	
CCOC(=O)c1[nH]c(C2CCN(c3cncc(C#N)n3)CC2)nc1C	1775987333	DUABXZWCFSRCDD-UHFFFAOYSA-N	340.387	1.941	30	50	EDEA	
CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1	67601774	HOBIKFUFTALFFK-UHFFFAOYSA-N	335.429	1.753	30	50	EDEA	
COc1nccc(NCc2cccnc2N2CCC[C@H](O)C2)c1C#N	67713315	ZIBOEIZPHVFTEA-AWEZNQCLSA-N	339.399	1.930	30	50	EDEA	
C[C@@H]1CN(CC(=O)N(C)CCC#N)CCN1C[C@@H](O)c1ccccc1	229375914	COJCHSUQNLUGST-SJLPKXTDSA-N	344.459	1.098	30	50	EDEA	
CC(C)N1CCC[C@H](N2CCN(c3nccnc3C#N)C[C@H]2C)C1=O	241132984	JNUUESXGFOKFCS-ZBFHGGJFSA-N	342.447	1.258	30	50	EDEA	
N#C[C@@H]1COCCN1C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1	173117076	GFQZOKSNHINNMT-GOEBONIOSA-N	342.399	1.681	30	50	EDEA	
CC1(C)OB(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)OC1(C)C	169747206	PJLRGJDKNWXNRI-UHFFFAOYSA-N	331.030	1.680	30	50	EDEA	
C#CCCC1(CCC(=O)N=c2cc(C(=O)N3CCCC3)n(C)[nH]2)N=N1	1875387635	QOMGGNDBLMZMSC-UHFFFAOYSA-N	342.403	1.372	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc(=Nc3cnn(C)c3)[nH]n2)N=N1	2325900446	ZHMIBRCZILNAJH-UHFFFAOYSA-N	338.375	1.071	30	50	EDEA	
C=CCN1C[C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@]2(C(=O)O)C1	91493920	WHNLNOFCLCHPLC-FZKQIMNGSA-N	344.367	1.060	30	50	EDEA	
CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1cccnc1C#N	277048751	QBXUPTBBDJPKKE-UHFFFAOYSA-N	344.440	1.706	30	50	EDEA	
O=C(CN1CCN(CC#Cc2ccccc2)CC1)Nc1nncs1	192124531	GDJYQGSNKZDYOE-UHFFFAOYSA-N	341.440	1.146	30	50	EDEA	
COc1ccc(F)cc1[C@@H](C(=O)O)N1CCn2nc(C#N)cc2C1	1529161406	IGEJPGFPKGVCER-HNNXBMFYSA-N	330.319	1.544	30	50	EDEA	
COc1cc(/C=N/N=C(N)N)ccc1OC(=O)c1ccc(C)cc1	4151797	LIAFBWOPJFMGSH-KEBDBYFISA-N	326.356	1.830	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(/C(O)=N/C[C@]2(C)CCCS2)CCO1	328632418	RTWPFCMGMYEVPD-WFASDCNBSA-N	339.465	1.871	30	50	EDEA	
CCC[C@H](C#N)NS(=O)(=O)c1ncn2cc(C(=O)OC)ccc12	952992249	CATZIKZTSGIXHG-LLVKDONJSA-N	336.373	1.091	30	50	EDEA	
NC(=O)c1ccc[n+](CC(=O)OCC23CC4CC(CC(C4)C2)C3)c1	4069926	XMCYUDCSDYBJOE-UHFFFAOYSA-O	329.420	1.833	30	50	EDEA	
N#C[C@@H](C(=O)NC1CC1)C(=O)[C@H]1COc2ccc(Br)cc21	136643204	AGMDCAANCKUNLI-NEPJUHHUSA-N	349.184	1.913	30	50	EDEA	
COC(=O)c1cn([C@@H]2CCCN(c3nc(C)cc(C)c3C#N)C2)nn1	253430047	WFCLDNVGYHADJV-CYBMUJFWSA-N	340.387	1.790	30	50	EDEA	
N#Cc1cc2c(nc1N1CCC[C@H](N3CCNCC3=O)C1)CCCC2	333909423	KWDLUNIOWRUYEC-INIZCTEOSA-N	339.443	1.233	30	50	EDEA	
C#CCOc1ccccc1NC(=O)N1CCN(c2cnn(C)c2)CC1	188070277	NWRKCQXEFUVZME-UHFFFAOYSA-N	339.399	1.786	30	50	EDEA	
N#Cc1ccc(CNC(=O)N2CCCN(C(=O)C3CC3)CC2)cc1	123924619	YWUBEQVAUCTRPO-UHFFFAOYSA-N	326.400	1.712	30	50	EDEA	
Cc1c([C@H]2OCC[C@@H]2/N=C(/O)c2ccc3nnn(C)c3c2)cnn1C	330245700	DVIBSKRXBYKMMX-GOEBONIOSA-N	340.387	1.845	30	50	EDEA	
CC(C)(C)c1cc(/C(O)=N/C[C@@H]2CCC[C@@H]2NS(C)(=O)=O)no1	330930721	QLLXZROQFKWESX-QWRGUYRKSA-N	343.449	1.995	30	50	EDEA	
C=C[C@@](C)(CCOC)C(=O)N[C@H]1CCN(c2nc(C)cc(O)n2)C1	952882243	JQIGPHOBICOISA-GUYCJALGSA-N	334.420	1.414	30	50	EDEA	
CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(S(=O)(=O)CC2(C#N)CC2)C1	888102741	JUAWQDJEVXSWGR-OLZOCXBDSA-N	338.433	1.422	30	50	EDEA	
C[C@H](C[C@@H]1CCCO1)/N=C(/O)N[C@@H]1CCCC[C@@H]1NS(C)(=O)=O	330694003	CPNJTGIMEZQYIF-RQJABVFESA-N	347.481	1.308	30	50	EDEA	
N#C[C@H]1CN(C(=O)c2ccc(N3CCCC3=O)cc2)CCN1C1CC1	377682611	YNAZOGPHWPKQRY-KRWDZBQOSA-N	338.411	1.626	30	50	EDEA	
CCc1ncc(C(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)cn1	82086842	BGUDQTXBAITQKI-UHFFFAOYSA-N	335.367	1.400	30	50	EDEA	
CC(C)[C@@H]1CN2C[C@@H](NC(=O)c3cc(F)cc(C#N)c3)C[C@H]2CO1	1857734867	WKQNYZGEBZEPME-ULQDDVLXSA-N	331.391	1.925	30	50	EDEA	
CO[C@@H]1C[C@H](CNc2ncc(C#N)cc2F)N(c2ccncn2)C1	952887505	QEHMRQRBGLZKIH-CHWSQXEVSA-N	328.351	1.588	30	50	EDEA	
C[C@@H](CC#N)N1C[C@@H](O)[C@H](Oc2cnn(Cc3ccccc3)c2)C1	886026701	KKLXXIBZXISJLU-BMGDILEWSA-N	326.400	1.657	30	50	EDEA	
C=CCn1cnc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C	614677	MFBAELREGMBWGH-UHFFFAOYSA-N	330.775	1.784	30	50	EDEA	
N#Cc1c(NC(=O)[C@H]2CC(=O)Nc3ccccc32)nc2n1CCS2	109726065	NXGIANZEKMCZMJ-JTQLQIEISA-N	339.380	1.925	30	50	EDEA	
C#CC(C)(C)N(C)S(=O)(=O)c1ccc(C(=O)OC)c(OC)c1	225684351	WODGEMWCTWJTMV-UHFFFAOYSA-N	325.386	1.514	30	50	EDEA	
N#Cc1ccccc1OCCN1CCC([C@H]2OCC[C@@H]2C(N)=O)CC1	285498909	MYHOLPGJCHGEOL-FUHWJXTLSA-N	343.427	1.539	30	50	EDEA	
C=CCN1C[C@@H]2CN(C(=O)CCc3cccc(F)c3)C[C@]2(C(=O)O)C1	91254362	TZSBHMVBTZAVMK-DNVCBOLYSA-N	346.402	1.789	30	50	EDEA	
C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCC(C)(C#N)CC1	272613171	SQNZHXIHECJBLT-CYBMUJFWSA-N	326.400	1.986	30	50	EDEA	
CC(=O)/C(=C(\N)NC(=O)c1ccccc1)S(=O)(=O)c1ccccc1	1776111154	BJWGDWPGOWEFCQ-NXVVXOECSA-N	344.392	1.607	30	50	EDEA	
C[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC[S@]1=O	1875259935	YEMSRYPBGXTPRG-YEBMWUKDSA-N	346.456	1.149	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O	100179537	HORONSSAEYOHFJ-KSYKWLPYSA-N	341.323	1.832	30	50	EDEA	
CC(C)(C)CCS(=O)(=O)N1CCN(c2ccc(C#N)cn2)CC1	172092731	HMKKAEFRFHWSLB-UHFFFAOYSA-N	336.461	1.841	30	50	EDEA	
CC(=O)N1CCC[C@H](C/N=C(/O)NC[C@H]2CCCCN2C2CC2)C1	329994458	MFIGKNPDVAAKPS-NVXWUHKLSA-N	336.480	1.765	30	50	EDEA	
O/C(N=c1cc[nH]cc1)=N/C[C@@H]1C[C@H](F)CN1Cc1cncnc1	328648089	UKSBLSSPLJVCJI-ZFWWWQNUSA-N	330.367	1.232	30	50	EDEA	
N#C[C@@H]1CN(C(=O)NCc2cccnc2)C[C@]12C(=O)Nc1ccccc12	378259104	BOQCJNOOZATVMQ-KUHUBIRLSA-N	347.378	1.637	30	50	EDEA	
N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)c2cccnc2O)cc1	1565528912	HHWKTODEWKWOJG-HOTGVXAUSA-N	339.351	1.625	30	50	EDEA	
C=C(C)C[C@@H](NC(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1)C(=O)O	630317461	PWBCTYDSPANSCU-UONOGXRCSA-N	337.420	1.450	30	50	EDEA	
C#CCN(CC=C)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1	15063551	GUTTZSIINKHWQX-HNNXBMFYSA-N	337.445	1.087	30	50	EDEA	
COc1ccc(C/N=C(/O)N2CCO[C@H](c3nncn3C)C2)cc1	328644394	ZGZMKGRMNOCITC-AWEZNQCLSA-N	331.376	1.311	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@@H](Cc2cccnc2)C(=O)O)N=N1	2325901124	UWMZWPCBMGKSDV-CQSZACIVSA-N	328.372	1.797	30	50	EDEA	
C=CCN(C)C[C@@]1(O)CCCN(Cc2cc(OC)ccc2F)C1=O	67695575	NMQSPLBOWXJZKP-SFHVURJKSA-N	336.407	1.806	30	50	EDEA	
Cn1nc2c(c1C/N=C(/O)c1cn(CC3(C)COC3)nn1)CCCC2	329620825	MTZNZMRRNPKVQE-UHFFFAOYSA-N	344.419	1.432	30	50	EDEA	
CN1CC[C@H](N2CCC(NC(=O)[C@@]3(C#N)CC34CCCC4)CC2)C1=O	333532184	YJVPPIOAAJKALI-KXBFYZLASA-N	344.459	1.272	30	50	EDEA	
N#CC1(NC(=O)[C@@H]2CCN(c3cccc(Cl)c3)C2=O)CCOCC1	173774899	XUFXJSWXQYFGLH-AWEZNQCLSA-N	347.802	1.882	30	50	EDEA	
CN(Cc1cccnc1)C[C@H]1CCN(C(=O)c2cc(C#N)cn2C)C1	190633747	NVPBVFIGVKWIBO-MRXNPFEDSA-N	337.427	1.886	30	50	EDEA	
O=C([C@H]1CCOC1)N1CCCN(Cc2cc(C#CCO)cs2)CC1	1529152223	QFMXJOCZILABGU-INIZCTEOSA-N	348.468	1.163	30	50	EDEA	
CC1=CC[C@H](S(=O)(=O)N/N=C2/C(=O)Nc3ccc(C)cc32)C=C1	5010136	LKWISFIIUIKUPX-GFCCVEGCSA-N	331.397	1.845	30	50	EDEA	
C=CCN1C(=O)/C(=C\c2ccc(O)c(OCC)c2)C(=O)NC1=S	15013945	ISKIRDJOLXPJMH-FLIBITNWSA-N	332.381	1.604	30	50	EDEA	
N#Cc1ccsc1S(=O)(=O)NCc1ccsc1C(=O)O	2325826638	HXUWMZHHOOEWGQ-UHFFFAOYSA-N	328.396	1.858	30	50	EDEA	
CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1	4487073	DPNJTSIVWBBDEK-ZDUSSCGKSA-N	326.352	1.971	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1CC2(CCC2)[C@H]1[C@H]1CCCO1	328593676	WKZCLTLGVYPIPZ-NVXWUHKLSA-N	330.432	1.676	30	50	EDEA	
C[C@H]1CN(C(C)(C)C/N=C(/O)[C@@H]2CN3CCCN2CC3)C[C@@H](C)O1	328586696	GQOIAUNIXVHROB-XHSDSOJGSA-N	338.496	1.221	30	50	EDEA	
CCc1ccc(C/N=C(/O)N2CCO[C@H](c3nncn3C)C2)s1	328630045	PKOFCACKMLYUAM-ZDUSSCGKSA-N	335.433	1.927	30	50	EDEA	
N#Cc1cc(Cl)ccc1CN1CC[C@H](S(=O)(=O)NC2CC2)C1	363703154	QWAUALACFHLZFW-HNNXBMFYSA-N	339.848	1.868	30	50	EDEA	
CS(=O)(=O)N1CCCc2cc(C(=O)Cn3ccnc3C#N)ccc21	123933313	FMIIFGWJAPZBBR-UHFFFAOYSA-N	344.396	1.350	30	50	EDEA	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2cccc(O)c2O)cc1	17072521	KSVKSEHVVWDXIN-CXUHLZMHSA-N	349.368	1.369	30	50	EDEA	
C=CC[C@]1(CO)CCCN(c2cc(N)nc(N3CCOCC3)n2)C1	91858836	NLQUENGYBDLAHC-KRWDZBQOSA-N	333.436	1.050	30	50	EDEA	
CCOC(=O)CNS(=O)(=O)c1ccc(C#N)c(Br)c1	278703218	HOLOSKRDYNVUIH-UHFFFAOYSA-N	347.190	1.162	30	50	EDEA	
CC/N=C(/N[C@@H]1CCN(Cc2cc(OC)cc(OC)c2)C1)N(C)C	170590904	ZGBJEFKATAFLAX-OAHLLOKOSA-N	334.464	1.805	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(C(=O)c3ccco3)CC2)N=N1	952881408	MVIVIFRTKUYYDR-UHFFFAOYSA-N	328.372	1.920	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CCC[C@@](O)(Cc3nncn3C)C2)n1	886065500	HCCWDMYMRPUWDK-QGZVFWFLSA-N	326.404	1.273	30	50	EDEA	
C[C@H](/N=C(/O)N1CCC(CC(=O)N(C)C)CC1)C1=CCN(C)CC1	329280772	DSRUOYUBMRPODN-AWEZNQCLSA-N	336.480	1.741	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)NC[C@H]2CCCO2)cn1	328637025	OLEPBMYRCYKZSE-SOUVJXGZSA-N	339.415	1.015	30	50	EDEA	
C[C@]1(C(=O)O)CCCCN1S(=O)(=O)c1c(F)cc(C#N)cc1F	281723145	ISIAUSSUHUYPBU-CQSZACIVSA-N	344.339	1.854	30	50	EDEA	
C=CC[C@]1(C(=O)O)CCCN(c2cc(N3CCOCC3)ncn2)C1	91645872	KYCVBRVUMZXCLS-KRWDZBQOSA-N	332.404	1.561	30	50	EDEA	
Cc1cc(C)n(CCNC(=O)c2ccc(C#CC(C)(C)O)o2)c(=O)n1	825132036	OHRQKYDWPCWAFI-UHFFFAOYSA-N	343.383	1.006	30	50	EDEA	
C=CCN1C(=O)C(C(N)=O)=C(C)/C(=C\Nc2cccc(Cl)c2)C1=O	951726571	CIIORVYIWTWSAK-UKTHLTGXSA-N	345.786	1.992	30	50	EDEA	
C=CCN(C)C(=O)CN(CC(=O)N(C)CC=C)Cc1ccccc1	408514242	YSZZMAJZVFBEPD-UHFFFAOYSA-N	329.444	1.777	30	50	EDEA	
CNC(=O)C[C@]1(O)CCCN(c2cc(C(F)(F)F)cnc2C#N)C1	818144105	QBZUPXCYIUBJSN-CQSZACIVSA-N	342.321	1.439	30	50	EDEA	
CC(=O)N1CCO[C@H]2CCN(c3c(C#N)cnc4ccccc34)C[C@H]21	886041040	FXUWWOICYHMIMA-MSOLQXFVSA-N	336.395	1.932	30	50	EDEA	
N#Cc1ccnc(N2CCCO[C@@H](CNC(=O)c3ccccc3)C2)c1	888103730	WIVHKZVLGDWUJP-KRWDZBQOSA-N	336.395	1.979	30	50	EDEA	
C#Cc1ccc(C[C@H](NC(=O)[C@H]2CCC3(C2)N=N3)C(=O)OC)cc1	2325893469	JZTXIMCUKIGYAJ-GJZGRUSLSA-N	325.368	1.830	30	50	EDEA	
COC(=O)C1=C(C(C)=O)N2N=CC3=C(CCCC3)[C@H]2[C@H]1C(=O)OC	4542238	GWDIPWDHUZAKIM-ZFWWWQNUSA-N	332.356	1.346	30	50	EDEA	
CCN(CC(=O)O)C1CC(/N=C(/O)[C@H](C)OC[C@@H]2CCCO2)C1	328633834	MIIMCSMZRDHVJS-ABXWRUBCSA-N	328.409	1.465	30	50	EDEA	
O=C(c1ccnc(N=C(O)C2CC2)c1)N1CCN2C(=O)CC[C@@H]2C1	329186749	PWUZAIURVAUGOQ-CYBMUJFWSA-N	328.372	1.526	30	50	EDEA	
CC1(C)OC(=O)C(=C/N=C(/N)Nc2nc3ccccc3o2)C(=O)O1	13940378	BFTHRASGVSMDGE-UHFFFAOYSA-N	330.300	1.274	30	50	EDEA	
CO[C@H]1C[C@@H](CN2CCCC2)N(S(=O)(=O)c2ccc(C#N)cc2)C1	286579413	ZECUSWRQOSBBNX-HOTGVXAUSA-N	349.456	1.432	30	50	EDEA	
CCc1nc[nH]c1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1	906494991	NDNYRMTVPPNXTG-UHFFFAOYSA-N	327.363	1.945	30	50	EDEA	
C=CC[C@@H](C(=O)N1CCN2CCOC[C@]2(CO)C1)c1ccccc1	1338369046	ODOJJYVEYZATPL-IEBWSBKVSA-N	330.428	1.252	30	50	EDEA	
C=CCN1C[C@@H](C(=O)Nc2cc(-n3cnnc3)ccc2OC)CC1=O	952961047	CEACZNDOWRMBDS-LBPRGKRZSA-N	341.371	1.249	30	50	EDEA	
N#CC1(NC(=O)CN2CCOC[C@@H]2[C@@H]2CCC[C@H]2O)CCCCC1	408042920	NHHKXHIKVFLFCI-ARFHVFGLSA-N	335.448	1.191	30	50	EDEA	
N#Cc1ccc(F)c(CN2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)c1	170687046	MLSNJIMKKVHQTL-UHFFFAOYSA-N	340.358	1.344	30	50	EDEA	
C=CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	5976065	GNTAVKNCYUUNMK-CYBMUJFWSA-N	328.821	1.795	30	50	EDEA	
C=CCCC(=O)NCCn1cc(C(=O)Nc2ccc(OC)cc2)nn1	12570648	NQCQEQLYFMUFOC-UHFFFAOYSA-N	343.387	1.621	30	50	EDEA	
CCNS(=O)(=O)c1ccc(N/C(S)=N\C[C@@H]2CCCO2)cc1	13544969	IFNZQRRLTADPGF-LBPRGKRZSA-N	343.474	1.862	30	50	EDEA	
Cc1ccc2nc(N3C[C@H](C(=O)N4CC(C#N)C4)CC3=O)sc2c1	1857731645	NNGIFHOVJLFSIT-GFCCVEGCSA-N	340.408	1.940	30	50	EDEA	
O=C1C[C@H](C/N=C(/O)N2CC[C@@](F)(CO)C2)CN1Cc1ccccc1	328725975	ZJSDFYZLKGSGAR-QAPCUYQASA-N	349.406	1.355	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2CC(=O)N(CC(F)(F)F)C2)N=N1	1875367459	DMRCPOBYUQIMFL-SNVBAGLBSA-N	330.310	1.622	30	50	EDEA	
N#Cc1cnccc1N1C[C@@H]2COCC[C@]2(C(=O)N2CCCC2)C1	888101213	TXCQHVNSWSJQSS-QAPCUYQASA-N	326.400	1.419	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H](Cc2ccccn2)C(=O)OC)N=N1	2325899604	NJPCQWLLKVDFQG-CQSZACIVSA-N	328.372	1.638	30	50	EDEA	
C#CCN(CC(=O)N1CCC[C@H]2CCCC[C@H]21)S(=O)(=O)CC	249154146	VWXQAPABINSWEJ-HUUCEWRRSA-N	326.462	1.453	30	50	EDEA	
CN(C)c1ncccc1O[C@H]1CCN(/C(O)=N/Cc2cnn(C)c2)C1	328630277	PSOUZPJRXYUVNU-AWEZNQCLSA-N	344.419	1.448	30	50	EDEA	
C[C@@H](C(=O)O)N(C)S(=O)(=O)c1cccc(Br)c1C#N	263551219	KZWLRHCPAUGUGQ-ZETCQYMHSA-N	347.190	1.414	30	50	EDEA	
N#Cc1ccc(-c2nnc(COC(=O)CN3CCCNC3=O)o2)cc1	744724876	RJNPNEMRCGDOCR-UHFFFAOYSA-N	341.327	1.067	30	50	EDEA	
N#CCC1(O)CN(C(=O)[C@@H]2Cc3cc(Br)ccc3O2)C1	193984599	QOWJTMMNYWHPGL-LBPRGKRZSA-N	337.173	1.240	30	50	EDEA	
Cn1c(=O)[nH]c(N2CCC[C@H]2c2cc(F)ccc2F)c(C#N)c1=O	2325780810	RAAZIBYPTDKHEQ-ZDUSSCGKSA-N	332.310	1.565	30	50	EDEA	
Cc1noc(C)c1CN1C[C@@H](F)C[C@H]1CNC(=O)c1c[nH]c(C#N)c1	353305360	BODRIZDELQQXNC-ZFWWWQNUSA-N	345.378	1.834	30	50	EDEA	
N#Cc1c(F)cccc1S(=O)(=O)N1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1	252672213	PONBLOROSVSBCJ-NOLJZWGESA-N	349.431	1.802	30	50	EDEA	
COCCc1noc([C@H]2CCCCN2C(=O)c2cc(C#N)cn2C)n1	952969409	CQCPCBMKVPOJQE-CYBMUJFWSA-N	343.387	1.836	30	50	EDEA	
CN(C(=O)CN1CCC[C@@H]1[C@@H]1COCC[C@H]1O)C1(C#N)CCCCC1	407965560	WBXRMQUFQCLBQG-GVDBMIGSSA-N	349.475	1.533	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)C(=O)C1(C#N)CCCC1	275867814	ZSMAQTHXJSOQFP-GJZGRUSLSA-N	347.438	1.875	30	50	EDEA	
C[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@@H]1CN	168977803	HZPHQXZSRYXQJB-IINYFYTJSA-N	327.837	1.960	30	50	EDEA	
CC(=O)N1CCN(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1	169990140	AFGNGEILOWYDOZ-UHFFFAOYSA-N	331.225	1.049	30	50	EDEA	in-vitro
Cc1cc(N2CCN(c3c(N)c(C)nn3C)CC2)c(C#N)c(C)n1	170598735	DFECEARKEVMBMY-UHFFFAOYSA-N	325.420	1.521	30	50	EDEA	
CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	2560687	PCZJWSPKNYONIM-SECBINFHSA-N	346.405	1.240	30	50	EDEA	in-vitro
C[C@]1(NCC(=O)O)CCN(C/C(O)=N/Cc2cccc(Cl)c2)C1	328608574	ZSWADIVBLJZLPW-INIZCTEOSA-N	339.823	1.935	30	50	EDEA	
CCc1noc(C)c1N/C(O)=N/[C@@H]1CCCN(S(C)(=O)=O)C1	328830051	KIZWSYCSBGIVFH-SNVBAGLBSA-N	330.410	1.295	30	50	EDEA	
CCOC(=O)c1nc(S(=O)(=O)N[C@@H](C#N)CC)c2ccccn12	952992339	JZWUEXJOGSMPQG-SNVBAGLBSA-N	336.373	1.091	30	50	EDEA	
C#CCN(C(=O)CN1C[C@@H](C(F)(F)F)CCC1=O)c1nccs1	2325771217	IBBUOLOGQSZOSL-JTQLQIEISA-N	345.346	1.910	30	50	EDEA	
CC(=O)Nc1ccc(CN2CCN(c3nccnc3C#N)CC2)cc1	65395555	OGKHPWUDHSCCIF-UHFFFAOYSA-N	336.399	1.629	30	50	EDEA	
C[C@H](Cc1cccs1)/N=C(/O)N1CCO[C@H](c2nncn2C)C1	328635461	UUAIWLYEPSGNHZ-YPMHNXCESA-N	335.433	1.795	30	50	EDEA	
N#C[C@H]1CN(C(=O)Cc2ccc(-n3cccn3)cc2)CCN1C1CC1	370987311	YFOINJSFLXPLIM-SFHVURJKSA-N	335.411	1.614	30	50	EDEA	
CN(CC(=O)N1CCC[C@H](C(=O)O)C1)C(=O)c1cccc(CC#N)c1	262274096	YNWFQVZGNWTCKD-HNNXBMFYSA-N	343.383	1.148	30	50	EDEA	
COc1cc(CN2CC[C@](O)(c3cn(C(C)C)nn3)C2)ccc1C#N	284918213	CIXPFBJWEGXVES-GOSISDBHSA-N	341.415	1.833	30	50	EDEA	
CN(C)c1ccncc1C(=O)N1CCN(c2ccc(C#N)cn2)CC1	183439567	XIDWCQGBBYZFFN-UHFFFAOYSA-N	336.399	1.377	30	50	EDEA	
N#Cc1ccc(O)c(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c1	751215380	LTJPHZDVAJBWQY-UHFFFAOYSA-N	332.337	1.692	30	50	EDEA	
CCOC(=O)/C(C#N)=N/Nc1cc(C(N)=O)c(Cl)cc1Cl	433356	DJBFPBUCUAAFBA-VCHYOVAHSA-N	329.143	1.947	30	50	EDEA	
C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1	12226813	PBPYTNFELVIFOZ-KRWDZBQOSA-N	329.444	1.802	30	50	EDEA	
N#Cc1nccnc1N1C[C@@H](O)[C@H](Cc2ccc3ccccc3n2)C1	1857723043	UTAGCZWTXONZAV-RDTXWAMCSA-N	331.379	1.936	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(CCOc2ccccc2C#N)C1	888077214	SOINCCUCBNQUDE-SFHVURJKSA-N	341.415	1.135	30	50	EDEA	
N#Cc1ccnc(N2CCCO[C@H](CNC(=O)c3ccccc3)C2)c1	888103731	WIVHKZVLGDWUJP-QGZVFWFLSA-N	336.395	1.979	30	50	EDEA	
C#CC1(OC[C@@H](O)CN2CCN(C(=O)OCC)CC2)CCCCC1	12419815	GBKPJYYHLKECFO-INIZCTEOSA-N	338.448	1.474	30	50	EDEA	
Cc1cc2ncc(/C(O)=N/[C@H]3CCc4nc(C)nn4C3)c(C)n2n1	328770347	ACHJDHJLNMQFAU-LBPRGKRZSA-N	325.376	1.566	30	50	EDEA	
CN(C)C(=NCc1cccc(C(=O)NC[C@H]2CCCO2)c1)N(C)C	170621544	NMMOYHJWOAVETQ-MRXNPFEDSA-N	332.448	1.575	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CC(=O)N(CC(C)(C)C)C2)o1	12438891	JVTPZDDUMHRLSM-ZDUSSCGKSA-N	346.427	1.779	30	50	EDEA	
CN1Cc2ccccc2[C@@H](NS(=O)(=O)c2ccc(C#N)nc2)C1	374353032	QSWRYLHNJYETDP-INIZCTEOSA-N	328.397	1.418	30	50	EDEA	
Cc1cccc(N2CCN(CCC(=O)N3CCOC[C@H]3C#N)CC2)c1	176645203	FKWNWACZRWSPKS-GOSISDBHSA-N	342.443	1.258	30	50	EDEA	
COc1cc(C#N)ccc1S(=O)(=O)NCc1cccc(C(=O)O)c1	614343585	IBKQZVZVPQTEMM-UHFFFAOYSA-N	346.364	1.744	30	50	EDEA	
C=C(Br)CNC(=O)NC[C@]1(O)C[C@H](OCC)C1(C)C	170608181	DCDNYKMYOUUTAB-GXFFZTMASA-N	335.242	1.760	30	50	EDEA	
O=c1c(/C=N/Nc2ccccc2)c(N2CCOCC2)nc2ccccn12	5483287	FGQJIIXYWMOAGQ-XSFVSMFZSA-N	349.394	1.977	30	50	EDEA	
N#Cc1cc(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)ccc1F	373373701	SMCYHEOTULPYTR-CQSZACIVSA-N	325.347	1.886	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N1CCN(c2ncccn2)CC1	281869823	UQGNUGSIGBERNC-CABCVRRESA-N	331.420	1.289	30	50	EDEA	
N#CC1(NC(=O)c2cccc(C(=O)NC3(C#N)CCC3)c2O)CCC1	253425976	WWFKLCOLDHMJOC-UHFFFAOYSA-N	338.367	1.744	30	50	EDEA	
CN/C(=N/Cc1ccnc(O[C@H]2CCOC2)c1)NCc1ccco1	253418353	WGMQWCSFUGJVKV-HNNXBMFYSA-N	330.388	1.708	30	50	EDEA	
C=C(C)COc1ccccc1NC(=O)N1CCNC(=O)[C@H]1CCO	96153608	ZEBFKFLJZSWTDY-CQSZACIVSA-N	333.388	1.356	30	50	EDEA	
N#Cc1ccccc1OCCN1CCC([C@H](O)C(=O)NC2CC2)CC1	299742790	KJHADIUWWHJIOJ-SFHVURJKSA-N	343.427	1.289	30	50	EDEA	
C[C@@H]1CN(/C(O)=N/[C@@H]2CCc3nc[nH]c3C2)CCN1CC(F)(F)F	329702477	HVJOFJLIMFZTBU-GHMZBOCLSA-N	345.369	1.749	30	50	EDEA	
CN(CCC#N)S(=O)(=O)N1CCC(C2(C(F)(F)F)N=N2)CC1	1775993702	VRRKNFNKSMSILH-UHFFFAOYSA-N	339.343	1.513	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H]2CCN(c3nc(C)cc(O)n3)C2)N=N1	2325894879	VUQPNQLBUCBDRA-ZDUSSCGKSA-N	342.403	1.541	30	50	EDEA	
N#Cc1cnc(N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)nc1N	67983539	QIYBALPWGPHUMX-QWHCGFSZSA-N	339.355	1.014	30	50	EDEA	
N#Cc1ccc(NCC(=O)N2CCOC[C@@H]2[C@H]2CCCC2=O)cc1	331717798	HGQLNSRHAVVVGI-HZPDHXFCSA-N	327.384	1.567	30	50	EDEA	
CN1Cc2ccccc2[C@H](NS(=O)(=O)c2ccc(C#N)nc2)C1	374353033	QSWRYLHNJYETDP-MRXNPFEDSA-N	328.397	1.418	30	50	EDEA	
C=CCN1C[C@@]2(C(=O)O)CN(c3cc(C)nc(CCC)n3)C[C@H]2C1=O	77437203	DKHGZQYQZWXTJZ-SCLBCKFNSA-N	344.415	1.273	30	50	EDEA	
CS(=O)(=O)c1cccnc1C(=O)N[C@H]1CCc2cc(C#N)ccc21	1361430516	CLWFUGNECCNVJD-AWEZNQCLSA-N	341.392	1.774	30	50	EDEA	
CCn1cc([C@H]2OCCC[C@@H]2NC(=O)c2ccc(C#N)cn2)cn1	328625566	KWPYQJFMKPBVLO-GOEBONIOSA-N	325.372	1.820	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN([C@H]3CCNC(=O)CC3)CC2)N=N1	952883204	XPFCSOJPQKKJIP-OAHLLOKOSA-N	345.447	1.155	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC[C@@H]2Cn2cc(C(=O)O)nn2)N=N1	2325900785	JDCSLANSXHHWQR-GFCCVEGCSA-N	344.375	1.323	30	50	EDEA	
CN(C)C(=O)N1CCCn2nc(CNc3cccc(C#N)n3)cc2C1	82092433	BIJOSCIVQDDYGR-UHFFFAOYSA-N	339.403	1.649	30	50	EDEA	
C=CCn1cc(CN2C[C@H](CCC)[C@@H](NS(C)(=O)=O)C2)cn1	91724282	IWJOQXLKPGJDBT-GJZGRUSLSA-N	326.466	1.219	30	50	EDEA	
N#Cc1ccc(CN2CCN(c3cncc4ncnn34)CC2)s1	275818574	UPCQWBLIMRGVFH-UHFFFAOYSA-N	325.401	1.380	30	50	EDEA	
C=CCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1	13945912	AZOIVHZFECYSRM-UHFFFAOYSA-N	338.429	1.786	30	50	EDEA	
Cc1nnc(N[C@@H]2CCCN(c3nccn(C)c3=O)C2)c(C#N)c1C	266447718	WWFZDOOJIYIKDS-CYBMUJFWSA-N	339.403	1.140	30	50	EDEA	
CCn1cc(O[C@@H]2COC[C@@H]2NCc2ccc(OC)c(C#N)c2)cn1	818231293	KKZUMYKNKNLREX-FUHWJXTLSA-N	342.399	1.719	30	50	EDEA	
Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)Cn3ccnc3)c2c1C#N	1058531	KQMRYWLNFORQCM-AWEZNQCLSA-N	347.378	1.692	30	50	EDEA	
C=CCN(C(=O)c1c(C)nc2sccn12)[C@H]1CCS(=O)(=O)C1	65527958	YEPUWMPOCSFTBO-NSHDSACASA-N	339.442	1.520	30	50	EDEA	
Cc1noc(C/N=C(/O)N2CC[C@@H](Oc3cccnc3N(C)C)C2)n1	328619593	GBXDZTACZZJCNR-GFCCVEGCSA-N	346.391	1.406	30	50	EDEA	
CC(=O)N1CSC[C@H]1C(=O)N1CCC(C#N)(c2ccccn2)CC1	374463649	YAFFOTQBWWYZEZ-AWEZNQCLSA-N	344.440	1.387	30	50	EDEA	
C=CCN1C[C@@]2(C(=O)O)CN(Cc3cc(OC)ccc3F)C[C@H]2C1=O	77354697	ANMUQGKFKWXGCI-KSSFIOAISA-N	348.374	1.365	30	50	EDEA	
N#Cc1ccc(Br)c(CN2CC[C@](O)(c3c[nH]nn3)C2)c1	284783579	KTWSITUEVPWOLM-CQSZACIVSA-N	348.204	1.532	30	50	EDEA	
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2cc(C#N)c[nH]2)cc1	222365102	KWPAZQOTMAINFS-IAGOWNOFSA-N	336.351	1.724	30	50	EDEA	
CC(C)NC(O)=C1C=CC(=NC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1	334158061	MHCRZFGWMFENNQ-CYBMUJFWSA-N	339.417	1.218	30	50	EDEA	
CN(C)S(=O)(=O)CCCN1CCC(C#N)(c2ccccc2)CC1	252495665	OVFXHJRWWDSJTL-UHFFFAOYSA-N	335.473	1.825	30	50	EDEA	
N#Cc1c[nH]c(=O)n(CC(=O)[C@@H]2CCC[C@H](C(F)(F)F)C2)c1=O	629186028	NGLKKVLBTAYABF-SCZZXKLOSA-N	329.278	1.346	30	50	EDEA	
Cc1nc(CN2CC[C@H](Nc3ncccc3C#N)[C@@H](O)C2)cs1	1565509155	ACMHZPCJKLPAPV-GJZGRUSLSA-N	329.429	1.766	30	50	EDEA	
N#Cc1cccc(N2CCCN(C(=O)CN3CCCCCC3)CC2)n1	1772811940	CAALEEQQZBFGGS-UHFFFAOYSA-N	341.459	1.868	30	50	EDEA	
N#Cc1cccc(CN2CCCC[C@H]2C(=O)N2CCOCC2)c1F	611266333	MHSGDOROHJYNNN-INIZCTEOSA-N	331.391	1.911	30	50	EDEA	
Cc1nn(-c2cncc(Cl)n2)c(C)c1CC(=O)N=C1C[C@@H](C)ON1	1875363416	ZNQAWMSXOAYNJT-MRVPVSSYSA-N	348.794	1.714	30	50	EDEA	
CCc1nnc(N[C@@H]2C[C@@H](Cn3cccn3)C[C@H]2O)c(C#N)c1CC	1875398736	CPWMJVPEOYLEQP-CSMYWGQOSA-N	340.431	1.921	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@]2(c3ccccc3)CCC(=O)NC2)N=N1	2325891558	OBYWHJYGSQOBCF-GOSISDBHSA-N	338.411	1.916	30	50	EDEA	
C=CCN(Cc1ccccc1OC)C(=O)[C@H](C)NS(C)(=O)=O	55060724	SWAOFIUJELJGBC-LBPRGKRZSA-N	326.418	1.148	30	50	EDEA	
C=CCNC(=O)c1ccc(NC[C@@H]2CN3CCCC[C@H]3CO2)nc1	110696682	DJYHIXMBKIWSCC-JKSUJKDBSA-N	330.432	1.663	30	50	EDEA	
Cc1cccc(C/N=C(/O)CN2CCO[C@@H](c3nncn3C)C2)c1	328656548	ZLVUIHFTZCSLEB-OAHLLOKOSA-N	329.404	1.654	30	50	EDEA	
CO[C@H](C)c1noc(CN2CCCN([C@@H]3CC[C@@H](C#N)C3)CC2)n1	328741523	IZPOCJYGUDMEIV-RBSFLKMASA-N	333.436	1.977	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1C[C@H](O)C[C@@H]1c1cccc(F)c1	281600081	GFZQOADTYPWPBL-IAGOWNOFSA-N	344.390	1.589	30	50	EDEA	
N#CCN1CCN(Cc2ncc(I)s2)CC1	253430268	QEXCSRPJIGLPNS-UHFFFAOYSA-N	348.213	1.389	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@@H](c3ncn[nH]3)C2)c1	215867542	KMNTWZWUUXBQGG-MRXNPFEDSA-N	338.411	1.947	30	50	EDEA	
CC(C)c1nc(C(=O)N2CCOC[C@@H]2C#N)nn1-c1cccc(F)c1	175898815	WBGGMXNFAIKZSI-AWEZNQCLSA-N	343.362	1.894	30	50	EDEA	
N#CC1(c2nc(CC(N)=O)nn2CCc2ccccc2)CCOCC1	96141221	RYCNFIUIBSWTFD-UHFFFAOYSA-N	339.399	1.120	30	50	EDEA	
C[C@@H](CC(=O)N1CCCN(c2ccc(C#N)cn2)CC1)n1cccn1	1057175325	DMAPDGGZUXRNSS-HNNXBMFYSA-N	338.415	1.840	30	50	EDEA	
COc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCO3)cc1OC	6170682	QBLUEVHRSCJTKM-UHFFFAOYSA-N	344.323	1.910	30	50	EDEA	
Cn1cc(Cl)c(C(=O)N2CCCN(c3cccc(C#N)n3)CC2)n1	1857694843	KDFOIUQSMLDWSK-UHFFFAOYSA-N	344.806	1.693	30	50	EDEA	
C[C@@H]1C=C[C@@H](C)[C@](C)(COS(C)(=O)=O)[C@@H]1COS(C)(=O)=O	101138275	CWPJVUYACSLZRL-LPWJVIDDSA-N	340.463	1.403	30	50	EDEA	
Cc1noc(CN2CCCC[C@@H](NC(=O)C#CC(C)(C)C)C2=O)n1	818399134	UFYGCOGBZSGLOC-CYBMUJFWSA-N	332.404	1.425	30	50	EDEA	
COC(=O)c1ccsc1CSc1nc(=O)n2ncc(C#N)c2[nH]1	2325863548	NONURWYPXUCODW-UHFFFAOYSA-N	347.381	1.430	30	50	EDEA	
C=CCN(C)C(=O)[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12	2356157803	RLOCUWVZQVCOAO-MUKKUYKPSA-N	325.412	1.963	30	50	EDEA	
CN1CCO[C@H](C(=O)NCC2CCN(c3ccccc3C#N)CC2)C1	371058352	CAMYXSUTYGOUAF-SFHVURJKSA-N	342.443	1.221	30	50	EDEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(CCn2cnnc2)C1	1875240685	DRKCISMJUDYBCX-INIZCTEOSA-N	341.415	1.949	30	50	EDEA	
Cn1cc([C@@H]2[C@@H](CNC(=O)C#CC3CC3)CCC(=O)N2C2CC2)cn1	952853083	ZZYOWMWYJFPBTA-KUHUBIRLSA-N	340.427	1.392	30	50	EDEA	
N#Cc1ccc(=NC2CCN(c3nc4ccccc4[nH]3)CC2)[nH]c1N	2325873641	NURQQLCGQDHGRL-UHFFFAOYSA-N	333.399	1.915	30	50	EDEA	
N#Cc1cc(OC2CCNCC2)c(OC2CCNCC2)cc1C#N	407442	VOVZYRIITNAGIW-UHFFFAOYSA-N	326.400	1.692	30	50	EDEA	
Cc1ccc2c(c1)OC(=O)C1=C(C(=O)c3ccccc3)C(=O)C(=O)N12	2825979	VCBWVNWJYDXHCX-UHFFFAOYSA-N	333.299	1.967	30	50	EDEA	
C#Cc1cncc(C(=O)N(C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)c1	253417583	BCBNUGUOSCDTIV-LBPRGKRZSA-N	343.408	1.544	30	50	EDEA	
Cn1cc([C@H]2CS(=O)(=O)CCN2CC#Cc2ccccc2)cn1	239636943	BHRKPKGYTVAMPM-QGZVFWFLSA-N	329.425	1.243	30	50	EDEA	
Cc1nc(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)cs1	82087144	PNJJEJOUBNZTRS-UHFFFAOYSA-N	326.381	1.812	30	50	EDEA	
Cc1sc(C(=O)N2CCN(c3ccccn3)CC2)c(N)c1C#N	263617924	QLFBIEMGILJRQB-UHFFFAOYSA-N	327.413	1.868	30	50	EDEA	
Cc1cc(C#N)cnc1C(=O)N[C@H]1CCC[C@H]1Oc1cnn(C)c1	888094869	GRFQGWNNNIVXGX-LSDHHAIUSA-N	325.372	1.725	30	50	EDEA	
C#CC1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2C)CC1	842933389	QAIRCKZYFNJUDH-UHFFFAOYSA-N	344.440	1.735	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCN3CCC[C@H]3C2)cc1Cl	247601686	URMWGHHDIVPUOB-LBPRGKRZSA-N	325.821	1.680	30	50	EDEA	
CC1(C)OB(c2ccc(N3CCC(C(=O)O)CC3)nc2)OC1(C)C	170006758	ZJCOXQKLRQKNRT-UHFFFAOYSA-N	332.209	1.682	30	50	EDEA	
C[C@H]1COCCN1CC/N=C(/O)c1cncc(Br)c1	330620421	KFMWVGYWGDSUTJ-JTQLQIEISA-N	328.210	1.869	30	50	EDEA	
C=CCN1C[C@@H](C(=O)N2CCN(Cc3cccc(O)c3)CC2)CC1=O	952961139	NZMXHXLTUHIDSI-INIZCTEOSA-N	343.427	1.071	30	50	EDEA	
Cc1nc(N2CC[C@@H](O)[C@@]3(CCCNC3=O)C2)c(C#N)c(C)c1C	1857689413	PJNMMYGGOMZHIZ-CRAIPNDOSA-N	328.416	1.346	30	50	EDEA	
C=CCN1C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@]2(C(=O)O)C1	248179898	XZJVLMAYSQLRTN-HZMBPMFUSA-N	342.321	1.504	30	50	EDEA	
CC(=O)N/C(=N\OCc1ccccc1F)c1nonc1NC(C)=O	4580359	IKLDMLUROBCYRY-UHFFFAOYSA-N	335.295	1.182	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)N=N1	2325892475	ONIYOMBQRWYWDV-JKSUJKDBSA-N	348.447	1.196	30	50	EDEA	
Cc1cc(NC(=O)[C@H]2CCCN2Cc2ccccn2)nn1CCC#N	371407919	FEXXLESUFGCBMJ-MRXNPFEDSA-N	338.415	2.103	30	50	EDEA	
COCCN1C[C@]2(CCCN(c3ccc(C#N)cn3)C2)CCC1=O	77408447	VJGXHRYNYZFPQQ-GOSISDBHSA-N	328.416	1.809	30	50	EDEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1O	239046381	FPTBVGCSCOBTBZ-XTPYWUFDSA-N	338.363	1.788	30	50	EDEA	
CC#CC(=O)N(C)[C@@H](CO)c1cc(OC)ccc1Br	296736847	BIAXEDKZFGDDOG-ZDUSSCGKSA-N	326.190	1.973	30	50	EDEA	
Cc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2ccc(C#N)cc2)no1	275526125	BVDZDMXQEHLZIH-GJZGRUSLSA-N	343.362	1.592	30	50	EDEA	
C[C@@]1(/N=C(/O)c2cnc(C3CCCC3)nc2N)CCS(=O)(=O)C1	329240226	MNJUEJLUKHQJFK-OAHLLOKOSA-N	338.433	1.598	30	50	EDEA	
N#C[C@H]1COCCN1C(=O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1	173128149	RYSZDMDWQSQPGW-IRXDYDNUSA-N	341.411	1.219	30	50	EDEA	
C#C[C@@H](C)NC(=O)c1cn(C[C@@H]2CCCN2C(=O)OC(C)(C)C)nn1	408519677	PVOKAIZJLGAHIF-OLZOCXBDSA-N	347.419	1.429	30	50	EDEA	
N#Cc1cnn(C(=O)CNC(=O)c2ccc(Br)cc2)c1N	156465672	HDEQIHHEFNSNHO-UHFFFAOYSA-N	348.160	1.170	30	50	EDEA	
N#Cc1nnc2ccccc2c1N[C@@H]1C[C@H](Cn2cccn2)C[C@H]1O	1875399133	PJPFTAJOWJAOIY-XGWLTEMNSA-N	334.383	1.950	30	50	EDEA	
C#CCCC1(CCNC(=O)CCn2nc(O)c3c2CCCC3)N=N1	2325900466	ZXKKKJWEFNFNIP-UHFFFAOYSA-N	329.404	1.939	30	50	EDEA	
C=CCn1cc(CNC[C@@H](c2ccccn2)N2CCOCC2)c(C)n1	55324835	XUPKNWKSCDDFOR-IBGZPJMESA-N	341.459	1.936	30	50	EDEA	
C[C@H](C[S@](C)=O)N(C)[C@H]1CCCN(c2ccc(C#N)cc2)C1=O	248737609	LIXAOUYXVNXJJA-LTJFPGKXSA-N	333.457	1.752	30	50	EDEA	
Cc1nnc(CC/N=C(/O)N2CC[C@@H](C(=O)N3CCCC3)C2)s1	329594875	HZGIVMVVWQPHIN-GFCCVEGCSA-N	337.449	1.247	30	50	EDEA	
CC(=O)N1CCCN([C@@H]2CN(Cc3ccccc3C#N)C[C@@H]2C)CC1	229829004	JSTQYWBKDVOUEQ-OXJNMPFZSA-N	340.471	1.933	30	50	EDEA	
Cc1conc1N/C(O)=N/[C@H]1CCCC[C@H]1n1cc(C(C)(C)O)nn1	328603542	GKCTWKBWGRNAOL-NWDGAFQWSA-N	348.407	2.312	30	50	EDEA	
Cc1ccsc1C/N=C(/O)CN1CCO[C@H](c2nncn2C)C1	328648977	UVFFCAUWYAEGCO-LBPRGKRZSA-N	335.433	1.715	30	50	EDEA	
O=C(O)[C@@]1(CC2CC2)CN(Cc2ccc(C#CCO)s2)CC[C@H]1O	1529146316	MPINMFSKUSYRQD-AEFFLSMTSA-N	349.452	1.530	30	50	EDEA	
N#Cc1cc(F)cc(C(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)c1	1857726116	XJMSHUCEFQQYBK-PBHICJAKSA-N	329.331	1.261	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(/C(O)=N/C[C@@]2(C)CCCS2)CCO1	328632417	RTWPFCMGMYEVPD-SWLSCSKDSA-N	339.465	1.871	30	50	EDEA	
N#Cc1cccnc1N1CCN(C(=O)CCN2CCCCO2)CC1	55225586	HOKGPRYMBPXXIE-UHFFFAOYSA-N	329.404	1.019	30	50	EDEA	
C=CCN(Cc1ccccc1OC)C(=O)[C@@H](C)NS(C)(=O)=O	55060725	SWAOFIUJELJGBC-GFCCVEGCSA-N	326.418	1.148	30	50	EDEA	
Cn1cnnc1[C@H]1CN(CC(O)=Nc2ccc(Cl)cn2)CCO1	328631786	KWUHFYBOEFXLQN-LLVKDONJSA-N	336.783	1.525	30	50	EDEA	
Cn1cncc1C(=O)N1CC[C@](C)(C/N=C(/O)c2cncn2C)C1	329422442	HWRAOYFZOZCKMZ-MRXNPFEDSA-N	330.392	1.011	30	50	EDEA	
CCN(Cc1ccc(C#CC(C)(C)O)cc1)[C@@H]1CCS(=O)(=O)C1	215611706	RTCAOYBIECATNQ-QGZVFWFLSA-N	335.469	1.818	30	50	EDEA	
C=CCn1nc(C(=O)OCC)c2c1CCN(Cc1cn(C)nc1C)C2	14543249	WWIVHPRAWULQRL-UHFFFAOYSA-N	343.431	1.846	30	50	EDEA	
C[C@@]12CCCN1C(=O)N(C1CCN(c3ccc(C#N)cn3)CC1)C2=O	241470707	NXGMVRZDLDUXSR-SFHVURJKSA-N	339.399	1.739	30	50	EDEA	
C=CCn1c(-c2cnccn2)nnc1S(=O)(=O)C[C@@H]1CCCCO1	170617111	JFLBFVJZVZDJEJ-LBPRGKRZSA-N	349.416	1.264	30	50	EDEA	
C=CCCC(=O)NCCn1cc(C(=O)N[C@H](C)c2cccs2)nn1	12330943	SBCXBYDCTSYKBD-GFCCVEGCSA-N	347.444	1.913	30	50	EDEA	
CN1CCN(S(=O)(=O)Cc2cccc(C#N)c2)C[C@H]1c1ncc[nH]1	328637022	VWMPTGAZICHUGX-HNNXBMFYSA-N	345.428	1.100	30	50	EDEA	
Cc1nc([C@@H]2CCO[C@@H]2CN(C)C(=O)c2ccc(C)c(C#N)c2)n[nH]1	952887083	WJCQMKLNCHBFDM-HZPDHXFCSA-N	339.399	1.938	30	50	EDEA	
Cc1c([C@H]2CN(Cc3cc(C#N)ccc3F)C[C@@H]2C(N)=O)cnn1C	886074544	MJDQCDWFDDOIKU-CVEARBPZSA-N	341.390	1.440	30	50	EDEA	
N#Cc1cc2c(nc1Sc1nnnn1[C@@H]1CCOC1)CCCC2=O	2325844082	YHCSYAHNSXFECO-SNVBAGLBSA-N	342.384	1.571	30	50	EDEA	
Cc1nc([C@@H](NS(=O)(=O)N(C)C[C@@H](C)C#N)c2ccccc2)n[nH]1	252572652	ZROMTMFOQCKWCE-FZMZJTMJSA-N	348.432	1.128	30	50	EDEA	
N#Cc1ccc(OC[C@@H](O)CN2CCC3(CCOC3=O)CC2)cc1	371150152	ZNZNEWLKHSRWCE-HNNXBMFYSA-N	330.384	1.327	30	50	EDEA	
NC1=C(c2nc3ccccc3s2)C(=O)CN1CCN1CCOCC1	95618424	FXVXEIFUBJITEI-UHFFFAOYSA-N	344.440	1.141	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc([N+](=O)[O-])cc1	244719153	LXYMPVBGLASBCK-YZXKGSGOSA-N	337.335	1.982	30	50	EDEA	
CC(C)[C@@H]1N(C)C[C@]12C[C@@H](O)[C@H](NC(=O)c1cc(C#N)ccn1)C2	888094769	JMTWARXIMIFSHN-CBZIJGRNSA-N	328.416	1.163	30	50	EDEA	
COCCn1ccc(C(=O)N2CCO[C@@H](c3cccc(C#N)c3)C2)n1	242147453	WRYSFWPNVVIPKQ-QGZVFWFLSA-N	340.383	1.615	30	50	EDEA	
C#CCCC1(CCC(=O)N2C[C@@H](C(=O)O)C3(CCOCC3)C2)N=N1	952876734	VTFCNIOGYZXFSP-ZDUSSCGKSA-N	333.388	1.682	30	50	EDEA	
OC1(Cn2ccnn2)CCN(CC#Cc2ccc(Cl)cc2)CC1	1875254710	RVKOPOVPRUDRIG-UHFFFAOYSA-N	330.819	1.810	30	50	EDEA	
Cc1oc(C(=O)NCC#C[C@@H]2CCCCO2)cc1S(C)(=O)=O	891106172	HYJHICAXNAFDPI-LBPRGKRZSA-N	325.386	1.294	30	50	EDEA	
Cc1ncc(N=C(O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)s1	328765046	DWQHVVUPVZKEFG-NXEZZACHSA-N	343.430	1.075	30	50	EDEA	
CCCN(CCC)S(=O)(=O)N1CCN([C@@H]2CC[C@@H](C#N)C2)CC1	330453564	LKEQPWJREBGVFO-HZPDHXFCSA-N	342.509	1.663	30	50	EDEA	
CCn1c(CC2CCN(Cc3ccccc3C#N)CC2)nn(C)c1=O	67561109	RDLLCJZTFCAMNZ-UHFFFAOYSA-N	339.443	1.928	30	50	EDEA	
Cc1cnn(C2(C(=O)O)CCN(C(=O)c3ccccc3C#N)CC2)c1	72477073	MFJRXJGKIOTTFE-UHFFFAOYSA-N	338.367	1.779	30	50	EDEA	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)N1CCN(c2ncccn2)CC1	281869827	UQGNUGSIGBERNC-HUUCEWRRSA-N	331.420	1.289	30	50	EDEA	
CN(C)S(=O)(=O)[C@@H]1CCCN(Cc2ccc(F)cc2C#N)C1	375659091	FRQDJHSUBJDJPK-OAHLLOKOSA-N	325.409	1.553	30	50	EDEA	
COC[C@H]1CN(C(=O)Cc2cccc(OCC#N)c2)CC(C)(C)O1	285559512	RFNMYDKYRJNFJY-MRXNPFEDSA-N	332.400	1.784	30	50	EDEA	
C=CCN1CC[C@@]2(CCC1=O)CN(c1ncccc1C#N)CCN2C	91746436	DTXFPNBJVVMCRU-IBGZPJMESA-N	339.443	1.642	30	50	EDEA	
COCCN(C)C[C@@H]1CN(c2nc(C)c(C)cc2C#N)C[C@@H]1CO	91845965	KQCDMMSPUXNLDN-IAGOWNOFSA-N	332.448	1.193	30	50	EDEA	
N/C(=N\Cc1cccc(N2CCCS2(=O)=O)c1)N1CCCCC1	184876010	DULOXBLRFFOKQW-UHFFFAOYSA-N	336.461	1.527	30	50	EDEA	
CN(Cc1ncon1)C(=O)NC1CCN(c2ncccc2C#N)CC1	584897684	FRCPDRNLTXTIHM-UHFFFAOYSA-N	341.375	1.147	30	50	EDEA	
C#Cc1cccc(N[C@H](C)C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)c1	1875273693	FXEQWKKCORMANG-LZQZEXGQSA-N	341.455	1.526	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)NC)cs2)N=N1	1875381464	VZHFSPLSINUJHI-UHFFFAOYSA-N	340.430	1.352	30	50	EDEA	
CC(C)[C@H]1N(C)C[C@@]12C[C@@H](O)[C@H](NC(=O)Cc1ccc(C#N)nc1)C2	888094599	FCHQWCLIFZJZIT-PSBWJHGTSA-N	342.443	1.092	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCCN(c2ccc(C)nn2)C1	253420329	HOENKJTWYZFTOW-ZMSDIMECSA-N	330.432	1.851	30	50	EDEA	
CCO[C@@H]1C[C@H](N/C(O)=N/CCN2CC=CCC2)C12CCOCC2	328589040	YRPJSHWQFPVSOE-JKSUJKDBSA-N	337.464	1.726	30	50	EDEA	
Cc1ccc(C#N)c(N2C[C@@H](COCC(=O)N(C)C)OC(C)(C)C2)n1	285244107	YTIGHSMNFMDJBF-HNNXBMFYSA-N	346.431	1.350	30	50	EDEA	
C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H]1CC[C@@H](O)CC1)CC2	248158033	JOEOOAURNSHADT-IYBDPMFKSA-N	334.460	1.955	30	50	EDEA	
Cn1cc([C@H]2CN(Cc3ccc(F)c(C#N)c3)C[C@@H]2C(N)=O)cn1	299744817	QAXYHHDRFGLSFN-CABCVRRESA-N	327.363	1.132	30	50	EDEA	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C=C[C@@H]4C[C@H](O)[C@@H]2[C@H]43)cc1	257346393	AQQNTIQCLJWVOB-LNWBSHLBSA-N	332.425	1.832	30	50	EDEA	
C#CCCC1(CCC(=O)NCC[C@@]2(O)C(=O)Nc3ccccc32)N=N1	2325894655	GIYSKBZVAXNAMR-SFHVURJKSA-N	340.383	1.688	30	50	EDEA	
Cc1nc(C[C@H]2CCCN(S(=O)(=O)c3cccnc3C#N)C2)no1	253432769	NYLCQNYNCYJSLC-GFCCVEGCSA-N	347.400	1.288	30	50	EDEA	
CCc1nnc2n1CCN(C1CN(/C(O)=N/[C@@H]3C=CCCC3)C1)C2	328646963	SYOZOCBVCSQHFP-CYBMUJFWSA-N	330.436	1.363	30	50	EDEA	
Cc1ccc(O[C@H]2COCC[C@H]2NC(=O)c2cc(C#N)cn2C)cn1	218521843	FCFXERNTJSQCJE-WBVHZDCISA-N	340.383	1.567	30	50	EDEA	
CC(=O)N/C(=C\c1ccccc1)C(=O)N1CCN(C2CC2)[C@@H](C#N)C1	370974254	SKUODSIYGQNEGS-PBXDPIQXSA-N	338.411	1.362	30	50	EDEA	
C#C[C@H](CO)NC(=O)Cc1csc(COc2ccc(C)cc2)n1	491483785	FHCZRXYUSQQSBO-CYBMUJFWSA-N	330.409	1.683	30	50	EDEA	
C=CCN1CC2(CCC1=O)CCN(Cc1cncn1CCOC)CC2	91808865	QBQBEBMDZLGJPR-UHFFFAOYSA-N	346.475	1.920	30	50	EDEA	
CN(C)c1cc(C#N)cc(C(=O)N2CCC[C@H](c3nc(=O)[nH][nH]3)C2)c1	298824831	BMOBCTYWJYLGLV-LBPRGKRZSA-N	340.387	1.055	30	50	EDEA	
COc1ccc(C#N)cc1CN1CC[C@H]2[C@@H](C1)NC(=O)N2C(C)C	332578043	HBPLNLGHPGCHCU-CVEARBPZSA-N	328.416	1.943	30	50	EDEA	
C#CCCCCC(=O)NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2	864088120	YZOQAGUBNITSNW-UHFFFAOYSA-N	348.424	1.915	30	50	EDEA	
C=CC[C@H](C)NC(=O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)cc1	952877374	PBHMLYLZWVWASY-GWCFXTLKSA-N	346.836	1.060	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(C(=O)c2ccc(F)c(C#N)c2)C1	886094977	JBSKBJLZLZSVBX-QGZVFWFLSA-N	343.362	1.036	30	50	EDEA	
CC(=O)NCc1cc(O[C@@H]2CCN(c3ccc(C#N)cn3)C2)ccn1	886062819	ODTHVWGVLLASSM-QGZVFWFLSA-N	337.383	1.642	30	50	EDEA	
Cc1ccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2[C@H]2CCCO2)cc1C#N	888094729	BADCEIKDFJKOKR-UXLLHSPISA-N	327.384	1.423	30	50	EDEA	
Cc1ccc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)c(Cl)n1	2325863516	LZNCHNSMWSOYRV-UHFFFAOYSA-N	332.776	1.938	30	50	EDEA	
N#Cc1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCCC2	2918662	NRVHAFRDDHTONN-UHFFFAOYSA-N	332.345	1.637	30	50	EDEA	
C[C@@](C#N)(NC(=O)CN1CCNC(=O)[C@H]1c1cccs1)C1CC1	245344145	XUTZFJGGEOVDBI-ZBFHGGJFSA-N	332.429	1.029	30	50	EDEA	
Cc1c[nH]c(C(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)n1	1565512316	XSYBLBSZWJWCLT-GJZGRUSLSA-N	326.356	1.556	30	50	EDEA	
Cn1cc([C@H]2CCN(/C(O)=N/Cc3nc(C(F)(F)F)n[nH]3)C2)cn1	330102413	GDQDWYITDMPSAG-QMMMGPOBSA-N	343.313	1.461	30	50	EDEA	
COCC[C@H](CO)/N=C(/O)Nc1c(C)cccc1C(=O)N1CCCC1	328596999	CINQLLKTGSCOQU-CQSZACIVSA-N	349.431	1.954	30	50	EDEA	
N#Cc1ncn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1C#N	159623649	QHWRQMLTYLIFIQ-UHFFFAOYSA-N	338.346	1.114	30	50	EDEA	
CN(C)CCN(C)C(=O)c1cccc(-c2cnc3c(C#N)cnn3c2)c1	534592220	JYTOQEWZVPZEQU-UHFFFAOYSA-N	348.410	1.902	30	50	EDEA	
C[C@H](NC(=O)N1CCN(c2ccccc2C#N)CC1)c1cnn(C)c1	266583334	XJBFDCURRPUWFE-AWEZNQCLSA-N	338.415	1.885	30	50	EDEA	
COC(=O)N1CCCC[C@H]1C(=O)N1CCCn2nc(C#N)cc2C1	584888681	AHZZHKGXAUUQBS-AWEZNQCLSA-N	331.376	1.108	30	50	EDEA	
C=CC[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)OC)c1ccccc1	1456312698	QILJWIPOVJKEJQ-HZPDHXFCSA-N	327.384	1.970	30	50	EDEA	
C=CCn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2CC)n(C)c1=O	12518061	VWRFOCQZBMSJJQ-UHFFFAOYSA-N	342.403	1.214	30	50	EDEA	
CCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1	13858314	OAXWOCKHSNOSEJ-UHFFFAOYSA-N	343.387	1.551	30	50	EDEA	
N#CCc1cccc(C(=O)N2CCC([C@@H]3CC[C@H](C(N)=O)O3)CC2)c1	952888563	LOMZQZDEUOCBHE-DLBZAZTESA-N	341.411	1.638	30	50	EDEA	
CCCCCCCS(=O)(=O)Nc1ccc(S(N)(=O)=O)nc1	888099894	ZTTGSXMWBWTEQT-UHFFFAOYSA-N	335.451	1.441	30	50	EDEA	
CSCC[C@H](NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O	4687031	PEOGJKKYAGYNED-NSHDSACASA-N	341.454	1.807	30	50	EDEA	
N#C[C@]1(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC12CCOCC2	2325814347	NMYDRZCYWNNGED-KXBFYZLASA-N	339.395	1.136	30	50	EDEA	
N#C[C@]12C(=O)NC(=O)[C@]1(C#N)[C@H]1C=C[C@H]2[C@@H]2C=C(c3ccccc3)[C@@H]12	104284358	JIRRNDLKJLUEHF-RDOJUESESA-N	327.343	1.808	30	50	EDEA	
N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)CNC(N)=O)cc1	344451801	SUGSXKVOMXFISM-UHFFFAOYSA-N	340.358	1.894	30	50	EDEA	
CCOc1ccc(N=C(O)N2CCO[C@H](c3nnc(C)o3)C2)cn1	328638341	WHAGTTPSQZLNTO-LBPRGKRZSA-N	333.348	1.791	30	50	EDEA	
Cc1c(I)cccc1/C(O)=N/[C@@H]1CNC(=O)C1	330722771	CSHPTZMUMQMCSH-QMMMGPOBSA-N	344.152	1.793	30	50	EDEA	
COc1ccc(C(=O)N2CCN(Cc3cc(C#N)n(C)c3)CC2)cc1	72126650	IDIUUJAQHFZMRK-UHFFFAOYSA-N	338.411	1.863	30	50	EDEA	
N#CCCN1CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)CC1	218519875	KNZYXDZZJFMQRP-UHFFFAOYSA-N	340.383	1.288	30	50	EDEA	
CN(C)C(=O)N1CCCn2nc(CNc3cc(C#N)ccn3)cc2C1	82121618	VVCFJNHZNQODBV-UHFFFAOYSA-N	339.403	1.649	30	50	EDEA	
NC(N)=NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1	19772071	VWCNJSGIFBOJLF-UHFFFAOYSA-N	349.441	1.458	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n([C@H](C)CC)c(C)c(C)n23)n(C)c1=O	10233704	ZOPQMHHIVIULIE-SNVBAGLBSA-N	329.404	1.923	30	50	EDEA	
CO[C@H]1C[C@@H](CNc2cnc(C#N)cn2)N(c2cc(C)ncn2)C1	952889854	ITKWLQRQRYQMCN-KBPBESRZSA-N	325.376	1.153	30	50	EDEA	
CC(C)(C#N)CCCCn1cnc2ccc(S(N)(=O)=O)cc2c1=O	952884246	WICYDJJDKWYZPA-UHFFFAOYSA-N	348.428	1.764	30	50	EDEA	
Cc1ccncc1NC(=O)Cc1cc(C#N)cc(O[C@H]2CC(=O)N2)c1	1875386926	FOACOGDXINRMHQ-SFHVURJKSA-N	336.351	1.668	30	50	EDEA	
Cc1nccn1CCC(=O)N=c1ccn(-c2cccc(F)c2C#N)[nH]1	2325859580	BWVLTRNJPLEPTJ-UHFFFAOYSA-N	338.346	1.839	30	50	EDEA	
N#Cc1cc(C#N)c(SCC(=O)NCc2ccc(F)cc2)nc1N	21424713	ANHGFJDQKSQOKB-UHFFFAOYSA-N	341.371	1.955	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)N[C@@H]1CCOC[C@H]1OCc1cscn1	223205135	XCABDODBNYBEJQ-UKRRQHHQSA-N	346.412	1.457	30	50	EDEA	
CC(=O)N[C@@H]1CCN(C(=O)c2cccc(-c3ccc(C#N)nc3)c2)C1	426618068	DSFKWOVUWNLDPU-GOSISDBHSA-N	334.379	1.971	30	50	EDEA	
N#Cc1ccccc1C(=O)N[C@@H]1CCN(Cc2ccccn2)C[C@H]1O	252503908	VHDXQXAHGPAXPH-QZTJIDSGSA-N	336.395	1.318	30	50	EDEA	
N#Cc1cc(C(=O)N[C@H]2CCN(Cc3ccc(F)cc3)C2=O)c[nH]1	191474143	QEBYLLIERWKROK-HNNXBMFYSA-N	326.331	1.556	30	50	EDEA	
Cc1cc(CC/N=C(/O)N2CCN3CCOC[C@@H]3C2)cc(C)c1O	328594607	YDRMXJPRDIXSEM-INIZCTEOSA-N	333.432	1.482	30	50	EDEA	
N#Cc1cccc(CCNC(=O)N2CCC[C@H](Cn3ccnn3)C2)c1	374275685	YGAZHLJYGGFDLY-KRWDZBQOSA-N	338.415	1.814	30	50	EDEA	
C#CCCC1(CCC(=O)NC2CCN(c3cccnn3)CC2)N=N1	952882209	SMPQLQZQHPEDRY-UHFFFAOYSA-N	326.404	1.917	30	50	EDEA	
C=CCC1(O)CN(S(=O)(=O)c2ccc(Cl)cc2C(=O)OC)C1	952994159	MXIMGKMUFDPGMH-UHFFFAOYSA-N	345.804	1.438	30	50	EDEA	
Cc1noc(C[C@]2(O)CCCN(Cc3cc(F)ccc3C#N)C2)n1	886091732	OMJLSLNFBONWOG-QGZVFWFLSA-N	330.363	1.958	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H](NC(=O)c2ccncc2)C(C)C)N=N1	2325891021	MAZNJQLTJMJEAP-HNNXBMFYSA-N	341.415	1.918	30	50	EDEA	
CCn1cnnc1[C@H]1CN(C/C(O)=N/Cc2cccs2)CCO1	328631136	KCIXQBYRJFBLEF-CYBMUJFWSA-N	335.433	1.890	30	50	EDEA	
CO[C@H]1C[C@@H](CO)N(Cc2ccc(C#N)cc2Br)C1	330528725	FIXVDHFUEOTSGI-STQMWFEESA-N	325.206	1.902	30	50	EDEA	
N#C[C@@H]1CN(S(=O)(=O)N2CCC3(CCCCC3)CC2)CCO1	364446607	PMIVEYRKCWHDMN-CQSZACIVSA-N	327.450	1.502	30	50	EDEA	
CCC[C@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(O)NC2=O	217467155	WOGGNUSPRWNNDB-BVYOLEPJSA-N	334.379	1.952	30	50	EDEA	
N#Cc1cccc(C2(NC(=O)CCCCCCS(N)(=O)=O)CC2)c1	298291717	IKJVFZTVJYDUEN-UHFFFAOYSA-N	349.456	1.903	30	50	EDEA	
CC1CC(NC(=O)[C@@]23CCOC[C@@H]2CN(c2nccnc2C#N)C3)C1	685940655	QSFYRRSDEUUUQQ-OGMSWHEOSA-N	341.415	1.106	30	50	EDEA	
Cn1c(NCc2c(F)c(F)cc(F)c2F)c(C#N)c(=O)n(C)c1=O	301543222	CSPAKDLQBAYAQC-UHFFFAOYSA-N	342.252	1.124	30	50	EDEA	
C[C@@]1(/C(O)=N/CCc2nc(=O)o[nH]2)CCCN1C(=O)c1ccccc1	328588559	SMGXJEADWFICFM-KRWDZBQOSA-N	344.371	1.557	30	50	EDEA	
COc1cccc(C/N=C(/O)N2CCO[C@H](c3nncn3C)C2)c1	328643870	ZAQHHTMBFLVZLT-AWEZNQCLSA-N	331.376	1.311	30	50	EDEA	
Cc1cc(C#N)ccc1C(=O)N[C@H]1COC[C@H]1Oc1cnn(C)c1	888093686	NWVFSUVVGZNQMM-JKSUJKDBSA-N	326.356	1.176	30	50	EDEA	
CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3cc(C#N)cnn3)CC2)O1	1775957702	JHFDKOXONRFBGQ-LSDHHAIUSA-N	329.404	1.200	30	50	EDEA	
C=CCn1cc(CNC[C@@H]2CCN(c3cnn(C)c(=O)c3)C2)c(C)n1	55119516	RVKMVUJNXMEKEI-HNNXBMFYSA-N	342.447	1.087	30	50	EDEA	
C=CC[C@@H](CC)NC(=O)Nc1cnn(CC(=O)N2CCOCC2)c1	281262122	FIZBWHNEMNMPKB-CYBMUJFWSA-N	335.408	1.218	30	50	EDEA	
Cn1nccc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)N[C@@H]1C=CCCC1	328634306	MOAJDOIHMCRZHB-LZWOXQAQSA-N	335.427	1.945	30	50	EDEA	
CO[C@@H]1[C@H]2C[C@@H]3CN(/C(O)=N/Cc4cn5c(n4)CCCC5)[C@H]1[C@H]3C2	329469426	YAMWYDCPZZXCHG-IEUWLHLMSA-N	330.432	1.989	30	50	EDEA	
Cn1cc(CN2CC[C@H](n3cncn3)C2)c(-c2ccc(C#N)cc2)n1	375317568	IAICONCCCUUHTH-KRWDZBQOSA-N	333.399	1.997	30	50	EDEA	
O=C(c1ccc[nH]1)N1CCN(Cc2cc(C#CCO)cs2)CC1	828644543	BJRQPSJOMUGXDN-UHFFFAOYSA-N	329.425	1.378	30	50	EDEA	
N#CCC(=O)N1C[C@H](NC(=O)C(F)(F)F)CC[C@@H]1C(F)(F)F	408517761	RNWSDTLJYWVGQT-RNFRBKRXSA-N	331.216	1.500	30	50	EDEA	
N#CCc1cccc(OS(=O)(=O)CCOC2CCOCC2)c1	952878613	CECJKRCNBMLMJB-UHFFFAOYSA-N	325.386	1.657	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(Cc2cccc(C#N)c2F)C1	888077511	FYECTIUVDSMWQZ-QGZVFWFLSA-N	329.379	1.395	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC[C@@H]2c2nn[nH]c2C(=O)O)N=N1	2325900819	KJQCAARHEOWLKX-SNVBAGLBSA-N	330.348	1.522	30	50	EDEA	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1)C1=C(CCCC1=O)N2	4520771	QUIJWEXHODOYAE-AWEZNQCLSA-N	337.379	1.649	30	50	EDEA	
C=CCNC(=O)NC(=O)CN(C)[C@@H]1CCO[C@H](c2ccc(F)cc2)C1	348800196	HBGSJMNSLGXVME-CVEARBPZSA-N	349.406	1.989	30	50	EDEA	
N#Cc1cc2c(=O)n(C[C@H](CO)Cc3ccsc3)ccc2[nH]c1=O	67587916	GCFBDLBPTUACHD-GFCCVEGCSA-N	341.392	1.474	30	50	EDEA	
N#Cc1ccnc(NCc2ccc(C(=O)N3CCN=C(O)C3)cc2)c1	328590351	ODTPFLDDSAXACB-UHFFFAOYSA-N	335.367	1.978	30	50	EDEA	
CCn1cc([C@H]2CN(S(=O)(=O)c3ccccc3C#N)CCO2)cn1	189225184	MNMLQBKXWVXDCE-OAHLLOKOSA-N	346.412	1.537	30	50	EDEA	
CCS(=O)(=O)C1CCN(C(=O)/C=C/c2cccc(C#N)c2)CC1	195289833	IGKAALDMKCVGLQ-VOTSOKGWSA-N	332.425	1.997	30	50	EDEA	
N#Cc1cccnc1OC1CCC(NC(=O)c2cnsn2)CC1	782936644	GMYRIKFKODDGCD-UHFFFAOYSA-N	329.385	1.925	30	50	EDEA	
CC(C)(C)OC(=O)N[C@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1	2556559	JPEHHKZULQJYEW-AWEZNQCLSA-N	348.355	1.860	30	50	EDEA	in-vitro
Cn1ccnc1[C@@H]1CCN(/C(O)=N/[C@@H]2CC(=O)N(C(C)(C)C)C2)C1	328776484	CQGSZHQKLZALCA-CHWSQXEVSA-N	333.436	1.523	30	50	EDEA	
C[C@@H]1OCC[C@@]1(F)C(=O)N1CC2(C1)CN(c1cccc(F)c1C#N)C2	1875406532	GQHYJKHIDPLTBR-SGTLLEGYSA-N	347.365	1.863	30	50	EDEA	
CC1(C)OB(c2cccc3c2[C@@H](CC(=O)O)CC(=O)O3)OC1(C)C	170007374	NDQHPSNIMVSTID-JTQLQIEISA-N	332.161	1.853	30	50	EDEA	
C#CCN(C)C(=O)C[C@@H]1COc2ccc(C(=O)N(C)C)cc2N1C	71765123	DDWNOGAVWWMBRV-CQSZACIVSA-N	329.400	1.067	30	50	EDEA	
Cc1cc(NC(=O)[C@H]2CCO[C@@H]2C2CCN(C)CC2)nn1CCC#N	284712964	HCYDROFVQOSQPR-DOTOQJQBSA-N	345.447	1.791	30	50	EDEA	
CC(C)NC(O)=C1C=CC(=NC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1	334158062	MHCRZFGWMFENNQ-ZDUSSCGKSA-N	339.417	1.218	30	50	EDEA	
Cc1cc(S(N)(=O)=O)sc1C(=O)N[C@]1(C#N)CCC[C@@H](C)C1	170629599	OBPFQZYJNTVYOC-YMTOWFKASA-N	341.458	1.906	30	50	EDEA	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(C#N)cc2)ccc1OC	16626870	MFAFHTDDMUSKSF-UHFFFAOYSA-N	345.380	1.727	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)O)c(F)c1	905191868	XXBWFZVDDCESQR-NSHDSACASA-N	326.349	1.715	30	50	EDEA	
N#Cc1nc(-c2ccc(Br)o2)oc1N(CCO)CCO	2050024802	XRRTYJRUSRSGJJ-UHFFFAOYSA-N	342.149	1.360	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)C(=O)C1(C#N)CCCC1	328629669	IMFXUOQFMBNEQR-HOTGVXAUSA-N	345.422	1.931	30	50	EDEA	
CN(Cc1nc(C2CC2)no1)C(=O)c1ccc(C#CC(C)(C)O)o1	219318441	ZJVZJSFBHZSCTI-UHFFFAOYSA-N	329.356	1.935	30	50	EDEA	
Cc1nc(C[C@@H]2CCCN(S(=O)(=O)c3cccnc3C#N)C2)no1	253432770	NYLCQNYNCYJSLC-LBPRGKRZSA-N	347.400	1.288	30	50	EDEA	
Cc1nc2c(c(=O)n1C)CN(Cc1ccc(C#CC(C)(C)O)s1)C2	825275746	WQRFKVSBLSNZAG-UHFFFAOYSA-N	343.452	1.788	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(Cc3nnc(C)n3C)CC2)N=N1	952880415	KGPDUTMBRLIMOW-UHFFFAOYSA-N	343.435	1.123	30	50	EDEA	
Cn1c(N[C@@H](c2ccccc2)[C@@H]2CCCO2)c(C#N)c(=O)n(C)c1=O	171372533	GIEYTARSCNSDJQ-GJZGRUSLSA-N	340.383	1.288	30	50	EDEA	
Cc1nc(N(C)C)nc(N2CCN(c3ncccc3C#N)CC2)c1C	65394239	MGYLDWOZPDZVNJ-UHFFFAOYSA-N	337.431	1.753	30	50	EDEA	
C=CCN1C[C@@]2(C(=O)O)CN(C(=O)CCc3ccsc3)C[C@H]2C1=O	72458823	GUZCAXXWVKGQLU-SUMWQHHRSA-N	348.424	1.238	30	50	EDEA	
CC(=O)N1CC2(CCN(c3ncccc3C#N)CC2)C[C@H]1C(=O)O	91965917	GFYDUGYUECUQRO-AWEZNQCLSA-N	328.372	1.245	30	50	EDEA	
N#Cc1cccc(OCCN2C[C@@H](C(N)=O)[C@H](C(F)(F)F)C2)c1	299746598	YLICWYPQDJNEJJ-CHWSQXEVSA-N	327.306	1.533	30	50	EDEA	
Cc1c(CN2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)cc(C#N)n1C	1704337510	UUWAGOFRTPKTNO-DLBZAZTESA-N	333.432	1.072	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CC[C@@H](n3cncn3)C2)cc1Cl	328588262	AACBUFBBHLBYAX-LLVKDONJSA-N	337.792	1.439	30	50	EDEA	
COc1ccc(S(=O)(=O)N2CC(Nc3cc(C#N)ccn3)C2)cc1	1875287159	WRYHNYRPVCETJC-UHFFFAOYSA-N	344.396	1.447	30	50	EDEA	
Cn1nncc1S(=O)(=O)N1CC[C@H](Cc2ccc(F)c(C#N)c2)C1	1875311068	LXIKBZHKGFFARD-GFCCVEGCSA-N	349.391	1.079	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@@H](c2cn(C)nn2)N2CCCC2)N=N1	2325892852	KHLOSUVRJUQJRN-HNNXBMFYSA-N	343.435	1.424	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)N2[C@H](C(N)=O)C[C@@H]3CCCC[C@H]32)c1	247706625	FPHUUGNMQRMHOO-CFVMTHIKSA-N	333.413	1.365	30	50	EDEA	
C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cc1	65365435	SGUNZNZZCMFBHU-CYBMUJFWSA-N	338.429	1.862	30	50	EDEA	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CC[C@@](O)(CN(C)C)C1	72163429	OOOZRXMVGKNAJZ-LJQANCHMSA-N	340.427	1.346	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(/C(O)=N/C2Cc3ccccc3C2)CCO1	328614534	AIIRTJNYRDQPOM-INIZCTEOSA-N	341.415	1.753	30	50	EDEA	
C=CCN(C)C(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C	71750551	LYUPCROPTUOJHT-AWEZNQCLSA-N	331.416	1.620	30	50	EDEA	
C=CCN1C[C@@]2(C(=O)O)CN(c3ncnc4sccc34)C[C@H]2C1=O	77469899	JBDKTNJRXJIJFF-MEDUHNTESA-N	344.396	1.227	30	50	EDEA	
C[C@@H]1CCS(=O)(=O)CCN1/C(O)=N/CCc1cccc(C#N)c1	328588117	UWXJAGMMCXXZDH-CYBMUJFWSA-N	335.429	1.524	30	50	EDEA	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCC#N)ccc1O	4156446	BYMFOTNMBZPKGM-HNNXBMFYSA-N	345.355	1.876	30	50	EDEA	
CCOC(=O)c1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cn2c1=O	170005481	DJPPEKJADIWIEX-UHFFFAOYSA-N	344.176	1.170	30	50	EDEA	
CCC[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(O)NC2=O	217466893	WOGGNUSPRWNNDB-LFEHRJTNSA-N	334.379	1.952	30	50	EDEA	
N#Cc1cc(F)c(N2CC(NC3COC3)C2)cc1Br	1458640364	OOMYVAPECKYJTA-UHFFFAOYSA-N	326.169	1.637	30	50	EDEA	
C=CCN(C(=O)c1csc(SC)n1)[C@H]1CCS(=O)(=O)C1	952961148	PLLDZCRGPNFYSD-VIFPVBQESA-N	332.472	1.680	30	50	EDEA	
CN(C)C(=O)N1CCN(C(=O)Cc2ccc(C#N)cc2)C(C)(C)C1	408126479	PAGYCYQUMUZJGG-UHFFFAOYSA-N	328.416	1.705	30	50	EDEA	
C=C(C)CS(=O)(=O)N[C@H]1CC(=O)N(c2c(F)cccc2F)C1	189790509	WIWHJTIIVMYSHK-JTQLQIEISA-N	330.356	1.566	30	50	EDEA	
CO[C@H]1C[C@@H](CNc2cncc(C#N)n2)N(c2cc(C)ncn2)C1	952849369	BHRLGVNKDCXHHH-KBPBESRZSA-N	325.376	1.153	30	50	EDEA	
C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CC)n(C)c1=O	10387086	FGQNFMXTHJHOJB-LLVKDONJSA-N	330.392	1.250	30	50	EDEA	
Cc1nnc(N2CCN(c3ccc4nncn4n3)[C@@H](C)C2)c(C#N)c1C	229335628	XDPRWQZTLGKGNX-NSHDSACASA-N	349.402	1.118	30	50	EDEA	
CN(Cc1nccc(N)n1)[C@H]1CCCN(c2ccc(C#N)cn2)CC1	328628208	GZKBYOWPINNTQJ-HNNXBMFYSA-N	337.431	1.816	30	50	EDEA	
N#CC1(C(=O)N2C[C@H](c3ccncc3)[C@@H](C(=O)O)C2)CCOCC1	1616104694	VTPUHZJQYMDLND-KGLIPLIRSA-N	329.356	1.029	30	50	EDEA	
C=CCN1CCCN(S(=O)(=O)c2cnc3c(c2)c(C)nn3C)CC1	1775991628	LQVJWJJVAIXVJJ-UHFFFAOYSA-N	349.460	1.159	30	50	EDEA	
COc1ccc(N2CCC[C@H](O/N=C/c3ccnc(O)n3)C2=O)cc1	2325871252	DRDJPEQIEDOOLU-BKQORJHRSA-N	342.355	1.737	30	50	EDEA	
Cc1ccc(CN2C[C@H](C(=O)NC3(C#N)CCOCC3)CC2=O)cc1	115467663	JQPUPUFWFJYSAG-MRXNPFEDSA-N	341.411	1.533	30	50	EDEA	
C=C(C)CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(CCC)c(=O)n1C	10329985	OOAMHIQUPXIFMG-GFCCVEGCSA-N	344.419	1.640	30	50	EDEA	
Cc1nnc(CN(C)[C@@H]2CN(c3cccc(F)c3C#N)C[C@H]2O)o1	328654792	XVKVTIKUUBODIY-HUUCEWRRSA-N	331.351	1.070	30	50	EDEA	
CNS(=O)(=O)c1cccc(N=C(O)N[C@H]2CC[C@H](OC)C2)c1	331021687	YNYPNKXVUNDGRJ-RYUDHWBXSA-N	327.406	1.297	30	50	EDEA	
Cc1cnc([C@H](C)N/C(O)=N/C[C@@H]2CCCS(=O)(=O)C2)s1	329272131	JNRCQOPSSPPKPQ-QWRGUYRKSA-N	331.463	1.841	30	50	EDEA	
N#Cc1cccc(N2CCN(c3ncnc4c3CCNCC4)CC2)c1	72480695	ZVTQGMCLONVGGX-UHFFFAOYSA-N	334.427	1.363	30	50	EDEA	
Cc1nnc([C@H]2COCCN2CC(=O)NC2(C#N)CCCCC2)o1	444741515	HNPVKGJUNTXRIK-CYBMUJFWSA-N	333.392	1.094	30	50	EDEA	
N#CC1(NC(=O)CN2CCOC[C@@H]2[C@H]2CCC[C@@H]2O)CCCCC1	408042922	NHHKXHIKVFLFCI-OAGGEKHMSA-N	335.448	1.191	30	50	EDEA	
Cc1ccc(CNC(=O)Cc2ccc(C#N)cc2)c(-n2cncn2)n1	170614277	HAHWZCJGLPGBRY-UHFFFAOYSA-N	332.367	1.701	30	50	EDEA	
N#CC1CN(C(=O)C[C@@H]2CCCN(c3nc4ncccc4o3)C2)C1	1857728133	OVTYSQWQVHIVFC-LBPRGKRZSA-N	325.372	1.811	30	50	EDEA	
C=C(Cl)C[C@@H](NS(=O)(=O)c1cccc(F)c1OC)C(=O)O	864438852	AGUZHDQGEDPSPK-SECBINFHSA-N	337.756	1.708	30	50	EDEA	
COC(=O)c1cccc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)c1	2325863247	BJDBSWOXNADXPK-UHFFFAOYSA-N	341.352	1.368	30	50	EDEA	
C=CCn1c(=N)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21	100627428	ZUBHQTQLWFLJIY-UHFFFAOYSA-N	338.367	1.800	30	50	EDEA	
Cc1nc(C[C@@H]2CCCN(C(O)=Nc3nccc(N(C)C)n3)C2)no1	328588303	NOLGDCDPHUNBIT-LBPRGKRZSA-N	345.407	1.734	30	50	EDEA	
COc1ccc([C@H](NC(=O)C2(C#N)CCOCC2)[C@H]2C[C@H](O)C2)cn1	220230307	RXZKJFMXHSEEAE-LZWOXQAQSA-N	345.399	1.339	30	50	EDEA	
O=C(O)/C(O)=C(/C(=O)c1ccccn1)[C@@H]1CC(c2ccccn2)=NN1	390834833	GBVDNEDFMLSACG-YXNALHSASA-N	338.323	1.322	30	50	EDEA	
Cc1cc(C2CCN(S(=O)(=O)c3cccnc3C#N)CC2)[nH]n1	276937700	ALEOTCDTQHZKNR-UHFFFAOYSA-N	331.401	1.553	30	50	EDEA	
CN(C)c1ncccc1O[C@@H]1CCN(C(=O)c2cc(C#N)c[nH]2)C1	275596835	KOJCXOKKLQCDFD-CYBMUJFWSA-N	325.372	1.641	30	50	EDEA	
C#C[C@H](NS(=O)(=O)c1ccc(Br)cc1)[C@@H]1CCOC1	170616410	RMNWZQXHXNXFNC-MFKMUULPSA-N	344.230	1.766	30	50	EDEA	
C=CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)C(=O)NC1=S	15012428	XEBNRRWYMSQDBQ-XFXZXTDPSA-N	332.381	1.517	30	50	EDEA	
C[Si](C)(C)C#Cc1ccc(CNC(=O)CCc2nn[nH]n2)cc1	952995236	FTZIQYVUCGCJEI-UHFFFAOYSA-N	327.464	1.678	30	50	EDEA	
CCc1nc([C@@H]2COC[C@@H]2NCc2ccc(OC)c(C#N)c2)n[nH]1	1875397434	ABYOTPPEIKBKFD-KGLIPLIRSA-N	327.388	1.520	30	50	EDEA	
Cc1oc(C#N)cc1C(=O)NC[C@@H]1CC(=O)N(C)[C@H]1c1ccncc1	886059736	YYXIWKACSJCZAZ-GUYCJALGSA-N	338.367	1.804	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cccn2CCN2CCOCC2)N=N1	2325891497	KYTNAKOCLIPKIZ-UHFFFAOYSA-N	343.431	1.516	30	50	EDEA	
C#CCCC1(CCC(=O)N(C)CCCc2[nH][nH]c(=N)c2C#N)N=N1	2325894923	YGACPEZUCSAICT-UHFFFAOYSA-N	327.392	1.441	30	50	EDEA	
C=CCc1cc(CN2CCN3CCN(C)C(=O)[C@@H]3C2)cc(OC)c1O	106689240	GELCQHIPCDZMGT-INIZCTEOSA-N	345.443	1.088	30	50	EDEA	
C=CCN(Cc1ccccc1OC)C(=O)[C@H]1NCCc2nc[nH]c21	952960964	QCPLIZJONMNRBB-KRWDZBQOSA-N	326.400	1.820	30	50	EDEA	
C[C@@H](CC#N)N(C)S(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1	273861057	ZEMHWVJEBMQBPV-VIFPVBQESA-N	346.792	1.726	30	50	EDEA	
Cc1noc([C@H]2C[C@@H](O)CN2CCCOc2cccc(C#N)c2)n1	275363056	WNUJHTXVWJKLHM-GDBMZVCRSA-N	328.372	1.827	30	50	EDEA	
Cc1nnc(N[C@@H]2CCCN(c3nccnc3O)C2)c(C#N)c1C	275394064	CBUKZUBAYPHJRD-GFCCVEGCSA-N	325.376	1.542	30	50	EDEA	
C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1	11818496	CBYCTPRUZHNHRL-QGZVFWFLSA-N	347.434	1.941	30	50	EDEA	
CC1(C)OB(c2ccc(OC[C@@H](O)CN3CCCC3)cc2)OC1(C)C	169936578	IZKOHVNXPYGTPP-INIZCTEOSA-N	347.264	1.821	30	50	EDEA	
CC(C)c1nn(C)cc1N=C(O)N1C[C@H](C)[C@@H](N2CCOCC2)C1	328588774	WGCZLJUVGDDIOG-ZFWWWQNUSA-N	335.452	1.742	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(C)[C@H](c3nccn3C)C2)N=N1	952880748	HTVQJYHMJHXROV-AWEZNQCLSA-N	328.420	1.591	30	50	EDEA	
N#Cc1cccc([C@H]2CN(c3ccnc(S(N)(=O)=O)c3)CCO2)c1	1875275260	LXGHLFWCKCKCOU-OAHLLOKOSA-N	344.396	1.179	30	50	EDEA	
C[C@H](/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1nccn1C)n1cncn1	329981209	MVBSHHOMGKOVIE-AGIUHOORSA-N	335.387	1.142	30	50	EDEA	
C[C@@](C#N)(NC(=O)CN1CCC[C@@H](C(=O)NCC2CC2)C1)C1CC1	229856777	DMHHTFPGWXWPJP-KDOFPFPSSA-N	332.448	1.033	30	50	EDEA	
CN/C(=N/Cc1ccc2ccccc2c1)NCCN1CCOCC1	253419619	LYYGZEULXPDURT-UHFFFAOYSA-N	326.444	1.837	30	50	EDEA	
CC(C)(C)n1cnc(N=C(O)CN2C(=O)[C@](C)(C3CC3)N=C2O)n1	329662897	PPXCDIRFDMWFPT-HNNXBMFYSA-N	334.380	1.546	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NC[C@H]2CC(=O)N(C(C)(C)C)C2)o1	584893772	XOCJVGXWMVFWNW-CYBMUJFWSA-N	346.427	1.779	30	50	EDEA	
COCC(C)(C)N1CCN(S(=O)(=O)CC2(C#N)CCCC2)CC1	333460399	LLAOWJSLKONXGP-UHFFFAOYSA-N	343.493	1.443	30	50	EDEA	
Cn1c(N2CC[C@H](C(F)(F)F)C(C)(C)C2)c(C#N)c(=O)n(C)c1=O	302732960	UXSXUFJFGRFCIW-JTQLQIEISA-N	344.337	1.370	30	50	EDEA	
N#Cc1ccoc1S(=O)(=O)N1CCOC[C@@H]1CC1CCOCC1	1875396888	WKUCVQKNRJZKGK-AWEZNQCLSA-N	340.401	1.357	30	50	EDEA	
N#CC1(c2nc(CC(=O)NCCc3ccccc3)no2)CCNCC1	2325853142	FBOSQAZRKBDPLI-UHFFFAOYSA-N	339.399	1.116	30	50	EDEA	
C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1noc(CC(C)C)n1	55402057	SYUKAGYUXVSMTF-KGLIPLIRSA-N	348.447	1.993	30	50	EDEA	
C[C@H]1C=C[C@@H](C)[C@@H](COS(C)(=O)=O)[C@@]1(C)COS(C)(=O)=O	101138269	CWPJVUYACSLZRL-XQHKEYJVSA-N	340.463	1.403	30	50	EDEA	
CCOC(=O)/C(=N\N)c1c(F)cccc1B1OC(C)(C)C(C)(C)O1	170006596	LJINOAITCDHQKV-MOSHPQCFSA-N	336.172	1.351	30	50	EDEA	
CCO[C@@H]1C[C@@H](N/C(O)=N/CCN2CC=CCC2)C12CCOCC2	328589039	YRPJSHWQFPVSOE-HZPDHXFCSA-N	337.464	1.726	30	50	EDEA	
O=[S@+]1(O)C[C@@H]2NC(=S)N(CCc3cc4ccccc4[nH]3)[C@H]2C1	334158460	PLKGURMFSYISEV-KBPBESRZSA-P	336.462	1.624	30	50	EDEA	
N#Cc1cc2n(n1)CCCN(C1CCN(C(=O)C3CCC3)CC1)C2	1506419233	ZPFPDMIOJSVFSB-UHFFFAOYSA-N	327.432	1.752	30	50	EDEA	
C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1	12436966	WKHNJGDVAUDBPH-UHFFFAOYSA-N	339.399	1.388	30	50	EDEA	
N#Cc1ccc(Br)c(CN2CCC[C@](O)(C(N)=O)C2)c1	225482130	XQXBNOIZFYHOIK-CQSZACIVSA-N	338.205	1.133	30	50	EDEA	
Cc1cc(N2CC(N3C[C@H](c4nc(C)no4)CC3=O)C2)c(C#N)cn1	864308555	XIRJKSUBWLMJNA-GFCCVEGCSA-N	338.371	1.158	30	50	EDEA	
N#Cc1c(F)cccc1C(=O)N1CCC([C@@H]2CC[C@H](C(N)=O)O2)CC1	1775957918	SNTSWCNTRUNTMS-JKSUJKDBSA-N	345.374	1.582	30	50	EDEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccncc1	19928029	OMZWRPLTYLEIME-OAHLLOKOSA-N	341.367	1.815	30	50	EDEA	
N#Cc1cc(F)cc(C(=O)N2CCc3nc(C4CC4)nn3CC2)c1	2356167414	YSIGIVAGWPMUFC-UHFFFAOYSA-N	325.347	1.865	30	50	EDEA	
CC(C)[C@@H]1OCC[C@@H]1C/N=C(/O)N1CCO[C@@H](c2nncn2C)C1	328632143	RQKUHGJFHSTUEO-MCIONIFRSA-N	337.424	1.164	30	50	EDEA	
Cc1c(Cl)cnc(N[C@H]2CCN(c3ccn(C)n3)C2=O)c1C#N	376349746	GZPGFMVNFXSIJJ-LBPRGKRZSA-N	330.779	1.866	30	50	EDEA	
N#Cc1ccc(N2CCC(N[C@@H]3CCS(=O)(=O)C3)CC2)c(F)c1	373794943	KUTRRBQUYWYXRS-CQSZACIVSA-N	337.420	1.443	30	50	EDEA	
CO[C@H]1C[C@@H](C(N)=O)N(Cc2cn(C)nc2-c2ccc(C#N)cc2)C1	284511771	IDMODGFZPUUVJR-HOTGVXAUSA-N	339.399	1.033	30	50	EDEA	
N#Cc1ccc(C(=O)N[C@@H]2CCN(Cc3cscn3)C[C@H]2O)cc1	426474125	FWWIQCYGHJUSNX-HZPDHXFCSA-N	342.424	1.380	30	50	EDEA	
Cc1oc(C#N)cc1C(=O)NC[C@@H]1CC(=O)N(C)[C@H]1c1cccnc1	886038210	JCMQOABHAXHVNE-GUYCJALGSA-N	338.367	1.804	30	50	EDEA	
COc1ccc(CN[C@H]2CCCN(c3nccnc3O)C2)cc1C#N	275416175	DISCULSPPBZXGX-HNNXBMFYSA-N	339.399	1.821	30	50	EDEA	
NC(=S)N/N=C(/C[C@@H]1OC(=O)c2ccccc21)c1cccnc1	5739384	MRLVYAHENTZOIG-QIQQCEGHSA-N	326.381	1.921	30	50	EDEA	
N/C(=N/OCC(=O)Nc1cccc2ccccc12)c1nonc1N	13153763	SWIRTPALVKATBH-UHFFFAOYSA-N	326.316	1.081	30	50	EDEA	
CC[C@@H](C(=O)N1C[C@H](CO)Cc2cccc(F)c21)n1cnc(C#N)n1	1875270855	QEDVEBDSPCFNTD-RISCZKNCSA-N	343.362	1.438	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2CN(c3ccc(OC)cc3)C2=O)N=N1	1875333715	JEOPFBZXFWFLKU-OAHLLOKOSA-N	340.383	1.882	30	50	EDEA	
C=C1[C@@H](NC(=O)NC2CCS(=O)(=O)CC2)C[C@H]2C[C@@H]1C2(C)C	2325800124	QWPWOHBOMMBADV-XBFCOCLRSA-N	326.462	1.854	30	50	EDEA	
C=C(C)[C@H](NS(=O)(=O)[C@H]1COC[C@H]1O)c1ccc(F)c(F)c1	2325819964	WOPJZSXVOFJPBV-RDBSUJKOSA-N	333.356	1.261	30	50	EDEA	
O/C(=N/Cc1nnc2n1CCCC2)N1CCC[C@H](Cn2ccnn2)C1	328657156	OLYWRXGDEWWIDE-ZDUSSCGKSA-N	344.423	1.032	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/C[C@@]2(C)CCCS2)CCO1	328616402	BPGFNBYHLQNWKS-SMDDNHRTSA-N	325.438	1.388	30	50	EDEA	
CCOc1ccc(NC(=O)N(CCO)Cc2nccn2C)cc1C#N	96166912	XVZJYHPQAUQTGN-UHFFFAOYSA-N	343.387	1.717	30	50	EDEA	
CC[C@H](CN/C(=N/C)NCc1ncnn1C)Oc1ccccc1F	86746681	ASPSVMPYLYTUFT-GFCCVEGCSA-N	334.399	1.477	30	50	EDEA	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)C(=O)NC1=S	2493648	IFLAPGAMDJDFNO-XYOKQWHBSA-N	332.381	1.517	30	50	EDEA	
C=CCn1cnnc1SCC(=O)Nc1cc2c(cc1C#N)OCO2	4744200	JXMRIATVLVSJIL-UHFFFAOYSA-N	343.368	1.795	30	50	EDEA	
C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CC=C)c1=N	100680133	MZVRVMIDXVIDDI-UHFFFAOYSA-N	335.367	1.230	30	50	EDEA	
C=CCN(CC(=O)NCc1ccccc1F)[C@H]1CCS(=O)(=O)C1	65430978	WJNDFVLGFKEFFC-AWEZNQCLSA-N	340.420	1.117	30	50	EDEA	
C=CCN(C(=O)CCc1c(C)nn(C)c1C)[C@H]1CCS(=O)(=O)C1	65526986	ODRKGTOPPZRPFW-AWEZNQCLSA-N	339.461	1.171	30	50	EDEA	
CN1CN(C(=O)C2CCN(c3ccc(C#N)cc3F)CC2)CC1=O	329114085	SEJJSBFJHYIKPT-UHFFFAOYSA-N	330.363	1.172	30	50	EDEA	
N#C[C@@H]1CN(Cc2nnn(CC(F)(F)F)n2)C[C@H]1c1ccccc1	366496985	KWAJSWVCLWGXOO-OLZOCXBDSA-N	336.321	1.975	30	50	EDEA	
COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)C(F)(F)F	211499115	WNJOFOPKJAWIIN-UHFFFAOYSA-N	346.114	1.890	30	50	EDEA	
C=CCNC(=O)CNC(=O)N[C@@H]1CCCN(c2ccccc2F)C1	181227513	XVFGQGJZPIKGGQ-CYBMUJFWSA-N	334.395	1.396	30	50	EDEA	
C#CCN1C(=O)S/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C1=O	1005889	DBXOLPKJMLCCDY-MDWZMJQESA-N	346.364	1.229	30	50	EDEA	
CN(CCC#N)C(=O)CCN1CC[C@@H](c2ccccc2)[C@@H](CO)C1	367226280	WTCVPNVDDYEIDI-MSOLQXFVSA-N	329.444	1.847	30	50	EDEA	
CO[C@@H]1CN(Cc2ccc(Cl)cc2C#N)C[C@H]1c1cn(C)nn1	886071933	IIBJHFWEARJGCQ-GOEBONIOSA-N	331.807	1.955	30	50	EDEA	
C=C(C)COc1ccccc1C(=O)N1CCN(CC(=O)O)C(=O)[C@@H]1C	55054518	NKDNBOMIXVWOGV-ZDUSSCGKSA-N	346.383	1.399	30	50	EDEA	
CC(C)n1cc([C@@]2(O)CCN(CCOc3ccccc3C#N)C2)nn1	284479812	AJYADAJKOYSBQD-GOSISDBHSA-N	341.415	1.703	30	50	EDEA	
C=CC[C@@]1(C(=O)O)CCCN(C(=O)CCN2CCCN(C)CC2)C1	91586055	DFAGGVAQTSGMCU-GOSISDBHSA-N	337.464	1.284	30	50	EDEA	
N#Cc1ccc(F)c(CN2CCC([C@@H](O)C(=O)NC3CC3)CC2)c1	299749771	LLMVPQQKAPVRDC-QGZVFWFLSA-N	331.391	1.549	30	50	EDEA	
CN(C)CC(=O)Nc1cccc(NC(=O)c2cc(C#N)cn2C)c1	952975412	ZGTKJKUEOAIMFR-UHFFFAOYSA-N	325.372	1.649	30	50	EDEA	
COc1cc(NCC(=O)N[C@@](C)(C#N)C2CC2)cc(OC)c1OC	169982573	CPPKPCOYCCILGD-KRWDZBQOSA-N	333.388	1.933	30	50	EDEA	
Cc1nc2cncc(N3CCN(/C(O)=N/C4CC=CC4)CC3)n2n1	328630154	JCAPXSKSSJAAIH-UHFFFAOYSA-N	327.392	1.187	30	50	EDEA	
C[C@H]1CN(C(=O)NCCNc2ncccc2C#N)CC[C@H]1C(=O)O	861450435	VQMODYNLPRIDEI-WCQYABFASA-N	331.376	1.117	30	50	EDEA	
C#Cc1cccc(N[C@H](C)C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)c1	1875273692	FXEQWKKCORMANG-AYOQOUSVSA-N	341.455	1.526	30	50	EDEA	
COC(=O)/C=C/CCNC(=O)[C@H]1CCCN1c1ccc(C#N)cc1	1875311532	DLRDTYDFOUJEAK-BAXHPOPBSA-N	327.384	1.763	30	50	EDEA	
N#Cc1ccc(-n2ccc(NC(=O)N3CC[C@@H](C(=O)O)C3)n2)c(F)c1	417759449	DRDNSUOBEWRTES-LLVKDONJSA-N	343.318	1.821	30	50	EDEA	
C=CCNCc1cccc(OC[C@@H](O)CN2CCN(CC)CC2)c1	20512526	RUDAVSPYCJGIEN-SFHVURJKSA-N	333.476	1.339	30	50	EDEA	
CC(C)[C@H](O)CC(=O)N1CCN(Cc2ccc(C#N)cc2)C(=O)C1	372155610	GNLXODBQALXBMZ-MRXNPFEDSA-N	329.400	1.136	30	50	EDEA	
CN1CCCCC[C@H]1C(=O)N1CCN(c2ccc(C#N)cn2)CC1	95380180	MYQUROUHJFPBAX-INIZCTEOSA-N	327.432	1.476	30	50	EDEA	
CC(C)[C@@H]1CN(C(=O)c2ccc(C#N)nc2)C[C@H]1NC(=O)N(C)C	91848822	XYGIIMYCIIDRMC-LSDHHAIUSA-N	329.404	1.321	30	50	EDEA	
CCOCCCN/C(N)=N/CCNC(=O)c1ccc(Cl)cc1	303779608	KRTMNBPZMPLCQF-UHFFFAOYSA-N	326.828	1.401	30	50	EDEA	
Cc1ccccc1C/C(N)=N/O[C@H]1CCCN(c2ccn(C)n2)C1=O	170655302	DVSRVFAYYNLOHD-HNNXBMFYSA-N	341.415	1.755	30	50	EDEA	
C=CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1	5005760	ZTHKAKYDHCPOHZ-SEYXRHQNSA-N	341.370	1.401	30	50	EDEA	
C=CCCC(=O)NCCn1cc(C(=O)NCc2ccc(C)cc2)nn1	12191252	DBBVNFXFBKRKLU-UHFFFAOYSA-N	341.415	1.599	30	50	EDEA	
C=CCN1C(=O)/C(=C\c2ccc(OCC)c(OC)c2)C(=O)NC1=S	15722803	KCCMTCCVNSRBFR-XFXZXTDPSA-N	346.408	1.907	30	50	EDEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cccc(OC)c1	16527325	BIUXZEVTMVMYQA-WNMQOVRZSA-N	343.379	1.951	30	50	EDEA	
N#Cc1c(N)sc2c1CCN(S(=O)(=O)N1CCCCC1)C2	1775993979	YMOWEILRCPNWCZ-UHFFFAOYSA-N	326.447	1.291	30	50	EDEA	
C=CCN1CC[C@]2(CCC1=O)CN(c1cc(C#N)ccn1)CCN2C	107403430	WVSFDBWUFXMBQC-LJQANCHMSA-N	339.443	1.642	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)N2[C@H](C(N)=O)C[C@H]3CCCC[C@@H]32)c1	230154740	FPHUUGNMQRMHOO-SNPRPXQTSA-N	333.413	1.365	30	50	EDEA	
O=[S@+]1(O)C[C@H]2NC(=S)N(c3ccc(Br)cc3)[C@@H]2C1	334158215	YODNIQJOXXTIFX-NXEZZACHSA-P	348.267	1.867	30	50	EDEA	
C=CCN1CCC[C@H]1C(=O)N1CCCN(Cc2cccnc2)CC1	1506400741	XMOWSBDYGBUYQV-SFHVURJKSA-N	328.460	1.766	30	50	EDEA	
C=CCNC(=O)c1sc2ncnc(N3CCN(C)CC3)c2c1C	14965413	AOSORGFLICVCLB-UHFFFAOYSA-N	331.445	1.667	30	50	EDEA	
C[C@H](C(=O)N(C)C/C(O)=N/[C@@H]1CCC(O)=N[C@H]1C1CC1)n1cccn1	328927613	XFXNJIVNHFEXPV-KFNAQCHYSA-N	347.419	1.757	30	50	EDEA	
CC(C)[C@@H]1N(C)C[C@]12C[C@@H](O)[C@H](NC(=O)c1ccc(C#N)cc1)C2	926193358	NGEQZKKDKJKVSD-VXNCWWDNSA-N	327.428	1.768	30	50	EDEA	
C=C[C@@H](C)ONC(=O)N1CC(C)(c2nnc(C3CCOCC3)o2)C1	952891969	DHBIUVZBMVUBMX-LLVKDONJSA-N	336.392	1.753	30	50	EDEA	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CO3)CC2)cc1	1875373130	UPDHOJVMMJEZRT-OAHLLOKOSA-N	338.429	1.042	30	50	EDEA	
C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ccc(N2CCCC2)c(C#N)c1	888092923	OKKSRFMQGIQRIL-SWLSCSKDSA-N	326.400	1.555	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)N1CCC2(CC1)CN(C)C(=O)O2	2325818055	WJGYHJSSJVVLIZ-UHFFFAOYSA-N	349.412	1.472	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCCN(C[C@H]3CCCO3)CC2)cc1	247653985	OJEVDCPRVGCJTC-MRXNPFEDSA-N	349.456	1.434	30	50	EDEA	
C=CCc1cc([N+](=O)[O-])ccc1OCC1(O)CCS(=O)(=O)CC1	253417201	FBJWPMPNTREXAY-UHFFFAOYSA-N	341.385	1.642	30	50	EDEA	
COC[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2C)CC(C)(C)O1	285281146	ZPJPBOCEADQJJO-CQSZACIVSA-N	338.429	1.681	30	50	EDEA	
N#Cc1nccnc1NCCN1CCN(c2ccc(F)cc2)CC1	239654474	BNXDGHVICDQVPT-UHFFFAOYSA-N	326.379	1.721	30	50	EDEA	
N#Cc1cccc(CS(=O)(=O)N2CC[C@H](Oc3cccnc3)C2)c1	132689361	ALZAQKXLYZUAKE-KRWDZBQOSA-N	343.408	1.936	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NC[C@@H](O)c2cccc(O)c2)o1	952862284	OEVOHTFXUZCDHL-OAHLLOKOSA-N	329.352	1.571	30	50	EDEA	
CC1(C)OB(c2ccc(OC[C@H](O)CN3CCCC3)cc2)OC1(C)C	169936574	IZKOHVNXPYGTPP-MRXNPFEDSA-N	347.264	1.821	30	50	EDEA	
N#Cc1ncccc1N1CCC[C@](O)(Cc2nc(C3CC3)no2)C1	818146166	PFQGFZGROPCHSL-KRWDZBQOSA-N	325.372	1.788	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(Cc2ccc(F)c(C#N)c2)C1	888077425	APDNEEYRDGERPH-KRWDZBQOSA-N	329.379	1.395	30	50	EDEA	
C#CCCC1(CCC(=O)N(CCC(=O)OC)C2CCOCC2)N=N1	2325892350	KKLYXIPKSQFSFO-UHFFFAOYSA-N	335.404	1.913	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cc(C(=O)O)c3n2CCOC3)N=N1	2325900774	ITODILCLPVWXSD-UHFFFAOYSA-N	330.344	1.412	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H](CCc2ccncc2)C(=O)O)N=N1	2325900975	PHWNCJASBMKVQL-AWEZNQCLSA-N	328.372	1.939	30	50	EDEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)C(=O)[C@@]12C	100016123	CUCUKLJLRRAKFN-VOJFVSQTSA-N	344.319	1.500	30	50	EDEA	biogenic,in-vivo
Cn1cc(CN2CC[C@@H](n3cncn3)C2)c(-c2ccc(C#N)cc2)n1	375317569	IAICONCCCUUHTH-QGZVFWFLSA-N	333.399	1.997	30	50	EDEA	
CN(CC1(O)CCOCC1)C(=O)[C@@]1(C#N)CCc2ccccc2C1	368731746	FMYRYYFZJBBBKH-SFHVURJKSA-N	328.412	1.685	30	50	EDEA	
CNC(=O)c1ccc(CS(=O)(=O)N2CCCC(C)(C)[C@@H]2C#N)cc1	296309952	PSNVBLPRTWFMJC-HNNXBMFYSA-N	349.456	1.890	30	50	EDEA	
Cc1cccnc1CN1CCN(C(=O)C2(C#N)CCOCC2)CC1	299793078	IOBOONYBWURNIO-UHFFFAOYSA-N	328.416	1.355	30	50	EDEA	
OCC#Cc1csc(CN2CCCN(c3ncccn3)CC2)c1	828644666	VKEBVTLWFOLQKQ-UHFFFAOYSA-N	328.441	1.594	30	50	EDEA	
C=CCN1C[C@@H](C(=O)Nc2c(C)c(C)cc3nc(O)[nH]c23)CC1=O	952961044	BIFXBTLNYHTFHY-NSHDSACASA-N	328.372	1.858	30	50	EDEA	
CN(Cc1cc(F)c(F)c(F)c1)c1c(C#N)c(=O)n(C)c(=O)n1C	272011186	MXOLYVOKGNGRJC-UHFFFAOYSA-N	338.289	1.009	30	50	EDEA	
CC1(C)OB(c2ccc(C(=O)NC3CCOCC3)cc2)OC1(C)C	169975006	AAMXFCZFHXOARW-UHFFFAOYSA-N	331.221	1.895	30	50	EDEA	in-vitro
CN(C)c1ncccc1O[C@H]1CCN(C(=O)c2cc(C#N)c[nH]2)C1	275596838	KOJCXOKKLQCDFD-ZDUSSCGKSA-N	325.372	1.641	30	50	EDEA	
CCOc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccccc32)cc1	5686502	IWSMWRAAUAIJRP-UHFFFAOYSA-N	345.380	1.720	30	50	EDEA	
Cc1cncc(N=C(O)N2CCO[C@H](c3ccnc(N(C)C)n3)C2)c1	328622226	IHGHCXDTJPTYIZ-HNNXBMFYSA-N	342.403	1.865	30	50	EDEA	
C=C(Cl)C[C@H](NS(=O)(=O)c1ccc(OC)c(C)c1)C(=O)O	863421647	ULYAZDPZRWKVEF-NSHDSACASA-N	333.793	1.878	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC[C@](O)(c3cn(C(C)C)nn3)C2)N=N1	888096403	UCSUDZLXIHDMML-MRXNPFEDSA-N	344.419	1.635	30	50	EDEA	
C[C@@H](C#N)CN(c1ncnc2c1ncn2C[C@]1(O)CCOC1)C1CC1	888097957	VILNRCHYKBTNMQ-YVEFUNNKSA-N	342.403	1.106	30	50	EDEA	
C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(O)c(OC)c1	4786634	KGABGESSXXEQNK-CQSZACIVSA-N	343.343	1.405	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2CCCCN2C(=O)[C@H]2CCCO2)N=N1	2325891210	YHAPMZWHAUDIIW-HUUCEWRRSA-N	346.431	1.628	30	50	EDEA	
O/C(=N/C[C@@H]1C[C@H](F)CN1Cc1nccs1)[C@]1(O)CCSC1	328640724	QCIHVVYSSYYSIL-MJVIPROJSA-N	345.465	1.880	30	50	EDEA	
O/C(=N/Cc1nnc2n1CCCC2)N1CCC[C@@H](Cn2ccnn2)C1	328657155	OLYWRXGDEWWIDE-CYBMUJFWSA-N	344.423	1.032	30	50	EDEA	
N#Cc1c(F)cccc1OC[C@@H](O)CN1C(=O)c2ccccc2C1=O	179075815	LBQMMFCFQYNBND-NSHDSACASA-N	340.310	1.733	30	50	EDEA	
Cc1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)NC2CCOCC2)on1	328627426	GCSLCAWYPHDLRV-JSGCOSHPSA-N	340.399	1.578	30	50	EDEA	
CC[C@H](COC)N/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1cc(C)no1	328642569	RCTYZMOATKMEBK-MJBXVCDLSA-N	342.415	1.824	30	50	EDEA	
CN(C)[C@@H]1C[C@H](C(=O)NCCCC#N)CN(C(=O)OC(C)(C)C)C1	1775998666	GMULOKGGZNBLBJ-UONOGXRCSA-N	338.452	1.594	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cccnc2N2CCOCC2)N=N1	2325886684	FCMALPUFOSTWSJ-UHFFFAOYSA-N	327.388	1.614	30	50	EDEA	
C#CCOc1ccccc1NC(=O)N1CCOC[C@@H]1c1nc[nH]n1	225479480	ZTESCOPIAYMHBY-CYBMUJFWSA-N	327.344	1.422	30	50	EDEA	
Cc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2c[nH]c(C#N)c2)cs1	351556968	PEUQACDMHFNUAN-WFASDCNBSA-N	347.419	1.994	30	50	EDEA	
Nc1nccnc1/C(O)=N/C[C@@H]1CCc2nc(C(F)(F)F)cn2C1	328630862	QIDUWBGYFGREHW-QMMMGPOBSA-N	340.309	1.841	30	50	EDEA	
COc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@@]23C#N)c(OC)c1	1425669	BILQSVHAMRILFW-KBMXLJTQSA-N	342.355	1.138	30	50	EDEA	
C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(C[C@@H](C#N)CCC#N)CC2)C1	229605701	QWAZDGGAKLCXON-KZNAEPCWSA-N	345.491	1.742	30	50	EDEA	
CN1CCN(C[C@@H]2CCCN(C(=O)c3ccccc3C#N)C2)CC1	219308006	RFDAJAAFGITLQL-INIZCTEOSA-N	326.444	1.658	30	50	EDEA	
C/N=C(/NC[C@@H]1C[C@H]2CC[C@H]1O2)N1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1	253428609	MOGPMLATGWCTPH-PVWHLQNVSA-N	332.492	1.545	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)C(=O)c1c[nH]c(C#N)c1	358681593	ONKUJAYKLQGTAS-ZFWWWQNUSA-N	344.394	1.304	30	50	EDEA	
C=C(C)COc1ccccc1NC(=O)NCCS(=O)(=O)N(C)C	299778654	PJVIRVNLGPEFCH-UHFFFAOYSA-N	341.433	1.654	30	50	EDEA	
C=CCNS(=O)(=O)c1ccc(C(=O)NCc2cccnc2)cc1	12343817	KDKUXMNDDIJLTA-UHFFFAOYSA-N	331.397	1.476	30	50	EDEA	
COC(C)(C)C/N=C(/O)N[C@@H](c1nc(C)no1)C1CCOCC1	328643852	YZVSVZGWJSPEEP-GFCCVEGCSA-N	326.397	1.774	30	50	EDEA	
COCCN(C)c1ccc(CN2CCN(C3CC3)[C@H](C#N)C2)cn1	364746959	VZUZHZQMHRIMKQ-QGZVFWFLSA-N	329.448	1.336	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2nn3c(c2C(=O)O)CCCC3)N=N1	2325886938	OVJYOFHCNXVBIV-UHFFFAOYSA-N	343.387	1.890	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc(=O)n(Cc3ccccc3)n2)N=N1	2325891103	QREWSXPZGXNWBL-UHFFFAOYSA-N	349.394	1.987	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2cccnc2)N=N1	2325891429	GDXOVBAIUBEBBF-CVEARBPZSA-N	325.416	1.809	30	50	EDEA	
C=CCN1C(=S)N(c2ccc(OC)cc2)[C@H]2CS(=O)(=O)C[C@@H]21	1120846	KPDKWMCLHQGVSX-KBPBESRZSA-N	338.454	1.454	30	50	EDEA	
C#CCN(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1	225394330	XVWARTVQDFISKH-JTQLQIEISA-N	332.219	1.664	30	50	EDEA	
CCS(=O)(=O)N1CCC(C(=O)NC2(C#N)CCCCC2)CC1	122164129	MPHVCLNDPSHPET-UHFFFAOYSA-N	327.450	1.391	30	50	EDEA	
Cc1ccccc1CC/N=C(/O)CN1CC[C@](C)(NCC(=O)O)C1	328607723	WUFMAMHXIIPDIV-SFHVURJKSA-N	333.432	1.633	30	50	EDEA	
COc1cc(CNC(=O)N2CCn3nc(C#N)cc3C2)cc(OC)c1	426410425	DPFSKUFXNANLAQ-UHFFFAOYSA-N	341.371	1.497	30	50	EDEA	
COCC[C@H](C)NC(=O)Nc1ccc(S(=O)(=O)[C@@H](C)C#N)cc1	170616937	BFTRRBWASIQYNP-RYUDHWBXSA-N	339.417	1.919	30	50	EDEA	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5	5426609	HMWHERQFMBEHNG-AQQQZIQISA-N	329.396	1.093	30	50	EDEA	in-vitro
N#C[C@H]1CN(C(=O)NCC(F)(F)F)C[C@]12C(=O)Nc1ccccc12	378260120	FWOTWYSPOAVBFD-XPTSAGLGSA-N	338.289	1.604	30	50	EDEA	
C#CC1(O)CCN(C(=O)NC2CCN(c3ccccc3)CC2)CC1	952878967	KZVGYVLURFYQKH-UHFFFAOYSA-N	327.428	1.825	30	50	EDEA	
N#Cc1cc(C(=O)N2CCC([C@@H]3CC[C@H](C(N)=O)O3)CC2)ccc1F	952889905	OQSSTLZFWFULTB-JKSUJKDBSA-N	345.374	1.582	30	50	EDEA	
O=C1c2ccccc2C(=O)N1CC#CCN1C(=O)c2ccccc2C1=O	1661186	QWUGUVOMIVVVPH-UHFFFAOYSA-N	344.326	1.582	30	50	EDEA	
N#C[C@H]1COCCN1C(=O)[C@H]1CCCN(C(=O)NC2CCCC2)C1	253431154	OHYYFJLENZJBAF-ZFWWWQNUSA-N	334.420	1.102	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/CCc2cccc(F)c2)CCO1	328620396	GYTGMFUIMJIMAE-AWEZNQCLSA-N	333.367	1.484	30	50	EDEA	
CS(=O)(=O)N(C1CCC1)[C@@H]1CCCN(c2nccnc2C#N)CC1	328640847	QGMSEPJAADDTIV-CQSZACIVSA-N	349.460	1.521	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCCc2nc(O)c(C(N)=O)cc21	240668138	HMNLEAWUPWKUFB-RIEGTJTDSA-N	345.399	1.361	30	50	EDEA	
COCCNC(=O)c1cccc(NC(=O)c2cc(C#N)cn2C)c1C	824424432	XQMFXDRWUOEANT-UHFFFAOYSA-N	340.383	1.834	30	50	EDEA	
C[C@H](C(=O)N(C)CCC#N)N1CCN(C(=O)C2CCCCC2)CC1	127341865	GVBCKKQNRWFCCX-OAHLLOKOSA-N	334.464	1.471	30	50	EDEA	
COc1nccc(N2CC[C@H](N3CCCCCC3)[C@@H](O)C2)c1C#N	247835712	JCKZYXDHCUNJLD-IRXDYDNUSA-N	330.432	1.777	30	50	EDEA	
CC[C@@H]1C(=O)N=C(SCC(=O)Nc2ccccc2C#N)NC1=O	69522	JRNNONZMEASXRK-UHFFFAOYSA-N	330.369	1.269	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCc3nc(O)c(C(N)=O)cc3C2)N=N1	2325886295	FQMHSYGITMEIGM-UHFFFAOYSA-N	341.371	1.127	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2)N=N1	2325890988	KLGIXPZZMVOJIA-UKRRQHHQSA-N	342.403	1.021	30	50	EDEA	
COCCN1CC[C@H](/N=C(/O)N2CCC[C@H](c3cc(C)[nH]n3)C2)C1	328586334	ZXECZIOBWMRQNV-GJZGRUSLSA-N	335.452	1.532	30	50	EDEA	
N#Cc1cc(Cl)ccc1CN1CCC[C@@](O)(Cn2ccnn2)C1	284495987	GVORXDKLDKLIGN-INIZCTEOSA-N	331.807	1.830	30	50	EDEA	
CC(C)NC(=O)Nc1cccc(C(=O)N2CCC(N)(C#N)CC2)c1	230461778	KSDDUCGJHTYRCR-UHFFFAOYSA-N	329.404	1.674	30	50	EDEA	
CC(C)Oc1ccc(Br)cc1C=Nn1nnnc1N	250592030	UDQYHPBOYUNOBT-UHFFFAOYSA-N	325.170	1.687	30	50	EDEA	
O=C(NCCOCCOCCO)OC[C@H]1[C@H]2CCC#CCC[C@H]21	169724521	PEXDOIHAKXYTET-MUJYYYPQSA-N	325.405	1.178	30	50	EDEA	
C[C@@H]1CCc2c(sc(NC(=O)CSc3nnnn3C)c2C#N)C1	6643490	ZNEWHPVUVNPNST-MRVPVSSYSA-N	348.457	1.999	30	50	EDEA	
C=CCN(CC#Cc1ccccc1)C(=O)[C@@H]1CCCN(CC(N)=O)C1	55168887	JATPFGAGFWKBGC-GOSISDBHSA-N	339.439	1.250	30	50	EDEA	
N#Cc1c(N2CCCN(C(=O)[C@H]3CCCO3)CC2)nc2ccccn12	373297393	XCUNBVKTKYXACK-OAHLLOKOSA-N	339.399	1.424	30	50	EDEA	
N#Cc1ccc(CN2CCC(N3CCC[C@H]3C(N)=O)CC2)c(F)c1	159377127	KZCVSVXKZXKWKN-KRWDZBQOSA-N	330.407	1.611	30	50	EDEA	
Cc1nscc1C(=O)NS(=O)(=O)c1cccc(F)c1C#N	159946855	IXURROKDYIYVCA-UHFFFAOYSA-N	325.346	1.581	30	50	EDEA	
C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1CCCN1CCOCC1	170596433	JQFDQCHTIPBPEU-GOSISDBHSA-N	342.487	1.787	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@H]2CCN(Cc3ccc(F)cc3)C2=O)c1	191472778	VDEQPBPXGSCTTQ-AWEZNQCLSA-N	326.331	1.556	30	50	EDEA	
CNC(=O)c1cccc(CNC(=O)c2ccc(C#CC(C)(C)O)o2)c1	1506420371	APAGTMOWPACNRN-UHFFFAOYSA-N	340.379	1.692	30	50	EDEA	
COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)c1	19882043	BXYBRGVFQHVQQF-MRXNPFEDSA-N	348.399	1.550	30	50	EDEA	
CC[C@H](COC)/N=C(/O)N[C@H](c1nc(C)no1)C1CCOCC1	328615821	BAZPDSUYJPRDCV-OLZOCXBDSA-N	326.397	1.774	30	50	EDEA	
C=CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1	253426602	KCSSBMDHRROJCA-CQSZACIVSA-N	343.493	1.510	30	50	EDEA	
Cn1ncc2c1CC[C@@H](C(=O)N1CC(Oc3cccc(C#N)c3)C1)C2	2325813541	WVLVGNKVNQHMGU-CQSZACIVSA-N	336.395	1.686	30	50	EDEA	
C=CCN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(CC)c(=O)n1C	10329538	JLURNXNBMSJNJK-UHFFFAOYSA-N	344.419	1.325	30	50	EDEA	
COc1ccccc1N1C[C@H](C(=O)Nc2ccc(C#N)cn2)CC1=O	110288971	QYNZBSDFWBNCIG-CYBMUJFWSA-N	336.351	1.953	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NCCn2nnc3ccccc32)o1	65373757	HZQNFHGPHZZGCJ-UHFFFAOYSA-N	338.367	1.577	30	50	EDEA	
Cc1cc(C#N)nc(N2CCC(CNC(=O)c3cnn(C)c3)CC2)n1	280933409	HQFZEUUEBMQEQQ-UHFFFAOYSA-N	339.403	1.037	30	50	EDEA	
C=CCNC(=O)[C@H](C)N(C)C[C@H](c1cccs1)N1CCOCC1	230084533	RZYVVHCELDNOBM-LSDHHAIUSA-N	337.489	1.744	30	50	EDEA	
N#Cc1ncn(CC(=O)N2CCC(OCc3ccccc3)CC2)c1C#N	253427853	DSIWPHBBQWXFRW-UHFFFAOYSA-N	349.394	1.834	30	50	EDEA	
Cc1cc(/C(O)=N/[C@@H]2CCCN(c3nccn(C)c3=O)C2)cc(O)n1	328641153	QJWXEYIZSNMJAL-CYBMUJFWSA-N	343.387	1.163	30	50	EDEA	
CCN1CCCC[C@@H]1C/N=C(/O)N1CCC[C@@H](S(C)(=O)=O)CC1	328726077	ULZIIQJOCYDQQM-HUUCEWRRSA-N	345.509	1.674	30	50	EDEA	
N#CC1(C(=O)NCc2nnc3n2C[C@@H](C(F)(F)F)CC3)CCC1	371246907	IKQQRLYEOFROTO-VIFPVBQESA-N	327.310	1.713	30	50	EDEA	
COc1ccc(Br)c(CS(=O)(=O)N(C)CC#N)c1	241277611	LHOXYSLNGFGARD-UHFFFAOYSA-N	333.207	1.743	30	50	EDEA	
N#Cc1c(NC(=O)COC2C(=O)CCC2=O)sc2c1CCCC2	334161418	ZJMXDNVWDIXIJM-UHFFFAOYSA-N	332.381	1.754	30	50	EDEA	
Cc1ncncc1C(=O)NCC1CCN(c2ccc(C#N)cn2)CC1	826785484	ZWFUIPQRNDYZIK-UHFFFAOYSA-N	336.399	1.698	30	50	EDEA	
C=CCN(Cc1ccc(OC)cc1)S(=O)(=O)N1CCN(C)CC1	1661525094	OHKCVZHHXGEDHR-UHFFFAOYSA-N	339.461	1.175	30	50	EDEA	
C=CCN1C(=O)/C(=C\c2cnn(-c3ccccc3)c2)C(=O)NC1=S	4471008	YLFZOGVGAXHAPV-ZROIWOOFSA-N	338.392	1.685	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2CS(=O)(=O)c3ccccc3O2)N=N1	2325891193	XEBFKDNQKDLWHE-CYBMUJFWSA-N	347.396	1.303	30	50	EDEA	
C#CCCC1(CCC(=O)NCC(=O)N(C)CCc2ccccn2)N=N1	2325892319	IZHYYTXIRIJNNO-UHFFFAOYSA-N	341.415	1.554	30	50	EDEA	
C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1cc(C)ccn1	202450	QIGSWMQSUDURDZ-UHFFFAOYSA-N	331.401	1.446	30	50	EDEA	
C[C@@](C#N)(NC(=O)CN1CC[C@@H](CNc2ccccn2)C1)C1CC1	249901400	TYNXFJNTPHRDEP-KSSFIOAISA-N	327.432	1.624	30	50	EDEA	
Cn1cnc2c(c1=O)CCN(/C(O)=N/[C@H]1COc3ccccc31)C2	328627168	MNEQWJPHIIGQSC-AWEZNQCLSA-N	326.356	1.186	30	50	EDEA	
C[C@H](CC1CC1)/N=C(/O)N1CCN(c2cncc3ncnn23)CC1	328642067	QUSSBFFNVVMPJF-GFCCVEGCSA-N	329.408	1.349	30	50	EDEA	
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)CN2CCCC2)cc1	219790455	XAIVNNAQRZZHIQ-IAGOWNOFSA-N	329.400	1.307	30	50	EDEA	
CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(CCOc2cccc(C#N)c2)C1	284740043	UPVNPUPWJYTSOU-ROUUACIJSA-N	343.427	1.649	30	50	EDEA	
COC1(OC)CCOC[C@H]1NC1CCN(c2ccc(C#N)cc2)CC1	685943522	UBXCHFVAGWUTIE-GOSISDBHSA-N	345.443	1.895	30	50	EDEA	
C=CCN1C[C@H]2CN(Cc3cc(C(C)=O)cn3C)C[C@@]2(C(=O)O)C1	1565527028	JPKARKRKPRMGAT-YJBOKZPZSA-N	331.416	1.232	30	50	EDEA	
Cn1cc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2=O)cn1	271016890	YPIDXBIQBHJMCD-UHFFFAOYSA-N	336.399	1.419	30	50	EDEA	
C/C(=N\Nc1ncnc2c1c(Br)nn2C)c1cn[nH]c1	1875262448	CLSVSJYGDJXWOB-UBKPWBPPSA-N	335.169	1.685	30	50	EDEA	
N#Cc1ccc([C@@H]2CN(CC(=O)NCc3ccccn3)CCO2)cc1	933628588	OGNOJNWAHCAACF-SFHVURJKSA-N	336.395	1.643	30	50	EDEA	
C[C@]1(O)CC2(CCN(C(=O)c3cccc(C#N)c3)CC2)OC[C@@H]1O	2356154396	ULIZDTSFLSOAHX-RDJZCZTQSA-N	330.384	1.065	30	50	EDEA	
C=CCn1cc(CNC[C@H]2CCN(c3cnn(C)c(=O)c3)C2)c(C)n1	55119519	RVKMVUJNXMEKEI-OAHLLOKOSA-N	342.447	1.087	30	50	EDEA	
CCCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	170006485	URPCRQBRTIKFHJ-UHFFFAOYSA-N	325.239	1.674	30	50	EDEA	
C=CCn1nc(C(=O)O)c2c1CC[C@@H](N(C)Cc1snnc1C)C2	67673025	DGDCJRKARJBRJT-LLVKDONJSA-N	347.444	1.917	30	50	EDEA	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@@H]1C[C@H]1c1cccnc1	328587937	KZKUJLHLFNUHFB-VNQPRFMTSA-N	348.410	1.584	30	50	EDEA	
C[C@@]1(C2CCN(c3c(C#N)cnc4ccccc34)CC2)NC(=O)NC1=O	374202252	OPGOVFRHRSGECB-IBGZPJMESA-N	349.394	1.921	30	50	EDEA	
CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc(C#CC(C)(C)O)cc1)C2	91893703	RJOINUUKWGICCN-FUHWJXTLSA-N	326.440	1.975	30	50	EDEA	
C=CCN1C[C@H](C(=O)N(C)Cc2nnc(-c3ccccc3)o2)CC1=O	820474853	MQEHFUGMGOMQCM-CQSZACIVSA-N	340.383	1.730	30	50	EDEA	
O=C1c2ccccc2C(=O)N1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	225508	AUMASBXFADFACX-REZTVBANSA-N	339.263	1.954	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)NC2CCCCC2)o1	1506411620	RVBQLFHKXRBKOP-UHFFFAOYSA-N	346.427	1.971	30	50	EDEA	
CCc1nc(SCC(=O)Nc2ccc(OC)cc2)[nH]c(=O)c1C#N	5238926	LCRNVVVDCRCANF-UHFFFAOYSA-N	344.396	1.943	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N[C@H]2CCN(c3ncccc3F)C2)o1	368624833	PCEWSVAWUMQETD-JTQLQIEISA-N	336.348	1.243	30	50	EDEA	
C=CCNC(=S)N/N=C1\C(=O)Nc2ccc(Br)cc21	13401269	QUJVLFMGSZVEJL-UHFFFAOYSA-N	339.218	1.755	30	50	EDEA	
CCC[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1Nc1ncccc1C#N	91746927	BEJMOEMVARICFC-GJZGRUSLSA-N	336.461	1.510	30	50	EDEA	
CN(C)C(=O)[C@H]1CCCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1	1414030382	BWINUBDPUCINIJ-ZDUSSCGKSA-N	348.834	1.950	30	50	EDEA	
CN(c1cccc(C#N)c1)[C@@H]1CCN(S(=O)(=O)c2ccnn2C)C1	874435445	SQMMLZXOTHERTL-OAHLLOKOSA-N	345.428	1.191	30	50	EDEA	
Cc1noc([C@@H]2CCN(/C(O)=N/C[C@H]3CCCn4ccnc43)C2)n1	328972882	BXSUARINUXLYPX-CHWSQXEVSA-N	330.392	1.855	30	50	EDEA	
CCn1cnnc1[C@H]1CN(Cc2cnc3ccc(C#N)cn23)CCO1	328653907	XBOQVYYNIFEPQX-OAHLLOKOSA-N	337.387	1.391	30	50	EDEA	
N#Cc1cnn(C(=O)[C@@H]2CCN(c3cc(F)cc(F)c3)C2=O)c1N	155957869	PYTZLUUVVSVZSN-GFCCVEGCSA-N	331.282	1.308	30	50	EDEA	
Cc1cc(N2CCn3nc([C@H](O)CN(C)C)cc3C2)nc(C)c1C#N	230580044	GUAHQZMWVLBSHN-QGZVFWFLSA-N	340.431	1.382	30	50	EDEA	
NC(=S)C(=NNc1cccc(Cl)c1)C(=O)N1CCOCC1	254734706	UGFOMOMXNGTRFN-UHFFFAOYSA-N	326.809	1.253	30	50	EDEA	
CCN1CCO[C@H](CN2CCN(c3ccc(C#N)cc3F)CC2)C1	363496950	ULHHSSAVGQHGIL-INIZCTEOSA-N	332.423	1.540	30	50	EDEA	
Cc1c([C@H]2[C@H](CNCc3ccc(C#N)o3)CC(=O)N2C)cnn1C	328619968	GOSAVTFIUZHEHQ-YVEFUNNKSA-N	327.388	1.502	30	50	EDEA	
CO[C@H]1C[C@H](c2nc(C)no2)N(C(=O)c2cccc(F)c2C#N)C1	365097823	GFKZJICGWBMBIF-IINYFYTJSA-N	330.319	1.991	30	50	EDEA	
C[C@H](C(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1)n1cncn1	376419132	DPIFRQUVQXCFFP-GFCCVEGCSA-N	343.362	1.920	30	50	EDEA	
C#Cc1cc(F)c(NC(=O)C(=O)N2CCC[C@]23CCOC3)c(F)c1	375392578	XCJTYUSBNARZOS-QGZVFWFLSA-N	334.322	1.666	30	50	EDEA	
C=CCN1C[C@]2(C(=O)O)CN(c3cc(C)nc(CCC)n3)C[C@@H]2C1=O	216213134	DKHGZQYQZWXTJZ-ACJLOTCBSA-N	344.415	1.273	30	50	EDEA	
C=CC[C@H](C(=O)N[C@@H](Cn1cncn1)C(=O)OC)c1ccccc1	1120547880	PAIHELKDCJUDSB-GJZGRUSLSA-N	328.372	1.296	30	50	EDEA	
Cc1cc(C(=O)N[C@H]2CCC[C@H]2Oc2cnn(C)c2)ncc1C#N	888094999	JDRUKGILOGKXIA-GOEBONIOSA-N	325.372	1.725	30	50	EDEA	
C=CCN(CC(=O)O)S(=O)(=O)N1CCC(c2ccccc2)CC1	2325772367	HEQWZJNFYFXHAG-UHFFFAOYSA-N	338.429	1.683	30	50	EDEA	
C#CC[C@H]1NC(=O)N(C[C@@H](O)COc2ccc(C(C)(C)C)cc2)C1=O	225437660	CECSTOWFJBUUTO-GDBMZVCRSA-N	344.411	1.668	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)N2[C@H](C(N)=O)C[C@H]3CCCC[C@H]32)c1	247706627	FPHUUGNMQRMHOO-YUELXQCFSA-N	333.413	1.365	30	50	EDEA	
CCN1CCN(/C(O)=N/C[C@@H]2CCCCO2)C[C@@H]1c1nccn1C	328625459	KTWVUZGQIJGMIE-LSDHHAIUSA-N	335.452	1.582	30	50	EDEA	
COC[C@](C)(C#N)/N=C(/O)c1cc(Br)c(C)n(C)c1=O	331227637	YOZWFODKOKMBBG-ZDUSSCGKSA-N	342.193	1.690	30	50	EDEA	
C#CCN(CC#N)C(=O)[C@H]1CCCN(C(=O)c2ccc3[nH]ncc3c2)C1	253431741	UDKOIBCYMGFMDC-HNNXBMFYSA-N	349.394	1.400	30	50	EDEA	
CN(C)C(=O)COC[C@@H]1CN(c2ccc(C#N)cc2F)CC(C)(C)O1	284875550	GDYBQZLHMKJUKM-AWEZNQCLSA-N	349.406	1.786	30	50	EDEA	
C=CC[C@H](C(=O)N1CCN2CCOC[C@@]2(CO)C1)c1ccccc1	1338369045	ODOJJYVEYZATPL-HKUYNNGSSA-N	330.428	1.252	30	50	EDEA	
CN1CCN(Cc2c(F)cccc2B2OC(C)(C)C(C)(C)O2)CC1	169956058	IVRZEOBRDWHVPE-UHFFFAOYSA-N	334.244	1.872	30	50	EDEA	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)c(OC)c1	4535082	WVRIYRRBPMNRIX-BXRZMRDGSA-N	337.357	1.100	30	50	EDEA	
CC#CC(=O)N1CCn2nc(C)c(I)c2C1	1875274616	NKCTZAAETXMERL-UHFFFAOYSA-N	329.141	1.162	30	50	EDEA	
N#Cc1ncc(NC2CC(NC(=O)c3cn(C4CC4)cn3)C2)nc1C#N	1875406522	GOEOENZLBQSCQK-UHFFFAOYSA-N	348.370	1.124	30	50	EDEA	
CC(=O)N1C[C@@H](NC(=O)c2c[nH]c(C#N)c2)CC[C@@H]1C(F)(F)F	886035889	OZLVHESJNHFCRI-CMPLNLGQSA-N	328.294	1.558	30	50	EDEA	
COCc1cc(C)n(CC(=O)NCc2ccccc2)c(=O)c1C#N	4814915	IORNCEPPAFLWJR-UHFFFAOYSA-N	325.368	1.491	30	50	EDEA	
COC(=O)c1n[nH]cc1-c1cc(-c2cn(C)nc2C)nc(N)c1C#N	71405859	ZQQOVAVJHBYCJT-UHFFFAOYSA-N	337.343	1.421	30	50	EDEA	
C[C@H](Oc1ccccc1C#N)C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1	242100124	WEMJRADBZVCGOL-BHYGNILZSA-N	343.427	1.383	30	50	EDEA	
N#Cc1cccnc1N1CCC(n2cnc3cnccc3c2=O)CC1	584885767	BMJZQIDYRCUBFH-UHFFFAOYSA-N	332.367	1.900	30	50	EDEA	
CC1CC(NC(=O)[C@@]23CCOC[C@H]2CN(c2nccnc2C#N)C3)C1	685940653	QSFYRRSDEUUUQQ-MREFMGFSSA-N	341.415	1.106	30	50	EDEA	
CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)NCC2CCC(C#N)CC2)O1	225654124	MENQPDHCGHVEIB-WUCCLRPBSA-N	336.436	1.251	30	50	EDEA	
OC1=N[C@@H]2CN(/C(O)=N/CCc3ccc(F)c(F)c3)CC[C@H]2OC1	328588854	XPYRXXOWWISBIZ-ZIAGYGMSSA-N	339.342	1.851	30	50	EDEA	
N#Cc1ccc(N2CC[C@@H](C(=O)N3CCn4ccnc43)C2)c(F)c1	1875268455	XYEBSGYAPVKCDL-CYBMUJFWSA-N	325.347	1.767	30	50	EDEA	
C#CCCC1(CCC(=O)N=c2ccn(CCCn3ccnc3)[nH]2)N=N1	2325892509	PNYRBJLQOVTEOA-UHFFFAOYSA-N	339.403	1.886	30	50	EDEA	
CN(C)c1ccc(/C=N/Nc2cc(N3CCOCC3)ncn2)cc1	4947112	PNMASRQMEWTCLN-UDWIEESQSA-N	326.404	1.825	30	50	EDEA	
CCc1ccc(C/N=C(/O)N2CCO[C@@H](c3nncn3C)C2)s1	328630044	PKOFCACKMLYUAM-CYBMUJFWSA-N	335.433	1.927	30	50	EDEA	
CN(C)S(=O)(=O)[C@H]1CCCN(Cc2ccc(F)cc2C#N)C1	375659090	FRQDJHSUBJDJPK-HNNXBMFYSA-N	325.409	1.553	30	50	EDEA	
CNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C#N)cc1Cl	183479900	FDHXMDTVKWIVOP-LBPRGKRZSA-N	341.820	1.501	30	50	EDEA	
CCCC[C@H]1C(=O)N(C)CCN1S(=O)(=O)c1ccc(C#N)cc1	77437323	FPCHOVVSSWCKJY-HNNXBMFYSA-N	335.429	1.580	30	50	EDEA	
COc1ncccc1C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1	114309127	OCWUYTHPUFCXMJ-INIZCTEOSA-N	336.395	1.940	30	50	EDEA	
C[C@H]1CC[C@@H](CS(=O)(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1	1875298097	ODYPIUUUDWANAK-LSDHHAIUSA-N	348.472	1.841	30	50	EDEA	
N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3ncccn3)C2)cc1	1875267946	NHGBQQSJLGZDKD-QGZVFWFLSA-N	335.411	1.924	30	50	EDEA	
CN1C(=O)CC[C@H](CNC(=O)C2(C#N)CCC2)[C@H]1c1nccn1C	886085358	MBFCRNFXEPYBAJ-OCCSQVGLSA-N	329.404	1.140	30	50	EDEA	
CN(Cc1cc(O)n2ncc(C#N)c2n1)Cc1nn(C)cc1Cl	2325771960	GCBSHLDZHKZZGR-UHFFFAOYSA-N	331.767	1.325	30	50	EDEA	
C=CCN(c1ccc(C(=O)NCCCOC)cc1)S(C)(=O)=O	2866449	VTOLZVUKIZELQI-UHFFFAOYSA-N	326.418	1.405	30	50	EDEA	
CCN1CCN(/C(O)=N/CC[C@@H]2CCCO2)C[C@@H]1c1nccn1C	328642235	YHZZFRKRUKPNKJ-LSDHHAIUSA-N	335.452	1.582	30	50	EDEA	
CC/N=C(/NC[C@H]1C[C@H]2CC[C@H]1O2)N[C@H]1CCCN(CCOC)C1	253426774	OWKUGYPODRNDIQ-YYIAUSFCSA-N	338.496	1.220	30	50	EDEA	
N#Cc1cccnc1N1CCN(C2Cc3ccccc3C2)C[C@H](O)C1	225328528	QCFKRRJRSJNNPA-IBGZPJMESA-N	334.423	1.604	30	50	EDEA	
C=CCn1cc(CN2CC[C@H]3[C@H](CCC(=O)N3CCNC)C2)cn1	1565515923	FICHJGNYUVUEPV-SJORKVTESA-N	331.464	1.101	30	50	EDEA	
COCCN1C[C@@H]2CC[C@H]1CN(S(=O)(=O)c1cccc(C#N)c1)C2	1565526521	JLSSMCMZSOPVQL-HOTGVXAUSA-N	349.456	1.290	30	50	EDEA	
N#Cc1cc(Cl)ccc1N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	269411656	ZFODBDUMIHNUGF-CQSZACIVSA-N	339.848	1.521	30	50	EDEA	
CNC(=O)C[C@@H]1CCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1	1506431537	NYKCHVMLZWWZQK-HNNXBMFYSA-N	328.412	1.407	30	50	EDEA	
Cc1ncc(CN(CCO)Cc2ccc(C#CC(C)(C)O)cc2)[nH]1	1704310844	UROBSKJLXSAGDN-UHFFFAOYSA-N	327.428	1.835	30	50	EDEA	
O=C(c1ccccn1)N1CCCN(Cc2ccc(C#CCO)cc2)CC1	1772819966	YTAGNHGRGRKAOQ-UHFFFAOYSA-N	349.434	1.774	30	50	EDEA	
CN1CCN(Cc2cc(F)ccc2B2OC(C)(C)C(C)(C)O2)CC1	169956081	MWUIDDSJZGGFHS-UHFFFAOYSA-N	334.244	1.872	30	50	EDEA	
CC(C)c1ccc(/C=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1	5285189	KMFPRQDGZLFFJA-FSEGOYHTSA-N	339.486	1.795	30	50	EDEA	
N#CC1CN(S(=O)(=O)N2CCC[C@@H]2c2cc(F)ccc2F)C1	2325783997	RWCUBANKNUVSOV-CQSZACIVSA-N	327.356	1.802	30	50	EDEA	
Cc1nn(C)c(=O)c(C(O)=Nc2cc([C@@H]3CCCOC3)nn2C)c1C	329869321	YQPKNFPDOLTFHS-GFCCVEGCSA-N	345.403	1.661	30	50	EDEA	
N#Cc1nccnc1NCCC(=O)N1CCN(c2ccccc2)CC1	241160571	JYIOFUXFKOSOIC-UHFFFAOYSA-N	336.399	1.499	30	50	EDEA	
C=C(C)CN1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1	95405721	JPSOBTRDTKNTEH-UHFFFAOYSA-N	337.445	1.527	30	50	EDEA	
CN1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CC1	169936732	WBQPFRZNRGTRBN-UHFFFAOYSA-N	337.660	1.786	30	50	EDEA	
COCCn1ccnc1[C@@H]1N(C(=O)c2ccc(C#N)[nH]2)CC1(C)C	952890461	ASKNYYGSJMGUPG-AWEZNQCLSA-N	327.388	1.953	30	50	EDEA	
Cc1c([C@H]2CN(c3c(Cl)cccc3C#N)C[C@@H]2C(N)=O)cnn1C	886080565	YSDBQZSHYZIDQR-KGLIPLIRSA-N	343.818	1.959	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CCO[C@@H]1c1ccnn1C	284980586	KKGSUQIXYRILRS-BBRMVZONSA-N	346.412	1.409	30	50	EDEA	
CCc1ncc(C(=O)N2CCN(Cc3ccccc3C#N)CC2)cn1	95359916	WANKBHSRUYFLIN-UHFFFAOYSA-N	335.411	1.869	30	50	EDEA	
CC(C)(C)OC(=O)N1CCN(/C(N)=N/[C@@H]2C[C@H]3OCCC[C@H]23)CC1	190090574	MYFDFFQTLLIMPN-MGPQQGTHSA-N	338.452	1.421	30	50	EDEA	
N#Cc1cccc(N2CCCN(S(=O)(=O)N3CCCCC3)CC2)n1	1529189485	OHRYRQBDWXCNOC-UHFFFAOYSA-N	349.460	1.196	30	50	EDEA	
Cc1ccc2c(C)nc(N=C3NCN(C[C@H]4CCCO4)CN3)nc2c1	19324506	OHAWIRKFPVGYHM-CQSZACIVSA-N	340.431	1.823	30	50	EDEA	
N#Cc1cc(N[C@H]2CCC(=O)N[C@@H]2[C@@H]2CCCO2)nc(C2CC2)n1	888095094	IKLLLOWRYVEGPP-XEZPLFJOSA-N	327.388	1.464	30	50	EDEA	
CCc1ncc(/C(O)=N/[C@@H]2CCCN(c3nccn(C)c3=O)C2)s1	328632290	LIGQUKAFWWCHBO-LLVKDONJSA-N	347.444	1.773	30	50	EDEA	
N#C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCCF)c2)C1	97360270	NJCOUZZPTSFEJF-LBPRGKRZSA-N	339.392	1.310	30	50	EDEA	
N#Cc1cc2c(nc1NCCc1ccc(S(N)(=O)=O)cc1)CCC2	298707929	LYRHVWHUBSCOCT-UHFFFAOYSA-N	342.424	1.744	30	50	EDEA	
C=C(C)CS(=O)(=O)N1CC(C)(c2nnc(-c3cccnc3)o2)C1	1333659041	TYTNERYYWIRDTE-UHFFFAOYSA-N	334.401	1.611	30	50	EDEA	
N#Cc1ccc(F)c(C(=O)N[C@H]2C[C@@H](Cn3ccnc3)C[C@@H]2O)c1	1857526976	HJIPBCZCLDIKFC-KCXAZCMYSA-N	328.347	1.463	30	50	EDEA	
C[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@H]1CN	252719457	HZPHQXZSRYXQJB-HZMBPMFUSA-N	327.837	1.960	30	50	EDEA	
CC(=O)N1CCO[C@H]2CCN(C(=O)c3ccc(F)c(C#N)c3)C[C@H]21	886034888	CPODNHQAJUEHPL-CVEARBPZSA-N	331.347	1.159	30	50	EDEA	
N#C[C@@H]1CCOC[C@@H]1S(=O)(=O)N1CCC[C@@]12CCCSC2	2325782539	FXUPLGLTWXAYAH-IHRRRGAJSA-N	330.475	1.606	30	50	EDEA	
CN(C)[C@H]1C[C@H](C(=O)N[C@@H]2CCCN(c3ccccc3C#N)C2)C1	2325784796	KAXKZKQDMLBPAE-BRWVUGGUSA-N	326.444	1.983	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@H]([C@@H]2CCOC2)N2CCOCC2)N=N1	2325892474	ONIYOMBQRWYWDV-HZPDHXFCSA-N	348.447	1.196	30	50	EDEA	
O/C(=N/CC1(C2CC2)CC1)N[C@H]1CCCN(c2nccnc2O)C1	328625799	DMDXYMXQXUNRPG-ZDUSSCGKSA-N	331.420	1.845	30	50	EDEA	
O/C(CN(Cc1cncnc1)[C@@H]1CCCNCC1)=N/CC(F)(F)F	328603876	HHSWFSQRQGFQDH-CYBMUJFWSA-N	345.369	1.940	30	50	EDEA	
Cc1cc(C)c(C#N)c(NC[C@@]2(N3CCOCC3)CCCOC2)n1	366273582	SWGCSCPYAGBTJN-SFHVURJKSA-N	330.432	1.863	30	50	EDEA	
Cc1nccn1C[C@H](C)C/N=C(/O)N1CCC[C@@H]1CN1CCOCC1	329819528	XUSLADQCFHBYBO-NVXWUHKLSA-N	349.479	1.538	30	50	EDEA	
CCNS(=O)(=O)c1ccc(CC(=O)N[C@H](C#N)C(C)(C)C)cc1	241862483	SQIVGMQUAZUCBK-CQSZACIVSA-N	337.445	1.582	30	50	EDEA	
CCN(C[C@H](C)C#N)C(=O)CN1CCN(C)C[C@H]1c1ccccc1	242106318	WIRVVYPFMWAPBO-AEFFLSMTSA-N	328.460	1.983	30	50	EDEA	
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2csnc2N)cc1	222647797	YOACDURDDLZDSG-ZIAGYGMSSA-N	344.396	1.563	30	50	EDEA	
N#Cc1csc(C(=O)N[C@@H]2CCCN(c3cccnc3)C2=O)c1	183051560	XPXGRTMQJXQPPF-CYBMUJFWSA-N	326.381	1.940	30	50	EDEA	
Cc1sc(C(N)=O)cc1S(=O)(=O)N(C)c1cc(C#N)ccn1	170609227	DIIDEJBAFKKNDK-UHFFFAOYSA-N	336.398	1.247	30	50	EDEA	
CC1(C)OB(c2cccc(NC(=O)Cn3ccnc3)c2)OC1(C)C	404994917	FWFKODUUYLNWLK-UHFFFAOYSA-N	327.193	1.821	30	50	EDEA	
Cn1nccc1CN1C[C@@H](F)C[C@H]1CNC(=O)c1ccc(C#N)cc1	328627635	GJMVYYBRGYFQGY-RDJZCZTQSA-N	341.390	1.634	30	50	EDEA	
COC(=O)c1cc(C#N)c(N2CCC(CN(C)C)(OC)CC2)nc1C	2356145451	CQIDFTIOQVCGQR-UHFFFAOYSA-N	346.431	1.595	30	50	EDEA	
C[C@H](N[C@@H](C)c1ccc(C#N)cc1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	248278433	ZSADEPXEBQWUAU-XEZPLFJOSA-N	349.456	1.243	30	50	EDEA	
C=CC[C@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)OC)c1ccccc1	1456312706	QILJWIPOVJKEJQ-JKSUJKDBSA-N	327.384	1.970	30	50	EDEA	
N#Cc1c(CN2CCC[C@@H](n3cnc(C(N)=O)n3)C2)cn2ccccc12	370436698	OAQRTPMIXWSHGB-CQSZACIVSA-N	349.398	1.338	30	50	EDEA	
CSc1ccnc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1	1875388347	XUOMBUYMVBSIFU-UHFFFAOYSA-N	340.412	1.428	30	50	EDEA	
N#Cc1ccccc1N1CC(C(=O)N[C@@H]2C[C@@H](O)C23CCOCC3)C1	888095350	WTQOCMVRQQPEEY-IAGOWNOFSA-N	341.411	1.041	30	50	EDEA	
CC1CCN(c2ccc(/C=N/n3nnnc3N)cc2[N+](=O)[O-])CC1	4046053	PXEQUANSDVZCJY-CXUHLZMHSA-N	330.352	1.282	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2)N=N1	2325890986	KLGIXPZZMVOJIA-DZGCQCFKSA-N	342.403	1.021	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N1CCN(c2ncccn2)CC1	281869826	UQGNUGSIGBERNC-GJZGRUSLSA-N	331.420	1.289	30	50	EDEA	
COC(=O)c1cnc(C(=O)Nc2cc(C#N)cn2C(C)(C)C)cn1	355833648	RFDAHKVYADCIAT-UHFFFAOYSA-N	327.344	1.944	30	50	EDEA	
C[C@]1(N/C(O)=N/CC2CCS(=O)(=O)CC2)CCO[C@@H]1C1CC1	328587295	XIFXTKVKIIIMEH-HIFRSBDPSA-N	330.450	1.272	30	50	EDEA	
C=CC[C@]1(CO)CCCN(C(=O)c2ccc(OCC(N)=O)cc2)C1	91665346	PMSLNMRJKMFYHZ-SFHVURJKSA-N	332.400	1.342	30	50	EDEA	
N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)c2ccc(C#N)nc2)cc1	1565512469	KRZAQANFWFKGRB-ROUUACIJSA-N	348.362	1.791	30	50	EDEA	
CC(=O)N1CCC(N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)CC1	1565514204	BGALOSXFBCZJBK-OALUTQOASA-N	343.427	1.695	30	50	EDEA	
N#Cc1ccnc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)c1	170608320	WNYZPEFPHPHUFL-UHFFFAOYSA-N	325.353	1.940	30	50	EDEA	
CC1(C)OB(c2ccc(OCCS(C)(=O)=O)cc2)OC1(C)C	169794710	JTXDKTGHHLUOCW-UHFFFAOYSA-N	326.223	1.409	30	50	EDEA	
C=CC[C@H](C(=O)N[C@H](Cn1cncn1)C(=O)OC)c1ccccc1	1120547882	PAIHELKDCJUDSB-LSDHHAIUSA-N	328.372	1.296	30	50	EDEA	
Cc1sc2nc(CN3CCN(C(=O)[C@H]4CO4)CC3)nc(O)c2c1C	1875373001	RLWRJJLPHWALHI-LLVKDONJSA-N	348.428	1.057	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(CCOc2ccc(C#N)cc2)C1	888077028	DQHOPQUUCAXLKO-GOSISDBHSA-N	341.415	1.135	30	50	EDEA	
C[C@H](C#N)CNS(=O)(=O)[C@H](C)CCN1C(=O)c2ccccc2C1=O	1775989052	AYCXPVDCDCFEGX-VXGBXAGGSA-N	349.412	1.140	30	50	EDEA	
Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@]2(CCc3c[nH]nc32)C1	2356157041	BOWAQQDKXLBPKD-SFHVURJKSA-N	337.383	1.811	30	50	EDEA	
C#CCN(Cc1ccc(N(C)C(C)C)nc1)[C@H]1CCS(=O)(=O)C1	225394229	FEFVRYREUDSCTG-INIZCTEOSA-N	335.473	1.549	30	50	EDEA	
CN1CCCN(CC(=O)N2CCC(C#N)(c3ccccc3)CC2)CC1	65369785	QSXRPKDTEHGVJH-UHFFFAOYSA-N	340.471	1.708	30	50	EDEA	
O=S1(=O)CCC[C@@H](/N=C(/O)N2CCN(c3ccccc3)CC2)C1	329350159	DELIZJIGZOMOFT-CQSZACIVSA-N	337.445	1.300	30	50	EDEA	
CC(=O)N[C@@H]1CC[C@H](C(F)(F)F)N(C(=O)c2cc(C#N)cn2C)C1	330550222	BWUICGWSCLSGEF-DGCLKSJQSA-N	342.321	1.568	30	50	EDEA	
CCn1cc(N=C(O)C2CCN(Cc3nc(N(C)C)no3)CC2)cn1	328586546	BVWYTWRLGJPFLH-UHFFFAOYSA-N	347.423	1.852	30	50	EDEA	
NC(=O)c1noc([C@H]2CCCN2C/C(O)=N/Cc2cccs2)n1	328624234	CHLZWBZGSNWFLE-SNVBAGLBSA-N	335.389	1.524	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1C[C@@H](C#N)[C@H](c2ccccc2)C1	368055893	ATFUIFGBKJDAPA-CABCVRRESA-N	338.392	1.881	30	50	EDEA	
Cc1cc(N2CCC3(CC2)NC(=O)C[C@H]3C(=O)O)nc(C)c1C#N	95372259	BLEIOHJIPFJSCA-ZDUSSCGKSA-N	328.372	1.130	30	50	EDEA	
C[C@@H](OC[C@H]1CCCO1)C(=O)N1CCN(c2ncccc2C#N)CC1	299342412	FHTFGKDLNGMUAL-GDBMZVCRSA-N	344.415	1.186	30	50	EDEA	
C[C@H](NCCNS(=O)(=O)c1cccnc1)c1ccc(C#N)cc1F	170593675	XVFXQROMYBZELN-LBPRGKRZSA-N	348.403	1.721	30	50	EDEA	
Cn1ccnc(N2CCC[C@H](N/C(O)=N/[C@H]3C=CCCC3)C2)c1=O	328641143	QJQPJDWCRHXLCU-KBPBESRZSA-N	331.420	1.361	30	50	EDEA	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CO3)CC2)cc1	1875373129	UPDHOJVMMJEZRT-HNNXBMFYSA-N	338.429	1.042	30	50	EDEA	
C=CCN(CC#Cc1ccccc1)C(=O)CC[C@H]1NC(=O)NC1=O	55244103	KROIKHBVAXTFFJ-OAHLLOKOSA-N	325.368	1.041	30	50	EDEA	
Cc1cnc(N2CCN(Cc3ccc(C#CCO)s3)CC2)nc1N	65407941	FUSNIKPFQUBYCP-UHFFFAOYSA-N	343.456	1.095	30	50	EDEA	
N#Cc1ccc(OC[C@H](O)CS(=O)(=O)c2ccc(F)cc2)cc1	1399255	JKQHTLDUDKABIN-AWEZNQCLSA-N	335.356	1.911	30	50	EDEA	
C[C@@]1(NC(O)=Nc2cnn(CC(F)(F)F)c2)CCS(=O)(=O)C1	331217714	QZBHKJJCJQFNSH-SNVBAGLBSA-N	340.327	1.158	30	50	EDEA	
Cc1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1	218459716	DDYSBWQDECOLAK-UHFFFAOYSA-N	338.371	1.399	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CC[C@](O)(c3cn(C(C)C)nn3)C2)n1	284553730	NULOQPWQZHWHDZ-QGZVFWFLSA-N	326.404	1.840	30	50	EDEA	
C=CC[C@@]1(C(=O)O)CCCN(S(=O)(=O)N2CCC(OC)CC2)C1	91985894	QGYSVBMSINJDTG-OAHLLOKOSA-N	346.449	1.085	30	50	EDEA	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCc2c(cccc2C(=O)O)C1	844791757	BKJCBIRJGDLLRF-NSHDSACASA-N	337.401	1.079	30	50	EDEA	
N#CCc1cccc(C(=O)N[C@H]2CCOC[C@H]2Nc2ccncn2)c1	952889163	XDCNANKDCJMDSF-JKSUJKDBSA-N	337.383	1.542	30	50	EDEA	
C#CCCC1(CCC(=O)NCCOC2CCS(=O)(=O)CC2)N=N1	1875368576	BFBLAXISCNUNGB-UHFFFAOYSA-N	341.433	1.052	30	50	EDEA	
CCN1C(=O)CC[C@H](CNc2cncc(C#N)n2)[C@H]1c1cnn(C)c1	888102983	XZZSFXJTBYVYCH-PXAZEXFGSA-N	339.403	1.493	30	50	EDEA	
C#CCCC1(CCNC(=O)C(=O)c2ccc3c(c2)CCC(=O)N3)N=N1	2325891595	POPDVCVRUKSPKE-UHFFFAOYSA-N	338.367	1.836	30	50	EDEA	
C=CCn1c(=N)c(C(=O)OCC)cc2c(=O)n3cc(C)ccc3nc21	100627433	CLGYTJGIIYMRDL-UHFFFAOYSA-N	338.367	1.800	30	50	EDEA	
N/C(=N/C[C@H]1CCCN(Cc2ccccc2)C1)NC[C@H]1CCCO1	230076287	QXPNEJCLCHMQFR-QZTJIDSGSA-N	330.476	1.982	30	50	EDEA	
Cn1cncc1[C@@H]1C[C@@H](/N=C(/O)c2cnc3[nH]c(O)nc3c2)CCO1	329401577	BLRNUKHINNLXMS-GWCFXTLKSA-N	342.359	1.622	30	50	EDEA	
CCc1noc([C@@]2(O)CCN(c3nc4c(cc3C#N)CCC4)C2)n1	364971603	JOPDXXSXYZOZPR-QGZVFWFLSA-N	325.372	1.485	30	50	EDEA	
CN(C)C(=O)COC[C@@H]1CN(Cc2ccc(C#N)cc2)CC(C)(C)O1	284483900	GSWRUHMKMCDUDF-KRWDZBQOSA-N	345.443	1.642	30	50	EDEA	
CN(C)C[C@@H](O)c1cc2n(n1)CCCN(Cc1ccc(C#N)cc1)C2	220656696	WTBDMSARIBIBIU-LJQANCHMSA-N	339.443	1.756	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O	245226804	LPQHEYAJXPEHFV-SZENKWOZSA-N	327.296	1.441	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC3(CC2)CNC(=O)C3)c1	1506415165	WLZQBXYMPSYPST-UHFFFAOYSA-N	340.423	1.551	30	50	EDEA	
NNC(=S)N/N=C(/C[C@H]1OC(=O)c2ccccc21)c1cccnc1	5739502	CCGRYUSOKHFZJL-KELUXRKGSA-N	341.396	1.425	30	50	EDEA	
C=CCOc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1	12343894	SVYCCVDCAYSGGE-UHFFFAOYSA-N	328.372	1.593	30	50	EDEA	
C=CCN1C[C@H]2CN(C(=O)CCc3ccccc3F)C[C@@]2(C(=O)O)C1	248167090	OYGFVOZOPLKGSV-KXBFYZLASA-N	346.402	1.789	30	50	EDEA	
C=CC(=O)N1CCC(C(=O)N=c2[nH][nH]c3cc(C#N)c(C)cc23)CC1	1875365902	HSUJWIBCGSHFRY-UHFFFAOYSA-N	337.383	1.528	30	50	EDEA	
Cc1nc([C@@H](NS(=O)(=O)N(C)C[C@H](C)C#N)c2ccccc2)n[nH]1	252572653	ZROMTMFOQCKWCE-RISCZKNCSA-N	348.432	1.128	30	50	EDEA	
N#Cc1c(N2CCCN(C(=O)[C@@H]3CCCO3)CC2)nc2ccccn12	373297392	XCUNBVKTKYXACK-HNNXBMFYSA-N	339.399	1.424	30	50	EDEA	
CC(=O)[C@@H]1C[C@H](C(=O)NS(=O)(=O)c2cc(C#N)ccc2C)C1(C)C	158934686	KTGHSSWTSKKWAD-UONOGXRCSA-N	348.424	1.923	30	50	EDEA	
C=CCN1CC[C@@H](N(C)C(=O)Nc2ccnn2C[C@H]2CCOC2)C1=O	408515846	WGXMAQHSPLMVHK-ZIAGYGMSSA-N	347.419	1.170	30	50	EDEA	
C=C(C)CN(CC)C(=O)COC(=O)c1nnc(O)c2ccccc12	773035091	JVZAHODMCGVKMK-UHFFFAOYSA-N	329.356	1.917	30	50	EDEA	
C=CCN(C(=O)c1ccccc1-n1cnnc1)[C@H]1CCS(=O)(=O)C1	1506401971	LASAFRHKNQYNNZ-ZDUSSCGKSA-N	346.412	1.083	30	50	EDEA	
C[C@@H](O)C(=O)N1CCN(c2c(C#N)cnc3c(Cl)cccc23)CC1	408524793	ZGJPCDDFHCNGIF-LLVKDONJSA-N	344.802	1.789	30	50	EDEA	
CS(=O)(=O)c1cccc([C@@H](NC(=O)[C@H]2CO2)c2ccccc2)c1	1875373252	WYXWUURZQAQRCE-CVEARBPZSA-N	331.393	1.695	30	50	EDEA	
CC(=O)N1CCO[C@@H]2CCN(c3c(C#N)cnc4ccccc34)C[C@@H]21	886041047	FXUWWOICYHMIMA-ZWKOTPCHSA-N	336.395	1.932	30	50	EDEA	
CCOC(=O)CN/N=C1\C(=O)Nc2ccc(C)c(Br)c21	1427783	GJQNXJQGBBNPDS-UHFFFAOYSA-N	340.177	1.566	30	50	EDEA	
C#CCCCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C	117581075	UBCLYZSEWDDQEK-UHFFFAOYSA-N	342.436	1.464	30	50	EDEA	
C#C[C@@H](NC(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)C(C)C	252499213	RXFTVILJZPFOJB-IAGOWNOFSA-N	338.411	1.616	30	50	EDEA	
CN(Cc1nccc(N)n1)[C@H]1CCCN(c2cnc(C#N)cn2)CC1	328646604	STCCPDGDYZGZSO-AWEZNQCLSA-N	338.419	1.211	30	50	EDEA	
CN(C)C(=O)COC[C@H]1CN(c2ccc(C#N)cc2)CC(C)(C)O1	284899802	HOFWFYZIXFMCFA-MRXNPFEDSA-N	331.416	1.647	30	50	EDEA	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](C)[C@@H]3[C@H]2S(=O)(=O)C3(C)C)cc1	248046924	XGRYQBISWWXADB-FMKGYKFTSA-N	344.454	1.910	30	50	EDEA	
CN(C(=O)CN1CCOC[C@@H]1[C@@H]1CCC[C@H]1O)C1(C#N)CCCCC1	408043511	PNBBPOGONGPIGN-GVDBMIGSSA-N	349.475	1.533	30	50	EDEA	
C#CCOc1ccc(C(=O)N2CCC(c3nc(=N)n(C)[nH]3)CC2)cc1	408515658	QGHGAIPTDHJRHL-UHFFFAOYSA-N	339.399	1.259	30	50	EDEA	
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)NCc1ccc(C(=O)NO)cc1	408522648	LCIFWKAMWTYQTJ-CYBMUJFWSA-N	349.387	1.431	30	50	EDEA	
N#CC1(C(=O)NC[C@H]2CCN(CCc3ccccc3)C2)CCOCC1	109143331	OQUWTCZDMYVOBH-GOSISDBHSA-N	341.455	1.988	30	50	EDEA	
Cc1nn(C)c(C)c1[C@H]1[C@H](CNc2cnc(C#N)cn2)CC(=O)N1C	328608379	AFEHSZYTLWCJQW-YVEFUNNKSA-N	339.403	1.330	30	50	EDEA	
CN1CCC[C@]2(CO)CCN(C(=O)c3cc(F)cc(C#N)c3)C[C@@H]12	1704336789	PAYUSYIUOIUJOM-SJLPKXTDSA-N	331.391	1.616	30	50	EDEA	
N#Cc1ccc(F)c(C(=O)N[C@@H]2C[C@H](Cn3ccnc3)C[C@H]2O)c1	1875402456	HJIPBCZCLDIKFC-APHBMKBZSA-N	328.347	1.463	30	50	EDEA	
C=CCN1C(=O)N[C@@](NC(=O)c2ccccc2)(C(F)(F)F)C1=O	4866408	BCDXNVZBYSXNFL-CYBMUJFWSA-N	327.262	1.413	30	50	EDEA	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)C1=NNC(=O)CC1	55404641	NIFHORMBWOEQBK-UHFFFAOYSA-N	339.355	1.517	30	50	EDEA	
CCOC(=O)/C(C(=O)c1ccc(OC)cc1)=C(/N)NCCCOC	4718099	RCTDAADIOHENJU-PEZBUJJGSA-N	336.388	1.237	30	50	EDEA	
C[C@@H]1CN(C(C)(C)C/N=C(/O)[C@@H]2CN3CCCN2CC3)C[C@@H](C)O1	328586695	GQOIAUNIXVHROB-OAGGEKHMSA-N	338.496	1.221	30	50	EDEA	
CC(C)[C@@H]1OCC[C@@H]1C/N=C(/O)N1CCO[C@H](c2nncn2C)C1	328632144	RQKUHGJFHSTUEO-RDBSUJKOSA-N	337.424	1.164	30	50	EDEA	
CS(=O)(=O)C1(C/N=C(/O)[C@@H]2CCn3cncc3C2)CCCC1	329186990	GRNDQKBEDREXJG-GFCCVEGCSA-N	325.434	1.759	30	50	EDEA	
CC(C)N1CCC[C@H](N2CCN(c3nccnc3C#N)C[C@@H]2C)C1=O	241132983	JNUUESXGFOKFCS-HOCLYGCPSA-N	342.447	1.258	30	50	EDEA	
O=C(C#Cc1ccccc1)NCC(=O)N1CCN(c2ccccc2)CC1	175073853	VGHVOCBLMFKSQC-UHFFFAOYSA-N	347.418	1.503	30	50	EDEA	
C=CCN[C@@H]1CCc2c(c(C(=O)N3CCN(C)CC3)nn2CCC)C1	19884762	JEORONOQMDBHDP-OAHLLOKOSA-N	345.491	1.314	30	50	EDEA	
C=C(C)C[C@@H](NS(=O)(=O)c1c(C)nn(C(C)C)c1C)C(=O)O	864092828	ZWGMDNBHKDYIHE-GFCCVEGCSA-N	329.422	1.779	30	50	EDEA	
CO[C@@H]1C[C@H](CNC(=O)c2cccc(C#N)c2)N(c2ccncn2)C1	952886584	CHXCHIDFONKYDU-HZPDHXFCSA-N	337.383	1.372	30	50	EDEA	
N#Cc1cnn2c(O)cc(CN3CCC[C@@H]3[C@H]3CCCCO3)nc12	2325771832	TVUCHBRNIYBPRS-HUUCEWRRSA-N	327.388	1.840	30	50	EDEA	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	392329	MFAOBGXYLNLLJE-HNNXBMFYSA-N	348.355	1.545	30	50	EDEA	biogenic
CCN(CC)C(=O)CSc1sc2c(=O)[nH]c(O)nc2c1C#N	4987694	FFWBQPVUCGKJEH-UHFFFAOYSA-N	338.414	1.522	30	50	EDEA	
CN(CCC#N)S(=O)(=O)N(C)[C@H]1CCCN(c2ccccc2)C1	247954845	CRZOFMDEHAZPKT-INIZCTEOSA-N	336.461	1.677	30	50	EDEA	
N#Cc1ccc(NCC(=O)N2C[C@H](O)C[C@@H]2c2cccc(F)c2)nc1	348242742	KXZFZLDIIXUQFS-HZPDHXFCSA-N	340.358	1.839	30	50	EDEA	
C=CCNC(=O)c1ccc(N2CCO[C@@H](c3noc(C)n3)C2)nc1	241367971	MIWAUTTUKQMBGN-CYBMUJFWSA-N	329.360	1.267	30	50	EDEA	
Cc1oc(C#N)cc1C(=O)NC[C@H]1C[C@H](O)CN1Cc1ccccc1	241634595	PNRCYLOBXDIBRN-CVEARBPZSA-N	339.395	1.825	30	50	EDEA	
COc1nccc(N2C[C@H](CO)[C@H](CN3CCCCC3)C2)c1C#N	91906509	WXCQZUXBBPUXFN-HUUCEWRRSA-N	330.432	1.492	30	50	EDEA	
Cc1oncc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)Cc1ccn(C)n1	328632244	LFPXVDNKDFJVFN-ZFWWWQNUSA-N	335.383	1.828	30	50	EDEA	
N#Cc1ncn(CC(=O)NC2CC(F)(c3cccc(Cl)c3)C2)n1	435955575	QEBBAMXFDPDJID-UHFFFAOYSA-N	333.754	1.947	30	50	EDEA	
CCN(CC#N)C(=O)c1nc(C)c(C)c(N2CC[C@@H](N(C)C)C2)n1	1875373020	RXRLTIYCOBEETD-CQSZACIVSA-N	330.436	1.219	30	50	EDEA	
C[C@@H]1OCC[C@]1(F)C(=O)N1CC2(C1)CN(c1cccc(F)c1C#N)C2	1875406530	GQHYJKHIDPLTBR-KPZWWZAWSA-N	347.365	1.863	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H](Cc2cccc(C)n2)C(=O)O)N=N1	2325900584	AVTOHFMDDRZXPT-AWEZNQCLSA-N	328.372	1.858	30	50	EDEA	
Cn1c(N2CCC[C@@H]2/C=C/c2ccccc2)c(C#N)c(=O)n(C)c1=O	253425618	IHTVQOGCXAXIHB-AUECHBEKSA-N	336.395	1.638	30	50	EDEA	
Cc1nc(CN(C)[C@@H]2CCN(C(=O)c3ccc(C#N)cc3C)C2)no1	362164233	UURQCHBDILNKCK-OAHLLOKOSA-N	339.399	1.905	30	50	EDEA	
CN(C)c1cc(C#N)cc(C(=O)N2CCC[C@@H](c3nc(=O)[nH][nH]3)C2)c1	298824830	BMOBCTYWJYLGLV-GFCCVEGCSA-N	340.387	1.055	30	50	EDEA	
Cc1nnc(NC[C@@H]2C[C@H](F)CN2c2cccnn2)c(C#N)c1C	328628696	HNPKCUJSGNCNAJ-STQMWFEESA-N	327.367	1.784	30	50	EDEA	
CC(C)(CNC(=O)CNc1ccc(C#N)cc1)C1(O)CCOCC1	416311071	IELZPYMNPZQOEB-UHFFFAOYSA-N	331.416	1.654	30	50	EDEA	
CO[C@H]1C[C@@H](/C(O)=N/Cc2ccnc(N3CCN(C)CC3)c2)N(C)C1	328926122	FDJDBIMOQMXLMM-HOTGVXAUSA-N	347.463	1.009	30	50	EDEA	
Cc1nc(C#N)cc(N2CCN(c3cc(-c4cccnc4)[nH]n3)CC2)n1	1775990206	WAPZEKPXOFEVJP-UHFFFAOYSA-N	346.398	1.768	30	50	EDEA	
Cn1cc(CN2CC[C@@H]3CCNC(=O)[C@@H]3C2)c(-c2ccc(C#N)cc2)n1	2325771974	HUMXZXJJNJJBMX-MAUKXSAKSA-N	349.438	1.917	30	50	EDEA	
N#Cc1cnc(C(=O)N2CC[C@H](NC(=O)C3CCC3)C2)c(Cl)c1	2325827373	DMUQFWYZPYANQX-LBPRGKRZSA-N	332.791	1.737	30	50	EDEA	
C=CCN1C[C@H]2CN(C(=O)NCCc3ccccc3)C[C@@]2(C(=O)O)C1	1073372433	QMMPFUJCXPLIJY-LPHOPBHVSA-N	343.427	1.443	30	50	EDEA	
Cn1cc([C@@H]2CN(c3nc4c(cc3C#N)CCCC4)C[C@H]2CO)cn1	225518297	CDJQZLZVIMZUQG-IRXDYDNUSA-N	337.427	1.778	30	50	EDEA	
C=C(C)COc1ccc(C(=O)N2C[C@H](N(C)C)C[C@H]2C(=O)O)cc1	65435324	KGGDCZXYRYHHCW-ZBFHGGJFSA-N	332.400	1.871	30	50	EDEA	
CC(C)n1cc([C@]2(O)CCCN(C(=O)C3(C#N)CCCC3)C2)nn1	375721984	HREPQCPTFUZQBH-KRWDZBQOSA-N	331.420	1.753	30	50	EDEA	
CC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC[C@@H](C)C(C)C	176993390	MPGBCLPJPIFOJD-CQSZACIVSA-N	346.541	1.505	30	50	EDEA	
O=S(=O)(/N=C(\O)NC1CCCCC1)N1CCC2(CCCO2)CC1	44123387	UCDUYIPFYCDJEV-UHFFFAOYSA-N	345.465	1.713	30	50	EDEA	
N#Cc1ccc(CS(=O)(=O)CC(=O)NOCC(F)(F)F)cc1	766785043	NVLSQHHZNDBGME-UHFFFAOYSA-N	336.291	1.083	30	50	EDEA	
CCOc1ncccc1N=C(O)N1CCO[C@H](c2nncn2C)C1	328639776	XCGCQOJVOIDNQP-LBPRGKRZSA-N	332.364	1.228	30	50	EDEA	
Cc1nc(C(=O)N2CCOC[C@H]2c2c(C)nn(C)c2C)ccc1C#N	374499674	CWZDINYMJIWQFV-INIZCTEOSA-N	339.399	1.826	30	50	EDEA	
C=CCNC(=O)[C@@H](C#N)C(=O)[C@H]1COc2ccc(Br)cc21	136623074	JGGHKGGYQADKAE-RYUDHWBXSA-N	349.184	1.936	30	50	EDEA	
C#CCN1CCN(C(=O)NCCCc2nc3ccccc3[nH]2)CC1	119477350	DUISQZLBISDNII-UHFFFAOYSA-N	325.416	1.456	30	50	EDEA	
C=C(C)CNC(=O)NCCNS(=O)(=O)c1cc(C)sc1C	156624402	ZUVSFESCKLSDGZ-UHFFFAOYSA-N	331.463	1.519	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCC[C@H](N3CCCC3=O)C2)cc1	71764575	HJRSBNBXDGOFQD-AWEZNQCLSA-N	333.413	1.334	30	50	EDEA	
CN(CCOS(C)(=O)=O)C1CCN(C(=O)OC(C)(C)C)CC1	223327146	PENAVADERCHJCW-UHFFFAOYSA-N	336.454	1.294	30	50	EDEA	
Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1C#N	4384500	RFIXLJCEISYEHC-UHFFFAOYSA-N	325.324	1.704	30	50	EDEA	
CCn1ccnc(N2CCC(/N=C(/O)CC3(O)CCCC3)CC2)c1=O	328653813	WZVJDGDGDJDDFN-UHFFFAOYSA-N	348.447	1.884	30	50	EDEA	
O/C(=N/C[C@@H]1C[C@H](F)CN1Cc1cncnc1)NCc1ccco1	328640206	PVSJJXGHMIJCEE-KBPBESRZSA-N	333.367	1.686	30	50	EDEA	
O=C[C@]12O[C@H]3CC[C@H]4[C@H]5[C@H]([C@H]1[C@H]34)[C@@H]1[C@@H]2[C@@H]2CC[C@H]3O[C@@]5(C=O)[C@@H]1[C@H]32	254498510	CEPZFXRNVYYPKD-SITCSVBESA-N	326.392	1.463	30	50	EDEA	
COc1ccnc(N2CCN(C(=O)Nc3ccc(C#N)nc3)CC2)n1	299765261	LFSPVQNSHCPERM-UHFFFAOYSA-N	339.359	1.106	30	50	EDEA	
C=CCN1C[C@H](C(=O)N2CCN(Cc3cccc(O)c3)CC2)CC1=O	952961140	NZMXHXLTUHIDSI-MRXNPFEDSA-N	343.427	1.071	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)n1	1704300193	WUDFCRFCAZCWJE-QAPCUYQASA-N	328.416	1.945	30	50	EDEA	
N#Cc1cccc(NC(=O)Cn2ccn3nc4c(c3c2=O)CCCC4)c1	169760094	JLSYQBZCQYGWGF-UHFFFAOYSA-N	347.378	1.885	30	50	EDEA	
C=CCn1cc2ccc(NS(=O)(=O)N3CCCOCC3)cc2n1	901964700	AQZIDSMJEUYTPJ-UHFFFAOYSA-N	336.417	1.601	30	50	EDEA	
N#Cc1ccccc1N1CCN(C(=O)NC[C@@H]2[C@@H]3CCOC[C@@H]32)CC1	1875313111	XCVOIYXXURVYDN-BBWFWOEESA-N	340.427	1.672	30	50	EDEA	
CCOC(=O)N1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1	4820634	UVNWIXQNPCMNNS-UHFFFAOYSA-N	329.316	1.617	30	50	EDEA	
Cc1cc(C(=O)Cn2cc(C#N)cn2)c(C)n1[C@@H]1CCS(=O)(=O)C1	282329955	UYRGMLULTPXYBX-CQSZACIVSA-N	346.412	1.416	30	50	EDEA	
Cc1ccnc(N2C[C@H](COCC(=O)N(C)C)OC(C)(C)C2)c1C#N	284960939	KDJDDYTZKCYGIU-CQSZACIVSA-N	346.431	1.350	30	50	EDEA	
CC(=O)/C=C(\NB(c1ccccc1)c1ccccc1)N1CCOCC1	195751568	QHTRVOROQRRNPJ-CAPFRKAQSA-N	334.228	1.145	30	50	EDEA	
Cc1cc(N2CCC3(CCC(=O)N(CCO)C3)CC2)nc(C)c1C#N	91769972	MDUOEIRTEDFDMC-UHFFFAOYSA-N	342.443	1.771	30	50	EDEA	
COCCN1C(=O)N[C@@H]2CN(c3ccc(C#N)c(Cl)c3)CC[C@@H]21	299741035	CZHCLENZJXIBDO-CABCVRRESA-N	334.807	1.831	30	50	EDEA	
CC#CCNC(=O)Nc1cc(S(=O)(=O)NC2CC2)ccc1OC	277027221	DHMURTCQAGGCOB-UHFFFAOYSA-N	337.401	1.281	30	50	EDEA	
N=c1n(CCO)c2ccccc2n1/N=C/c1ccc([N+](=O)[O-])cc1	4451045	KNVYPQYFTDFNAK-QAHSWBIDSA-N	325.328	1.705	30	50	EDEA	
CCn1cc([C@@H]2OCC[C@H]2CNC(=O)c2ccc(C#N)c(C)n2)cn1	886075196	FDSRYYBWJAIHRK-WMLDXEAASA-N	339.399	1.986	30	50	EDEA	
N#C[C@H](OCCS(=O)(=O)N1CCC[C@H](c2cc[nH]n2)C1)C1CC1	1775989076	BXLQESFAAKSRMA-ZFWWWQNUSA-N	338.433	1.238	30	50	EDEA	
N#Cc1cccnc1N1CCC(NC(=O)c2cc(C3CC3)n[nH]2)CC1	67691998	FPFRRUWDOQJYNU-UHFFFAOYSA-N	336.399	1.953	30	50	EDEA	
N#Cc1ccc([C@H](O)CN2CCCN(S(=O)(=O)C3CC3)CC2)cc1	374828092	JHDLCOPQUJWCQQ-QGZVFWFLSA-N	349.456	1.092	30	50	EDEA	
COCC1(C(=O)N2CC(=O)N(c3ccccc3C#N)C[C@@H]2C)CCC1	82121105	IVMIHKYBEVPYOL-AWEZNQCLSA-N	341.411	1.939	30	50	EDEA	
Cc1ccc(NC(=O)CN(C)C(=O)Cn2cnc(C#N)c2C#N)cc1	180418635	IWNJDLRTJDSFBU-UHFFFAOYSA-N	336.355	1.032	30	50	EDEA	
OCC#Cc1ccc(CN2C[C@@H](O)[C@H](Cc3ccncc3)C2)s1	1529172447	MEGSVGZTXBFNEH-CRAIPNDOSA-N	328.437	1.522	30	50	EDEA	
Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCOCC1	201296177	GCVZNGUDYMTRTD-UHFFFAOYSA-N	331.221	1.767	30	50	EDEA	
CN1C(=O)CC[C@@H]1C(=O)N1CCC(Oc2cccc(C#N)c2)CC1	376733753	LSTYCMZSBLHFJX-MRXNPFEDSA-N	327.384	1.549	30	50	EDEA	
CC(=O)NC[C@H]1CN(c2nc(C(F)(F)F)ccc2C#N)CCO1	265459849	MWGDAGZXHHWCCU-NSHDSACASA-N	328.294	1.313	30	50	EDEA	
C=CCN1CC[C@]2(CCC1=O)CN(Cc1cccnc1N)CCN2C	107664723	GYIMOSUUUUILJQ-LJQANCHMSA-N	343.475	1.349	30	50	EDEA	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)C[C@@H]1CNCCO1	55281949	CPFVLRPRACSCTL-OAHLLOKOSA-N	342.399	1.630	30	50	EDEA	
C=CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCNCC2)C1=O	67934945	YSOXPHVSJNTZJX-GOSISDBHSA-N	331.391	1.844	30	50	EDEA	
COc1ccc(S(=O)(=O)N/N=C\c2ccccc2O)c(OC)c1	17070703	GDUANXDBBXWAFC-YBEGLDIGSA-N	336.369	1.722	30	50	EDEA	
C=CCN1C[C@H](C(=O)NC2CCN(C(=O)C3CCCC3)CC2)CC1=O	952961158	QCTXPNGEWVIYMP-OAHLLOKOSA-N	347.459	1.318	30	50	EDEA	
CN(C(=O)CN1CCC[C@@H]1[C@@H]1COCC[C@@H]1O)C1(C#N)CCCCC1	407965554	WBXRMQUFQCLBQG-BBWFWOEESA-N	349.475	1.533	30	50	EDEA	
CCC#CCN1CCCN(C(=O)CNC(=O)c2ccccc2)CC1	1704352357	DRSZIPCBDFSXCI-UHFFFAOYSA-N	327.428	1.364	30	50	EDEA	
N#CCc1ccccc1CC(=O)N[C@H]1C[C@@H](Cn2ccnc2)C[C@@H]1O	1857527045	OXRHMKBFGBUMAF-JLSDUUJJSA-N	338.411	1.448	30	50	EDEA	
N#Cc1cccc(CN2CCCC[C@@H]2C(=O)N2CCOCC2)c1F	611266334	MHSGDOROHJYNNN-MRXNPFEDSA-N	331.391	1.911	30	50	EDEA	
COC(=O)c1cc(=O)c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2[nH]1	170005540	OZCCWRDTFYLKLW-UHFFFAOYSA-N	347.151	1.753	30	50	EDEA	
C=CCN(CC=C)C(=O)CN1CCc2[nH]cnc2[C@H]1c1cccnc1	67789062	HHBXVGQKIRXWIE-LJQANCHMSA-N	337.427	1.953	30	50	EDEA	
N#C[C@H]1CN(S(=O)(=O)CC2CC2)C[C@@]12C(=O)Nc1ccccc12	253392817	WXHCSSNOIUHOLY-BLLLJJGKSA-N	331.397	1.072	30	50	EDEA	
CN1CC[C@@H](C/N=C(/O)CN2CSCC2=O)[C@@H]1c1cccnc1	328631421	QWKINGJPBMFDPE-BBRMVZONSA-N	334.445	1.564	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCC[C@H]2CN)cc1C(F)(F)F	237980820	UNLGASYTNHOXQX-JTQLQIEISA-N	333.335	1.689	30	50	EDEA	
CC(C)(C)C(=O)NCc1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1	175899062	VDMIYZLHBNPJLO-HNNXBMFYSA-N	329.400	1.713	30	50	EDEA	
N#Cc1ccc(OCC(=O)NC2CC2)c(I)c1	253396820	IFMGBIFTFLLPTO-UHFFFAOYSA-N	342.136	1.820	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NCc2ccc3nc(O)[nH]c3c2)o1	828166499	QNAGYEXWQPSBMI-UHFFFAOYSA-N	339.351	1.914	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)c1cc(C#N)c[nH]1	275748132	QQBIOFRFOLJPHO-STQMWFEESA-N	328.351	1.365	30	50	EDEA	
CN1CCN(CCOc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1	303194416	NYDXKUYOGZPHCG-UHFFFAOYSA-N	346.280	1.612	30	50	EDEA	
C=C[C@@H]1OCC[C@H]1CNC(=O)c1cc(=O)n(C)cc1Br	823207207	QDJBMPYARZBYPE-CABZTGNLSA-N	341.205	1.469	30	50	EDEA	
CN(C[C@H]1OCC[C@H]1c1nc[nH]n1)C(=O)Cc1ccccc1CC#N	952888830	ODLOKPFELINMBC-HZPDHXFCSA-N	339.399	1.444	30	50	EDEA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1CNC(=O)c1cc(C#N)ccn1	886080492	ZSCDOKGJIVRRLC-PBHICJAKSA-N	339.399	1.811	30	50	EDEA	
Cc1noc(C[C@]2(O)CCCN(Cc3ccc(C#N)c(F)c3)C2)n1	886091660	HAPFJWJDGREMNJ-QGZVFWFLSA-N	330.363	1.958	30	50	EDEA	
CC(=O)N1CCC[C@H](C/N=C(/O)NC[C@@H]2CCCCN2C2CC2)C1	329994459	MFIGKNPDVAAKPS-WBVHZDCISA-N	336.480	1.765	30	50	EDEA	
Cc1nc(N2CCN(CC(C)C)C(=O)[C@@H]2C)c(C#N)cc1C(=O)O	1529106416	OKBUAXUUFWPUAT-LBPRGKRZSA-N	330.388	1.653	30	50	EDEA	
C=CCN1C(=N)S/C(=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)C1=O	5023137	GWBJTEQBBQZLLJ-VSSPFPLZSA-N	330.325	1.954	30	50	EDEA	
CN1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1	169745866	GBRVSNHYTWOPPB-UHFFFAOYSA-N	348.227	1.513	30	50	EDEA	
C=C[C@@H](O)C(=O)N1CCC(c2nccc(-c3cncnc3)n2)CC1	952892330	GUKSKNOYHIITDZ-OAHLLOKOSA-N	325.372	1.187	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2ccnc(N3CCOCC3)c2)N=N1	952883058	WJPHKBHRXACIPW-UHFFFAOYSA-N	341.415	1.890	30	50	EDEA	
N#Cc1cccnc1-n1cc(NC(=O)N(CCCO)C2CCC2)cn1	1875261094	NUGYLNTXGQLABS-UHFFFAOYSA-N	340.387	1.908	30	50	EDEA	
C=CCN(Cc1ccccc1Cl)C(=O)c1c[nH]c2ncnn2c1=O	101214320	HQPWVXYLRMAHMO-UHFFFAOYSA-N	343.774	1.899	30	50	EDEA	
C=C(C)COc1ccccc1C(=O)N1CCN(CC(=O)O)C(=O)[C@H]1C	55054515	NKDNBOMIXVWOGV-CYBMUJFWSA-N	346.383	1.399	30	50	EDEA	
N#Cc1nc(-c2ccccc2)oc1NCCC(=O)N1CCOCC1	32594135	OUYBQFSMPKLBIL-UHFFFAOYSA-N	326.356	1.874	30	50	EDEA	
CC(C)c1nc(CCn2ccc3[nH]c(=O)c(C#N)cc3c2=O)no1	67672993	QLRZWDIUDUCLAB-UHFFFAOYSA-N	325.328	1.311	30	50	EDEA	
CC(C)(O)C#Cc1ccc(CN2CCn3nc(C(=O)O)cc3C2)s1	65371907	JYQUQZRINNRDAA-UHFFFAOYSA-N	345.424	1.781	30	50	EDEA	
COc1ccc(N2CCN(C(=O)C3(C#N)CCOCC3)CC2=O)cc1	82091797	VKDKMPCWGPLGJG-UHFFFAOYSA-N	343.383	1.191	30	50	EDEA	
Cc1cc(N2CCn3nc([C@@H](O)CN(C)C)cc3C2)nc(C)c1C#N	222515255	GUAHQZMWVLBSHN-KRWDZBQOSA-N	340.431	1.382	30	50	EDEA	
C=CCN1CCC(NC(=O)N2CCC[C@H](Cc3nc(C)no3)C2)CC1	1342913226	GQCDYNRIRLDQAG-OAHLLOKOSA-N	347.463	1.993	30	50	EDEA	
N#Cc1cnc(Nc2ccc(N3CCN(C(=O)C4CC4)CC3)nc2)cn1	274630022	XQEFZSOXBYVZLP-UHFFFAOYSA-N	349.398	1.545	30	50	EDEA	
C=C(CN1CCN(CC(=O)Nc2ccc(OCC)cc2)CC1)C(=O)O	2325851665	FZVYIQLWRNOTBH-UHFFFAOYSA-N	347.415	1.282	30	50	EDEA	
Cn1nccc1/C=C/C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1	114311855	TUFXLMIEPYHMEN-LKGOPFMKSA-N	335.411	1.670	30	50	EDEA	
C=CCN(C(=O)CCN1CCCCCCC1)[C@@H]1CCS(=O)(=O)C1	55369501	JKQGKFBQBOPHMB-MRXNPFEDSA-N	342.505	1.844	30	50	EDEA	
N#CC1CCN(c2nc(-c3ccccn3)nc3c2CCNCC3)CC1	65398617	QKWSCURTFDNGRP-UHFFFAOYSA-N	334.427	1.967	30	50	EDEA	
C=CCN1CC[C@H](Nc2cccc(C(=O)N3CCC[C@H](O)C3)c2)C1=O	253419700	GFKNYTXECXNKNW-IRXDYDNUSA-N	343.427	1.482	30	50	EDEA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)NC1(C#N)CCCC1	252463357	AWZVCUNCUJIMPZ-ZNMIVQPWSA-N	333.432	1.745	30	50	EDEA	
N#Cc1ccc(OCCN2CCS(=O)(=O)[C@H]3CCCC[C@H]32)cc1	252517852	SVJUWVDQIMYWEB-SJORKVTESA-N	334.441	1.979	30	50	EDEA	
COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccnn1C	218167428	XKVMQGBBYPEGPU-GFCCVEGCSA-N	340.335	1.958	30	50	EDEA	
CC(C)N1C[C@H](NC(=O)c2ccc(C#CC(C)(C)O)cc2)CC1=O	221241751	ISKJUUJSCHJBPO-MRXNPFEDSA-N	328.412	1.548	30	50	EDEA	
CC(C)[C@H]1C[C@@H](N2CCCC2)CN1S(=O)(=O)N(C)CCC#N	1365006202	RXFFJLHEXILJKN-HUUCEWRRSA-N	328.482	1.271	30	50	EDEA	
CCCCn1c(SCc2cc(O)n3ncc(C#N)c3n2)n[nH]c1=O	298525681	TVSCNAWVHVXLON-UHFFFAOYSA-N	345.388	1.284	30	50	EDEA	
C[C@@H]1CN(S(=O)(=O)c2cc(Br)cc(C#N)c2)CCN1	187156118	VLMBQQKOSUUIEQ-SECBINFHSA-N	344.234	1.303	30	50	EDEA	
C#CCN(CC(=O)N1CCC[C@H]2CCCC[C@@H]21)S(=O)(=O)CC	194662185	VWXQAPABINSWEJ-CABCVRRESA-N	326.462	1.453	30	50	EDEA	
N#C[C@@H]1CN(S(=O)(=O)N2CC=C(c3ccccc3)CC2)CCO1	225703783	USMYCPXGPMJNBM-MRXNPFEDSA-N	333.413	1.245	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)N=N1	952879252	CGIFYMKWHLIVJA-OAHLLOKOSA-N	346.431	1.440	30	50	EDEA	
CC(=O)c1cc(C(=O)N2CCN(c3ncccc3C#N)CC2)n(C)c1	119199105	JSEHFTWUKFGKIH-UHFFFAOYSA-N	337.383	1.457	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N1CCCN(c2nc(C)ns2)CC1	253421068	OWSUIIIGWMZQRI-ZIAGYGMSSA-N	336.461	1.866	30	50	EDEA	
C=CCn1nc(C(=O)O)c2c1CC[C@@H](N1CCN(CC3CC3)CC1)C2	77375399	RLNLHKJLMKIRAU-OAHLLOKOSA-N	344.459	1.652	30	50	EDEA	
N#Cc1ccc(CN2CCC[C@@](O)(C(=O)N3CCCC3)C2)cc1F	331738951	VDVUENRYCCWVOP-SFHVURJKSA-N	331.391	1.647	30	50	EDEA	
C[C@](C#N)(NC(=O)CN1CCC[C@@H](C(=O)NCC2CC2)C1)C1CC1	229856781	DMHHTFPGWXWPJP-RDTXWAMCSA-N	332.448	1.033	30	50	EDEA	
Cc1nc(NC(=O)[C@H]2[C@H](C(F)(F)F)[C@H]3CC[C@H]2O3)ccc1C#N	411052320	ONVOGUPMWGBQHH-FPQZTECRSA-N	325.290	2.556	30	50	EDEA	
C#CCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C1CC1	274111219	YFFZJUDOLSVXLX-HNNXBMFYSA-N	346.452	1.712	30	50	EDEA	
CCOC(=O)N1CCN(/C=C2\C(=O)Oc3ccccc3C2=O)CC1	13060160	MGNSHGMTFYJREJ-QBFSEMIESA-N	330.340	1.446	30	50	EDEA	
COc1cc(C=Nn2nnnc2N)ccc1OCCc1ccccc1	16225379	FYEZNGBQLFPGSZ-UHFFFAOYSA-N	338.371	1.768	30	50	EDEA	
OC[C@@H](O)[C@H]1Oc2nc3ccccc3nc2/C1=N/Nc1ccccc1	19879285	OJWULAGRWCCWTE-IJDZXBORSA-N	336.351	1.560	30	50	EDEA	
C[C@@H]1C(=O)NCCN1C(O)=Nc1ccnc(OCC(F)(F)F)c1	330665798	AGQZRFKXJRLNHH-MRVPVSSYSA-N	332.282	1.389	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC[C@H](N(C)CC(=O)O)CC2)N=N1	952876234	HUQJZJGTWXSEQF-AWEZNQCLSA-N	334.420	1.740	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC(c3nc(C(=O)OCC)n[nH]3)C2)N=N1	2325895057	XCIZVIXGFXIDQK-UHFFFAOYSA-N	344.375	1.263	30	50	EDEA	
O/C(=N/C[C@@H]1C[C@H](F)CN1Cc1cncnc1)Nc1ccccn1	328648000	UGBDWNJIMNGSIZ-KBPBESRZSA-N	330.367	1.810	30	50	EDEA	
N#Cc1cc(F)c(C(=O)N[C@H](Cc2ccccc2)C(N)=O)c(F)c1	446097232	WQIPCYCTYOSRQU-CQSZACIVSA-N	329.306	1.663	30	50	EDEA	
N#C[C@H]1CN(C(=O)c2ccccc2Cn2cncn2)CCN1C1CC1	371780294	PNLZYNSPZZHPOL-INIZCTEOSA-N	336.399	1.139	30	50	EDEA	
CN(C[C@@H]1CCCN(C)[C@H]1c1ccnn1C)C(=O)c1c[nH]c(C#N)c1	284484120	GVUXYPVFSSOVKU-SUMWQHHRSA-N	340.431	1.775	30	50	EDEA	
C[C@@H](C(=O)N1CCC(C#N)(c2ccccc2)CC1)N1CCN(C)CC1	426398963	CELHMJMQNZWPKH-KRWDZBQOSA-N	340.471	1.706	30	50	EDEA	
COc1ccc(N2C(=S)N[C@@H]3C[S@@+](=O)(O)C[C@H]32)c(OC)c1	334158513	SMKMXEYEGWIEGJ-MWLCHTKSSA-P	329.423	1.122	30	50	EDEA	
Cn1cc(N2CCC[C@@H](O/N=C(/N)c3cccc(Cl)c3)C2=O)cn1	170642585	OQIZECYJXWOYBZ-CQSZACIVSA-N	347.806	1.906	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	19882029	ISFDBCXWOCEZII-CQSZACIVSA-N	333.344	1.441	30	50	EDEA	
CC(C)[C@@H](N/C(O)=N/C1CCN(C(=O)c2ccco2)CC1)C(=N)O	330969987	FDQSALAMSMGYCA-CYBMUJFWSA-N	336.392	1.948	30	50	EDEA	
CCS(=O)(=O)N[C@H](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	170006576	CRKXEUKYAMWSSB-GFCCVEGCSA-N	339.266	1.986	30	50	EDEA	
N#Cc1ccc(NCC(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)nc1	348264631	ODVRPKXRXBBWTN-CVEARBPZSA-N	340.358	1.839	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@H](CO)Cc3ccccc32)cn1	366154736	FSIOJHSYPPGKAE-GFCCVEGCSA-N	329.381	1.313	30	50	EDEA	
N#Cc1cc(F)c(S(=O)(=O)NCC[C@H]2CCCNC2)c(F)c1	237708415	WJIXNZPRGJHIPF-SNVBAGLBSA-N	329.372	1.504	30	50	EDEA	
CCO[C@@H]1C[C@@](O)(CNS(=O)(=O)c2ccc(C#N)cc2)C1(C)C	188483876	BWKLCEABDPMTNU-GDBMZVCRSA-N	338.429	1.403	30	50	EDEA	
CC1(C)CC[C@H](CNC(=O)N2CCN(c3ccc(C#N)cn3)CC2)O1	188700509	JYMVZOVRPWZGES-OAHLLOKOSA-N	343.431	1.742	30	50	EDEA	
N#Cc1ccc(CN2CCN([C@@H]3CCCCNC3=O)CC2)cc1F	370517287	IHPBOUJKGIICMO-QGZVFWFLSA-N	330.407	1.484	30	50	EDEA	
Cc1ccc(C#N)c(N2CC(N3C[C@@H](c4nc(C)no4)CC3=O)C2)n1	864308630	YFCDYYFHHZONCV-ZDUSSCGKSA-N	338.371	1.158	30	50	EDEA	
Cc1c(CN2CC[C@H](CNC(=O)c3cccc(C#N)c3)C2)cnn1C	67434741	YWDAEEIQRULATL-MRXNPFEDSA-N	337.427	1.852	30	50	EDEA	
CN1C(=O)CO[C@H](/C(O)=N/[C@@H]2C=C[C@H](CO)C2)[C@H]1c1ccccc1	328587582	CBKPSHNYXQKOKZ-JFOHDYCDSA-N	330.384	1.478	30	50	EDEA	
CN(C[C@@H]1C[C@@H](O)CN1)C1CCN(Cc2ccc(C#N)cc2)CC1	328597936	JMKZMOFUBPUMLQ-PKOBYXMFSA-N	328.460	1.177	30	50	EDEA	
Cc1noc([C@@H]2CN(C(=O)COc3ccccc3C#N)CCN2C)n1	284533451	DMFHBWKITCYIIQ-AWEZNQCLSA-N	341.371	1.144	30	50	EDEA	
CN1C[C@H](NC2CCN(Cc3ccc(C#N)cc3)CC2)CCC1=O	181780615	SUPLJPLECCYFHQ-GOSISDBHSA-N	326.444	1.733	30	50	EDEA	
N#Cc1ccc(NC(=O)N2CCN(CC3CC3)[C@H](CCO)C2)cn1	299801804	XXDYVSVKXSVTKL-MRXNPFEDSA-N	329.404	1.264	30	50	EDEA	
O=[N+]([O-])N=C1N[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)N1	19762001	WSUBYCPKWAGBLT-IYBDPMFKSA-N	342.355	1.813	30	50	EDEA	
CC1(C)OB(c2ccc(NCCN3CCOCC3)nc2)OC1(C)C	169743754	ZYQJAKOVUNNVAU-UHFFFAOYSA-N	333.241	1.125	30	50	EDEA	
CC[C@@H]1CN2CCC[C@H]2CN1C(=O)C(=O)Nc1ccc(C#N)cc1	249144427	GCMBMSTWGMIHMT-CVEARBPZSA-N	326.400	1.582	30	50	EDEA	
N#Cc1ccccc1N1CCCN(C(=O)c2csc(=O)[nH]2)CC1	253419658	APOLKWGLGIRCRE-UHFFFAOYSA-N	328.397	1.661	30	50	EDEA	
N#Cc1ccccc1N1CCN(c2cc([C@H]3C[C@H](N)C3)nc(N)n2)CC1	252518180	AFSNFDHOOLJYCW-SHTZXODSSA-N	349.442	1.462	30	50	EDEA	
Cn1cc([C@@H]2NC(=O)CC[C@H]2Nc2ncc(C#N)cc2Cl)cn1	275620808	RPQXGONGQWJYFT-OCCSQVGLSA-N	330.779	1.772	30	50	EDEA	
Cc1nc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)Cn2ccnn2)cs1	328634083	MMJDJBYBPNOBFV-AAEUAGOBSA-N	338.412	1.612	30	50	EDEA	
Cc1cc2ncc(NS(=O)(=O)c3ccc(C#N)c(F)c3)cn2n1	1875317224	RMXLFBQMVBUWOO-UHFFFAOYSA-N	331.332	1.849	30	50	EDEA	
C=CCn1nnnc1SCC(=O)Nc1ccccc1C(=O)OC	613994	JUAHGEKNMBYMDJ-UHFFFAOYSA-N	333.373	1.377	30	50	EDEA	
C=CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CCCC)c(=O)n1C	10330966	JBSHQRKDESIESZ-LBPRGKRZSA-N	344.419	1.640	30	50	EDEA	
CN1CCC[C@H]1C(=O)NC1(C#N)CCN(Cc2ccccc2)CC1	332307043	RNQKRVAPWJLEQI-KRWDZBQOSA-N	326.444	1.755	30	50	EDEA	
N#CC1(C(=O)N2CCN(c3cccc(Cl)c3)C(=O)C2)CCOCC1	82098738	BTZVKWSFBFPSIB-UHFFFAOYSA-N	347.802	1.836	30	50	EDEA	
C[C@H](C(=O)N1CCC(C#N)(c2ccccc2)CC1)N1CCN(C)CC1	426398964	CELHMJMQNZWPKH-QGZVFWFLSA-N	340.471	1.706	30	50	EDEA	
N#Cc1cccc(NC(=O)N2CCN(CC3CC3)[C@@H](CCO)C2)c1	95520328	CWMAVERDCDGRDN-KRWDZBQOSA-N	328.416	1.869	30	50	EDEA	
CNCCN1C(=O)CC[C@@H]2CN(Cc3ccccc3C#N)CC[C@@H]21	1565529450	IFGQWIORVUZRAV-MSOLQXFVSA-N	326.444	1.591	30	50	EDEA	
N#Cc1cccc(N2C[C@@H]3OCCC(=O)N(Cc4ccccc4)[C@H]3C2)n1	1857731447	JGYSCZVSLNRSDQ-ROUUACIJSA-N	348.406	1.960	30	50	EDEA	
CCn1cc([C@@H]2CS(=O)(=O)CCN2CC#Cc2ccccc2)cn1	239539197	AVUFTJIKJFCCIJ-SFHVURJKSA-N	343.452	1.726	30	50	EDEA	
C=C(CC)CN(CC(=O)NC)C(=O)c1ccc2c(c1)CCC(=O)N2C	1875303894	RFBRDBWIHLWQRB-UHFFFAOYSA-N	343.427	1.750	30	50	EDEA	
O=C(NCC#Cc1cccnc1)[C@@H]1CCCCN1Cc1cccnc1	1775988590	PVHZGZWGKYYTNV-IBGZPJMESA-N	334.423	1.999	30	50	EDEA	
C#CCCC1(CCC(=O)NCC[C@]2(O)C(=O)Nc3ccccc32)N=N1	2325894654	GIYSKBZVAXNAMR-GOSISDBHSA-N	340.383	1.688	30	50	EDEA	
Cc1nnc2n1CCN(C1CN(c3ncc(C#N)cc3Cl)C1)C2	328638573	PESFCZGTVAKQMO-UHFFFAOYSA-N	329.795	1.211	30	50	EDEA	
O/C(=N/[C@H]1CCCN(c2nccnc2O)C1)c1ccn2cncc2c1	328646101	SJAVFPYGEGOYJP-ZDUSSCGKSA-N	338.371	1.804	30	50	EDEA	
Cc1ccc(O[C@H]2CCOC[C@H]2NC(=O)c2cc(C#N)cn2C)cn1	222926672	XOYSKKLZJHUXNZ-WBVHZDCISA-N	340.383	1.567	30	50	EDEA	
C#CC[C@H](NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OC	408520135	MANMLEMNNPKGGR-HNNXBMFYSA-N	344.411	1.395	30	50	EDEA	
C[C@H](O)C(=O)N1CCN(c2c(C#N)cnc3c(Cl)cccc23)CC1	408524794	ZGJPCDDFHCNGIF-NSHDSACASA-N	344.802	1.789	30	50	EDEA	
CC(C)CNC(=O)c1ccc(NC(=O)N2CC[C@](O)(CC#N)C2)cc1	952878753	DIJWTHSVMDVTIX-GOSISDBHSA-N	344.415	1.955	30	50	EDEA	
C#CCCC1(CCC(=O)N(CC2CC2)C[C@H]2CN(C)CCO2)N=N1	2325886152	ZMRNIHMBHHMLMO-MRXNPFEDSA-N	332.448	1.911	30	50	EDEA	
Cc1c(C(=O)[C@@H](C#N)C(=O)NC(C)C)cnn1CC1CCOCC1	253433346	VXILDKAHACONAU-CQSZACIVSA-N	332.404	1.465	30	50	EDEA	
COCCN1CCC[C@@]2(CCN(C(=O)c3ccc(C#N)nc3)C2)C1=O	91678724	JPBAFSWLNQDGQD-SFHVURJKSA-N	342.399	1.054	30	50	EDEA	
C[C@@](O)(CC(=O)N1CCCN(c2ncccc2C#N)CC1)C1CC1	372206223	ZZNBFBUDAUNIET-GOSISDBHSA-N	328.416	1.543	30	50	EDEA	
N#Cc1cnn2c(O)cc(CN3CCOC4(CCSCC4)C3)nc12	2325771731	KCCBCUDXNKZWHM-UHFFFAOYSA-N	345.428	1.405	30	50	EDEA	
C#CCCC1(CCC(=O)N2COC[C@@]3(COC[C@@H]4CCCN43)C2)N=N1	2325887028	QVQAZRSZAOAIOY-RDJZCZTQSA-N	346.431	1.392	30	50	EDEA	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1)C1=C(CCCC1=O)N2	4520770	QUIJWEXHODOYAE-CQSZACIVSA-N	337.379	1.649	30	50	EDEA	
CNC(=NCc1cccc(OCCN(C)C2CCOCC2)c1)NC	253420686	TTZWRSJYBGWJBH-UHFFFAOYSA-N	334.464	1.471	30	50	EDEA	
COc1cc(CN2CCN(C)[C@@H](c3nc(C)no3)C2)ccc1C#N	285639095	WZYGIUIUACFTEB-OAHLLOKOSA-N	327.388	1.747	30	50	EDEA	
Cc1nnc([C@@H]2COCCN2C(=O)[C@H](C)Oc2cccc(C#N)c2)o1	328611144	KOLTVBHLIMTUMU-NHYWBVRUSA-N	342.355	1.617	30	50	EDEA	
N#Cc1ccc([C@H]2CN(CC(=O)NCc3ccccn3)CCO2)cc1	933628585	OGNOJNWAHCAACF-GOSISDBHSA-N	336.395	1.643	30	50	EDEA	
Cc1ncsc1CCC(=O)N1CCN(c2ccc(C#N)cn2)CC1	65490724	PVMLFOMBWSEGCE-UHFFFAOYSA-N	341.440	2.000	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)NC[C@@H]2CCCO2)cn1	328637024	OLEPBMYRCYKZSE-KKUMJFAQSA-N	339.415	1.015	30	50	EDEA	
CCN1CCO[C@@H](CN2CCN(c3c(C#N)cccc3C#N)CC2)C1	373049916	SOEJPSVZOVRYPS-GOSISDBHSA-N	339.443	1.273	30	50	EDEA	
CN1CCN(C[C@@H]2CN(Cc3ccc(C#N)cc3F)CCO2)CC1	377562671	WFGRJMOPHAGNAM-QGZVFWFLSA-N	332.423	1.146	30	50	EDEA	
Cn1cnnc1SCCNC1CCN(c2ccc(C#N)cn2)CC1	95531277	WFRKKIKKXHPQJJ-UHFFFAOYSA-N	343.460	1.432	30	50	EDEA	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc3c(c1)OCO3)[C@H]1C=C[C@H]2C12CC2	245226803	LNLGGIIVDJYHSJ-NIYBOIFOSA-N	336.347	1.946	30	50	EDEA	
CN(C)C(=O)[C@H]1CC[C@H](CNC(=O)NCC2CCC(C#N)CC2)O1	225654102	MENQPDHCGHVEIB-NEXFUWMNSA-N	336.436	1.251	30	50	EDEA	
Cc1cc(C#N)ccc1C(=O)N1CCN([C@@H]2CCCN(C)C2)CC1	372178817	BBVVNZCLMJLKBJ-QGZVFWFLSA-N	326.444	1.719	30	50	EDEA	
CCOC(=O)c1cn(Cc2nc3ccccc3c(=O)n2C)nc1C#N	1875348180	ZTFRDOFAPZXTHX-UHFFFAOYSA-N	337.339	1.227	30	50	EDEA	
C#CC1CCN(Cc2sc(S(N)(=O)=O)c(OC)c2OC)CC1	1776003187	XHTRCQIHEPCDGM-UHFFFAOYSA-N	344.458	1.258	30	50	EDEA	
C#CC[C@H](COC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)C1CC1	2325802920	FNNTWMFHSWUYHH-CJNGLKHVSA-N	340.379	1.720	30	50	EDEA	
COCCN1CCC[C@]2(CCCN2C(=O)c2ccccc2C#N)C1=O	2356164478	URSXLXRYOSCIPI-IBGZPJMESA-N	341.411	1.802	30	50	EDEA	
Cc1csc(N2CCN(CC(=O)N[C@](C)(C#N)C3CC3)C[C@@H]2C)n1	252474721	KVDYZMFGJAOBDO-SUMWQHHRSA-N	347.488	1.771	30	50	EDEA	
CC(C)OCCS(=O)(=O)N1CCN([C@@H]2CC[C@@H](C#N)C2)CC1	330452798	KYBLFRNHECFZTK-HUUCEWRRSA-N	329.466	1.051	30	50	EDEA	
C[C@@H]1CN(C2CCOCC2)CCN1CC(=O)NC1(C#N)CCCCC1	373293118	MJXNRQOFCJAGPE-MRXNPFEDSA-N	348.491	1.514	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1	215697851	LBLPDHNJMVFSDI-OAHLLOKOSA-N	343.408	1.716	30	50	EDEA	
COC(=O)c1cc(-c2c(C#N)c(N)nc3c2C[C@@H](N)CC3)cs1	71755159	HIOAUXMHCOOJDZ-VIFPVBQESA-N	328.397	1.867	30	50	EDEA	
O=[S@+]1(O)C[C@H]2NC(=S)N(CCc3cc4ccccc4[nH]3)[C@H]2C1	334158461	PLKGURMFSYISEV-KGLIPLIRSA-P	336.462	1.624	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H]31	252428555	LXYMPVBGLASBCK-NPJSOAITSA-N	337.335	1.982	30	50	EDEA	
COCCN1CC[C@@H](CN(C)S(=O)(=O)c2ccccc2C#N)C1	670453888	CDYODCTZARBJBL-AWEZNQCLSA-N	337.445	1.147	30	50	EDEA	
N#Cc1cc(CN2C[C@@H]3COC[C@H](C2)N(C(=O)C2CCC2)C3)c[nH]1	1772704676	OPWGTOOCSVTGHV-YOEHRIQHSA-N	328.416	1.346	30	50	EDEA	
C#CC[C@@H]1CCCN(c2nnnn2CCCN2CCCCCC2=O)C1	952880097	UDDDKEIVOMXXLR-MRXNPFEDSA-N	344.463	1.706	30	50	EDEA	
CC(=O)Nc1cccc(/C=N/Nc2nccc(N3CCOCC3)n2)c1	1875269681	LBBSSVWUHRHDQA-XDHOZWIPSA-N	340.387	1.718	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cc3c(nc2O)CCC[C@H]3O)N=N1	2325893637	MITSCZHKWPCPFD-CQSZACIVSA-N	328.372	1.852	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/CCc2ccc(F)cc2)CCO1	328619571	GAWZIEGGDKHPSM-AWEZNQCLSA-N	333.367	1.484	30	50	EDEA	
C=C1CCN(C(=O)NCCc2ccc(S(=O)(=O)NC)cc2)CC1	896245407	ZSGIXXQOKNXQKV-UHFFFAOYSA-N	337.445	1.499	30	50	EDEA	
Cc1cn2nc(C(=O)N3c4cccc(C#N)c4C[C@@H]3C)cc2c(=O)[nH]1	2325848735	POPZNQRTYUHUBH-NSHDSACASA-N	333.351	1.794	30	50	EDEA	
Cc1oc(NC(=O)CN2CCN(C[C@@H](C)O)[C@@H](C)C2)c(C#N)c1C	229544338	VHFWTNGURPCYEN-NWDGAFQWSA-N	334.420	1.094	30	50	EDEA	
C#CCNC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1ccccc1	253369391	BZPGLTCHYSAHKT-OIISXLGYSA-N	346.452	1.758	30	50	EDEA	
Cc1oncc1CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	128251298	YZVHEVMMSVQIDE-UHFFFAOYSA-N	346.412	1.361	30	50	EDEA	
Cc1noc([C@@H]2CN(C(=O)c3ccc(F)c(C#N)c3)CCN2C)n1	285497814	LZVVPYJTFSDAPW-AWEZNQCLSA-N	329.335	1.518	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC[C@H](Cc2ccccc2)C(=O)O)cn1	614351907	PEQHRWAXGOYVCW-ZDUSSCGKSA-N	345.380	1.175	30	50	EDEA	
Cc1[nH]c(CN(C)CCNc2cc([C@@H]3CCOC3)ncn2)cc1C#N	426408867	ABHFBXHWBXDGBA-CQSZACIVSA-N	340.431	2.033	30	50	EDEA	
C=CCN1C[C@H]2CN(c3cc(CC)nc(N(C)C)n3)C[C@@]2(C(=O)O)C1	1565510618	CFQUUBACPCQKJB-UGSOOPFHSA-N	345.447	1.114	30	50	EDEA	
N#C[C@@H]1CN(/C(O)=N/C[C@H]2CCCS2(=O)=O)C[C@H]1c1ccccc1	330227223	UWDJIMTWNIGSJM-OAGGEKHMSA-N	347.440	1.717	30	50	EDEA	
CNC(=O)[C@]12CCOC[C@H]1CN(c1ncc3c(c1C#N)CCC3)C2	952890929	NVOYJPRLJREMJO-ACJLOTCBSA-N	326.400	1.031	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cc(CN3CCCC3)nn2C)N=N1	2325900994	PRJYUKQJCZRMJV-UHFFFAOYSA-N	328.420	1.711	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc([N+](=O)[O-])o1	245226988	VKYNYPBNPCWUIW-FRVSTRGASA-N	327.296	1.575	30	50	EDEA	
C=CCN1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)C(=O)NC1=S	15012435	MCLQJYLMEVBKEC-XFXZXTDPSA-N	330.365	1.286	30	50	EDEA	
Cc1ccncc1N=C(O)N1CCO[C@H](c2ccnc(N(C)C)n2)C1	328632449	RWCWYYHBXZVDOG-HNNXBMFYSA-N	342.403	1.865	30	50	EDEA	
CCN1C[C@@]2(C[C@@H](O)[C@H](NCc3cc(C#N)n(C)c3)C2)[C@H]1C(C)C	888098010	WYRZAAKGCWOIMZ-NCXUSEDFSA-N	330.476	1.856	30	50	EDEA	
CS(=O)(=O)N1CCN(c2cccc(Br)c2C#N)CC1	168535707	BIMSXIMQCXQFJJ-UHFFFAOYSA-N	344.234	1.402	30	50	EDEA	
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C(=O)OC)cc1	4560511	WBVIVUTVKLVFEB-CQSZACIVSA-N	330.340	1.830	30	50	EDEA	
Cc1noc([C@@H](/N=C(/O)c2cnn3ccncc23)C2CCOCC2)n1	329189348	PROFMUJWSJAACC-AWEZNQCLSA-N	342.359	1.893	30	50	EDEA	
COc1ccc(CN2C[C@@H](C)[C@H](C(=O)N3CCOCC3)C2)cc1C#N	284808467	KNQRKGDGIYFVED-RHSMWYFYSA-N	343.427	1.494	30	50	EDEA	
C[C@H](C(=O)N1CCCCCC1)N1CCN(c2ccc(C#N)cn2)CC1	299033553	IDYNWXZLDSLTEA-MRXNPFEDSA-N	341.459	1.866	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1)[C@@H]1C[C@@H]31	252428496	IAYDKOSTOQHWAU-NPJSOAITSA-N	337.335	1.982	30	50	EDEA	
C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n1CCCOC	5321649	WWAQJDCDJDJFNX-UHFFFAOYSA-N	340.383	1.602	30	50	EDEA	
Cn1nccc1CCNC(=O)C1CCN(c2ccc(C#N)cn2)CC1	1875260486	ZVMQSRCFDWQVOO-UHFFFAOYSA-N	338.415	1.262	30	50	EDEA	
CC(=O)N1CCO[C@@H]2CCN(C(=O)c3ccc(F)c(C#N)c3)C[C@H]21	886034895	CPODNHQAJUEHPL-HZPDHXFCSA-N	331.347	1.159	30	50	EDEA	
C=CCN(Cc1cccc(OC)c1)C(=O)[C@@H](C)N1CCN(C)CC1	55107889	SLVLOBBIOFXJGK-MRXNPFEDSA-N	331.460	1.846	30	50	EDEA	
COC(=O)CCC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	170010339	VCRSTNJQGKYOFW-UHFFFAOYSA-N	333.193	1.878	30	50	EDEA	
NC(=O)c1noc([C@H]2CCCN2C/C(O)=N/Cc2ccccc2)n1	328623288	BWBBGUUEMIJUSN-GFCCVEGCSA-N	329.360	1.462	30	50	EDEA	
C=CCC1(OC)CCN(C(=O)c2cn(C[C@H]3CCCNC3)nn2)CC1	67722962	NQQOHFZYEQWNNY-HNNXBMFYSA-N	347.463	1.475	30	50	EDEA	
C=CCn1nc(C(=O)O)c2c1CC[C@H](N(C)Cc1snnc1C)C2	67673026	DGDCJRKARJBRJT-NSHDSACASA-N	347.444	1.917	30	50	EDEA	
C=C(C)CNC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C	71738589	ADTQIFMBBZGECY-AWEZNQCLSA-N	331.416	1.668	30	50	EDEA	
C=C1CCN(S(=O)(=O)c2ccc(C(=O)OC)c(OC)c2)CC1	281826010	JIZAPUXUIPSVOX-UHFFFAOYSA-N	325.386	1.823	30	50	EDEA	
Cn1nccc1[C@@H]1CCCCN1S(=O)(=O)c1cccnc1C#N	241435150	NLCSLCVNMPNZLD-AWEZNQCLSA-N	331.401	1.603	30	50	EDEA	
C/C(CS(=O)(=O)c1ccc(Cl)cc1)=N/N=C1/NC(=O)CS1	6184038	UFCGBPSDHGZTHQ-NVNXTCNLSA-N	345.833	1.709	30	50	EDEA	
CC1(C)C[C@]1(C#N)NS(=O)(=O)c1sncc1Br	1775992483	SUQDJYJPJBIGKX-SECBINFHSA-N	336.236	1.876	30	50	EDEA	
C#CCN(C(=O)[C@@H]1C[C@H]1c1cccc(F)c1)[C@H]1CCS(=O)(=O)C1	248011192	REYMDNPUIZPIGC-HRCADAONSA-N	335.400	1.578	30	50	EDEA	
C=CCN1CC[C@H](Nc2cccc(C(=O)N3CCC[C@@H](O)C3)c2)C1=O	253419705	GFKNYTXECXNKNW-SJORKVTESA-N	343.427	1.482	30	50	EDEA	
Cn1cc(CN2CCN3C(=O)N(c4ccccc4)C(=O)[C@H]3C2)cc1C#N	365264645	WBKVHBHJRZDJRC-QGZVFWFLSA-N	349.394	1.550	30	50	EDEA	
N#Cc1c(CN2CCC[C@@](O)(Cn3ccnn3)C2)cn2ccccc12	284667093	WTJWOGKRNWPQJV-SFHVURJKSA-N	336.399	1.430	30	50	EDEA	
COC(=O)c1coc(C(=O)[C@H](C#N)c2nnc3n2CCCCC3)c1	185258505	APCYJWPLHLGAIQ-NSHDSACASA-N	328.328	1.874	30	50	EDEA	
Cn1ccnc1[C@@H](O)C1CCN(Cc2cc(C#CCO)cs2)CC1	828644656	SYDAJOVVESTVRV-KRWDZBQOSA-N	345.468	1.771	30	50	EDEA	
N#Cc1ccc(OCCNC(=O)[C@H]2COCCN2C2CCCC2)cc1	193357049	XGJVTVQREQELLS-GOSISDBHSA-N	343.427	1.697	30	50	EDEA	
COCCN1C(=O)C(=O)/C(=C(\C)O)[C@@H]1c1ccc(OC)c(OC)c1	1772492257	LQDJIWCGXDSYAO-IPJDOKCGSA-N	335.356	1.635	30	50	EDEA	
N#Cc1cnc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc1N	13724173	SNMJTLCLCVEFNT-UHFFFAOYSA-N	343.368	1.432	30	50	EDEA	
Cc1ccc(C/N=C(/O)CN2CCO[C@@H](c3nncn3C)C2)cc1	328646674	SUBWKHXCLNMECM-OAHLLOKOSA-N	329.404	1.654	30	50	EDEA	
Cc1nn2c(SC/C(O)=N/C(C3CC3)C3CC3)n[nH]c2nc1=O	329320329	UBFQIHQKXIAHED-UHFFFAOYSA-N	334.405	1.358	30	50	EDEA	
CCc1nnc(N2C[C@@H](OC)[C@H](c3cn(C)nn3)C2)c(C#N)c1CC	886079883	AUCAQEDBFBPNSK-XJKSGUPXSA-N	341.419	1.220	30	50	EDEA	
Cc1nsc(N2CCN(C(=O)C3CCC(N)CC3)CC2)c1C#N	2325795671	SOSTYZICWLMKLZ-UHFFFAOYSA-N	333.461	1.489	30	50	EDEA	
N#Cc1c[nH]c2c(F)ccc(Cl)c2c1=NC[C@]1(O)C[C@H](C(=O)O)C1	2325848917	WEQXNTLMJHHWIP-YJVHSWMSSA-N	349.749	1.958	30	50	EDEA	
COCCN1C[C@@]2(CCCN(c3ccc(C#N)cn3)C2)CCC1=O	77408446	VJGXHRYNYZFPQQ-SFHVURJKSA-N	328.416	1.809	30	50	EDEA	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)c2cccnc2)c1	242302180	YQDKBVAADUOZBB-UHFFFAOYSA-N	349.390	1.569	30	50	EDEA	
C=CCn1c(SCc2n[nH]c(CC)n2)nnc1C1CCNCC1	426653033	XBCXVBZJGHLBHL-UHFFFAOYSA-N	333.465	1.904	30	50	EDEA	
COc1cc(C#N)c(NC(=O)CN2C[C@H](C)O[C@@H](C)C2)cc1OC	19857848	PZTCMSCHWXMBMX-RYUDHWBXSA-N	333.388	1.623	30	50	EDEA	
CCNC(=O)[C@@H]1CCN(C(=O)Nc2ccc(OCC)c(C#N)c2)C1	299795394	MBHOCTHMQLSHTB-GFCCVEGCSA-N	330.388	1.947	30	50	EDEA	
Cc1ccc(C#N)c(N2CCC(CNC(=O)c3ccon3)CC2)n1	826786618	YVLURQYDRSRYJX-UHFFFAOYSA-N	325.372	1.896	30	50	EDEA	
C=CCNC(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl	11998149	VBUWVNDNEZRINP-UHFFFAOYSA-N	328.777	1.322	30	50	EDEA	
CCC[C@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1C#N	132313093	KSZAMEGBZVDORH-LBPRGKRZSA-N	341.820	1.501	30	50	EDEA	
N#C[C@@H]1CN(C(=O)c2cc(Cl)c3c(c2)OCO3)CCN1C1CC1	370970146	VXSLWMMCYBPYKP-GFCCVEGCSA-N	333.775	1.881	30	50	EDEA	
C#CCCC1(CCC(=O)NCC2(N3CCOCC3)CCOCC2)N=N1	952883424	ZKVWWGGHXBNAEN-UHFFFAOYSA-N	348.447	1.340	30	50	EDEA	
C=CCN1C(=S)N(c2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@H]21	4757613	RKLMPWGQJFBBBL-CHWSQXEVSA-N	326.418	1.584	30	50	EDEA	
CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O	8214457	LWZFANDGMFTDAV-BURFUSLBSA-N	346.464	1.932	30	50	EDEA	in-man
CO[C@@H]1C[C@@H](c2nncn2C)N(CCOc2ccc(C#N)cc2)C1	344563108	FYUFOXRZEGSAAM-CVEARBPZSA-N	327.388	1.528	30	50	EDEA	
CCCCN(CC#Cc1ccccc1)C(=O)Cn1nc(O)ccc1=O	55255209	KKOYBLPVJWNPAP-UHFFFAOYSA-N	339.395	1.629	30	50	EDEA	
Cc1nc(CCN(C)/C(O)=N/c2nc(Cc3ccccc3)n[nH]2)no1	48194524	ZBSYPRHMMOLWLJ-UHFFFAOYSA-N	341.375	1.807	30	50	EDEA	
COc1ccc2c(c1)OC[C@]1(CO)CN(c3ccc(C#N)cn3)C[C@H]21	95529972	TZAXSQWOQVURNB-VQIMIIECSA-N	337.379	1.937	30	50	EDEA	
N#Cc1cc2n(n1)CCCN(Cc1cccc(OCC(N)=O)c1)C2	826805811	YTGLEZKERUVYDM-UHFFFAOYSA-N	325.372	1.025	30	50	EDEA	
Cn1cnnc1[C@@H]1C[C@@H](O)[C@@H](CNc2ccc(Cl)c(C#N)n2)C1	685940778	ICGLEORLFUMTHT-OPQQBVKSSA-N	332.795	1.702	30	50	EDEA	
CN(C)CCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	169794587	KDABIGMFEYWURZ-UHFFFAOYSA-N	332.253	1.667	30	50	EDEA	in-vitro
CC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4cc(C#N)cn4C)[C@@H]2CC(=O)N13	1857739621	XTEIYUXAFIHXKZ-DAYGRLMNSA-N	342.399	1.095	30	50	EDEA	
CO[C@@H]1C[C@@H](COc2cccnc2)N(C(=O)c2cc(C#N)cn2C)C1	1775957002	QAEFWPUCTZEGCQ-GOEBONIOSA-N	340.383	1.600	30	50	EDEA	
C=CCNC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	2959928	CIDDHIFTUJZVMP-UHFFFAOYSA-N	347.234	1.517	30	50	EDEA	
C#CCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	2975157	IQBGJHCFEDIIKO-UHFFFAOYSA-N	344.392	1.306	30	50	EDEA	
O/C(=N/CCc1ccc2ccccc2n1)N1CCN2CCOC[C@@H]2C1	329800490	YHUDNQNCXNTISO-KRWDZBQOSA-N	340.427	1.708	30	50	EDEA	
N#Cc1cc(F)ccc1CN1CCC[C@H](c2n[nH]cc2C(N)=O)C1	372278803	UNTCIFOTUNOVIU-LBPRGKRZSA-N	327.363	1.899	30	50	EDEA	
C[C@H](O)[C@@H]1CCN(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)C1	612362573	FPQVJLKQSXCUJY-DZGCQCFKSA-N	343.431	1.334	30	50	EDEA	
N#CC1(CN2C[C@@H](C(=O)N3CCC(O)CC3)[C@H](C(F)(F)F)C2)CC1	888103179	MUMQNYYGKACWET-CHWSQXEVSA-N	345.365	1.384	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cn3c(n2)CCC[C@H]3C(=O)OC)N=N1	2325891620	QSBLVOLYCIUKLV-ZDUSSCGKSA-N	343.387	1.629	30	50	EDEA	
C=CCN(CC=C)C(=O)CN1CCN(CC2CCN(C)CC2)CC1	65393493	IKQGCAHCEAFKOK-UHFFFAOYSA-N	334.508	1.146	30	50	EDEA	
N#C[C@@H]1CN(C(=O)NC[C@@H]2CNCCCO2)C[C@H]1c1ccccc1	333679960	OPDVSAZOWLKZEQ-IKGGRYGDSA-N	328.416	1.314	30	50	EDEA	
CC(C)n1cc([C@]2(O)CCN(c3nc4c(cc3C#N)CCC4)C2)nn1	284636076	UJCHRMBYCZWGSQ-SFHVURJKSA-N	338.415	1.712	30	50	EDEA	
CSc1ncc(I)c(NCC#CCO)n1	1337636772	ISRVSIMXHWTQBR-UHFFFAOYSA-N	335.170	1.211	30	50	EDEA	
Cn1ccnc(N2CCC[C@H](Nc3ncc(C#N)cc3Cl)C2)c1=O	275529531	FSMJIHWRYSDVQA-LBPRGKRZSA-N	344.806	1.781	30	50	EDEA	
CC#CC(=O)N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1	15074482	BRCJUHWOPYEMLJ-GOSISDBHSA-N	329.419	1.962	30	50	EDEA	
CCC1(CC)[C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)[C@@H](C)[C@H]1OC	252477091	HYEOFLISMUSCOK-RAIGVLPGSA-N	334.420	1.207	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN([C@@H](C)c3nc(C)no3)CC2)N=N1	952883216	XYMNRQZKSWPTQJ-ZDUSSCGKSA-N	344.419	1.939	30	50	EDEA	
C[C@H]1OCC[C@@]1(F)C(=O)N1CC2(C1)CN(c1cccc(F)c1C#N)C2	1875406533	GQHYJKHIDPLTBR-XIKOKIGWSA-N	347.365	1.863	30	50	EDEA	
Cc1ccc(C#N)c(NC[C@@H]2OCCN(C)[C@H]2c2ccnn2C)n1	886081966	MPAACFIHLNBRIA-HOTGVXAUSA-N	326.404	1.479	30	50	EDEA	
C=C(C)[C@H](NS(=O)(=O)[C@@H]1COC[C@H]1O)c1ccc(F)c(F)c1	914389622	WOPJZSXVOFJPBV-MCIONIFRSA-N	333.356	1.261	30	50	EDEA	
O=C1CC(c2cccs2)CC(=O)C1=CNCCN1CCNCC1	100027654	FTCBNFDTFOYQNE-UHFFFAOYSA-N	333.457	1.142	30	50	EDEA	
C=CCn1cc(CN2CCC(C(=O)N[C@@H](C)COC)CC2)c(C)n1	55403446	LKKFDRDOLWMNPJ-AWEZNQCLSA-N	334.464	1.741	30	50	EDEA	
CCCSc1n[nH]c(/N=C(\O)Cn2ncc(N(C)C)cc2=O)n1	23398230	OJNQODFPUAPJNL-UHFFFAOYSA-N	337.409	1.218	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)N2CCCN(C[C@H]3CCCO3)CC2)c1	247638520	FPJPTPVVKZJMQC-MRXNPFEDSA-N	349.456	1.434	30	50	EDEA	
NC(=O)COc1ccc(/C=N/n2c(S)nnc2C(F)(F)F)cc1	2808410	PEDWUKYTYMSDJV-YAXRCOADSA-N	345.306	1.332	30	50	EDEA	
Cc1noc([C@H]2CN(C(=O)c3ccc(C#N)c(C)n3)CCN2C)n1	284543587	DZQXGTFWVSURIK-CQSZACIVSA-N	326.360	1.082	30	50	EDEA	
CCCCN/C(N)=N/CCNC(=O)c1ccc(Br)cc1	264134372	ZGNHRQUFVQYGOT-UHFFFAOYSA-N	341.253	1.883	30	50	EDEA	
C#CC1(CNC(=O)NS(=O)(=O)c2cc(F)c(OC)cc2F)CC1	1875330978	KEHHUJCVTGDOOO-UHFFFAOYSA-N	344.339	1.375	30	50	EDEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cccc(OC)c1	101773485	BIUXZEVTMVMYQA-HICWGWBUSA-N	343.379	1.951	30	50	EDEA	
COCCCN1C(=O)CC[C@H]2CN(c3cccc(C#N)n3)CC[C@H]21	72427945	FLWZCKJRHZNZIL-GOEBONIOSA-N	328.416	1.807	30	50	EDEA	
CC#CC(=O)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1	283086248	FBIRWNWOHQEHHV-UHFFFAOYSA-N	332.400	1.380	30	50	EDEA	
C=CCN(C(=O)C1CCC(C(=O)O)CC1)[C@@H]1CCS(=O)(=O)C1	262992590	VRGMODYWRVPZJW-WXRRBKDZSA-N	329.418	1.079	30	50	EDEA	
N#Cc1ccccc1OCCN1CCC[C@@](O)(Cn2ccnn2)C1	284462214	CUNMVIBLOQNTCK-KRWDZBQOSA-N	327.388	1.056	30	50	EDEA	
CN(C(=O)c1c[nH]c(C#N)c1)[C@@H]1CCN(c2ccccc2F)C1=O	181293915	NUBYQMZNGSYOKL-OAHLLOKOSA-N	326.331	1.903	30	50	EDEA	
COCc1ccc(OC)c(S(=O)(=O)NCc2ccnc(C#N)c2)c1	1365473455	NHERIPKJSOFEKJ-UHFFFAOYSA-N	347.396	1.587	30	50	EDEA	
CC(=O)c1c(C)nc(C)nc1SC[C@]1(C#N)C[C@H]1S(C)(=O)=O	952991564	AHIIZYMYLLEYLG-BXUZGUMPSA-N	339.442	1.715	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H](Cc2cn(C)nc2C)C(=O)OC)N=N1	2325892824	IADYYXWBCDULNI-AWEZNQCLSA-N	345.403	1.285	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2C[C@H]2c2cccnc2)cc1	136032415	GSFJUJYOZTVWKH-LSDHHAIUSA-N	327.365	1.562	30	50	EDEA	
CCCCCCCC[C@H](O)CCC(=O)NCC(=O)N1CCOCC1	253407820	LXQKITVYIIEHNT-INIZCTEOSA-N	342.480	1.853	30	50	EDEA	
Cn1cc(N2CC[C@H](NC(=O)c3cc(C#N)ccc3Cl)C2)cn1	375763906	OLZPHMNEJJENSO-LBPRGKRZSA-N	329.791	1.954	30	50	EDEA	
N#C[C@H]1CN(C(=O)c2cccnc2N2CCCC2)CCN1C1CC1	370989869	GBFLYQACYNBJCG-HNNXBMFYSA-N	325.416	1.494	30	50	EDEA	
C=CCN(C(=O)Cc1nc(C)sc1C)[C@H]1CCS(=O)(=O)C1	178121571	ADTTYGAMFKYDBY-LBPRGKRZSA-N	328.459	1.504	30	50	EDEA	
C=CC[C@]1(CO)CCCN(c2ncc(F)c(N3CCOCC3)n2)C1	91943309	IFWQRYSIUQEVCX-KRWDZBQOSA-N	336.411	1.607	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCC(C[C@H]3OCC[C@H]3C(N)=O)CC2)cc1	952886423	NPTIFJUJODQJTQ-IAGOWNOFSA-N	341.411	1.691	30	50	EDEA	
C[C@@H]1CCC[C@H]1CS(=O)(=O)N1CCN(c2ccc(C#N)cn2)CC1	1875289855	UTTSJYZMWWNXNX-ZBFHGGJFSA-N	348.472	1.841	30	50	EDEA	
OC[C@@]1(/N=C(/O)c2ccc(Cl)c(N3CCN=C3O)c2)CCOC1	329473238	ZRDOIEHNZOEELG-HNNXBMFYSA-N	339.779	1.530	30	50	EDEA	
CCn1cc([C@H]2OCCC[C@@H]2N/C(O)=N/Cc2nc(C)no2)cn1	328617239	CNLREUYIXXRDPK-GXTWGEPZSA-N	334.380	1.518	30	50	EDEA	
CCC/C(NCC(=O)O)=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O	61878107	DDVNUZYAYWZURF-CNELAYHGSA-N	325.361	1.072	30	50	EDEA	biogenic
Cc1nsc(N2CCC[C@@H](CNC(=O)[C@H]3CCCN3)C2)c1C#N	333572166	SBQUUPGSSUOARL-GXTWGEPZSA-N	333.461	1.408	30	50	EDEA	
C=CCN1C[C@@H](C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)CCC1=O	244605555	FATQDPLIPCVKGM-KKUMJFAQSA-N	331.420	1.303	30	50	EDEA	
CC1(CCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)N=N1	257354897	DYNYVLFTFJHMCW-UHFFFAOYSA-N	338.364	1.232	30	50	EDEA	
N#Cc1cccc(CN2CCC(CNC(=O)c3cnccn3)CC2)c1	952975933	YAUIYJVNGPYDJN-UHFFFAOYSA-N	335.411	1.990	30	50	EDEA	
C=CCN1C[C@H]2CN(C(=O)Cc3ccc(C)c(F)c3)C[C@@]2(C(=O)O)C1	1565525466	OPLIGLJAGHXWLC-KXBFYZLASA-N	346.402	1.708	30	50	EDEA	
N#Cc1cnc2ccc(OC(F)F)cc2c1N1CC[C@H](NC(N)=O)C1	270724148	PBIFETYFXDWUKD-JTQLQIEISA-N	347.325	1.955	30	50	EDEA	
C=CC[C@@H](CO)NC(=O)CNC(=O)c1cc(-c2ccccc2)on1	170594847	XKDDHGANKBRDBZ-ZDUSSCGKSA-N	329.356	1.125	30	50	EDEA	
CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1c[nH]c2ccccc12	4689595	QSWKUGOQUKIASB-KEBDBYFISA-N	344.371	1.388	30	50	EDEA	
C#CCN1CCC(N[C@@H]2CN(Cc3ccccc3)CC[C@H]2CO)CC1	252477311	LTTYGLMKHHQGSQ-PZJWPPBQSA-N	341.499	1.557	30	50	EDEA	
Cc1cccc(N=C(O)[C@@H]2CCCN(C(=O)c3cn(C)nn3)C2)n1	330128350	JLBJKEVJSQNKAC-GFCCVEGCSA-N	328.376	1.659	30	50	EDEA	
C[C@H]1CN(C(=O)Cn2cc(NC(=O)CC(C)(C)C#N)cn2)C[C@@H](C)O1	253425319	CTSDUGLTYUOJAK-BETUJISGSA-N	347.419	1.397	30	50	EDEA	
COCCOc1ccc(C#N)cc1NC(=O)N1CC[C@](C)(C(=O)O)C1	263041181	LYLPEMBRNAXZCJ-KRWDZBQOSA-N	347.371	1.912	30	50	EDEA	
C=CCN1C[C@@H](C(=O)N2CCC(c3ccnc(C)n3)CC2)CCC1=O	221422336	VKTRSOOHBSIBRO-INIZCTEOSA-N	342.443	1.916	30	50	EDEA	
C=CCN1C[C@@H](C(=O)Nc2ccccc2CN2CCOCC2)CC1=O	952961082	HVUXVPZGSOZNMC-INIZCTEOSA-N	343.427	1.492	30	50	EDEA	
C#C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)[C@@H]1CCOC1	170616411	RMNWZQXHXNXFNC-ZWNOBZJWSA-N	344.230	1.766	30	50	EDEA	
C=CCOCC(=O)N1CCC2(CC1)C[C@@H](O)c1nn(C(C)C)cc1O2	1875394447	JFFUZWDXJCBIMC-CQSZACIVSA-N	349.431	1.844	30	50	EDEA	
C=CCNC(=O)NC(=O)CN(C)[C@H]1CCO[C@@H](c2ccc(F)cc2)C1	348800199	HBGSJMNSLGXVME-JKSUJKDBSA-N	349.406	1.989	30	50	EDEA	
C=CCN(Cc1ccccc1Cl)C(=O)c1cc(=O)n(C)c(=O)n1C	55358307	RVJOCSRTRULOLL-UHFFFAOYSA-N	347.802	1.566	30	50	EDEA	
N#Cc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CCCn2ncnc21	125953340	QUAZNPAGVSLQEH-NSHDSACASA-N	337.792	1.617	30	50	EDEA	
COc1ccc(N2C[C@@H](NC(=O)c3ccc(C#N)nc3)CC2=O)cc1	252509688	YTLFYHIQYTYFNM-AWEZNQCLSA-N	336.351	1.497	30	50	EDEA	
COC[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CCO1	183734524	XUTGHCVBBGOGSD-NSHDSACASA-N	330.793	1.248	30	50	EDEA	
C[C@H]1C(=O)NCCCN1S(=O)(=O)c1cccc(Cl)c1C#N	190983444	PCLOLLZMPUJDBB-VIFPVBQESA-N	327.793	1.111	30	50	EDEA	
CC(C)Oc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1	5825628	TZCLAFHHBLUOCC-GGNJANJASA-N	335.385	1.870	30	50	EDEA	
Cc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccc3)CN2)cc1	19324238	VSXAVORPUGWWMJ-UHFFFAOYSA-N	344.440	1.650	30	50	EDEA	
Cc1c[nH]c(C#N)nc1=N[C@@H]1C[C@@H](Cn2cc(Cl)cn2)C[C@H]1O	1875399493	XWAIHIAIVOJCLM-RAIGVLPGSA-N	332.795	1.180	30	50	EDEA	
CCN(C[C@@H](C)C#N)S(=O)(=O)NCC1CC(C(F)(F)F)C1	2325782849	KGDYHYBPLSLWDF-WHXUTIOJSA-N	327.372	1.891	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H](Cc2cncs2)C(=O)OC)N=N1	2325892400	LYPLTIDFIFSVLC-LBPRGKRZSA-N	334.401	1.699	30	50	EDEA	
C#CCCC1(CCC(=O)Nc2cn(C)nc2C(=O)N2CCC2)N=N1	2325892986	ZXAHPNWGSRZDRM-UHFFFAOYSA-N	328.376	1.560	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)Nc2ccc3[nH]nnc3c2)c([N+](=O)[O-])c1	130807374	FSALHZSELRLYHO-UHFFFAOYSA-N	344.312	1.539	30	50	EDEA	
COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccccc2O)c1	17070696	ZXSOBZOMISKVEX-YBEGLDIGSA-N	336.369	1.722	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)N2CCSC[C@H]2CO)c1Cl	1364810151	PFSPFWJJKVJSJZ-SNVBAGLBSA-N	332.834	1.310	30	50	EDEA	
C[C@@]1(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)CCCCO1	82100054	FDPARKLIXQXJMA-SFHVURJKSA-N	327.384	1.693	30	50	EDEA	
N#Cc1ccc(C(=O)N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)c(F)c1	1857718193	CKBHSAGAACAUIY-GRDNDAEWSA-N	329.375	1.679	30	50	EDEA	
COc1ncc(C)cc1N=C(O)N1CCOC[C@H]1c1nnc(C)o1	328634517	UBBDHRBTIFQJRE-LBPRGKRZSA-N	333.348	1.709	30	50	EDEA	
Cc1ccc([N+](=O)[O-])c(C(=O)N(C)CCCc2n[nH]c(N)c2C#N)c1	225547617	ARXRUSDOGOAYGN-UHFFFAOYSA-N	342.359	1.785	30	50	EDEA	
C=CCn1ncc(CN2CCC[C@@H](CNC(=O)C(F)F)C2)c1C	67841722	QCJFHASKRGHGKT-ZDUSSCGKSA-N	326.391	1.971	30	50	EDEA	
CN(C[C@@H]1COc2ccccc2O1)C(=O)C1=CC(=O)CC(C)(C)O1	67688809	YVCJTCGMPQEDIW-CYBMUJFWSA-N	331.368	1.937	30	50	EDEA	
Cn1nccc1[C@H](O)c1cc2n(n1)CCCN(c1ncccc1C#N)C2	218641767	BRULYZIYIWMRCT-QGZVFWFLSA-N	349.398	1.375	30	50	EDEA	
CCn1ccnc(N2CCC(N/C(O)=N/Cc3ccoc3)CC2)c1=O	328625554	DGFDIOXPPPMLIF-UHFFFAOYSA-N	345.403	1.529	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1CCN(Cc2cccs2)CC1	331149290	IXZDHFQRJFUHKZ-UHFFFAOYSA-N	348.453	1.521	30	50	EDEA	
COc1ccccc1N1CC[C@@H](NC(=O)c2ccc(C#N)nc2)C1=O	157397376	RCXJWJMOXYVORM-CQSZACIVSA-N	336.351	1.497	30	50	EDEA	
COc1ccc(CN2CCN(C)[C@H](c3nc(C)no3)C2)cc1C#N	285441779	IWMHLSJLBVNCOC-HNNXBMFYSA-N	327.388	1.747	30	50	EDEA	
Cc1cc(NC(=O)[C@@H]2CN(c3ccccn3)C[C@H]2C)nn1CCC#N	408473620	DJCJGXQGUFRNCN-UKRRQHHQSA-N	338.415	2.211	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CCCN(C(=O)[C@@H]3CCOC3)CC2)n1	1772808048	FWZSNKDWZDGQAZ-OAHLLOKOSA-N	328.416	1.645	30	50	EDEA	
CN(C)C1CCN(C(O)=Nc2cccn(CC(F)(F)F)c2=O)CC1	330933552	DMOAWPDOXDKFCX-UHFFFAOYSA-N	346.353	1.982	30	50	EDEA	
CN(C)[C@@H]1CN(CCCOc2cccc(C#N)c2)C[C@@H]1n1ccnn1	859755241	GBQHDLYQXBJPRE-MSOLQXFVSA-N	340.431	1.406	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(C(=O)CN3CCCC3)CC2)N=N1	952881633	QOQWURKBXZMVSG-UHFFFAOYSA-N	345.447	1.109	30	50	EDEA	
C=CCn1nnnc1SCC(=O)Nc1ccc(OC)c(OC)c1	8022587	NMKKVUQWMKBDAX-UHFFFAOYSA-N	335.389	1.607	30	50	EDEA	
N#Cc1ccc(F)c(CNC(=O)[C@H]2CC(=O)N(c3ccccn3)C2)c1	376664908	SAHBRISJDNDXOR-AWEZNQCLSA-N	338.342	1.762	30	50	EDEA	
CCN1CCO[C@H](CN2CCN(c3nc(C)ccc3C#N)CC2)C1	378330299	GJSBWYAQVPTBAT-KRWDZBQOSA-N	329.448	1.104	30	50	EDEA	
Cc1nc([C@@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)n[nH]1	584887449	CBSSDSZMGZPKDF-CYBMUJFWSA-N	342.399	1.848	30	50	EDEA	
Cn1cc([C@H]2OCC[C@@H]2NS(=O)(=O)Cc2cccc(C#N)c2)cn1	189194036	CXTSDPIQCUPELE-JKSUJKDBSA-N	346.412	1.241	30	50	EDEA	
Cc1nc(N2CC[C@H](O)[C@@]3(CCCNC3=O)C2)c(C#N)c(C)c1C	1857684483	PJNMMYGGOMZHIZ-MAUKXSAKSA-N	328.416	1.346	30	50	EDEA	
C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1	8074921	FOLIITYLFLGGHT-CYBMUJFWSA-N	338.429	1.398	30	50	EDEA	
COCC1(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C#N)cc2)CC1	223184133	DXWJRSQTGIQSIE-HZPDHXFCSA-N	330.384	1.637	30	50	EDEA	
COc1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2)c(OC)c1	32577588	KIDGDYXYFOUAFW-YBEGLDIGSA-N	336.369	1.722	30	50	EDEA	
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	5745505	LLKOBDMZUFMMHW-UHFFFAOYSA-N	332.385	1.209	30	50	EDEA	
CN1C(=O)C[C@@H](/N=C(/O)CNC(=O)c2ccc(C(C)(C)C)cc2)C1=O	328590148	UVFUAWJWLWZFRX-CYBMUJFWSA-N	345.399	1.428	30	50	EDEA	
C#Cc1cccc(N[C@H](C)C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)c1	1875273694	FXEQWKKCORMANG-MNEFBYGVSA-N	341.455	1.526	30	50	EDEA	
N#Cc1ccc(C(=O)N[C@@H]2C[C@H](Cn3ccnc3)C[C@H]2O)cc1Cl	1875402309	FKIUQVFVCKEZAV-IUIKQTSFSA-N	344.802	1.978	30	50	EDEA	
C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1	6702500	JZRKZLKWUXZVND-UHFFFAOYSA-N	338.429	1.542	30	50	EDEA	
COCc1noc(CCn2ccc3nc(OC)c(C#N)cc3c2=O)n1	67834239	YIPJWWXVDKLCRC-UHFFFAOYSA-N	341.327	1.049	30	50	EDEA	
Cc1[nH]c(CN(C)CCNc2cc([C@H]3CCOC3)ncn2)cc1C#N	426408866	ABHFBXHWBXDGBA-AWEZNQCLSA-N	340.431	2.033	30	50	EDEA	
Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(F)(F)F)ccc1C#N	411052323	ONVOGUPMWGBQHH-WFFHOREQSA-N	325.290	2.556	30	50	EDEA	
C#Cc1cccc(N(Cc2ccncc2)C(=O)Cn2ncn(C)c2=O)c1	193555774	KKJGBDKDTKTMNO-UHFFFAOYSA-N	347.378	1.192	30	50	EDEA	
Cn1ccc(N2CC[C@H](N[C@H]3C[C@H](c4ccc(C#N)cc4)C3)C2=O)n1	2325777352	YRXWYZPOQYJBJL-ULQDDVLXSA-N	335.411	1.933	30	50	EDEA	
CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@]12C(=O)Nc1ccccc12	50047	APQHPFUIHOBYJN-GOSISDBHSA-N	342.351	1.503	30	50	EDEA	biogenic
COc1cc(C#N)ccc1CN1CCC[C@H]1c1nc(C(N)=O)no1	328624818	CPPJFWMIAZKIBF-LBPRGKRZSA-N	327.344	1.386	30	50	EDEA	
CO[C@@H]1C[C@@H](CO)N(Cc2cc(C#N)ccc2Br)C1	284677371	RIDRVSWJDRFKAC-QWHCGFSZSA-N	325.206	1.902	30	50	EDEA	
CN1C(=O)/C(=N/N=C/c2ccccc2OCC(=O)O)c2ccccc21	5005509	HCQJOCQEWHUIBU-HPCQOMFASA-N	337.335	1.950	30	50	EDEA	
COc1ncc(C)cc1N=C(O)N1C[C@@H](O)C[C@@H]1c1nc(C)no1	328625655	KXAXYXANNSRUQS-CMPLNLGQSA-N	333.348	1.443	30	50	EDEA	
Cn1ccnc1N1CCC(/N=C(/O)[C@H]2CCc3n[nH]cc3C2)CC1	328772942	RPLFKUIWLZZIBM-LBPRGKRZSA-N	328.420	1.874	30	50	EDEA	
C#CCCC1(CCC(=O)NC2CCN(c3ncccn3)CC2)N=N1	952881025	JTBMEEHTUIMRDT-UHFFFAOYSA-N	326.404	1.917	30	50	EDEA	
CS(=O)(=O)[C@@H]1CCCN(Cc2ccc(C#Cc3cn[nH]c3)cc2)C1	1775985242	JHFJYWRBLVRVQI-GOSISDBHSA-N	343.452	1.819	30	50	EDEA	
COCc1nc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cs1	2325863678	SPGCQDFQJABYMO-UHFFFAOYSA-N	334.386	1.184	30	50	EDEA	
CCCN(CC#Cc1ccccc1)C(=O)CN1CCC(C(N)=O)CC1	55227234	GYUQUPYACORRPN-UHFFFAOYSA-N	341.455	1.474	30	50	EDEA	
C=CCn1ncc(CN2CCc3nc(C)n(C)c(=O)c3CC2)c1C	65386767	XIVXKRHELKHSBK-UHFFFAOYSA-N	327.432	1.380	30	50	EDEA	
Cn1cnc2c(c1=O)CCN(/C(O)=N/[C@@H]1COc3ccccc31)C2	328627169	MNEQWJPHIIGQSC-CQSZACIVSA-N	326.356	1.186	30	50	EDEA	
Cc1nc([C@@H]2CCCN2S(=O)(=O)N(C)C[C@@H](C)C#N)cs1	253397218	VLFAXUAPBYLMSI-GWCFXTLKSA-N	328.463	1.925	30	50	EDEA	
COc1cccc(F)c1N=C(O)N1CCN(C[C@@H](C)O)C[C@H]1C	330583201	VDBDTYIZRFJKKW-VXGBXAGGSA-N	325.384	1.767	30	50	EDEA	
C[C@@H]1CCN(CC(=O)N2CCN(c3ccccc3C#N)CC2)C1=O	95525065	MJFVQGRNAQTARR-CQSZACIVSA-N	326.400	1.075	30	50	EDEA	
Cc1cc(C#N)c(N2CCN([C@H]3CN4CCC3CC4)CC2)nc1C	670436999	UCIZACOXCKUUAR-SFHVURJKSA-N	325.460	1.786	30	50	EDEA	
COc1cccc(/C=N/[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2C)c1O	760990980	UOAIZAFLAWPUGB-IRFKBVEBSA-N	342.399	1.834	30	50	EDEA	
N#Cc1cc(F)c(C(=O)NCCn2c(=O)[nH]c3ccccc32)c(F)c1	127276878	OLBCGHPEVKTEMT-UHFFFAOYSA-N	342.305	1.909	30	50	EDEA	
C=CCOc1ccc(CN2CC[C@@H](O)C[C@H]2C(=O)OC)cc1OC	247918285	XBLGYRCEDWADLE-CABCVRRESA-N	335.400	1.758	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@]2(C(=O)O)COc3ccccc3C2)N=N1	952883453	ZXOMQQOLZFTAEA-QGZVFWFLSA-N	341.367	1.917	30	50	EDEA	
Cc1cc(O)nc(N2CC[C@H](Nc3cc(C#N)ccc3[N+](=O)[O-])C2)n1	952993557	YYMXLDKVAAZBQT-LBPRGKRZSA-N	340.343	1.961	30	50	EDEA	
C[C@H]1C[C@@H]1C(=O)NC[C@H]1COCCN(C(=O)c2csc(C#N)c2)C1	1875406671	JOTSIAZCMJEZNJ-ZOWXZIJZSA-N	347.440	1.481	30	50	EDEA	
Cc1cccc(OCCN(C)S(=O)(=O)c2cccnc2C#N)c1	225438629	ZSWDDQRDUQHKBB-UHFFFAOYSA-N	331.397	1.961	30	50	EDEA	
CC(C)CN(CC#Cc1ccccc1)C(=O)CCNS(C)(=O)=O	55041999	RXSKVQWVJYQLMI-UHFFFAOYSA-N	336.457	1.462	30	50	EDEA	
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	24609568	LGAHVRBDOAWJSE-UHFFFAOYSA-N	340.420	1.670	30	50	EDEA	
C#CCNC(=O)CN(C)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O	241135387	JOXRNOITLJRPKB-HIFRSBDPSA-N	327.211	1.633	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)N2CCSC[C@@H]2CO)c1Cl	1364810149	PFSPFWJJKVJSJZ-JTQLQIEISA-N	332.834	1.310	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NCCN2CCCC[C@@H]2CO)cc1	828710769	CLZJNDCMODKQBD-GOSISDBHSA-N	344.455	1.386	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NCC[C@@H]2CCCNC2)cc1Cl	168976550	QUMJVMNAHHJBFC-NSHDSACASA-N	327.837	1.880	30	50	EDEA	
C=CCNC(=O)N1C[C@@H]2OC(=O)N(CCc3ccc(OC)cc3)[C@@H]2C1	208584355	KCJVLJPYXXKKND-CVEARBPZSA-N	345.399	1.638	30	50	EDEA	
O=C(N[C@H]1CCN(C(=O)C#CC2CC2)C1)c1ccc(-c2cn[nH]c2)cc1	938259464	LHTLRKFYVAMVOF-SFHVURJKSA-N	348.406	1.821	30	50	EDEA	
CC(C)(C#CC#CC(C)(C)N1CCC(=O)CC1)N1CCC(=O)CC1	12381151	VJJLWTIUAYCRDS-UHFFFAOYSA-N	328.456	1.880	30	50	EDEA	
O=C(O)/C(O)=C(\C(=O)c1ccccn1)[C@H]1CC(c2ccccn2)=NN1	407986238	GBVDNEDFMLSACG-ZPTIMJQQSA-N	338.323	1.322	30	50	EDEA	
Cc1nnc([C@H]2CN(C(O)=Nc3cnc4c(c3)CCC4)CCO2)o1	328635178	UQGWGDFURGMKRE-CQSZACIVSA-N	329.360	1.881	30	50	EDEA	
C[C@H](NS(C)(=O)=O)C(=O)N1CCC[C@H]1[C@@H](C#N)c1ccccc1	330519806	ZDHUHLSVNCQFSV-QEJZJMRPSA-N	335.429	1.222	30	50	EDEA	
CCc1nccn1[C@H]1CCCN(S(=O)(=O)N(C)C[C@H](C)C#N)C1	241383157	MSXHZDUCRMEBSO-KGLIPLIRSA-N	339.465	1.419	30	50	EDEA	
Cc1cc(OCC(=O)Nc2nc(C#N)c(C#N)[nH]2)ccc1[N+](=O)[O-]	408515492	MNSKIPLKAPLIRA-UHFFFAOYSA-N	326.272	1.387	30	50	EDEA	
C#CCCC1(CCC(=O)NC2CCN(C[C@H]3CCOC3)CC2)N=N1	952881637	PDGLGTWCUGGDBA-OAHLLOKOSA-N	332.448	1.959	30	50	EDEA	
CO[C@H]1CCCCN(CC(=O)N2CCc3cc(C#N)ccc32)C1=O	886078237	QLUSQTXVQNBOEN-INIZCTEOSA-N	327.384	1.475	30	50	EDEA	
CC(=O)N1C[C@H](NC(=O)c2cc(C#N)c[nH]2)CC[C@H]1C(F)(F)F	886035051	WSGLWOGSZCENOF-PWSUYJOCSA-N	328.294	1.558	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2CCC(=O)N(c3cnn(C)c3)C2)N=N1	2325887428	QHDUURRZCGSPAT-ZDUSSCGKSA-N	342.403	1.245	30	50	EDEA	
CCc1nnc2n1CCN(C1CN(Cc3cc(C#N)cs3)C1)C2	328651050	VUTDOQTXNCTGAY-UHFFFAOYSA-N	328.445	1.474	30	50	EDEA	
COc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2ccnn2C)cc1C#N	284390863	AIWJCNYHTMGNQL-RDTXWAMCSA-N	339.399	1.410	30	50	EDEA	
N#Cc1cc(F)ccc1CS(=O)(=O)N1[C@H]2CC[C@H]1[C@H](C(=O)O)C2	263452084	AVUMDXDBYHAYKH-MJBXVCDLSA-N	338.360	1.465	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NCc2noc([C@@H]3CCCO3)n2)o1	952975587	FPAINGNBMHXDRY-ZDUSSCGKSA-N	345.355	1.567	30	50	EDEA	
C(=N/N=C(/c1ccccc1)C12CN3CN(CN(C3)C1)C2)\c1cccnc1	19326460	VXXHQSNZFPEMSL-QOXGVJFRSA-N	346.438	1.711	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(Cc2cc(F)ccc2C#N)C1	888077205	SDRLSGYHMHUOIO-QGZVFWFLSA-N	329.379	1.395	30	50	EDEA	
C=CCN1C[C@H](C(=O)NCc2ccc(N3CCCC3=O)cc2)CC1=O	65507976	SBZGUSUUHMMBAA-OAHLLOKOSA-N	341.411	1.464	30	50	EDEA	
CC(=O)N(C)c1cccc(N=C(O)N2CCN3CCOC[C@@H]3C2)c1	328587351	GFCDPVHTZDDFNK-INIZCTEOSA-N	332.404	1.231	30	50	EDEA	
CS(=O)(=O)[C@H]1CCN(/C(O)=N/Cc2ccc3c(n2)CCCC3)C1	328722707	SBILLLJRKUEDPK-AWEZNQCLSA-N	337.445	1.493	30	50	EDEA	
CN(CCC#N)C(=O)CCN1C[C@@H](O)C[C@H]1c1ccc(F)c(F)c1	253394648	IPIAIUFEOPXADS-BBRMVZONSA-N	337.370	1.835	30	50	EDEA	
CN1C[C@H]2CN(c3nc4c(cc3C#N)CCCC4)C[C@@]2(C(=O)O)C1	96152525	AAUZNFUCWGJIPX-KSSFIOAISA-N	326.400	1.285	30	50	EDEA	
OCC#Cc1csc(CN2CCCC[C@H]2CN2CCOCC2)c1	828644570	FNRIAYITDRAVGD-KRWDZBQOSA-N	334.485	1.779	30	50	EDEA	
C#C[C@@H](COC)NS(=O)(=O)c1cc(C)ccc1Br	170603608	FRDUHYFIKRMAAU-JTQLQIEISA-N	332.219	1.684	30	50	EDEA	
N/C(=N\OC(=O)N1CCOCC1)c1ccc(Br)cc1	13497516	CCXSXGXXIGHRHJ-UHFFFAOYSA-N	328.166	1.538	30	50	EDEA	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	13534477	IXORZMNAPKEEDV-DRDHDXLPSA-N	346.379	1.027	30	50	EDEA	in-vitro
N#Cc1ccc(C(=O)N[C@H]2C[C@@H](Cn3ccnc3)C[C@@H]2O)cc1Cl	1857531295	FKIUQVFVCKEZAV-RLCCDNCMSA-N	344.802	1.978	30	50	EDEA	
Cc1cc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)c2c[nH]c(C#N)c2)on1	328636891	OHZBGPKSSCMSLZ-ZFWWWQNUSA-N	345.378	1.867	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N2CCOC[C@H]2c2ncnn2-c2ccccc2)c1	375082277	XLAZDQUZNKZBNT-INIZCTEOSA-N	348.366	1.681	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H]2CCc3c(nc(C)n3CCO)C2)N=N1	1875381977	MRSKLZNQAODZTQ-AWEZNQCLSA-N	343.431	1.513	30	50	EDEA	
N#Cc1occc1S(=O)(=O)N1CCC[C@H]([C@]23CC[C@@H]2CCN3)C1	2325778235	KTYSTAUQFCPWHV-WWGRRREGSA-N	335.429	1.694	30	50	EDEA	
COc1ccc(C#N)cc1CN1C[C@H](OC)C[C@H]1c1nncn1C	344518919	RQDJMGJOSFZLJJ-CABCVRRESA-N	327.388	1.657	30	50	EDEA	
C=CCN1CC[C@@H](Nc2ccc(S(=O)(=O)N(C)CC=C)cc2)C1=O	252495635	OUVKVMDUDPJJOP-MRXNPFEDSA-N	349.456	1.692	30	50	EDEA	
C=C(C)CNC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cn1	157777917	ILLKFCATUHAJLY-UHFFFAOYSA-N	338.433	1.954	30	50	EDEA	
Cc1c[nH]c(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C#N)cc2)n1	222467458	DTTYBYYEJPGWHW-HUUCEWRRSA-N	326.356	1.556	30	50	EDEA	
COCC(=O)Nc1ccc(OC)cc1NC(=O)c1cc(C#N)cn1C	952983553	USBVHWYFZQIFNV-UHFFFAOYSA-N	342.355	1.743	30	50	EDEA	
CCC#CCN1CCCN(C(=O)CCN2CCCCCC2=O)CC1	1529158522	FTMCDKGQAVIXGI-UHFFFAOYSA-N	333.476	1.727	30	50	EDEA	
CSCCCN1C(=O)CC[C@@H]2CN(C(=O)C3(C#N)CC3)CC[C@@H]21	215161354	MZZQFUQNWPVETB-KGLIPLIRSA-N	335.473	1.883	30	50	EDEA	
N#Cc1cc(C(F)(F)F)cc(N2CCC[C@@]3(C2)NC(=O)NC3=O)n1	865735116	DLLSLBCFBYTVLX-ZDUSSCGKSA-N	339.277	1.150	30	50	EDEA	
O=C(N[C@@H]1CCN(C(=O)C#CC2CC2)C1)c1ccc(-c2cn[nH]c2)cc1	941503490	LHTLRKFYVAMVOF-GOSISDBHSA-N	348.406	1.821	30	50	EDEA	
Cc1cc(C)c(C#N)c(NCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)n1	246261786	QVMMGNWZJWIUAH-WMHQRMGPSA-N	336.395	1.789	30	50	EDEA	
COCCN(CCC#N)S(=O)(=O)N1CCC[C@]2(CC=CCC2)C1	253397533	CEZIYFXVLKQZBY-MRXNPFEDSA-N	341.477	1.916	30	50	EDEA	
CN(C)C1(CNC(=O)c2ccc(C#CC(C)(C)O)o2)CCOCC1	218809063	PWYYZHWSGFDHAG-UHFFFAOYSA-N	334.416	1.243	30	50	EDEA	
N#C[C@H]1COCCN1C(=O)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1	173128154	RYSZDMDWQSQPGW-SJORKVTESA-N	341.411	1.219	30	50	EDEA	
C=C(C)CN(CC)C(=O)[C@H](C)N[C@H]1CCN(S(C)(=O)=O)C[C@H]1C	239782499	COSNXWPVMJZGPQ-ILXRZTDVSA-N	345.509	1.059	30	50	EDEA	
Cc1ccc(CC(=O)N2CCN(C(=O)c3cc(C#N)c[nH]3)CC2)cc1	175510721	NESMEYUTUUGQCO-UHFFFAOYSA-N	336.395	1.722	30	50	EDEA	
C=CCN1CC[C@@]2(CCC1=O)CN(c1nccnc1OC)CCN2C	91746507	KXYVRBRCGUGENE-SFHVURJKSA-N	345.447	1.174	30	50	EDEA	
COc1ccc(CN[C@H]2C[C@@H](Cn3cccn3)C[C@@H]2O)cc1C#N	1857529070	MQOFQRMQMQKXJX-PVAVHDDUSA-N	326.400	1.693	30	50	EDEA	
Cc1nnc(N/C(O)=N/C[C@@H]2CCN(C)[C@H]2c2cccnc2)s1	328643370	YVIAKPFYCYYDRC-STQMWFEESA-N	332.433	2.260	30	50	EDEA	
C=CCOc1ccccc1CNC(=O)N1CC[C@H]2OCCN(C)[C@@H]2C1	332472854	UBCNFNMSOLEDIO-SJLPKXTDSA-N	345.443	1.866	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CC(=C)C)n(C)c1=O	10335207	CXGCRZNXCDXNTF-GFCCVEGCSA-N	342.403	1.416	30	50	EDEA	
CCN(CCC#N)C(=O)CN1C[C@H](O)C[C@H]1c1cc(F)ccc1F	246778341	RPIXQGWZJJZEKV-CJNGLKHVSA-N	337.370	1.835	30	50	EDEA	
CN1CCN(C)C2(CCN(Cc3cc(C#CCO)cs3)CC2)C1	67840591	XGANOMGQRPUUCA-UHFFFAOYSA-N	333.501	1.304	30	50	EDEA	
NC(=O)c1noc([C@@H]2CCCN2C/C(O)=N/Cc2cccs2)n1	328624233	CHLZWBZGSNWFLE-JTQLQIEISA-N	335.389	1.524	30	50	EDEA	
Cc1cc(CN2C[C@@H](F)C[C@H]2CN(C)c2nccnc2C#N)on1	328630118	JARWIVJSZRQPBY-STQMWFEESA-N	330.367	1.694	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(CCOc2cccc(C#N)c2)CCO1	328654087	XDSUTEVOFJLJKQ-INIZCTEOSA-N	327.388	1.622	30	50	EDEA	
Cc1[nH]c(CN2C[C@@H](CC(=O)O)[C@@H](c3cn(C)nn3)C2)cc1C#N	1565515828	CREVNFKSVWVVCE-OCCSQVGLSA-N	328.376	1.014	30	50	EDEA	
Cn1ccnc(N2CCC[C@@H](Nc3ncc(C#N)cc3Cl)C2)c1=O	275529530	FSMJIHWRYSDVQA-GFCCVEGCSA-N	344.806	1.781	30	50	EDEA	
Cc1ccc(N2CCC[C@H](/N=C(/O)c3cnn4cccnc34)C2)nn1	329577157	KFLSDBVMBCUXFX-ZDUSSCGKSA-N	337.387	1.801	30	50	EDEA	
N#Cc1cnn2c(O)cc(CN3CCC[C@H]3[C@@H]3CCCCO3)nc12	2325771831	TVUCHBRNIYBPRS-GJZGRUSLSA-N	327.388	1.840	30	50	EDEA	
Cn1nccc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)CCn1cccn1	328647997	UFWAAFQZQRDYQO-ZFWWWQNUSA-N	334.399	1.576	30	50	EDEA	
CN(C)C(=O)N1CCn2nc(CNc3cc(C#N)ccn3)cc2C1	82170894	OBDDNEFHMYICOC-UHFFFAOYSA-N	325.376	1.259	30	50	EDEA	
C=CC[C@]1(CO)CCCN(S(=O)(=O)N2CCC(COC)CC2)C1	91551935	LZOJYSBSXNIHKV-INIZCTEOSA-N	346.493	1.240	30	50	EDEA	
CO[C@]1(C)C[C@H](/N=C(/O)N2CCO[C@@H](c3nncn3C)C2)C1(C)C	328625428	KSXFNOMCEIGNOC-BFQNTYOBSA-N	337.424	1.306	30	50	EDEA	
Cc1cc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cnc1Cl	2325863398	IEJWKMAOBDPOGE-UHFFFAOYSA-N	332.776	1.938	30	50	EDEA	
Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCC#N	2738574	ZBTFNMJRJKNLJT-UHFFFAOYSA-N	325.088	1.613	30	50	EDEA	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CC[C@](O)(CN(C)C)C1	72163428	OOOZRXMVGKNAJZ-IBGZPJMESA-N	340.427	1.346	30	50	EDEA	
C=C(C)CN1CCC(NC(=O)N2CC[C@@](O)(c3nc(C)no3)C2)CC1	277360852	DUWIASOHPWRRMC-KRWDZBQOSA-N	349.435	1.021	30	50	EDEA	
C=CCN(Cc1ccc(C(=O)O)cc1F)[C@@H]1CCS(=O)(=O)C1	652399601	UUWDOJYEIXLMMQ-CYBMUJFWSA-N	327.377	1.699	30	50	EDEA	
CO[C@H]1CCCC[C@@H]1/N=C(/O)N1CCO[C@@H](CN(C)CC(=N)O)C1	331263896	FSGBIFRXPNHNMP-IHRRRGAJSA-N	342.440	1.026	30	50	EDEA	
C=CCn1cc(CNC[C@H](c2cccnc2)N2CCOCC2)c(C)n1	55090094	PAJFZMVIVDVDDS-LJQANCHMSA-N	341.459	1.936	30	50	EDEA	
COc1nc2ccn(CCCn3nc(C)nc3C)c(=O)c2cc1C#N	67786070	DSYFFDBAQFOCJK-UHFFFAOYSA-N	338.371	1.575	30	50	EDEA	
C#CCNC(=O)C1CCN(C(=O)[C@](C)(O)CCc2ccccc2)CC1	252491857	LXMLQTLOJICVKQ-HXUWFJFHSA-N	342.439	1.358	30	50	EDEA	
N#Cc1cc(S(=O)(=O)NCCc2ccccc2C(=O)O)ccc1F	324816718	QYVWIHHFKOPSML-UHFFFAOYSA-N	348.355	1.917	30	50	EDEA	
CN1C(=O)C[C@@H](CNCc2ccc(C#N)s2)[C@@H]1c1cnn(C)c1	328633664	SSRBFMRGSPBIPA-MEDUHNTESA-N	329.429	1.662	30	50	EDEA	
CC(C)CO[C@@H]1CCN(/C(O)=N/C[C@@H]2CCCS(=O)(=O)C2)C1	329396020	XGRCPXSZYWVHOC-UONOGXRCSA-N	332.466	1.472	30	50	EDEA	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC[C@@H](Nc2ccccc2)C1	240626746	HIZWTPLQUFQEHU-GOEBONIOSA-N	336.461	1.899	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CCO[C@@H]1c1nccn1C	332021748	QEGMITVLJUCFHU-ZFWWWQNUSA-N	346.412	1.409	30	50	EDEA	
COc1cccc([C@@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@@]23C#N)c1OC	15021471	VHBNTTLDFXCBBD-KBMXLJTQSA-N	342.355	1.138	30	50	EDEA	
C#C[C@@H](NC(=O)c1ccn(-c2cc(C)ccc2OC)n1)[C@@H]1CCOC1	170600949	BSUBKYCOXDMMDR-HUUCEWRRSA-N	339.395	1.957	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2ccc(C#N)cc2)cn1	328634343	MPTJREQGXIRTEA-IRXDYDNUSA-N	341.390	1.634	30	50	EDEA	
C=CCC[C@@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)OCC	888093681	QQPCWDSIVSYGNB-GFCCVEGCSA-N	328.409	1.915	30	50	EDEA	
CN1CCC(C#N)(c2nc(-c3ccc(Cn4cncn4)cc3)no2)CC1	2325798862	FXSGRQAZEHDRTJ-UHFFFAOYSA-N	349.398	1.863	30	50	EDEA	
C#CCn1c(C(=O)N2CCO[C@H](c3nn[nH]n3)C2)cc2ccccc21	2325810106	PQTKPERSOUPVBQ-HNNXBMFYSA-N	336.355	1.001	30	50	EDEA	
N#Cc1ncccc1NC[C@@H]1CCCN(c2nccn3cnnc23)C1	377978825	UBTNVLIUQWQUHD-ZDUSSCGKSA-N	334.387	1.719	30	50	EDEA	
N#Cc1ccc(N2CCN(C(=O)[C@@H]3CCC(=O)NC3)CC2)c(Cl)c1	332392064	MIYJASYVIWSBFM-CYBMUJFWSA-N	346.818	1.386	30	50	EDEA	
C=CCCS(=O)(=O)N1CC(C)(C)[C@@H]1c1nccn1CCOC	952893462	IZCJTSMRPOEJTD-ZDUSSCGKSA-N	327.450	1.818	30	50	EDEA	
C=CCOCC(=O)N1CCC2(CC1)C[C@H](O)c1nn(C(C)C)cc1O2	1875394446	JFFUZWDXJCBIMC-AWEZNQCLSA-N	349.431	1.844	30	50	EDEA	
O=C([C@@H]1CO1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1	1875372328	CZADEDYLQNNRSL-HNNXBMFYSA-N	329.425	1.853	30	50	EDEA	
C#CC1(C(=O)NC[C@@H](C)NC(=O)C[C@H](C)n2ccc(C)n2)CCCC1	2325823677	AIFPBMQRAHFWLO-CVEARBPZSA-N	344.459	1.957	30	50	EDEA	
C=C(C)CN(CC)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1	55358480	UGOCSYOIGILIJD-HNNXBMFYSA-N	341.477	1.864	30	50	EDEA	
C[C@H]1CN(C(O)=Nc2cnn(-c3ncccn3)c2)C[C@H](C2CC2)O1	328588162	XCTQHVMNXBUGNH-SMDDNHRTSA-N	328.376	1.707	30	50	EDEA	
Cc1nccn1C[C@H](C)C/N=C(/O)N1CCC[C@H]1CN1CCOCC1	329819529	XUSLADQCFHBYBO-WBVHZDCISA-N	349.479	1.538	30	50	EDEA	
COc1ccc(S(=O)(=O)N/N=C(/C)c2cc(O)ccc2O)cc1	17070701	QEAXSTYLMZFNAO-YBEGLDIGSA-N	336.369	1.809	30	50	EDEA	
CN(C)CCOc1cc(B2OC(C)(C)C(C)(C)O2)cnc1Cl	252495757	OZDGEHWFGOJFER-UHFFFAOYSA-N	326.633	1.975	30	50	EDEA	
N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)Cc2cnccn2)cc1	1565525955	GCLURKYZNXBOKY-IRXDYDNUSA-N	338.367	1.243	30	50	EDEA	
Cn1cc(C#N)cc1-c1nc(-c2ccc(NS(C)(=O)=O)cc2)no1	225589673	HTYUNBLMTVRBPU-UHFFFAOYSA-N	343.368	1.985	30	50	EDEA	
N#Cc1ccnc(N2[C@H]3CC[C@H]2CC(NC(=O)c2cnccn2)C3)c1	888103280	BPGUKPITMLFXIF-GJZGRUSLSA-N	334.383	1.673	30	50	EDEA	
C=CCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C	4386646	BQEYVDDGYNNMTQ-UHFFFAOYSA-N	330.319	1.551	30	50	EDEA	
Cc1cn2nc(C(=O)N3c4cccc(C#N)c4C[C@H]3C)cc2c(=O)[nH]1	2325848734	POPZNQRTYUHUBH-LLVKDONJSA-N	333.351	1.794	30	50	EDEA	
C[C@H]1CN2CCC[C@H]2CN1C(O)=Nc1ccc2c(c1)OCC(=O)N2C	328588326	NVPMVSQIIBHJGA-JSGCOSHPSA-N	344.415	1.756	30	50	EDEA	
CO[C@@H]1[C@H]2C[C@@H]3CN(/C(O)=N/C[C@@H]4CCCS(=O)(=O)C4)[C@@H]1[C@H]3C2	329701933	HRJPZDVALJRKPQ-XDSHMYFISA-N	342.461	1.080	30	50	EDEA	
COc1nccc(N2CC[C@@H](N3CCCCCC3)[C@H](O)C2)c1C#N	71759545	JCKZYXDHCUNJLD-IAGOWNOFSA-N	330.432	1.777	30	50	EDEA	
C=CCn1c(CNC(=O)CSc2ccccn2)nnc1SC	14985493	KMPUPVWHXWINFI-UHFFFAOYSA-N	335.458	1.990	30	50	EDEA	
CC1(C)C[C@H](O)CCN(S(=O)(=O)c2cc(F)cc(C#N)c2)C1	867360089	COHIHYMPNXYNEI-CYBMUJFWSA-N	326.393	1.869	30	50	EDEA	
N#Cc1cc(C(=O)N[C@@H]2C[C@H](Cn3cccn3)C[C@H]2O)ccc1F	1875400718	JKUADUFQLLUQLI-IUIKQTSFSA-N	328.347	1.463	30	50	EDEA	
CCc1nn(C)cc1C/N=C(/O)N1CCC[C@H](C2(C)OCCO2)C1	328593449	SPRQLICYWPZLNR-AWEZNQCLSA-N	336.436	1.872	30	50	EDEA	
N#Cc1ccc(CN2CCC[C@H]2c2nc(C(=O)NC3CC3)no2)o1	328652261	WHGRNGVGYAWCAS-ZDUSSCGKSA-N	327.344	1.764	30	50	EDEA	
COC1(CO)CCN(C(=O)[C@]2(C#N)CCc3ccccc3C2)CC1	365213918	ACCJDKWRBPCNQJ-GOSISDBHSA-N	328.412	1.685	30	50	EDEA	
CO[C@@H]1[C@H]2C[C@@H]3CN(/C(O)=N/Cc4cn5c(n4)CCCC5)[C@@H]1[C@H]3C2	329469427	YAMWYDCPZZXCHG-SAYFZHNOSA-N	330.432	1.989	30	50	EDEA	
C=CCn1cc(CN2CCC3(CC2)C[C@H](C(=O)O)N(C(C)=O)C3)cn1	91756972	UHBSTAMZWYYBGJ-MRXNPFEDSA-N	346.431	1.357	30	50	EDEA	
Cc1n[nH]c(C)c1CC(=O)NC1CCN(c2ncccc2C#N)CC1	299782107	FSMMHQCBLCYNIV-UHFFFAOYSA-N	338.415	1.621	30	50	EDEA	
Cc1c(C#N)c(N2CC[C@H](CS(N)(=O)=O)C2)nc2ccccc12	1857680453	IYDIBPRWGOWMQK-LBPRGKRZSA-N	330.413	1.530	30	50	EDEA	
CCOc1ncccc1N=C(O)N1CCO[C@@H](c2nnc(C)o2)C1	328627740	NAMDVMZQQGPVIO-GFCCVEGCSA-N	333.348	1.791	30	50	EDEA	
CCCN1CCN(/C(S)=N/c2ccc(S(N)(=O)=O)cc2)CC1	13544900	KTCNNLGVQXPGDT-UHFFFAOYSA-N	342.490	1.279	30	50	EDEA	
CC(C)Oc1ccc(NC(=O)N2C[C@H](CO)C[C@H]2CO)cc1C#N	1875273782	GEBZTDSVEIRCJN-DOMZBBRYSA-N	333.388	1.552	30	50	EDEA	
O/C(=N/Cc1nc(C(F)(F)F)n[nH]1)[C@@H]1CCCN1C1CCOCC1	330084914	CKAHZOUVZGJWQF-JTQLQIEISA-N	347.341	1.923	30	50	EDEA	
N#C[C@H]1COCCN1C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1	173117058	GFQZOKSNHINNMT-HOCLYGCPSA-N	342.399	1.681	30	50	EDEA	
N#Cc1ccc(N2CCC[C@@H]2C(=O)N2CCc3c(O)ncnc3C2)cc1	612319735	MDTPBSPQICGOIB-QGZVFWFLSA-N	349.394	1.608	30	50	EDEA	
O=[N+]([O-])c1cc2c(cc1/C=N/NS(=O)(=O)c1ccccc1)OCO2	369498	BUQPFHIBEGILDW-OVCLIPMQSA-N	349.324	1.636	30	50	EDEA	
N#Cc1ccc(CS(=O)(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1	320404878	WITKHCFMGKAHTD-SJORKVTESA-N	328.393	1.636	30	50	EDEA	
C[C@@H](C(=O)N(C)CCC#N)N1CCN(C(=O)C2CCCCC2)CC1	127341630	GVBCKKQNRWFCCX-HNNXBMFYSA-N	334.464	1.471	30	50	EDEA	
N#Cc1cc(F)ccc1CN1CCC(N2CCC[C@H]2C(N)=O)CC1	159428769	NCJJTAKSBTXCEW-KRWDZBQOSA-N	330.407	1.611	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC[C@H](S(=O)(=O)NC3CC3)C2)N=N1	2325892247	GBNNUKWOWNUPIJ-ZDUSSCGKSA-N	338.433	1.025	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cn(CC[C@H]3CCCCN3)nn2)N=N1	2325900711	GQMIFGLGNBQDQM-CQSZACIVSA-N	343.435	1.506	30	50	EDEA	
N#CCc1ccc(OC[C@H](O)CN2CCC[C@H]2Cn2cccn2)cc1	247747532	QNVIXDKFMAOMJN-ZWKOTPCHSA-N	340.427	1.853	30	50	EDEA	
C=CCOc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)cccc1OC	3135039	LHJFYMABUSANLM-UHFFFAOYSA-N	330.340	1.694	30	50	EDEA	
CCN(CC)S(=O)(=O)c1ccc(CCN=C(NC)NC)s1	242100060	WEARYWOIRHZUDE-UHFFFAOYSA-N	332.495	1.116	30	50	EDEA	
C[C@@H]1OB(c2cccc(NC(=O)N3CCC(O)CC3)c2)OC1(C)C	230549371	INPVYOAOGZDJTK-LBPRGKRZSA-N	332.209	1.584	30	50	EDEA	
N#Cc1c[nH]c(=O)n(CC(=O)[C@H]2CCC[C@H](C(F)(F)F)C2)c1=O	629186035	NGLKKVLBTAYABF-WPRPVWTQSA-N	329.278	1.346	30	50	EDEA	
O=C([C@@H]1CCOC1)N1CCCN(Cc2cc(C#CCO)cs2)CC1	1529152225	QFMXJOCZILABGU-MRXNPFEDSA-N	348.468	1.163	30	50	EDEA	
C=CCS(=O)(=O)N1CC[C@@H](C2CCN(c3ncccn3)CC2)C1	12091860	XKZOMXOFLSRHRZ-OAHLLOKOSA-N	336.461	1.531	30	50	EDEA	
C#CCOCCNC(=O)N1CC(C)(c2nnc(-c3ccccn3)o2)C1	952891496	FFKDDMNUNFIIDI-UHFFFAOYSA-N	341.371	1.064	30	50	EDEA	
CC(=O)N[C@H]1CC[C@H](C(F)(F)F)N(C(=O)c2cc(C#N)cn2C)C1	330550223	BWUICGWSCLSGEF-WCQYABFASA-N	342.321	1.568	30	50	EDEA	
Cc1ncc(S(=O)(=O)N[C@@H](C(=O)O)c2ccccc2)cc1C#N	324097512	IKWCWBFHIVQHIH-CQSZACIVSA-N	331.353	1.366	30	50	EDEA	
CN(C)c1ncccc1O[C@H]1CCN(/C(O)=N/CCn2cccn2)C1	328620921	HKNPRHFJJSYNDH-AWEZNQCLSA-N	344.419	1.411	30	50	EDEA	
CC1(C)OB(c2cccc(CN3CCCS3(=O)=O)c2)OC1(C)C	238850960	DMZNHXVKGCNMES-UHFFFAOYSA-N	337.250	1.521	30	50	EDEA	
COc1cc(CN2CC[C@H]3[C@@H](C2)NC(=O)N3C(C)C)ccc1C#N	284672985	OQXARLZWEQQSQQ-CVEARBPZSA-N	328.416	1.943	30	50	EDEA	
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)Cc2cnccn2)cc1	222792857	GCLURKYZNXBOKY-IAGOWNOFSA-N	338.367	1.243	30	50	EDEA	
Cn1ccnc1C(=O)N[C@H]1CCOC[C@@H]1Oc1ccc(C#N)cc1	1565526569	PCFJEIBYIARFLE-GJZGRUSLSA-N	326.356	1.258	30	50	EDEA	
Cn1c(N2CC[C@@H](C(F)(F)F)C(C)(C)C2)c(C#N)c(=O)n(C)c1=O	302732961	UXSXUFJFGRFCIW-SNVBAGLBSA-N	344.337	1.370	30	50	EDEA	
CN1CC2(CCN(S(=O)(=O)c3cccc(CC#N)c3)CC2)OC1=O	2325817979	LKUHAYRWLLCDAH-UHFFFAOYSA-N	349.412	1.358	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2ccc(C)nc2-n2cncn2)N=N1	2325892324	JBADRFLOKBCTNV-UHFFFAOYSA-N	337.387	1.943	30	50	EDEA	
C[C@](C#N)(NC(=O)CN1CC[C@@H](CNc2ccccn2)C1)C1CC1	249901395	TYNXFJNTPHRDEP-KBXCAEBGSA-N	327.432	1.624	30	50	EDEA	
COCCc1ncc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)cn1	71745868	ZSLXRPKDQUOHLN-UHFFFAOYSA-N	349.398	1.890	30	50	EDEA	
N#Cc1ccc(C[C@@H](C#N)C(=O)N2CCC[C@@H](Cn3cncn3)C2)cc1	253421243	TYRUNRARWPJQFI-MSOLQXFVSA-N	348.410	1.771	30	50	EDEA	
CN1CCN(C/C(O)=N/CC2(c3ccc(F)cc3F)CC2)CC1=O	329614041	PBNSUIKLOUGOHA-UHFFFAOYSA-N	337.370	1.727	30	50	EDEA	
CC(C)n1cc([C@@H]2CN(C(=O)c3cc(C#N)cn3C)C[C@H]2CO)cn1	375258331	NTMDLIGXQCBHDN-HOTGVXAUSA-N	341.415	1.522	30	50	EDEA	
Cn1c(Cn2ccnc2)nnc1[C@@H]1CCCN(c2cccc(C#N)n2)C1	95365768	OYWXYNSTALFRAY-CQSZACIVSA-N	348.414	1.711	30	50	EDEA	
Cc1nsc(C)c1C(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C	293473527	UKJSDQMDWVMKEH-JTQLQIEISA-N	342.428	1.773	30	50	EDEA	
Cn1cc(C#N)cc1-c1nc(CC(N)=O)nn1-c1cccc2c1CCC2	96139896	CUGLDQLIDGYFQG-UHFFFAOYSA-N	346.394	1.661	30	50	EDEA	
C=CC[N@@+]1([O-])CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	257354940	GAUIBVINJLVYRY-RBUQIHAASA-N	343.379	1.314	30	50	EDEA	
C=CCOC[C@H](NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1F)C(=O)O	263000569	MHDKXLNHOXISNN-MDZLAQPJSA-N	325.311	1.840	30	50	EDEA	
CN(CCC#N)C[C@@H](O)CN1CCc2[nH]c3ccc(F)cc3c2C1	408522691	CBJGTVDCWPPPSJ-CQSZACIVSA-N	330.407	1.871	30	50	EDEA	
CN1CC2(CCN(S(=O)(=O)c3sccc3C#N)CC2)OC1=O	2325818046	UOOGEVWLYMRLSA-UHFFFAOYSA-N	341.414	1.225	30	50	EDEA	
C=CCN1C[C@@H](C(=O)N(C)CCc2nc3cc(F)ccc3[nH]2)CC1=O	219761140	MUOVNAYUXWZWLZ-LBPRGKRZSA-N	344.390	1.737	30	50	EDEA	
COc1ccc([C@@H](NC(=O)C2(C#N)CCOCC2)[C@H]2C[C@@H](O)C2)cn1	220583872	RXZKJFMXHSEEAE-IIAWOOMASA-N	345.399	1.339	30	50	EDEA	
C/N=C(/NCc1ncnn1C)N[C@H](C)c1cccc(-n2cccn2)c1	86784417	IXGPIGHJPNPHBJ-CYBMUJFWSA-N	338.419	1.427	30	50	EDEA	
C#C[C@H](C)NC(=O)[C@H](NC(=O)c1cc(Cl)ccc1Cl)[C@H](C)O	408522165	DZDBOQYJXAQPBX-MWODSPESSA-N	343.210	1.611	30	50	EDEA	
CC[C@H](C)n1nc(N/C(O)=N/[C@@]2(C)CCS(=O)(=O)C2)cc1C	330693560	SHOLYTBKWDPUFE-HZMBPMFUSA-N	328.438	2.066	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)NC[C@@H]1C[C@H](F)CN1c1cccnn1	328637730	OTGKOJUKOSHZEY-STQMWFEESA-N	328.351	1.034	30	50	EDEA	
N#Cc1cccc([C@H]2CN(Cc3cc(=O)n4nccc4[nH]3)CCO2)c1	367129550	UCOHIFCEHVEPGF-MRXNPFEDSA-N	335.367	1.468	30	50	EDEA	
CN1CCC[C@H](N2CCN(CCOc3ccccc3C#N)CC2)C1	369353046	BGAWAVXCEYBRRH-SFHVURJKSA-N	328.460	1.649	30	50	EDEA	
CCO[C@]1(CN(C)C(=O)c2cc(C#N)c3n2CCCC3)CCOC1	2325801014	QUJKCTZVYSFHLL-SFHVURJKSA-N	331.416	1.964	30	50	EDEA	
C=CCn1cc(CNC[C@H](c2ccccn2)N2CCOCC2)c(C)n1	55324837	XUPKNWKSCDDFOR-LJQANCHMSA-N	341.459	1.936	30	50	EDEA	
Cc1c([C@H]2[C@H](NC/C(O)=N/Cc3ccco3)CC(=O)N2C)cnn1C	328633343	SNGJNCACNCBHRJ-PBHICJAKSA-N	345.403	1.340	30	50	EDEA	
CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)Cc2ccc(C#N)cc2)C1	286431594	POJQTLJLADYFGR-ROUUACIJSA-N	327.428	1.812	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC2(C(=O)O)CCCC2)cc1Cl	169007777	FGNGSLBCWBQIJK-UHFFFAOYSA-N	328.777	1.887	30	50	EDEA	
O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2c(F)cccc2Cl)C1	5004529	LXFOTJDQHVRWCT-DZYDPXEMSA-N	349.840	1.464	30	50	EDEA	
CCn1cc(O[C@@H]2CCC[C@@H]2NC(=O)C#CC2CCOCC2)cn1	888094941	MRGXLEJFRAUERG-DLBZAZTESA-N	331.416	1.749	30	50	EDEA	
C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1	12647451	XNSVZGWHOCXOMJ-UHFFFAOYSA-N	325.372	1.378	30	50	EDEA	biogenic
COc1cc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc(OC)c1	100915683	VAWVKHUGLXNXKJ-CYBMUJFWSA-N	344.367	1.786	30	50	EDEA	
C=CCn1cc(CNC[C@@H](c2ccncc2)N2CCOCC2)c(C)n1	55200101	KDLUGCHSDAIEAL-IBGZPJMESA-N	341.459	1.936	30	50	EDEA	
CC(=O)N1CCN([C@@H]2CN(Cc3ccc(C#N)cc3F)C[C@@H]2C)CC1	229306257	XIPCCSSNKPFCAU-IFXJQAMLSA-N	344.434	1.682	30	50	EDEA	
Cc1nc(C[C@H]2CCCN(C(O)=Nc3nccc(N(C)C)n3)C2)no1	328588302	NOLGDCDPHUNBIT-GFCCVEGCSA-N	345.407	1.734	30	50	EDEA	
Cc1ccc(/C(O)=N/C2CC(N(CC(=O)O)CC3CC3)C2)c(O)n1	328644644	RXVPVPPFKUGLBM-UHFFFAOYSA-N	333.388	1.728	30	50	EDEA	
CCn1cnnc1[C@H]1CN(Cc2cc(C#N)ccc2OC)CCO1	328631792	KWZWJVGRNXDJIN-MRXNPFEDSA-N	327.388	1.752	30	50	EDEA	
Cn1nccc1[C@H]1OCC[C@@H]1NC(=O)COc1ccccc1C#N	285431664	JFERFNJXMUOXIP-GUYCJALGSA-N	326.356	1.317	30	50	EDEA	
CN1CCN(Cc2cc(C#N)n(C)c2)C[C@H]1c1nc(C2CC2)no1	285530081	PCRUBRJMLCQWAL-HNNXBMFYSA-N	326.404	1.646	30	50	EDEA	
CN(C)C[C@H](O)c1cc2n(n1)CCN(C(=O)c1cccc(C#N)c1)C2	223470370	YXGZCGZQLYPYLR-KRWDZBQOSA-N	339.399	1.006	30	50	EDEA	
C[C@@H](CC(=O)N1CCN(c2cccc(C#N)c2)C(=O)C1)n1cccn1	82161586	RWQYLLDPPQHTAB-AWEZNQCLSA-N	337.383	1.581	30	50	EDEA	
C=CC[C@@]1(CO)CCCN(C(=O)c2ccc(OCC(N)=O)cc2)C1	91665347	PMSLNMRJKMFYHZ-GOSISDBHSA-N	332.400	1.342	30	50	EDEA	
O=S1(=O)CC[C@H](NC(O)=C2C=CC(=Nc3ncccn3)C=C2)C1	334159273	PUKMYPVYQSVPIJ-ZDUSSCGKSA-N	332.385	1.221	30	50	EDEA	
N#C[C@]12C(=O)NC(=O)[C@]1(C#N)[C@H]1C=C[C@H]2[C@H]2C=C(Br)[C@@H]12	254846065	IWHHHNOLCACJGE-GHHCCSOWSA-N	330.141	1.003	30	50	EDEA	
C#CCOc1ccccc1NC(=O)N1C[C@@H](N2CCOCC2)[C@H](C)C1	188122641	VNYFSVYXTRCQTF-NVXWUHKLSA-N	343.427	1.883	30	50	EDEA	
C=CC/N=C(/S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	13555119	TYSAOLYDEDWIBU-UHFFFAOYSA-N	339.486	1.773	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC[C@@H](N(C)CC(=O)O)CC2)N=N1	952876235	HUQJZJGTWXSEQF-CQSZACIVSA-N	334.420	1.740	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2ccc(OCCOC)nn2)N=N1	2325892672	WHAZKWYBEGONRW-UHFFFAOYSA-N	331.376	1.474	30	50	EDEA	
CCOC(=O)C1=C(N)Oc2ccccc2[C@@H]1[C@H](C#N)C(=O)OCC	75901	WTICPMGJMIXVNO-WCQYABFASA-N	330.340	1.599	30	50	EDEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1O	105211438	KHTBMMZXYROMDM-ZRGQXXONSA-N	326.352	1.932	30	50	EDEA	
CCn1ccnc1CN1CCN(c2nnc(C)c(C)c2C#N)C[C@H]1C	252506400	SHOYXMCVZOHZJD-CYBMUJFWSA-N	339.447	1.892	30	50	EDEA	
Cc1nc(/C(O)=N/C2CCN([C@H]3CCN(C)C3=O)CC2)c(C)s1	329168133	IXZGEXSFIQVXGA-ZDUSSCGKSA-N	336.461	1.760	30	50	EDEA	
C=C(C)COc1ccccc1NC(=O)N1CCNC(=O)[C@@H]1CCO	96153607	ZEBFKFLJZSWTDY-AWEZNQCLSA-N	333.388	1.356	30	50	EDEA	
C[C@H](c1cccc(C#N)c1)N1CCN(C(=O)CN2CCCC2)CC1	187674904	QURLOASVSBNDSK-MRXNPFEDSA-N	326.444	1.859	30	50	EDEA	
C=CCOc1ccc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1CC=C	1704307625	CQBRCHNAUYAFFS-MSOLQXFVSA-N	342.439	1.927	30	50	EDEA	
CC[C@H](CC#N)NC(=O)[C@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F	952882734	KJECBHNAKJXXTN-IJEWVQPXSA-N	347.390	1.138	30	50	EDEA	
Cn1ccnc1[C@H]1[C@H](NC(=O)C#CC2CC2)CCC(=O)N1C1CC1	886086645	YAAQHLBKBQWUAT-RHSMWYFYSA-N	326.400	1.144	30	50	EDEA	
OCCN(CC#C[C@@](O)(c1ccccc1)c1cccc(F)c1)CCO	1831276	GCEXRGNCFZTKTJ-HXUWFJFHSA-N	343.398	1.352	30	50	EDEA	
CC(=O)N(C)c1cccc(N=C(O)N2CCN3CCOC[C@H]3C2)c1	328587352	GFCDPVHTZDDFNK-MRXNPFEDSA-N	332.404	1.231	30	50	EDEA	
C[C@@]1(C2CCN(c3ncc(C#N)cc3Cl)CC2)NC(=O)NC1=O	374030992	ICDFFMUFZIIZKH-HNNXBMFYSA-N	333.779	1.421	30	50	EDEA	
C=CCN1C[C@@H]2CN(C(=O)c3cccc(OC)c3C)C[C@]2(C(=O)O)C1	92099710	YHWJCYBEJWHVPC-AUUYWEPGSA-N	344.411	1.648	30	50	EDEA	
CN1CCN(C(=O)C(=NNc2cccc(Cl)c2)C(N)=S)CC1	254451229	JPXGPCSEMIPFAU-UHFFFAOYSA-N	339.852	1.168	30	50	EDEA	
N#Cc1ccc(OC[C@@H](O)CN2CCC[C@@H](Cn3cncn3)C2)cc1	229476692	ZWXVWNZTWKFXQZ-SJORKVTESA-N	341.415	1.302	30	50	EDEA	
N#Cc1cnc2ccccc2c1N1CCC[C@@](O)(Cn2ccnn2)C1	284864350	YFKDQMXHRDVGLT-SFHVURJKSA-N	334.383	1.729	30	50	EDEA	
COc1ncc(CN2CCN(c3nccnc3C#N)C[C@@H]2C)c(C)n1	337185141	OFESXCFONCKXTE-LBPRGKRZSA-N	339.403	1.166	30	50	EDEA	
N#Cc1c2ncn(CC(=NO)c3ccccc3)c(=O)c2c2n1CCC2	584904445	ISSDTNMQTANTFB-UHFFFAOYSA-N	333.351	1.894	30	50	EDEA	
C=CC[C@@H](C(=O)N1CCN2CCOC[C@@]2(CO)C1)c1ccccc1	1338369047	ODOJJYVEYZATPL-MJGOQNOKSA-N	330.428	1.252	30	50	EDEA	
CS[C@H](C)CNC(=O)[C@H]1CCC(=O)N1Cc1cccc(C#N)c1	170608449	VAPKEAFLFDREHH-IUODEOHRSA-N	331.441	1.917	30	50	EDEA	
C#C[C@](C)(CC)OC[C@@H](O)CN1CCN(c2ccccc2OC)CC1	12421447	CTZJGHWESIGKAA-FXAWDEMLSA-N	346.471	1.997	30	50	EDEA	
Cc1nc(N=C2NCN(C[C@H]3CCCO3)CN2)nc2ccccc12	19324549	WPMRGEVZGVFJJX-CYBMUJFWSA-N	326.404	1.515	30	50	EDEA	
C=CCN(C)C[C@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O	67742070	DSURRICUGGCVIP-LJQANCHMSA-N	348.443	1.675	30	50	EDEA	
CN(CCC#N)C(=O)CCN1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1	253394653	IPIAIUFEOPXADS-CJNGLKHVSA-N	337.370	1.835	30	50	EDEA	
COc1ccc(Br)c([C@@H](CO)N(C)C(=O)CC#N)c1	296864252	JMEDFLCBNDDVLP-GFCCVEGCSA-N	327.178	1.863	30	50	EDEA	
Cc1cc(Br)c2c(c1)/C(=N/NC(N)=S)C(=O)N2C	5730415	RDEZUZJQSMCZLW-ZSOIEALJSA-N	327.207	1.271	30	50	EDEA	
CC[C@@H](O)c1cn([C@H]2CCCN(c3ccc(C#N)cc3)C2=O)nn1	881338280	DOCIRHDAUCQSMP-JKSUJKDBSA-N	325.372	1.961	30	50	EDEA	
N#Cc1cccc(CCNC(=O)c2occc2CN2CCOCC2)c1	1775988437	USCFHGAHXYHZRP-UHFFFAOYSA-N	339.395	1.956	30	50	EDEA	
C=CCN1C(=O)/C(=C\Nc2ccc(C(=O)OC)cc2)C(=O)NC1=S	2996774	SPLCWTZSUUCCPH-XFXZXTDPSA-N	345.380	1.198	30	50	EDEA	
Cn1cc(CCC(=O)NC2CCN(/C(O)=N/C(C)(C)C)CC2)cn1	330625943	UKZNVCFUFMDIMF-UHFFFAOYSA-N	335.452	1.646	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1C[C@@H](O)C[C@H]1c1cccc(F)c1	281600084	GFZQOADTYPWPBL-IRXDYDNUSA-N	344.390	1.589	30	50	EDEA	
Cc1cccc(C(=O)OCCc2c(C)[nH]c3c(C#N)cnn3c2=O)c1	4024750	PFXIZOWKWQHGPL-UHFFFAOYSA-N	336.351	1.911	30	50	EDEA	
CCN1CCN(C(O)=Nc2nc(C)c(C)o2)C[C@H]1c1nccn1C	328631241	QQSRGZQEPAQRLY-ZDUSSCGKSA-N	332.408	1.949	30	50	EDEA	
Cc1nc(C/C(O)=N/[C@@H]2CCCN(c3nccn(C)c3=O)C2)cs1	328654084	XDRROEYMWBPIIA-GFCCVEGCSA-N	347.444	1.713	30	50	EDEA	
C[C@H](C(=O)N1CCCC1)N1CCN(c2cc(C#N)cc(Cl)n2)CC1	888096233	ZJTQPCHVUSUBQG-CYBMUJFWSA-N	347.850	1.740	30	50	EDEA	
N#Cc1cnc2ccc(OC(F)F)cc2c1N1CC[C@@H](NC(N)=O)C1	270724151	PBIFETYFXDWUKD-SNVBAGLBSA-N	347.325	1.955	30	50	EDEA	
Cn1c(B2OC(C)(C)C(C)(C)O2)ccc1B1OC(C)(C)C(C)(C)O1	169935951	OCVGYKJQPDKDJK-UHFFFAOYSA-N	333.046	1.624	30	50	EDEA	in-vitro
CCC#CCN1CCCN(C(=O)C2CCN(CCOC)CC2)CC1	1772703514	MDIXMONYGBDSIJ-UHFFFAOYSA-N	335.492	1.293	30	50	EDEA	
C=CCOc1ccc(NC(=O)C(=O)NCCCN2CCOCC2)cc1	19831201	SYLOKORWVBCBII-UHFFFAOYSA-N	347.415	1.028	30	50	EDEA	
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3C(C)C)n(C)c1=O	9059795	XORAMTQZOSOYEW-UHFFFAOYSA-N	330.392	1.077	30	50	EDEA	
Cc1c(C(=O)N=C2C[C@@H](C)ON2)nnn1CCOc1ccc(F)cc1	330032676	QMDZLDIXQUFLKH-SNVBAGLBSA-N	347.350	1.657	30	50	EDEA	
Cn1cc(-c2ccnc(C3CCN(CCOCCC#N)CC3)n2)cn1	952891821	ISVMSDNZIZVFAF-UHFFFAOYSA-N	340.431	1.987	30	50	EDEA	
Cc1cc(F)c(S(=O)(=O)N2CCC[C@H](C#CC(=O)O)C2)cc1F	899926908	PPPRSIRADHRLHE-LLVKDONJSA-N	343.351	1.762	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2C[C@]3(C)CCCN3S2(=O)=O)N=N1	2325891364	BKRYLVYXXHRGJK-OCCSQVGLSA-N	338.433	1.025	30	50	EDEA	
CCCN(CC#Cc1ccccc1)C(=O)c1cn[nH]c1-n1cnnn1	55309436	VGBGMPOYVUYESN-UHFFFAOYSA-N	335.371	1.289	30	50	EDEA	
COC(=O)c1cc2n(n1)CCCN(Cc1cc(C#CCO)cs1)C2	65407877	IKCHMULPFKWOFN-UHFFFAOYSA-N	345.424	1.481	30	50	EDEA	
N#Cc1cc2n(n1)CCCN(C(=O)c1ccccc1NCC(=O)O)C2	65492918	VOHFVENUYBJFJU-UHFFFAOYSA-N	339.355	1.297	30	50	EDEA	
C[C@@H]1c2cccn2CCN1/C(O)=N/C[C@@H]1CCCCS1(=O)=O	329752756	JRDQNKROYJXWDZ-OLZOCXBDSA-N	325.434	1.746	30	50	EDEA	
Cc1cnn(C2(C(=O)O)CCN(C(=O)c3ccc(C#N)nc3)CC2)c1	72462600	SKCJBJMNWZOXAX-UHFFFAOYSA-N	339.355	1.174	30	50	EDEA	
CNC(=O)[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)o1)c1ccccc1	1506407963	UKYBIQMIFBDMOV-INIZCTEOSA-N	340.379	1.619	30	50	EDEA	
C#CCCCS(=O)(=O)N1CCc2nnc(N3CCCC3)cc2C1	952895268	YRFCWZRUSALOSZ-UHFFFAOYSA-N	334.445	1.178	30	50	EDEA	
CCN1CCO[C@@H](CNc2ccc(C#N)nc2)[C@@H]1c1nccn1C	886094921	HOUUNASXTBFBOS-JKSUJKDBSA-N	326.404	1.561	30	50	EDEA	
CO[C@@H]1CN(C(=O)c2cccc(CC#N)c2)C[C@H]1c1cn(C)nn1	886075677	UPQJFPLQTSXCAC-GOEBONIOSA-N	325.372	1.136	30	50	EDEA	
C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1Cl	2820842	WMQBCSNKJUVKJE-UHFFFAOYSA-N	339.134	1.755	30	50	EDEA	
OC1=NCCCC[C@@H]1N/C(O)=N/CC1CCC2(CC1)OCCO2	328596441	QAOKIOPKXOFOFZ-ZDUSSCGKSA-N	325.409	1.932	30	50	EDEA	
OC1=NCCc2ccc(C/N=C(/O)[C@H]3CCc4nn[nH]c4C3)cc21	328945288	AUPPVQKWOZQZQW-LBPRGKRZSA-N	325.372	1.927	30	50	EDEA	
C=CCNC(=O)CN1C[C@H](O)[C@H](Cc2ccnc3ccccc23)C1	1704300525	WXHAOIUJQUKWFW-QAPCUYQASA-N	325.412	1.372	30	50	EDEA	
CCN(C[C@@H](C)C#N)C(=O)CNc1ccc2c(c1)C(=O)N(C)C2=O	121432007	UYPFMWSMJUVVSV-NSHDSACASA-N	328.372	1.332	30	50	EDEA	
CC(C)[C@@H](O)CC(=O)N1CCN(Cc2ccc(C#N)cc2)C(=O)C1	372155609	GNLXODBQALXBMZ-INIZCTEOSA-N	329.400	1.136	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@@H]2CCOC[C@H]2OCc2cscn2)c1	218863320	NMOSKONMFOXMKY-TZMCWYRMSA-N	332.385	1.447	30	50	EDEA	
CCOc1ccc([C@H]2[C@]3(C#N)[C@]4(N=C(N)[C@@]23C#N)OC[C@@H](C)O4)cc1	247976953	VNKUUOCXADILGN-VZTCGREFSA-N	338.367	1.662	30	50	EDEA	
COc1ccccc1N1C[C@@H](C(=O)Nc2[nH]cnc2C#N)CC1=O	1851452545	KOGKMXVYHUYYRC-JTQLQIEISA-N	325.328	1.282	30	50	EDEA	
Cc1ccccc1-c1nc(C#N)c(S(=O)(=O)N2CCOCC2)o1	1775965143	VSSMQWXJIDAWEA-UHFFFAOYSA-N	333.369	1.543	30	50	EDEA	
C#CCOc1cc(C(=O)N2C[C@H]3COC[C@@H](C2)CN3C)ccc1OC	1704349763	VWMVWFYZQLEWMY-ZBFHGGJFSA-N	344.411	1.110	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(Cc3noc(C)n3)CC2)N=N1	952883042	UCKSDTYFFNLGDP-UHFFFAOYSA-N	330.392	1.378	30	50	EDEA	
N#Cc1cc2cccnc2nc1N[C@@H]1C[C@H](Cn2cccn2)C[C@H]1O	1875399325	WEADXYIMUQQTDU-APHBMKBZSA-N	334.383	1.950	30	50	EDEA	
Cc1cc(S(=O)(=O)NC(=O)c2ccc(C#N)nc2)c(F)cc1F	151760838	BTMATUCTPPFLEO-UHFFFAOYSA-N	337.307	1.659	30	50	EDEA	
C=CCn1c(=O)c(C(=O)NC[C@@H]2CCCO2)c(O)c2ccccc21	109776324	JWORWZQKKIDFTO-LBPRGKRZSA-N	328.368	1.802	30	50	EDEA	
Cc1nn(C)cc1/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1	328629409	IDRYUZFGMVQOCI-KBPBESRZSA-N	334.399	1.379	30	50	EDEA	
COC1=C(Br)C(=O)C(Br)=C(OC)C1=O	1686870	DVCAIDBJZFQCGL-UHFFFAOYSA-N	325.940	1.644	30	50	EDEA	biogenic
CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/C[C@]1(O)CCSC1	328637970	WEOCYIVOIVJABN-UXIGCNINSA-N	325.434	1.805	30	50	EDEA	
N#Cc1ccc(N2CC[C@H](C(=O)N3CC(=O)N(C4CC4)C3)C2)c(F)c1	376473016	JFCOUBLMACCMKW-ZDUSSCGKSA-N	342.374	1.314	30	50	EDEA	
OC1=N[C@H]([C@@H]2CCCO2)[C@@H](/N=C(/O)c2cnn3ncccc23)CC1	330248743	ZMIOSVJAAOLNBI-WHOFXGATSA-N	329.360	1.700	30	50	EDEA	
Cc1nc2ccc(N=C(O)N3CCC(F)(F)[C@H](CO)C3)cn2n1	329805760	KWDMSQWRJPTVTK-JTQLQIEISA-N	325.319	1.533	30	50	EDEA	
Cc1ocnc1C(=O)NC[C@@H]1CN(c2cccc(C#N)n2)CCCO1	888103562	MYFLYKCJONFARP-CQSZACIVSA-N	341.371	1.275	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCCc3c(C(=O)OCC)cnn32)N=N1	2325891969	QWNGNTNMTYAYBM-UHFFFAOYSA-N	343.387	1.826	30	50	EDEA	
CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)C(=O)Nc1ccc(F)cc1C#N	133369130	QACVNRVIRMBELX-CABCVRRESA-N	344.390	1.721	30	50	EDEA	
C=C(C)COc1ccc(C(=O)NCCNc2nc(C)cc(=O)[nH]2)cc1	55326314	KKVSECJEGOLOON-UHFFFAOYSA-N	342.399	1.875	30	50	EDEA	
C#CCOc1ccccc1NC(=O)N(C)[C@H]1CCN(CC=C)C1=O	281936803	KZAGIDCUSJMFFH-HNNXBMFYSA-N	327.384	1.949	30	50	EDEA	
Cc1nc(NC(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(F)(F)F)ccc1C#N	411052319	ONVOGUPMWGBQHH-AAXDQBDMSA-N	325.290	2.556	30	50	EDEA	
C[C@@H](CC#N)NC(=O)[C@]1(F)CN(C(=O)OC(C)(C)C)CC12COC2	390832798	XBMNEMYHJRIFHE-MEDUHNTESA-N	341.383	1.380	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)N2CCC(CC(N)=O)CC2)c1Cl	952877754	UZCZFYHZLXBHIR-UHFFFAOYSA-N	341.820	1.488	30	50	EDEA	
NC(=S)N1N=C(c2ccccc2)/C(=N/Nc2ccc(O)cc2)C1=O	6557699	RJCRSDHIYPSWMS-RGEXLXHISA-N	339.380	1.650	30	50	EDEA	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	100003935	FATJLEZSGFVHQA-SKDRFNHKSA-N	328.365	1.533	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2[C@H](C(N)=O)C[C@H]3CCCC[C@H]32)cc1	252463426	OSWXCGUXEDAZOV-YUELXQCFSA-N	333.413	1.365	30	50	EDEA	
N#Cc1cc2c(=O)n(C[C@@H](O)c3ccccc3Cl)ccc2[nH]c1=O	67896113	HNKDJQIYSBLLDG-OAHLLOKOSA-N	341.754	1.948	30	50	EDEA	
Cc1nc2ccc(N=C(O)c3cn(CC4(C)COC4)nn3)cn2n1	328986147	GXMMPGMOGZROBD-UHFFFAOYSA-N	327.348	1.302	30	50	EDEA	
CC#CC(=O)NCCC(=O)N(C)Cc1ccccc1Br	283121637	HPNOLZDFCAHYJU-UHFFFAOYSA-N	337.217	1.937	30	50	EDEA	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)CCc1nccs1	268319387	BLMQTQUSGBFMOP-LBPRGKRZSA-N	342.428	1.475	30	50	EDEA	
Cc1ncn(C)c1C(=O)N[C@H]1CCOC[C@@H]1Oc1ccc(C#N)cc1	1565511650	FGZWPZLVIZRGIF-HOTGVXAUSA-N	340.383	1.567	30	50	EDEA	
C[C@]1(O)CCCN(c2ccc(C#N)c(N3CCC[C@@](C)(O)C3)n2)C1	278294541	GJONWLWINVVQDT-ZWKOTPCHSA-N	330.432	1.656	30	50	EDEA	
Cc1c([C@H]2[C@H](CNc3cnc(C#N)cn3)CC(=O)N2C)cnn1C	328612930	QDKPLCPSGRZYHH-MEDUHNTESA-N	325.376	1.022	30	50	EDEA	
C=C(Cl)C[C@H](N)C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21	876568115	JIMBLWAIHFDQKH-NWDGAFQWSA-N	328.821	1.491	30	50	EDEA	
COC1(OC)[C@H](C=Cc2ccccc2)[C@@](C#N)(C(N)=O)C1(OC)OC	1857795384	JEHHRLUBZJFHPL-ZBFHGGJFSA-N	346.383	1.303	30	50	EDEA	
N#Cc1c(Br)cccc1S(=O)(=O)N[C@@H]1[C@H]2COC[C@H]21	329201894	CAZPXQOVRSRDOV-GDGBQDQQSA-N	343.202	1.244	30	50	EDEA	
CC(C)Cc1cc(C(=O)N2CCN(C3CC3)[C@H](C#N)C2)cc(O)n1	360446804	KIRYFIKIJUTVQF-MRXNPFEDSA-N	328.416	1.798	30	50	EDEA	
Cc1c[nH]c(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)n1	219915770	XSYBLBSZWJWCLT-HUUCEWRRSA-N	326.356	1.556	30	50	EDEA	
N#Cc1ccccc1C(=O)N1CCC2(CCC(=O)N(CCO)C2)CC1	91965493	XETDXPLIAFPRLM-UHFFFAOYSA-N	341.411	1.395	30	50	EDEA	
COc1ccc(C2=NO[C@@H]3[C@H]2/C(=N/NC(C)=S)[C@H]2OC[C@H]3O2)cc1	824659949	WKUKFHWOJANEEF-DPMQNYIYSA-N	347.396	1.462	30	50	EDEA	
COCC(=O)N1CC[C@H](Nc2nc(C(C)C)ccc2C#N)[C@@H](O)C1	1565529112	LIFZNXULJZFYCR-GJZGRUSLSA-N	332.404	1.097	30	50	EDEA	
CN(C)c1cc(C(=O)N[C@H]2CCCN(O)C2=O)c2ccccc2n1	408517345	HQPKYYOPYZIQCF-AWEZNQCLSA-N	328.372	1.411	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@]3(CC2)CNC(=O)O3)o1	1506431548	OMUGDNKBKUEOLG-SFHVURJKSA-N	346.383	1.507	30	50	EDEA	
CC1(C)OB(c2cccc(OCC(=O)N3CCOCC3)c2)OC1(C)C	1772715661	IFJNZSWVCRTBHO-UHFFFAOYSA-N	347.220	1.223	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N1CCC([C@@H](F)C(N)=O)CC1	952847885	CUNIYTMVXBSFFV-MJBXVCDLSA-N	327.400	1.213	30	50	EDEA	
N#Cc1cccc(CS(=O)(=O)N2CCS[C@@H]3COCC[C@H]32)c1	246614050	DRIZIFZRGLDWLA-HUUCEWRRSA-N	338.454	1.594	30	50	EDEA	
CCON(C(=O)c1cc(S(=O)(=O)CC#N)ccc1F)C(C)C	1329670897	BHZGAJGNJCFEDR-UHFFFAOYSA-N	328.365	1.925	30	50	EDEA	
C[C@@]1(C(=O)O)CCCCN1S(=O)(=O)c1c(F)cc(C#N)cc1F	281723141	ISIAUSSUHUYPBU-AWEZNQCLSA-N	344.339	1.854	30	50	EDEA	
COC[C@@H]1CN(S(=O)(=O)c2cc(C#N)ccc2C)CC(C)(C)O1	284328951	AITJABRVULLESM-AWEZNQCLSA-N	338.429	1.681	30	50	EDEA	
Cn1cc([C@H]2CN(c3c(F)cc(C#N)cc3F)C[C@@H]2C(N)=O)cn1	284512175	DAZFRCRGEZIHSN-NEPJUHHUSA-N	331.326	1.275	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1)[C@@H]1C[C@@H]31	245226675	IAYDKOSTOQHWAU-OJFNHCPVSA-N	337.335	1.982	30	50	EDEA	
C[C@H](Oc1ccccc1C#N)C(=O)N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O	229583973	WSVKHQCZVFHEKQ-RWMBFGLXSA-N	338.429	1.606	30	50	EDEA	
Cc1nc(C(=O)N2CCOC[C@@H]2c2c(C)nn(C)c2C)ccc1C#N	374499675	CWZDINYMJIWQFV-MRXNPFEDSA-N	339.399	1.826	30	50	EDEA	
C#CCCC1(CCC(=O)N2C[C@H](O)C[C@H]2c2n[nH]c(CC)n2)N=N1	2325894613	CEARSDQHLNMXPK-NEPJUHHUSA-N	330.392	1.357	30	50	EDEA	
C=CCOc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC	2933344	XUQGFZUWJVFMOH-UHFFFAOYSA-N	330.340	1.694	30	50	EDEA	
Cn1cc([C@@H]2CN(CCOc3ccc(C#N)cc3)C[C@H]2CO)cn1	225534648	KTTIIQIAFBUJRN-WMZOPIPTSA-N	326.400	1.378	30	50	EDEA	
CC(=O)[C@@H]1[C@@H](c2cccnc2)c2c(C)[nH]c(=O)c(C#N)c2C[C@@]1(C)O	170622389	JZGZUQUVLQAEMQ-YQVWRLOYSA-N	337.379	1.594	30	50	EDEA	
Cc1noc(C2CC2)c1N/C(O)=N/CCN1CCCS1(=O)=O	329782274	UDCYOPCPDCGZLE-UHFFFAOYSA-N	328.394	1.222	30	50	EDEA	
CCO[C@@H]1C[C@H](N(C)S(=O)(=O)c2cccnc2C#N)C12CCC2	253433388	WJGJDYIKQCVNGH-LSDHHAIUSA-N	335.429	1.921	30	50	EDEA	
C[C@@H]1CN(c2nccnc2C#N)CCN1Cc1ccccc1[N+](=O)[O-]	155625580	HBZDXWWNCLQANC-CYBMUJFWSA-N	338.371	1.967	30	50	EDEA	
Cc1nccn1CCCC(=O)N1CCN(c2cccc(C#N)n2)CC1	760777611	MDKDYAKNCMQIBY-UHFFFAOYSA-N	338.415	1.587	30	50	EDEA	
C=CCCC(=O)NCCn1cc(C(=O)Nc2ccccc2OC)nn1	14961514	LNSBHEBOKYGKMW-UHFFFAOYSA-N	343.387	1.621	30	50	EDEA	
N#Cc1cc(F)cc(C(=O)N2C[C@H](O)[C@H](Cc3ccncc3)C2)c1	1857723613	NQYCRHILXCSVCA-WBVHZDCISA-N	325.343	1.768	30	50	EDEA	
Cc1cc(=N[C@@H]2CCCN(c3nccn(C)c3=O)C2)c(C#N)c(C)[nH]1	328636918	VUGJUCZISCDEFP-CQSZACIVSA-N	338.415	1.167	30	50	EDEA	
N#Cc1ccc(C(=O)NC[C@@H]2C[C@H](F)CN2Cc2cncnc2)cc1	328627423	GCJKWYUYBMZASU-IRXDYDNUSA-N	339.374	1.691	30	50	EDEA	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCc2c(cccc2C(=O)O)C1	844791756	BKJCBIRJGDLLRF-LLVKDONJSA-N	337.401	1.079	30	50	EDEA	
Cn1nccc1S(=O)(=O)N1CCC(Nc2ccccc2C#N)CC1	874434712	AXIPDWHFZOWEJR-UHFFFAOYSA-N	345.428	1.557	30	50	EDEA	
CC(=O)c1cccc(O[C@@H](C)C(=O)N2CCN(C(=O)CC#N)CC2)c1	348632048	KNFMZPRGHJKTLG-AWEZNQCLSA-N	343.383	1.241	30	50	EDEA	
CN(C)c1cnc(/C(O)=N/CCNC(=O)c2ccc(F)cc2)cn1	328593250	HSAFEIOBEQGYAQ-UHFFFAOYSA-N	331.351	1.416	30	50	EDEA	
Cc1oc(C(=O)O)cc1S(=O)(=O)NCc1cc(C#N)ccc1F	185082472	ROBVXXUZFLPLCN-UHFFFAOYSA-N	338.316	1.776	30	50	EDEA	
CC/N=C(\NCc1nncn1C)NC[C@H]1CCO[C@@H]1c1ccccc1	170650693	BYLZOYZNWOMMKD-NVXWUHKLSA-N	342.447	1.648	30	50	EDEA	
COC(=O)c1n[nH]c(/N=C(\O)c2cc(OC)c(OC)c(OC)c2)n1	18083872	MIFAEWYVGMXUCQ-UHFFFAOYSA-N	336.304	1.253	30	50	EDEA	
N#Cc1ccc(CCC(=O)N2CCC[C@@](O)(Cn3ccnn3)C2)cc1	344213269	LJPSIGYWBSUYDC-SFHVURJKSA-N	339.399	1.136	30	50	EDEA	
CCOC(=O)c1nc(S(=O)(=O)N(C)[C@@H](C)C#N)c2ccccn12	952994932	WZZBLSFXUWQHRL-JTQLQIEISA-N	336.373	1.044	30	50	EDEA	
CC[C@H]1CN(C(=NCC[C@H]2CCCO2)NCCO)C[C@@H](CC)O1	1875273881	BGDAJAHUMXWUBA-OWCLPIDISA-N	327.469	1.383	30	50	EDEA	
COc1ccc2cc(C(=O)N3CCc4[nH]c(=O)c(C#N)cc4C3)[nH]c2c1	225683461	MHHJIXHHDYIHPX-UHFFFAOYSA-N	348.362	1.935	30	50	EDEA	
C#C[C@@](C)(CC)OC[C@H](O)CN1CCN(c2ccccc2OC)CC1	12421448	CTZJGHWESIGKAA-XLIONFOSSA-N	346.471	1.997	30	50	EDEA	
CO[C@]1(CN)C[C@H](C(=O)N2CCO[C@@H](c3cccc(C#N)c3)C2)C1	2325795629	QGTYZFCZPHRGNX-NUJGCVRESA-N	329.400	1.212	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC(c3nc(C(=O)OC)co3)C2)N=N1	2325893456	DFDSZJSTTUMEQF-UHFFFAOYSA-N	330.344	1.743	30	50	EDEA	
N#Cc1ncn(CC(=O)N2CCN(Cc3cccs3)CC2)c1C#N	159623948	XGJMIAJUUJRILI-UHFFFAOYSA-N	340.412	1.032	30	50	EDEA	
N#C[C@@H]1COCCN1C(=O)Cc1cc(Br)ccc1F	178280067	HBKKXCKSOBUQOQ-LLVKDONJSA-N	327.153	1.882	30	50	EDEA	
O=[N+]([O-])c1ccc(O)c(NC(=S)N[C@@H]2CC[S@@+](=O)(O)C2)c1	334158566	VKCKWGJJPGASAO-SSDOTTSWSA-O	332.383	1.332	30	50	EDEA	
C#CCNC(=O)CN1CCCN(C(=O)N(C)c2ccc(F)cc2)CC1	190674558	HAYWMWLTYSUEKE-UHFFFAOYSA-N	346.406	1.139	30	50	EDEA	
C=CCOc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C	13511001	ZZVXJRGMFXDHAX-UHFFFAOYSA-N	326.356	1.047	30	50	EDEA	
N#Cc1ccc(O[C@H]2CCN(C(=O)N[C@H]3CC34CCOCC4)C2)nc1	333164789	IBEDEJMRPUWURE-GJZGRUSLSA-N	342.399	1.685	30	50	EDEA	
CCN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@@H]1CCOC1	1875260821	WUEICLVIBSUVCW-MRXNPFEDSA-N	328.416	1.807	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@@H]2C[C@H]3CN(c4nnc(C5CC5)o4)C[C@H]32)c1	1875406239	ZYHVPZHJMBAFJV-YNEHKIRRSA-N	338.371	1.401	30	50	EDEA	
C#CCCC1(CCC(=O)Nc2cnn([C@H]3CCC(=O)NC3)c2)N=N1	2325886289	DRPIBTYVPKPQMI-ZDUSSCGKSA-N	328.376	1.628	30	50	EDEA	
C#CCCC1(CCC(=O)NCCN=c2[nH]cnc3ccccc23)N=N1	2325892412	MIVIMPLOLPOVNA-UHFFFAOYSA-N	336.399	1.936	30	50	EDEA	
CNc1ccccc1/C(O)=N/[C@@H]1CCC[C@H]1CNS(C)(=O)=O	331340492	KBBOWSRNKUSKKZ-WCQYABFASA-N	325.434	1.751	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCOC3(CCOCC3)C2)o1	216548470	SPRJYGDFFYNMEJ-CQSZACIVSA-N	347.411	1.860	30	50	EDEA	
Cn1c(N[C@H]2CCCC[C@H]2CC(F)(F)F)c(C#N)c(=O)n(C)c1=O	296432577	YNTXFSKYCAXZNU-ONGXEEELSA-N	344.337	1.879	30	50	EDEA	
Cn1cc(C#N)c(NC(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2C(F)(F)F)n1	410542745	RPBZAXYFJHZRDD-GHMZBOCLSA-N	343.353	2.139	30	50	EDEA	
N#Cc1cccc(C(=O)N2CCCN(C(=O)[C@@H]3CCOC3)CC2)c1	1772708514	INWVZUXAJGJCQO-MRXNPFEDSA-N	327.384	1.269	30	50	EDEA	
C=C(C)COCCN(CC(=O)NC)C(=O)c1cnn2c1C[C@H](C)CC2	1875384570	SVRNXDOOGRNGCR-CQSZACIVSA-N	348.447	1.246	30	50	EDEA	
CCn1c(O)nnc1[C@@H]1C[C@H](OC)CN1Cc1cc(C#N)n(C)c1	1775957014	UHLYWSLQKMJYEY-KBPBESRZSA-N	330.392	1.176	30	50	EDEA	
CC1(C)OB(c2ccc(F)cc2C(=O)N2CCOCC2)OC1(C)C	170004090	QWUYDLZMWIEQRD-UHFFFAOYSA-N	335.184	1.597	30	50	EDEA	
CS(=O)(=O)C1(/C(O)=N/CC2(N3CCCC3)CCOCC2)CCC1	330029309	PUAADLPWBZFTQT-UHFFFAOYSA-N	344.477	1.555	30	50	EDEA	
CC1(C)OB(c2ccc(NCCCN3CCOCC3)nc2)OC1(C)C	214107765	XVYZZCGGTPUUSN-UHFFFAOYSA-N	347.268	1.515	30	50	EDEA	
C[C@H]1CN(C)c2ccccc2CN1S(=O)(=O)c1ccc(C#N)nc1	177014049	ZZZNWJQVAQWZSD-ZDUSSCGKSA-N	342.424	1.982	30	50	EDEA	
CC(C)C(=O)N1CCC[C@@H](NS(=O)(=O)c2ccccc2C#N)C1	826795756	HSJPAXSNJRWBPG-CQSZACIVSA-N	335.429	1.484	30	50	EDEA	
N#Cc1cc2c(nc1N1C[C@H](O)[C@@H](N3CCCCC3)C1)CCCC2	670439916	ZRUSOYVAPCRXBM-ROUUACIJSA-N	326.444	1.867	30	50	EDEA	
CC(C)(O)C#Cc1ccc(CN2CCN(c3cnccn3)CC2)cc1	670439946	YUPXPJRNCQECGW-UHFFFAOYSA-N	336.439	1.921	30	50	EDEA	
Cc1nnc([C@@H]2CN(C(=O)[C@@H](C)Oc3ccccc3C#N)CCO2)o1	328609114	CHKKRFOUFXGFBJ-ABAIWWIYSA-N	342.355	1.617	30	50	EDEA	
CCn1ccnc(N2CCC(N/C(O)=N/Cc3ccco3)CC2)c1=O	328642931	RFFXYYWPJZVRDL-UHFFFAOYSA-N	345.403	1.529	30	50	EDEA	
CCN(C(=O)CCn1cc(C#N)c(O)nc1=O)c1ccc(Cl)cc1	873981741	JVPGDMHVQASNNO-UHFFFAOYSA-N	346.774	1.917	30	50	EDEA	
N#Cc1c[nH]c2ccccc2c1=N[C@@H]1C[C@@H](Cn2ccnc2)C[C@H]1O	1875398230	HWLDRZYPGCKSHS-FSPWUOQZSA-N	333.395	1.976	30	50	EDEA	
C#CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br	2883843	IPMSVRSPINAKPN-UHFFFAOYSA-N	349.140	1.211	30	50	EDEA	
COc1cccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OC	105231967	WPWDQIRTWNQAJX-KOJSNOSUSA-N	326.352	1.845	30	50	EDEA	
CO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)COc2ccccc2C#N)C1	344994273	PJQIZMPPBGSALN-KGLIPLIRSA-N	341.371	1.054	30	50	EDEA	
O=C(c1cccs1)N1CCCC[C@H]1/C(O)=N/Cc1nc(O)n[nH]1	330052283	OVMTXYCWWDPNQW-VIFPVBQESA-N	335.389	1.723	30	50	EDEA	
OC[C@@H]1c2ccccc2CCN1/C(O)=N/[C@H]1CCc2c[nH]nc2C1	330009718	GJPLVXOQGXVFBU-WMLDXEAASA-N	326.400	1.773	30	50	EDEA	
C[C@]1(C2CCN(c3ncc(C#N)cc3Cl)CC2)NC(=O)NC1=O	374030993	ICDFFMUFZIIZKH-OAHLLOKOSA-N	333.779	1.421	30	50	EDEA	
C=CC[C@]1(CO)CCCN(C(=O)CCc2c(C)nc(=O)[nH]c2C)C1	91444647	HOEQWFQHGUAPIL-SFHVURJKSA-N	333.432	1.497	30	50	EDEA	
CCc1cc(C#N)ccc1NC(=O)NCCN1CCC[C@H](C(N)=O)C1	95502784	WSWBRKYMIWSZRE-HNNXBMFYSA-N	343.431	1.439	30	50	EDEA	
N#Cc1cccc(CN2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c1	299760708	WWKKOVDQMUEJSP-RDGPPVDQSA-N	328.412	1.547	30	50	EDEA	
CC(C)c1nc(CCNC(=O)N2CCCn3nc(C#N)cc3C2)no1	584896715	BTCSQWXJQMSDFG-UHFFFAOYSA-N	343.391	1.419	30	50	EDEA	
CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=O)c1cccc(CC#N)c1	268332276	FJJOEDQMSXRKCS-HUUCEWRRSA-N	335.429	1.200	30	50	EDEA	
C=CCN1C[C@H]2CN(C(=O)c3cccc(OC)c3C)C[C@@]2(C(=O)O)C1	1565531348	YHWJCYBEJWHVPC-LIRRHRJNSA-N	344.411	1.648	30	50	EDEA	
N#Cc1nnc2ccccc2c1N[C@@H]1C[C@H](Cn2ccnc2)C[C@H]1O	1875398335	LWFCHJCJKHVUIA-XGWLTEMNSA-N	334.383	1.950	30	50	EDEA	
CO[C@@H]1CN(CCOc2ccc(C#N)cc2)C[C@H]1c1cn(C)nn1	886071856	CZLNHAAJHDWZCE-DOTOQJQBSA-N	327.388	1.180	30	50	EDEA	
C=CCN1C(=S)N(c2ccc(OC)cc2)[C@H]2CS(=O)(=O)C[C@H]21	1120844	KPDKWMCLHQGVSX-KGLIPLIRSA-N	338.454	1.454	30	50	EDEA	
Cn1ccc([C@@H](/N=C(/O)Cn2cnnn2)c2ccc(Cl)cc2)n1	328587453	VDOAXOFEDVLORV-AWEZNQCLSA-N	331.767	1.806	30	50	EDEA	
COc1ccc(Cl)cc1N1C(=S)N[C@@H]2C[S@@+](=O)(O)C[C@@H]21	334158425	NEXIEGDIDOSRNI-SCZZXKLOSA-P	333.842	1.766	30	50	EDEA	
N#C[C@@H](Cn1nc(C(F)(F)F)cc1O)C(=O)Nc1ccccn1	181293302	ALTQCBIQRVBNCN-QMMMGPOBSA-N	325.250	1.781	30	50	EDEA	
C=CC[N@+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	247655549	PCSQOABIHJXZMR-YNUHATHGSA-O	342.415	1.446	30	50	EDEA	in-vivo
C=CCN1CC[C@@H](N(C)C(=O)Nc2ccnn2C[C@@H]2CCOC2)C1=O	408515845	WGXMAQHSPLMVHK-UONOGXRCSA-N	347.419	1.170	30	50	EDEA	
CN1CCC[C@]2(C(=O)O)CCN(Cc3cc(C#CCO)cs3)C[C@@H]12	1529155472	UHKXTVSIDNAZRA-AEFFLSMTSA-N	348.468	1.463	30	50	EDEA	
C[C@]1(O)CC2(CCN(C(=O)c3cc(F)cc(C#N)c3)CC2)OC[C@@H]1O	1704301299	UCQDSHDBXGJNGY-RDJZCZTQSA-N	348.374	1.204	30	50	EDEA	
COc1ccc(C/N=C(/O)N2CCO[C@@H](c3nncn3C)C2)cc1	328644395	ZGZMKGRMNOCITC-CQSZACIVSA-N	331.376	1.311	30	50	EDEA	
O/C(=N/[C@@H]1CC[C@H](F)C1)N1CC[C@H](Nc2ccc3nccn3n2)C1	329697323	FCOMBQKUPOCDOQ-XQQFMLRXSA-N	332.383	2.020	30	50	EDEA	
C#C[C@H]1CCCN(C(=O)[C@@H](C)NS(=O)(=O)/C=C/c2ccccc2)C1	1875387182	SKONGIDEFISXLS-UUUHGLBNSA-N	346.452	1.837	30	50	EDEA	
C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(CC)CC1	1305518402	ZLSAGWXBVJOAKR-SFHVURJKSA-N	343.471	1.844	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H]2CCCn3nc(COC)nc32)N=N1	952882621	WDPHAOWKCXFJMD-LBPRGKRZSA-N	330.392	1.731	30	50	EDEA	
C=CCN1C(=S)N(c2cccc(OC)c2)[C@H]2CS(=O)(=O)C[C@@H]21	4116807	SCMURSPGHLEOID-KBPBESRZSA-N	338.454	1.454	30	50	EDEA	
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1	24609440	GALYOTDTNMJDCT-UHFFFAOYSA-N	336.457	1.839	30	50	EDEA	
COC[C@@](C)(C#N)NC(=O)[C@@H]1CCCN(C(=O)c2ccc(C)cc2)C1	137145483	LQDQBZBXKMJKAM-VQIMIIECSA-N	343.427	1.892	30	50	EDEA	
CCc1ccc(C(=O)NC2(C#N)CCOCC2)cc1S(C)(=O)=O	155242659	BCJNEIIDDNEULB-UHFFFAOYSA-N	336.413	1.455	30	50	EDEA	
COc1cc(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)ccn1	82127003	ZKCNJBFXSXGWES-UHFFFAOYSA-N	336.351	1.451	30	50	EDEA	
COc1nccc(N2CCC3(CCC(=O)N(CCO)C3)CC2)c1C#N	91746236	FHPIMPGHEYDVBD-UHFFFAOYSA-N	344.415	1.163	30	50	EDEA	
COCc1cc(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)c(C)o1	170621922	SBJZVLPOBLVFHB-UHFFFAOYSA-N	334.353	1.725	30	50	EDEA	
C=CC[C@@H](CC)NC(=O)NC[C@]1(N2CCOCC2)CCSC1	252495410	OPXMRQUXUBHLTL-GDBMZVCRSA-N	327.494	1.848	30	50	EDEA	
CCN(C)C(=O)[C@H](C)NC(=O)C1CCN(c2ccc(C#N)cn2)CC1	1875262133	LEDSFFAFQYOQMW-ZDUSSCGKSA-N	343.431	1.153	30	50	EDEA	
Cc1ncc2c(c1Cn1ccc3nc(O)c(C#N)cc3c1=O)CCNC2	67880266	WGHGKJSCJPFGII-UHFFFAOYSA-N	347.378	1.371	30	50	EDEA	
Cn1cc([C@@H]2CCCN2C[C@@H](O)COc2ccc(C#N)cc2)cn1	229559333	NKFDCSSWAGZTLE-AEFFLSMTSA-N	326.400	1.869	30	50	EDEA	
Cn1nccc1N1CCC[C@H](NC(=O)c2ccc(F)c(C#N)c2)C1	284577780	GBHFVVHOJQHHQV-AWEZNQCLSA-N	327.363	1.830	30	50	EDEA	
N#CC1(NC(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)CCSCC1	162165065	OPXNNTDSKMGZBT-CYBMUJFWSA-N	344.440	1.336	30	50	EDEA	
CCOC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1	181377430	LQWJWHHLIPEPDO-CYBMUJFWSA-N	342.804	1.928	30	50	EDEA	
CC(=NO)c1ccc2c(c1)OCCOCCOCCOCCO2	254618322	LMAXFXUQDMQENR-UHFFFAOYSA-N	325.361	1.706	30	50	EDEA	
C=CCNS(=O)(=O)c1cccc(C(=O)NCCCCC(=O)O)c1	262393881	OOWDCOQWKYICKK-UHFFFAOYSA-N	340.401	1.136	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@@]23CCOC3)cc1Cl	408475477	FFNALEUFDWIEGR-BXUZGUMPSA-N	340.788	1.443	30	50	EDEA	
C=CCN[C@H]1CCc2c(c(C(=O)NCc3ccc(C)o3)nn2C)C1	14733398	IVMIMQLOTZVJIQ-ZDUSSCGKSA-N	328.416	1.884	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)NC[C@@H]1CCn2ccnc2C1	328632749	SCIMMFNAKBUJIY-CQSZACIVSA-N	330.413	1.604	30	50	EDEA	
C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCC(C#N)(c2ccccn2)CC1	373858260	GJCMEVTUDIBFAQ-CVEARBPZSA-N	342.443	1.622	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N2CCCN(C(=O)Cc3cccs3)CC2)c1	940059550	PQVNUPUPVQAGIY-UHFFFAOYSA-N	342.424	1.865	30	50	EDEA	
O/C(=N/[C@@H]1CCSC1)N1CC[C@@H](Nc2ccc3nccn3n2)C1	329975180	DNPKDCRILOQTJI-VXGBXAGGSA-N	332.433	1.635	30	50	EDEA	
C[C@H](C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)n1cncn1	359868266	FUPCGDHQCWFYSS-SNVBAGLBSA-N	341.762	2.189	30	50	EDEA	
COC(=O)Cc1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1	1857799301	VXMKYAHNGGYJFM-UHFFFAOYSA-N	326.356	1.588	30	50	EDEA	
Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c1C#N	6730560	DJVPJXVLFOWGRM-UHFFFAOYSA-N	339.351	1.747	30	50	EDEA	
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2	105209641	JFKLJLWZHHMEHP-YBYJWOLWSA-N	327.296	1.719	30	50	EDEA	
N#Cc1cccc(CS(=O)(=O)N2CCS[C@H]3COCC[C@@H]32)c1	134686508	DRIZIFZRGLDWLA-GJZGRUSLSA-N	338.454	1.594	30	50	EDEA	
C[C@@H]1COCCN1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1	252487408	WVKRMJBQHXWZEV-HUUCEWRRSA-N	348.472	1.178	30	50	EDEA	
C#CCN(C)C[C@@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O	67692158	QVQAKQZDOXFBBH-IBGZPJMESA-N	346.427	1.122	30	50	EDEA	
N#Cc1c(F)cccc1S(=O)(=O)N1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1	252672211	PONBLOROSVSBCJ-BJJXKVORSA-N	349.431	1.802	30	50	EDEA	
N#Cc1ccccc1S(=O)(=O)N1CCC2(CCNC(=O)CC2)CC1	67725370	OMOINTHZGHOBFB-UHFFFAOYSA-N	347.440	1.629	30	50	EDEA	
CN1CC[C@H]2OCCN(C(=O)C(C)(C)Oc3ccc(C#N)cc3)[C@H]2C1	285141063	FHDQHZCNLMKNLV-DLBZAZTESA-N	343.427	1.647	30	50	EDEA	
N#Cc1cccc(N2CCC3(CCC(=O)N(CCCO)C3)CC2)n1	92004544	OEAIDQISFHGEGQ-UHFFFAOYSA-N	328.416	1.545	30	50	EDEA	
CC(C)C/C(O)=N/S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1	249389	SZCAMVOJGGTTTI-UHFFFAOYSA-N	334.419	1.749	30	50	EDEA	
C=CCNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	2959804	TVJPVFCHSGGBJB-UHFFFAOYSA-N	347.234	1.517	30	50	EDEA	
C[C@H]1CN(Cc2nc3ccccc3c(=O)n2CC#N)CC[S@@](=O)C1	253428725	BEEXFYOPWVUNKX-RKNYENMMSA-N	344.440	1.120	30	50	EDEA	
C=CC[C@@]1(C(=O)O)CCCN(c2cc(N3CCOCC3)ncn2)C1	91645873	KYCVBRVUMZXCLS-QGZVFWFLSA-N	332.404	1.561	30	50	EDEA	
N#Cc1cccnc1N1CCC(NC(=O)c2ccc3nccn3c2)CC1	91737612	QIQACZLYWNBUKM-UHFFFAOYSA-N	346.394	2.000	30	50	EDEA	
C[C@H](C(=O)N1CCN(c2ccccc2C#N)CC1)N1CCCC1=O	97087854	SIVJUKVGBVWEMQ-CQSZACIVSA-N	326.400	1.218	30	50	EDEA	
N#Cc1ccc(N2CCN(Cc3nnc(-c4cccnc4)o3)CC2)nc1	244787793	QDSPECXRJBSFDZ-UHFFFAOYSA-N	347.382	1.720	30	50	EDEA	
Cc1cc(N2CCN(CCO)CC2)n2c(nc3ccccc32)c1C#N	19594238	AWVYNJKTWVQEMH-UHFFFAOYSA-N	335.411	1.782	30	50	EDEA	
Cc1nc([C@H]2CN(C)CC23CN(Cc2cc(C#N)n(C)c2C)C3)n[nH]1	1775962894	SRYSVIPKGNPDKJ-MRXNPFEDSA-N	339.447	1.163	30	50	EDEA	
C=CCn1c(SCCN2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C	79468	REAGPUZKAWDPPL-UHFFFAOYSA-N	349.460	1.187	30	50	EDEA	
CC[C@H]1CN2CCC[C@H]2CN1C(=O)C(=O)Nc1ccc(C#N)cc1	249144431	GCMBMSTWGMIHMT-HOTGVXAUSA-N	326.400	1.582	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)N1CCn2nc([C@H](O)C3CC3)cc2C1	218705832	DPRBKVMCAKSVNC-MRXNPFEDSA-N	325.372	1.193	30	50	EDEA	
COc1ccccc1-n1cc(CN2CCn3nc(C#N)cc3C2)cn1	824835215	XCDMBAONOMOFDD-UHFFFAOYSA-N	334.383	1.965	30	50	EDEA	
C=CCN1CC[C@H](CNC(=O)N(CCO)Cc2ccccc2F)C1	584899966	GEECOLSIVWJXON-OAHLLOKOSA-N	335.423	1.838	30	50	EDEA	
C[C@@H](CN(C)Cc1ccc(C#CC(C)(C)O)cc1)N1CCOCC1	952965544	ANOYLLVPAZRLOT-KRWDZBQOSA-N	330.472	1.962	30	50	EDEA	
CC/N=C(/NCc1nc(C2CC2)no1)N1CC[C@H]2CCN(C)[C@@H]2C1	170596071	YNOOOCFKEZKUKY-TZMCWYRMSA-N	332.452	1.439	30	50	EDEA	
CC(=O)Nc1ccc(/C(C)=N/NC2=NCCN2)cc1Br	13475559	RCHCDMJIJJRONF-QGMBQPNBSA-N	338.209	1.680	30	50	EDEA	
CCC[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(N)NC2=O	169298546	ULEFGRQKGOPQAF-FXRXJOCMSA-N	333.395	1.919	30	50	EDEA	
NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1	169341426	CSYFFQVEQXEIAB-UHFFFAOYSA-N	328.349	1.709	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)c1	1857714475	VKSLSAMFMMFPPY-XYJFISCASA-N	336.395	1.831	30	50	EDEA	
C#CCCCC(=O)N1CCC(C)(CNC(=O)C2(C(N)=O)CCC2)CC1	2325823138	GEVIXMHHPDJJHO-UHFFFAOYSA-N	347.459	1.190	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H]2CS(=O)(=O)c3ccccc3O2)N=N1	2325891194	XEBFKDNQKDLWHE-ZDUSSCGKSA-N	347.396	1.303	30	50	EDEA	
N#CCCCS(=O)(=O)N[C@@H]1CCCN(c2ccccc2C#N)C1	111342454	PMRDFHNPEYABLE-OAHLLOKOSA-N	332.429	1.750	30	50	EDEA	
Cc1nnc(N2C[C@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)c(C#N)c1C	253392240	OENZENQFSXZGBO-ORAYPTAESA-N	344.378	1.815	30	50	EDEA	
CC(C)n1cc([C@]2(O)CCN(c3nc4ccccn4c3C#N)C2)nn1	284685129	XPFDGDLQSJLZNQ-KRWDZBQOSA-N	337.387	1.476	30	50	EDEA	
N#Cc1ccc(N2CCN(C(=O)c3ncoc3C3CC3)CC2=O)cc1	82170724	CYNLRKWLDHGENX-UHFFFAOYSA-N	336.351	1.913	30	50	EDEA	
CCN1CCC(CNC(=O)N2CCCn3nc(C#N)cc3C2)CC1	584889200	MRYLBDJPISPQDV-UHFFFAOYSA-N	330.436	1.402	30	50	EDEA	
C#CC1(OC[C@@H](O)CN2CCC(C(=O)OCC)CC2)CCCCC1	12419849	WEQQCVMBILBNPT-KRWDZBQOSA-N	337.460	1.975	30	50	EDEA	
Cc1noc(C[C@@]2(O)CCCN(Cc3ccc(C#N)c(F)c3)C2)n1	886091659	HAPFJWJDGREMNJ-KRWDZBQOSA-N	330.363	1.958	30	50	EDEA	
COCc1cc(C)n(CC(=O)Nc2ccc(OC)cc2)c(=O)c1C#N	98844	HNWKQIQOZAKCKU-UHFFFAOYSA-N	341.367	1.822	30	50	EDEA	
N#Cc1cnn2c(O)cc(CN3CCC[C@H]3[C@H]3CCCCO3)nc12	2325771833	TVUCHBRNIYBPRS-LSDHHAIUSA-N	327.388	1.840	30	50	EDEA	
C#CCCC1(CCC(=O)NCCc2ncc(C(=O)OC)s2)N=N1	2325892448	NVBIFEUVBPUVKP-UHFFFAOYSA-N	334.401	1.944	30	50	EDEA	
C#C[C@@H](NC(=O)NCc1ccc(S(=O)(=O)CC)s1)C(C)C	225595227	XNAPKHOEGNUDJN-GFCCVEGCSA-N	328.459	1.999	30	50	EDEA	
Cn1nncc1S(=O)(=O)N1CCC[C@H](C/N=C(/O)C(C)(C)C)C1	330082269	QATOJDISTWCHCM-LLVKDONJSA-N	343.453	1.218	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N1CCC(C)(C)S(=O)(=O)CC1	366705139	AYARKHPECUAOLE-KBPBESRZSA-N	344.477	1.576	30	50	EDEA	
N#Cc1cc(CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)ccn1	610955287	HRBDIBREIYBERU-SFHVURJKSA-N	334.335	1.683	30	50	EDEA	
N#C[C@H]1CN(C(=O)NC[C@H]2CCCN(c3ccccc3)C2)CCO1	333171340	PWZUOTXMOWXOJB-WBVHZDCISA-N	328.416	1.837	30	50	EDEA	
N#Cc1cccnc1N1CCN([C@H]2CCOC3(CCOCC3)C2)CC1	82086544	VXNMDMFVCBEMLM-KRWDZBQOSA-N	342.443	1.803	30	50	EDEA	
COC[C@@H]1CCCN1C(=O)NC1CCN(c2ncccc2C#N)CC1	584899695	ZOHUAMZKMLKLBB-INIZCTEOSA-N	343.431	1.742	30	50	EDEA	
C#CC[N@@+]1(C)[C@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1C[C@@H]2O	252441188	JQICIHDXPAIITB-PUFBLQPOSA-N	344.431	1.050	30	50	EDEA	
Cc1nc[nH]c1CN(CCN(C)C)Cc1cc(C#CCO)cs1	1704311843	UAWKDYXTEAMBAX-UHFFFAOYSA-N	332.473	1.687	30	50	EDEA	
CC[C@H](C(=O)N1CCCN(c2nccnc2C#N)CC1)n1cccn1	1772817029	FLYTWQWIRJUYKS-OAHLLOKOSA-N	339.403	1.235	30	50	EDEA	
COCCN1C(=O)C(=O)/C(=C(\C)O)[C@H]1c1ccc(OC)c(OC)c1	1772492258	LQDJIWCGXDSYAO-YVGNARHYSA-N	335.356	1.635	30	50	EDEA	
CN(C[C@H]1OCC[C@H]1c1nc[nH]n1)C(=O)c1ccc(F)c(C#N)c1	952888372	HMVUFHWZWPEZDK-TZMCWYRMSA-N	329.335	1.460	30	50	EDEA	
CN1C(=O)CC[C@H](CNCc2ccc(C#N)cc2)[C@H]1c1nccn1C	886079839	KBZFOLAXPFEXTD-AEFFLSMTSA-N	337.427	1.991	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@]2(O)CCN(Cc3ccccc3)C2)N=N1	2325891160	UTFKIRTXZSWCQL-GOSISDBHSA-N	340.427	1.705	30	50	EDEA	
Cc1ncc(S(=O)(=O)Nc2cccc(F)c2C(=O)O)cc1C#N	324517443	JTJRXMXSPCBAJU-UHFFFAOYSA-N	335.316	1.900	30	50	EDEA	
NC(=O)c1noc([C@@H]2CCCN2C/C(O)=N/Cc2ccccc2)n1	328623290	BWBBGUUEMIJUSN-LBPRGKRZSA-N	329.360	1.462	30	50	EDEA	
CN(C)C(=O)COC[C@H]1CN(c2cccc(C#N)n2)CC(C)(C)O1	285173540	VBTCIPXHVVMBJX-CQSZACIVSA-N	332.404	1.042	30	50	EDEA	
CS(=O)(=O)N(Cn1nnc2ccccc21)c1ccccc1C#N	48564128	VAEPWOPXSWNIKN-UHFFFAOYSA-N	327.369	1.727	30	50	EDEA	
C=CCN(C)C(=O)C1([S@@](C)=O)CCN(C(=O)OC(C)(C)C)CC1	408523545	SRQGZBWQMBHDLE-HSZRJFAPSA-N	344.477	1.779	30	50	EDEA	
CN(Cc1cc(C#N)ccc1Br)[C@]1(CO)CCOC1	331198403	ZGHCOOIXBIOKRG-AWEZNQCLSA-N	325.206	1.904	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(C(=O)COc2ccc(C#N)cc2)CCO1	328619346	FTTLHNNLXYHBLE-HNNXBMFYSA-N	341.371	1.149	30	50	EDEA	
N#Cc1cc(=N[C@@H]2C[C@H](Cn3ccnc3)C[C@H]2O)c2ccccc2[nH]1	1875398272	JOBOJJDANUYXJK-MJXNMMHHSA-N	333.395	1.976	30	50	EDEA	
C#CCN1CCCN(S(=O)(=O)c2cnc3ccsc3c2)CC1	1875368600	DETTUUIPMQACGC-UHFFFAOYSA-N	335.454	1.626	30	50	EDEA	
CO[C@@H]1CCCCN(CC(=O)N2CCc3cc(C#N)ccc32)C1=O	886078239	QLUSQTXVQNBOEN-MRXNPFEDSA-N	327.384	1.475	30	50	EDEA	
COc1ccc(NC(=O)CO/N=C2\CCCc3nonc32)cc1OC	4625610	GZWABZSCWVEXKO-WOJGMQOQSA-N	346.343	1.783	30	50	EDEA	
Cc1nc(C(=O)N2CCN(c3cccc(C#N)n3)CC2)ccc1C#N	354828604	XXVLTXPNNQLRKK-UHFFFAOYSA-N	332.367	1.491	30	50	EDEA	
C=CCn1c(N)cc(=O)nc1SCc1nc2ccccc2c(=O)[nH]1	4625378	DPZFCISREXQMEG-UHFFFAOYSA-N	341.396	1.540	30	50	EDEA	
CCN1CCC[C@@H](CN(C)c2cnc(C#N)cn2)[C@@H]1c1cnn(C)c1	328617417	CSJUJSLZOQQOPP-KBXCAEBGSA-N	339.447	1.991	30	50	EDEA	
COC(=O)c1cc(C#N)c(N2C[C@@H](NC(C)=O)[C@H](C(C)C)C2)nc1C	77406196	XFSGXJXKNCCENT-JKSUJKDBSA-N	344.415	1.645	30	50	EDEA	
N#Cc1ccccc1N1CCN(c2cc(C3CC(O)C3)ncn2)CC1	218782321	DMMZLCIUBYWCKF-UHFFFAOYSA-N	335.411	1.913	30	50	EDEA	
C[C@@H](C#N)CN(C)[C@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1	239539273	AWAUGJVXXJQDQV-LSDHHAIUSA-N	332.423	1.954	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O	337315004	WWPXDSCWKGUKHV-BBWFWOEESA-N	332.448	1.658	30	50	EDEA	
Cc1[nH]c(CN2CCC(c3nnc(CN(C)C)n3C)CC2)cc1C#N	77503868	USUKBEFLLVEGKM-UHFFFAOYSA-N	341.463	1.765	30	50	EDEA	
CCOc1cccc(/C=N/C[C@H]2CCN(S(C)(=O)=O)C2)c1O	133101899	RBVRDUYKPGZZTE-HMHNVIDESA-N	326.418	1.491	30	50	EDEA	
CN(C)C[C@H]1C[C@H](CO)CN(Cc2ccc(C#CC(C)(C)O)cc2)C1	91679595	VAUIMBSWZROTGY-UXHICEINSA-N	344.499	1.801	30	50	EDEA	
C[C@H]1OCC[C@]12CN(C(=O)C1(c3cccc(C#N)c3)CC1)CCO2	408276503	IRRLECCJCJXFES-KUHUBIRLSA-N	326.396	1.996	30	50	EDEA	
Cc1cc(C#N)ccc1S(=O)(=O)N[C@@H](CO)Cc1ccccc1	195573726	FJXDKCLOKWHTHV-MRXNPFEDSA-N	330.409	1.749	30	50	EDEA	
CNC(=O)C[C@H]1CCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1	1506431538	NYKCHVMLZWWZQK-OAHLLOKOSA-N	328.412	1.407	30	50	EDEA	
C=CCN1C[C@@H](C(=O)N2CCCN(c3ccncc3F)CC2)CC1=O	1772814810	CEXPXWVGCOQJHO-AWEZNQCLSA-N	346.406	1.294	30	50	EDEA	
N#Cc1ccc(C(=O)N[C@H]2C[C@H](Cn3ccnc3)C[C@@H]2O)cc1Cl	1857531296	FKIUQVFVCKEZAV-UVBJJODRSA-N	344.802	1.978	30	50	EDEA	
C=C(C)CN1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1	952995092	CQVNRYCSWBMIOJ-UHFFFAOYSA-N	349.442	1.968	30	50	EDEA	
CCn1ncc(CNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)n1	1875268734	UMZPCSZQNWLHBR-UHFFFAOYSA-N	339.403	1.097	30	50	EDEA	
CCN1CCO[C@@H](CNCc2cc(C#N)n(C)c2)[C@@H]1c1cnn(C)c1	886043442	IPKBXPREQIZFPI-ROUUACIJSA-N	342.447	1.182	30	50	EDEA	
Cn1cc(N2CC[C@@H](Sc3nc(N)c(C#N)cc3C#N)C2=O)cn1	110138489	SEFUHSIUVYAIKW-GFCCVEGCSA-N	339.384	1.038	30	50	EDEA	
CN1CCO[C@H](CCNC(=O)c2ccc(C#CC(C)(C)O)cc2)C1	67433676	RJRDOJUXFGHWTE-QGZVFWFLSA-N	330.428	1.260	30	50	EDEA	
Cc1ccc(-n2cccn2)cc1N=C(O)N1CCN2CCOC[C@H]2C1	328594681	KQUOWCJLENXDOO-MRXNPFEDSA-N	341.415	1.743	30	50	EDEA	
N#Cc1c[nH]ccc1=N[C@H]1CCN(S(=O)(=O)c2ccccc2)C1	367936039	UOFOGZJZMXNRKT-AWEZNQCLSA-N	328.397	1.250	30	50	EDEA	
CC(=O)NCCCC(=O)N1CC(=O)N(c2ccc(C#N)cc2)C[C@H]1C	82096806	LUBMJLJJIPAUGB-CYBMUJFWSA-N	342.399	1.038	30	50	EDEA	
Cc1nc(O)c(C#N)cc1C(=O)N1CC[C@@]2(CCCN(C)C2=O)C1	91492921	CBCLYNCDROLTJV-KRWDZBQOSA-N	328.372	1.052	30	50	EDEA	
C=CCCC(=O)N[C@H]1CC[C@@H](n2cc(C(=O)NC(C)C)nn2)CC1	257371917	SCAHOQUGZUIJPO-OKILXGFUSA-N	333.436	1.982	30	50	EDEA	
C=CCNS(=O)(=O)c1cccc(C(=O)N2Cc3cnn(C)c3C2)c1	408524118	YBUVXONUZMCIIW-UHFFFAOYSA-N	346.412	1.040	30	50	EDEA	
C[C@]1(O)CC2(CCN(C(=O)c3ccc(C#N)cc3)CC2)OC[C@@H]1O	1704302103	CJHWHBAIOKQUNO-RDJZCZTQSA-N	330.384	1.065	30	50	EDEA	
CN(C)[C@@H]1CN(Cc2cn3ccccc3c2C#N)C[C@@H]1n1ccnn1	859753736	JXLQMQMUOIKSTG-MSOLQXFVSA-N	335.415	1.390	30	50	EDEA	
CCN(CC(=O)O)C1CC(/N=C(/O)Cn2ncc3ccccc32)C1	328655988	YXEABOYAVFLMFQ-UHFFFAOYSA-N	330.388	1.930	30	50	EDEA	
C/N=C(/O)C1(/C(O)=N/C[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)CC1	328657007	ZWWFWJDACRVXGG-STQMWFEESA-N	337.399	1.656	30	50	EDEA	
COCCn1cnnc1[C@@H](C)NC(=O)Nc1ccc(OC)c(C#N)c1	96162798	VDSIMKWTIWVIID-LLVKDONJSA-N	344.375	1.687	30	50	EDEA	
Cc1cc(CC(=O)NC2CCN(c3ncccc3C#N)CC2)on1	299795961	MKOMZECLOLFSKB-UHFFFAOYSA-N	325.372	1.577	30	50	EDEA	
Cc1nc(O)c2c(n1)CN(C(=O)c1ccc(C#CC(C)(C)O)o1)C2	299796621	PSCBEZSETGZUJC-UHFFFAOYSA-N	327.340	1.362	30	50	EDEA	
CCN1[C@@H](C)CN(S(=O)(=O)c2ccc(C#N)cc2F)C[C@H]1C	685942200	HHVRPFHHQHJJCM-TXEJJXNPSA-N	325.409	1.801	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@H]2CCOC[C@@H]2OCc2ccccc2)c1	1565516044	NGGWQEBVQNFVJB-RDJZCZTQSA-N	325.368	1.990	30	50	EDEA	
N#CC1(C(=O)N2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)CCCCC1	408473802	JELRMBVOFGKYJC-LSDHHAIUSA-N	333.432	1.589	30	50	EDEA	
N#Cc1ccc(OC[C@@H](O)CN2CCc3ccnc(O)c3C2)cc1	276907178	IRIDJIBSZNBOMD-HNNXBMFYSA-N	325.368	1.457	30	50	EDEA	
C[C@H]1CNCCN1S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	193358917	KXDJZGOMASMWIT-VIFPVBQESA-N	333.335	1.559	30	50	EDEA	
Cc1ccc(S(=O)(=O)N=C2NCN(Cc3cccnc3)CN2)cc1	19323476	NSZHXOWTMQNZTN-UHFFFAOYSA-N	345.428	1.045	30	50	EDEA	
N#C[C@@H]1CN(C(=O)C2(O)CCSCC2)CCN1Cc1ccccc1	164216358	CFBACLKCOAUQJM-MRXNPFEDSA-N	345.468	1.481	30	50	EDEA	
C=C1CC(C(=O)N2CCN(C(=O)c3cnn4ncccc34)[C@@H](C)C2)C1	2325865329	YGJJOXZULSPOFO-ZDUSSCGKSA-N	339.399	1.368	30	50	EDEA	
N#C[C@H]1CSCCN1C(=O)CCCNC(=O)NC1CCCCC1	342221262	PYFMALFRQPZUBF-AWEZNQCLSA-N	338.477	1.866	30	50	EDEA	
COC(=O)c1cc(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2[nH]1	170005528	MSAFSTGHFWZSKD-UHFFFAOYSA-N	329.161	1.614	30	50	EDEA	
COCC1(C(=O)NC2CCN(c3ncccc3C#N)CC2)CCC1	65498986	SZDUBTDHZHKXMQ-UHFFFAOYSA-N	328.416	1.855	30	50	EDEA	
C=CCN1CC[C@H](Nc2cccc3c2CCN(S(C)(=O)=O)C3)C1=O	253419653	FCCFZBYFZDKNFY-INIZCTEOSA-N	349.456	1.203	30	50	EDEA	
CCN(CC)CC/N=C(/O)N[C@H](c1nc(C)no1)C1CCOCC1	328619926	GLVANWOCLJUSQQ-AWEZNQCLSA-N	339.440	1.691	30	50	EDEA	
CC(C)N1CCC[C@@]2(CCN(C(=O)c3cc(C#N)cn3C)C2)C1=O	91646022	ULOBZZQOKQNVSX-SFHVURJKSA-N	328.416	1.760	30	50	EDEA	
C=C(C)CN(CC)C(=O)CN1CCC[C@H](n2ccc(C(=O)NC)n2)C1	276049177	SUNAUAYRSQAUOY-HNNXBMFYSA-N	347.463	1.304	30	50	EDEA	
CC(C)[C@@H]1OCCC[C@@H]1C(=O)NS(=O)(=O)c1cncc(C#N)c1	408500800	PIKLGCYYVXQIHS-KBPBESRZSA-N	337.401	1.209	30	50	EDEA	
C=CCNC(=O)[C@H](C#N)C(=O)[C@H]1COc2ccc(Br)cc21	136623115	JGGHKGGYQADKAE-NEPJUHHUSA-N	349.184	1.936	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H](C3CC3)C2)cc1	365624674	YONGHOBNJVWFDY-HNNXBMFYSA-N	347.440	1.485	30	50	EDEA	
COc1ccc(CN2C[C@H](c3cnn(C)c3)[C@@H](C(N)=O)C2)cc1C#N	284581429	LIXUSYQCTQUXGG-CVEARBPZSA-N	339.399	1.001	30	50	EDEA	
C=CC[C@@]1(CO)CCCN(c2cncc(C(=O)N3CCCC3)n2)C1	91746625	BPHKRSCTWZLYGQ-GOSISDBHSA-N	330.432	1.868	30	50	EDEA	
C=CCN1CC[C@]2(CCC1=O)CN(C(=O)CCSC)CCN2C	91644918	UZSQFKXIPSVFAN-QGZVFWFLSA-N	339.505	1.451	30	50	EDEA	
O=C(CCN/C=C1/C(=O)Oc2ccccc2C1=O)Nc1nccs1	828084318	IQQRSYZAGBDVEZ-PKNBQFBNSA-N	343.364	1.747	30	50	EDEA	
CCc1ccc(S(=O)(=O)Nc2ccn(CCC#N)n2)cc1C(=O)O	269665605	LRTANTXDHSHCEY-UHFFFAOYSA-N	348.384	1.858	30	50	EDEA	
CC#CC(=O)NCc1c[nH]nc1[C@@H]1CCN(C(=O)OC(C)(C)C)C1	1875378480	DSNZFJGHBNLQOP-GFCCVEGCSA-N	332.404	1.774	30	50	EDEA	
C=C[C@H](COC)NC(=O)CCCc1ccc(-c2nc(=O)o[nH]2)cc1	2325822474	ZRJIDHQWZWYBLH-CQSZACIVSA-N	331.372	1.670	30	50	EDEA	
Cc1sc(=O)n(C/C(O)=N/C2CCN(c3nccn3C)CC2)c1C	328751138	MYKJFNDXXMIGDN-UHFFFAOYSA-N	349.460	1.886	30	50	EDEA	
CCOc1ccc([C@H]2[C@]3(C#N)[C@@]4(N=C(N)[C@@]23C#N)OCCS4)cc1	217733906	IBLROMSLRFYUTQ-MXASKKJJSA-N	340.408	1.990	30	50	EDEA	
N#Cc1ccc(CN2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)c(F)c1	284525783	KMQPZLLMTRTUBH-DOTOQJQBSA-N	331.391	1.800	30	50	EDEA	
C=CCOc1cccc(NC(=O)NCCS(=O)(=O)N(C)C)c1	289420590	BKHBEPUIVDWJHM-UHFFFAOYSA-N	327.406	1.264	30	50	EDEA	
N#Cc1ccc(C(=O)N2C[C@@H]3CC[C@H]2CN(c2ncccn2)C3)cn1	1565513355	JUKSCSGFBGWJSR-CJNGLKHVSA-N	334.383	1.484	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N1CCS(=O)(=O)c2ccccc2C1	253428505	AQNZBVMEHGBJES-GDBMZVCRSA-N	335.425	1.784	30	50	EDEA	
CNS(=O)(=O)[C@H]1CCCN(c2c(C#N)cnc3ccccc23)C1	363416228	ZMEOIZKEIIIBKE-ZDUSSCGKSA-N	330.413	1.624	30	50	EDEA	
N#Cc1ccc([C@@H](O)CN2CCCN(C3CCOCC3)CC2)cc1	371213910	VHFVSBWCWAMASO-IBGZPJMESA-N	329.444	1.778	30	50	EDEA	
C=CCn1cc(CN2C[C@H](C(C)C)[C@@H](NC(=O)COC)C2)c(C)n1	91664737	BAOWKMJCUCZENC-SJORKVTESA-N	334.464	1.597	30	50	EDEA	
C#CC(C)(C)N(C)S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2	253432476	KNPYGQWKYRPPRC-UHFFFAOYSA-N	346.452	1.944	30	50	EDEA	
CC1=NO[C@](C)(C(=O)NC2CCN(c3ncccc3C#N)CC2)C1	534589121	JPZUMXWQBRMDES-KRWDZBQOSA-N	327.388	1.593	30	50	EDEA	
COc1ncccc1C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1	114309124	OCWUYTHPUFCXMJ-MRXNPFEDSA-N	336.395	1.940	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CCCN(C(=O)[C@H]3CCOC3)CC2)n1	1772808047	FWZSNKDWZDGQAZ-HNNXBMFYSA-N	328.416	1.645	30	50	EDEA	
C=CC[C@@]1(C(=O)N[C@@H](C)C(=O)NC)CCN(C(=O)OC(C)(C)C)C1	1875278674	UDZQACMOTGHBFF-YVEFUNNKSA-N	339.436	1.440	30	50	EDEA	
CCCCN/C(=N/C)[C@H](C#N)C(=O)Nc1ccc(C(=O)N(C)C)cc1	225503220	DYOSJKATMNXHQB-HNNXBMFYSA-N	343.431	1.885	30	50	EDEA	
N#CC1(NC(=O)CN2[C@H](C(N)=O)C[C@@H]3CCCC[C@@H]32)CCCCCC1	229316467	ZPIDAJDLWGZFCO-JYJNAYRXSA-N	346.475	1.838	30	50	EDEA	
Cc1ncc(S(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cc1C#N	324097509	IKWCWBFHIVQHIH-AWEZNQCLSA-N	331.353	1.366	30	50	EDEA	
CC[C@@]1(O)CCN(C(=O)CC2=C(c3ccccc3)CCC2=O)C[C@H]1O	72478885	JPWJAAAUBJRCAT-UYAOXDASSA-N	343.423	1.928	30	50	EDEA	
N#CC1(C(=O)N2CCC[C@@](CO)(c3ccccc3)C2)CCOCC1	377118702	FDDPNKJPGWKGFV-LJQANCHMSA-N	328.412	1.859	30	50	EDEA	
CN(Cc1ncccn1)[C@@H]1CCN(C(=O)C2(C#N)CCCCC2)C1	275907282	IWWFVDPSTQRZHQ-OAHLLOKOSA-N	327.432	1.983	30	50	EDEA	
CCC#CCN1C[C@H](NC(=O)c2cc(C)no2)C[C@H]1C(=O)NC(C)C	96166020	LDYNEAZMULHAHF-CABCVRRESA-N	346.431	1.094	30	50	EDEA	
COCC[C@@H](C)NC(=O)Nc1ccc(S(=O)(=O)[C@H](C)C#N)cc1	170616940	BFTRRBWASIQYNP-VXGBXAGGSA-N	339.417	1.919	30	50	EDEA	
Cc1c(CN2CCC(C(=O)N3CCOCC3)CC2)cc(C#N)n1C	1506412775	OSOLHEMRBJBSTL-UHFFFAOYSA-N	330.432	1.276	30	50	EDEA	
COc1cccc(CC[C@@H]2CCCN(C(=O)C[n+]3cc(O)on3)C2)c1	12706202	XVTJYZWOFZFXQH-HNNXBMFYSA-O	346.407	1.548	30	50	EDEA	
CCOc1ccccc1C(=O)N(C)CCCc1n[nH]c(N)c1C#N	120574603	IIFCLQOVWYXXBA-UHFFFAOYSA-N	327.388	1.967	30	50	EDEA	
CCCN([C@H]1CC(=O)N(C)C1=O)S(=O)(=O)c1cc(C#N)ccc1C	282839088	WCRBFBATSVNBON-ZDUSSCGKSA-N	349.412	1.025	30	50	EDEA	
N#C[C@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)CCN1C1CC1	370992690	OJEYKNHFNNCLOG-XCWSRWAASA-N	325.368	1.627	30	50	EDEA	
Cc1oc(C#N)cc1C(=O)NC[C@@H]1C[C@@H](O)CN1Cc1ccccc1	241634598	PNRCYLOBXDIBRN-JKSUJKDBSA-N	339.395	1.825	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)N1C[C@H](CO)[C@H](CN2CCCCC2)C1	91434364	CEPREYFZJAYWDV-HZPDHXFCSA-N	330.432	1.063	30	50	EDEA	
CN1CC(=O)OB(/C=C/c2ccc(Br)cc2)OC(=O)C1	169794882	DGIULDYIMUHJCF-VOTSOKGWSA-N	337.966	1.522	30	50	EDEA	
Cc1nc2ccc(N=C(O)N3CCC(F)(F)[C@@H](CO)C3)cn2n1	329805768	KWDMSQWRJPTVTK-SNVBAGLBSA-N	325.319	1.533	30	50	EDEA	
Cc1nc([C@H]2CCCN2CC(=O)N(CCC#N)CCC#N)[nH]c1C	952991756	DWWSHCDFTKLMOJ-OAHLLOKOSA-N	328.420	1.819	30	50	EDEA	
O=C(N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O)[C@@H]1CO1	1875382686	MBQNFMJVZBNFAR-QWRGUYRKSA-N	330.262	1.206	30	50	EDEA	
CC(=O)N1C[C@@H](NCc2cc(C#N)n(C)c2)CC[C@H]1C(F)(F)F	886052259	MDCKBSPCNBKRKW-JSGCOSHPSA-N	328.338	1.928	30	50	EDEA	
CCCN1CCCn2nc(CNC(=O)C3(C#N)CCOCC3)cc2C1	82109688	YKTKVMNWCCTRTO-UHFFFAOYSA-N	345.447	1.435	30	50	EDEA	
C=CCN1C[C@H](C(=O)N2CCC(Oc3ccncc3)CC2)CC1=O	65435832	UCOJXRCBECYVOI-CQSZACIVSA-N	329.400	1.486	30	50	EDEA	
C[C@H](Oc1cccc(C#N)c1)C(=O)N1C[C@H](C)[C@H](N2CCOCC2)C1	257365900	BDTIQTYARGYGIF-RLFYNMQTSA-N	343.427	1.505	30	50	EDEA	
COCC(=O)N[C@H]1CN(c2nc(C)c(C)c(C)c2C#N)C[C@@H]1C1CC1	91416678	ALJKUMFOJFKFNN-SJORKVTESA-N	342.443	1.856	30	50	EDEA	
Cc1ccc(NC(=O)N2CCN(CCn3cncn3)CC2)cc1C#N	96140165	JLLFNOYBFDBVFI-UHFFFAOYSA-N	339.403	1.308	30	50	EDEA	
N#Cc1ccc(CCC(=O)N2CCOC[C@@H]2[C@H]2CCC[C@@H]2O)cc1	331710930	CVWDVTLRTMLWPQ-KURKYZTESA-N	328.412	1.879	30	50	EDEA	
CCCN(CC#Cc1ccccc1)C(=O)CSc1n[nH]c(N)n1	55413158	DMPZIBGKMWDCLN-UHFFFAOYSA-N	329.429	1.769	30	50	EDEA	
NC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc2c(c1)OCCO2	100472536	HPCYNCFMIAMDQB-HKWRFOASSA-N	337.339	1.545	30	50	EDEA	
C[C@H]1CN/C(=N/CCNC(=O)c2ccc(Br)cc2)N1	262625708	DGXFRIHDIHIVLQ-VIFPVBQESA-N	325.210	1.116	30	50	EDEA	
Cc1nn(C)c(N)c1C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1	375032657	WWRXUIOSOHUCDU-OAHLLOKOSA-N	338.415	1.161	30	50	EDEA	
Cn1cc(N2CCC[C@@H](NCc3cnc4ccc(C#N)cn34)C2)cn1	174518633	VUBICCJRZQWCAI-OAHLLOKOSA-N	335.415	1.698	30	50	EDEA	
CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccccc1C#N)C2	91915179	CMCAHMIASCWZON-DLBZAZTESA-N	340.427	1.069	30	50	EDEA	
C/N=C(\NCc1ncnn1C)N[C@H]1CCCN(C2CCCCC2)C1	86723083	MEFZQJCFPYWLBM-AWEZNQCLSA-N	333.484	1.277	30	50	EDEA	
COc1cc(/C=N/n2cnnc2)c(Br)cc1OC(C)=O	312521	HJORXQHKYJACMJ-FZSIALSZSA-N	339.149	1.857	30	50	EDEA	
OC[C@H](O)[C@@H]1Oc2nc3ccccc3nc2/C1=N/Nc1ccccc1	19879283	OJWULAGRWCCWTE-NXCVEOEZSA-N	336.351	1.560	30	50	EDEA	
N#Cc1c(Cl)nsc1NCC1(N2CCOCC2)CCOCC1	840333126	PUNYJKCVHXDLGW-UHFFFAOYSA-N	342.852	1.961	30	50	EDEA	
C#CCCC1(CCNC(=O)COc2cccc3c2CNC3=O)N=N1	2325900143	MKMGVHUFRIVWRR-UHFFFAOYSA-N	326.356	1.391	30	50	EDEA	
CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1	96103	NJSZSPNGVSFKIG-CQSZACIVSA-N	348.311	1.442	30	50	EDEA	
CC1(C)OB(c2ccc(N3C[C@H](C(=O)O)CC3=O)cc2)OC1(C)C	170007040	FEKIQEGUUDXGER-LLVKDONJSA-N	331.177	1.423	30	50	EDEA	
C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl	12362106	FXGGULQSRNAWLZ-YVMONPNESA-N	326.809	1.844	30	50	EDEA	
CNC(=O)C[C@H]1CN(c2ccc(C#N)c(Br)c2)C[C@@H]1O	1857531429	SQNGUACRKNTQHA-GWCFXTLKSA-N	338.205	1.254	30	50	EDEA	
COCCn1ccc(C(=O)N2CCO[C@H](c3cccc(C#N)c3)C2)n1	242147452	WRYSFWPNVVIPKQ-KRWDZBQOSA-N	340.383	1.615	30	50	EDEA	
COCC1(C(=O)N[C@@H]2CCCN(c3ccccc3C#N)C2)COC1	2325811595	BBDQENFUFNLXLO-OAHLLOKOSA-N	329.400	1.306	30	50	EDEA	
COc1cc(OC)c(C(=O)ONC(=N)c2ccccn2)cc1OC	8576456	CWGPFYDCXDXCPV-UHFFFAOYSA-N	331.328	1.794	30	50	EDEA	
C#CCN(CC(=O)N1CCC[C@@H]2CCCC[C@H]21)S(=O)(=O)CC	249154148	VWXQAPABINSWEJ-LSDHHAIUSA-N	326.462	1.453	30	50	EDEA	
Cc1nn(C)c(C)c1[C@H]1[C@H](CN=c2cc[nH]cc2C#N)CC(=O)N1C	376431865	BBTJRVMGAFZKIV-SCLBCKFNSA-N	338.415	1.357	30	50	EDEA	
CN1C[C@@H](C(=O)NCCOc2ccc(C#N)cc2)c2ccccc2C1=O	377462301	ZEGFISQVQXOOSQ-GOSISDBHSA-N	349.390	1.923	30	50	EDEA	
COc1ccc(/N=C(\SC)N2CCS(=O)(=O)CC2)cc1OC	96027942	FYYGBNRKTONKHD-PFONDFGASA-N	344.458	1.785	30	50	EDEA	
CN(CCC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1	262292415	WGSXCFODBJPBHY-UHFFFAOYSA-N	336.291	1.672	30	50	EDEA	
CC[C@@H](C#N)N1CCN(S(=O)(=O)c2cc(C)sc2C)CC1	161728652	DFWIXGIHDKQHDA-ZDUSSCGKSA-N	327.475	1.973	30	50	EDEA	
N#Cc1sccc1S(=O)(=O)N1[C@H]2CC[C@H]1c1cncnc1C2	952883386	MGBPYCUWUULDGS-CABZTGNLSA-N	332.410	1.860	30	50	EDEA	
Cc1cc(C#N)nc(NC[C@@H]2CCCN(C)[C@H]2c2cncn2C)n1	886031650	IZYYDUJQSSTTMY-XJKSGUPXSA-N	325.420	1.885	30	50	EDEA	
CN1CCC(N2C[C@H](Nc3ccc([N+](=O)[O-])cc3C#N)CC2=O)CC1	1776006195	SRYLVCWKALDGMG-CYBMUJFWSA-N	343.387	1.573	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H](Cc2ccccn2)C(=O)OC)N=N1	2325899603	NJPCQWLLKVDFQG-AWEZNQCLSA-N	328.372	1.638	30	50	EDEA	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCC(=O)O)cc1	3984674	KVDJNJFVMRWUNC-OAHLLOKOSA-N	333.340	1.844	30	50	EDEA	biogenic
C=CCOCCN(C)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21	4520450	VHPNJIOHPIWBMD-UHFFFAOYSA-N	325.346	1.178	30	50	EDEA	
C[C@H](c1ccccc1)N1C[C@@H](/C(O)=N/Cc2nnn(C)n2)CC1=O	328588468	PVJAXCJQWCQVRN-YPMHNXCESA-N	328.376	1.276	30	50	EDEA	
CC(C)OCCS(=O)(=O)N1CCN([C@H]2CC[C@H](C#N)C2)CC1	330452796	KYBLFRNHECFZTK-GJZGRUSLSA-N	329.466	1.051	30	50	EDEA	
CC[C@@H]1OCCC[C@@H]1C(=O)N1CCN(c2ccc(C#N)nc2)CC1	283952688	ZRPQITDTBQFMFZ-IRXDYDNUSA-N	328.416	1.807	30	50	EDEA	
N#Cc1cc(S(=O)(=O)N2CC[C@@H](C(=O)O)C(F)(F)C2)ccc1F	289801477	RNUINSJHBBBPHH-JTQLQIEISA-N	348.302	1.428	30	50	EDEA	
COC(=O)[C@@]1(C(F)(F)F)CCN(C(=O)C2(C#N)CCOCC2)C1	804364484	SRNFRRKVLUQKHT-CYBMUJFWSA-N	334.294	1.261	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@@H]1c1ccc(F)cc1	22594973	IRCGIVYTIDNSEY-MRXNPFEDSA-N	347.390	1.015	30	50	EDEA	
N#Cc1ccc(OC[C@@H](O)CN2CCC(c3cnc[nH]3)CC2)cc1	374201003	SIYVOBJVMIQOBR-INIZCTEOSA-N	326.400	1.901	30	50	EDEA	
COc1ccc([C@@H]2c3c([nH]c(=S)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1	221274582	GTTJVGQTQGSPIB-ZJUUUORDSA-N	328.353	1.665	30	50	EDEA	
CCCNC(=O)NC(=O)COc1ccc(Br)cc1C#N	131599876	HMKMXEIVWZDNKL-UHFFFAOYSA-N	340.177	1.935	30	50	EDEA	
C=C[C@@](C)(CCOC)C(=O)N[C@H]1CCCN(c2nc(C)cc(O)n2)C1	952994192	NHQIKVKPUVQEAH-KSSFIOAISA-N	348.447	1.804	30	50	EDEA	
C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1	1775993769	KEHTXEXUOUDAAF-UHFFFAOYSA-N	333.417	1.854	30	50	EDEA	
N#Cc1nnc2ccccc2c1Sc1nnnn1[C@@H]1CCOC1	2325844023	WSCUOWSDVNXOLW-SECBINFHSA-N	325.357	1.601	30	50	EDEA	
Cc1cc(NC(=O)[C@@H]2CCCN2Cc2ccccn2)nn1CCC#N	371407918	FEXXLESUFGCBMJ-INIZCTEOSA-N	338.415	2.103	30	50	EDEA	
CC(C)(C)OC(=O)N[C@@H](CCCC#N)C(=O)NC[C@H]1CCCO1	496387749	UPBGYZJUPKEOGJ-OLZOCXBDSA-N	325.409	1.869	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-]	239164874	NBPCIVDKMLSMAG-OBPPPDSMSA-N	337.335	1.982	30	50	EDEA	
C=CCCCNS(=O)(=O)c1ccc2ccnc(NCCO)c2c1	2325823598	ZCCRLFYSKMJRED-UHFFFAOYSA-N	335.429	1.884	30	50	EDEA	
COc1ccc(CN[C@@H]2CCN(S(C)(=O)=O)C[C@H]2C)cc1C#N	252666224	AUYHYCSNSNZCFE-IUODEOHRSA-N	337.445	1.326	30	50	EDEA	
COCc1nsc(N2C[C@@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)n1	253392193	FBPCZQPNLMYEMZ-HWPZZCPQSA-N	341.396	1.534	30	50	EDEA	
COc1cc(C#N)ccc1OCCN1CCOC[C@@H]1[C@@H]1CCC[C@H]1O	284781031	LLPHSFQMPFFNMO-GVDBMIGSSA-N	346.427	1.807	30	50	EDEA	
Cc1ccc(S(=O)(=O)/N=C(\O)COc2ccccc2C(N)=O)cc1	352221	ZKSTYZOHOCSEIR-UHFFFAOYSA-N	348.380	1.818	30	50	EDEA	
C=CCOc1ccc(C(=O)N2CC[C@H](C(=O)N(C)C)C2)cc1OC	408521530	XRXVKYUIPGBFPO-AWEZNQCLSA-N	332.400	1.810	30	50	EDEA	
CCCS(=O)(=O)N1CCCC[C@@H]1C(O)=Nc1cnc(OC)cn1	328590614	KBRJNBSMDAMXCN-LLVKDONJSA-N	342.421	1.668	30	50	EDEA	
O=C(NCC/N=C(/O)N1CC[C@H](C2CCOCC2)C1)c1ccco1	328586515	YEOSUJOXFRSSGK-AWEZNQCLSA-N	335.404	1.672	30	50	EDEA	
COc1ccc(CNC[C@@H]2CCO[C@@H]2c2n[nH]c(C)n2)cc1C#N	922407955	WTJCUWNTLOROHQ-BBRMVZONSA-N	327.388	1.861	30	50	EDEA	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)[C@H](C)c2ccccn2)CC1	110705765	IFVMZVYCVLPPIO-SJLPKXTDSA-N	343.475	1.767	30	50	EDEA	
C=CCOc1ccccc1CN(CC)C(=O)Cn1nc(O)ccc1=O	55226406	HABFDMSYAMRDKH-UHFFFAOYSA-N	343.383	1.562	30	50	EDEA	
CC#CC(=O)N1CCC[C@H](N2CCN(c3ccc(OC)cc3)CC2)C1	64152540	LEXZYPZGSIPFSC-SFHVURJKSA-N	341.455	1.832	30	50	EDEA	
Cc1nc2ccccc2c(=O)n1CCC/C(O)=N/C[C@@H]1CN=C(O)O1	328589544	OVLOPXYFGOOELS-GFCCVEGCSA-N	344.371	1.754	30	50	EDEA	
CS(=O)(=O)C1(C(=O)N[C@H](C#N)c2ccccc2Cl)CCC1	332488515	RXUHRKCHEGQHDN-GFCCVEGCSA-N	326.805	1.988	30	50	EDEA	
N#Cc1ncn(C2CCN(C[C@@H](O)COc3ccccc3)CC2)n1	373406142	VOSQAKIMCLGHLL-OAHLLOKOSA-N	327.388	1.227	30	50	EDEA	
N#Cc1cccc(-n2ccc(C(=O)NC[C@@H]3CCn4ccnc4C3)n2)c1	374101954	NBRLFHLWNFFURL-OAHLLOKOSA-N	346.394	1.933	30	50	EDEA	
C=CCNc1nc(C)nc2c1CCN(c1nc(C(N)=O)cs1)CC2	72474781	YEUDTBTYBZYSAB-UHFFFAOYSA-N	344.444	1.544	30	50	EDEA	
CCC[C@H]1CN(Cc2cc(C#N)n(CC)c2)C[C@@H]1NC(=O)COC	91656486	SONSFLOZTLIIJC-RDJZCZTQSA-N	332.448	1.743	30	50	EDEA	
C=CC[C@@H](C(=O)N1CCC(NS(N)(=O)=O)CC1)c1ccccc1	629188166	QMFBQAMNPJPHTI-OAHLLOKOSA-N	337.445	1.130	30	50	EDEA	
CC(C)n1cc(C#N)c(NC(=O)Cc2ccccc2S(C)(=O)=O)n1	252483397	FATPKAJSQHJUOK-UHFFFAOYSA-N	346.412	1.920	30	50	EDEA	
O=C(C1CCCC1)N1CSC[C@@H]1/C(O)=N/Cc1nc(O)n[nH]1	330050031	LGYZIDBLSRSEAL-SECBINFHSA-N	325.394	1.059	30	50	EDEA	
O=C1CCCN1C1CCN(/C(O)=N/[C@@H]2CCc3c[nH]nc3C2)CC1	329862610	RGLYSRFTRLAXCG-CYBMUJFWSA-N	331.420	1.268	30	50	EDEA	
COCCN1CCCN(C(=O)NCC2CCC(C#N)CC2)CC1=O	241837534	SKWHWUBAPCEPKN-UHFFFAOYSA-N	336.436	1.207	30	50	EDEA	
Cn1c(N[C@H](c2ccccc2)[C@@H]2CCCO2)c(C#N)c(=O)n(C)c1=O	171372539	GIEYTARSCNSDJQ-LSDHHAIUSA-N	340.383	1.288	30	50	EDEA	
C=CC[C@@H](C(=O)N[C@@H](Cn1cncn1)C(=O)OC)c1ccccc1	1120547879	PAIHELKDCJUDSB-CABCVRRESA-N	328.372	1.296	30	50	EDEA	
C#CCCC1(CCC(=O)N2[C@H](C(=O)N(C)C)C[C@@H]3OCC[C@@H]32)N=N1	1875368651	HXPQUZGYYSNFQI-IHRRRGAJSA-N	332.404	1.189	30	50	EDEA	
N#Cc1cc2c([nH]c1=O)CCN(C(=O)c1cc(-c3ccccc3)n[nH]1)C2	225682453	ZYGSKQXOXYNODZ-UHFFFAOYSA-N	345.362	1.835	30	50	EDEA	
C#CCN(Cc1ccc(N(C)C(C)C)nc1)[C@@H]1CCS(=O)(=O)C1	225394189	FEFVRYREUDSCTG-MRXNPFEDSA-N	335.473	1.549	30	50	EDEA	
N#Cc1ccc(-n2ccc(NC(=O)CN3CCOCC3)n2)c(Cl)c1	360741217	VVHQEKJTMRZMPQ-UHFFFAOYSA-N	345.790	1.668	30	50	EDEA	
C[C@H](OCC1CC1)C(=O)NS(=O)(=O)c1cccc(F)c1C#N	159923891	FDELGTBXPCOHKJ-VIFPVBQESA-N	326.349	1.317	30	50	EDEA	
C#C[C@H](NC(=O)N1CCN(c2nccnc2C)CC1)c1ccccc1	827241410	VDZWZQOUOBXLQE-KRWDZBQOSA-N	335.411	1.991	30	50	EDEA	
C#CCCC1(CCC(=O)NCCNc2ncnc3c2cnn3C)N=N1	2325894818	RDEWHVAOSNGVHY-UHFFFAOYSA-N	340.391	1.247	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)o1	65500379	VKPYAFCLCFNCQM-DOTOQJQBSA-N	325.364	1.790	30	50	EDEA	
N#Cc1ccc(Cn2nnn(-c3ccccc3)c2=O)c(OC(F)F)c1	439548368	YQFTZDKDLWWGMJ-UHFFFAOYSA-N	343.293	1.950	30	50	EDEA	
CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)c1cc(C#N)c[nH]1	328644812	ZJQLTBXGUQTSJX-WMLDXEAASA-N	340.431	1.775	30	50	EDEA	
CN1CC[C@H](N2CCC(NC(=O)[C@]3(C#N)CC34CCCC4)CC2)C1=O	333532181	YJVPPIOAAJKALI-HNAYVOBHSA-N	344.459	1.272	30	50	EDEA	
C[C@@H]1CN(CCCC2(C#N)CCOCC2)C[C@H]1C(=O)N1CCOCC1	375477903	HRRXQQWMWGPCTR-IAGOWNOFSA-N	349.475	1.514	30	50	EDEA	
CCOC[C@@H]1CCN(/C(O)=N/Cc2ncccc2S(C)(=O)=O)C1	331164585	SOAVHOQBECMFSU-GFCCVEGCSA-N	341.433	1.258	30	50	EDEA	
C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(C/C=C/C)c(=O)n1C	8704240	QKYDHHMMZZPEOQ-VOTSOKGWSA-N	342.403	1.245	30	50	EDEA	
CCN1CCO[C@@H](CN2CCN(c3ccc(C#N)cc3F)CC2)C1	363496951	ULHHSSAVGQHGIL-MRXNPFEDSA-N	332.423	1.540	30	50	EDEA	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2cccnc2)CC1	1258221177	IGQWJLWEEJTRRT-UHFFFAOYSA-N	328.397	1.464	30	50	EDEA	
CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3ncccc3C#N)CC2)O1	1775958038	YZMZHERCLLZRAM-JKSUJKDBSA-N	328.416	1.805	30	50	EDEA	
COC(=O)C1=C(C(C)=O)[C@H](c2cccc(OC)c2)N2NN=NC2=N1	1417452	ONBCHFJFSVKGDN-ZDUSSCGKSA-N	329.316	1.309	30	50	EDEA	
CCc1noc(C)c1/C(O)=N/C[C@@H]1CCC[C@@H]1NS(C)(=O)=O	330931450	UFHMMGOKCGTHGA-JQWIXIFHSA-N	329.422	1.568	30	50	EDEA	
COc1ccc(CN2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)cc1C#N	284527680	KRFBSPFHIDROST-FUHWJXTLSA-N	343.427	1.669	30	50	EDEA	
Cc1cc(C#N)c(O)nc1C(=O)Nc1cc([C@@H]2CCCOC2)nn1C	1362499097	ZQQWPHRWEKVLLO-LLVKDONJSA-N	341.371	1.847	30	50	EDEA	
C#CCN1CCN(S(=O)(=O)c2ccccc2-c2ccno2)CC1	390833401	GZASNGGKEKOHRG-UHFFFAOYSA-N	331.397	1.281	30	50	EDEA	
CCN1C(=O)CC[C@H](CN=c2cc[nH]c(C#N)c2)[C@H]1c1nccn1C	952852917	PKSVVNYJWJGNFB-DYVFJYSZSA-N	338.415	1.520	30	50	EDEA	
Cc1c(Cl)cnc(N2CCC[C@@](O)(Cc3nncn3C)C2)c1C#N	886065523	HZRUNQRQMHLYSH-MRXNPFEDSA-N	346.822	1.618	30	50	EDEA	
N#Cc1ccc(CC(=O)N2CCC([C@@H]3CC[C@H](C(N)=O)O3)CC2)cc1	1775957947	UMGQEIUUBVEHMM-DLBZAZTESA-N	341.411	1.372	30	50	EDEA	
N#Cc1occc1S(=O)(=O)N1CCC[C@H]([C@]23CC[C@H]2CCN3)C1	2325778236	KTYSTAUQFCPWHV-XEZPLFJOSA-N	335.429	1.694	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc(OC)c(OCC(=O)O)c2)N=N1	2325900651	DBGXOVYUUQEBKK-UHFFFAOYSA-N	345.355	1.854	30	50	EDEA	
N#Cc1cccc(-c2nc(NC(=O)c3cc4n(n3)CCCC4=O)n[nH]2)c1	1472635883	QEISOOQQQUETGW-UHFFFAOYSA-N	347.338	1.769	30	50	EDEA	
CC(=O)N1CCN([C@@H]2CN(Cc3ccc(C#N)cc3)C[C@@H]2C)CC1	229828623	YFIQMWSUQJIMRL-HNAYVOBHSA-N	326.444	1.543	30	50	EDEA	
Cc1n[nH]cc1CN/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1	328629146	OLSVHNZISPRXGX-HOCLYGCPSA-N	328.420	1.810	30	50	EDEA	
C=C(C)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1)C(=O)O	630317460	PWBCTYDSPANSCU-KGLIPLIRSA-N	337.420	1.450	30	50	EDEA	
C[C@@H](C[S@](C)=O)N(C)S(=O)(=O)c1ccc(C#N)cc1Cl	185769999	XWGIFKNWHUFFRR-UGZDLDLSSA-N	334.850	1.599	30	50	EDEA	
C=CCNC(=O)[C@@H](C)N1CCCN(C(=O)c2ccc(F)cc2C)CC1	1197885411	GFUVASVFZBLEJM-OAHLLOKOSA-N	347.434	1.973	30	50	EDEA	
CC(C)c1ccc(N[C@@H]2CCCN(C(=O)C[n+]3cc(O)on3)C2)cc1	11821462	XEBGNXGEPFDHDS-MRXNPFEDSA-O	345.423	1.894	30	50	EDEA	
C=C(C)COc1cccc(C(=O)NCCN2CCC[C@@H](C(N)=O)C2)c1	55402120	ZSMMCIZNXVQRRS-MRXNPFEDSA-N	345.443	1.569	30	50	EDEA	
N#Cc1ccc(NCC(=O)N2CCOC[C@H]2[C@H]2CCCC2=O)cc1	331717511	HGQLNSRHAVVVGI-CVEARBPZSA-N	327.384	1.567	30	50	EDEA	
C[C@@H](CC#N)N(C)S(=O)(=O)NCCc1cccc([N+](=O)[O-])c1	282308069	NCCIWBMZIFTDPL-NSHDSACASA-N	326.378	1.206	30	50	EDEA	
CNS(=O)(=O)c1cccc(N=C(O)N[C@@H]2CC[C@@H](OC)C2)c1	331021688	YNYPNKXVUNDGRJ-VXGBXAGGSA-N	327.406	1.297	30	50	EDEA	
CNS(=O)(=O)[C@H]1CCCN(C(=O)/C=C/c2ccccc2C#N)C1	369293316	LMPRGDNUTBDURU-HVHJFMEUSA-N	333.413	1.112	30	50	EDEA	
CC(C)[C@H]1C[C@H](N2CCCC2)CN1S(=O)(=O)N(C)CCC#N	1365006203	RXFFJLHEXILJKN-LSDHHAIUSA-N	328.482	1.271	30	50	EDEA	
COc1cc(CN2CCN(C)[C@H](c3nc(C)no3)C2)ccc1C#N	285639087	WZYGIUIUACFTEB-HNNXBMFYSA-N	327.388	1.747	30	50	EDEA	
C=C1C(=O)[C@]23C[C@H]1CC[C@@]2(O)[C@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]([C@@H]3O)[C@@H]21	238755463	AZDQVPBPXMWTKM-QRPONAKDSA-N	346.423	1.756	30	50	EDEA	biogenic
Cc1nc(CN2CC[C@@H](Nc3ncccc3C#N)[C@H](O)C2)cs1	299754855	ACMHZPCJKLPAPV-HUUCEWRRSA-N	329.429	1.766	30	50	EDEA	
N#CCc1ccccc1CC(=O)N[C@H]1C[C@H](Cn2ccnc2)C[C@@H]1O	1857527046	OXRHMKBFGBUMAF-WBAXXEDZSA-N	338.411	1.448	30	50	EDEA	
CC(C)(C)c1cc(/C(O)=N/C[C@@H]2CCC[C@H]2NS(C)(=O)=O)no1	330930722	QLLXZROQFKWESX-WDEREUQCSA-N	343.449	1.995	30	50	EDEA	
C=C(CN(C)C)C(=O)Nc1ccccc1C(=O)N1CCC[C@H](O)C1	952876843	GFNAQEHIXBRKLT-AWEZNQCLSA-N	331.416	1.340	30	50	EDEA	
C=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3C(C)C)n(C)c1=O	10336146	HDLMYMQOYLFNAX-LBPRGKRZSA-N	344.419	1.638	30	50	EDEA	
COC[C@@](C)(C#N)/N=C(/O)c1cc(Br)c(C)n(C)c1=O	331227635	YOZWFODKOKMBBG-CYBMUJFWSA-N	342.193	1.690	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC[C@@H](Cc2ccccc2)C(=O)O)cn1	614351906	PEQHRWAXGOYVCW-CYBMUJFWSA-N	345.380	1.175	30	50	EDEA	
C=CCN(Cc1ccc(C)s1)C(=O)[C@@H]1CCCN1S(C)(=O)=O	55252794	FLJGYXSHFDMFOD-AWEZNQCLSA-N	342.486	1.995	30	50	EDEA	
O=C1CN(/C(O)=N/CCC2CCOCC2)CCN1CC(F)(F)F	329298291	UFFWAEZQKMEAIS-UHFFFAOYSA-N	337.342	1.424	30	50	EDEA	
C#C[C@H](NC(=O)N1CCCN(c2nccc(OCC)n2)CC1)C(C)C	253432162	WXSARJCZHGDTEV-HNNXBMFYSA-N	345.447	1.755	30	50	EDEA	
N#C[C@@H]1COCCN1C(=O)[C@H]1CCCN(C(=O)NC2CCCC2)C1	253431138	OHYYFJLENZJBAF-DZGCQCFKSA-N	334.420	1.102	30	50	EDEA	
Cc1nccc(N/C(O)=N/[C@H]2CCO[C@@H]2c2c(C)nn(C)c2C)n1	328639733	XBDBQGPFWBSXPV-WFASDCNBSA-N	330.392	1.991	30	50	EDEA	
CC(C)(O)c1cn([C@@H]2CCCC[C@@H]2/N=C(/O)Nc2cccnn2)nn1	328606223	QTLXNOMXIHRDBR-NWDGAFQWSA-N	345.407	1.805	30	50	EDEA	
Cc1nn(CC(F)(F)F)cc1/C(O)=N/[C@H]1CCCS(=O)(=O)C1	331042271	FGNVAHYVCVGWGE-VIFPVBQESA-N	339.339	1.636	30	50	EDEA	
COc1nccc(N2CCC[C@@H](C(=O)c3nccn3C)C2)c1C#N	77407493	RVZHJMVVQVDSQM-GFCCVEGCSA-N	325.372	1.795	30	50	EDEA	
CC[C@@H](CNC(=O)c1ccc(C#CC(C)(C)O)cc1)N1CCOCC1	952990874	ULMWDCZPISPLDG-SFHVURJKSA-N	344.455	1.650	30	50	EDEA	
COCC[C@H](C)NC(=O)Nc1ccc(S(=O)(=O)[C@H](C)C#N)cc1	170616939	BFTRRBWASIQYNP-NWDGAFQWSA-N	339.417	1.919	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC[C@@](C(N)=O)(c3ccccc3)C2)N=N1	952882249	SUQLHGSPMQDQMZ-SFHVURJKSA-N	338.411	1.998	30	50	EDEA	
Cc1cc(C(=O)NCC#C[C@@H]2CCCCO2)n(C2CCOCC2)n1	891107057	PDCSFAXSAGWGLD-INIZCTEOSA-N	331.416	1.845	30	50	EDEA	
COc1ccc(/C=N/N=C(\S)N[C@@H]2CCS(=O)(=O)C2)cc1	8829863	ANGNMYHLYVPNQE-GYBQTFJISA-N	327.431	1.092	30	50	EDEA	
C=CCNc1ccccc1C(=O)N1CCN(CC(=O)NC(C)C)CC1	55369031	WZVCWOLOLBMNCA-UHFFFAOYSA-N	344.459	1.567	30	50	EDEA	
Cc1nc(C#N)c(C#N)n1CC(=O)N1c2ccccc2NC(=O)C1(C)C	135483044	GZNXVHRUSWLPHI-UHFFFAOYSA-N	348.366	1.699	30	50	EDEA	
CN1CCO[C@@H](COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1	310511443	HEOCHHFXYRSDKK-MRXNPFEDSA-N	333.237	1.695	30	50	EDEA	
C=CCn1nnnc1S[C@@H]1CCN(c2ccccc2OC)C1=O	121805647	BUEQODGOPGPDBH-CYBMUJFWSA-N	331.401	1.765	30	50	EDEA	
N#Cc1ccc([C@H](O)CN2CCCN(C3CCOCC3)CC2)cc1	371213914	VHFVSBWCWAMASO-LJQANCHMSA-N	329.444	1.778	30	50	EDEA	
CC(C)n1ncc2c1C[C@H](/N=C(/O)Cn1ccc(O)nc1=O)CC2	329527451	SBRZMEQEOVPPJW-GFCCVEGCSA-N	331.376	1.240	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NCCCc2csc(N)n2)o1	828166484	NEKHOTGNINTITO-UHFFFAOYSA-N	333.413	1.803	30	50	EDEA	
C=CCN1C[C@H]2CN(C(=O)c3ccc(OC)cc3C)C[C@@]2(C(=O)O)C1	1565514400	IGISZPFLNXJTBU-LIRRHRJNSA-N	344.411	1.648	30	50	EDEA	
OCC#Cc1csc(CN2C[C@@H](O)[C@H](Cc3ccncc3)C2)c1	1529172475	MRYISBHRLBLEHO-SJLPKXTDSA-N	328.437	1.522	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(CCOc2ccc(C#N)cc2)CCO1	328625625	DJKULBZKKICOJA-INIZCTEOSA-N	327.388	1.622	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N=N1	952879981	ILWKEBUDXSJOEE-UHFFFAOYSA-N	340.309	1.995	30	50	EDEA	
Cc1nnc(NC[C@@H]2OCCN(C)[C@H]2c2ccnn2C)c(C#N)c1C	886081996	QRCPCHQHDBRVLW-HOTGVXAUSA-N	341.419	1.182	30	50	EDEA	
C=C[C@@](C)(O)CC(=O)NCCS(=O)(=O)c1ccc(Cl)cc1	253419551	PEMDHZNEVVYYQD-CQSZACIVSA-N	331.821	1.557	30	50	EDEA	
C=CCN1CC[C@@H](Nc2cccc(C(=O)N3CCC[C@@H](O)C3)c2)C1=O	253419694	GFKNYTXECXNKNW-IAGOWNOFSA-N	343.427	1.482	30	50	EDEA	
N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1c[nH]c2ccccc12	245257378	YZFMIXMTCNOJCK-QLBQGHSSSA-N	334.426	1.651	30	50	EDEA	
Cn1nccc1S(=O)(=O)N1CCC(c2ccc(C#N)cn2)CC1	874435200	MNNRDYUFVFLYHJ-UHFFFAOYSA-N	331.401	1.255	30	50	EDEA	
C=C[C@@H]1OCC[C@H]1CNC(=O)N1CCC[C@H](Cc2nc(C)no2)C1	895445504	YTOVJYBAFZDZPZ-ILXRZTDVSA-N	334.420	1.933	30	50	EDEA	
N#Cc1cnn2c(O)cc(CN3CCCC[C@@H]3[C@@H]3CCCO3)nc12	1473884334	GTIPTQDJNWRBGN-CABCVRRESA-N	327.388	1.840	30	50	EDEA	
CCOC(=O)C1=C(N)Oc2ccccc2[C@H]1[C@H](C#N)C(=O)OCC	75897	WTICPMGJMIXVNO-AAEUAGOBSA-N	330.340	1.599	30	50	EDEA	
COCCN1CCC[C@]2(CCCN2C(=O)c2cccc(C#N)c2)C1=O	2356148421	VLHLXDAFNUGUOT-IBGZPJMESA-N	341.411	1.802	30	50	EDEA	
N#Cc1ccc(-n2ccc(NC(=O)N3CC[C@H](C(=O)O)C3)n2)c(F)c1	417759450	DRDNSUOBEWRTES-NSHDSACASA-N	343.318	1.821	30	50	EDEA	
Cc1conc1N/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1nccs1	328645679	SHMKKCVMPJCZGB-QWRGUYRKSA-N	339.396	2.378	30	50	EDEA	
N#Cc1cc(C(=O)N2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)ccc1F	285384447	GAGXEDUVPLHFEG-GOEBONIOSA-N	345.374	1.440	30	50	EDEA	
Cn1nnc(C/N=C(/O)[C@]2(C)CCCN(C(=O)c3ccccc3)C2)n1	328588282	NJRNWGDCBNUMNJ-QGZVFWFLSA-N	342.403	1.609	30	50	EDEA	
CCc1ncc(/C(O)=N/[C@H]2CCCN(c3nccn(C)c3=O)C2)s1	328632291	LIGQUKAFWWCHBO-NSHDSACASA-N	347.444	1.773	30	50	EDEA	
Cc1nn(C)c2c1N(C(=O)CC/N=C(/O)c1ccsc1)CCO2	329800820	JAHPJNUIOPMNSF-UHFFFAOYSA-N	334.401	1.910	30	50	EDEA	
C[C@@H](OC[C@@H]1CCCO1)C(=O)N1CCN(c2ncccc2C#N)CC1	299342424	FHTFGKDLNGMUAL-ZBFHGGJFSA-N	344.415	1.186	30	50	EDEA	
NC(=S)C(=NNc1ccc(Cl)cc1)C(=O)N1CCOCC1	254444043	WRNWEMDDXTZGCV-UHFFFAOYSA-N	326.809	1.253	30	50	EDEA	
C=CCNC(=O)c1cnn(-c2nccc(-c3ccco3)n2)c1COC	299778743	PSJKTYFFURSMMT-UHFFFAOYSA-N	339.355	1.985	30	50	EDEA	
CNC(=O)C1CN(C(=O)c2ccc(COc3ccccc3C#N)o2)C1	186138742	UKGTZEZQKBDVPJ-UHFFFAOYSA-N	339.351	1.548	30	50	EDEA	
C[S@@](=O)c1nncn1-c1nc2c(c(C#N)c1C#N)CCCCCC2	280734741	NOWYSXISTODPTF-XMMPIXPASA-N	340.412	1.802	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(Cc3cc(C)no3)CC2)N=N1	952880528	GSAHMMIZBOXHAE-UHFFFAOYSA-N	329.404	1.983	30	50	EDEA	
CCN1C(=O)CC[C@H](CNc2nccnc2C#N)[C@H]1c1nccn1C	952852971	RVHYMPOJEPUXRE-DOMZBBRYSA-N	339.403	1.493	30	50	EDEA	
COc1ccc(CNC(=O)N2CC(Oc3nccs3)C2)cc1C#N	1875294007	KNHUAWJULCUMED-UHFFFAOYSA-N	344.396	1.996	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC3(C2)OC[C@@]2(C(=O)OC)C[C@@H]32)N=N1	2325892758	AYPNCPGBUJDOKV-DOMZBBRYSA-N	331.372	1.133	30	50	EDEA	
CC1(C)OB(c2cccc3c2[C@H](CC(=O)O)CC(=O)O3)OC1(C)C	170007371	NDQHPSNIMVSTID-SNVBAGLBSA-N	332.161	1.853	30	50	EDEA	
Cc1ccc(-n2cccn2)cc1N=C(O)N1CCN2CCOC[C@@H]2C1	328594680	KQUOWCJLENXDOO-INIZCTEOSA-N	341.415	1.743	30	50	EDEA	
C=C(C)C(=O)O[C@H]1[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12	77868540	YMJIVGRYUQDAJT-YGEZULPYSA-N	328.361	1.502	30	50	EDEA	
C[C@@H](c1nnnn1C1CC1)N1CCCN(c2ncccc2C#N)CC1	375462195	LWWQVYPERHQEAP-ZDUSSCGKSA-N	338.419	1.548	30	50	EDEA	
N/C(=N\OC(=O)CN1C(=O)c2ccccc2C1=O)c1cccs1	253411647	OWIRGWAYJMHSBI-UHFFFAOYSA-N	329.337	1.208	30	50	EDEA	
CCc1nc([C@H](C)N(C)C[C@@H](C)NC(=O)c2cc(C#N)c[nH]2)n[nH]1	1445690413	RSOCTSNRFTZISA-MNOVXSKESA-N	329.408	1.378	30	50	EDEA	
Cc1cc(F)ccc1[C@@H]1C(=O)NCCN1C(=O)c1c[nH]c(C#N)c1	185589377	PTNPLZWDWZZBMR-OAHLLOKOSA-N	326.331	1.647	30	50	EDEA	
C=C1CC(CNS(=O)(=O)c2ccc3c(c2)CS(=O)(=O)C3)C1	2325782665	SNZKFPPBWZRKCP-UHFFFAOYSA-N	327.427	1.360	30	50	EDEA	
C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CC=C)c1=N	100627459	FXMWMYOYDVHBOK-UHFFFAOYSA-N	349.394	1.539	30	50	EDEA	
CCCc1c(NC(=O)Cn2cnnn2)cnn1-c1cccc(C#N)c1	368940536	HZFUESVOHMTCOU-UHFFFAOYSA-N	336.359	1.322	30	50	EDEA	
C=CCOc1ccccc1C(=O)N1C[C@H](O)[C@H](Cc2cc(C)[nH]n2)C1	1704351713	QSQGSYIIOPTCMN-PBHICJAKSA-N	341.411	1.959	30	50	EDEA	
N#Cc1nccn1CC(=O)N1CCC(NC(=O)c2ccccc2)CC1	253418480	SHDBKBROMOJNKO-UHFFFAOYSA-N	337.383	1.176	30	50	EDEA	
Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2ccc(C#N)cc2)n1	952888019	YGNAKJZCGLLFES-JKSUJKDBSA-N	337.383	1.656	30	50	EDEA	
C=CCCS(=O)(=O)N1CC(C)(C)[C@H]1c1nccn1CCOC	952893460	IZCJTSMRPOEJTD-CYBMUJFWSA-N	327.450	1.818	30	50	EDEA	
N#Cc1ccccc1S(=O)(=O)N1CCC(C2(C(=O)O)CC2)CC1	1875281038	MLMHUCBIHCRETP-UHFFFAOYSA-N	334.397	1.824	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2C[C@@]3(C)CCCN3S2(=O)=O)N=N1	2325891365	BKRYLVYXXHRGJK-TZMCWYRMSA-N	338.433	1.025	30	50	EDEA	
C=CCSc1nnc(NC(=O)CSc2nncn2C)s1	9583581	QCZVMXLOIOIDCZ-UHFFFAOYSA-N	328.448	1.676	30	50	EDEA	
Cc1cc(C)c2c(n1)nn1c(N3CCN(CC#N)CC3)cc(C)nc21	20590236	QGWPQGZMYLHNMO-UHFFFAOYSA-N	335.415	1.848	30	50	EDEA	
CCn1c(C)nnc1CN(C)[C@@H]1CCN(C[C@@H](C#N)CCC#N)C1	229830290	KXNANOXXOKLOIS-HZPDHXFCSA-N	329.452	1.556	30	50	EDEA	
CO[C@@H]1C[C@@H](c2nc(C)n[nH]2)N(C(=O)Cc2ccc(C#N)cc2)C1	284614880	ONECWZHXESRJIS-CABCVRRESA-N	325.372	1.516	30	50	EDEA	
COc1ncc(CN2CCN(c3nccnc3C#N)C[C@H]2C)c(C)n1	337185140	OFESXCFONCKXTE-GFCCVEGCSA-N	339.403	1.166	30	50	EDEA	
C=CCn1c(S[C@H](CC)C(=O)N(C)C)nnc1C1CCNCC1	426490212	KQVLFQHOCBCBLF-CYBMUJFWSA-N	337.493	1.890	30	50	EDEA	
CCN1CCC[C@H]1[C@H]1CCCN1C(=O)CN(C)c1ccc(C#N)cn1	247965985	GLMWTDQNUAZEIE-DLBZAZTESA-N	341.459	1.865	30	50	EDEA	
C#CCOc1ccccc1CN1CCC2(CC1)C(=O)NCCCN2C	67894842	OPWGLHZNWNCDFI-UHFFFAOYSA-N	341.455	1.485	30	50	EDEA	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N1CCC(C#N)(c2ccccn2)CC1	373858336	GJCMEVTUDIBFAQ-HOTGVXAUSA-N	342.443	1.622	30	50	EDEA	
CC(=O)N[C@@H]1CCN(C(=O)c2ccc(-c3cccc(C#N)n3)cc2)C1	426511984	CLABKHSGZQELNL-QGZVFWFLSA-N	334.379	1.971	30	50	EDEA	
Cn1ccnc1SCCNC(=O)c1ccc(C#CC(C)(C)O)o1	952872993	UIJSISIKQJGKIP-UHFFFAOYSA-N	333.413	1.658	30	50	EDEA	
CN(Cc1cccs1)C(=O)Cn1c2c(cc(C#N)c1=O)CCC2	952879755	RSOBNXDZQHWRJP-UHFFFAOYSA-N	327.409	1.929	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)N=N1	952880107	CBTCPCOWVJEMKV-AWEZNQCLSA-N	345.447	1.153	30	50	EDEA	
C=CCC1(OC)CCN(C(=O)c2cc(CN3CCOCC3)on2)CC1	67672963	IWJHCIVDROXIIE-UHFFFAOYSA-N	349.431	1.704	30	50	EDEA	
Cc1nc2cncc(N3CCN(/C(O)=N/[C@H]4C=CCCC4)CC3)n2n1	328646506	SPMCHENCIQSQJV-AWEZNQCLSA-N	341.419	1.577	30	50	EDEA	
CCn1cc(/C=N/NS(=O)(=O)c2cc(OC)ccc2OC)cn1	6711570	OOTBPIFIKYZHCD-OVCLIPMQSA-N	338.389	1.233	30	50	EDEA	
CC/N=C(/NCc1nc(C2CC2)no1)N1CC[C@@H]2CCN(C)[C@H]2C1	253370943	YNOOOCFKEZKUKY-JSGCOSHPSA-N	332.452	1.439	30	50	EDEA	
CCC1(C/N=C(/O)N2CC(=O)N(CC(F)(F)F)C2)CCOCC1	330180157	NEFMZFUDLVDWOL-UHFFFAOYSA-N	337.342	1.771	30	50	EDEA	
C#CCNC(=O)c1cn([C@H]2CCCN(C(=O)OC(C)(C)C)C2)nn1	491442038	ZDMREYQVSZPFHQ-LBPRGKRZSA-N	333.392	1.213	30	50	EDEA	
C#CCOc1cc(C(=O)N2C[C@H]3COC[C@@H]2CN(C)C3)ccc1OC	1704302654	BNHWICGCKIQPFQ-HOCLYGCPSA-N	344.411	1.110	30	50	EDEA	
Cc1cc(S(=O)(=O)N[C@@H](CC(=O)O)c2ccccn2)ccc1C#N	1875264270	NVMPEBUCNDXEAR-HNNXBMFYSA-N	345.380	1.756	30	50	EDEA	
CC(=O)N1C[C@@H](NC(=O)c2cc(C#N)c[nH]2)CC[C@H]1C(F)(F)F	886035050	WSGLWOGSZCENOF-JQWIXIFHSA-N	328.294	1.558	30	50	EDEA	
C=CCN(CCSc1ccccc1)C(=O)Cn1[nH]c(=O)ccc1=O	55308684	YJJUMDRNNZAVGA-UHFFFAOYSA-N	345.424	1.344	30	50	EDEA	
CCN1Cc2ccccc2C[C@H]1C(=O)N1CCCn2nc(C#N)cc2C1	65395725	RDXOWXCGFJLBJP-IBGZPJMESA-N	349.438	1.934	30	50	EDEA	
CN1CC(=O)OB(c2ccc(Oc3ccccc3)cc2)OC(=O)C1	170175198	CNESZYZMCMZYEZ-UHFFFAOYSA-N	325.129	1.206	30	50	EDEA	
N#Cc1ccc(CN2CCC[C@](O)(C(=O)N3CCCC3)C2)cc1F	331738949	VDVUENRYCCWVOP-GOSISDBHSA-N	331.391	1.647	30	50	EDEA	
Cc1noc([C@H](N/C(O)=N/C[C@@]2(C)CCCO2)C2CCOCC2)n1	328627120	MJVBMYSHIYLJNH-CZUORRHYSA-N	338.408	1.918	30	50	EDEA	
Cc1cc(C[C@H](C)/N=C(/O)N2CCN(C3CCOCC3)C[C@@H]2C)n[nH]1	330260341	OFUFMCKRTVCCDP-ZFWWWQNUSA-N	349.479	1.748	30	50	EDEA	
C[C@H]1CC[S@](=O)CCN1S(=O)(=O)c1ccc(F)c(C#N)c1	239672586	BTYHUKKOAXBHMA-FVINQWEUSA-N	330.406	1.229	30	50	EDEA	
Cc1c(C#N)c(N2CCC(NS(C)(=O)=O)CC2)nc2ccccc12	590684928	PGQGXPNZFDJVOS-UHFFFAOYSA-N	344.440	1.933	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2csc(CNC(C)=O)n2)N=N1	1875368766	OTMDKIONBKHQAG-UHFFFAOYSA-N	333.417	1.751	30	50	EDEA	
CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(N)c1N	1398004	MQSMNFPBYMXFMN-UHFFFAOYSA-N	332.747	1.513	30	50	EDEA	
CCN(CC(=O)O)C1CC(/N=C(/O)c2ccc(OC)c(OC)c2)C1	328646683	SUPGGKNWVADUCF-UHFFFAOYSA-N	336.388	1.946	30	50	EDEA	
N#CC1(c2ccccn2)CCN(C[C@H](O)COCC(F)(F)F)CC1	367913305	ZUKOUYHEECCPAZ-ZDUSSCGKSA-N	343.349	1.879	30	50	EDEA	
Cn1ncc(C(F)(F)F)c1CNC(=O)Nc1ccn(CC#N)n1	888100355	CNDCQRFLLZXFTJ-UHFFFAOYSA-N	327.270	1.481	30	50	EDEA	
COc1cccc([C@H](C(=O)O)N2CCCn3nc(C#N)cc3C2)c1	1506421208	GZJLJEFPKZJXBB-MRXNPFEDSA-N	326.356	1.795	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC(c3nc(N)n[nH]3)CC2)o1	1506398055	UGIDUUOZVHEZQR-UHFFFAOYSA-N	343.387	1.122	30	50	EDEA	
N#CCc1ccccc1CC(=O)N[C@@H]1C[C@@H](Cn2cccn2)C[C@H]1O	1875401442	YHRPFDPGOGSBRI-ZTFGCOKTSA-N	338.411	1.448	30	50	EDEA	
COc1ccc(C(=O)N[C@H](C)C(O)=Nc2nc(C(C)=O)cs2)nn1	328593360	DXKHRTUXJGFSKW-SSDOTTSWSA-N	349.372	1.551	30	50	EDEA	
C=CCOc1ccccc1C(=O)N1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1	368491597	WDFBTOQELWBSCA-VXGBXAGGSA-N	342.317	1.987	30	50	EDEA	
COc1ccc(CNC[C@]2(N3CCOCC3)CCCOC2)cc1C#N	378149731	KGRYJQZDSLOHAZ-LJQANCHMSA-N	345.443	1.538	30	50	EDEA	
N#Cc1ccc(N2CCC(N3C(=O)[C@@H]4CCCN4C3=O)CC2)nc1	242048102	VSTWFKKGCJTKGN-AWEZNQCLSA-N	325.372	1.349	30	50	EDEA	
C[C@@H]1OCCC[C@@H]1C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	188970666	TWPWDHLPDJTIEV-WFASDCNBSA-N	325.372	1.952	30	50	EDEA	
Cc1cccc(C(=O)N2CCCN(C(=O)c3ccc(C#N)nc3)CC2)n1	1772705964	XAEYMZQYFLQNOX-UHFFFAOYSA-N	349.394	1.645	30	50	EDEA	
C[C@@H]1CN(/C(O)=N/Cc2ncnn2C(C)(C)C)C[C@]2(CCOC2)O1	328586661	USBDZNJZHHZWGZ-WBMJQRKESA-N	337.424	1.327	30	50	EDEA	
CN1C(=O)CC[C@@H]1C(=O)N1CCC(Oc2ccc(C#N)cc2)CC1	365402185	IMXMLXDXZFVURS-MRXNPFEDSA-N	327.384	1.549	30	50	EDEA	
O=C(OB(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)C(F)(F)F	170154140	CWBHKBKGKCDGDM-UHFFFAOYSA-N	349.854	1.288	30	50	EDEA	
CN(C)[C@@]1(CNC(=O)c2ccc(C#CC(C)(C)O)o2)CCSC1	65381672	ICEVZYXNJSYHPL-QGZVFWFLSA-N	336.457	1.569	30	50	EDEA	
CC(=O)c1cccc(NC(=O)CO/N=C2/CCCc3nonc32)c1	4581539	FZHHHZCHHYPCCU-AQTBWJFISA-N	328.328	1.968	30	50	EDEA	
CN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNc2ncccc2C#N)n1	328638541	PDAFJQIHNFLLBM-KBPBESRZSA-N	341.394	1.838	30	50	EDEA	
CCc1nn(C)cc1/C(O)=N/[C@@H]1CCCN(c2nccn(C)c2=O)C1	328624217	CGXXLPVBZKFDDT-GFCCVEGCSA-N	344.419	1.050	30	50	EDEA	
COCC/N=C(/O)N[C@H]1CCCC[C@H]1n1cc(C(C)(C)O)nn1	328608531	ZJSHDPVZZSBDIZ-NWDGAFQWSA-N	325.413	1.139	30	50	EDEA	
C=CCNc1ncnc2c1CCN(C(=O)COC[C@H]1CCCO1)CC2	72439294	OTYYWTZBIDFGDI-CQSZACIVSA-N	346.431	1.197	30	50	EDEA	
CCn1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)cn1	132241377	BBVVOKMJVIOHDE-LLVKDONJSA-N	347.400	1.080	30	50	EDEA	
C[C@H](C(=O)O)N(C)S(=O)(=O)c1cccc(Br)c1C#N	263551218	KZWLRHCPAUGUGQ-SSDOTTSWSA-N	347.190	1.414	30	50	EDEA	
C=CCN1CC[C@H](N(C)C(=O)c2cccc(NC(=O)C=C)c2)C1=O	868015921	GYXOCMRPYAGQON-HNNXBMFYSA-N	327.384	1.670	30	50	EDEA	
COc1ccc(C#N)cc1CN1C[C@@H](OC)C[C@H]1C(=O)N1CCCC1	331407089	IMXHZRYUFBXSFP-IRXDYDNUSA-N	343.427	1.779	30	50	EDEA	
CN1CCC[C@]2(CO)CCN(S(=O)(=O)c3ccccc3C#N)C[C@@H]12	1704336418	HNQIERASSIDNKJ-IAGOWNOFSA-N	349.456	1.026	30	50	EDEA	
C#CCCC1(CCNC(=O)c2nnn(-c3cnn(C)c3)c2C)N=N1	2325887468	UVCDCCITKLDYIS-UHFFFAOYSA-N	326.364	1.005	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)CNC(=O)/C=C/c1ccccc1	225500188	NOZKZCKBJFMDRA-WRKUDEPPSA-N	328.412	1.913	30	50	EDEA	
Cc1c(CN2CC[C@@H](CNC(=O)c3cccc(C#N)c3)C2)cnn1C	67434746	YWDAEEIQRULATL-INIZCTEOSA-N	337.427	1.852	30	50	EDEA	
C=CCNC(=O)[C@H](C)N1CC[C@@H](NC(=O)Nc2ccc(F)cc2)C1	229395929	KDQDJJUVNRGFEO-SWLSCSKDSA-N	334.395	1.712	30	50	EDEA	
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2cccc(=O)[nH]2)cc1	223916882	YTKCUYNMZBONTE-GDBMZVCRSA-N	339.351	1.213	30	50	EDEA	
C=CCn1c(CNC)nnc1SCc1nc(C(F)(F)F)no1	426730389	JIDPLBZSVNRHBI-UHFFFAOYSA-N	334.327	1.878	30	50	EDEA	
N#Cc1ccc(NC(=O)N2CCN(CC3CC3)[C@@H](CCO)C2)cn1	299801801	XXDYVSVKXSVTKL-INIZCTEOSA-N	329.404	1.264	30	50	EDEA	
O=C1Nc2ccccc2/C1=N\NC(=S)N/N=C/c1ccccc1O	6473568	XOQKXECHKBKTQO-RQZCQDPDSA-N	339.380	1.547	30	50	EDEA	
CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)c2ccc(C#N)nc2)C1	267390305	NGXUHMMWLFDAPG-CYBMUJFWSA-N	330.388	1.191	30	50	EDEA	
CC(C)C#CC(=O)N1CCc2nnc(N3CCCOCC3)cc2C1	952891002	RHQIKJMAMLFFLQ-UHFFFAOYSA-N	328.416	1.247	30	50	EDEA	
CCOC(=O)c1cn(CCn2cnc3ccccc3c2=O)nc1C#N	1875348102	XHWMIWRMLGIULC-UHFFFAOYSA-N	337.339	1.342	30	50	EDEA	
Cc1nc(C)c(C#N)c(S[C@@H]2CCCN(c3ccn(C)n3)C2=O)n1	150862240	MGFUPGDGBDUMQN-CYBMUJFWSA-N	342.428	1.986	30	50	EDEA	
CN(C)C[C@H]1COCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1	216172103	SGXDWDKVIFAXLO-CQSZACIVSA-N	334.416	1.052	30	50	EDEA	
CN1CCN(CC2(C)CCN(C(=O)c3cnccc3C#N)CC2)CC1	332207578	TVQDQDUDPDXVLT-UHFFFAOYSA-N	341.459	1.443	30	50	EDEA	
Cc1ccc(C#N)c(N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)n1	72475753	CQDVKMTTXXAZFR-DLBZAZTESA-N	342.443	1.852	30	50	EDEA	
CC1(C)CN(c2cccc(C#N)n2)CC[C@]1(O)CN1CCOCC1	91440925	GNUGALLMWFMTCK-SFHVURJKSA-N	330.432	1.253	30	50	EDEA	
COCCN1CCC[C@]2(CCN(C(=O)c3ccc(C#N)nc3)C2)C1=O	91678720	JPBAFSWLNQDGQD-GOSISDBHSA-N	342.399	1.054	30	50	EDEA	
CC1(C)CN(c2cccc(C#N)n2)CC[C@@]1(O)CN1CCOCC1	91440927	GNUGALLMWFMTCK-GOSISDBHSA-N	330.432	1.253	30	50	EDEA	
Cc1c(Cl)cnc(N2CCC[C@](O)(C(=O)N3CCCC3)C2)c1C#N	408035923	NZVHUCYKNXQADG-QGZVFWFLSA-N	348.834	1.869	30	50	EDEA	
CCN1CCO[C@@H](CNCc2cc(C#N)n(C)c2)[C@@H]1c1cncn1C	952852544	FVOSSGPDRWCZPF-ROUUACIJSA-N	342.447	1.182	30	50	EDEA	
C#CCCC1(CCC(=O)N(C)Cc2nc(O)c3cnn(C)c3n2)N=N1	2325886267	AHOSPPYNLVJBGH-UHFFFAOYSA-N	341.375	1.383	30	50	EDEA	
N#CCCn1c(=O)c(C(=O)NCc2cccnc2)c(O)c2ccccc21	170624774	ILYRKHYWYHTCFL-UHFFFAOYSA-N	348.362	1.946	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(/C(O)=N/C[C@H]2Cc3ccccc32)CCO1	328638350	WHCRJSUMCWAWBK-ZBFHGGJFSA-N	341.415	1.925	30	50	EDEA	
CCN1CCN(/C(O)=N/[C@H](COC)C2CC2)C[C@@H]1c1nccn1C	328630624	QATCZKVVNJKCAI-HUUCEWRRSA-N	335.452	1.438	30	50	EDEA	
CN(Cc1nccc(N)n1)[C@H]1CCCN(c2ncccc2C#N)CC1	328623206	BSOWHUBEIZSFNO-HNNXBMFYSA-N	337.431	1.816	30	50	EDEA	
COc1ccnc(N2CCN(Cc3cc(C#N)n(C)c3C)CC2)n1	129591941	GCTQMYPIPBXERB-UHFFFAOYSA-N	326.404	1.326	30	50	EDEA	
CCC(=O)NCc1cc2n(n1)CCN(Cc1cc(C#N)c(C)[nH]1)C2	426389559	BYAPFSVDEAAZSP-UHFFFAOYSA-N	326.404	1.433	30	50	EDEA	
CN1CCN(C(=O)C(=NNc2ccc(Cl)cc2)C(N)=S)CC1	252634276	WMJVLOOYENRENS-UHFFFAOYSA-N	339.852	1.168	30	50	EDEA	
Cc1cc(C[C@@H]2CN(Cc3ccc(C#CCO)s3)C[C@@H]2O)n[nH]1	1529093839	AEHJOCICWFBZOL-DYVFJYSZSA-N	331.441	1.159	30	50	EDEA	
CN1CCC[C@]2(C(=O)O)CCN(C(=O)c3cc(F)cc(C#N)c3)C[C@@H]12	1704298088	FGTWUGJIQFHAFL-QAPCUYQASA-N	345.374	1.708	30	50	EDEA	
C=CCOc1ccc(CN2C[C@@H]3CNC[C@]3(CO)C2)cc1CC=C	1772701874	ATDJHSABARZUTF-AZUAARDMSA-N	328.456	1.994	30	50	EDEA	
C#CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1CCc1ccccc1	15074813	SMQJOFJPGPMKDK-GOSISDBHSA-N	339.439	1.067	30	50	EDEA	
Cn1ccnc(N2CCC(/N=C(/O)Nc3ccccn3)CC2)c1=O	328653922	XBVJQVQHQJZBHX-UHFFFAOYSA-N	328.376	1.170	30	50	EDEA	
CC[C@H](O)c1cn([C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)nn1	881338273	DOCIRHDAUCQSMP-CVEARBPZSA-N	325.372	1.961	30	50	EDEA	
C=CCN1C(=S)N(c2cccc(OC)c2)[C@H]2CS(=O)(=O)C[C@H]21	4116809	SCMURSPGHLEOID-KGLIPLIRSA-N	338.454	1.454	30	50	EDEA	
C[C@@H]1COCCN1CC/N=C(/O)c1cncc(Br)c1	330620422	KFMWVGYWGDSUTJ-SNVBAGLBSA-N	328.210	1.869	30	50	EDEA	
CCN1CCN(C(O)=Nc2ccc(F)cn2)C[C@@H]1c1nccn1C	328615226	ARVYLIBIKDYNDA-CYBMUJFWSA-N	332.383	1.879	30	50	EDEA	
O=C1N[C@@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)CS1	172630855	OYFUSEDJWILCRK-LLVKDONJSA-N	328.315	1.998	30	50	EDEA	
Cn1c(Cn2cccn2)nnc1C1CCN(c2ncccc2C#N)CC1	96138352	SISGATNNOWXFGK-UHFFFAOYSA-N	348.414	1.711	30	50	EDEA	
Cn1c(CO)nnc1[C@H]1CCCN(Cc2cc(C#CCO)cs2)C1	828644589	HTPWMIFPNVITML-AWEZNQCLSA-N	346.456	1.092	30	50	EDEA	
N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)Cn2ccnc2)cc1	1565516990	NSTSFYFPJFYADZ-HOTGVXAUSA-N	326.356	1.107	30	50	EDEA	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC[C@@H](N2CCCC2)CC1	253397722	PXIBTKBHENJYGM-LSDHHAIUSA-N	328.482	1.273	30	50	EDEA	
C=C[C@@](C)(CCOC)C(=O)N[C@@H]1CCCN(c2nc(C)cc(O)n2)C1	952994190	NHQIKVKPUVQEAH-KDOFPFPSSA-N	348.447	1.804	30	50	EDEA	
C=C[C@@H]1OCC[C@H]1CNC(=O)N1CCOC[C@H]1CC1CCOCC1	895441800	AIEZMFMOVWDKDL-BBWFWOEESA-N	338.448	1.805	30	50	EDEA	
N#C[C@@H]1[C@H](c2cccs2)[C@H](C(N)=O)C(=O)N[C@@]1(O)c1ccccc1	4831941	VVZPAAXEADGOSS-LSCFUAHRSA-N	341.392	1.048	30	50	EDEA	
CN(C)/C=C1\C(=O)c2cc3c(cc2[C@@H]1NC(=O)C(F)(F)F)OCO3	1384199	VMYJIROVIFTUGS-LRAPTIAOSA-N	342.273	1.777	30	50	EDEA	
CCN1CCN(/C(O)=N/Cc2cscn2)C[C@@H]1c1nccn1C	328623440	JECHCEOBUQJLEB-CYBMUJFWSA-N	334.449	1.669	30	50	EDEA	
Cc1nc([C@H]2CCCN2S(=O)(=O)N(C)C[C@@H](C)C#N)cs1	253397228	VLFAXUAPBYLMSI-GXFFZTMASA-N	328.463	1.925	30	50	EDEA	
CS(=O)(=O)CCS[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O	180051749	FEQXKKMZMVRGKG-CQSZACIVSA-N	338.454	1.831	30	50	EDEA	
CC(C)N1CCC[C@]2(CCN(C(=O)c3cc(C#N)cn3C)C2)C1=O	91646021	ULOBZZQOKQNVSX-GOSISDBHSA-N	328.416	1.760	30	50	EDEA	
CN(C)c1ncccc1O[C@H]1CCN(C(=O)c2c[nH]c(C#N)c2)C1	275656349	ONTDIWRHTALAIO-AWEZNQCLSA-N	325.372	1.641	30	50	EDEA	
C=CCN1CC[C@@H](n2cnc3c(sc4ncccc43)c2=O)C1=O	641496317	ICELHAMMSYMKHZ-LLVKDONJSA-N	326.381	1.966	30	50	EDEA	
Cc1cccc(S(=O)(=O)N2CCN(C)[C@H](c3ncc[nH]3)C2)c1C#N	328626962	MHJFAASWFMYJHJ-AWEZNQCLSA-N	345.428	1.267	30	50	EDEA	
CC(C)[C@H]1N(C)C[C@]12C[C@@H](O)[C@H](NC(=O)c1ccc(C#N)cc1)C2	926193354	NGEQZKKDKJKVSD-MTNOOBJLSA-N	327.428	1.768	30	50	EDEA	
CSCC[C@H](NC(=O)c1ccc(C#CC(C)(C)O)cc1)C(=O)O	2867349	XYXUDSVZZOUTLB-AWEZNQCLSA-N	335.425	1.745	30	50	EDEA	
COCCN(CC#Cc1ccccc1)C(=O)CCN1CCCCO1	55359118	ZHFSDWNSWOFGBL-UHFFFAOYSA-N	330.428	1.931	30	50	EDEA	
COC[C@@H]1C[C@@H](OC)CN1C(=O)c1ccn(-c2cccc(C#N)c2)n1	344689457	KUGAADFSHORISB-JKSUJKDBSA-N	340.383	1.620	30	50	EDEA	
N#Cc1ccccc1N1CCCN(C[C@@H](O)Cn2cccn2)CC1	229244155	DIWCUMSCAYENCA-QGZVFWFLSA-N	325.416	1.328	30	50	EDEA	
CN1CC[C@H](N2CCC(/N=C(/O)Cc3ccccc3O)CC2)C1=O	329180420	NVDODCZMXYWEHH-HNNXBMFYSA-N	331.416	1.586	30	50	EDEA	
CCC[C@@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@H]1NS(C)(=O)=O	82136818	JGBXQHOHYFJGPI-CZUORRHYSA-N	338.477	1.355	30	50	EDEA	
N#Cc1ccc(NC(=O)N2CCC(N3CCSCC3)CC2)cn1	299792088	FCMRMPIADMKCIN-UHFFFAOYSA-N	331.445	1.998	30	50	EDEA	
C=CCN(C)C(=O)c1cn(C[C@H]2CCCN2C(=O)OC(C)(C)C)nn1	408519712	SSWFSPQKOOUEFX-CYBMUJFWSA-N	349.435	1.936	30	50	EDEA	
C=CCN1CC[C@@H](Nc2ccccc2C(=O)N2CCC[C@@H](O)C2)C1=O	253420094	SJYXRAPPWYCRIA-RHSMWYFYSA-N	343.427	1.482	30	50	EDEA	
CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)C(C)C	4320668	WDLAVPSBLHTDCJ-UHFFFAOYSA-N	342.395	1.866	30	50	EDEA	
C=CCN(Cc1ccc(C)s1)C(=O)[C@H]1CCCN1S(C)(=O)=O	55252797	FLJGYXSHFDMFOD-CQSZACIVSA-N	342.486	1.995	30	50	EDEA	
N#Cc1ccc(NCC(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)nc1	348264634	ODVRPKXRXBBWTN-JKSUJKDBSA-N	340.358	1.839	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1C[C@H](O)C[C@H]1c1cccc(F)c1	282151065	VZOSDAPJEPWTDJ-HIFRSBDPSA-N	347.371	1.589	30	50	EDEA	
Cc1ccc2[nH]cc(C(=O)N3CCN(C4CC4)[C@@H](C#N)C3)c(=O)c2c1	367720898	NBXMZOJUSZTCIU-AWEZNQCLSA-N	336.395	1.649	30	50	EDEA	
N#Cc1ccccc1-c1ccc(C(=O)N2C[C@@H](CO)[C@H](CO)C2)cc1	426407516	JHYSTDWDNPNDIZ-ROUUACIJSA-N	336.391	1.898	30	50	EDEA	
N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(c2ncccn2)C3)cn1	91625591	JUKSCSGFBGWJSR-XJKSGUPXSA-N	334.383	1.484	30	50	EDEA	
COCCCN1CCC[C@]2(CCN(c3cccc(C#N)n3)C2)C1=O	91574505	ALQNMMZXKTWUCQ-GOSISDBHSA-N	328.416	1.809	30	50	EDEA	
O=C([C@H]1CCCO1)N1CCCN(Cc2cc(C#CCO)cs2)CC1	1529172908	KMWSCYIPOQMPST-QGZVFWFLSA-N	348.468	1.305	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(Cc3cnn(C)c3)CC2)N=N1	952880721	HOBCEZFJCPCOON-UHFFFAOYSA-N	328.420	1.420	30	50	EDEA	
CCN1C[C@@]2(C[C@@H](O)[C@H](Nc3nc(C)cc(C#N)n3)C2)[C@@H]1C(C)C	888099372	WLTZAKCJXLUDNV-XLMAVXFVSA-N	329.448	1.938	30	50	EDEA	
C=CCn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	79549	GMZFNHMEVCUFRT-UHFFFAOYSA-N	339.399	1.274	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@@H](Cc2ccncc2)C(=O)OC)N=N1	2325892293	ICGFZUQDKHWPTL-OAHLLOKOSA-N	342.399	1.885	30	50	EDEA	
C[C@@H](N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1)C(=O)O	4696571	MSCIYQQZENCOQY-GFCCVEGCSA-N	332.381	1.885	30	50	EDEA	
C#CC(C)(C)OC[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1	20683336	MOQJXBOHRAASOU-KRWDZBQOSA-N	332.444	1.607	30	50	EDEA	
N#C[C@H]1CC[C@@H](NC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)C1	332293275	NQZZONQRVJMUOL-XJKSGUPXSA-N	344.390	1.985	30	50	EDEA	
CCc1nccn1[C@@H]1CCCN(S(=O)(=O)N(C)C[C@@H](C)C#N)C1	241383158	MSXHZDUCRMEBSO-UONOGXRCSA-N	339.465	1.419	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)N=N1	952880108	CBTCPCOWVJEMKV-CQSZACIVSA-N	345.447	1.153	30	50	EDEA	
C=CCc1ccc(OC[C@H](O)CN2CCN(CC)CC2)c(OC)c1	19790624	OBKIMFUQTIYPID-QGZVFWFLSA-N	334.460	1.801	30	50	EDEA	
CS(=O)(=O)[C@@H]1CCCN(/C(O)=N/CCC2CCOCC2)CC1	328719976	QMMYLFOPAUZNOD-CQSZACIVSA-N	332.466	1.616	30	50	EDEA	
CCOC(=O)C(Cc1ccc(C#N)cc1)(NC(C)=O)C(=O)OCC	3094989	IRNOEVZEDDUUJZ-UHFFFAOYSA-N	332.356	1.102	30	50	EDEA	
OCC#Cc1csc(CN[C@H]2CCCN(c3ncccn3)C2)c1	55385786	QHXRGCHWIDOWHS-HNNXBMFYSA-N	328.441	1.641	30	50	EDEA	
C=C[C@](C)(O)CC(=O)NCCS(=O)(=O)c1ccc(Cl)cc1	253419550	PEMDHZNEVVYYQD-AWEZNQCLSA-N	331.821	1.557	30	50	EDEA	
N#C[C@H](C(=O)NCc1ccccc1)C(=O)c1cnn(-c2ccccc2)n1	126853139	BUFSHOVIIHGBHU-INIZCTEOSA-N	345.362	1.906	30	50	EDEA	
N#Cc1c(N2C[C@@H]3COCC[C@]3(C(N)=O)C2)cccc1-n1cccn1	952849905	HSGRKYJUHLJGIF-ACJLOTCBSA-N	337.383	1.072	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)NCCN2CCCCC2=O)c1	952990233	HJWIDHCPYPFWGD-UHFFFAOYSA-N	328.412	1.551	30	50	EDEA	
C[C@H](CN(C)C(=O)c1ccc(C#CC(C)(C)O)o1)N1CCOCC1	1506404907	JPYDZSDPQHOGIM-CQSZACIVSA-N	334.416	1.195	30	50	EDEA	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)[C@H]1C=C[C@H]2CC1	100179539	HORONSSAEYOHFJ-KUMKQNMBSA-N	341.323	1.832	30	50	EDEA	
N#Cc1ccc2ncc(CN[C@@H]3C[C@@H](Cn4ccnc4)C[C@H]3O)n2c1	1875399441	CHPFQWLDDDAQQM-DJIMGWMZSA-N	336.399	1.332	30	50	EDEA	
N#C[C@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12	223629801	PUOOCZVRHBHJRS-LLVKDONJSA-N	344.321	1.724	30	50	EDEA	
C[C@@H]1CN(/C(O)=N/[C@@H]2CCOC3(CCCC3)C2)C[C@@H](C)S1(=O)=O	329834472	UOCQSVCDISCDLD-MGPQQGTHSA-N	344.477	1.900	30	50	EDEA	
CC(C)n1nccc1[C@@H]1NC(=O)CC[C@H]1NC(=O)C#CC(C)(C)C	855065100	HVPWKXRTFCCZIL-CXAGYDPISA-N	330.432	1.949	30	50	EDEA	
C#CCCC1(CCNC(=O)Cn2ncc(Br)n2)N=N1	2325887416	PKQWERJHRJYCFY-UHFFFAOYSA-N	325.170	1.122	30	50	EDEA	
CN(C)C(=O)N1CCN(C(=O)CNc2ccc(C#N)cc2)C(C)(C)C1	330698229	LFUYPEVUSHVKSQ-UHFFFAOYSA-N	343.431	1.575	30	50	EDEA	
CN(Cc1nccc(N)n1)[C@@H]1CCCN(c2ncccc2C#N)CC1	328623207	BSOWHUBEIZSFNO-OAHLLOKOSA-N	337.431	1.816	30	50	EDEA	
CC(C)(C(=O)NS(=O)(=O)C[C@@H]1CCOC1)c1cccc(C#N)c1	157987955	OVMRAQIYPJTDRE-CYBMUJFWSA-N	336.413	1.318	30	50	EDEA	
COCCn1ccnc1[C@@H]1CCCN(C(=O)c2ccc(C#N)nc2)C1	95502987	XBRAHPNYCBCIPD-OAHLLOKOSA-N	339.399	1.816	30	50	EDEA	
Cn1c(S)nnc1CCNC(=O)C(C)(C)Oc1ccc(C#N)cc1	163538338	GQJDPGWOQHQJRU-UHFFFAOYSA-N	345.428	1.492	30	50	EDEA	
C/N=C(/NCc1ncnn1C)N(C)CCOc1cccc(Cl)c1	86665267	HYJGGPUYEXALFJ-UHFFFAOYSA-N	336.827	1.555	30	50	EDEA	
CCOc1ccc([C@H](COC)NC(=O)N2CCN(C)[C@@H](C#N)C2)cc1	253416549	KYRJCIJPPDCSEA-RDJZCZTQSA-N	346.431	1.622	30	50	EDEA	
N#CC1(c2nc(-c3ccc(N4CCOC4=O)cc3)no2)CCNCC1	2325853248	JOALWFMIVXUGIO-UHFFFAOYSA-N	339.355	1.838	30	50	EDEA	
C#C[C@@H](NC(=O)NC1CCN(S(=O)(=O)C(C)C)CC1)C(C)C	252507460	WMHTUVSPLNQQAD-CQSZACIVSA-N	329.466	1.146	30	50	EDEA	
COC(=O)[C@@H]1C[C@H]2CC(=O)C=C[C@@]2(S(=O)(=O)c2ccccc2)C1	71786088	YMRXUBPFLQIFFM-IIYDPXPESA-N	334.393	1.927	30	50	EDEA	
CCn1cc([C@@H]2CN(S(=O)(=O)c3ccccc3C#N)CCO2)cn1	189225159	MNMLQBKXWVXDCE-HNNXBMFYSA-N	346.412	1.537	30	50	EDEA	
N#Cc1nnc2ccccc2c1N[C@H]1C[C@@H](Cn2ccnc2)C[C@@H]1O	1857527560	LWFCHJCJKHVUIA-PVUWLOKVSA-N	334.383	1.950	30	50	EDEA	
Cn1ccnc(N2CCC(N/C(O)=N/Cc3ccco3)CC2)c1=O	328631574	KRIVQNSSRSHSGV-UHFFFAOYSA-N	331.376	1.046	30	50	EDEA	
C[C@@H]1CN(Cc2cc(O)n3ncc(C#N)c3n2)CC2(CCOCC2)O1	1460051691	RFBFWDUCSHASIK-GFCCVEGCSA-N	343.387	1.076	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1ccnn1C)C(=O)c1c[nH]c(C#N)c1	328626799	FKAIRAOHPJABCJ-BBRMVZONSA-N	344.394	1.304	30	50	EDEA	
N#Cc1ccc(CN2CC[C@@H](NC(=O)c3cccc(CO)c3)C2=O)cc1	368200142	IJBBWZKJNRETNU-GOSISDBHSA-N	349.390	1.581	30	50	EDEA	
C#C[C@@H](CO)NC(=O)Cc1csc(COc2ccc(C)cc2)n1	491483792	FHCZRXYUSQQSBO-ZDUSSCGKSA-N	330.409	1.683	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CCC(=O)NC23CCC3)cc1F	291858064	BVXNUMOWLCUVGH-CYBMUJFWSA-N	337.376	1.177	30	50	EDEA	
C[C@H](C#N)CN(c1ncnc2c1ncn2C[C@]1(O)CCOC1)C1CC1	888097956	VILNRCHYKBTNMQ-SJKOYZFVSA-N	342.403	1.106	30	50	EDEA	
N#C[C@@H]1N(C(=O)[C@@H]2CCn3cncc3C2)CCC[C@]12CCCCO2	329865922	AQTGELYRDKXUCJ-UWWQBHOKSA-N	328.416	1.899	30	50	EDEA	
Cc1ccc(C#N)c(N2CCC[C@H](C(=O)NCC(F)(F)CO)C2)n1	364055015	IMKUAJWVHQOEJP-ZDUSSCGKSA-N	338.358	1.222	30	50	EDEA	
N#Cc1cc(F)c(S(=O)(=O)N2CC[C@H]3OCC[C@H]3C2)c(F)c1	366912876	QFXBWWQSDVMGSB-GXFFZTMASA-N	328.340	1.636	30	50	EDEA	
Cn1cc([C@H]2CN(Cc3cc(F)ccc3C#N)C[C@@H]2C(N)=O)cn1	286817360	RHIBUCWYBDPHIZ-CVEARBPZSA-N	327.363	1.132	30	50	EDEA	
C=C[C@](C)(CCOC)C(=O)N[C@@H]1CCN(c2nc(C)cc(O)n2)C1	952882239	JQIGPHOBICOISA-CXAGYDPISA-N	334.420	1.414	30	50	EDEA	
C=CCC[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)OCC	888093683	QQPCWDSIVSYGNB-LBPRGKRZSA-N	328.409	1.915	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@@H]2CCN(Cc3ccc(F)cc3)C2=O)c1	191472793	VDEQPBPXGSCTTQ-CQSZACIVSA-N	326.331	1.556	30	50	EDEA	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)O)CC(=O)N2C)cc1	13688898	PTVWYCUFZUEWKL-YOJQOHNYSA-N	336.369	1.899	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@H]1c1ccccc1[N+](=O)[O-]	74498	CQDKDOAWROUQMK-ZDUSSCGKSA-N	334.284	1.354	30	50	EDEA	
Cc1cc(/C(O)=N/C2CCN(c3nccn(C)c3=O)CC2)c(C)o1	328615772	ZEQAVCDHHQXDPG-UHFFFAOYSA-N	330.388	1.964	30	50	EDEA	
N#Cc1ccc(O[C@@H]2CCN(C(=O)COc3ccccc3C#N)C2)nc1	368320543	CUBHDQFHASKEKO-MRXNPFEDSA-N	348.362	1.884	30	50	EDEA	
COCCN1C(=O)N[C@@H]2CN(c3cc(Cl)ccc3C#N)CC[C@@H]21	299743267	MVAFDKYDDWDOTK-KGLIPLIRSA-N	334.807	1.831	30	50	EDEA	
COCC#CC(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1	952894919	UYCNXXCDAPPVMM-UHFFFAOYSA-N	329.331	1.625	30	50	EDEA	
CN(CCC#N)C(=O)CCN1CCN(c2cc(Cl)ccn2)CC1	952994053	TZRHTNMNCLKIMF-UHFFFAOYSA-N	335.839	1.619	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(Cc2cc(F)ccc2C#N)C1	888077204	SDRLSGYHMHUOIO-KRWDZBQOSA-N	329.379	1.395	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/C[C@@H]2Cc3ccccc32)CCO1	328643817	YYNAIGPYAQVCJD-ZFWWWQNUSA-N	327.388	1.442	30	50	EDEA	
COc1ccc(CN2C(=S)N[C@@H]3C[S@@+](=O)(O)C[C@@H]32)cc1OC	334158493	RFCWMCHVDXUFHQ-MNOVXSKESA-P	343.450	1.117	30	50	EDEA	
COc1cc(C#N)ccc1CN1CCC([C@H](O)C(=O)NC2CC2)CC1	299748562	HMEFSLYNWRBBQV-SFHVURJKSA-N	343.427	1.418	30	50	EDEA	
C=CC[C@H](C)NC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)cc1	952877375	PBHMLYLZWVWASY-GXFFZTMASA-N	346.836	1.060	30	50	EDEA	
C[C@@]1(CS(=O)(=O)N2CCc3c(sc(N)c3C#N)C2)CC1(F)F	1875298268	UXKAXHBHVUJXPZ-LBPRGKRZSA-N	347.412	1.935	30	50	EDEA	
N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)c2cccc(O)n2)cc1	1565531247	YTKCUYNMZBONTE-HOCLYGCPSA-N	339.351	1.625	30	50	EDEA	
C[C@H]1CN(/C(O)=N/[C@@H]2CCOC3(CCCC3)C2)C[C@@H](C)S1(=O)=O	329834470	UOCQSVCDISCDLD-HZSPNIEDSA-N	344.477	1.900	30	50	EDEA	
C[C@@H]1CN(CCN2C[C@@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)CCO1	241126012	JIYKCPSVDUJKKS-SPYBWZPUSA-N	340.427	1.053	30	50	EDEA	
N#Cc1cn(CC(=O)N2CCOC[C@H]2C2CC2)c2ccccc2c1=O	371370763	YDINIEWEBMULIC-KRWDZBQOSA-N	337.379	1.511	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2CCCN(c3ncccn3)C2)N=N1	2325887338	HJTBDOZJZSHKHS-AWEZNQCLSA-N	326.404	1.775	30	50	EDEA	
N#CCCn1c(=O)c(C(=O)NC[C@H]2CCCO2)c(O)c2ccccc21	170624767	PUIQTAMJEXECMQ-GFCCVEGCSA-N	341.367	1.530	30	50	EDEA	
N#Cc1cc(F)ccc1S(=O)(=O)N1CCN(C2CC2)[C@H](C#N)C1	363978377	YKXQBTSHZLRTRH-CQSZACIVSA-N	334.376	1.058	30	50	EDEA	
N#Cc1ccc(CN2CCC(N3CCC[C@@H]3C(N)=O)CC2)c(F)c1	159376983	KZCVSVXKZXKWKN-QGZVFWFLSA-N	330.407	1.611	30	50	EDEA	
N#Cc1ccccc1N1CCN(C(=O)NC[C@H]2[C@H]3COCC[C@@H]32)CC1	1875313117	XCVOIYXXURVYDN-ZACQAIPSSA-N	340.427	1.672	30	50	EDEA	
C=CCc1cc(C(=O)N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)ccc1OC	1857669370	BFXGUBCTBPONBL-HNAYVOBHSA-N	345.395	1.987	30	50	EDEA	
C=CCNc1ccccc1C(=O)N1CCN(c2nccnc2C#N)CC1	55309245	UCXINACRYIECLM-UHFFFAOYSA-N	348.410	1.909	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCc3c(ncnc3N3CCOCC3)C2)cc1	71764754	BGRKNFKCHLFTMX-UHFFFAOYSA-N	349.394	1.383	30	50	EDEA	
C#CCCCS(=O)(=O)N1CC(C)(c2nnc(-c3cccnc3)o2)C1	952894716	PNSBHARKNKXCOR-UHFFFAOYSA-N	346.412	1.448	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2CCCN(c3ccnn3C)C2)N=N1	952879810	BANFRNBESNSGPK-CQSZACIVSA-N	328.420	1.861	30	50	EDEA	
COC1(CCN=c2[nH]c3ccccc3c(C)c2C#N)CN(C(C)=O)C1	1875336645	DKZOCKGHSNABRE-UHFFFAOYSA-N	338.411	1.886	30	50	EDEA	
CO[C@H]1CCCCN(CC(=O)NCc2ccc(C#N)c(F)c2)C1=O	886078493	XPSKSAJJOIXWTK-HNNXBMFYSA-N	333.363	1.341	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)N=c2cc[nH]cc2)cn1	328641698	QSLIDVLXASHVQA-ZFWWWQNUSA-N	332.383	1.176	30	50	EDEA	
Cc1nc(C)n(C[C@@H]2CCCN(CC(=O)N[C@](C)(C#N)C3CC3)C2)n1	247072698	GPTCLPPVZLTQRL-CRAIPNDOSA-N	344.463	1.415	30	50	EDEA	
N#Cc1ccc(N2CC[C@@H](C(=O)N3CC(=O)N(C4CC4)C3)C2)c(F)c1	376473015	JFCOUBLMACCMKW-CYBMUJFWSA-N	342.374	1.314	30	50	EDEA	
C=CC[C@@]1(CO)CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C1	91746921	XBNKFGVDPHSALP-MRXNPFEDSA-N	338.429	1.125	30	50	EDEA	
C[C@@H](C#N)CNS(=O)(=O)[C@H](C)CCN1C(=O)c2ccccc2C1=O	1775989050	AYCXPVDCDCFEGX-NWDGAFQWSA-N	349.412	1.140	30	50	EDEA	
Cc1sc(NC(=O)CN2C[C@@H](C(N)=O)CC[C@H]2C)c(C#N)c1C	230091279	GJVSFLQZDDYKHV-SKDRFNHKSA-N	334.445	1.761	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(c3cnccn3)[C@@H](C)C2)N=N1	2325892938	UYVOEGYGDBPRHB-AWEZNQCLSA-N	326.404	1.869	30	50	EDEA	
CCn1cc(/C(O)=N/C2CCN(c3nccn(CC)c3=O)CC2)cn1	328629580	IJDRMYMMHPGACI-UHFFFAOYSA-N	344.419	1.453	30	50	EDEA	
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)Cc2c[nH]cn2)cc1	222917297	CIOHZGOJXIPJJI-HZPDHXFCSA-N	326.356	1.177	30	50	EDEA	
N#Cc1ccc(NC(=O)N2C[C@@H](CO)[C@H](CO)C2)c2ccccc12	97742697	OIVFJPZNQDAQIB-KBPBESRZSA-N	325.368	1.776	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@]2(C(=O)O)COc3ccccc3C2)N=N1	952883449	ZXOMQQOLZFTAEA-KRWDZBQOSA-N	341.367	1.917	30	50	EDEA	
CN(C)C(=NCc1cccc(C(=O)NC[C@@H]2CCCO2)c1)N(C)C	170621543	NMMOYHJWOAVETQ-INIZCTEOSA-N	332.448	1.575	30	50	EDEA	
O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	2810905	VLLIQEOIMZFHNL-UHFFFAOYSA-N	348.292	1.511	30	50	EDEA	
CC[C@@](C)(O)C/N=C(/O)N[C@H]1CC[C@@H](C(=O)N2CCCCC2)C1	328587756	GXFMARVGOHMZNR-JKIFEVAISA-N	325.453	1.832	30	50	EDEA	
OCCC#Cc1ccc(CN2CCC[C@H](N3CCOCC3)C2)cc1	22926419	XPLLCHAQYCYNAI-FQEVSTJZSA-N	328.456	1.717	30	50	EDEA	
COC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	170003035	NGZVJPIAGYJKDG-UHFFFAOYSA-N	346.236	1.874	30	50	EDEA	
Cc1cc(C)n(C(=O)c2cn(C[C@H](O)c3cccc(C#N)c3)nn2)n1	409444153	DMMOYECUGWDCDD-INIZCTEOSA-N	336.355	1.385	30	50	EDEA	
CCc1noc(C)c1/C(O)=N/C[C@@H]1CCC[C@H]1NS(C)(=O)=O	330931449	UFHMMGOKCGTHGA-CMPLNLGQSA-N	329.422	1.568	30	50	EDEA	
N#Cc1cccc(OCCN2CCC[C@](O)(Cn3ccnn3)C2)c1	284600523	PTTWWQYZKDPUCT-QGZVFWFLSA-N	327.388	1.056	30	50	EDEA	
C#CCCC1(CCC(=O)N2C[C@H](C(=O)O)C3(CCOCC3)C2)N=N1	952876733	VTFCNIOGYZXFSP-CYBMUJFWSA-N	333.388	1.682	30	50	EDEA	
COc1cc(CN2CC[C@@H]3OCCN(C(C)=O)[C@@H]3C2)ccc1C#N	952853135	RNRLWVSRBAXYRH-SJORKVTESA-N	329.400	1.388	30	50	EDEA	
OC1CCN(CCCNCc2ccc(C#Cc3cn[nH]c3)cc2)CC1	1875272993	PUAWZJPXZHBITI-UHFFFAOYSA-N	338.455	1.746	30	50	EDEA	
CC(=O)NCc1cc(O[C@@H]2CCN(CC3(C#N)CCC3)C2)ccn1	886088427	GPKHBWINPDCMCL-QGZVFWFLSA-N	328.416	1.865	30	50	EDEA	
COc1ccc(CN(C)[C@H]2COC[C@H]2Oc2cnn(C)c2)cc1C#N	1775959409	UBWOAGAEVWGTNG-FUHWJXTLSA-N	342.399	1.579	30	50	EDEA	
C=C(Br)CNC(=O)NC[C@@]1(O)C[C@@H](OCC)C1(C)C	170608178	DCDNYKMYOUUTAB-MFKMUULPSA-N	335.242	1.760	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CC(=C)C)n(C)c1=O	10335214	CXGCRZNXCDXNTF-LBPRGKRZSA-N	342.403	1.416	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N[C@H]2CCCN(c3ncccn3)C2)cc1	56099896	YMQVMPYVBOTXMA-AWEZNQCLSA-N	343.412	1.296	30	50	EDEA	
Cc1nnc([C@H]2CN(C(=O)[C@H](C)Oc3cccc(C#N)c3)CCO2)o1	328610355	HJBAGXDCDQNQQQ-XHDPSFHLSA-N	342.355	1.617	30	50	EDEA	
CC(=O)N/C(=C\c1ccccc1)C(=O)N1CCN(C2CC2)[C@H](C#N)C1	370974253	SKUODSIYGQNEGS-LVSMMTLPSA-N	338.411	1.362	30	50	EDEA	
N#C[C@@H]1CN(C(=O)c2cncn2-c2ccc(F)cc2)CCN1C1CC1	370974418	UAJJPLSDCNQVJA-MRXNPFEDSA-N	339.374	1.824	30	50	EDEA	
CC(=O)N1C[C@@H](NC(=O)c2ccnc(C#N)c2)CC[C@H]1C(F)(F)F	886051501	IQWFLDDSIRMFGD-AAEUAGOBSA-N	340.305	1.625	30	50	EDEA	
O=C1C[C@H](C/N=C(/O)N2CC[C@](F)(CO)C2)CN1Cc1ccccc1	328725974	ZJSDFYZLKGSGAR-CRAIPNDOSA-N	349.406	1.355	30	50	EDEA	
CS(=O)(=O)N[C@@H]1CCCC[C@H]1N/C(O)=N/Cc1nccs1	330751446	WXIYAIBSFFALQP-NXEZZACHSA-N	332.451	1.007	30	50	EDEA	
C#CCCC1(CCNC(=O)Cc2csc(-c3nc[nH]n3)n2)N=N1	2325887291	CRFYXRNMXUXXPI-UHFFFAOYSA-N	329.389	1.553	30	50	EDEA	
CCN1Cc2ccccc2C[C@@H]1C(=O)N1CCCn2nc(C#N)cc2C1	65395724	RDXOWXCGFJLBJP-LJQANCHMSA-N	349.438	1.934	30	50	EDEA	
CC(C)(C)c1cc(CN2CCN(c3ncc(C#N)c(N)n3)CC2)n[nH]1	67691565	IBRZNXUKCSPRLW-UHFFFAOYSA-N	340.435	1.273	30	50	EDEA	
CN1CC(=O)N(C)/C1=N\C(=O)CNC(=O)c1ccc(C(C)(C)C)cc1	328589797	FUPQQXLBWYJIBL-JZJYNLBNSA-N	344.415	1.000	30	50	EDEA	
CN(C[C@H]1CCc2nccn2C1)S(=O)(=O)Cc1cccc(C#N)c1	328624361	JTZFFYOKZPUENB-MRXNPFEDSA-N	344.440	1.779	30	50	EDEA	
CN(Cc1ncccn1)[C@H]1CCN(C(=O)c2sccc2C#N)C1	328639497	PPAXFFJFUCAONY-ZDUSSCGKSA-N	327.413	1.756	30	50	EDEA	
C[C@@H]1CCC[C@@H]1/N=C(/O)N1CC[C@H](Nc2ccc3nccn3n2)C1	328702386	JPHFBOGYSVWKLD-RDBSUJKOSA-N	328.420	2.318	30	50	EDEA	
N#Cc1cc(F)c(S(=O)(=O)NCC[C@@H]2CCCNC2)c(F)c1	237708383	WJIXNZPRGJHIPF-JTQLQIEISA-N	329.372	1.504	30	50	EDEA	
CNS(=O)(=O)[C@@H]1CCCN(C(=O)/C=C/c2ccccc2C#N)C1	369293317	LMPRGDNUTBDURU-XVJNWHFHSA-N	333.413	1.112	30	50	EDEA	
C=CC[C@]1(CO)CCCN(S(=O)(=O)c2cn(CC)nc2C)C1	91998028	OOMCPNVUBXBEEH-HNNXBMFYSA-N	327.450	1.551	30	50	EDEA	
N#Cc1cc(F)ccc1S(=O)(=O)N[C@@H]1CCC(=O)N[C@H]1C1CC1	375142378	KTBHQDKLBLIXKF-DOMZBBRYSA-N	337.376	1.033	30	50	EDEA	
COCC(=O)NC1CCC2(CC1)CN(c1snc(C)c1C#N)C2	1875341128	HLACPWODLDEZNX-UHFFFAOYSA-N	334.445	1.835	30	50	EDEA	
CC(=O)N1CCO[C@@H]2CCN(c3c(C#N)cnc4ccccc34)C[C@H]21	886041044	FXUWWOICYHMIMA-QZTJIDSGSA-N	336.395	1.932	30	50	EDEA	
CC1(C)CN(C(=O)Cn2cnc(C#N)n2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1	333083226	MNUSZIQUMFBKHM-IGCXYCKISA-N	329.404	1.346	30	50	EDEA	
CCOC(=O)[C@H]1CCCN(C(=O)CN(C)c2ccc(C#N)nc2)C1	267390307	NGXUHMMWLFDAPG-ZDUSSCGKSA-N	330.388	1.191	30	50	EDEA	
CC(C)N1CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO	20598897	COIIFRBBUPMGIY-FQEVSTJZSA-N	330.472	1.698	30	50	EDEA	
Cc1nc(Cn2nnc(N/C(O)=N/CC3(C4CC4)CC3)c2C)no1	329077710	CPYKRDRVXSHTCD-UHFFFAOYSA-N	331.380	1.842	30	50	EDEA	
N#Cc1cnc(NC[C@@]2(N3CCOCC3)CCCOC2)c(Cl)c1	363844264	LPMFXTDKLLINTJ-INIZCTEOSA-N	336.823	1.900	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)N=N1	1875381305	QBYQAGJOVQHEIW-MELADBBJSA-N	342.399	1.408	30	50	EDEA	
CCC(=O)N1CC[C@@H](/N=C(/O)Nc2cn(C)nc2C(F)(F)F)C1	330865745	BXJMHWUAVUMYIE-MRVPVSSYSA-N	333.314	1.776	30	50	EDEA	
Cc1ccc(N2CC[C@H](C(=O)NC3(C#N)CCOCC3)C2=O)cc1C	115467043	FTSXAWAZEMMBGJ-MRXNPFEDSA-N	341.411	1.845	30	50	EDEA	
C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)c1	56337463	PIGDSKDHCCBDFG-CYBMUJFWSA-N	338.429	1.862	30	50	EDEA	
C=CCNS(=O)(=O)c1cccc(C(=O)NCc2oc(C)nc2C)c1	353700023	UZOCZLLSXUHTQJ-UHFFFAOYSA-N	349.412	1.686	30	50	EDEA	
COC(=O)[C@@H]1CC12CCN(/C(O)=N/CC1([S@](C)=O)CCC1)CC2	328600548	YMQKVVOMDVTIAP-MYODQAERSA-N	342.461	1.477	30	50	EDEA	
C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCCC[C@H]1Cn1cncn1	257365040	VLOOCPQQXTYKEI-CVEARBPZSA-N	344.463	1.864	30	50	EDEA	
Cc1nc(CN2CC[C@H](Nc3cccc(C#N)n3)[C@@H](O)C2)cs1	1565509081	JDTQPQHBXAYBHK-GJZGRUSLSA-N	329.429	1.766	30	50	EDEA	
C[C@H]1OCCC[C@@H]1C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	188970645	TWPWDHLPDJTIEV-DOMZBBRYSA-N	325.372	1.952	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2O)cc1F	427127991	ISPQXQFKARCZQT-UHFFFAOYSA-N	336.300	1.902	30	50	EDEA	
COC(=O)c1cc(S(=O)(=O)N(C)[C@](C)(C#N)C2CC2)cs1	241124200	JGHZRCLUXTUTNS-CYBMUJFWSA-N	328.415	1.847	30	50	EDEA	
CC(C)n1ncc2c1C[C@@H](/N=C(/O)Cn1ccc(O)nc1=O)CC2	329527453	SBRZMEQEOVPPJW-LBPRGKRZSA-N	331.376	1.240	30	50	EDEA	
Cc1ccc(N=C(O)N2CCO[C@@H](c3ccnc(N(C)C)n3)C2)cn1	328616420	BQCGHUQJBNCNBY-OAHLLOKOSA-N	342.403	1.865	30	50	EDEA	
CCn1ccnc1[C@H]1CCCCN1S(=O)(=O)N(C)C[C@H](C)C#N	253397357	WXZLRVMEVNBRJP-ZIAGYGMSSA-N	339.465	1.766	30	50	EDEA	
Cc1ncc(N=C(O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)s1	328765047	DWQHVVUPVZKEFG-UWVGGRQHSA-N	343.430	1.075	30	50	EDEA	
CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)COc2ccccc2C#N)C1	286263274	FSFVJGQDDAOQLT-IRXDYDNUSA-N	343.427	1.649	30	50	EDEA	
N#Cc1ccc(F)c(CN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)c1	299746620	YOUSKINRBNLMJP-ZBFHGGJFSA-N	335.354	1.469	30	50	EDEA	
CC(C)C(=O)NCc1c[nH]nc1[C@H]1CCN(c2ccc(C#N)nc2)C1	952890141	VAIJNMJWACTSLM-ZDUSSCGKSA-N	338.415	1.942	30	50	EDEA	
Cc1nc([C@@H]2CN(C)CC23CN(Cc2cc(C#N)n(C)c2C)C3)n[nH]1	1775962893	SRYSVIPKGNPDKJ-INIZCTEOSA-N	339.447	1.163	30	50	EDEA	
N#Cc1cc(Cl)cc(-c2ncc(C(=O)N3CCNCC3)cn2)c1	2325796870	YTJCMXSCSINSKH-UHFFFAOYSA-N	327.775	1.714	30	50	EDEA	
C#CCCC1(CCNC(=O)c2c[nH]n3c2nc(=O)c2ccccc23)N=N1	2325887146	WCPIIPKOYHGLEN-UHFFFAOYSA-N	348.366	1.871	30	50	EDEA	
CNc1ncc(CN(C)C(=O)c2cccc(C#CC(C)(C)O)c2)cn1	65421230	CSRVQNFMILKNGU-UHFFFAOYSA-N	338.411	1.913	30	50	EDEA	
CN1C(=O)CO[C@H](/C(O)=N/[C@@H]2C=C[C@H](CO)C2)[C@@H]1c1ccccc1	328587583	CBKPSHNYXQKOKZ-YVVXQTMVSA-N	330.384	1.478	30	50	EDEA	
Cn1ccnc(N2CCC[C@@H](NCc3cc(C#N)cs3)C2)c1=O	328651545	VZJPRYGSDUWGJU-CYBMUJFWSA-N	329.429	1.472	30	50	EDEA	
Cn1cnnc1[C@H]1CN(/C(O)=N/CCc2ccc(F)cc2)CCO1	328619572	GAWZIEGGDKHPSM-CQSZACIVSA-N	333.367	1.484	30	50	EDEA	
CO[C@]1(/C(O)=N/[C@@H]2CCS(=O)(=O)c3ccccc32)CCOC1	330029965	QWRIPIBMQXXLCQ-IUODEOHRSA-N	325.386	1.667	30	50	EDEA	
COC[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(C)c2)CC(C)(C)O1	284366997	CRZJLVBGQQKOFD-CQSZACIVSA-N	338.429	1.681	30	50	EDEA	
Cn1nccc1[C@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2F)C1	952881889	SKDLTDAITGAEQA-ZDUSSCGKSA-N	348.403	1.999	30	50	EDEA	
C=C(C)Cn1c(-c2cnc(C3CC3)[nH]2)nnc1N1CCS(=O)CC1	1344026842	JESOUSJNMKGOBZ-UHFFFAOYSA-N	346.460	1.690	30	50	EDEA	
C#C[C@@H](C)NC(=O)c1cn(C[C@H]2CCCN2C(=O)OC(C)(C)C)nn1	408519676	PVOKAIZJLGAHIF-CHWSQXEVSA-N	347.419	1.429	30	50	EDEA	
CC(C)(C)OC(=O)NCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1	207128564	REFRJKFVMSRUEM-UHFFFAOYSA-N	337.229	1.707	30	50	EDEA	
CC[C@@H](C(=O)N1CCCN(c2nccnc2C#N)CC1)n1cccn1	1772817028	FLYTWQWIRJUYKS-HNNXBMFYSA-N	339.403	1.235	30	50	EDEA	
COCC1(C(=O)N[C@H]2CCCN(c3ccccc3C#N)C2)COC1	2325811594	BBDQENFUFNLXLO-HNNXBMFYSA-N	329.400	1.306	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CC/N=C(/O)c1ncoc1C1CC1	328919535	SNVNAFDZWHAWST-ZDEQEGDKSA-N	341.367	1.664	30	50	EDEA	
CNC(=O)[C@H]1CN(c2c(Cl)cccc2C#N)C[C@@H]1c1cnn(C)c1	284873376	RVECJEOQVYKBKW-KGLIPLIRSA-N	343.818	1.911	30	50	EDEA	
Cc1c(Cl)cccc1NN=C(C(=O)N1CCOCC1)C(N)=S	254291278	FSINEXJPFZVPEZ-UHFFFAOYSA-N	340.836	1.561	30	50	EDEA	
CO[C@@]12CC[C@H](OCCO)C[C@@H]1N(Cc1cc(C#N)c(C)[nH]1)CC2	299786597	WJBJVDCXZDXEHW-OKZBNKHCSA-N	333.432	1.716	30	50	EDEA	
N#Cc1ccc2ncc(CN[C@@H]3C[C@@H](Cn4cccn4)C[C@H]3O)n2c1	1875400421	ZFBCCPBPKMAUOC-DJIMGWMZSA-N	336.399	1.332	30	50	EDEA	
Cc1noc(C)c1CC(=O)N1CCCN(c2ccc(C#N)cn2)CC1	1057141718	QLUROZQRBVYDQP-UHFFFAOYSA-N	339.399	1.840	30	50	EDEA	
CN1C(=O)CC[C@H](CNc2cnc(C#N)cn2)[C@H]1c1nccn1C	886094192	SHEZZXUBMPLSCP-ABAIWWIYSA-N	325.376	1.103	30	50	EDEA	
C#CCN1CCC(C(=O)N[C@@H]2CCN(CCCOCC)C[C@@H]2C)CC1	195530330	YVUPXLNKIVYOQJ-PKOBYXMFSA-N	349.519	1.585	30	50	EDEA	
C#CCCC1(CCC(=O)NCCNc2cc(C)nc3ncnn23)N=N1	2325894651	FYYSYASKYMJVSX-UHFFFAOYSA-N	340.391	1.317	30	50	EDEA	
Cn1cnc2c[nH]c(=NC[C@@H](O)Cn3ccc4c(C#N)cccc43)nc21	2356152072	PTLQCLNKCNSKFB-CYBMUJFWSA-N	347.382	1.085	30	50	EDEA	
COCc1nsc(N2C[C@@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)n1	253392197	FBPCZQPNLMYEMZ-QLJPJBMISA-N	341.396	1.534	30	50	EDEA	
CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)/C(O)=N/C[C@H]1CCCO1	328639728	XAVRUWHQFGPBKV-USXIJHARSA-N	349.479	1.828	30	50	EDEA	
N#Cc1cc2c(nc1N1CC[C@@H](S(=O)(=O)NC3CC3)C1)CCC2	370976381	OGYGNIWXGATMBL-CQSZACIVSA-N	332.429	1.102	30	50	EDEA	
CSc1[nH]c(=O)c(C(=O)N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)cc1C#N	157164491	RFQIHMSWPRQUCN-JLLWLGSASA-N	333.413	1.512	30	50	EDEA	
Cc1cc(-c2ccc(C(=O)N3CCNC(=O)C3)cc2)nc(C)c1C#N	534580382	KFMLVEQUMPSTSD-UHFFFAOYSA-N	334.379	1.809	30	50	EDEA	
N#Cc1ccc(C(F)(F)F)c(N2C[C@@H]3COCC[C@]3(C(N)=O)C2)c1	952850249	KEFFLNFUYBHWDM-ABAIWWIYSA-N	339.317	1.905	30	50	EDEA	
Cc1cc(C)n(CCCC(=O)N2CCCn3nc(C#N)cc3C2)n1	584886415	WVAVICWNBXTDBE-UHFFFAOYSA-N	326.404	1.781	30	50	EDEA	
OC1=N[C@@H]2CN(/C(O)=N/CCc3ccc(F)c(F)c3)CC[C@@H]2OC1	328588853	XPYRXXOWWISBIZ-KGLIPLIRSA-N	339.342	1.851	30	50	EDEA	
COC1(C(=O)O)CCN(S(=O)(=O)c2cccc(C)c2C#N)CC1	819100931	WPKUFXUEVNXSHJ-UHFFFAOYSA-N	338.385	1.121	30	50	EDEA	
C=CC[C@@]1(CO)CCCN(C(=O)c2nc3ccccc3n(C)c2=O)C1	91548330	ZYRFXJDPYJQZFN-LJQANCHMSA-N	341.411	1.724	30	50	EDEA	
Cc1[nH]c(CN2C[C@@H](c3cn(C)nn3)[C@@H](CC(=O)O)C2)cc1C#N	299780806	CREVNFKSVWVVCE-GXTWGEPZSA-N	328.376	1.014	30	50	EDEA	
Cc1[nH]c(C#N)cc1C(=O)NC[C@@H]1CCCO[C@H]1c1cnn(C)c1	888078345	KPLSHXSBPDFYFC-BLLLJJGKSA-N	327.388	1.826	30	50	EDEA	
C#CCOc1ccccc1NC(=O)N1C[C@@H](C)[C@@H](N2CCOCC2)C1	188122591	VNYFSVYXTRCQTF-WBVHZDCISA-N	343.427	1.883	30	50	EDEA	
CC(C)[C@@H](CO)NC(=O)N[C@@H]1CCCN(c2ccccc2C#N)C1	195535670	IAOYBGPMECCCOF-HZPDHXFCSA-N	330.432	1.843	30	50	EDEA	
N#CC1CN(C(=O)N[C@H](Cc2cc(Cl)ccc2F)C(=O)O)C1	2325792250	PTJIYYJMYGCBEC-GFCCVEGCSA-N	325.727	1.640	30	50	EDEA	
O=C(O)CC/N=C(\NS(=O)(=O)c1ccccc1)c1ccccc1	2840424	HZJZWUBKCCETFH-UHFFFAOYSA-N	332.381	1.886	30	50	EDEA	
C=CCn1c(COc2ccccc2OC)nnc1SCC(N)=O	8877063	JBHCACUVIXTITA-UHFFFAOYSA-N	334.401	1.629	30	50	EDEA	
C[C@@H]1C=CC[C@@H](COS(C)(=O)=O)[C@@]1(C)COS(C)(=O)=O	101138324	YGZLKTLCMQESCT-WOPDTQHZSA-N	326.436	1.157	30	50	EDEA	
COc1nc2ccn(CCS(=O)(=O)CC(C)C)c(=O)c2cc1C#N	67868685	HRWBSZVHKDQMSY-UHFFFAOYSA-N	349.412	1.348	30	50	EDEA	
OC[C@]1(/N=C(/O)c2ccc(Cl)c(N3CCN=C3O)c2)CCOC1	329473239	ZRDOIEHNZOEELG-OAHLLOKOSA-N	339.779	1.530	30	50	EDEA	
O=C1CCCN1C1CCN(/C(O)=N/[C@H]2CCc3c[nH]nc3C2)CC1	329862611	RGLYSRFTRLAXCG-ZDUSSCGKSA-N	331.420	1.268	30	50	EDEA	
Cc1cnc(C2(NS(=O)(=O)c3cccc(C#N)c3)CCOCC2)[nH]1	952879091	GFUFAODBVHROEO-UHFFFAOYSA-N	346.412	1.574	30	50	EDEA	
C#CCCC1(CCNC(=O)c2c(C)oc(C)c2S(N)(=O)=O)N=N1	1875368798	QIQUWXGXIHFFPF-UHFFFAOYSA-N	338.389	1.239	30	50	EDEA	
C#CCOc1ccc(C(=O)NCc2ccc(OCCOC)nn2)cc1	408518311	ZWDYFOUNTYYZGE-UHFFFAOYSA-N	341.367	1.444	30	50	EDEA	
N#CCC1(CS(=O)(=O)N2CCC[C@@](O)(c3ccccc3)C2)CC1	859303771	YRHHNVCTVQKBGV-KRWDZBQOSA-N	334.441	1.994	30	50	EDEA	
CN1C(=O)CC[C@@H](/N=C(/O)c2ncoc2C2CC2)[C@@H]1c1ccnn1C	329192091	RUGBYBNJPBRDDB-IAQYHMDHSA-N	343.387	1.952	30	50	EDEA	
CCn1cccc(C/N=C(/O)[C@@H]2COCCN2CC2CCC2)c1=O	329336728	LYVOJHUSGFMLTJ-INIZCTEOSA-N	333.432	1.826	30	50	EDEA	
C=CCn1c(CN)nnc1SCC(=O)N1CCOc2ccccc21	426528005	QCDROCQAMZAXIA-UHFFFAOYSA-N	345.428	1.441	30	50	EDEA	
C#CCO[C@@H](C)C(=O)N(C)C[C@H]1CCc2nc(C(F)(F)F)cn2C1	952994349	CMAIRYMWSRVOHA-NWDGAFQWSA-N	343.349	1.961	30	50	EDEA	
CC1(C)[C@@H](O)C[C@@H]1CC(=O)N1CCN(c2ccc(C#N)cn2)CC1	1875292654	OPPGVVJVOMDYKB-CABCVRRESA-N	328.416	1.399	30	50	EDEA	
C#C[C@H](NS(=O)(=O)c1ccc(Br)cc1)[C@H]1CCOC1	170616412	RMNWZQXHXNXFNC-GWCFXTLKSA-N	344.230	1.766	30	50	EDEA	
COc1cccc([C@@H](C(=O)O)N2CCCn3nc(C#N)cc3C2)c1	1506421206	GZJLJEFPKZJXBB-INIZCTEOSA-N	326.356	1.795	30	50	EDEA	
Cc1oc(-c2cnn(C)c2)nc1/C(O)=N/CCN1CCOC[C@H]1C	328615813	RYKLFXWMQLTCHA-LLVKDONJSA-N	333.392	1.409	30	50	EDEA	
C[C@@H]1CN(CCN2C[C@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)CCO1	241126014	JIYKCPSVDUJKKS-ZRGWGRIASA-N	340.427	1.053	30	50	EDEA	
C#C[C@@H](NC(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)C(C)C	252499215	RXFTVILJZPFOJB-SJORKVTESA-N	338.411	1.616	30	50	EDEA	
COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NS(C)(=O)=O	219118046	YXKKYTCXFCNSBN-UHFFFAOYSA-N	327.211	1.366	30	50	EDEA	
C=C(C)C[C@H](NS(=O)(=O)c1c(C)nn(C(C)C)c1C)C(=O)O	864092829	ZWGMDNBHKDYIHE-LBPRGKRZSA-N	329.422	1.779	30	50	EDEA	
Cc1noc(C[C@@]2(O)CCCN(Cc3ccc(C#N)cc3F)C2)n1	888076172	DHVSXVFOMLMDJF-KRWDZBQOSA-N	330.363	1.958	30	50	EDEA	
CC(C)(O)C#Cc1ccc(CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)s1	1857669631	ZGDGCFBRVNRSED-SCLBCKFNSA-N	349.452	1.794	30	50	EDEA	
C[C@@H]1CN(/C(O)=N/CCc2cccc(C#N)c2)C[C@@H]1N1CCOCC1	328588044	MUJGEASXRHHYQI-QAPCUYQASA-N	342.443	1.667	30	50	EDEA	
Cc1cc(NC(=O)[C@@H]2CN(C)C(=O)c3ccccc32)nn1CCC#N	377470581	UGULMJGZANJKHK-OAHLLOKOSA-N	337.383	1.913	30	50	EDEA	
COCCN1CCC[C@@]2(CCCN2C(=O)c2ccccc2C#N)C1=O	2356164479	URSXLXRYOSCIPI-LJQANCHMSA-N	341.411	1.802	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)N1CCn2nc([C@@H](O)C3CC3)cc2C1	218705758	DPRBKVMCAKSVNC-INIZCTEOSA-N	325.372	1.193	30	50	EDEA	
N#Cc1cccnc1N1CCC(NC(=O)COC[C@@H]2CCCO2)CC1	299798786	SNAFWFQHNQPQJC-INIZCTEOSA-N	344.415	1.234	30	50	EDEA	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(Cl)cc2C)CC1	163831003	NVULZXWJDWWJTF-UHFFFAOYSA-N	347.846	1.546	30	50	EDEA	
COC(=O)[C@@H](Cc1cccc(C#N)c1)NC(=O)CCc1cscn1	1875383084	GDZDRZNLKQHLEW-OAHLLOKOSA-N	343.408	1.848	30	50	EDEA	
N#C[C@@H]1[C@H](c2ccsc2)[C@@H](C(N)=O)C(=O)N[C@]1(O)c1ccccc1	15017026	UFQCSHFAUUKBSK-FHIRATQRSA-N	341.392	1.048	30	50	EDEA	
C=C(CN1CCNC(=O)[C@H]1c1cccc(Br)c1)C(=O)O	2325851550	BXBMFOBATILUSZ-GFCCVEGCSA-N	339.189	1.563	30	50	EDEA	
COc1cccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1OC	100795443	WPWDQIRTWNQAJX-YFCUTBAOSA-N	326.352	1.845	30	50	EDEA	
CC1(C)C[C@H](N/C(O)=N/CCS(C)(=O)=O)c2ccc(F)cc2O1	328588887	RWFIENKWKFDMOQ-LBPRGKRZSA-N	344.408	1.976	30	50	EDEA	
CNc1nccc(/C(O)=N/CCCn2nc(C)cc2C)c1[N+](=O)[O-]	328592601	MRVYFNOJFGBQKN-UHFFFAOYSA-N	332.364	2.240	30	50	EDEA	
CC(C)(O)c1cn(C2CN(C(O)=Nc3ccc(F)cc3F)C2)nn1	328587460	WHUAOSTXKNZNAA-UHFFFAOYSA-N	337.330	1.886	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)Nc2cccnc2)cn1	328643073	RHKMOCCZBTXNRE-ZFWWWQNUSA-N	332.383	1.754	30	50	EDEA	
CCOc1ccc(N=C(O)N2C[C@H](O)C[C@@H]2c2nc(C)no2)cn1	328615098	AQPHLVQOKQMFGD-VXGBXAGGSA-N	333.348	1.525	30	50	EDEA	
CN(C)CCN1C[C@]2(CCCN(c3cccc(C#N)n3)C2)CCC1=O	72424238	LIOVGYTWCHKEGE-LJQANCHMSA-N	341.459	1.724	30	50	EDEA	
C=CCCc1ccccc1NC(=O)N1CC[C@@]2(C1)NC(=O)N(C)C2=O	337580568	BPBNNHZPGDYKFT-SFHVURJKSA-N	342.399	1.963	30	50	EDEA	
N#Cc1ccc(CNC(=O)CN2CCOC[C@@H]2[C@H]2CCC[C@@H]2O)cc1	284714984	HIILLEHMWOXQJB-KURKYZTESA-N	343.427	1.036	30	50	EDEA	
CN(C)C(=O)[C@@H]1CCCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1	1414030346	BWINUBDPUCINIJ-CYBMUJFWSA-N	348.834	1.950	30	50	EDEA	
CN(/N=C/c1cc(Br)cs1)c1cc(=O)n(C)c(O)n1	1776110946	ZHABFNFPHIAUCO-WLRTZDKTSA-N	343.206	1.780	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1C[C@H](O)C[C@H]1c1ccc(F)cc1	339782672	PWAMEUNJUOJOQU-SJORKVTESA-N	344.390	1.589	30	50	EDEA	
C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H]1CCCNCC1)CC2	91876758	SUAWLOFATQFVAO-INIZCTEOSA-N	333.476	1.793	30	50	EDEA	
Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2cc(C#N)ccc2Cl)cn1	862922935	PKNTZPUBHFKHKC-LSDHHAIUSA-N	346.774	1.521	30	50	EDEA	
CC(C)CN=c1ccnc(N2CCN(c3cc(C#N)ccn3)CC2)[nH]1	1875293993	JYJKXVBSSGQAEU-UHFFFAOYSA-N	337.431	1.560	30	50	EDEA	
C=C(C)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)c1ccc2c(c1)CCC2	1875318089	DSDHUMXATVCVIP-DLBZAZTESA-N	328.412	1.443	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(Cc2ccc(C#N)c(F)c2)C1	886089092	XDLGAQCNUHFSKW-QGZVFWFLSA-N	329.379	1.395	30	50	EDEA	
Cc1cc(C)nc(N/C(O)=N/S(=O)(=O)N2CCCCCC2)n1	186775	HXRPMNLNMUBYDE-UHFFFAOYSA-N	327.410	1.540	30	50	EDEA	
O=C(C[n+]1cc(O)on1)N1CCC[C@H](CCc2cccc(F)c2)C1	14952904	BIACVQBJOMKLBV-CQSZACIVSA-O	334.371	1.678	30	50	EDEA	
C=CCN(Cc1ccco1)C(=O)Cn1ncc(N2CCCC2)cc1=O	20868256	VJIXVRAVPZQGAJ-UHFFFAOYSA-N	342.399	1.651	30	50	EDEA	
Cn1ccnc(N2CCC(N/C(O)=N/CCC3=CCCC3)CC2)c1=O	328623936	CEAJNABFYIHJEA-UHFFFAOYSA-N	345.447	1.753	30	50	EDEA	
C=CCOC(=O)NCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	38962229	INKIDQWOEVNHHA-UHFFFAOYSA-N	343.361	1.175	30	50	EDEA	
N#CC1(C(=O)N2CCC[C@](CO)(c3ccccc3)C2)CCOCC1	377118698	FDDPNKJPGWKGFV-IBGZPJMESA-N	328.412	1.859	30	50	EDEA	
Cn1nccc1[C@H]1OCC[C@@H]1NS(=O)(=O)c1ccc(C#N)cc1	284906868	GONIQUIDSLROAZ-ZFWWWQNUSA-N	332.385	1.100	30	50	EDEA	
COCCC1(C(=O)NS(=O)(=O)c2cccc(F)c2C#N)CC1	159995837	WEJCCEYBGRMACG-UHFFFAOYSA-N	326.349	1.319	30	50	EDEA	
COc1ccccc1-c1noc(C2CCN(C(=O)[C@H]3CO3)CC2)n1	1875372253	BCTKDIANULEUIY-CQSZACIVSA-N	329.356	1.850	30	50	EDEA	
C=C(C)Cn1c(-c2nccn2C)nnc1N1CCO[C@]2(CCOC2)C1	1346681580	IJNKYODUFVNYDF-QGZVFWFLSA-N	344.419	1.250	30	50	EDEA	
CSc1nn(-c2ccccc2)c(NC(=O)c2cnnn2C)c1C#N	253418601	DRQSPMUFWQCRBE-UHFFFAOYSA-N	339.384	1.847	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccn(CCn3cccn3)n2)N=N1	2325891510	LQOPICGDSSLPRU-UHFFFAOYSA-N	325.376	1.475	30	50	EDEA	
CC(C)c1nc(CN(C)[C@H]2CCN(c3nccnc3C#N)C2)no1	253429552	DZTJZVQDTMAQSU-LBPRGKRZSA-N	327.392	1.565	30	50	EDEA	
C=CCN(C(=O)C1CCC(C(=O)O)CC1)[C@H]1CCS(=O)(=O)C1	262992588	VRGMODYWRVPZJW-BPCQOVAHSA-N	329.418	1.079	30	50	EDEA	
C=CC[C@@]1(C(=O)O)CCCN(C(=O)C2CCN(CCOC)CC2)C1	91651584	JOPIYQYQYPLKBY-GOSISDBHSA-N	338.448	1.614	30	50	EDEA	
N#Cc1cccc(-n2ccc(C(=O)N3CCC[C@H]3Cn3ccnn3)n2)c1	299746478	XQYULMWYFJAIOJ-INIZCTEOSA-N	347.382	1.640	30	50	EDEA	
C[C@]12CN(C(=O)Nc3ccc(F)c(C#N)c3)C[C@]1(C)C(=O)NC2=O	952995411	LICBSGZJWHMVAA-HZPDHXFCSA-N	330.319	1.214	30	50	EDEA	
O=S(=O)(Cc1ccon1)N1CCN(CC#Cc2ccccc2)CC1	170611940	OVMAKWDQJQRJCL-UHFFFAOYSA-N	345.424	1.174	30	50	EDEA	
Cn1ncnc1[C@@H]1COCCN1/C(O)=N/[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	329249324	SXPPEPMWAKDSCH-TWHJKIGZSA-N	345.447	1.927	30	50	EDEA	
C[C@@H]1CCCN(/C(N)=N/CCS(=O)(=O)c2ccc(F)cc2)C1	153427049	NZOOBVJKRLRGQR-GFCCVEGCSA-N	327.425	1.646	30	50	EDEA	
CNS(=O)(=O)[C@H]1CCN(c2ccc(C#N)c(C(F)(F)F)c2)C1	128820155	WYOWTNZCSARFOT-NSHDSACASA-N	333.335	1.705	30	50	EDEA	
Cc1nsc(C)c1C(=O)N1CCN(c2nccnc2C#N)C[C@H]1C	293473532	UKJSDQMDWVMKEH-SNVBAGLBSA-N	342.428	1.773	30	50	EDEA	
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)NCCC(=O)O)o2)cc1	826802918	MCUSQSOGTGDZPZ-UHFFFAOYSA-N	335.341	1.275	30	50	EDEA	
C=CCN1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1	1148066494	BTFSGYBOSXVEKB-UHFFFAOYSA-N	335.415	1.578	30	50	EDEA	
CC1CC(C)(CS(=O)(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1	1875289867	UZRXQUVYVYXTHS-UHFFFAOYSA-N	348.472	1.841	30	50	EDEA	
CC/N=C(\NCc1nncn1C)NC[C@@H]1CCO[C@H]1c1ccccc1	170650694	BYLZOYZNWOMMKD-RDJZCZTQSA-N	342.447	1.648	30	50	EDEA	
N#Cc1cc(F)cc(C(=O)N2CC[C@](O)(c3ccccc3)[C@@H](O)C2)c1	2356158873	CMQPRIZHXNACRX-HKUYNNGSSA-N	340.354	1.792	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccc(C)nn2)C1	253420326	HOENKJTWYZFTOW-BFYDXBDKSA-N	330.432	1.851	30	50	EDEA	
CCn1c(NC(=O)c2ccc(C(N)=O)cn2)nc2cc(C#N)ccc21	132252586	YBEYLKVFTUHCLT-UHFFFAOYSA-N	334.339	1.674	30	50	EDEA	
N#Cc1ccc2ncc(CN3CCc4ccccc4[C@@H]3C(N)=O)n2c1	374308565	KAKIMNGADUVXSZ-GOSISDBHSA-N	331.379	1.791	30	50	EDEA	
Cn1ccnc1[C@@H]1OCCC[C@H]1CNC(=O)c1ccc(C#N)nc1	886079388	KFIRIJNCSOOVIA-SWLSCSKDSA-N	325.372	1.584	30	50	EDEA	
CC1(C)CN(S(=O)(=O)c2ccccc2C#N)C[C@]2(CCOC2)O1	373669944	FDHZVAWPOMPPTE-INIZCTEOSA-N	336.413	1.517	30	50	EDEA	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	1576298	WXRGJQZMGGGTSS-JTQLQIEISA-N	328.365	1.533	30	50	EDEA	
CN(C)[C@@H]1CN(Cc2ccc(C#N)cc2Cl)C[C@@H]1n1ccnn1	859757476	GKSNMMRHIMHYOA-CVEARBPZSA-N	330.823	1.790	30	50	EDEA	
CN(C)c1ncccc1O[C@@H]1CCN(C(=O)c2cc(C#N)cn2C)C1	328631452	QYVXIQJBIBUSCM-CQSZACIVSA-N	339.399	1.651	30	50	EDEA	
Cc1cc(N/C(O)=N/C[C@@H]2CCN(C)[C@H]2c2cccnc2)nn1C	328622805	IQVCPVOUYFCAMB-HOCLYGCPSA-N	328.420	2.142	30	50	EDEA	
CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(S(N)(=O)=O)c1	694940642	AHIIDXLVTGIDSS-UHFFFAOYSA-N	325.239	1.757	30	50	EDEA	
CN(C)S(=O)(=O)c1cc(C(=O)N[C@H](C#N)c2ccccc2)n(C)c1	2325883493	HVJZZIIDGZMMQF-CQSZACIVSA-N	346.412	1.270	30	50	EDEA	
Cc1nc2c(c(=O)n1C)CCN(Cc1cc(C#CCO)cs1)CC2	65370883	QLKOMZFUEKRPFG-UHFFFAOYSA-N	343.452	1.095	30	50	EDEA	
CN1C(=O)CC[C@@H]1C(=O)NCC1CCN(c2ccccc2C#N)CC1	376859475	MKGFMWFPQQADPK-QGZVFWFLSA-N	340.427	1.512	30	50	EDEA	
N#Cc1ccc(OC[C@H](O)CN2CCO[C@@H](c3nccs3)C2)cc1	222211608	ZVCNHOQEIGBTFX-GDBMZVCRSA-N	345.424	1.828	30	50	EDEA	
O=C(NO)c1ccc(CN(CCO)C(=O)Cc2ccccc2)cc1	585091601	GTFAUKGKYICUDS-UHFFFAOYSA-N	328.368	1.369	30	50	EDEA	
N#CC1(NC(=O)CN2CCOC[C@@H]2[C@@H]2CCC[C@@H]2O)CCCCC1	408042923	NHHKXHIKVFLFCI-XHSDSOJGSA-N	335.448	1.191	30	50	EDEA	
Cn1cc([C@H]2CN(CC(=O)N(CCC#N)CCC#N)CC2(C)C)cn1	408518839	DQLXYAROKOIHRB-MRXNPFEDSA-N	342.447	1.501	30	50	EDEA	
C=C(C)CN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C	5148133	MAJAOFSJZNIOEI-UHFFFAOYSA-N	344.419	1.232	30	50	EDEA	
CC#CC(=O)N(CCNC(C)=O)Cc1ccc(Br)s1	801308527	NYRLOEIOPDVIIU-UHFFFAOYSA-N	343.246	1.999	30	50	EDEA	
C=C(C)Cn1c(=O)c2c(nc3n(CCCOC)c(C)cn23)n(C)c1=O	4386406	KMMFWORPDIDKSB-UHFFFAOYSA-N	345.403	1.070	30	50	EDEA	
C=C(C)CS(=O)(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1	332195086	GZZLVQVMAMANBW-UHFFFAOYSA-N	347.440	1.832	30	50	EDEA	
Cn1c(N2CCC[C@H]2/C=C/c2ccccc2)c(C#N)c(=O)n(C)c1=O	253425623	IHTVQOGCXAXIHB-NKSUMMKUSA-N	336.395	1.638	30	50	EDEA	
Cc1noc([C@@H](N/C(O)=N/Cc2ccn(C)c2)C2CCOCC2)n1	328626388	LQXJHCHNBRFCAM-AWEZNQCLSA-N	333.392	1.888	30	50	EDEA	
CCN1CCN(/C(O)=N/[C@H](C)[C@@H]2CCCO2)C[C@H]1c1nccn1C	328635775	VCOIEHHBWSTAAV-ILXRZTDVSA-N	335.452	1.580	30	50	EDEA	
N#C[C@@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)CCN1C1CC1	370992689	OJEYKNHFNNCLOG-OYLQIYHASA-N	325.368	1.627	30	50	EDEA	
Cc1ncc(CN(C)C(=O)CNC(=O)c2ccc(C#N)cc2)s1	171113706	DFBORGOWJWWXAJ-UHFFFAOYSA-N	328.397	1.712	30	50	EDEA	
Cc1c(C#N)c(N2CCc3c(c(C(N)=O)nn3C)C2)nc2ccccc12	1857681046	WCKPBJIBHXCXQK-UHFFFAOYSA-N	346.394	1.810	30	50	EDEA	
Cc1cccc(CC/N=C(/O)N2CCO[C@@H](c3nncn3C)C2)c1	328629333	ORLZDAFVKYFORH-OAHLLOKOSA-N	329.404	1.654	30	50	EDEA	
CN(Cc1nccn1C(F)F)/C(O)=N/[C@@H]1CCc2ncnn2C1	329421582	HPVVSQUVUQXAMT-SECBINFHSA-N	325.323	1.231	30	50	EDEA	
C#C[C@@H](NC(=O)NCC[C@@](O)(c1nccn1C)C(F)(F)F)C(C)C	253428398	LBTXHYJQDOJZBT-BXUZGUMPSA-N	346.353	1.517	30	50	EDEA	
Cc1nc(SCC(=O)N[C@@H]2CCN(C)C2=O)c(C#N)c(C)c1C	152360585	QARXGQGPPTTYSY-CYBMUJFWSA-N	332.429	1.318	30	50	EDEA	
Cc1cc(C#N)nc(N[C@@H]2CC(=O)N(C3CC3)[C@H]2c2ccnn2C)n1	284475352	ACGLZLDHNMHJRL-CZUORRHYSA-N	337.387	1.307	30	50	EDEA	
C#CCNC(=O)[C@@H](NC(=O)Cc1coc2cc(C)cc(C)c12)[C@@H](C)O	426739765	MGGPAXCOGJAUNH-ACJLOTCBSA-N	342.395	1.207	30	50	EDEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCN2C(=O)OC[C@H]2C1	426490030	HTPBSWKSYJOCBI-CQSZACIVSA-N	340.379	1.856	30	50	EDEA	
C=CC[C@H](C(=O)N1CCN2CCOC[C@]2(CO)C1)c1ccccc1	1338369048	ODOJJYVEYZATPL-PKOBYXMFSA-N	330.428	1.252	30	50	EDEA	
N#CC1(OCCS(=O)(=O)NCCc2ccccn2)CCCCC1	1775993618	SMINUZIJNJEXRF-UHFFFAOYSA-N	337.445	1.787	30	50	EDEA	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C(N)N)cc2)cc1	4551341	TUMWZFCXULDBAL-VCHYOVAHSA-N	332.385	1.370	30	50	EDEA	
CO[C@]1(CN)C[C@H](C(=O)N2CCO[C@H](c3cccc(C#N)c3)C2)C1	2325795630	QGTYZFCZPHRGNX-XYJFISCASA-N	329.400	1.212	30	50	EDEA	
C[C@H]1CCc2c(sc(NC(=O)CSc3nnnn3C)c2C#N)C1	6643491	ZNEWHPVUVNPNST-QMMMGPOBSA-N	348.457	1.999	30	50	EDEA	
Cc1cc(NC[C@H]2CCS(=O)(=O)C2)nn1-c1cccc(C#N)c1	377106153	YRTSZLUTRZGNDI-CQSZACIVSA-N	330.413	1.899	30	50	EDEA	
N#Cc1ccccc1OCCN1CCC[C@](O)(Cn2ccnn2)C1	284462217	CUNMVIBLOQNTCK-QGZVFWFLSA-N	327.388	1.056	30	50	EDEA	
C=CCN1C[C@@H]2CN(C(=O)Cc3ccc(Cl)cc3)C[C@]2(C(=O)O)C1	91468597	ZLMZGSFYHZVJJE-RDTXWAMCSA-N	348.830	1.914	30	50	EDEA	
C=CCN1CC[C@@]2(CCC1=O)CN(CCCSC)CCN2C	91656750	QLVYQVMXBWMIKE-KRWDZBQOSA-N	325.522	1.924	30	50	EDEA	
COc1ccc(Cl)cc1N1C(=S)N[C@@H]2C[S@@+](=O)(O)C[C@H]21	334158424	NEXIEGDIDOSRNI-PSASIEDQSA-P	333.842	1.766	30	50	EDEA	
CC#CC(=O)N1CCN(C(=O)[C@@H](C)Oc2cc(C)ccc2C)CC1	408515908	JPVQKGGMKHMQJD-MRXNPFEDSA-N	328.412	1.765	30	50	EDEA	
N#Cc1ccc(NC(=O)N2CCC[C@@H]2c2nc(C(N)=O)no2)cc1	170616962	KOGCZVGHMRQPGX-LLVKDONJSA-N	326.316	1.409	30	50	EDEA	
C/N=C(/O)[C@@H]1CCCN1C(=O)C/N=C(/O)c1coc(CC2CC2)n1	330032255	KAZOYZCTWNAOEO-LBPRGKRZSA-N	334.376	1.509	30	50	EDEA	
COC(=O)c1cc(=O)c2c(B3OC(C)(C)C(C)(C)O3)ccc(C)c2[nH]1	170005513	CEUXRNRXGBKXKQ-UHFFFAOYSA-N	343.188	1.922	30	50	EDEA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/N=C(/O)Nc1cc(C)n(C)n1	328626358	LPOPWUPJDCQEDC-WFASDCNBSA-N	332.408	1.935	30	50	EDEA	
CO[C@@H]1[C@H]2C[C@@H]3CN(/C(O)=N/Cc4ccnc(N(C)C)n4)[C@H]1[C@H]3C2	329394149	VCPFRIGNOHCIDJ-FONWIUJUSA-N	331.420	1.312	30	50	EDEA	
COc1cc(/C(O)=N/C[C@@H]2CCC[C@@H]2NS(C)(=O)=O)ccc1F	331059615	SNKRYOLJYLMFMJ-AAEUAGOBSA-N	344.408	1.857	30	50	EDEA	
N#Cc1ncn(CCNC(=O)N[C@@H]2CCc3cc(Cl)ccc32)n1	287105881	ZETZYKWSPICSBU-CYBMUJFWSA-N	330.779	1.790	30	50	EDEA	
N#Cc1ccc(CN2CCC[C@@H]2c2nc(C(=O)NC3CC3)no2)o1	328652257	WHGRNGVGYAWCAS-CYBMUJFWSA-N	327.344	1.764	30	50	EDEA	
CN1CCN(S(=O)(=O)c2cccc(F)c2C#N)C[C@@H]1c1ncc[nH]1	328617887	DDRQKXSJCMFSPF-CYBMUJFWSA-N	349.391	1.098	30	50	EDEA	
Cc1ccc(C[C@H](CNS(=O)(=O)c2ccc(C#N)o2)C(=O)O)cc1	287432211	GVZAOCBDEHGANL-CYBMUJFWSA-N	348.380	1.682	30	50	EDEA	
CC1CC(NC(=O)[C@]23CCOC[C@@H]2CN(c2nccnc2C#N)C3)C1	685940657	QSFYRRSDEUUUQQ-PFUNDNLVSA-N	341.415	1.106	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@H](C(C)C)N2CCN(C)CC2)N=N1	952883425	WYGXNJZHDULWFB-MRXNPFEDSA-N	333.480	1.730	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@@H]2C[C@@H]3CN(c4nnc(C5CC5)o4)C[C@H]32)c1	1875406237	ZYHVPZHJMBAFJV-JHJVBQTASA-N	338.371	1.401	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(Cc2ccc(Cl)cc2C#N)C1	888077803	VPHPEIOXUWQGEQ-QGZVFWFLSA-N	345.834	1.910	30	50	EDEA	
C[C@@H]1CCS(=O)(=O)CCN1CCC(=O)Nc1ccccc1C#N	192088328	KOVBSCLZGJTFNN-CYBMUJFWSA-N	335.429	1.396	30	50	EDEA	
N#Cc1cccc(OC2CCN(C[C@@H](O)CN3CCCC3=O)CC2)c1	111690228	MZXDSHWKZCMQAF-MRXNPFEDSA-N	343.427	1.385	30	50	EDEA	
C[C@H](CNC(=O)NCc1cc(C#N)ccc1F)N1CCOC[C@H]1C	245289749	DVQQAXOMZBDCRG-CHWSQXEVSA-N	334.395	1.606	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@H](c2cn(C)nn2)N2CCCC2)N=N1	2325892853	KHLOSUVRJUQJRN-OAHLLOKOSA-N	343.435	1.424	30	50	EDEA	
Cc1cc(C[C@@H](C)/N=C(/O)N2CCN(C3CCOCC3)C[C@@H]2C)n[nH]1	330260338	OFUFMCKRTVCCDP-HIFRSBDPSA-N	349.479	1.748	30	50	EDEA	
C#C[C@H](NC(=O)NCC[C@](O)(c1nccn1C)C(F)(F)F)C(C)C	253428403	LBTXHYJQDOJZBT-FZMZJTMJSA-N	346.353	1.517	30	50	EDEA	
Cc1ccc(O[C@H]2CCOC[C@H]2NC(=O)c2cc(C#N)c[nH]2)cn1	219932954	SIASDYNIMDXEBS-CVEARBPZSA-N	326.356	1.556	30	50	EDEA	
Cc1cc(F)ccc1S(=O)(=O)NCC(=O)N1CCC[C@@H](C#N)C1	252494371	NTZJDDMMXJUDDU-LBPRGKRZSA-N	339.392	1.175	30	50	EDEA	
CC(C)C(=O)N1CCC[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C1	534647817	GSMSBLDWLRCQOG-CQSZACIVSA-N	335.429	1.484	30	50	EDEA	
N#CCc1ccc(C(=O)N[C@H]2CCOC[C@H]2Nc2ccncn2)cc1	952888959	SBKDROXOGRKRIE-JKSUJKDBSA-N	337.383	1.542	30	50	EDEA	
CCOC1CC(CNc2nnc(C)c(C)c2C#N)(N2CCOCC2)C1	277815619	IHELHULXTKOJST-UHFFFAOYSA-N	345.447	1.647	30	50	EDEA	
O=C([C@H]1CCOC1)N1CCCN(Cc2ccc(C#CCO)cc2)CC1	1775983025	XCRWKOQCOFEZSI-IBGZPJMESA-N	342.439	1.101	30	50	EDEA	
CS(=O)(=O)NC[C@@H]1CCC[C@@H]1/N=C(/O)c1ccc2c(c1)OCO2	328589437	WUODDPZTGDNUIB-RYUDHWBXSA-N	340.401	1.438	30	50	EDEA	
COc1cccc(/C(O)=N/C[C@H]2CCCN2S(C)(=O)=O)c1O	331229704	GNCMOHNJTDRRAB-SNVBAGLBSA-N	328.390	1.129	30	50	EDEA	
CN1/C(=C(\O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O	12466469	LDJVNWFKNMYYNT-SQFISAMPSA-N	331.353	1.738	30	50	EDEA	in-vitro
CC(=O)N[C@@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)O	170007870	QVTNECPFQXDMQT-AWEZNQCLSA-N	333.193	1.118	30	50	EDEA	
N#Cc1ccc(N2CCC(C(=O)N[C@@H]3CC[S@](=O)C3)CC2)c(F)c1	353372208	HNVZDRYPHHCGKE-SHACYNPGSA-N	349.431	1.551	30	50	EDEA	
N#CCc1ccccc1S(=O)(=O)Nc1ccc(C(=O)O)c(O)c1	436968700	VTJPNWDVIFKXHZ-UHFFFAOYSA-N	332.337	1.957	30	50	EDEA	
C#CCNC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccccc1	253369392	BZPGLTCHYSAHKT-UAGQMJEPSA-N	346.452	1.758	30	50	EDEA	
CCc1nnc2n1CCN(C1CN(/C(O)=N/Cc3ccco3)C1)C2	328656728	ZPRUVCQYXUKMDR-UHFFFAOYSA-N	330.392	1.048	30	50	EDEA	
N#Cc1ccc(CN2CC[C@@H](NC(=O)c3n[nH]c4c3CCC4)C2=O)cc1	365170782	NKJDUZAVYWVIAV-MRXNPFEDSA-N	349.394	1.301	30	50	EDEA	
C[C@H]1CN(C(=O)Cn2nnc(-c3ccccc3)c2C#N)C[C@H](C)O1	952991957	FTLNWABQAHEQLW-STQMWFEESA-N	325.372	1.453	30	50	EDEA	
Cc1nc(O)c2ccc(C(=O)NCC#C[C@H]3CCCCO3)cc2n1	891108778	CDNMYOVNCSGXDZ-CQSZACIVSA-N	325.368	1.946	30	50	EDEA	
CO[C@H](C)[C@H](C)NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	276029517	DSFOWAULLPRMCB-LSDHHAIUSA-N	330.432	1.809	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCC[C@@]3(CCc4c[nH]c(=N)nc43)C2)cn1	2356159905	VCTMGFYSMKXZEK-GOSISDBHSA-N	334.383	1.276	30	50	EDEA	
C=C(C)CNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)c(F)c1	55098896	ILXJSBONASAZIJ-HNNXBMFYSA-N	337.370	1.348	30	50	EDEA	
O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cccc(O)c2O)cc1	17070841	LOBKZUPBPBIYDF-RIYZIHGNSA-N	337.313	1.318	30	50	EDEA	
Cn1cc(CN2CCN3C(=O)N(c4ccccc4)C(=O)[C@@H]3C2)cc1C#N	365264644	WBKVHBHJRZDJRC-KRWDZBQOSA-N	349.394	1.550	30	50	EDEA	
Cn1ccc(CNC(=O)[C@@H]2CCC(=O)N2Cc2cccc(C#N)c2)c1	364428359	OZTPQXWPXHUPIR-KRWDZBQOSA-N	336.395	1.704	30	50	EDEA	
CN1C(=O)CC[C@H]1C(=O)NCC1CCN(c2ccccc2C#N)CC1	376859474	MKGFMWFPQQADPK-KRWDZBQOSA-N	340.427	1.512	30	50	EDEA	
CC[C@@H]1OCCC[C@H]1C(=O)N1CCN(c2ccc(C#N)nc2)CC1	283952694	ZRPQITDTBQFMFZ-SJORKVTESA-N	328.416	1.807	30	50	EDEA	
C=CCn1c(SCC(=O)NC(C)(C)C)nnc1C1CCNCC1	426427871	BLRQIAOHWNWYGG-UHFFFAOYSA-N	337.493	1.938	30	50	EDEA	
C[C@H](CC#N)N1C[C@@H](O)[C@H](Oc2cnn(Cc3ccccc3)c2)C1	886026702	KKLXXIBZXISJLU-ZTFGCOKTSA-N	326.400	1.657	30	50	EDEA	
C=C(C)COc1ccc(C(=O)NCCN(C)S(C)(=O)=O)cc1	55344381	LQKXQUDKXYGXOH-UHFFFAOYSA-N	326.418	1.263	30	50	EDEA	
Cc1nc2c(s1)CCC[C@@H]2CN(C)/C(O)=N/[C@H]1CCN(C)C1=O	328623719	JIPBSFFYQDUOBO-NEPJUHHUSA-N	336.461	1.948	30	50	EDEA	
C/N=C(/O)c1cccc(CCC(=O)N2CCO[C@@]3(CCCOC3)C2)c1	329192220	STXQDCBWETXPNQ-IBGZPJMESA-N	346.427	1.962	30	50	EDEA	
COC[C@H]1CN(S(=O)(=O)c2cc(C#N)ccc2C)CC(C)(C)O1	284328955	AITJABRVULLESM-CQSZACIVSA-N	338.429	1.681	30	50	EDEA	
C[C@@H](O)[C@H]1CCN(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)C1	612362574	FPQVJLKQSXCUJY-HIFRSBDPSA-N	343.431	1.334	30	50	EDEA	
COCCN1CCC[C@]2(CCN(Cc3cc(C#N)n(C)c3)C2)C1=O	91651285	XQQWDCUXIVASRC-GOSISDBHSA-N	330.432	1.358	30	50	EDEA	
C#CCNC(=O)CCN1CC[C@H](Oc2cccnc2N2CCCC2)C1	296082604	WANUMBVTACZPFZ-INIZCTEOSA-N	342.443	1.274	30	50	EDEA	
C=CC[C@]1(C(=O)N[C@@H](C)C(=O)NC)CCN(C(=O)OC(C)(C)C)C1	1875278673	UDZQACMOTGHBFF-SJCJKPOMSA-N	339.436	1.440	30	50	EDEA	
C=CCN1C[C@H]2CN(C(=O)CCc3c(C)noc3C)C[C@@]2(C(=O)O)C1	1565514643	FBAFTGYAENYSSQ-KSSFIOAISA-N	347.415	1.255	30	50	EDEA	
COC(=O)COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1	450687	HIELVAJFQKXLFO-GZTJUZNOSA-N	348.380	1.551	30	50	EDEA	
Cn1nccc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)c1c[nH]c(C#N)c1	328645151	SANBZTOBKNMFBM-WFASDCNBSA-N	330.367	1.537	30	50	EDEA	
COc1cc(F)c(S(=O)(=O)NN=C(O)CC(C)C)cc1[N+](=O)[O-]	328596096	SBEHFVBLOSMCIK-UHFFFAOYSA-N	349.340	1.938	30	50	EDEA	
CCOC(=O)CO/N=C(\C(=O)N1CC(C)(C)[C@@H]1C1CC1)c1cc[nH]n1	368150772	KAGULSVHDDXWBO-CPOQMQJTSA-N	348.403	1.341	30	50	EDEA	
Cc1cc(C(=O)NC2CCN(c3nccnc3C#N)CC2)c(C)o1	242339202	ZFUXGCDOIAOVIQ-UHFFFAOYSA-N	325.372	1.957	30	50	EDEA	
COc1ccc(OC)c2c1CN(C(=O)c1cc(C#N)c[nH]1)C[C@@H]2O	175133078	JJWWRBKWYOXPJM-ZDUSSCGKSA-N	327.340	1.593	30	50	EDEA	
C[C@@H]1CN(CCOc2ccccc2C#N)C[C@H]1C(=O)N1CCOCC1	286321608	VWBSUBINEWYTMW-NVXWUHKLSA-N	343.427	1.364	30	50	EDEA	
CCC(=O)NCc1cc2n(n1)CCN(Cc1cc(C#N)n(CC)c1)C2	426361919	JNRFQXZBNIDDOA-UHFFFAOYSA-N	340.431	1.618	30	50	EDEA	
CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1c(F)cc(C#N)cc1F)C2	952851552	NOPNHFRGMKNTIV-DIFFPNOSSA-N	349.337	1.061	30	50	EDEA	
N#Cc1cc2cccnc2nc1N[C@@H]1C[C@@H](Cn2ccnc2)C[C@H]1O	1875398394	OGVWWRHHLXLTMA-DAXOMENPSA-N	334.383	1.950	30	50	EDEA	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)C=CC2=O	43197010	RTIKCEKESDRWAE-UJVKWQRCSA-N	344.407	1.389	30	50	EDEA	biogenic,in-vitro
C=CCN1C[C@@H](C(=O)Nc2ccc(NC(=O)COC)c(C)c2)CC1=O	952978523	RKSKNCODTNRLIY-ZDUSSCGKSA-N	345.399	1.553	30	50	EDEA	
C=CC[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1cnn(CC(=O)O)c1	656716579	HHHGMVGUPGYLRD-YPMHNXCESA-N	327.406	1.381	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCCn3nc(C#N)cc3C2)c1	1506414157	CUUGZZMWYLMRBP-UHFFFAOYSA-N	348.406	1.923	30	50	EDEA	
C=CCN(C)C[C@@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O	67742072	DSURRICUGGCVIP-IBGZPJMESA-N	348.443	1.675	30	50	EDEA	
COC(=O)CCC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1	170010349	QQKCMXIVTFOCQQ-UHFFFAOYSA-N	333.193	1.878	30	50	EDEA	
Cc1ncoc1/C(O)=N/C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1	329964018	UGTOTUGDKIUFGL-RYUDHWBXSA-N	348.382	1.761	30	50	EDEA	
C#CCOCCOCCOCCOCCNC(=O)OC(C)(C)C	575440642	AHCBQLUQQSACBL-UHFFFAOYSA-N	331.409	1.211	30	50	EDEA	
N#CCCCNC(=O)[C@H](Cc1cccnc1)NC(=O)c1ccccc1	273144277	PHEDJUUXRVDZLZ-KRWDZBQOSA-N	336.395	1.843	30	50	EDEA	
COc1ccc(C#N)cc1CN1CCC[C@@](O)(Cn2ccnn2)C1	343962555	QYMCYJQRJGRHJY-KRWDZBQOSA-N	327.388	1.185	30	50	EDEA	
N#Cc1ccc(NC(=O)N2CCS(=O)(=O)CC2)cc1C(F)(F)F	266346792	CQVWWVIBRVHOKD-UHFFFAOYSA-N	347.318	1.839	30	50	EDEA	
C[C@]1(COS(C)(=O)=O)CC=CC[C@@]1(C)COS(C)(=O)=O	101138100	WNXKHDGYISFNFG-TXEJJXNPSA-N	326.436	1.301	30	50	EDEA	
N#CC1(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)CCOCC1	115465049	QZOIJDNJNDUJJS-MRXNPFEDSA-N	341.411	1.267	30	50	EDEA	
CN1CCO[C@@H](CCNC(=O)c2cccc(C#CC(C)(C)O)c2)C1	67726696	UJNHLMPZQSGGIX-KRWDZBQOSA-N	330.428	1.260	30	50	EDEA	
COc1ccc(C#N)cc1CN1CCC[C@@H]1c1nc(C(N)=O)no1	328651435	VWYZXNIAIROFCS-GFCCVEGCSA-N	327.344	1.386	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)c1nccnc1C#N	328636496	OAXUYKVYHUSEKB-RYUDHWBXSA-N	332.408	1.854	30	50	EDEA	
CN1CCN(S(=O)(=O)c2cccc(F)c2C#N)C[C@H]1c1ncc[nH]1	328617888	DDRQKXSJCMFSPF-ZDUSSCGKSA-N	349.391	1.098	30	50	EDEA	
N#Cc1cccc(-n2ccc(C(=O)NC[C@H]3CCn4ccnc4C3)n2)c1	374101953	NBRLFHLWNFFURL-HNNXBMFYSA-N	346.394	1.933	30	50	EDEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCOC[C@H](CO)C1	77520701	WGKVJSMJFWVXGA-AWEZNQCLSA-N	329.396	1.661	30	50	EDEA	
C=CCc1c(C)nc(N)nc1N1CCN(Cc2nccn2C)CC1	91770513	YQHGAMMYXOZLDS-UHFFFAOYSA-N	327.436	1.151	30	50	EDEA	
Cn1c(Cn2ccnc2)nnc1[C@H]1CCCN(c2ncccc2C#N)C1	95375893	XAYVOYANHOPLBL-HNNXBMFYSA-N	348.414	1.711	30	50	EDEA	
C[C@H]1[C@@H](/N=C(/O)c2cnc(O)c(Br)c2)CCS1(=O)=O	329241466	NPMRXFAQGZWAEW-RCOVLWMOSA-N	349.206	1.430	30	50	EDEA	
N#Cc1ccccc1N1CCC[C@H](NC(=O)Cn2ccccc2=O)C1	365165190	NCGKJUZOKYCVMK-INIZCTEOSA-N	336.395	1.505	30	50	EDEA	
C=CCNc1ccccc1C(=O)N1C[C@@H](N)C[C@H]1C(=O)NC(C)C	67921046	LZRDMBWDLUFRPM-BBRMVZONSA-N	330.432	1.351	30	50	EDEA	
CCS[C@@H]1CCC[C@H](N/C(=N/C)NC[C@H]2CN(C)CCN2C)C1	253370882	XNRSHQGLMCWUFD-HRCADAONSA-N	341.569	1.462	30	50	EDEA	
CC(=O)N1CC2(CCN(c3ccc(C#N)cn3)CC2)C[C@@H]1C(=O)O	91780211	VXJVRARVXLIRDA-CQSZACIVSA-N	328.372	1.245	30	50	EDEA	
CC(=O)N1CCO[C@H]2CCN(C(=O)c3ccc(F)c(C#N)c3)C[C@@H]21	886034894	CPODNHQAJUEHPL-HOTGVXAUSA-N	331.347	1.159	30	50	EDEA	
CS(=O)(=O)[C@H]1CCCN(Cc2ccc(C#Cc3cn[nH]c3)cc2)C1	1775985243	JHFJYWRBLVRVQI-SFHVURJKSA-N	343.452	1.819	30	50	EDEA	
COc1cc(OC)c2ncc(C#N)c(N(C)CC(=O)NC3CC3)c2c1	280952497	JSXUPEKDDHTIDT-UHFFFAOYSA-N	340.383	1.838	30	50	EDEA	
CN(C[C@@]1(O)CCN(Cc2ccccc2)C1)C(=O)c1cc(C#N)c[nH]1	187224501	CSSOOZGUAPMDMW-IBGZPJMESA-N	338.411	1.595	30	50	EDEA	
Cc1ccc2c(C)nc(N=C3NCN(C[C@@H]4CCCO4)CN3)nc2c1	19324503	OHAWIRKFPVGYHM-AWEZNQCLSA-N	340.431	1.823	30	50	EDEA	
C#CCOc1ccc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OC	2815695	RFBHYLYTFDTRBW-ZROIWOOFSA-N	330.365	1.814	30	50	EDEA	
Cc1nc2cncc(N3CCN(/C(O)=N/Cc4ccco4)CC3)n2n1	328635579	NLNSEESDBXXWPD-UHFFFAOYSA-N	341.375	1.262	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2CN/C(O)=N/Cc2ccoc2)cn1	328630756	JSKSBVSFWFEQKI-GJZGRUSLSA-N	335.383	1.629	30	50	EDEA	
C=CCn1cc([C@@H]2CC(=O)Nc3cc4c(cc32)OCC(=O)N4C)cn1	65458122	RFVDRGFGJBJIHS-LBPRGKRZSA-N	338.367	1.898	30	50	EDEA	
CC(C)[C@H]1CCO[C@H]1C(=O)N1CCC(Nc2ccc(C#N)cn2)CC1	370683807	WKOCNYMLXIPZTE-SJLPKXTDSA-N	342.443	2.417	30	50	EDEA	
N#Cc1cnn(-c2ccc(C(=O)N3CC[C@H]4OCC[C@H]4C3)cc2)c1N	373346148	SHXZHMQSCKADQS-XJKSGUPXSA-N	337.383	1.577	30	50	EDEA	
CN(CC(=O)N1CCC[C@@H](C(=O)O)C1)C(=O)c1cccc(CC#N)c1	262274098	YNWFQVZGNWTCKD-OAHLLOKOSA-N	343.383	1.148	30	50	EDEA	
C=CC[C@@]1(CO)CCCN(c2cc(N)nc(N3CCOCC3)n2)C1	91858838	NLQUENGYBDLAHC-QGZVFWFLSA-N	333.436	1.050	30	50	EDEA	
O/C(=N/[C@@H]1CCCN(c2nccnc2O)C1)c1cccc2c1OCO2	328632257	LGHBIEHVOQBLAO-LLVKDONJSA-N	342.355	1.885	30	50	EDEA	
CO[C@H](C)c1nc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cs1	2325863320	DNKZYFUKHGWIGY-SSDOTTSWSA-N	348.413	1.745	30	50	EDEA	
C[C@H](O)c1cn(CC(=O)N2CC=C(c3ccc(C#N)cc3)CC2)nn1	371415016	OFCSTFJQMACEJB-ZDUSSCGKSA-N	337.383	1.519	30	50	EDEA	
CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(Cc2cc(C#N)ccc2F)C1	284763570	WRXAMLBZZGLHBL-RDJZCZTQSA-N	331.391	1.909	30	50	EDEA	
CS(=O)(=O)OCC[C@H]1CN(C(=O)OCc2ccccc2)CCO1	263623380	GYIVISHBHFTIBQ-AWEZNQCLSA-N	343.401	1.390	30	50	EDEA	
COCCn1cnnc1CN(C)C(=O)Nc1ccc(C)c(C#N)c1	299770917	SNRYRTHYGCGUFL-UHFFFAOYSA-N	328.376	1.769	30	50	EDEA	
CCn1ncnc1CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1	1875262300	GQHKHJGJMSCFJK-UHFFFAOYSA-N	339.403	1.097	30	50	EDEA	
COc1ccc(CN[C@@H]2CCCN(c3nccnc3O)C2)cc1C#N	275416181	DISCULSPPBZXGX-OAHLLOKOSA-N	339.399	1.821	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NCCc2nc(C(=O)O)cs2)o1	1506424369	LCTGRABYXQVZEZ-UHFFFAOYSA-N	348.380	1.529	30	50	EDEA	
CN1C[C@@H](N/C(O)=N/CC(C)(C)c2ccc3c(c2)OCCO3)CC1=O	329947633	HDQKRGUSVGDNKQ-ZDUSSCGKSA-N	347.415	1.470	30	50	EDEA	
OC[C@]1(F)CCN(/C(O)=N/CCc2nc3c(s2)CCCC3)C1	328696468	KWELOOZOWYDHRU-HNNXBMFYSA-N	327.425	1.885	30	50	EDEA	
CS(=O)(=O)N1CCN(/C(S)=N\Cc2ccc(F)cc2)CC1	8683741	GQHMBBRQFGNLOP-UHFFFAOYSA-N	331.438	1.189	30	50	EDEA	
O=S1(=O)CC[C@H]2CN(C/C(O)=N/CCc3ccc(F)cc3)C[C@H]21	329189849	QVLKPRZMNHFUJG-DZGCQCFKSA-N	340.420	1.444	30	50	EDEA	
C[C@@H]1CN(/C(O)=N/Cc2noc3c2CCCC3)C[C@@H](C)S1(=O)=O	329612981	ORGAFLFJVAIQOR-GHMZBOCLSA-N	341.433	1.475	30	50	EDEA	
Cc1oc(C#N)cc1C(=O)NC[C@@H]1C[C@H](O)CN1Cc1ccccc1	241634596	PNRCYLOBXDIBRN-HOTGVXAUSA-N	339.395	1.825	30	50	EDEA	
Cc1nsc(N2CCN(Cc3nnc4n3CCCC4)CC2)c1C#N	289455759	LMNOTMWPCWAKPN-UHFFFAOYSA-N	343.460	1.573	30	50	EDEA	
N#CC1(c2ccc(C(=O)N[C@@H]3C[C@@H](O)C34CCOCC4)cc2)CC1	887006318	RHWUZSFLXMXWJU-HZPDHXFCSA-N	326.396	1.902	30	50	EDEA	
C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ccc(N2CCCC2)c(C#N)c1	888092924	OKKSRFMQGIQRIL-WFASDCNBSA-N	326.400	1.555	30	50	EDEA	
Cc1cc(C(=O)NCC#C[C@H]2CCCCO2)n(C2CCOCC2)n1	891107058	PDCSFAXSAGWGLD-MRXNPFEDSA-N	331.416	1.845	30	50	EDEA	
CN(C)[C@H]1C[C@@H](C(=O)NCCCC#N)CN(C(=O)OC(C)(C)C)C1	1775998663	GMULOKGGZNBLBJ-KGLIPLIRSA-N	338.452	1.594	30	50	EDEA	
N#CC1(C(=O)N2C[C@@H]3CC[C@H]2CN(c2ncccn2)C3)CCOCC1	1565509301	JWVKCKPHJOEDHX-CABCVRRESA-N	341.415	1.224	30	50	EDEA	
COC(=O)C1(N(CC(=O)N(CCC#N)CCC#N)C2CC2)CCC1	408522541	BCSWDMQKWYNFEV-UHFFFAOYSA-N	332.404	1.202	30	50	EDEA	
C[C@]1(O)CCCN(c2nc(N3CCC[C@@](C)(O)C3)ccc2C#N)C1	278294529	GJONWLWINVVQDT-MSOLQXFVSA-N	330.432	1.656	30	50	EDEA	
CN1CCN(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	204660700	BWCYAHJZJMLVOS-UHFFFAOYSA-N	345.252	1.765	30	50	EDEA	
Cc1cc(-c2nc(CC(N)=O)nn2-c2ccc(C#N)cc2)nn1C(C)C	1857715463	SMFUGPSHTLFEEU-UHFFFAOYSA-N	349.398	1.920	30	50	EDEA	
Cc1ccncc1N=C(O)N1CCO[C@@H](c2ccnc(N(C)C)n2)C1	328632450	RWCWYYHBXZVDOG-OAHLLOKOSA-N	342.403	1.865	30	50	EDEA	
CC1=C(C(=O)OCCC#N)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1	4491895	FDJWIZXHXCVGGH-CYBMUJFWSA-N	330.300	1.680	30	50	EDEA	
CCOC(=O)N1CCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CC1	102394	TXZHTJLFMQZDEB-UHFFFAOYSA-N	344.411	1.723	30	50	EDEA	
CC1(C)OB(c2cccc(N3C[C@H](C(=O)O)CC3=O)c2)OC1(C)C	170007194	NBWBHBBCLATAMD-LLVKDONJSA-N	331.177	1.423	30	50	EDEA	
CN([C@]1(C#N)CCOC1)S(=O)(=O)c1ccccc1Br	129002829	XLWVIVDDBPNVPF-LBPRGKRZSA-N	345.218	1.752	30	50	EDEA	
C=CCn1c(-c2cccs2)cn2cc(C(=O)NCCO)nc2c1=O	72412070	XOKUUSRWBBFKIF-UHFFFAOYSA-N	344.396	1.133	30	50	EDEA	
CNc1cc(N2CCC[C@H]2CNC(=O)C#Cc2ccccc2)ncn1	176476229	XKYOTVXAZFZBTN-INIZCTEOSA-N	335.411	1.655	30	50	EDEA	
CC1(C)[C@H](O)C[C@@H]1CC(=O)N1CCN(c2ccc(C#N)cn2)CC1	1875292656	OPPGVVJVOMDYKB-HUUCEWRRSA-N	328.416	1.399	30	50	EDEA	
COC(=O)c1cc(C#N)c(N2C[C@H](C(C)C)[C@@H](NC(C)=O)C2)nc1C	1565513231	XFSGXJXKNCCENT-CVEARBPZSA-N	344.415	1.645	30	50	EDEA	
C/C(=C\c1cccc(OCC(=O)O)c1)c1nc(C)c(C#N)c(=O)[nH]1	193613726	ODKGJPLMWNOUGX-UXBLZVDNSA-N	325.324	1.974	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC3(CCN(C4COC4)CC3)C2)N=N1	2325886847	LLPHJMSBKJMQCZ-UHFFFAOYSA-N	330.432	1.665	30	50	EDEA	
CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1	4487072	DPNJTSIVWBBDEK-CYBMUJFWSA-N	326.352	1.971	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)CCn2cccn2)cn1	328655357	YFVTYZHISCEZRT-GJZGRUSLSA-N	334.399	1.576	30	50	EDEA	
C[C@H](CN(C)Cc1ccc(C#CC(C)(C)O)cc1)N1CCOCC1	952965549	ANOYLLVPAZRLOT-QGZVFWFLSA-N	330.472	1.962	30	50	EDEA	
CCOC(=O)c1c([C@H](C#N)C(N)=O)c2ccccc2n(CC)c1=O	169566519	CNEOSLBTXVKDQQ-NSHDSACASA-N	327.340	1.291	30	50	EDEA	
N#Cc1ccc(OCCN2CCS(=O)(=O)[C@@H]3CCCC[C@H]32)cc1	230121950	SVJUWVDQIMYWEB-IAGOWNOFSA-N	334.441	1.979	30	50	EDEA	
CN1CC(=O)OB(c2cc3ccccc3c3ccccc23)OC(=O)C1	170177063	RBVTWBFBGYNXBV-UHFFFAOYSA-N	333.152	1.720	30	50	EDEA	
CCN(CC)Cc1cnc2c(C(=O)N3CCC[C@@H](C#N)C3)cnn2c1	67805079	CYDKNPGECGVCIX-AWEZNQCLSA-N	340.431	1.947	30	50	EDEA	
C=CCO[C@H](C)C(=O)NC[C@@H]1CCC[C@H]1NC(=O)[C@@H](C)OCC=C	252674300	SAIYXLOCOCTBRZ-LVQVYYBASA-N	338.448	1.570	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(Cl)cc1	18038270	ZURLNRFTIBCXEX-AWEZNQCLSA-N	338.791	1.206	30	50	EDEA	
COc1ccc(NC(=O)NC[C@H](O)CN2CCCCCC2)cc1C#N	299801416	YKZDDLLGZYZSAZ-INIZCTEOSA-N	346.431	1.925	30	50	EDEA	
C[C@@H]1CC[C@@H](CS(=O)(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1	1875298096	ODYPIUUUDWANAK-HUUCEWRRSA-N	348.472	1.841	30	50	EDEA	
Cc1cc(C(=O)N[C@@H]2CCN(C(=O)[C@H](C)C#N)C[C@@H]2O)ccc1Cl	1875344344	CRDIHTYVCHNDOJ-DFBGVHRSSA-N	349.818	1.500	30	50	EDEA	
CCOc1ncccc1N=C(O)N1CCOC[C@H]1c1nnc(C)o1	328637979	WEUWMBRCKSFONR-LBPRGKRZSA-N	333.348	1.791	30	50	EDEA	
CC[C@H](C)n1nc(N/C(O)=N/[C@]2(C)CCS(=O)(=O)C2)cc1C	330693561	SHOLYTBKWDPUFE-IINYFYTJSA-N	328.438	2.066	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCc3c(C(=O)O)cnc(O)c3C2)N=N1	2325900630	CKIMHDRMASEUTD-UHFFFAOYSA-N	342.355	1.726	30	50	EDEA	
N#Cc1c(NC(=O)C(=O)NC[C@@H]2CCCO2)sc2c1CCCC2	4866419	DNSSDTCIIZEHPW-JTQLQIEISA-N	333.413	1.732	30	50	EDEA	
N#Cc1ccc(NCC(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)nc1	348242744	KXZFZLDIIXUQFS-JKSUJKDBSA-N	340.358	1.839	30	50	EDEA	
CN(C)c1ccnc(N=C(O)N2CCC(N3CCCCC3=O)CC2)n1	328588500	QZTJGSQKTGJSSM-UHFFFAOYSA-N	346.435	1.565	30	50	EDEA	
CN1CCN(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)CC1=O	172598851	XBKPNDQYYWJVBN-UHFFFAOYSA-N	339.317	1.541	30	50	EDEA	
N#C[C@@H]1CSCCN1C(=O)CCc1nc(-c2cccnc2)no1	377180069	XPXDIGVMIDRUNA-GFCCVEGCSA-N	329.385	1.532	30	50	EDEA	
Cc1cccc(N2N=C(C(=O)N3CCN(C)[C@@H](C#N)C3)CCC2=O)c1	372173371	QAAJPLINHZNSAL-HNNXBMFYSA-N	339.399	1.144	30	50	EDEA	
N#Cc1ccc(CS(=O)(=O)NC(=O)CC[C@H]2CCCCO2)cc1	170625352	QIBFJJKBKHWGFJ-OAHLLOKOSA-N	336.413	1.854	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2CCc3nnc(C4CC4)n3C2)N=N1	2325891542	NMMROJXSKWBQKI-ZDUSSCGKSA-N	326.404	1.800	30	50	EDEA	
COc1cccc(N2CCN(/C(N)=N/c3nc(C)cc(C)n3)CC2)c1	54253631	YVRODQRAHGBHPI-UHFFFAOYSA-N	340.431	1.870	30	50	EDEA	
C=CCNC(=O)[C@H](C#N)C(=O)[C@@H]1COc2ccc(Br)cc21	136623024	JGGHKGGYQADKAE-VXGBXAGGSA-N	349.184	1.936	30	50	EDEA	
C[C@@H](/N=C(/O)N1CCC(CC(=O)N(C)C)CC1)C1=CCN(C)CC1	329280773	DSRUOYUBMRPODN-CQSZACIVSA-N	336.480	1.741	30	50	EDEA	
N#C[C@H]1CN(Cc2ccccc2N2CCOCC2)CCN1C1CC1	371327468	NRRNRBCQMGCWSM-SFHVURJKSA-N	326.444	1.695	30	50	EDEA	
Cc1ccc(CN2CCC(C/N=C(/N)N3CCOCC3)CC2)cc1	170653853	KPLIXSTXAXXFPH-UHFFFAOYSA-N	330.476	1.854	30	50	EDEA	
C#C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)[C@H]1CCOC1	170616413	RMNWZQXHXNXFNC-GXFFZTMASA-N	344.230	1.766	30	50	EDEA	
C[C@H](/N=C(/O)CN1CCO[C@H](c2nncn2C)C1)c1ccccc1	328632546	LJZHLNTWBYEYMG-ZFWWWQNUSA-N	329.404	1.906	30	50	EDEA	
C#CCCC1(CCC(=O)NCCNc2cnnc(O)c2Cl)N=N1	2325894626	DLLBADVMEXWEFA-UHFFFAOYSA-N	336.783	1.719	30	50	EDEA	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC(=O)O)cc1OC	34872	YTDVGLMSBSDBCC-OAHLLOKOSA-N	349.339	1.463	30	50	EDEA	
CCNS(=O)(=O)c1cc(C)cc(B2OC(C)(C)C(C)(C)O2)c1	170005382	WNIQIRGAGRLNOD-UHFFFAOYSA-N	325.239	1.592	30	50	EDEA	
C[C@H](C[S@@](C)=O)N(C)[C@H]1CCCN(c2ccc(C#N)cc2)C1=O	248737610	LIXAOUYXVNXJJA-PPWXJAPKSA-N	333.457	1.752	30	50	EDEA	
CC/N=C(/NC[C@@H]1C[C@H]2CC[C@H]1O2)N[C@@H]1CCCN(CCOC)C1	252512289	OWKUGYPODRNDIQ-YLFCFFPRSA-N	338.496	1.220	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/C[C@H]2Cc3ccccc32)CCO1	328643816	YYNAIGPYAQVCJD-HIFRSBDPSA-N	327.388	1.442	30	50	EDEA	
N#Cc1ccc(N2CC[C@@H](C(=O)NCCc3cnccn3)C2)c(F)c1	367327079	ONNQOGBGAIMQIT-CQSZACIVSA-N	339.374	1.673	30	50	EDEA	
COc1cc(C(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)cc(C)n1	367837896	WYAGTBCXTHUVFT-HNNXBMFYSA-N	338.367	1.959	30	50	EDEA	
N#C[C@H]1CN(C(=O)NCc2cccnc2)C[C@]12C(=O)Nc1ccccc12	378259105	BOQCJNOOZATVMQ-LIRRHRJNSA-N	347.378	1.637	30	50	EDEA	
C=CC[C@@H](NS(=O)(=O)c1cc(Cl)c2c(c1)C[C@H](C)O2)C(=O)O	274906484	JLQDXGVCCBPBNY-QPUJVOFHSA-N	345.804	1.971	30	50	EDEA	
N#Cc1cccc(CS(=O)(=O)NC[C@@H]2CCc3nccn3C2)c1	275298504	MPVMSJHTNDBREO-HNNXBMFYSA-N	330.413	1.437	30	50	EDEA	
CCn1cnnc1[C@H]1CN(C(O)=Nc2cccnc2OC)CCO1	328622825	IRWCUNPTVPWPCU-GFCCVEGCSA-N	332.364	1.321	30	50	EDEA	
N#Cc1ccc(NCC(=O)N2CCN(c3ccc(F)cn3)CC2)cc1	342339252	HSBNFZDEHDZELK-UHFFFAOYSA-N	339.374	1.853	30	50	EDEA	
CCN(C[C@H](C)C#N)S(=O)(=O)NCC1CC(C(F)(F)F)C1	2325782848	KGDYHYBPLSLWDF-KPPDAEKUSA-N	327.372	1.891	30	50	EDEA	
CN1CC[C@@H]2OCCN(C(=O)C/N=C(/O)c3cccc(F)c3)[C@H]2C1	329037576	RRUVODHLKTZLCO-GJZGRUSLSA-N	335.379	1.062	30	50	EDEA	
C[C@]1(c2cccc(NC(=O)c3cscc3C#N)c2)NC(=O)NC1=O	432399922	IKKBBCNFHZARTB-MRXNPFEDSA-N	340.364	1.927	30	50	EDEA	
OC[C@@H]1c2ccccc2CCN1/C(O)=N/[C@@H]1CCc2c[nH]nc2C1	330009717	GJPLVXOQGXVFBU-RHSMWYFYSA-N	326.400	1.773	30	50	EDEA	
CS(=O)(=O)NC[C@@H]1CCC[C@H]1/N=C(/O)c1c(F)ccc(O)c1F	330902265	XJRNYHNHRDCBSW-WCBMZHEXSA-N	348.371	1.693	30	50	EDEA	
C=CCOCCCNS(=O)(=O)c1ccc2c(c1)O[C@@H](C)C(=O)N2	16647948	CUHBWXKXZYDQJZ-NSHDSACASA-N	340.401	1.277	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N2CCc3nc(C4CCOCC4)nn3CC2)c1	2356169117	LHAWSPVQSGQOJH-UHFFFAOYSA-N	340.387	1.070	30	50	EDEA	
N#Cc1cc2c(nc1SCC(=O)N1CCNC1=O)CCCCC2	1430545	KVPDNDVNOCMOKS-UHFFFAOYSA-N	330.413	1.866	30	50	EDEA	
C=CCN1CC[C@@H](Nc2cccc(C(=O)N3CCC[C@H](O)C3)c2)C1=O	253419691	GFKNYTXECXNKNW-DLBZAZTESA-N	343.427	1.482	30	50	EDEA	
Cc1nnc([C@H]2COCCN2C(O)=Nc2cnc3c(c2)CCC3)o1	328633990	SZNLUAICKUILNS-CQSZACIVSA-N	329.360	1.881	30	50	EDEA	
C[C@H]1CN(Cc2ccccc2)CC2(CCN(C(=O)[C@H]3CO3)CC2)O1	1875373244	WRUPAOUXDKJIOC-DOTOQJQBSA-N	330.428	1.667	30	50	EDEA	
Cc1noc(C[C@]2(O)CCCN(Cc3ccc(C#N)cc3F)C2)n1	888076173	DHVSXVFOMLMDJF-QGZVFWFLSA-N	330.363	1.958	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2ccc(C#N)cn2)cn1	328626629	FHKIQRKAYZNDGI-GJZGRUSLSA-N	342.378	1.029	30	50	EDEA	
N#Cc1ccc(C(=O)NC2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)[nH]1	343123539	UWYHVNJUWLSFNN-UHFFFAOYSA-N	345.790	1.902	30	50	EDEA	
C=CCCC(=O)NC[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ccc2nnnn2n1	1111264863	GYOKSDHLPBJJJU-BTTYYORXSA-N	341.419	1.349	30	50	EDEA	
CN(C)CC#CCNC(=O)Nc1cccn(Cc2ccccc2)c1=O	864060953	QYGBANUXAOEGAJ-UHFFFAOYSA-N	338.411	1.583	30	50	EDEA	
CC(=O)N1CCO[C@@H]2CCN(C(=O)c3ccc(F)c(C#N)c3)C[C@@H]21	886034898	CPODNHQAJUEHPL-JKSUJKDBSA-N	331.347	1.159	30	50	EDEA	
CC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	169745880	VRZVSHHLWMAHAZ-UHFFFAOYSA-N	330.237	1.654	30	50	EDEA	in-vitro
C#Cc1cccc(NC(=O)CN(C)c2ncnc3nc(N)ccc23)c1	170604226	ZOZGKRLYXJUFDO-UHFFFAOYSA-N	332.367	1.663	30	50	EDEA	
CN(CCS(=O)(=O)OCC(F)(F)F)c1ccc(C=O)cc1	1746305	UHCCCXFGUMUDPQ-UHFFFAOYSA-N	325.308	1.844	30	50	EDEA	
O/C(=N/[C@H]1CCCN(c2nccnc2O)C1)c1cnc2ccccn12	328642573	RCWMBTGYWDLCJH-LBPRGKRZSA-N	338.371	1.804	30	50	EDEA	
C#CCCC1(CCNC(=O)CNC(=O)c2cc3ccccc3[nH]2)N=N1	2325887154	WMKVVGBNDJOGHF-UHFFFAOYSA-N	337.383	1.980	30	50	EDEA	
C=CCNC(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1	67947380	NWSLZBRPJZMCQD-UHFFFAOYSA-N	340.427	1.908	30	50	EDEA	
CCc1nccn1CCNC(=O)c1cccc(C#CC(C)(C)O)c1	952976319	RDQQLXCQYPDTAQ-UHFFFAOYSA-N	325.412	1.998	30	50	EDEA	
C=CCN(Cc1nnn(C(C)(C)C)n1)S(=O)(=O)c1cccs1	655662870	MYTDVTVGKNHNFR-UHFFFAOYSA-N	341.462	1.867	30	50	EDEA	
C=C(C)Cn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(C)c(=O)n2C	12517992	CAKOUKIZSRVILY-UHFFFAOYSA-N	342.403	1.121	30	50	EDEA	
CN(CC(=O)Nc1ccccc1)Cc1cc(O)n2ncc(C#N)c2n1	2325873341	DMNVTOYBLYGZGZ-UHFFFAOYSA-N	336.355	1.377	30	50	EDEA	
C=CCn1c(SCC(N)=O)nnc1[C@@H](C)NC(=O)c1ccccc1	8784254	JTXKNDJYZOLAPM-LLVKDONJSA-N	345.428	1.533	30	50	EDEA	
C[C@H](C(=O)OCc1cccc(C#N)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	249692367	MKCYUVHBOYVYCB-DAXOMENPSA-N	338.363	1.941	30	50	EDEA	
CCN(CC(=O)O)C1CC(/N=C(/O)[C@H](C)OC[C@H]2CCCO2)C1	328633836	MIIMCSMZRDHVJS-GFJIZPEISA-N	328.409	1.465	30	50	EDEA	
CC1(C)CN(/C(O)=N/C[C@H]2CCCS(=O)(=O)C2)CC(C)(C)O1	329485202	QRNFECQYAGZEJX-GFCCVEGCSA-N	332.466	1.615	30	50	EDEA	
Cc1cc(C#N)ccc1C(=O)N[C@H]1CCN(C2CCOCC2)C1=O	127352873	USCPAIWTIKDTBF-INIZCTEOSA-N	327.384	1.376	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCCN(c2cc(C)nn2C)C1	253421202	RPTSQFWHRRRFSE-ZMSDIMECSA-N	332.448	1.795	30	50	EDEA	
C=CCNC[C@@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O	71278977	FSZFORRVJOPWMT-SFHVURJKSA-N	334.416	1.333	30	50	EDEA	
Cc1c(Cl)cnc(N2CCC[C@@](O)(Cn3ccnn3)C2)c1C#N	284426069	FEZFHDLMBSPNBO-HNNXBMFYSA-N	332.795	1.538	30	50	EDEA	
Cc1[nH]c(CN2CCn3nc(CNc4cnccn4)cc3C2)cc1C#N	426470686	POJAGSMSAXKZPI-UHFFFAOYSA-N	348.414	1.809	30	50	EDEA	
C#CC[C@H](CO)NC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1	408517692	MUARDBYJCYOVFC-CQSZACIVSA-N	327.384	1.287	30	50	EDEA	
CCNC(=O)C[C@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O	5952554	YDFRUZMFESWXDQ-UAFUKKPGSA-N	330.413	1.799	30	50	EDEA	
Cc1nc2cncc(N3CCN(Cc4cccc(C#N)c4)CC3)n2n1	328621102	AFYVCCBBXHLWSY-UHFFFAOYSA-N	333.399	1.627	30	50	EDEA	
N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(C3CC3)nn2)CC1	333167052	JMHVCNBSGQWTBT-UHFFFAOYSA-N	349.398	1.975	30	50	EDEA	
CO[C@H]1C[C@@H](CNc2nccnc2C#N)N(c2cc(C)ncn2)C1	952849488	CZCZMLHZMALRIJ-STQMWFEESA-N	325.376	1.153	30	50	EDEA	
CC(C)c1ocnc1C(=O)NS(=O)(=O)Cc1ccc(C#N)cc1	170625354	FQIBEUFSOCNEJS-UHFFFAOYSA-N	333.369	1.929	30	50	EDEA	
CCN(C)[C@H]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1	170616438	PTRHDDBKYRSXEL-LBPRGKRZSA-N	327.837	1.926	30	50	EDEA	
CC1(C)NC(=O)CC[C@@H]1NS(=O)(=O)c1ccc(C#N)c(F)c1	489884853	KHMVGVKOZYGRHE-LBPRGKRZSA-N	325.365	1.033	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H]2CCC[C@@H](N=c3cncc[nH]3)C2)N=N1	2325891535	NDFBCLMEXSRASJ-HUUCEWRRSA-N	340.431	1.951	30	50	EDEA	
CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(O)c([N+](=O)[O-])c1	170006535	MBFCFRKZAKLYBY-UHFFFAOYSA-N	337.137	1.776	30	50	EDEA	
C[C@H](/N=C(/O)CN1CCO[C@H](c2nncn2C)C1)c1cccs1	328638114	OXCJIXSWPUNRGJ-RYUDHWBXSA-N	335.433	1.968	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](c3nc[nH]n3)C2)o1	1506422650	AQRJZCLFNLZFAA-GFCCVEGCSA-N	328.372	1.540	30	50	EDEA	
N#Cc1ccc(O[C@H]2CCN(C(=O)COc3ccccc3C#N)C2)nc1	368320542	CUBHDQFHASKEKO-INIZCTEOSA-N	348.362	1.884	30	50	EDEA	
N#CC1(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)CCSCC1	162313294	HVGMBQUBEZOXOR-HNNXBMFYSA-N	343.452	1.941	30	50	EDEA	
COCCN1C(=O)N[C@@H]2CN(c3ncc(Cl)c(C)c3C#N)CC[C@@H]21	299743526	NZKCYHGHBVVIDS-KGLIPLIRSA-N	349.822	1.534	30	50	EDEA	
O=[n+]1c(/C=N/N=C/c2ccc(O)c(O)c2)cn(O)c2ccccc21	368131124	GUGUZXWCFHZIRZ-GIJQJNRQSA-O	325.304	1.657	30	50	EDEA	
N#Cc1ncccc1-c1cccc(C(=O)N2CCC[C@@H](C(N)=O)C2)c1	299771453	XKNCZEZNFJGKDO-OAHLLOKOSA-N	334.379	1.958	30	50	EDEA	
Cn1cc([C@H]2OCC[C@@H]2NC(=O)c2ncc(C#N)cc2Cl)cn1	886040576	ZPYYOVPSDGJYKN-GXTWGEPZSA-N	331.763	1.600	30	50	EDEA	
N#Cc1cccc(/C=C/C(=O)NS(=O)(=O)CC2CCOCC2)c1	170646121	IUDPQQNJEMLXMA-SNAWJCMRSA-N	334.397	1.444	30	50	EDEA	
CC(C)(O)c1cn(CC2CCN(c3ccc(C#N)cn3)CC2)nn1	19336649	DALWNKMGIDFULW-UHFFFAOYSA-N	326.404	1.689	30	50	EDEA	
C/N=C(/O)c1cccc(CC/N=C(/O)N2CC(=O)N(C)[C@H](C)C2)c1	330402039	FTYDDZMUBMJEPT-GFCCVEGCSA-N	332.404	1.240	30	50	EDEA	
Cc1nc(CN2CCC[C@@H](NC(=O)c3cccc(C#N)c3)C2)no1	370974396	TZOORRUYINPXHL-OAHLLOKOSA-N	325.372	1.644	30	50	EDEA	
N#CC1(c2nc(CC(=O)Nc3ccc(F)cc3)no2)CCNCC1	2325853463	QFRXVYFIHYACHX-UHFFFAOYSA-N	329.335	1.535	30	50	EDEA	
C#CCCC1(CCC(=O)NCCn2cc([C@@H]3CCOC3)cn2)N=N1	2325886337	NSAVUPWWJWBSLC-CQSZACIVSA-N	329.404	1.859	30	50	EDEA	
CO[C@@H](C)[C@H](C)NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	276029516	DSFOWAULLPRMCB-GJZGRUSLSA-N	330.432	1.809	30	50	EDEA	
C=CCOc1ccccc1CN(CC)C(=O)Cn1ccc(=O)[nH]c1=O	55108937	JGSGULADOVXRNN-UHFFFAOYSA-N	343.383	1.150	30	50	EDEA	
Cc1cc(=NC[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)c(C#N)c(C)[nH]1	328629597	IKCLUDIUPVWZCR-HOTGVXAUSA-N	342.422	1.750	30	50	EDEA	
C[C@H](/N=C(/O)N1CCC[C@@H](n2cncn2)C1)c1nnc2ccccn12	329693870	FJBYVKCLMKMNLX-QWHCGFSZSA-N	340.391	1.633	30	50	EDEA	
C#CCOc1ccc(C(=O)N2CCc3[nH]nc(C(=O)OC)c3C2)cc1	408520421	DEFMVMVOOIIYKC-UHFFFAOYSA-N	339.351	1.407	30	50	EDEA	
C=CCN(C(=O)c1cnc(NC(C)C)nc1)[C@@H]1CCS(=O)(=O)C1	1506425893	FGMUQAHNXCUDSP-CYBMUJFWSA-N	338.433	1.112	30	50	EDEA	
COC(=O)c1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-]	1857784356	MUANNTHHFWVSNN-UHFFFAOYSA-N	325.101	1.820	30	50	EDEA	
COCc1csc(N/C(O)=N/[C@H]2CCCN(S(C)(=O)=O)C2)n1	331224782	AALNJCZLELSNAO-VIFPVBQESA-N	348.450	1.039	30	50	EDEA	
COC(=O)c1n[nH]cc1-c1cc(-c2c(C)n[nH]c2C)nc(N)c1C#N	71775919	FOXOZUGYCIKKRE-UHFFFAOYSA-N	337.343	1.719	30	50	EDEA	
N#Cc1ccsc1N1CC[C@@H](N2CCC3(CCOC3=O)CC2)C1=O	370228653	YBLJCJVDGCDUJD-CYBMUJFWSA-N	345.424	1.754	30	50	EDEA	
CC(C)(C#N)CC(=O)N1C[C@@H]2CC[C@H](C1)N2C(=O)Cc1cc[nH]n1	1875345319	WBOYMFJIHPVMOG-OKILXGFUSA-N	329.404	1.094	30	50	EDEA	
COc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2nccn2C)cc1C#N	886085281	JNZDHZQKHIUDAR-RHSMWYFYSA-N	339.399	1.410	30	50	EDEA	
OC[C@@H](O)[C@@H]1Oc2nc3ccccc3nc2/C1=N/Nc1ccccc1	19879281	OJWULAGRWCCWTE-BORPVYOGSA-N	336.351	1.560	30	50	EDEA	
C#Cc1cnc(N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)nc1	827311198	WXLTUVAIYMOSMJ-UHFFFAOYSA-N	349.438	1.835	30	50	EDEA	
N#Cc1ccc(C(=O)N2C[C@@H](O)[C@H](Cc3ccccn3)C2)c(F)c1	2100480698	QQDMHRCJTSXFMQ-CXAGYDPISA-N	325.343	1.768	30	50	EDEA	
C#CCCC1(CCNC(=O)c2c(C)nn(C)c2-n2cccn2)N=N1	2325887435	RESJLLVRPYHIIH-UHFFFAOYSA-N	325.376	1.610	30	50	EDEA	
CCS(=O)(=O)C[C@@H](C)/N=C(/O)N1CCC(c2cnc[nH]2)CC1	328588680	VHTAATKPXZLZAE-LLVKDONJSA-N	328.438	1.326	30	50	EDEA	
CN1CCN(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)CC1	219223383	KHSADNDVAGILDI-IAGOWNOFSA-N	344.415	1.052	30	50	EDEA	
Cc1[nH]nc(O)c1CC(=O)NC1CCN(c2ncccc2C#N)CC1	534675428	MNDCBZYEMDFASI-UHFFFAOYSA-N	340.387	1.018	30	50	EDEA	
CC(C)(O)c1cn([C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)nn1	881338683	JMVQFMQZPKRNFU-CQSZACIVSA-N	325.372	1.745	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(c2ccc(Cl)cc2C#N)C1	886065774	TUVMGBUHMNQSPN-MRXNPFEDSA-N	331.807	1.914	30	50	EDEA	
CO[C@@H]1C[C@@H](COc2cccnc2)N(C(=O)c2ccc(C#N)cn2)C1	1775957015	AAXCNNBFIAHVNB-GOEBONIOSA-N	338.367	1.657	30	50	EDEA	
COc1cccc(C(=O)NCC(=O)N2CCCC(C)(C)[C@@H]2C#N)c1	277406686	BUHFLDMETBVTHV-HNNXBMFYSA-N	329.400	1.966	30	50	EDEA	
Cc1c([C@H]2[C@H](CNc3nccnc3C#N)CC(=O)N2C)cnn1C	328609402	DFGCFJPBQMQDGZ-XHDPSFHLSA-N	325.376	1.022	30	50	EDEA	
CCCN(CC#Cc1ccccc1)C(=O)Cn1cc(C)c(=O)[nH]c1=O	55414897	CAGSGBAVZOJVIV-UHFFFAOYSA-N	339.395	1.135	30	50	EDEA	
CC(C)(C)n1ncnc1C/N=C(/O)N1CCN(CC(F)(F)F)CC1	330411129	YWLUPYBWPNCYPW-UHFFFAOYSA-N	348.373	1.627	30	50	EDEA	
C#CCN(C(=O)c1ccoc1Br)[C@@H]1CCS(=O)(=O)C1	232465103	GVFOXRMKEYMIAY-SECBINFHSA-N	346.202	1.305	30	50	EDEA	
COc1cnc(N=C(O)N2CCCN(c3cccnn3)CC2)s1	329250983	UQXAMOXNUNHCHY-UHFFFAOYSA-N	334.405	1.700	30	50	EDEA	
N#Cc1cccc(NC(=O)N2CCN(CC3CC3)[C@H](CCO)C2)c1	95520327	CWMAVERDCDGRDN-QGZVFWFLSA-N	328.416	1.869	30	50	EDEA	
C=C[C@@](C)(O)C(=O)N1CC(C)(c2nnc(-c3ccccc3F)o2)C1	952891598	GYBWEYASUQZAQD-QGZVFWFLSA-N	331.347	1.913	30	50	EDEA	
CN(Cc1ccc(C#N)cc1F)[C@H]1COC[C@H]1Oc1cnn(C)c1	886079678	RQNOSCDYIVFYQW-DLBZAZTESA-N	330.363	1.709	30	50	EDEA	
CNCCN1C(=O)CC[C@@H]2CN(Cc3ccc(C#N)cc3)CC[C@@H]21	1565531385	SNVKMRZFWQIALE-MSOLQXFVSA-N	326.444	1.591	30	50	EDEA	
C#CCOc1ccc(CN[C@@H]2CCCC[C@H]2NS(C)(=O)=O)cc1	170606878	CHLIDMZUPQRNOV-IAGOWNOFSA-N	336.457	1.649	30	50	EDEA	
C#CCCC1(CCC(=O)NCC23CC(C(=O)OCC)(CO2)C3)N=N1	2325892949	VOQWECHQZSDZNM-UHFFFAOYSA-N	333.388	1.571	30	50	EDEA	
C#CC[C@@H]1NC(=O)N(C[C@@H](O)COc2ccc(C(C)(C)C)cc2)C1=O	225437623	CECSTOWFJBUUTO-ZBFHGGJFSA-N	344.411	1.668	30	50	EDEA	
CN(C)[C@]1(CNC(=O)c2ccc(C#CC(C)(C)O)o2)CCSC1	65381673	ICEVZYXNJSYHPL-KRWDZBQOSA-N	336.457	1.569	30	50	EDEA	
CCS(=O)(=O)c1ccc(C/N=C(/O)N2C[C@@H]3CC[C@H](C2)O3)s1	328589043	ZJHJQHUVYIXHKO-PHIMTYICSA-N	344.458	1.819	30	50	EDEA	
C#CCCC1(CCC(=O)NCCS(=O)(=O)c2cccs2)N=N1	1875368988	LKUQRAODFJXNMV-UHFFFAOYSA-N	339.442	1.994	30	50	EDEA	
Cc1nc(C(=O)NC2(C#N)CC2)nc(N2CC[C@@H](N(C)C)C2)c1C	1875373056	SUJDKTLYGLDYHW-CYBMUJFWSA-N	328.420	1.020	30	50	EDEA	
COc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)O)S2)cc1OC	8048439	WUCUGRIUQCWWMK-BXRZMRDGSA-N	337.357	1.100	30	50	EDEA	
N#C[C@@H]1[C@H](c2cccs2)[C@@H](C(N)=O)C(=O)N[C@]1(O)c1ccccc1	15017029	VVZPAAXEADGOSS-CVGURMSBSA-N	341.392	1.048	30	50	EDEA	
CC(C)CN(CC(=O)O)S(=O)(=O)c1cc(C#N)ccc1Cl	160693997	URWJOTHXPRKUBS-UHFFFAOYSA-N	330.793	1.943	30	50	EDEA	
N#CC1(c2ccccc2)CCN(C(=O)CC[C@H]2NC(=O)NC2=O)CC1	91754690	JDEJCGYRHSNBKR-CQSZACIVSA-N	340.383	1.059	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-]	252428571	NBPCIVDKMLSMAG-QDTLHOOOSA-N	337.335	1.982	30	50	EDEA	
C=C1C/C(=C\C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@H]23	64585956	FCEVNJIUIMLVML-DVZMFYIRSA-N	333.384	1.113	30	50	EDEA	biogenic
CC#CC(=O)NCC(=O)Nc1ccc(I)cc1	408516443	DOJRFUVJBLMDRD-UHFFFAOYSA-N	342.136	1.369	30	50	EDEA	
C=CCOc1ccc(CN2C[C@@H]3CNC[C@@]3(CO)C2)cc1CC=C	1772701876	ATDJHSABARZUTF-ICSRJNTNSA-N	328.456	1.994	30	50	EDEA	
CC1(C)OB(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])OC1(C)C	170004591	RIPQAPWOYWMYDO-UHFFFAOYSA-N	327.167	1.298	30	50	EDEA	
Cc1noc(C)c1C(C)(C)/N=C(/O)c1cn(CC(=O)N(C)C)nn1	330677839	VUTKARXMKZUHNN-UHFFFAOYSA-N	334.380	1.211	30	50	EDEA	
COc1ccccc1S(=O)(=O)C[C@@H](O)COc1ccc(C#N)cc1	1399252	DBRBTNYFELUUKN-AWEZNQCLSA-N	347.392	1.780	30	50	EDEA	
Cn1cnnc1[C@H]1CN(/C(O)=N/C2Cc3ccccc3C2)CCO1	328630093	PNOZHBMFIASNSF-OAHLLOKOSA-N	327.388	1.270	30	50	EDEA	
CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3ccnc(C#N)c3)CC2)O1	1775957780	NCWGRACXJWHVPR-DLBZAZTESA-N	328.416	1.805	30	50	EDEA	
CCOC(=O)/C(C#N)=N/Nc1cc(OC)c(NC(C)=O)cc1OC	431455	LIRORFKJVINGRT-XDHOZWIPSA-N	334.332	1.517	30	50	EDEA	
CS(=O)(=O)Nc1cccc(-c2noc(-c3cc(C#N)c[nH]3)n2)c1	328593725	BATYURVFEFJVEF-UHFFFAOYSA-N	329.341	1.975	30	50	EDEA	
N#Cc1ccc(CN2CCC[C@@](O)(Cc3nc(C4CC4)no3)C2)o1	818187311	FZMKQMIZWMLPIB-QGZVFWFLSA-N	328.372	1.981	30	50	EDEA	
N#CCCn1c(=O)c(C(=O)NCc2ccccn2)c(O)c2ccccc21	170624773	LWQPVVKLVPTUJF-UHFFFAOYSA-N	348.362	1.946	30	50	EDEA	
C=CCN(C(=O)c1cc(CC(C)C)nn1C)[C@@H]1CCS(=O)(=O)C1	65376311	GLBZHHDVUGPEBQ-CQSZACIVSA-N	339.461	1.434	30	50	EDEA	
Cc1nsc(N2CCC[C@H](CNC(=O)[C@H]3CCCN3)C2)c1C#N	333572170	SBQUUPGSSUOARL-TZMCWYRMSA-N	333.461	1.408	30	50	EDEA	
CC(C)n1cc([C@@]2(O)CCCN(C(=O)C3(C#N)CCCC3)C2)nn1	375721985	HREPQCPTFUZQBH-QGZVFWFLSA-N	331.420	1.753	30	50	EDEA	
N#Cc1ccc(CN2C[C@H](F)C[C@H]2C(N)=O)c(Br)c1	285006659	YLIOXKCBCQTCEL-PWSUYJOCSA-N	326.169	1.718	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2nn[nH]c2-c2ccnn2C)N=N1	1875369083	YTSCPXLOZBVECC-UHFFFAOYSA-N	326.364	1.177	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)N=N1	1875381302	QBYQAGJOVQHEIW-BFHYXJOUSA-N	342.399	1.408	30	50	EDEA	
C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1	13151422	XDKZCQFBNPJGKD-UHFFFAOYSA-N	339.399	1.654	30	50	EDEA	
C=CCOc1ccccc1CNC(=O)N1CC[C@@H]2OCCN(C)[C@H]2C1	332472856	UBCNFNMSOLEDIO-WMZOPIPTSA-N	345.443	1.866	30	50	EDEA	
CC1(NC(=O)CNC(=O)c2ccc(C#N)cc2)Cc2ccccc2C1	155569539	LRJKMZAMYUUJHM-UHFFFAOYSA-N	333.391	1.962	30	50	EDEA	
N#CCC1(CS(=O)(=O)N2CCC[C@](O)(c3ccccc3)C2)CC1	859303773	YRHHNVCTVQKBGV-QGZVFWFLSA-N	334.441	1.994	30	50	EDEA	
Cc1ccc(C2CC(=O)C(=CNCCN3CCNCC3)C(=O)C2)cc1	100027630	SZWZTRVBYFUXEB-UHFFFAOYSA-N	341.455	1.389	30	50	EDEA	
Cc1nn(C)c(C)c1/C(O)=N/C1CC(N(CC(=O)O)CC2CC2)C1	328627463	GFSLWLGXQZNNRJ-UHFFFAOYSA-N	334.420	1.669	30	50	EDEA	
CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1C(=O)COc1ccccc1C#N	287008679	TZSRMKRPPLWBRU-XYJFISCASA-N	344.411	1.980	30	50	EDEA	
C[C@](C#N)(NC(=O)CN1CCNC(=O)[C@H]1c1cccs1)C1CC1	245344144	XUTZFJGGEOVDBI-GDBMZVCRSA-N	332.429	1.029	30	50	EDEA	
Cn1ccc(N2CCC[C@@H](O/N=C/C(=O)Nc3ccccc3)C2=O)n1	170642542	WNGWSVNRIHFWIM-CRRKTRLDSA-N	341.371	1.557	30	50	EDEA	
C#CCCC1(CCC(=O)N2C[C@@H](C(=O)OC)[C@H]([C@@H]3CCOC3)C2)N=N1	2325892754	APQMESGYILHAAW-QLFBSQMISA-N	347.415	1.626	30	50	EDEA	
COCCCn1cc(C(=O)c2cc(F)ccc2O)cc(C#N)c1=O	2650222	LWAGZSKYCAVQFU-UHFFFAOYSA-N	330.315	1.832	30	50	EDEA	
CCN(CC)Cc1cnc2c(C(=O)N3CCC[C@H](C#N)C3)cnn2c1	67805078	CYDKNPGECGVCIX-CQSZACIVSA-N	340.431	1.947	30	50	EDEA	
C=CCC1(C(=O)N2CCC[C@H](S(=O)(=O)N(C)C)C2)CCOCC1	424834655	LDGSQAGPELEUTK-AWEZNQCLSA-N	344.477	1.242	30	50	EDEA	
C=CCS(=O)(=O)CC/N=C(/O)N1CC[C@]2(O)CCCC[C@H]2C1	328587255	POCHXEWJEZUGJV-DZGCQCFKSA-N	330.450	1.128	30	50	EDEA	
COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cnn(C)c1	217762577	GHHXCMQFDJPGSM-ZDUSSCGKSA-N	340.335	1.958	30	50	EDEA	biogenic
N#Cc1cccc(C(=O)N[C@@H]2CCN(Cc3cscn3)C[C@H]2O)c1	426698503	WDZRDCPCSBNUGX-HZPDHXFCSA-N	342.424	1.380	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(CCOc2ccc(C#N)cc2)C1	888077029	DQHOPQUUCAXLKO-SFHVURJKSA-N	341.415	1.135	30	50	EDEA	
CC(C)[C@@H]1N(C)C[C@@]12C[C@@H](O)[C@H](NC(=O)c1cc(C#N)ccn1)C2	888094778	JMTWARXIMIFSHN-XLMAVXFVSA-N	328.416	1.163	30	50	EDEA	
C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1	12226815	PBPYTNFELVIFOZ-QGZVFWFLSA-N	329.444	1.802	30	50	EDEA	
C=CCCC(=O)NCCn1cc(C(=O)Nc2cccc(OC)c2)nn1	14984864	DFYFZDXNYYNLAE-UHFFFAOYSA-N	343.387	1.621	30	50	EDEA	
CN(C)S(=O)(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1	203560147	WTSUHCHNMIUEFJ-UHFFFAOYSA-N	326.227	1.204	30	50	EDEA	
CC(C)(C)c1nc(C/C(O)=N/[C@@H](CO)CN2CCOCC2)cs1	328590018	WBGICPVLPDEUPZ-CYBMUJFWSA-N	341.477	1.633	30	50	EDEA	
C=CCOc1cccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1	55723656	FQBQJMNYTGAWTM-UHFFFAOYSA-N	338.429	1.862	30	50	EDEA	
Cn1ccnc1[C@H](N/C(O)=N/[C@H]1CCCC[C@@H]1O)C1CCOCC1	329341226	OTOYINJUAPXTJI-SOUVJXGZSA-N	336.436	1.695	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCCC[C@H]2CCN2CCOCC2)cn1	218177185	VXMYPQWWJMSVFL-KRWDZBQOSA-N	328.416	1.670	30	50	EDEA	
CN(CCNC(=O)C#Cc1ccccc1)S(=O)(=O)c1cccs1	153494129	LCIUMVSSLWJNCW-UHFFFAOYSA-N	348.449	1.537	30	50	EDEA	
C[C@H](C/N=C(/O)N[C@@H]1CCO[C@H](c2cncn2C)C1)N(C)C1CC1	328626166	LLDLZASJXHKBIJ-IOASZLSFSA-N	335.452	1.627	30	50	EDEA	
Cc1ccc(CC/C(O)=N/CC(=O)N2CCN3C(=O)CC[C@@H]3C2)cc1	328999536	XARBKDRZLSPSGN-MRXNPFEDSA-N	343.427	1.717	30	50	EDEA	
CCN1CC[C@H](N/C(=N/C)NCc2cccc(N(C)C)n2)C[C@H]1C	239636998	BIENHSWVTNWOHW-CABCVRRESA-N	332.496	1.685	30	50	EDEA	
CCOc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@@]23C#N)cc1	15319166	PJUKYEKWVRZSLQ-KBMXLJTQSA-N	326.356	1.520	30	50	EDEA	
CC#CC(=O)N(C)[C@H](CO)c1cc(OC)ccc1Br	296736843	BIAXEDKZFGDDOG-CYBMUJFWSA-N	326.190	1.973	30	50	EDEA	
N#Cc1cc(F)c(N2CC(O)(c3cnn[nH]3)C2)cc1Br	952993243	SLRRXFYGIIQPCZ-UHFFFAOYSA-N	338.140	1.286	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)NCC2(CO)CCOCC2)c1	952976289	IDGBYWPWLJBLCR-UHFFFAOYSA-N	331.412	1.328	30	50	EDEA	
N#Cc1ccc(Cl)c(C(=O)N[C@H]2CCC(=O)N[C@@H]2[C@H]2CCCO2)c1	888095604	UGKUZWBURHKLHK-LZWOXQAQSA-N	347.802	1.768	30	50	EDEA	
Cc1nc(O)c2ccc(C(=O)NCC#C[C@@H]3CCCCO3)cc2n1	891108772	CDNMYOVNCSGXDZ-AWEZNQCLSA-N	325.368	1.946	30	50	EDEA	
C#C[C@H](C)NC(=O)[C@@H](NC(=O)c1cc(Cl)ccc1Cl)[C@H](C)O	408522166	DZDBOQYJXAQPBX-RVBZMBCESA-N	343.210	1.611	30	50	EDEA	
N#Cc1ccccc1CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	1501018194	VADDOLUPDZLKIQ-UHFFFAOYSA-N	331.353	1.987	30	50	EDEA	
CN1CCC[C@@H]1C(=O)NC1(C#N)CCN(Cc2ccccc2)CC1	332307051	RNQKRVAPWJLEQI-QGZVFWFLSA-N	326.444	1.755	30	50	EDEA	
CC(=O)NC[C@@H]1CN(c2nc(C(F)(F)F)ccc2C#N)CCO1	265459848	MWGDAGZXHHWCCU-LLVKDONJSA-N	328.294	1.313	30	50	EDEA	
C#CCN1CCN(C(=O)c2cc(C3CC3)nc3c2c(C)nn3C)CC1	112920217	AJSNDQVMMALZAT-UHFFFAOYSA-N	337.427	1.545	30	50	EDEA	
CNc1ccnc(N2CCN(Cc3ccc(C#CCO)cc3)CC2)n1	65466112	XKVMDEXDQHSYQC-UHFFFAOYSA-N	337.427	1.184	30	50	EDEA	
Cc1ncc(N=C(O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)s1	328765048	DWQHVVUPVZKEFG-VHSXEESVSA-N	343.430	1.075	30	50	EDEA	
N#Cc1cccnc1N1CCN(C(=O)[C@H]2CCc3nccn3C2)CC1	366633431	SCZDVTGVEBITRO-HNNXBMFYSA-N	336.399	1.061	30	50	EDEA	
CNC(=O)c1ccc(/C=C/C(=O)N2CCN(C3CC3)[C@H](C#N)C2)cc1	370986606	UJCBICJXTBCIPI-MDGVGCGJSA-N	338.411	1.258	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC[C@H](CN3CCOCC3)C2)N=N1	952882286	UDNLIEFSQCUSNS-MRXNPFEDSA-N	332.448	1.913	30	50	EDEA	
C=CC[C@]1(C(=O)NCC(=O)NC)CCN(C(=O)OC(C)(C)C)C1	1875278245	LBTWHFVYVCJPDY-INIZCTEOSA-N	325.409	1.052	30	50	EDEA	
CC(=O)N1C[C@H](NC(=O)c2c[nH]c(C#N)c2)CC[C@H]1C(F)(F)F	886035892	OZLVHESJNHFCRI-PWSUYJOCSA-N	328.294	1.558	30	50	EDEA	
C=C(C)Cn1c(-c2nccn2C)nnc1N1CCO[C@@]2(CCOC2)C1	1346681579	IJNKYODUFVNYDF-KRWDZBQOSA-N	344.419	1.250	30	50	EDEA	
C=CCNC(=O)Cn1cc(NC(=O)CCOc2ccccc2)cn1	12040014	PRYXNACQDYGCMO-UHFFFAOYSA-N	328.372	1.593	30	50	EDEA	
CCC[C@@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(N)NC2=O	169298548	ULEFGRQKGOPQAF-LORHWOILSA-N	333.395	1.919	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@H]2CN(Cc3ccccc3)CC[C@H]2CO)c1	110689725	DXOYYPGYRCHZKX-WMZOPIPTSA-N	338.411	1.499	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/Cc2ccc(F)c(F)c2)CCO1	328645925	ZUSRHLGTYSWSLH-ZDUSSCGKSA-N	337.330	1.581	30	50	EDEA	
CSC[C@H](CCO)NC(=O)c1ccn(-c2cccc(C#N)c2)n1	241587944	OYHMQTTZUHPRIH-ZDUSSCGKSA-N	330.413	1.588	30	50	EDEA	
Cn1ccnc1[C@@H]1OCCC[C@H]1NS(=O)(=O)c1cccc(C#N)c1	928996638	ZQVYWBNVKWSQHC-HUUCEWRRSA-N	346.412	1.490	30	50	EDEA	
N/C(=N\OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1	4946723	GHNOCKKAZMFEHU-UHFFFAOYSA-N	330.256	1.980	30	50	EDEA	
CS(=O)(=O)N[C@@H]1CCC[C@H]1CNC(=O)c1cccc(CC#N)c1	268332277	FJJOEDQMSXRKCS-LSDHHAIUSA-N	335.429	1.200	30	50	EDEA	
N#Cc1cc(CN2CCOCC2)cn(CCOc2ccccc2)c1=O	408518528	MDWZNQNLFCEUOR-UHFFFAOYSA-N	339.395	1.631	30	50	EDEA	
O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)cc1	284834	FLTROOVWBOUPBM-OVCLIPMQSA-N	349.324	1.636	30	50	EDEA	
CC(=O)Nc1nonc1-c1nnc(SCC#N)n1-c1ccccc1	4710812	NPQPEVXMHYQTHQ-UHFFFAOYSA-N	341.356	1.891	30	50	EDEA	
C=CCNC(=O)COc1ccc(S(=O)(=O)NCCCC)cc1	6203840	YSMNYLXYQDPIQL-UHFFFAOYSA-N	326.418	1.446	30	50	EDEA	
C=CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(C/C=C/C)c(=O)n1C	10337132	QPRMODVULCESSL-WMADIVHISA-N	342.403	1.416	30	50	EDEA	
Cc1csc([C@@H]2CN(CC(=O)N[C@](C)(C#N)C3CC3)CCO2)n1	225215236	DVELALMPRXYNDG-XJKSGUPXSA-N	334.445	1.633	30	50	EDEA	
COc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N/NC(N)=S	100096719	UZQSPQIMLUJTNE-ICLKLUNKSA-N	332.429	1.865	30	50	EDEA	
N/C(=N/CCS(=O)(=O)N1CCc2ccccc21)N1CCCCC1	253419560	ASUZHRHEHFEGDL-UHFFFAOYSA-N	336.461	1.180	30	50	EDEA	
CN(Cc1ccc(OCC(=O)O)cc1)C(=O)C1(C#N)CCOCC1	262399324	NYSUPYVHWUASBE-UHFFFAOYSA-N	332.356	1.429	30	50	EDEA	
Cn1cc([C@@H]2CS(=O)(=O)CCN2CC#Cc2ccccc2)cn1	239636942	BHRKPKGYTVAMPM-KRWDZBQOSA-N	329.425	1.243	30	50	EDEA	
Cn1c(Cn2cccn2)nnc1[C@H]1C[C@@H](Nc2cccc(C#N)n2)C1	244716116	LISRLKHQWXOLJC-XBXGTLAGSA-N	334.387	1.685	30	50	EDEA	
COC(=O)c1ccc(N2CCC(NC(=O)C[N+](C)(C)C)CC2)cc1	1875383204	LBKRFEIFYXYPEF-UHFFFAOYSA-O	334.440	1.264	30	50	EDEA	
CO[C@@H]1CN(c2nc3c(cc2C#N)CCCC3)C[C@H]1c1cn(C)nn1	886080407	RDEYCQWZBZATPW-WMLDXEAASA-N	338.415	1.579	30	50	EDEA	
N#CCC(=O)N1CCCC[C@H]1c1n[nH]cc1I	1775998247	CQHGGDLDZCDRBZ-VIFPVBQESA-N	344.156	1.982	30	50	EDEA	
C#CCN(CC(=O)N1CCC[C@@H]2CCCC[C@@H]21)S(=O)(=O)CC	194662204	VWXQAPABINSWEJ-GJZGRUSLSA-N	326.462	1.453	30	50	EDEA	
OCC#Cc1csc(CN2C[C@@H](O)[C@H](Cc3ccccn3)C2)c1	1529171774	BBSWDKKSJYYHSN-CRAIPNDOSA-N	328.437	1.522	30	50	EDEA	
Cc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccc(C)cc32)cc1	6404574	QYNVKBACKSGVJK-UHFFFAOYSA-N	329.381	1.938	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1	136032387	GSFJUJYOZTVWKH-CABCVRRESA-N	327.365	1.562	30	50	EDEA	
CC(F)(F)CN1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1	1365465759	ZBNIJZLMIAMUDE-UHFFFAOYSA-N	329.372	1.520	30	50	EDEA	
Cc1nn(C[C@H]2CCN(C(=O)c3ccccc3)C2)c(=O)c(C#N)c1C	282124386	BTDOEGPVQPLSPN-HNNXBMFYSA-N	336.395	1.894	30	50	EDEA	
Cc1c(C(=O)[C@H](C#N)C(=O)NC(C)C)cnn1CC1CCOCC1	253433345	VXILDKAHACONAU-AWEZNQCLSA-N	332.404	1.465	30	50	EDEA	
COc1ccc([C@@H](NC(=O)c2ccc(C#N)nc2)[C@H]2C[C@@H](O)C2)cn1	222418704	KPCMGABONDWCGC-FRFSOERESA-N	338.367	1.599	30	50	EDEA	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](O)CC2)c1	295085112	ZNVWSZFJPUNWQT-CQSZACIVSA-N	338.429	1.138	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)NCCN2CCC[C@H](CO)C2)c1	828711062	ALELGJINBIAFIK-KRWDZBQOSA-N	344.455	1.243	30	50	EDEA	
O=C(O)C#C[C@H]1CCCN(S(=O)(=O)c2cc(F)cc(Cl)c2)C1	899926204	KUHAGYVTTKYUJH-SNVBAGLBSA-N	345.779	1.968	30	50	EDEA	
CC[C@@]12COC(=O)N1CCN(Cc1ccc(C#CCCO)cc1)C2	1857668270	NZJOIQOCZJQSRM-LJQANCHMSA-N	328.412	1.837	30	50	EDEA	
N#C[C@H](CO)NC(=O)C1CCN(C(=O)OCc2ccccc2)CC1	408522349	HVYLZUZJXKHEMI-OAHLLOKOSA-N	331.372	1.036	30	50	EDEA	
Cc1c(C#N)nn(-c2cccnc2)c1NC(=O)c1ccn(C)c(=O)c1	821636733	ANCLIIBDCVIRLA-UHFFFAOYSA-N	334.339	1.398	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H]2C[C@H](N3CCOCC3)C2(C)C)N=N1	2325892216	FGMDVNSQTQLONQ-GJZGRUSLSA-N	332.448	1.958	30	50	EDEA	
C=C(C)COc1ccccc1CN1C[C@H](O)[C@@H](N2CCN(C)CC2)C1	55327312	NCYKBSKLRHCREO-OALUTQOASA-N	345.487	1.434	30	50	EDEA	
CCN1CCN(/C(O)=N/[C@H](COC)C2CC2)C[C@H]1c1nccn1C	328630623	QATCZKVVNJKCAI-CABCVRRESA-N	335.452	1.438	30	50	EDEA	
COCCN1CC(=O)N([C@H]2CCCN(c3ccccc3C#N)C2)C1=O	378513697	JGDHZECDDDTYAC-HNNXBMFYSA-N	342.399	1.438	30	50	EDEA	
C=CCN1C[C@@H](C(=O)NCCCN2CCCc3ccccc32)CC1=O	820474857	OCJKAWHWPOXXHL-KRWDZBQOSA-N	341.455	1.980	30	50	EDEA	
Cc1cc(-c2noc(C3(C#N)CCNCC3)n2)ccc1-n1cncn1	2325853530	SKFWONKIFZLEBR-UHFFFAOYSA-N	335.371	1.771	30	50	EDEA	
OC1=NCCCC[C@H]1N/C(O)=N/CC1CCC2(CC1)OCCO2	328596440	QAOKIOPKXOFOFZ-CYBMUJFWSA-N	325.409	1.932	30	50	EDEA	
C#CCC(CC#C)C(=O)N1CCO[C@@H](c2ccnc(N(C)C)n2)C1	377279429	ZTQDEDFRKWSERI-MRXNPFEDSA-N	326.400	1.105	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@@H]2COCC[C@H]2OCc2ccccn2)c1	223148669	VFWDFRPXGHHUQT-HZPDHXFCSA-N	326.356	1.385	30	50	EDEA	
C=CCN1C[C@@H]2CN(C(=O)CCc3ccccc3F)C[C@]2(C(=O)O)C1	91586343	OYGFVOZOPLKGSV-DNVCBOLYSA-N	346.402	1.789	30	50	EDEA	
N#Cc1ccc(NC(=O)CCCN2CCC3(CC2)CNC(=O)O3)cc1	299775489	DIBOXCVNPQAQPQ-UHFFFAOYSA-N	342.399	1.851	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc(C)c(C)c2-n2cnnn2)N=N1	1875381593	AJTKUTIUWADWKG-UHFFFAOYSA-N	337.387	1.975	30	50	EDEA	
COC(=O)c1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OC	169936080	DWLIROXWJZVXBN-UHFFFAOYSA-N	338.140	1.698	30	50	EDEA	in-vitro
N#Cc1ccc(NC(=O)N2CCC[C@H]2c2nc(C(N)=O)no2)cc1	170616963	KOGCZVGHMRQPGX-NSHDSACASA-N	326.316	1.409	30	50	EDEA	
CCn1cc([C@H]2CN(S(=O)(=O)CCC(C)(C)C#N)CCO2)cn1	225835539	DDFIYSKIWVBDLV-CQSZACIVSA-N	340.449	1.546	30	50	EDEA	
CN(C)c1nccc([C@H]2CN(/C(O)=N/Cc3cscn3)CCO2)n1	328633089	SKLJZJOXMOZTBX-CYBMUJFWSA-N	348.432	1.487	30	50	EDEA	
N#Cc1ccc([C@@H](C(N)=O)N2CCCC[C@H]2CN2CCOCC2)cc1	252477421	NJYPDVIVEGWJJI-ROUUACIJSA-N	342.443	1.271	30	50	EDEA	
Cc1cc(C(=O)Cn2cc(C#N)cn2)c(C)n1[C@H]1CCS(=O)(=O)C1	282329952	UYRGMLULTPXYBX-AWEZNQCLSA-N	346.412	1.416	30	50	EDEA	
CCNC(=O)CN1CCN(c2nc3c(cc2C#N)CCCC3)CC1	77321427	HFKTXEKSAXJEPD-UHFFFAOYSA-N	327.432	1.090	30	50	EDEA	
C[C@@H]1CN(C2CCOCC2)CCN1Cc1cnc2ccc(C#N)cn12	375308503	IPNYSMSQYOWXMA-OAHLLOKOSA-N	339.443	1.891	30	50	EDEA	
Cc1nc(-c2ncc(C(=O)N3CCC[C@@H](C#N)C3)c(O)n2)cs1	92061610	NMWXFHOPWCFLRO-JTQLQIEISA-N	329.385	1.990	30	50	EDEA	
N#Cc1ccccc1C(=O)N[C@@H]1CCN(Cc2cccnc2)C[C@H]1O	244788099	QJIVZYGGAIAQKJ-QZTJIDSGSA-N	336.395	1.318	30	50	EDEA	
N#Cc1cc(Br)ccc1N1CCC[C@@](O)(c2cnn[nH]2)C1	793978282	GKPWPEQIPNTTDU-AWEZNQCLSA-N	348.204	1.927	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cccc(N3CCN(C)CC3)n2)N=N1	2325891094	QFEVBNQIJWACGX-UHFFFAOYSA-N	340.431	1.529	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2C[C@H](n3cc(C(=O)O)nn3)C2)N=N1	2325901150	VWKAFSNEDWDJAA-XYPYZODXSA-N	330.348	1.009	30	50	EDEA	
N#Cc1cnn2c(O)cc(CN3CCCC[C@H]3[C@@H]3CCCO3)nc12	1473884335	GTIPTQDJNWRBGN-GJZGRUSLSA-N	327.388	1.840	30	50	EDEA	
N#C[C@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C1CC1	161790683	IWDZOBZDWJQANY-HOTGVXAUSA-N	347.440	1.648	30	50	EDEA	
CCN1CCO[C@@H](CNc2nccc(C)c2C#N)[C@@H]1c1cncn1C	888102665	DTGZDTKRJYLSFU-IRXDYDNUSA-N	340.431	1.869	30	50	EDEA	
CS[C@@H](C)CNC(=O)[C@H]1CCC(=O)N1Cc1cccc(C#N)c1	170608448	VAPKEAFLFDREHH-SWLSCSKDSA-N	331.441	1.917	30	50	EDEA	
CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)c1c[nH]c(C#N)c1	328615048	APUNVHOXPUUIKM-SUMWQHHRSA-N	340.431	1.775	30	50	EDEA	
CO[C@@H]1C[C@@H](c2nc[nH]n2)N(C(=O)CCc2ccc(C#N)cc2)C1	345547364	UBAIBFFVGLCHEY-CABCVRRESA-N	325.372	1.598	30	50	EDEA	
CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@H]1CCN(C2CCN(C)CC2)C1	241338653	MCTFMOLRKFVCNN-HKUYNNGSSA-N	349.523	1.141	30	50	EDEA	
CCN(Cc1ccc(C#N)cc1F)C(=O)CN1CCN(C)C[C@H]1C	241383369	MUUSZVIVZUXUFN-CQSZACIVSA-N	332.423	1.682	30	50	EDEA	
N#Cc1ccc(CNC(=O)CN2CCOC[C@@H]2[C@@H]2CCC[C@H]2O)cc1	284714991	HIILLEHMWOXQJB-RCCFBDPRSA-N	343.427	1.036	30	50	EDEA	
O=C1O[C@H](CN2CCOCC2)CN1/N=C/c1ccccc1[N+](=O)[O-]	43764001	PCYAMVONOKWOLP-BPKVKKHESA-N	334.332	1.082	30	50	EDEA	in-vitro
CCc1nc([C@@H](C)N(C)C[C@H](C)NC(=O)c2cc(C#N)c[nH]2)n[nH]1	1445690422	RSOCTSNRFTZISA-WDEREUQCSA-N	329.408	1.378	30	50	EDEA	
C=CC[C@@H](C(=O)N[C@H](Cn1cncn1)C(=O)OC)c1ccccc1	1120547881	PAIHELKDCJUDSB-HUUCEWRRSA-N	328.372	1.296	30	50	EDEA	
N#Cc1ccc(CN2CC[C@H](NC(=O)CC3CC(CN)C3)C2=O)cc1	2325797603	HUWAMMYPNLKHBX-JCYILVPMSA-N	340.427	1.150	30	50	EDEA	
C=CCN1CC[C@H](Nc2ccc(S(=O)(=O)N(C)CC=C)cc2)C1=O	252495634	OUVKVMDUDPJJOP-INIZCTEOSA-N	349.456	1.692	30	50	EDEA	
N#Cc1c(F)cccc1S(=O)(=O)N1C[C@@H]2CN3CCCC[C@@H]3[C@H]2C1	252672212	PONBLOROSVSBCJ-DUVNUKRYSA-N	349.431	1.802	30	50	EDEA	
CNCCN1C(=O)CC[C@H]2CN(Cc3ccc(C#N)cc3)CC[C@H]21	72412399	SNVKMRZFWQIALE-ZWKOTPCHSA-N	326.444	1.591	30	50	EDEA	
C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H](C)CN(C)CC)CC2	91305273	OWNLPUCYPDMTIJ-INIZCTEOSA-N	335.492	1.991	30	50	EDEA	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(CNC(=O)[C@H]3CO3)cc2)C1	1875372395	FEUNMUJBRNMUAA-IUODEOHRSA-N	338.429	1.122	30	50	EDEA	
Cc1nnc(N[C@H]2CCCN(c3nccnc3O)C2)c(C#N)c1C	275394068	CBUKZUBAYPHJRD-LBPRGKRZSA-N	325.376	1.542	30	50	EDEA	
CCC1(CC)CN(S(=O)(=O)c2ccc(C#N)s2)CC[S@]1=O	408402388	ICDVOQLOTAQELN-HXUWFJFHSA-N	346.499	1.932	30	50	EDEA	
COc1nn(C)cc1N=C(O)N1CCOC[C@@H]1[C@@H]1CCC[C@@H]1OC	329076860	CIAXMIZHRKTROT-YUTCNCBUSA-N	338.408	1.490	30	50	EDEA	
C=CCN1C[C@H]2CN(C(=O)CCc3scnc3C)C[C@@]2(C(=O)O)C1	248012839	GRXNCGHVUZZRRJ-GUYCJALGSA-N	349.456	1.415	30	50	EDEA	
N#C[C@@H]1CN(C(=O)Cn2ccc3ccccc3c2=O)CCN1C1CC1	363952045	ZZXIXROAOWYSFL-MRXNPFEDSA-N	336.395	1.200	30	50	EDEA	
CCN(CC)[C@@H](CNS(=O)(=O)c1cc(C#N)ccn1)CC(C)C	2325775860	GEQKMPIXDUTVAH-OAHLLOKOSA-N	338.477	1.988	30	50	EDEA	
C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(CCCC)c(=O)n1C	10330703	PFVXSGJVZRKQIJ-UHFFFAOYSA-N	344.419	1.469	30	50	EDEA	
CCOC(=O)N1CCC(n2ccc3[nH]c(=O)c(C#N)cc3c2=O)CC1	67725533	BONKDFCEOJVINB-UHFFFAOYSA-N	342.355	1.355	30	50	EDEA	
CCn1cnnc1SCC(=O)Nc1cc2c(cc1C#N)OCO2	4743510	WOZMESKINFTDJM-UHFFFAOYSA-N	331.357	1.629	30	50	EDEA	
N#CC1(c2ccccn2)CCN(C[C@@H](O)COCC(F)(F)F)CC1	367913304	ZUKOUYHEECCPAZ-CYBMUJFWSA-N	343.349	1.879	30	50	EDEA	
Cn1cncc1[C@H]1[C@H](/N=C(/O)Cn2cccn2)CCC(=O)N1C1CC1	329079367	QUYXIKQXFZOFGM-CXAGYDPISA-N	342.403	1.468	30	50	EDEA	
CN(C)C[C@H]1COCCN(Cc2ccc(C#CC(C)(C)O)s2)C1	823689936	HFARKBKOKPJQKD-OAHLLOKOSA-N	336.501	1.881	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NCCN2CCCC[C@H]2CO)cc1	828710770	CLZJNDCMODKQBD-SFHVURJKSA-N	344.455	1.386	30	50	EDEA	
Cc1noc([C@@H]2CC(=O)N(C3CN(c4cccc(F)c4C#N)C3)C2)n1	864308309	UJFNAWCVGSTJLN-LLVKDONJSA-N	341.346	1.594	30	50	EDEA	
NNC(=S)N/N=C(/C[C@@H]1OC(=O)c2ccccc21)c1cccnc1	5739390	CCGRYUSOKHFZJL-DABDWFRDSA-N	341.396	1.425	30	50	EDEA	
CN(CCC#N)S(=O)(=O)NCc1ccc([Si](C)(C)C)cc1	225548542	VBOZDUHQPQBGEP-UHFFFAOYSA-N	325.510	1.412	30	50	EDEA	
C[C@H]1CN(C(O)=Nc2cnn(-c3ncccn3)c2)C[C@@H](C2CC2)O1	328588160	XCTQHVMNXBUGNH-FZMZJTMJSA-N	328.376	1.707	30	50	EDEA	
C#Cc1cccc(NC(=O)CNC(=O)c2ccoc2CC(=O)OC)c1	253405323	KPOXXUYITFIXNU-UHFFFAOYSA-N	340.335	1.345	30	50	EDEA	
Cc1c(CNC(=O)N2CCN(c3ncccc3C#N)CC2)cnn1C	122295415	BCGBUTGSJVTVGM-UHFFFAOYSA-N	339.403	1.027	30	50	EDEA	
Cc1cc(CN2CCN(/C(O)=N/[C@H](C)[C@H]3CCCOC3)CC2)on1	329404888	ZBLIJOUSJMXPDC-CABCVRRESA-N	336.436	1.830	30	50	EDEA	
CN(C)c1ncccc1O[C@H]1CCN(C(O)=Nc2cnn(C)c2)C1	328630447	PVWWXEZZLQZZOE-ZDUSSCGKSA-N	330.392	1.580	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)C(O)=Nc1cccnc1	328635819	NQFGDUWRXSSEEM-HOCLYGCPSA-N	344.394	1.962	30	50	EDEA	
O=C(C1CC1)N1CCC(/N=C(/O)N[C@@H]2CCO[C@@H](C3CC3)C2)CC1	329756563	YRLPVXUANOCHTQ-HZPDHXFCSA-N	335.448	1.849	30	50	EDEA	
Cc1cc(C)n(C[C@@H]2CCCN2CC(=O)N[C@](C)(C#N)C2CC2)n1	257365658	FGBBUJDURYJBQM-FUHWJXTLSA-N	329.448	1.773	30	50	EDEA	
N#Cc1ccc(C(=O)N[C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)cn1	72165999	BNAFRKXTZJTVOT-INIZCTEOSA-N	338.342	1.623	30	50	EDEA	
COCCN1C[C@H](CN2CCN(c3ccccc3C#N)CC2)CC1=O	299756152	DIWXHPYPHSUMQB-INIZCTEOSA-N	342.443	1.175	30	50	EDEA	
C#CCCCn1nnnc1N1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C1	952879360	OYDZUKWVJMYHIK-OKILXGFUSA-N	346.435	1.390	30	50	EDEA	
Cc1cc(C#N)c(O)nc1C(=O)NC[C@H]1CC[C@@H](C(F)(F)F)O1	1364743746	VOFUGNLSQDKWIT-ZJUUUORDSA-N	329.278	1.807	30	50	EDEA	
C=CCN(C(=O)c1ccccc1-n1cnnc1)[C@@H]1CCS(=O)(=O)C1	1506401970	LASAFRHKNQYNNZ-CYBMUJFWSA-N	346.412	1.083	30	50	EDEA	
CN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)CN2C(=O)c1ccc(C#N)cc1	248016217	QIJCWZAUOMNOTD-WBVHZDCISA-N	340.427	1.183	30	50	EDEA	
C=CCN1C(=O)N[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C1=O	4843343	FWFQRBKVLBCVRB-CYBMUJFWSA-N	345.252	1.552	30	50	EDEA	
CCCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(OC)cc2OC)n1	20101070	ODRHMEWAXQAAIU-UHFFFAOYSA-N	331.376	1.798	30	50	EDEA	
CC(C)[C@](C)(C#N)/N=C(/O)CN1CCC[C@H]1c1nc(C(N)=O)no1	328636154	NWRPDHIIYJNZJY-BONVTDFDSA-N	334.380	1.200	30	50	EDEA	
CS(=O)(=O)N1CC[C@@H](C/N=C(/O)Cc2c[nH]c3ncccc23)C1	328764470	AGDODRCECPBZDT-NSHDSACASA-N	336.417	1.343	30	50	EDEA	
CC[C@H]1OCCC[C@H]1C(=O)N1CCN(c2ncccc2C#N)CC1	277895978	QUTDJAPXFQUQEM-HZPDHXFCSA-N	328.416	1.807	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@H](Cc2ccncc2)C(=O)OC)N=N1	2325892292	ICGFZUQDKHWPTL-HNNXBMFYSA-N	342.399	1.885	30	50	EDEA	
C=CCNC(=S)NS(=O)(=O)c1ccc(Br)cc1	2699668	FSBKJFUQHVLNIQ-UHFFFAOYSA-N	335.248	1.788	30	50	EDEA	
CN(CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1	2866864	ZQAZLXQXGVNNJZ-UHFFFAOYSA-N	329.381	1.817	30	50	EDEA	
COC(=O)[C@H](C#N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-]	170003794	QIFZPWZGJUNIHY-GFCCVEGCSA-N	346.148	1.674	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)c1nccnc1C#N	328631511	KNIZUFRWMJBQPA-KBPBESRZSA-N	327.367	1.187	30	50	EDEA	
N#C[C@H]1CSCCN1C(=O)CCc1nc(-c2cccnc2)no1	377180070	XPXDIGVMIDRUNA-LBPRGKRZSA-N	329.385	1.532	30	50	EDEA	
Cc1cc(NC(=O)[C@@]2(C)CCC(=O)NC2)nn1-c1cccc(C#N)c1	374248770	CXENNWZUCLFXEA-SFHVURJKSA-N	337.383	1.907	30	50	EDEA	
Cc1c(Cl)cnc(N2CCC[C@](O)(Cn3ccnn3)C2)c1C#N	284426071	FEZFHDLMBSPNBO-OAHLLOKOSA-N	332.795	1.538	30	50	EDEA	
C=CC[C@]1(CO)CCCN(Cc2ccc(S(=O)(=O)NC)cc2)C1	92081425	CQKQSXWEQFQASU-KRWDZBQOSA-N	338.473	1.745	30	50	EDEA	
COC(=O)N1CCCC[C@@H]1C(=O)N1CCCn2nc(C#N)cc2C1	584888682	AHZZHKGXAUUQBS-CQSZACIVSA-N	331.376	1.108	30	50	EDEA	
COCCN1CCCN(C(=O)Nc2cccc(C#N)c2C)CC1=O	191555188	OUYLNXVEGYPQHD-UHFFFAOYSA-N	330.388	1.579	30	50	EDEA	
C=C(C)CN1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1	19731489	USXRJFXFJLJWDL-UHFFFAOYSA-N	327.384	1.003	30	50	EDEA	
CCOC(=O)[C@](O)(CC(=O)Nc1ccc(C#N)cc1)C(F)(F)F	2770292	RVYJYFATDOZCAL-CYBMUJFWSA-N	330.262	1.743	30	50	EDEA	
CN1CCN(CC(=O)N(CCC#N)CCC#N)CC12CCCCC2	328599947	UUYNAXJLPSZLFO-UHFFFAOYSA-N	331.464	1.593	30	50	EDEA	
N#Cc1ccccc1S(=O)(=O)N1C[C@H](CO)Cc2ccccc21	366155444	NNSCSPNSHKXWQI-CYBMUJFWSA-N	328.393	1.918	30	50	EDEA	
Cn1cc(CN2CCCC[C@@H]2COC(=O)N2CCOCC2)cc1C#N	377714001	CXOGROGWCSOFFZ-MRXNPFEDSA-N	346.431	1.720	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CCC(c3nccn3CC(N)=O)CC2)n1	95506402	OPPCYTFFOGKFII-UHFFFAOYSA-N	338.415	1.636	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NC[C@@H]2CC(=O)N(C(C)(C)C)C2)o1	584893773	XOCJVGXWMVFWNW-ZDUSSCGKSA-N	346.427	1.779	30	50	EDEA	
CO[C@H]1CCCCN(CC(=O)N2CCCc3cc(C#N)ccc32)C1=O	886078464	UDLHUFBEVJOTHP-KRWDZBQOSA-N	341.411	1.865	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2C[C@]23CCOC3)cc1Cl	408475478	FFNALEUFDWIEGR-FZMZJTMJSA-N	340.788	1.443	30	50	EDEA	
CNC(=O)N[C@@H]1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)C1	170597065	RVHLZUNSUGCFTI-GFCCVEGCSA-N	335.795	1.153	30	50	EDEA	
C[C@@H]1CCCN(C(=O)CCN2CCN(c3ncccc3C#N)CC2)C1	65461756	DOVUZPXJJBNEMG-MRXNPFEDSA-N	341.459	1.724	30	50	EDEA	
Cc1noc([C@@H](/N=C(/O)Nc2nnc(C)s2)C2CCOCC2)n1	328614213	AAMUWHPOGPXZMB-JTQLQIEISA-N	338.393	2.032	30	50	EDEA	
N#Cc1cccnc1N1CC[C@@]2(CCCN(C3CCOCC3)C2=O)C1	91365315	PQDBEIKWODWKTN-IBGZPJMESA-N	340.427	1.951	30	50	EDEA	
C[C@H]1CCC(=O)N1CC(=O)N1CCN(c2ccc(C#N)cc2)CC1	95503935	QZBPXVBSKHIZJH-AWEZNQCLSA-N	326.400	1.218	30	50	EDEA	
C[C@@H](NC(=O)N1CCN(c2ccccc2C#N)CC1)c1cnn(C)c1	266583337	XJBFDCURRPUWFE-CQSZACIVSA-N	338.415	1.885	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC(=O)C2(C(=O)O)CCC2)cc1Cl	863954984	VXLLACMYZNTJLI-UHFFFAOYSA-N	342.760	1.271	30	50	EDEA	
N#C[C@@H]1[C@H](c2ccsc2)[C@H](C(N)=O)C(=O)N[C@]1(O)c1ccccc1	4832010	UFQCSHFAUUKBSK-OEUWWYETSA-N	341.392	1.048	30	50	EDEA	
COc1ccc(CN2CCC([C@H](O)C(=O)NC3CC3)CC2)cc1C#N	299752209	SWFNVQPKEVACHC-SFHVURJKSA-N	343.427	1.418	30	50	EDEA	
N#Cc1c[nH]c(N2CCC3(CC2)OCCc2sccc23)nc1=N	1704305700	QVJRNEMMVHGSLL-UHFFFAOYSA-N	327.413	1.891	30	50	EDEA	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)c(OC)c1	19882038	MCBRBEJNIVFPMH-MRXNPFEDSA-N	348.399	1.550	30	50	EDEA	
C=CCn1nnc(NC(=O)COc2ccc(Br)cc2)n1	10148956	IJGVKHFHBYCOAF-UHFFFAOYSA-N	338.165	1.639	30	50	EDEA	
C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCO[C@@H](Cn2cccn2)C1	229501518	QBEWRQLHYMXEBP-HZPDHXFCSA-N	345.447	1.315	30	50	EDEA	
Cn1cc([C@@H]2CCN(/C(O)=N/C[C@H]3COc4ccccc4O3)C2)cn1	329322166	GYUMSVIIMMZQEK-HIFRSBDPSA-N	342.399	1.963	30	50	EDEA	
Cn1ccc(N2CCC[C@H](/N=C(/O)N3CCC(F)(F)C3)C2=O)n1	329477787	OJHIKGSBHRQISD-JTQLQIEISA-N	327.335	1.171	30	50	EDEA	
C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)CCC(=O)OC	44126984	UQEMDVHTRSGKLJ-LBPRGKRZSA-N	342.392	1.094	30	50	EDEA	
Cc1c(CN2CCC[C@@H](c3ccn(CCO)n3)C2)cc(C#N)n1C	426438836	JSROXMQZLVCBPW-OAHLLOKOSA-N	327.432	1.774	30	50	EDEA	
C[C@@H](C(=O)N1CCN(c2ccccc2C#N)CC1)N1CCCC1=O	97087850	SIVJUKVGBVWEMQ-AWEZNQCLSA-N	326.400	1.218	30	50	EDEA	
C=C(C)CCn1cc(CN2CCO[C@](C)(c3cnn(C)c3)C2)nn1	685943653	IETPDVQQVPPNAX-KRWDZBQOSA-N	330.436	1.725	30	50	EDEA	
C=CCN1C[C@H](C(=O)Nc2ccc(NC(=O)COC)c(C)c2)CC1=O	952978521	RKSKNCODTNRLIY-CYBMUJFWSA-N	345.399	1.553	30	50	EDEA	
CCN1C(=O)C[C@@H](CNCc2cc(C#N)n(C)c2)[C@@H]1c1nccn1C	886041277	HCJFJQAKQPSKHL-WMLDXEAASA-N	340.431	1.330	30	50	EDEA	
N#Cc1cccc(N2CCN(C(=O)CCc3cccc(O)c3)CC2)n1	1775993790	KTDOQLVZACFDHD-UHFFFAOYSA-N	336.395	1.940	30	50	EDEA	
Cn1ncc2cc(S(=O)(=O)N(CCC#N)CC(F)(F)F)cnc21	195580456	MQSJBOHRRUDENT-UHFFFAOYSA-N	347.322	1.435	30	50	EDEA	
COc1cc(/C=N/N=C(N)N)ccc1OC(=O)c1ccccc1C	4685304	PXNXZXNCDNYTEX-KEBDBYFISA-N	326.356	1.830	30	50	EDEA	
N#Cc1ccc(CNC(=O)N2C[C@@H](C(=O)O)[C@H](C(F)(F)F)C2)cc1	263317696	ZYUIOTAFGHIUQX-VXGBXAGGSA-N	341.289	1.963	30	50	EDEA	
COc1ccc(N2CCN(/C(N)=N/c3nc(C)cc(C)n3)CC2)cc1	6275800	IVICWFHCELNJGY-UHFFFAOYSA-N	340.431	1.870	30	50	EDEA	
C=CCn1c(N(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	287543	BCHRXMCEAFBDHW-UHFFFAOYSA-N	339.399	1.256	30	50	EDEA	
N#Cc1c[nH]c(C(=O)NC[C@@H](c2ccccn2)N2CCOCC2)c1	426433626	JNFCWOLGCCAGRP-INIZCTEOSA-N	325.372	1.085	30	50	EDEA	
Cn1nccc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)NC[C@@H]1CCCO1	328656902	ZTYNGJQSNWGQQU-QEJZJMRPSA-N	339.415	1.015	30	50	EDEA	
C[C@H](N[C@H](C)c1ccc(C#N)cc1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	248278431	ZSADEPXEBQWUAU-WWGRRREGSA-N	349.456	1.243	30	50	EDEA	
COC(=O)c1cc(/C(O)=N/CCc2nc(-c3ccccc3)n[nH]2)no1	328586989	GUEAHDPVTBBERE-UHFFFAOYSA-N	341.327	1.794	30	50	EDEA	
C#Cc1cncc(C(=O)NC[C@@H](C)N(C)C(=O)c2cncc(C#C)c2)c1	253421706	FOTDGICOOFNBLF-CQSZACIVSA-N	346.390	1.330	30	50	EDEA	
C=CCn1nc(C(=O)O)c2c1CC[C@H](N1CCN(CC3CC3)CC1)C2	77375401	RLNLHKJLMKIRAU-HNNXBMFYSA-N	344.459	1.652	30	50	EDEA	
C=C(C)CN(CC)C(=O)[C@H](C)N[C@@H]1CCN(S(C)(=O)=O)C[C@H]1C	239782500	COSNXWPVMJZGPQ-QLFBSQMISA-N	345.509	1.059	30	50	EDEA	
N#Cc1cccnc1N1CCN(Cc2noc([C@H]3CCCO3)n2)CC1	244795528	RIBCBSRGNYCUQG-CQSZACIVSA-N	340.387	1.510	30	50	EDEA	
C#Cc1ccc([C@@H]2C[C@@H]2C(=O)N[C@H]2C(=O)NCC23CCOCC3)cc1	1875295075	CTXQOJMSHLYMOJ-ULQDDVLXSA-N	338.407	1.183	30	50	EDEA	
C[C@@H]1CC[C@H](CS(=O)(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1	1875298094	ODYPIUUUDWANAK-CABCVRRESA-N	348.472	1.841	30	50	EDEA	
COC[C@@H]1COCCN1C(=O)C1CCN(c2ccc(C#N)cn2)CC1	1875271790	CIYBJXPSAKKYMQ-MRXNPFEDSA-N	344.415	1.043	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2CCCn3nc(COC)nc32)N=N1	952882613	WDPHAOWKCXFJMD-GFCCVEGCSA-N	330.392	1.731	30	50	EDEA	
N#Cc1cccc(OCCCN2CCC[C@H]2c2nc(C(N)=O)no2)c1	328645661	SGAGFPIAZHHBKD-AWEZNQCLSA-N	341.371	1.646	30	50	EDEA	
Cn1cc(CCCNC(=O)c2ccc(C#CC(C)(C)O)cc2)cn1	219630074	RSFXBIHSFRNTBS-UHFFFAOYSA-N	325.412	1.905	30	50	EDEA	
C=C[C@H](O)C(=O)N1CCC(c2nccc(-c3cncnc3)n2)CC1	952892325	GUKSKNOYHIITDZ-HNNXBMFYSA-N	325.372	1.187	30	50	EDEA	
N#Cc1cc(N2CCC[C@@](O)(Cc3nc(C4CC4)no3)C2)ccn1	818147546	XJDJTMWNLRPMLX-QGZVFWFLSA-N	325.372	1.788	30	50	EDEA	
C[C@H]1CN(CC(=O)N(C)CCC#N)CCN1C[C@@H](O)c1ccccc1	229375932	COJCHSUQNLUGST-FUHWJXTLSA-N	344.459	1.098	30	50	EDEA	
C#CCNC(=O)c1ccc(N2CCC(OC3CCOCC3)CC2)nc1	253418924	FGCYCRHPUXSWAI-UHFFFAOYSA-N	343.427	1.609	30	50	EDEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1c(C)nn(C)c1C	2770639	MVZVOUCHJHYMMP-HNNXBMFYSA-N	345.399	1.891	30	50	EDEA	
N#C[C@H]1CN(C(=O)c2ncncc2Cl)CCN1Cc1ccccc1	175220718	CVMOJLNFTXYNMV-AWEZNQCLSA-N	341.802	1.980	30	50	EDEA	
Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@@H](c1ccccn1)[C@H]1C[C@H](O)C1	223345213	XIZYLSACSKWNIA-PVXIVEMSSA-N	338.367	1.192	30	50	EDEA	
C=C(Cl)C[C@@H](N)C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21	876568117	JIMBLWAIHFDQKH-VXGBXAGGSA-N	328.821	1.491	30	50	EDEA	
N#Cc1cc(NC[C@H](CO)Cc2cccc(Br)c2)ncn1	408514566	VDZAYUXLPQAERU-GFCCVEGCSA-N	347.216	2.374	30	50	EDEA	
N#Cc1c(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)nc2n1CCS2	109726062	NXGIANZEKMCZMJ-SNVBAGLBSA-N	339.380	1.925	30	50	EDEA	
CC(C)N1CCC[C@@H](N2CCN(c3nccnc3C#N)C[C@@H]2C)C1=O	192619575	JNUUESXGFOKFCS-GOEBONIOSA-N	342.447	1.258	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCCCC3)C2)o1	1506400962	HGTOGTNZNJIKCF-HOTGVXAUSA-N	346.427	1.073	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ncn(-c3ncccc3F)n2)N=N1	2325891392	DCPOSWBZVOZBGA-UHFFFAOYSA-N	327.323	1.497	30	50	EDEA	
Cc1cccc(-c2ncc(C#N)c(N3C[C@H]4COC[C@@]4(CO)C3)n2)n1	2356151390	GPVNXZZIOXKQKX-KSSFIOAISA-N	337.383	1.164	30	50	EDEA	
CS(=O)(=O)N1CC[C@H](C/N=C(/O)Cc2c[nH]c3ncccc23)C1	328764468	AGDODRCECPBZDT-LLVKDONJSA-N	336.417	1.343	30	50	EDEA	
COC(=O)c1cc(C(=O)Nc2cc3c(cc2C#N)OCO3)nn1C	4770288	VHKXOHQHAZNWRI-UHFFFAOYSA-N	328.284	1.059	30	50	EDEA	
N#Cc1ccc(C(=O)N[C@@H]2COCC[C@H]2OCc2ccccn2)cn1	218085878	RIVXMLNBYHJSMZ-IAGOWNOFSA-N	338.367	1.452	30	50	EDEA	
N#Cc1cc(F)cc(S(=O)(=O)N2CCC[C@H](CC(=O)O)C2)c1	864434321	DYEVPPLJIPUASX-SNVBAGLBSA-N	326.349	1.573	30	50	EDEA	
CC(C)(C)C#CC(=O)N[C@@H]1CCC[C@@H]1Cn1cc(C2(O)CCC2)nn1	952889950	QOMHMHBVOUZZLW-HUUCEWRRSA-N	344.459	1.984	30	50	EDEA	
COc1cc([N+](=O)[O-])cc(/C=N/[C@@H](Cc2c[nH]cn2)C(=O)O)c1O	3091275	DERWCJQRNXLFLA-MYZIAMLESA-N	334.288	1.147	30	50	EDEA	
CC(C)[C@@H]1OCCC[C@@H]1Nc1ccnc(N2CCO[C@H](C#N)C2)n1	328647609	UCNNDCHYUGQAJE-YCPHGPKFSA-N	331.420	1.821	30	50	EDEA	
COc1cc(/C=C/C(=O)NC[C@@H](CO)C(C)C)ccc1OCC#N	253420207	NYIRGAMMNNVRLX-ZKKXHLJNSA-N	332.400	1.991	30	50	EDEA	
C[C@H](/N=C(/O)c1ccccc1)C(=O)N1CCC[C@H](c2nc(O)n[nH]2)C1	329061759	JVZVUXFZTGBQBF-AAEUAGOBSA-N	343.387	1.610	30	50	EDEA	
COCCN1C(=O)N[C@@H]2CN(Cc3ccc(OC)c(C#N)c3)CC[C@@H]21	299744841	QEOILDXFPDIUQH-CVEARBPZSA-N	344.415	1.181	30	50	EDEA	
C=CCN1CC[C@H](CNC(=O)Nc2cc(C(=O)NC)ccc2C)C1	299799665	UNDHOSGMYXPBME-CQSZACIVSA-N	330.432	1.984	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H]2CN(c3ccc(OC)cc3)C2=O)N=N1	1875333714	JEOPFBZXFWFLKU-HNNXBMFYSA-N	340.383	1.882	30	50	EDEA	
CO[C@@H]1C[C@@H](c2nnc3n2CCC3)N(C(=O)c2cccc(C#N)c2)C1	1775957466	WNAZHBNJCOZDNY-CABCVRRESA-N	337.383	1.698	30	50	EDEA	
C=CCN1CCCN(S(=O)(=O)c2ccc(C)nc2Cl)CC1	1775992497	SFHBFIVKKSNBDE-UHFFFAOYSA-N	329.853	1.926	30	50	EDEA	
CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)O)c1csc(N)n1	2149454	FNRZBOJFRDVEOG-PXNMLYILSA-N	329.378	1.651	30	50	EDEA	in-vitro
CCOC(=O)N1CCN(C2=NC3(CCCCC3)[C@H](C#N)C(=O)N2)CC1	4282757	YCSGPFXRXUIHRO-CYBMUJFWSA-N	347.419	1.089	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cn3c(n2)CCC[C@@H]3C(=O)OC)N=N1	2325891619	QSBLVOLYCIUKLV-CYBMUJFWSA-N	343.387	1.629	30	50	EDEA	
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCN(C)CC3)o2)cc1	1857799702	UTMPPFLKZJRVQZ-UHFFFAOYSA-N	346.412	1.458	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)CNC(=O)/C=C/c1ccccc1	225500248	NOZKZCKBJFMDRA-XERWZBGXSA-N	328.412	1.913	30	50	EDEA	
Cc1cnc(C)c(N2CCN(C(=O)Nc3ccc(C#N)nc3)CC2)n1	95521261	ZEQHEXKMXMFSDD-UHFFFAOYSA-N	337.387	1.714	30	50	EDEA	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CC(c2cc(CO)on2)C1	886086593	XGGGRBZXKAOMEE-LLVKDONJSA-N	327.340	1.432	30	50	EDEA	
N#CCCn1nnc(-c2ccccc2I)n1	193420850	DMQVRRSKVDTRPC-UHFFFAOYSA-N	325.113	1.858	30	50	EDEA	
N#Cc1ccc(N2CCN(C(=O)c3ccc4nccn4c3)CC2)nc1	57835190	RPCYWTSXHANUNM-UHFFFAOYSA-N	332.367	1.563	30	50	EDEA	
C#CCn1c(=O)c(CN2CCN(CC)CC2)cc2ccc(OC)cc21	23358963	BTVFQQIIKNZGQO-UHFFFAOYSA-N	339.439	1.781	30	50	EDEA	
CC1(C)OB(c2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])OC1(C)C	170003493	SYLRYUZTESWOSG-UHFFFAOYSA-N	338.081	1.500	30	50	EDEA	
CN(C)c1cnc(/C(O)=N/CC2(N3CCCCC3)CCOCC2)cn1	329086671	GYAMGIOORNJQEP-UHFFFAOYSA-N	347.463	1.882	30	50	EDEA	
CN1CC[C@@H]2OCCN(C(=O)C(C)(C)Oc3ccc(C#N)cc3)[C@@H]2C1	285141139	FHDQHZCNLMKNLV-SJORKVTESA-N	343.427	1.647	30	50	EDEA	
CC(=O)NCc1ccncc1O[C@H]1CCN(c2ccc(C#N)nc2)C1	952850069	XGCMITGJPAFQSS-KRWDZBQOSA-N	337.383	1.642	30	50	EDEA	
CCn1ncnc1C(=O)N1CCCC[C@@H](NC(=O)[C@](C)(C#N)CC)C1	1875359521	HEFKBQOOJOOWEF-DYVFJYSZSA-N	346.435	1.349	30	50	EDEA	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1nc(C(F)(F)F)n[nH]1	1364187216	DGOQUGXTAYXSBG-ZETCQYMHSA-N	345.306	1.735	30	50	EDEA	
CN(C)c1nccc([C@@H]2CN(/C(O)=N/Cc3ccoc3)CCO2)n1	328626651	LYBQFRNNSIWSGR-AWEZNQCLSA-N	331.376	1.623	30	50	EDEA	
CCOc1ncccc1N=C(O)N1CCO[C@@H](c2nncn2C)C1	328639774	XCGCQOJVOIDNQP-GFCCVEGCSA-N	332.364	1.228	30	50	EDEA	
CSC[C@@H](CCO)NC(=O)c1ccn(-c2cccc(C#N)c2)n1	241587943	OYHMQTTZUHPRIH-CYBMUJFWSA-N	330.413	1.588	30	50	EDEA	
Cc1ncc2c(c1C#N)CCN(C(=O)c1cnc3cnn(C)c3c1)C2	2100557295	QEXLNIWWRMUHBR-UHFFFAOYSA-N	332.367	1.742	30	50	EDEA	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]12	105392470	KHSCYOFDKADJDJ-JNNCMOEMSA-N	346.379	1.058	30	50	EDEA	
CO[C@H](C)c1noc(CN2CCCN([C@H]3CC[C@@H](C#N)C3)CC2)n1	328741521	IZPOCJYGUDMEIV-KFWWJZLASA-N	333.436	1.977	30	50	EDEA	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1CC(=O)N[C@](C)(C#N)C1CC1	257365338	NCIUHXBFARGUSH-JFIYKMOQSA-N	332.448	1.270	30	50	EDEA	
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)Cn2ccnc2)cc1	222551463	NSTSFYFPJFYADZ-HZPDHXFCSA-N	326.356	1.107	30	50	EDEA	
C=CC[C@@H](NS(=O)(=O)c1cc(Cl)c2c(c1)C[C@@H](C)O2)C(=O)O	274906483	JLQDXGVCCBPBNY-PRHODGIISA-N	345.804	1.971	30	50	EDEA	
C#CCN1C(=O)S/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O	13546589	AHWBPVDVIWSIPL-YRNVUSSQSA-N	334.309	1.979	30	50	EDEA	
CC#CC(=O)N1CCN(C(=O)[C@@H](C)Oc2ccc(CC)cc2)CC1	801159435	YHFFNSDSSWXTTA-OAHLLOKOSA-N	328.412	1.710	30	50	EDEA	
N#Cc1ccc(N2CCC[C@@](O)(Cc3nc(C4CC4)no3)C2)cn1	818144128	CKMKXQRZFNFTFS-QGZVFWFLSA-N	325.372	1.788	30	50	EDEA	
N#C[C@@H]1CN(S(=O)(=O)CC2CC2)C[C@]12C(=O)Nc1ccccc12	253392838	WXHCSSNOIUHOLY-WBMJQRKESA-N	331.397	1.072	30	50	EDEA	
Cc1nsc(N2CCN(c3ccc4nncn4n3)CC2)c1C#N	253415418	AUVWHRXKDIJOGX-UHFFFAOYSA-N	326.389	1.088	30	50	EDEA	
Cn1ncc2c1C[C@@H](C(=O)N1CC(Oc3ccc(C#N)cc3)C1)CC2	366961742	WZHZKNBIFBEOOS-AWEZNQCLSA-N	336.395	1.686	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NCC[C@H]2CCCNC2)cc1Cl	168976636	QUMJVMNAHHJBFC-LLVKDONJSA-N	327.837	1.880	30	50	EDEA	
CS[C@@H](C)CNC(=O)[C@@H]1CCC(=O)N1Cc1cccc(C#N)c1	170608446	VAPKEAFLFDREHH-WFASDCNBSA-N	331.441	1.917	30	50	EDEA	
C=CCNC(=O)CN1CCCN(C(=O)c2cccc(F)c2OC)CC1	1772819841	VKNGCTXEFXBPEP-UHFFFAOYSA-N	349.406	1.284	30	50	EDEA	
NC(=S)N1N=C(c2ccccc2)/C(=N/Nc2nccs2)C1=O	12376588	QGLVJKKLGHQUPF-YBEGLDIGSA-N	330.398	1.401	30	50	EDEA	
C=C(C)C(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21	59833756	RKFOJTMVZFAYQE-OIRVYTLQSA-N	328.361	1.502	30	50	EDEA	
C#CCCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C	263624370	PUSCFHQKEKGMRC-UHFFFAOYSA-N	328.409	1.074	30	50	EDEA	
Cc1ccc(C)c(NC(=O)NCCn2cc(C#N)c(O)nc2=O)c1	877871977	ZPUYFBMCUYDFIB-UHFFFAOYSA-N	327.344	1.259	30	50	EDEA	
N#Cc1ccnc(N2CCN(C(=O)NC3Cc4ccccc4C3)CC2)c1	273942891	KNAMRZQWUONOEI-UHFFFAOYSA-N	347.422	1.952	30	50	EDEA	
CCCCN/C(N)=N/CCNC(=O)c1cccc(Br)c1	303977134	LAVOYEHWHFVRGK-UHFFFAOYSA-N	341.253	1.883	30	50	EDEA	
CS(=O)(=O)N[C@@H]1CCCC[C@@H]1N/C(O)=N/Cc1nccs1	330751447	WXIYAIBSFFALQP-VHSXEESVSA-N	332.451	1.007	30	50	EDEA	
C#CCCC1(CCC(=O)NCCn2cc([C@H]3CCOC3)cn2)N=N1	2325886336	NSAVUPWWJWBSLC-AWEZNQCLSA-N	329.404	1.859	30	50	EDEA	
C#CCCC1(CCNC(=O)Cn2cnc(-c3ccccc3)cc2=O)N=N1	2325887385	MLLLWURXXYIKNH-UHFFFAOYSA-N	349.394	1.992	30	50	EDEA	
COc1cc(C#N)c(NC(=O)CN2CCCC[C@@H]2CCO)cc1OC	1422821	YGVLHMUQRCIFJN-CQSZACIVSA-N	347.415	1.751	30	50	EDEA	
C=CCN1C[C@@H](C(=O)N2CCC(Oc3ccncc3)CC2)CC1=O	65435834	UCOJXRCBECYVOI-AWEZNQCLSA-N	329.400	1.486	30	50	EDEA	
COC(=O)Cc1ccccc1C/N=C(/O)CCN1C(=O)CCC1=O	328589840	JTBFXTPECGZHPY-UHFFFAOYSA-N	332.356	1.398	30	50	EDEA	
CCOC(=O)CO/N=C(\C(=O)N1CC(C)(C)[C@H]1C1CC1)c1cc[nH]n1	368150773	KAGULSVHDDXWBO-KWPCUBQOSA-N	348.403	1.341	30	50	EDEA	
N#Cc1ccc(CS(=O)(=O)NC(=O)CC[C@@H]2CCCCO2)cc1	170625351	QIBFJJKBKHWGFJ-HNNXBMFYSA-N	336.413	1.854	30	50	EDEA	
COc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1	13153908	BNCMEAGMMYNBAL-UHFFFAOYSA-N	338.363	1.980	30	50	EDEA	
COC(=O)CN1CCC[C@H](CNc2ccc(C#N)cc2[N+](=O)[O-])C1	253419138	JKNXKONUFNWYMK-CYBMUJFWSA-N	332.360	1.763	30	50	EDEA	
N#Cc1nc(N2CCC(CS(N)(=O)=O)CC2)ccc1C(F)(F)F	253429517	CZNCNWHMJJUEQG-UHFFFAOYSA-N	348.350	1.477	30	50	EDEA	
C#CCN(CC#N)C(=O)[C@@H]1CCCN(C(=O)c2ccc3[nH]ncc3c2)C1	253431746	UDKOIBCYMGFMDC-OAHLLOKOSA-N	349.394	1.400	30	50	EDEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1O	252428454	FPTBVGCSCOBTBZ-JKRQANGGSA-N	338.363	1.788	30	50	EDEA	
CC#CC(=O)NCCc1ccc(S(=O)(=O)N(CC)CC)s1	253392283	NACUTEZXPGFLHM-UHFFFAOYSA-N	328.459	1.461	30	50	EDEA	
Cc1ccc(N2CC[C@@H](N[C@@H](C(N)=O)c3ccc(C#N)cc3)C2=O)cc1	170644462	NMBKFGAGUSAIDZ-QZTJIDSGSA-N	348.406	1.788	30	50	EDEA	
CNC[C@@H]1CCCN1S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	237158587	OGWOBZXGZLZQOJ-NSHDSACASA-N	347.362	1.950	30	50	EDEA	
Cc1nc(NS(=O)(=O)c2cccnc2)n(-c2ccc(C#N)cc2)n1	151526729	UOQSYBDAEDAMBU-UHFFFAOYSA-N	340.368	1.643	30	50	EDEA	
N#Cc1nccnc1N1CCN(Cc2nc(-c3ccco3)no2)CC1	65457117	FAGUQDCEWUSGNL-UHFFFAOYSA-N	337.343	1.313	30	50	EDEA	
C[C@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC[S@]1=O	1875259933	YEMSRYPBGXTPRG-RKNYENMMSA-N	346.456	1.149	30	50	EDEA	
CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3ccncc3C#N)CC2)O1	1775957548	AKYBNUQZNORQSG-DLBZAZTESA-N	328.416	1.805	30	50	EDEA	
CC(C)[C@@H]1OCCC[C@@H]1Nc1cc(N2CCO[C@@H](C#N)C2)ncn1	275482005	AAADBSMMOGYDOK-ZQIUZPCESA-N	331.420	1.821	30	50	EDEA	
Cc1noc(CN2CCCC[C@H](NC(=O)C#CC(C)(C)C)C2=O)n1	818399137	UFYGCOGBZSGLOC-ZDUSSCGKSA-N	332.404	1.425	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)O)cc1F	905190582	WIVUUYRTGSWPPL-NSHDSACASA-N	326.349	1.715	30	50	EDEA	
CC(C)N1C(=O)CC[C@H]1C(=O)Nc1nc2ccc(C#N)cc2n1C	2325760678	UNVPNMUPJGBOEC-ZDUSSCGKSA-N	325.372	1.783	30	50	EDEA	
C=CCn1cc([C@H]2CC(=O)Nc3cc4c(cc32)OCC(=O)N4C)cn1	65458126	RFVDRGFGJBJIHS-GFCCVEGCSA-N	338.367	1.898	30	50	EDEA	
Cn1cnnc1[C@H]1CN(/C(O)=N/CCc2cccc(F)c2)CCO1	328620398	GYTGMFUIMJIMAE-CQSZACIVSA-N	333.367	1.484	30	50	EDEA	
C[C@H](/C(O)=N/Cc1cccs1)N1CCO[C@H](c2nncn2C)C1	328646681	SULQMXLTIVIGQQ-YPMHNXCESA-N	335.433	1.795	30	50	EDEA	
CN(C)c1ncccc1O[C@@H]1CCN(/C(O)=N/CCn2cccn2)C1	328620922	HKNPRHFJJSYNDH-CQSZACIVSA-N	344.419	1.411	30	50	EDEA	
C[C@H]1OCCN2[C@@H]1C(=O)NC21CCN(c2ccc(C#N)cc2)CC1	333935190	JGLZEDSVEBJLMY-CJNGLKHVSA-N	326.400	1.074	30	50	EDEA	
C=CCN1C[C@@H]2CN(C(=O)c3ccc(OC)cc3C)C[C@]2(C(=O)O)C1	91649915	IGISZPFLNXJTBU-AUUYWEPGSA-N	344.411	1.648	30	50	EDEA	
N#Cc1c[nH]c2ccccc2c1=N[C@@H]1C[C@H](Cn2ccnc2)C[C@H]1O	1875398231	HWLDRZYPGCKSHS-MORSLUCNSA-N	333.395	1.976	30	50	EDEA	
C=CCNC(=O)[C@H](C)N1CCCN(C(=O)c2ccc(F)cc2C)CC1	1197885410	GFUVASVFZBLEJM-HNNXBMFYSA-N	347.434	1.973	30	50	EDEA	
CN1C[C@@H]2CC[C@H](C1)CN2C(=O)c1ccc(C#CC(C)(C)O)cc1	216895631	RJOINUUKWGICCN-AEFFLSMTSA-N	326.440	1.975	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2ccc(O[C@H]3CCNC3)nc2)N=N1	2325900772	ISUKCWRRLUZVOP-HNNXBMFYSA-N	341.415	1.794	30	50	EDEA	
CCn1nc(Cn2ccc3[nH]c(=O)c(C#N)cc3c2=O)c2ccccc21	67921489	IJGRANJMLNNFQV-UHFFFAOYSA-N	345.362	1.979	30	50	EDEA	
O=S(=O)(N1CCCCCC1)N1CSC[C@@H]1/C(O)=N/CC1CC1	328756086	TYWJDHVKAXZACT-CYBMUJFWSA-N	347.506	1.849	30	50	EDEA	
N/C(=N/CCC(=O)N1CCN(c2ccccc2)CC1)N1CCCCC1	253397714	XTCGMNNBZDCFOJ-UHFFFAOYSA-N	343.475	1.526	30	50	EDEA	
Cc1nn(C)c(C)c1[C@H]1[C@H](CNc2cnccc2C#N)CC(=O)N1C	367170268	HHQSYFLYBRHVBN-KBXCAEBGSA-N	338.415	1.935	30	50	EDEA	
N#Cc1ccccc1OCC(=O)N1CCOC[C@@H]1[C@@H]1CCC[C@@H]1O	286566985	ZWRDEYFWBFYUKX-XHSDSOJGSA-N	330.384	1.325	30	50	EDEA	
C=CC[C@@]1(C(=O)O)CCCN(c2nccc(N3CCC(O)CC3)n2)C1	91951533	CRQCUKOKEWPYHA-GOSISDBHSA-N	346.431	1.685	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(c2ncc(C#N)cc2Cl)C1	886065367	ARJIJBGBEUFPNT-OAHLLOKOSA-N	332.795	1.309	30	50	EDEA	
CC(C)c1nn(C)cc1N=C(O)N1C[C@@H](C)[C@@H](N2CCOCC2)C1	328588772	WGCZLJUVGDDIOG-HIFRSBDPSA-N	335.452	1.742	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc(=O)n(-c3cnn(C)c3)c2)N=N1	2325887413	PETIUEADBMWENV-UHFFFAOYSA-N	338.371	1.266	30	50	EDEA	
C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1	2413973	YTIKNPWFJZASCU-UHFFFAOYSA-N	341.371	1.100	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C(C)C)n(C)c1=O	10335172	CLNLOAWSOJLFHL-LLVKDONJSA-N	330.392	1.248	30	50	EDEA	
CC1=CC[C@@](C)(COS(C)(=O)=O)[C@@](C)(COS(C)(=O)=O)C1	101138299	IUMARYIVLYGYON-QWHCGFSZSA-N	340.463	1.692	30	50	EDEA	
N#Cc1cccc(CS(=O)(=O)N2CCS[C@@H]3COCC[C@@H]32)c1	134686530	DRIZIFZRGLDWLA-LSDHHAIUSA-N	338.454	1.594	30	50	EDEA	
C=CCc1cc(CN2CCNC(=O)[C@@H]2CC(=O)NC)ccc1OCC	55196098	VNJYRIZOSMCYRH-INIZCTEOSA-N	345.443	1.250	30	50	EDEA	
C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@@H]1CC[C@H](C#N)C1	424973520	YEAXAZSBVXFBNB-SDDRHHMPSA-N	339.392	1.301	30	50	EDEA	
COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(OC)c([N+](=O)[O-])c1	170008381	SFONRRZIMHBWFY-UHFFFAOYSA-N	337.137	1.689	30	50	EDEA	
Cc1nc([C@@H]2CN(/C(O)=N/Cc3noc4c3CCCC4)CCO2)no1	329705291	KEPFOMQXEQLFQQ-AWEZNQCLSA-N	347.375	1.732	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)c1ccncc1C#N	376488910	UAURMLQBONEOOO-GJZGRUSLSA-N	328.395	1.736	30	50	EDEA	
COCCN1C(=O)N[C@@H]2CN(c3c(F)cc(C#N)cc3F)CC[C@@H]21	299743860	PNQYMBHDVAQQRL-KGLIPLIRSA-N	336.342	1.455	30	50	EDEA	
C#CC[C@H]1CCCN(c2nnnn2CCC(=O)N2CCCCC2)C1	952878132	AFXQSWGKOHYYBJ-HNNXBMFYSA-N	330.436	1.315	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2CCC(=O)N[C@H]2[C@H]2CCCO2)N=N1	952882874	YSEICFHUGURTFC-XJKCOSOUSA-N	332.404	1.285	30	50	EDEA	
C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)C[C@H]1CO	275239502	FFVKNKYDVQQPLT-KOLCDFICSA-N	348.346	1.826	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC3(CC2)COC(=O)O3)c1	1506429507	VCSLKHYZDAHREG-UHFFFAOYSA-N	343.379	1.951	30	50	EDEA	
NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1	4905373	DILBMKTUHQVRBL-FPLPWBNLSA-N	346.364	1.871	30	50	EDEA	
Cn1ccnc(N2CCC[C@H](/N=C(/O)CCc3ccoc3)C2)c1=O	328624806	CPCLODAZVUNXTP-AWEZNQCLSA-N	330.388	1.931	30	50	EDEA	
N#Cc1ccc(CNC(=O)c2cc(N3CCOCC3)ccn2)c(F)c1	130746515	FKGSVGKQIWCKDG-UHFFFAOYSA-N	340.358	1.859	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2cc3c(nc2O)CCN(C)C3)N=N1	2325886331	MZCVDZCQNKVCAP-UHFFFAOYSA-N	341.415	1.747	30	50	EDEA	
O=C(NC[C@H]1CCCN(Cc2ccc(C#CCO)cc2)C1)C(F)F	67741802	JSPQZKXWSRUHPY-MRXNPFEDSA-N	336.382	1.624	30	50	EDEA	
N#Cc1cc(N2CCC[C@@H](O)C2)cc(N2CCC[C@@H](O)C2)c1[N+](=O)[O-]	229721821	WHOAYUNKVDPIHU-HUUCEWRRSA-N	346.387	1.389	30	50	EDEA	
CN(C)c1nccc([C@@H]2CN(C(=O)c3sccc3C#N)CCO2)n1	328644390	ZGNZSYRYKCCSIH-ZDUSSCGKSA-N	343.412	1.689	30	50	EDEA	
N=C(O)c1cccc(C/N=C(/O)N[C@@H]2CCO[C@@]3(CCOC3)C2)c1	329096139	BPLUQKDZFOEGLF-PBHICJAKSA-N	333.388	1.912	30	50	EDEA	
C[C@H]1CN(c2nccnc2C#N)CCN1Cc1ccccc1[N+](=O)[O-]	155625698	HBZDXWWNCLQANC-ZDUSSCGKSA-N	338.371	1.967	30	50	EDEA	
N#Cc1cccnc1NC[C@@H]1CCN([C@H](C(N)=O)c2ccccc2)C1	225218710	PIGJNFIRBBJHHK-YOEHRIQHSA-N	335.411	1.914	30	50	EDEA	
CN1CCCN(C)C2(CCN(C(=O)c3cccc(C#N)c3)CC2)C1	299759715	OLXCWOZKZORRRM-UHFFFAOYSA-N	326.444	1.800	30	50	EDEA	
CO[C@H]1C[C@@H](CNc2cc(C#N)cnn2)N(c2cc(C)ncn2)C1	952890450	UIGGSEHLWAHSNR-KBPBESRZSA-N	325.376	1.153	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(Cc2ccc(C#N)c(F)c2)C1	886089091	XDLGAQCNUHFSKW-KRWDZBQOSA-N	329.379	1.395	30	50	EDEA	
CC1(C)OB(c2ccc(C(=O)NC[C@@H]3CCCO3)cc2)OC1(C)C	169746082	ARPZLVWOFIPRHY-HNNXBMFYSA-N	331.221	1.895	30	50	EDEA	in-vitro
C=CCN1CC[C@H](n2cnc3c(sc4ncccc43)c2=O)C1=O	641496319	ICELHAMMSYMKHZ-NSHDSACASA-N	326.381	1.966	30	50	EDEA	
Cc1cc(CN2CCN(/C(O)=N/[C@H](C)[C@@H]3CCCOC3)CC2)on1	329404890	ZBLIJOUSJMXPDC-HUUCEWRRSA-N	336.436	1.830	30	50	EDEA	
C=CCN1C(=O)NC(=O)/C(=C\c2cnc(-c3ccccc3)nc2)C1=O	4754641	SXCDGGDEQXUEQU-NTEUORMPSA-N	334.335	1.791	30	50	EDEA	
COCC1(C)CCN(/C(O)=N/C[C@@H]2CCCS(=O)(=O)C2)CC1	329385552	SBBXJPRSJBJAJT-ZDUSSCGKSA-N	332.466	1.474	30	50	EDEA	
N#Cc1cc2c(nc1N1CCC[C@@H](N3CCNCC3=O)C1)CCCC2	333909424	KWDLUNIOWRUYEC-MRXNPFEDSA-N	339.443	1.233	30	50	EDEA	
N#C[C@@H]1COCCN1C(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1	178640742	WACQLBPYZNEHFW-LLVKDONJSA-N	329.234	1.978	30	50	EDEA	
COC(=O)/C=C/CCNC(=O)[C@@H]1CCCN1c1ccc(C#N)cc1	1875311533	DLRDTYDFOUJEAK-MRKPZDFFSA-N	327.384	1.763	30	50	EDEA	
Cc1ccncc1NC(=O)Cc1cc(C#N)cc(O[C@@H]2CC(=O)N2)c1	1875386925	FOACOGDXINRMHQ-GOSISDBHSA-N	336.351	1.668	30	50	EDEA	
CCn1cc(C(=O)NCC2[C@H]3CN(Cc4cccc(C#N)c4)C[C@H]23)cn1	977945744	YUZAPXDQNKNHSL-RTBURBONSA-N	349.438	1.882	30	50	EDEA	
Cc1cc(=O)[nH]cc1C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1	130157117	XSTMKXQKSPXAJV-INIZCTEOSA-N	336.395	1.534	30	50	EDEA	
CCCCN1C(=O)c2ccc(C(=O)N3CCOC[C@H]3C#N)cc2C1=O	266064403	GZLPNFSSSLVUMR-CYBMUJFWSA-N	341.367	1.447	30	50	EDEA	
COc1cc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)CCC3)cc(OC)c1	100915686	VAWVKHUGLXNXKJ-ZDUSSCGKSA-N	344.367	1.786	30	50	EDEA	
Cc1noc(C)c1CN1C[C@@H](F)C[C@H]1CNc1cnc(C#N)cn1	349033162	GWGWCXVUFMUFFW-JSGCOSHPSA-N	330.367	1.978	30	50	EDEA	
CC1CCC2(CC1)OC[C@H](C/N=C(/O)N[C@@H](C)CS(C)(=O)=O)O2	328587028	BCLIPXUQGDRGAK-FMPXUHTOSA-N	348.465	1.245	30	50	EDEA	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCOC[C@@H](C)C1	374364009	FLCKHMHPCWSGFW-LBPRGKRZSA-N	341.415	1.645	30	50	EDEA	
C=CCn1c(SC/C=C(/C)Cl)nc2c1c(=O)n(C)c(=O)n2C	287474	ZUJBCLRDXXFKQG-TWGQIWQCSA-N	340.836	1.854	30	50	EDEA	
CCn1nc2c(c1C(=O)N1CCN(CCC#N)CC1)C[C@@H](C)O[C@H]2C	1857528247	FSHFILIJWYPASZ-KGLIPLIRSA-N	345.447	1.597	30	50	EDEA	
CC(C)(C)OC(=O)N1CCN(/C(N)=N/[C@@H]2C[C@@H]3OCCC[C@H]32)CC1	249837186	MYFDFFQTLLIMPN-MJBXVCDLSA-N	338.452	1.421	30	50	EDEA	
Cn1cncc1C(O)=Nc1cnn(Cc2nnc3n2CCCC3)c1	329688462	VLPFVQRNHNIACG-UHFFFAOYSA-N	326.364	1.229	30	50	EDEA	
CCO[C@H]1C[C@@H](O)C12CCN(C(=O)CNc1ccc(C#N)cc1)CC2	151335956	YKSWGNHZTUOOEO-SJORKVTESA-N	343.427	1.749	30	50	EDEA	
N#Cc1ccccc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCN)C1	72475770	UUBWXADHDDKFHG-DOTOQJQBSA-N	340.427	1.360	30	50	EDEA	
N#Cc1cc2c(nc1N1CC[C@H](S(=O)(=O)NC3CC3)C1)CCC2	370976380	OGYGNIWXGATMBL-AWEZNQCLSA-N	332.429	1.102	30	50	EDEA	
COCc1ccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)o1	97394157	RDPZQZMNFAINAR-UHFFFAOYSA-N	326.356	1.655	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(C)[C@@H](c3nccn3C)C2)N=N1	952880752	HTVQJYHMJHXROV-CQSZACIVSA-N	328.420	1.591	30	50	EDEA	
C[C@@H](NC(=O)Nc1ccn(CC(=O)N(C)C)n1)c1ccc(C#N)cc1	263751218	WJITZWYPKHFIBI-GFCCVEGCSA-N	340.387	1.726	30	50	EDEA	
Cc1ccn(CC(=O)Nc2cc(C(C)(C)C)nn2C)c(=O)c1C#N	163832252	GXEKSWHOHSBHQL-UHFFFAOYSA-N	327.388	1.698	30	50	EDEA	
CS(=O)(=O)N[C@@H]1CCN(c2cccc(Br)c2C#N)C1	408467602	LSOVVKLELNZLEK-SECBINFHSA-N	344.234	1.449	30	50	EDEA	
N#Cc1ccccc1OCCN1CCC[C@H]1c1nc(C(N)=O)no1	328638549	PDGBOVGIQUBZRR-LBPRGKRZSA-N	327.344	1.256	30	50	EDEA	
C[C@@H](O)c1cn(CC(=O)N2CC=C(c3ccc(C#N)cc3)CC2)nn1	371415015	OFCSTFJQMACEJB-CYBMUJFWSA-N	337.383	1.519	30	50	EDEA	
CO[C@H]1C[C@@H](CN(C)S(=O)(=O)c2ccc(C#N)cc2C)N(C)C1	285145631	SISYRHWEFGWLFR-GJZGRUSLSA-N	337.445	1.206	30	50	EDEA	
N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CCCN(C(N)=O)C2)CC1	91411007	GVMGDDCOYDJGOL-HNNXBMFYSA-N	340.427	1.861	30	50	EDEA	
CC(=O)N1C[C@@H](NC(=O)c2c[nH]c(C#N)c2)CC[C@H]1C(F)(F)F	886035891	OZLVHESJNHFCRI-JQWIXIFHSA-N	328.294	1.558	30	50	EDEA	
CCN1C[C@]2(C[C@@H](O)[C@H](Nc3nc(C)cc(C#N)n3)C2)[C@H]1C(C)C	888099371	WLTZAKCJXLUDNV-KONPQCLYSA-N	329.448	1.938	30	50	EDEA	
COc1cc(C#N)ccc1OCCCC(=O)N1C[C@@H](O)C2(CC2)C1	368745441	DUTRPZYOZVCVLL-MRXNPFEDSA-N	330.384	1.709	30	50	EDEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)C(=O)[C@]12C	100016127	CUCUKLJLRRAKFN-BBATYDOGSA-N	344.319	1.500	30	50	EDEA	biogenic,in-vivo
CSc1ncc(CN2CCN(c3ccc(C#N)cn3)CC2)cn1	218681773	SSPRSUUWUVYYRZ-UHFFFAOYSA-N	326.429	1.787	30	50	EDEA	
COC(=O)[C@@H]1CC12CCN(/C(O)=N/CC1([S@@](C)=O)CCC1)CC2	328600547	YMQKVVOMDVTIAP-DAOPMYJZSA-N	342.461	1.477	30	50	EDEA	
N#Cc1cccc([C@H]2CN(C(=O)Cc3ccccc3C(N)=O)CCO2)c1	372844463	CMIODQPHMFWANA-GOSISDBHSA-N	349.390	1.800	30	50	EDEA	
C=CC[C@@]1(C(=O)O)CCCN(c2cc(N)nc(N3CCOCC3)n2)C1	91350746	SGESFCTYYIQOKK-QGZVFWFLSA-N	347.419	1.143	30	50	EDEA	
CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cccc(C#N)c1)C2	91469011	OKVWRKITCBZVMB-IAGOWNOFSA-N	348.472	1.261	30	50	EDEA	
Cc1ccc(C#N)c(N2CCCN(C(=O)Cc3cccnc3)CC2)n1	1057127331	ONRQZVAMJZRCCL-UHFFFAOYSA-N	335.411	1.938	30	50	EDEA	
C#CCN(C)C(=O)[C@@H](NC(=O)c1cc(Cl)ccc1Cl)[C@@H](C)O	888099844	ZBGWNLVQDGNHCJ-RNCFNFMXSA-N	343.210	1.564	30	50	EDEA	
CN(C(=O)CN1CCC[C@@H]1[C@H]1COCC[C@@H]1O)C1(C#N)CCCCC1	407965564	WBXRMQUFQCLBQG-ZACQAIPSSA-N	349.475	1.533	30	50	EDEA	
CCC[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1C#N	132312949	KSZAMEGBZVDORH-GFCCVEGCSA-N	341.820	1.501	30	50	EDEA	
C=CCSCCNC(=O)NCc1cn(C(C)(C)C)c(=O)nc1O	915204537	DFXRKGNSQWOEHV-UHFFFAOYSA-N	340.449	1.422	30	50	EDEA	
COc1ccc(-c2csc(C3=C(N)N(CCO)CC3=O)n2)cc1	218316958	ZUFVWEWMWDIOLN-UHFFFAOYSA-N	331.397	1.323	30	50	EDEA	
N#Cc1cc(F)c(N2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)c(F)c1	284768514	PKBKSLBYSPSURH-BLLLJJGKSA-N	335.354	1.943	30	50	EDEA	
C[C@H](C(O)=Nc1ccc(Cl)cn1)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1	329156284	CPUAQNDFZIBZQG-JFGNBEQYSA-N	343.836	1.830	30	50	EDEA	
N#C[C@@H]1COCCN1C(=O)c1cc(Br)cc([N+](=O)[O-])c1	178230067	YYRPMIFHNGEFOR-LLVKDONJSA-N	340.133	1.722	30	50	EDEA	
N#Cc1ccc(-c2nc(CC(N)=O)nn2C2Cc3ccccc3C2)cn1	96153273	ALJNXPXAKZLKRJ-UHFFFAOYSA-N	344.378	1.579	30	50	EDEA	
C[C@H](Oc1ccccc1C#N)C(=O)N(C)Cc1cnn2c1CNCC2	952889599	BYFYNLMJIRKQRI-ZDUSSCGKSA-N	339.399	1.284	30	50	EDEA	
C#CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1CCc1ccccc1	15074812	SMQJOFJPGPMKDK-SFHVURJKSA-N	339.439	1.067	30	50	EDEA	
CNS(=O)(=O)c1ccc(C/N=C(/O)[C@@]23CCC[C@@H]2CNC3)cc1	328587796	IDCYTKLQBONIDI-CZUORRHYSA-N	337.445	1.441	30	50	EDEA	
C#CCCC1(CCNC(=O)Cn2nc(-c3ccccc3)oc2=O)N=N1	2325887510	YGPSAHYGPVIMLU-UHFFFAOYSA-N	339.355	1.585	30	50	EDEA	
C=CC(=O)N(CC)CC(=O)N1CCN(c2ccc(F)cc2C#N)CC1	913760550	LQWLCTDCMJDCKK-UHFFFAOYSA-N	344.390	1.380	30	50	EDEA	
Cn1ncc(/C(O)=N/C2CC(N(CC(=O)O)CC3CC3)C2)c1C1CC1	328643076	RHMHJFGMUHXVBP-UHFFFAOYSA-N	346.431	1.930	30	50	EDEA	
CC[C@H]1OCCC[C@@H]1C(=O)N1CCN(c2ccc(C#N)nc2)CC1	283952678	ZRPQITDTBQFMFZ-DLBZAZTESA-N	328.416	1.807	30	50	EDEA	
C[C@H]1CN2CCC[C@@H]2CN1C(O)=Nc1ccc2c(c1)OCC(=O)N2C	328588323	NVPMVSQIIBHJGA-GXTWGEPZSA-N	344.415	1.756	30	50	EDEA	
C=CCN1C[C@H](C(=O)NCCCN2CCCc3ccccc32)CC1=O	820474859	OCJKAWHWPOXXHL-QGZVFWFLSA-N	341.455	1.980	30	50	EDEA	
CCc1nnc([C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)CCO2)o1	275356778	UYLRZYMUYPDRRC-CYBMUJFWSA-N	348.384	1.266	30	50	EDEA	
COC[C@H](/N=C(/O)N[C@H](c1nc(C)no1)C1CCOCC1)C1CC1	328639243	WUDQHECKLFRRTN-KBPBESRZSA-N	338.408	1.774	30	50	EDEA	
CC/N=C(/NC[C@H]1C[C@H]2CC[C@H]1O2)N[C@@H]1CCCN(CCOC)C1	253426772	OWKUGYPODRNDIQ-QBPKDAKJSA-N	338.496	1.220	30	50	EDEA	
Cc1cnc([C@H](C)/N=C(/O)N2CCO[C@@](C)(c3cnn(C)c3)C2)o1	329456536	QGLRXUYPFLGMBN-BLLLJJGKSA-N	333.392	1.939	30	50	EDEA	
COc1ccc([C@H](NC(=O)c2ccc(C#N)nc2)[C@H]2C[C@@H](O)C2)cn1	222418774	KPCMGABONDWCGC-QRTARXTBSA-N	338.367	1.599	30	50	EDEA	
CC(C)[C@H]1CN(c2cnccn2)C[C@@H]1NC(=O)C1(C#N)CCOCC1	91678739	NYIAKQQEVGBVJH-CABCVRRESA-N	343.431	1.374	30	50	EDEA	
Cc1nc(CN2CC[C@@H](Nc3cccc(C#N)n3)[C@H](O)C2)cs1	299756182	JDTQPQHBXAYBHK-HUUCEWRRSA-N	329.429	1.766	30	50	EDEA	
C=CCN1CC[C@@H](CNC(=O)N(CCO)Cc2ccccc2F)C1	584899965	GEECOLSIVWJXON-HNNXBMFYSA-N	335.423	1.838	30	50	EDEA	
CS(=O)(=O)c1cccc([C@H](NC(=O)[C@H]2CO2)c2ccccc2)c1	1875373254	WYXWUURZQAQRCE-HZPDHXFCSA-N	331.393	1.695	30	50	EDEA	
CC[C@@H](O)c1cn([C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)nn1	881338279	DOCIRHDAUCQSMP-HZPDHXFCSA-N	325.372	1.961	30	50	EDEA	
Cc1nc(N2CCC[C@@](O)(Cc3nncn3C)C2)c(Cl)cc1C#N	886065696	QECSCSJLNKKFHE-MRXNPFEDSA-N	346.822	1.618	30	50	EDEA	
CCc1nnc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)CCO2)o1	275356780	UYLRZYMUYPDRRC-ZDUSSCGKSA-N	348.384	1.266	30	50	EDEA	
N#Cc1cc(C(=O)NCCc2nnc3n2CCCCC3)ccc1F	278790462	YKOSMKOZFIKUPR-UHFFFAOYSA-N	327.363	1.988	30	50	EDEA	
C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)C(=O)NC1=S	2493640	ARMAXEAARDLSGP-DHZHZOJOSA-N	332.381	1.517	30	50	EDEA	
N#Cc1ccc(CNS(=O)(=O)c2ccc(CCC(=O)O)cc2)nc1	806566416	FPIZIMKFPWOYBQ-UHFFFAOYSA-N	345.380	1.449	30	50	EDEA	
C[C@@H](O)[C@@H]1CCN(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)C1	612362575	FPQVJLKQSXCUJY-UKRRQHHQSA-N	343.431	1.334	30	50	EDEA	
C[C@H](CC(=O)N1CCN(c2cccc(C#N)c2)C(=O)C1)n1cccn1	82161588	RWQYLLDPPQHTAB-CQSZACIVSA-N	337.383	1.581	30	50	EDEA	
O=C(N[C@@H]1CCCN(C(=O)[C@H]2CO2)C1)c1ccc(C(F)(F)F)cc1	1875372330	CZJXTIMANBVWBE-CHWSQXEVSA-N	342.317	1.825	30	50	EDEA	
C[C@@H](C#N)CN(c1ncnc2c1ncn2C[C@@]1(O)CCOC1)C1CC1	888097955	VILNRCHYKBTNMQ-SJCJKPOMSA-N	342.403	1.106	30	50	EDEA	
N#CC1(NC(=O)CN2CCOC[C@@H]2[C@H]2CCC[C@H]2O)CCCCC1	408042921	NHHKXHIKVFLFCI-BZUAXINKSA-N	335.448	1.191	30	50	EDEA	
CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1	194308173	WAJQPPZVRHOWBU-UHFFFAOYSA-N	325.376	1.524	30	50	EDEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cccc(OC)c1	16527326	BIUXZEVTMVMYQA-ZXIHIIQKSA-N	343.379	1.951	30	50	EDEA	
N#Cc1ccsc1N1CC[C@@H](N2CCC[C@@H](CCC(N)=O)C2)C1=O	222088742	IRAUCFQQRKKRCL-GXTWGEPZSA-N	346.456	1.703	30	50	EDEA	
N#C[C@@H]1CN(/C(O)=N/C[C@@H]2CCCS2(=O)=O)C[C@H]1c1ccccc1	330227224	UWDJIMTWNIGSJM-PMPSAXMXSA-N	347.440	1.717	30	50	EDEA	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	1576284	FATJLEZSGFVHQA-CABZTGNLSA-N	328.365	1.533	30	50	EDEA	
CC(C)(C)OC(=O)N[C@@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1	100362607	JPEHHKZULQJYEW-CQSZACIVSA-N	348.355	1.860	30	50	EDEA	
C=CCN(Cc1ccccn1)C(=O)CCn1c(C)cc(C)nc1=O	55393349	GIQIDRGEMNFKKH-UHFFFAOYSA-N	326.400	1.860	30	50	EDEA	
N#C[C@@H]1COCCN1C(=O)[C@@H]1CCCN(C(=O)NC2CCCC2)C1	253431149	OHYYFJLENZJBAF-UKRRQHHQSA-N	334.420	1.102	30	50	EDEA	
CC(=O)NC(C)(C)/C(N)=N/OCC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2	242273664	YEWBFEYJTMTEMU-DOERSZECSA-N	338.452	1.131	30	50	EDEA	
C#CCNC(=O)CN1CCCN(C(=O)C2CCC(F)(F)CC2)CC1	130304100	CGVXXMXMRIUHKS-UHFFFAOYSA-N	341.402	1.096	30	50	EDEA	
C=CCN(C(=O)Cc1nc(C)sc1C)[C@@H]1CCS(=O)(=O)C1	178121559	ADTTYGAMFKYDBY-GFCCVEGCSA-N	328.459	1.504	30	50	EDEA	
C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)c1ncccc1O	82107778	NVZMSBKQQNMMKE-GFCCVEGCSA-N	336.351	1.536	30	50	EDEA	
Cc1c(C(=O)N2CCN(c3ncccc3C#N)CC2)cnc2ccnn12	97546667	LFVWQLVKJPAVQE-UHFFFAOYSA-N	347.382	1.267	30	50	EDEA	
CC(C)(C)OC(=O)N1CC(C#CC(=O)N2CC[C@@]3(CCOC3)C2)C1	1875335447	KYHWHEMPIJFIOF-GOSISDBHSA-N	334.416	1.496	30	50	EDEA	
C[C@@H]1C(=O)NCCCN1S(=O)(=O)c1cccc(Cl)c1C#N	190983428	PCLOLLZMPUJDBB-SECBINFHSA-N	327.793	1.111	30	50	EDEA	
Cc1cc(C[C@@H]2CN(c3nc4c(cc3C#N)CCCC4)C[C@@H]2O)n[nH]1	1704338997	BBAWPYZAJBXNLF-QAPCUYQASA-N	337.427	1.903	30	50	EDEA	
O=C(NCC/N=C(/O)N1CC[C@@H](C2CCOCC2)C1)c1ccco1	328586516	YEOSUJOXFRSSGK-CQSZACIVSA-N	335.404	1.672	30	50	EDEA	
CCN1CC[C@@H](C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)C1	253419578	CMOHUKNQYOPKJL-AWEZNQCLSA-N	339.484	1.196	30	50	EDEA	
CCC#CCN1CCCn2nc(CCC(=O)N3CCOCC3)cc2C1	82156286	DBFOGDIMOMSCPB-UHFFFAOYSA-N	344.459	1.294	30	50	EDEA	
CCn1nccc1[C@@H]1OCC[C@H]1CNC(=O)c1ccnc(C#N)c1	299747832	FHCZPOIMIZIJBA-XJKSGUPXSA-N	325.372	1.677	30	50	EDEA	
Cc1cc(S(=O)(=O)N[C@H](CC(=O)O)c2ccccn2)ccc1C#N	1875264271	NVMPEBUCNDXEAR-OAHLLOKOSA-N	345.380	1.756	30	50	EDEA	
N#Cc1ccc2ncc(CN[C@@H]3C[C@H](Cn4ccnc4)C[C@H]3O)n2c1	1875399442	CHPFQWLDDDAQQM-USXIJHARSA-N	336.399	1.332	30	50	EDEA	
Cn1ccnc1CN1C[C@@H](F)C[C@H]1CNC(=O)c1ccc(C#N)cc1	275845153	WKMVAXBNYLQWOX-HOTGVXAUSA-N	341.390	1.634	30	50	EDEA	
CS(=O)(=O)N[C@@H]1CCC[C@H]1C/N=C(/O)[C@@H]1C[C@H]1c1cccnc1	328587834	ACXIJQDUMOCVHF-BYNSBNAKSA-N	337.445	1.860	30	50	EDEA	
CCn1cnnc1[C@H]1CN(C(=O)c2ccc(C#N)cc2C)CCO1	328628767	OBRLMIKJMMWUIB-OAHLLOKOSA-N	325.372	1.692	30	50	EDEA	
N#Cc1cccc(N2CCN(c3ncc(Br)cn3)CC2)n1	339218778	MCSXPRLAFGLHBW-UHFFFAOYSA-N	345.204	1.832	30	50	EDEA	
NC(N)=NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	20230941	WTARQWCVVSWPSK-UHFFFAOYSA-N	335.229	1.686	30	50	EDEA	
Cc1ncc(N=C(O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)s1	328765049	DWQHVVUPVZKEFG-ZJUUUORDSA-N	343.430	1.075	30	50	EDEA	
O=C(CC1=C(c2ccccc2)CCC1=O)NC1CCS(=O)(=O)CC1	670452418	WXXIQHNOLZRBLG-UHFFFAOYSA-N	347.436	1.887	30	50	EDEA	
CCc1nc([C@H](C)N(C)C[C@H](C)NC(=O)c2cc(C#N)c[nH]2)n[nH]1	1445690417	RSOCTSNRFTZISA-QWRGUYRKSA-N	329.408	1.378	30	50	EDEA	
N#Cc1cnc(NC[C@H]2CCn3ncc(C(N)=O)c3C2)c(Cl)c1	275550497	NHNJSZHWRSSZSM-VIFPVBQESA-N	330.779	1.577	30	50	EDEA	
C=C(C)CNC(=O)C[C@H]1C(=O)NCCN1Cc1cccc(OC)c1	12000827	MWZXFDYVPNVEPA-INIZCTEOSA-N	331.416	1.078	30	50	EDEA	
CCNS(=O)(=O)c1ccc(N/C(S)=N\C[C@H]2CCCO2)cc1	13544971	IFNZQRRLTADPGF-GFCCVEGCSA-N	343.474	1.862	30	50	EDEA	
C=CCNC(=O)CN1CCC[C@@]2(CCc3cnc(N(C)C)nc32)C1	1704299184	NWYJJRZOJXSLTL-GOSISDBHSA-N	329.448	1.125	30	50	EDEA	
COCc1cc(C)nc(SCC(=O)NC[C@@H]2CCCO2)c1C#N	4418061	UHLIAGTWZMGOMN-ZDUSSCGKSA-N	335.429	1.795	30	50	EDEA	
COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/C[C@H](C)OC	328602150	AMGZSCXOOAZABS-YDHLFZDLSA-N	325.409	1.989	30	50	EDEA	
CCN1CCN(/C(O)=N/CC2(OC)CCC2)C[C@@H]1c1nccn1C	328640202	XICCADDKLYYQEL-CQSZACIVSA-N	335.452	1.582	30	50	EDEA	
Cc1noc(C/N=C(/O)N2CC[C@H](Oc3cccnc3N(C)C)C2)n1	328619597	GBXDZTACZZJCNR-LBPRGKRZSA-N	346.391	1.406	30	50	EDEA	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCC[C@H](Nc2ccccc2)C1	240626749	HIZWTPLQUFQEHU-ZBFHGGJFSA-N	336.461	1.899	30	50	EDEA	
Cc1nn(C)c2ncc(NC(=O)NC3CCN(CC#N)CC3)cc12	609339422	PKPKWUGJAIOLFQ-UHFFFAOYSA-N	327.392	1.386	30	50	EDEA	
CN1CCN(C(=O)c2cc(F)cc(C#N)c2)C[C@@]12CCNC(=O)CC2	91270101	PEVCLNZDCCBHHW-GOSISDBHSA-N	344.390	1.124	30	50	EDEA	
C[C@H]1CCCN(S(=O)(=O)c2ccc(CNC(=O)[C@@H]3CO3)cc2)C1	1875372397	FEUNMUJBRNMUAA-WFASDCNBSA-N	338.429	1.122	30	50	EDEA	
CCc1nnc(C[C@@H]2CC[C@H](NC(=O)C#CC3CCOCC3)C2)o1	1775957604	DDHMQEPPFBJVAW-CABCVRRESA-N	331.416	1.889	30	50	EDEA	
CN(C[C@@H](C#N)CCC#N)C[C@@H]1C[C@H](F)CN1Cc1nccn1C	276352605	HVHXORWFAOYJBB-PMPSAXMXSA-N	332.427	1.708	30	50	EDEA	
Cc1ccn(CC(=O)NCc2cnn(-c3ccccc3)c2)c(=O)c1C#N	170596982	LJVLUSFPLILIDQ-UHFFFAOYSA-N	347.378	1.531	30	50	EDEA	
CCCC[C@@H]1C(=O)N(C)CCN1S(=O)(=O)c1ccc(C#N)cc1	77437321	FPCHOVVSSWCKJY-OAHLLOKOSA-N	335.429	1.580	30	50	EDEA	
N#C[C@@H]1N(C(=O)[C@H]2CCn3cncc3C2)CCC[C@@]12CCCCO2	329865923	AQTGELYRDKXUCJ-ZVZYQTTQSA-N	328.416	1.899	30	50	EDEA	
CN(C)c1cnc(/C(O)=N/[C@@H]2CCC(O)=N[C@@H]2[C@@H]2CCCO2)cn1	330226380	OSVZURIPKKEMAX-GMXABZIVSA-N	333.392	1.514	30	50	EDEA	
C=CCNc1ncnc2c1CCN(C(=O)c1cnn3ccccc13)CC2	72463701	IIMCEQKLAFMWPX-UHFFFAOYSA-N	348.410	1.963	30	50	EDEA	
N#C[C@@H](NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1)C1CC1	245503800	IWDZOBZDWJQANY-HZPDHXFCSA-N	347.440	1.648	30	50	EDEA	
C=CCN1C[C@H]2CN(C(=O)CCc3cccc(F)c3)C[C@@]2(C(=O)O)C1	248172918	TZSBHMVBTZAVMK-KXBFYZLASA-N	346.402	1.789	30	50	EDEA	
CCN1C[C@]2(C[C@@H](O)[C@H](Nc3nc(C)cc(C#N)n3)C2)[C@@H]1C(C)C	888099370	WLTZAKCJXLUDNV-CBZIJGRNSA-N	329.448	1.938	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1ccnn1C)c1cnc(C#N)cn1	275839499	VXDBJPKZGIYSEB-WFASDCNBSA-N	329.383	1.131	30	50	EDEA	
C=C(C)CN(C)S(=O)(=O)c1ccc(OC)c(C(=O)O)c1OC	645986059	ASVKDNFHNVZYKY-UHFFFAOYSA-N	329.374	1.599	30	50	EDEA	
C=CCn1c(S(=O)(=O)CCC2C[C@H](C)C[C@@H](C)C2)n[nH]c1=O	225683680	OIGXFMTUVNBMGY-VXGBXAGGSA-N	327.450	1.994	30	50	EDEA	
CN(C)c1nc2cc(NC(=O)N3CCN(CC#N)CC3)ccc2o1	1201755036	PJQDAYHVSHWHLW-UHFFFAOYSA-N	328.376	1.567	30	50	EDEA	
C=CC[C@@H]1NC(=O)N(c2nnn(Cc3ccccc3F)c2C)C1=O	1120089871	ARBRVKBAVATKKA-ZDUSSCGKSA-N	329.335	1.775	30	50	EDEA	
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1	24610898	LFNFZTKIZLMPBX-UHFFFAOYSA-N	336.457	1.839	30	50	EDEA	
CCc1ncc(/C(O)=N/C2CCN(c3nccn(C)c3=O)CC2)s1	328654997	XXMJJSAIPDKBDB-UHFFFAOYSA-N	347.444	1.773	30	50	EDEA	
CN(C)c1ncccc1O[C@@H]1CCN(C(=O)c2ccc(C#N)cn2)C1	328635976	VFRSLTCDTBQTMB-CQSZACIVSA-N	337.383	1.708	30	50	EDEA	
CS(=O)(=O)N1CCC(C(O)=Nc2c[nH]nc2-c2ccccn2)CC1	330270261	TWBGXHWZLKIQKK-UHFFFAOYSA-N	349.416	1.731	30	50	EDEA	
Cc1cc(=O)[nH]cc1C(=O)N[C@H]1CCCN(c2ccccc2C#N)C1	129359342	HDQCWKYWMGPSDT-HNNXBMFYSA-N	336.395	1.954	30	50	EDEA	
CCn1cc(CN2C[C@@H]3CC[C@H](C2)N(CCOC)C3=O)cc1C#N	91877214	ONTYBLADMGSMBU-JKSUJKDBSA-N	330.432	1.449	30	50	EDEA	
N#Cc1ccc(N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cn1	267391755	NQKVQQMHQKGFSA-UHFFFAOYSA-N	345.410	1.801	30	50	EDEA	
C=CCN1C[C@@H](C(=O)N(C)Cc2nnc(-c3ccccc3)o2)CC1=O	820474850	MQEHFUGMGOMQCM-AWEZNQCLSA-N	340.383	1.730	30	50	EDEA	
CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95713698	PYIDGJJWBIBVIA-UYTYNIKBSA-N	348.480	1.724	30	50	EDEA	in-vitro
C[C@H]1CN(C(=O)NCCc2cccc(C#N)c2)C[C@@H]1N1CCOCC1	366981626	MUJGEASXRHHYQI-YJBOKZPZSA-N	342.443	1.463	30	50	EDEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccncc1	19928026	OMZWRPLTYLEIME-HNNXBMFYSA-N	341.367	1.815	30	50	EDEA	
N#Cc1cnn2c(O)cc(CN(CCO)CC3CCCCC3)nc12	2325771659	CWOLEZVJYGXKRJ-UHFFFAOYSA-N	329.404	1.681	30	50	EDEA	
N#Cc1cc(Cl)ccc1-n1ccc(NCC(=O)N2CCOCC2)n1	253426553	SNCWMHYJDVZGNX-UHFFFAOYSA-N	345.790	1.668	30	50	EDEA	
C[C@@H]1CC[S@](=O)CCN1S(=O)(=O)c1ccc(F)c(C#N)c1	239672588	BTYHUKKOAXBHMA-SBKAZYGRSA-N	330.406	1.229	30	50	EDEA	
COc1ncc(CN2CCN(Cc3ccc(C#N)cc3)CC2)c(C)n1	337130962	KGPJTXGKXKCYTH-UHFFFAOYSA-N	337.427	1.983	30	50	EDEA	
N#Cc1ncn(Cc2nnnn2-c2ccc(OC(F)F)cc2)c1C#N	180420376	ZWPORUGFOJEMOB-UHFFFAOYSA-N	342.269	1.252	30	50	EDEA	
N#Cc1ccc(N2CC[C@]3(CCCN(C4CCOCC4)C3=O)C2)nc1	91986590	HLHVQPLYNRGISJ-LJQANCHMSA-N	340.427	1.951	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc([N+](=O)[O-])o1	245226990	VKYNYPBNPCWUIW-LRYQHZMXSA-N	327.296	1.575	30	50	EDEA	
Cn1c(O)nnc1C[C@H]1CCCC[C@H]1NC(=O)C#CC1CCOCC1	685942986	ZHMNYNULYCUESX-HUUCEWRRSA-N	346.431	1.168	30	50	EDEA	
O=C(N[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)[C@H]1CO1	1875372507	HFAIRCMHODMULM-ZYHUDNBSSA-N	328.290	1.321	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)N=N1	952879263	CNDQUQGGYVPDFI-HNNXBMFYSA-N	345.447	1.107	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC[C@](C(N)=O)(c3ccccc3)C2)N=N1	952882248	SUQLHGSPMQDQMZ-GOSISDBHSA-N	338.411	1.998	30	50	EDEA	
N#Cc1cnc(N2CCC(C[C@H]3OCC[C@H]3C(N)=O)CC2)c(F)c1	952890687	YGEXFLVMUVKDOW-UKRRQHHQSA-N	332.379	1.589	30	50	EDEA	
C#CCO[C@H](C)C(=O)N(C)C[C@@H]1CCc2nc(C(F)(F)F)cn2C1	952994347	CMAIRYMWSRVOHA-NEPJUHHUSA-N	343.349	1.961	30	50	EDEA	
C=CCNC(=O)CNC(=O)NCc1cccc(C)c1Br	190499724	FZXAYBGTJHRLJG-UHFFFAOYSA-N	340.221	1.859	30	50	EDEA	
C=CCN(c1ccc(C(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O	5067649	BKNASWCLYTXQBS-OAHLLOKOSA-N	338.429	1.547	30	50	EDEA	
C=C(C)Cn1c(=O)c2c(nc3n(C(C)C)c(C)c(C)n23)n(C)c1=O	4940692	MBGXOYYLVNAVMF-UHFFFAOYSA-N	329.404	1.923	30	50	EDEA	
CN(C(=O)c1cc(C#N)cn1C)[C@H]1CS(=O)(=O)c2ccccc21	366689408	QTWBHEKHJAVQJX-AWEZNQCLSA-N	329.381	1.497	30	50	EDEA	
N#Cc1cncc(CN2CCN(c3ncnc4c3CCCCN4)CC2)c1	2325789571	YZGVHBHJGQQIDU-UHFFFAOYSA-N	349.442	1.814	30	50	EDEA	
CCc1ccc2c(CN3CCN(C(=O)CC#N)CC3)cc(=O)oc2c1	328600573	YSWKBXBVPXBZFC-UHFFFAOYSA-N	339.395	1.913	30	50	EDEA	
Cn1cc(N/C(O)=N/C[C@@H]2C[C@H](F)CN2Cc2cncnc2)cn1	328622867	BOFUYAXTHGMHBW-JSGCOSHPSA-N	333.371	1.149	30	50	EDEA	
COCCN1C[C@@]2(CCCN(c3cccc(C#N)n3)C2)CCC1=O	77299931	RRKGINPUWGIXTF-SFHVURJKSA-N	328.416	1.809	30	50	EDEA	
CCC(CC)n1ncc(C(=O)N2CCN(C(=O)CC#N)CC2)c1C	294562265	VFQCSEZSWNBTFV-UHFFFAOYSA-N	331.420	1.751	30	50	EDEA	
CSc1ccc([C@H]2[C@]3(C#N)[C@]4(N=C(N)[C@@]23C#N)OC[C@@H](C)O4)cc1	247987661	ZZJGVOXXUJAQLL-CMSAHPHTSA-N	340.408	1.986	30	50	EDEA	
COCCN1C(=O)N[C@@H]2CN(Cc3cc(F)ccc3C#N)CC[C@@H]21	299744991	QNQGOABHROJCRQ-CVEARBPZSA-N	332.379	1.312	30	50	EDEA	
COc1ccc(OC)c(N/C(S)=N/CCN2CCOCC2)c1	15912301	DJQQMCZKZUCDHE-UHFFFAOYSA-N	325.434	1.734	30	50	EDEA	
C=CCN(Cc1ccc(F)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(C)=O	55167038	OHRSAMSUJMHGEF-KRWDZBQOSA-N	344.390	1.811	30	50	EDEA	
CN(C[C@@H]1CCCN(C)[C@H]1c1ccnn1C)c1cnc(C#N)cn1	284969819	RVUFLFUPODZBHK-SUMWQHHRSA-N	325.420	1.601	30	50	EDEA	
Cc1noc(C)c1CC(=O)NS(=O)(=O)c1cccc(F)c1C#N	160014284	DWVIGWVBGBEJEE-UHFFFAOYSA-N	337.332	1.350	30	50	EDEA	
N#CCCN(CC(F)(F)F)S(=O)(=O)c1cnn2ccccc12	952882799	JWDBSNQSMDDIPU-UHFFFAOYSA-N	332.307	1.801	30	50	EDEA	
C=C[C@](C)(O)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1	952894368	ZXKLQDLHXPBWPT-KRWDZBQOSA-N	331.347	1.913	30	50	EDEA	
N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)Cc2ccccn2)cc1	1565530263	VLRLMKPSPQAQMW-ROUUACIJSA-N	337.379	1.848	30	50	EDEA	
Cc1ccc(S(=O)(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1	4530380	BBUJUYAHAVMTNJ-CAOOACKPSA-N	335.385	1.209	30	50	EDEA	
C[C@H](CC#N)N(C)S(=O)(=O)N1CCCN(c2ccccn2)CC1	225753605	WMEIMHLNZOZRQZ-CQSZACIVSA-N	337.449	1.072	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H](Cc2cncs2)C(=O)OC)N=N1	2325892399	LYPLTIDFIFSVLC-GFCCVEGCSA-N	334.401	1.699	30	50	EDEA	
CCCC(=O)C1=C(N2CCOCC2)CC(C)(C)[C@@H](C(=O)OC)C1=O	1257126	HFORMGNGMGJYOA-OAHLLOKOSA-N	337.416	1.730	30	50	EDEA	
C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1F	55053980	SCWGJIYEEUDFNU-QGZVFWFLSA-N	345.418	1.717	30	50	EDEA	
Cc1nnc([C@@H]2CN(C(=O)[C@H](C)Oc3cccc(C#N)c3)CCO2)o1	328610354	HJBAGXDCDQNQQQ-NHYWBVRUSA-N	342.355	1.617	30	50	EDEA	
CN(C)Cc1cc(O[C@@H]2CCN(C(=O)c3c[nH]c(C#N)c3)C2)ccn1	886026763	ZHUKDKQIIJSTLT-QGZVFWFLSA-N	339.399	1.636	30	50	EDEA	
C=CCc1ccc(OC[C@@H](O)CN2CCN(CC)CC2)c(OC)c1	19790625	OBKIMFUQTIYPID-KRWDZBQOSA-N	334.460	1.801	30	50	EDEA	
C=CCc1ccccc1OC[C@@H](O)CN1CCN(C(=O)OCC)CC1	19867256	OZBUVGDDVYJNJG-KRWDZBQOSA-N	348.443	1.929	30	50	EDEA	
CN(C)Cc1ccc(CN=c2[nH]c3c(cnn3C)cc2C#N)s1	2325798695	PPKUETSLSJOWBE-UHFFFAOYSA-N	326.429	1.997	30	50	EDEA	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccncc1)C1=C(CCCC1=O)N2	4189130	QTSKLTQCBCIHOE-CYBMUJFWSA-N	338.367	1.044	30	50	EDEA	
N#Cc1cc2c(=O)n(CCCCCN3CCOCC3)ccc2[nH]c1=O	67804924	KPOIHEBIXGVFCE-UHFFFAOYSA-N	342.399	1.064	30	50	EDEA	
Cn1ccc(N/C(O)=N/C[C@@H]2C[C@H](F)CN2Cc2nccs2)n1	328636665	OEMVNGHXDUXRMB-QWRGUYRKSA-N	338.412	1.815	30	50	EDEA	
CN(C)S(=O)(=O)N(CC#N)Cc1csc(Br)c1	283663493	ZHSJNLQPDHMFLD-UHFFFAOYSA-N	338.252	1.643	30	50	EDEA	
CC(C)C#CC(=O)N1CCC(c2nccc(N3CCOCC3)n2)CC1	952894605	SCNOIZQSJGRKJB-UHFFFAOYSA-N	342.443	1.679	30	50	EDEA	
CCn1nc2c(c1C(=O)N1CCN(CC#N)CC1)C[C@H](C)O[C@@H]2C	1875314398	WACMPTDQYBSNOX-QWHCGFSZSA-N	331.420	1.207	30	50	EDEA	
CC[C@@H](C(=O)N1C[C@@H](CO)Cc2cccc(F)c21)n1cnc(C#N)n1	1875270854	QEDVEBDSPCFNTD-FZMZJTMJSA-N	343.362	1.438	30	50	EDEA	
CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3cnc(C#N)cn3)CC2)O1	1775957860	QGOFJXHZFFANCK-LSDHHAIUSA-N	329.404	1.200	30	50	EDEA	
C#CCN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C1CC1	274111220	YFFZJUDOLSVXLX-OAHLLOKOSA-N	346.452	1.712	30	50	EDEA	
CNS(=O)(=O)c1ccc2c(c1)nc(-c1cc(C#N)n(C)c1)n2C	170610881	YDTJLGHQHDNXRI-UHFFFAOYSA-N	329.385	1.359	30	50	EDEA	
N#Cc1ccnc(N2CCCN(C(=O)C[C@@H]3CCCOC3)CC2)c1	1772810418	GIQBYQADJXOGKY-INIZCTEOSA-N	328.416	1.809	30	50	EDEA	
C=C(C)Cn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C	12517961	CWXSVXUKUSRATO-UHFFFAOYSA-N	328.376	1.110	30	50	EDEA	
N#CCc1ccc(C(=O)N2CCC(N3CCCNC3=O)CC2)cc1	332401326	SWBHKVGBKXRBBE-UHFFFAOYSA-N	326.400	1.773	30	50	EDEA	
N#Cc1cc2c(=O)n(CCCc3nnc4ccccn34)ccc2[nH]c1=O	67935429	GEBSSLNZOZLORO-UHFFFAOYSA-N	346.350	1.237	30	50	EDEA	
Cn1ccnc(N2CCC[C@H](/N=C(/O)C[C@@H]3CCCCO3)C2)c1=O	328624823	CPTZJKLKTHDJCF-KBPBESRZSA-N	334.420	1.665	30	50	EDEA	
C=CC(=O)NCCC(=O)N1CCN(c2ccc(C#N)cc2F)CC1	156747310	QTFFWQXKQFVXER-UHFFFAOYSA-N	330.363	1.038	30	50	EDEA	
CNC(=O)[C@H](C#N)C(=O)c1csc(-c2ccc3c(c2)CCN3C)n1	241439826	NMMRLRLKGVTNGI-GFCCVEGCSA-N	340.408	1.871	30	50	EDEA	
C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O	13889044	PKPHZFVECLENRP-WWNBADERSA-N	344.363	1.029	30	50	EDEA	biogenic
C=CCN1C[C@@H]2CN(Cc3cc(C(C)=O)cn3C)C[C@]2(C(=O)O)C1	96162714	JPKARKRKPRMGAT-CRAIPNDOSA-N	331.416	1.232	30	50	EDEA	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](O)CC2)c1	295085107	ZNVWSZFJPUNWQT-AWEZNQCLSA-N	338.429	1.138	30	50	EDEA	
N#Cc1cccnc1N1CCN(Cc2noc(-c3ccco3)n2)CC1	252480288	BZKMGRHDPPZKSQ-UHFFFAOYSA-N	336.355	1.918	30	50	EDEA	
CO[C@@H]1CN(Cc2ccc(C#N)cc2Cl)C[C@H]1c1cn(C)nn1	886072173	ZVXJHURJSVSBEB-XJKSGUPXSA-N	331.807	1.955	30	50	EDEA	
CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3ccnc(C#N)n3)CC2)O1	1775957722	KDSCDZUEORHOBO-UONOGXRCSA-N	329.404	1.200	30	50	EDEA	
N#Cc1ccc(NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cn1	301495733	BRLRRQYCKWNLDF-UHFFFAOYSA-N	347.356	1.252	30	50	EDEA	
CNS(=O)(=O)C[C@H]1CCCN1c1nc2c(cc1C#N)CCCC2	408049688	CXIUSTHIOAIQHH-CQSZACIVSA-N	334.445	1.350	30	50	EDEA	
OCC#Cc1ccc(CN2C[C@H](Cc3ccncc3)[C@@H](O)C2)s1	1615955603	MEGSVGZTXBFNEH-YJBOKZPZSA-N	328.437	1.522	30	50	EDEA	
N#Cc1cccc(-n2ccc(C(=O)N3CCc4cnc(N)nc4C3)n2)c1	1629490964	YKQXDNSFFIZXQZ-UHFFFAOYSA-N	345.366	1.315	30	50	EDEA	
Cc1ccc(S(=O)(=O)N=C2NCN(C3CCCCC3)CN2)cc1	19323776	CWEHNGYOJBQWCR-UHFFFAOYSA-N	336.461	1.782	30	50	EDEA	
CNS(=O)(=O)c1cc(C(=O)N[C@@H](C#N)Cc2ccccc2)c(C)o1	2325883867	XPBWBDKUTLZMBX-CYBMUJFWSA-N	347.396	1.361	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CCOC[C@](O)(CN3CCCC3)C2)n1	77536191	GQGXTGULXFNMHN-SFHVURJKSA-N	330.432	1.234	30	50	EDEA	
CNC(=O)c1ccc(C/N=C(/O)N2CC[C@H](CN3CCCC3)C2)cc1	329952831	MYOHCZNAMOEKDU-MRXNPFEDSA-N	344.459	1.878	30	50	EDEA	
Cc1nn(C)c2nc(N3CCN(c4ccc(C#N)cn4)CC3)sc12	95517708	IYKKZPNTXXDLMO-UHFFFAOYSA-N	339.428	1.932	30	50	EDEA	
N#Cc1ccccc1CN1CCN(C(=O)c2cnn3ccncc23)CC1	948779314	PIGXNKUVGUSNQX-UHFFFAOYSA-N	346.394	1.559	30	50	EDEA	
Cc1ccc(CN2CCC[C@@H](c3nnc(CO)n3C)C2)cc1C#N	1875276533	YPKPYBQFAROZDK-OAHLLOKOSA-N	325.416	1.867	30	50	EDEA	
CCNC(=O)[C@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1	952970196	IBAAKZYMHHLWRP-NSHDSACASA-N	341.820	1.358	30	50	EDEA	
COCc1cc(C(=O)NS(=O)(=O)Cc2ccccc2C#N)c(C)o1	170621923	ZILMNPHVHXVODG-UHFFFAOYSA-N	348.380	1.866	30	50	EDEA	
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(C(=O)OC)cc1	4560510	WBVIVUTVKLVFEB-AWEZNQCLSA-N	330.340	1.830	30	50	EDEA	
C=CCOc1c(Cl)cc(CN[C@H](C(N)=O)[C@@H](C)O)cc1Cl	55211205	GHOUCOVXDNVGFJ-PELKAZGASA-N	333.215	1.883	30	50	EDEA	
CS(=O)(=O)OC[C@H]1C[C@@H](COS(C)(=O)=O)c2ccccc21	101139011	WBXGOFVCXDHGFB-PHIMTYICSA-N	334.415	1.210	30	50	EDEA	
COc1nc2c(cc1C(=O)N1CCCn3nc(C#N)cc3C1)CCC2	65388043	RFVNXUVWNIZHSS-UHFFFAOYSA-N	337.383	1.693	30	50	EDEA	
C[C@H](/N=C(/O)c1cc2n(n1)CCO2)C(=O)N1Cc2ccccc2C1	329449629	CJOZBSCEMNUORV-NSHDSACASA-N	326.356	1.511	30	50	EDEA	
N#Cc1cccc(Cl)c1N1CCN([C@H]2CCS(=O)(=O)C2)CC1	253433485	XNBXCWYVKMFDJS-ZDUSSCGKSA-N	339.848	1.521	30	50	EDEA	
CC(C)n1cc([C@]2(O)CCN(CCOc3ccccc3C#N)C2)nn1	284479816	AJYADAJKOYSBQD-SFHVURJKSA-N	341.415	1.703	30	50	EDEA	
COc1ccc(N2CCN(C(=O)c3ccc(C#N)nc3)CC2=O)cc1	82087166	FWAKFSVFOIBCCX-UHFFFAOYSA-N	336.351	1.451	30	50	EDEA	
C#Cc1ccc([C@@H]2C[C@@H]2C(=O)N[C@@H]2C(=O)NCC23CCOCC3)cc1	1875295076	CTXQOJMSHLYMOJ-YESZJQIVSA-N	338.407	1.183	30	50	EDEA	
CCOC(=O)c1nc(S(=O)(=O)N(CC#N)C2CC2)c2ccccn12	952994391	OUAJSASMHHGTOE-UHFFFAOYSA-N	348.384	1.188	30	50	EDEA	
COc1ccc(-c2cnc(CNS(=O)(=O)CCCC#N)[nH]2)cc1	1775998875	LNRVPQNOZMGGGO-UHFFFAOYSA-N	334.401	1.808	30	50	EDEA	
C=CCOc1ccccc1CN1CC[C@H](N2CCC(O)CC2)[C@@H](O)C1	1565506891	IDFYRZXQYRXNJM-OALUTQOASA-N	346.471	1.643	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@@H]([C@H]2CCOC2)N2CCOCC2)N=N1	2325892473	ONIYOMBQRWYWDV-HOTGVXAUSA-N	348.447	1.196	30	50	EDEA	
N#C[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)NC12CCCC2	9060983	IWDPTJJZUKHSIS-INIZCTEOSA-N	337.427	1.747	30	50	EDEA	
C[C@@H]1CN2CCC[C@@H]2CN1C(O)=Nc1ccc2c(c1)OCC(=O)N2C	328588329	NVPMVSQIIBHJGA-TZMCWYRMSA-N	344.415	1.756	30	50	EDEA	
Cc1nc(SCC(=O)N[C@H]2CCN(C)C2=O)c(C#N)c(C)c1C	152360683	QARXGQGPPTTYSY-ZDUSSCGKSA-N	332.429	1.318	30	50	EDEA	
COCCC1(C(=O)NS(=O)(=O)c2cccc(F)c2C#N)CCC1	159999220	KIIJSNVBPBZNAX-UHFFFAOYSA-N	340.376	1.709	30	50	EDEA	
N#Cc1cccnc1NC[C@@H]1CCN([C@@H](C(N)=O)c2ccccc2)C1	222202637	PIGJNFIRBBJHHK-WMLDXEAASA-N	335.411	1.914	30	50	EDEA	
C[C@@H]1COC[C@@](CO)(CNc2cc(C(F)(F)F)cc(C#N)n2)N1	1875395063	JDJQMNWHJJONIH-RNCFNFMXSA-N	330.310	1.123	30	50	EDEA	
Cn1cnc([C@@H]2CN(C(=O)C#CC3CC3)C[C@H]2Nc2ncccn2)c1	952849363	ITEQSCXYVYCSOK-GOEBONIOSA-N	336.399	1.030	30	50	EDEA	
Cc1c(Cl)cnc(N2CCC[C@](O)(Cc3nncn3C)C2)c1C#N	886065521	HZRUNQRQMHLYSH-INIZCTEOSA-N	346.822	1.618	30	50	EDEA	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCC2)N1CC[C@@H](C(N)=O)C1	229265106	WMTPCLBKTVYCEW-NXEZZACHSA-N	332.429	1.243	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2[C@H](C(N)=O)C[C@H]3CCCC[C@@H]32)cc1	230150601	OSWXCGUXEDAZOV-SNPRPXQTSA-N	333.413	1.365	30	50	EDEA	
C=C(C)COc1cccc(C(=O)N[C@@H]2COCC[C@@H]2OCCO)c1	220267035	CHHUFEPACHSMFH-SJORKVTESA-N	335.400	1.538	30	50	EDEA	
C=C(C)COc1ccccc1NC(=O)NCCNS(C)(=O)=O	95509492	BDZIJIKRPFDXNF-UHFFFAOYSA-N	327.406	1.312	30	50	EDEA	
OCc1ccc([C@H]2CNC(=NCCN3CCc4ccccc43)N2)cc1	1875346342	ANIUDFXNPPABGH-GOSISDBHSA-N	336.439	1.832	30	50	EDEA	
COc1cc(CN2CC[C@@H]3OCCN(C(C)=O)[C@H]3C2)ccc1C#N	952853134	RNRLWVSRBAXYRH-IRXDYDNUSA-N	329.400	1.388	30	50	EDEA	
Cc1nc(CN2CCC[C@H](NC(=O)c3cccc(C#N)c3)C2)no1	370974395	TZOORRUYINPXHL-HNNXBMFYSA-N	325.372	1.644	30	50	EDEA	
CSc1ccc([C@@H]2[C@]3(C#N)C(N)=N[C@]4(OC[C@H](C)O4)[C@]23C#N)cc1	36044183	ZZJGVOXXUJAQLL-CRJBSTRQSA-N	340.408	1.986	30	50	EDEA	
Cc1cc(C#N)nc(N2CCN(C(=O)c3ccc(C)s3)CC2)n1	281030224	UFWBXMPKYQWBGC-UHFFFAOYSA-N	327.413	1.989	30	50	EDEA	
C=CCN1CCN(C(=O)[C@@]2(C)CC[C@@H](C(=O)NCC)C2(C)C)CC1	210192863	QZRUTTIMPZRRRI-HNAYVOBHSA-N	335.492	1.895	30	50	EDEA	
C[C@]1(/N=C(/O)c2cnc(C3CCCC3)nc2N)CCS(=O)(=O)C1	329240223	MNJUEJLUKHQJFK-HNNXBMFYSA-N	338.433	1.598	30	50	EDEA	
C[C@@H]1CN(Cc2nc3ccccc3c(=O)n2CC#N)CC[S@@](=O)C1	253428746	BEEXFYOPWVUNKX-YEBMWUKDSA-N	344.440	1.120	30	50	EDEA	
C[C@@H]1CN/C(=N/CCNC(=O)c2ccc(Br)cc2)N1	262625707	DGXFRIHDIHIVLQ-SECBINFHSA-N	325.210	1.116	30	50	EDEA	
CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(Cc2ccc(F)c(C#N)c2)C1	284636666	MCDNJODIHCFPEV-RDJZCZTQSA-N	331.391	1.909	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CC[C@@]3(CCCN(CCO)C3=O)C2)n1	91548796	QKROPYSACWKIIE-SFHVURJKSA-N	328.416	1.381	30	50	EDEA	
CC1(C)OB(c2cccc(C(=O)NC[C@H]3CCCO3)c2)OC1(C)C	169746081	KHXJYLFLGVPADA-OAHLLOKOSA-N	331.221	1.895	30	50	EDEA	in-vitro
C[C@H](CC#N)N(C)C(=O)C(=O)Nc1nc(-c2ccccn2)cs1	408518819	CEEAKELPIUSQBA-SNVBAGLBSA-N	329.385	1.904	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C3CCOCC3)CC2)o1	1506396436	GRPGQENZMXBJQM-UHFFFAOYSA-N	346.427	1.339	30	50	EDEA	
O=C1CN(/N=C/c2ncc(-c3ccc(Br)cc3)o2)C(=O)N1	5842585	SEGCNGONCZQFDW-OMCISZLKSA-N	349.144	1.990	30	50	EDEA	in-man
CCOC(=O)c1c([C@@H](C#N)C(N)=O)c2ccccc2n(CC)c1=O	169566507	CNEOSLBTXVKDQQ-LLVKDONJSA-N	327.340	1.291	30	50	EDEA	
C#CCCC1(CCNC(=O)CCC(=O)Nc2nnc(C3CC3)o2)N=N1	2325900589	BBWGDTILJNILIW-UHFFFAOYSA-N	344.375	1.748	30	50	EDEA	
C[C@@H]1CCC[C@H](NC(=O)CN2CCN(C[C@@H](C#N)CCC#N)CC2)C1	229605718	QWAZDGGAKLCXON-KURKYZTESA-N	345.491	1.742	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(CC(O)=Nc2ccc(Cl)cn2)CCO1	328631787	KWUHFYBOEFXLQN-NSHDSACASA-N	336.783	1.525	30	50	EDEA	
CC(C)C(=O)NC[C@H]1CCCN(C(O)=Nc2cccn(C)c2=O)C1	331248518	NOZCFXJHDCMASH-CYBMUJFWSA-N	334.420	1.415	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCN(CCc3ccccc3)C(=O)C2)cn1	584898661	UQEXHYQSADGHNX-UHFFFAOYSA-N	334.379	1.480	30	50	EDEA	
Cc1noc([C@@H]2CC(=O)N(C3CN(c4nccc(C)c4C#N)C3)C2)n1	864308514	WGZOTXLMNJQYGJ-GFCCVEGCSA-N	338.371	1.158	30	50	EDEA	
CC1(C)OB(c2ccc(C3(NS(C)(=O)=O)CC3)cc2)OC1(C)C	169905015	KXDARRPOMKTGBF-UHFFFAOYSA-N	337.250	1.524	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC[C@@H](c3cc(O)nc(O)n3)C2)N=N1	2325894755	MQJPEJAGZTUVAD-LLVKDONJSA-N	329.360	1.559	30	50	EDEA	
COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCOCC1	170004389	IBZJBGLUGBGSNJ-UHFFFAOYSA-N	347.220	1.467	30	50	EDEA	
N#C[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1Cn1cc(-c2nccs2)nn1	1875323340	FKKSJJONHZWFOS-SDDRHHMPSA-N	328.401	1.552	30	50	EDEA	
C#CCCC1(CCNC(=O)C[C@@]2(C(F)(F)F)CCC(=O)NC2)N=N1	1875381288	PQWCIQBKXZOPSJ-ZDUSSCGKSA-N	344.337	1.917	30	50	EDEA	
CN1CCC[C@@H](N2CCN(CCOc3ccccc3C#N)CC2)C1	369353043	BGAWAVXCEYBRRH-GOSISDBHSA-N	328.460	1.649	30	50	EDEA	
CC(C)[C@@H]1N(C)C[C@@]12C[C@@H](O)[C@H](NC(=O)c1ccc(C#N)cc1)C2	926193356	NGEQZKKDKJKVSD-VXIBKDFQSA-N	327.428	1.768	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cnc(N3CCOCC3)s2)N=N1	2325900189	OGJIDLOFUVUNKF-UHFFFAOYSA-N	333.417	1.675	30	50	EDEA	
Cc1nn(C)c(C)c1[C@H]1COCCN1C(=O)c1ccc(C#N)nc1	364728478	SSYSADUVXBSMQL-OAHLLOKOSA-N	325.372	1.517	30	50	EDEA	
Cc1c(C(=O)N2CCN(c3cnccn3)[C@@H](C)C2)cnn1CCC#N	1420706906	BKIVVJRDFLANLA-ZDUSSCGKSA-N	339.403	1.246	30	50	EDEA	
Cc1noc([C@H](NC(=O)c2ccc(C#N)cn2)C2CCOCC2)n1	328613585	SLPHSBHCKISJIG-CQSZACIVSA-N	327.344	1.542	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc3c(c2)CCS3(=O)=O)N=N1	2325887351	JUCNDDOBBMRTRD-UHFFFAOYSA-N	331.397	1.712	30	50	EDEA	
CC(C)OCCS(=O)(=O)N1CCN([C@H]2CC[C@@H](C#N)C2)CC1	330452793	KYBLFRNHECFZTK-CABCVRRESA-N	329.466	1.051	30	50	EDEA	
Cc1nnc([C@H]2COCCN2C(=O)[C@@H](C)Oc2ccccc2C#N)o1	328609955	GFPRRRRMXMYALV-BXUZGUMPSA-N	342.355	1.617	30	50	EDEA	
CCc1nnc2n1CCN(C1CN(/C(O)=N/[C@H]3C=CCCC3)C1)C2	328646964	SYOZOCBVCSQHFP-ZDUSSCGKSA-N	330.436	1.363	30	50	EDEA	
O=C1[C@H](/N=C(/O)N2CCC[C@@H]2[C@@H]2CCCO2)CCN1CC(F)(F)F	328877228	KLJMQOCHNDLDPF-UTUOFQBUSA-N	349.353	1.707	30	50	EDEA	
Cc1nc2c(c(N3CCN(c4cccc(C#N)c4)CC3)n1)CCNCC2	72428675	MJGSZDVYQAOGQK-UHFFFAOYSA-N	348.454	1.672	30	50	EDEA	
N#Cc1ccccc1S(=O)(=O)N[C@@H]1COCC[C@@H]1OCC1CC1	222681496	ZYNHHDWSYHWROW-CABCVRRESA-N	336.413	1.421	30	50	EDEA	
CN(Cc1ccc(C#CC(C)(C)O)s1)[C@@H]1CCS(=O)(=O)C1	670473462	SHWUSFBVAQYTPO-GFCCVEGCSA-N	327.471	1.489	30	50	EDEA	
CC1(C(=O)NC2CCN(c3ncnc4[nH]cnc34)CC2)CC(C#N)C1	1875350014	XNFAWZNVBHHKPV-UHFFFAOYSA-N	339.403	1.378	30	50	EDEA	
Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)c2c[nH]c(C#N)c2)no1	275484307	ADNCGZCJHHZBJG-JSGCOSHPSA-N	346.366	1.262	30	50	EDEA	
Cc1ccc(CC(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cn1	191075245	KMXHFSPMSYFEJS-GOSISDBHSA-N	348.406	1.722	30	50	EDEA	
CC(C)c1noc([C@@H](Nc2ccc(C#N)nn2)C2CCOCC2)n1	328615756	ZCAWPVXXVUCYPH-AWEZNQCLSA-N	328.376	2.434	30	50	EDEA	
Cn1cc(CN2CCCC[C@H]2COC(=O)N2CCOCC2)cc1C#N	377714000	CXOGROGWCSOFFZ-INIZCTEOSA-N	346.431	1.720	30	50	EDEA	
COc1cc(C#N)ccc1OCCN1CC[C@H]2[C@@H](C1)NC(=O)N2C	285842292	GIYQPEVIEHYOJD-KGLIPLIRSA-N	330.388	1.044	30	50	EDEA	
COc1cc(C#N)c(NC(=O)CN2C[C@@H](C)O[C@H](C)C2)cc1OC	19857850	PZTCMSCHWXMBMX-VXGBXAGGSA-N	333.388	1.623	30	50	EDEA	
CN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1cccc(C#N)c1)C2	95375613	ICAJCBQJJIIEBG-DOTOQJQBSA-N	340.427	1.183	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@@H]2C[C@H]3CN(c4nnc(C5CC5)o4)C[C@@H]32)c1	1875406238	ZYHVPZHJMBAFJV-RWMBFGLXSA-N	338.371	1.401	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)N=N1	952881353	MPMOSWDHPOEICA-CQSZACIVSA-N	332.404	1.192	30	50	EDEA	
CO[C@@H]1C[C@H](CNC(=O)c2ccc(C#N)cc2)N(c2ccncn2)C1	952887630	UPKVKFUKDTZVNQ-HZPDHXFCSA-N	337.383	1.372	30	50	EDEA	
Cn1cc(C(=O)N2CCN(c3ccc(C#N)cc3Cl)CC2)cn1	278498503	WPQXWDREBXJLPK-UHFFFAOYSA-N	329.791	1.908	30	50	EDEA	
N#C[C@H]1CN(C(=O)C2(O)CCSCC2)CCN1Cc1ccccc1	164216240	CFBACLKCOAUQJM-INIZCTEOSA-N	345.468	1.481	30	50	EDEA	
Cn1nnc(C/N=C(/O)[C@@]2(C)CCCN(C(=O)c3ccccc3)C2)n1	328588280	NJRNWGDCBNUMNJ-KRWDZBQOSA-N	342.403	1.609	30	50	EDEA	
CO[C@H]1C[C@@H](C(N)=O)N(Cc2cc(C#N)ccc2Br)C1	284687384	PQZDIQKOPPTGES-AAEUAGOBSA-N	338.205	1.395	30	50	EDEA	
Cc1nnc(SCCNC(=O)N2CCn3nc(C#N)cc3C2)s1	426368337	RTUVVRVJPQPBMW-UHFFFAOYSA-N	349.445	1.232	30	50	EDEA	
N#CC1CN(C(=O)C[C@H]2CCCN(c3nc4ncccc4o3)C2)C1	1857728132	OVTYSQWQVHIVFC-GFCCVEGCSA-N	325.372	1.811	30	50	EDEA	
N#Cc1ccc([C@@H](O)CN2CCCN(C(=O)c3ccc[nH]3)CC2)cc1	361900631	QIFORJNABFFFLF-SFHVURJKSA-N	338.411	1.768	30	50	EDEA	
Cn1cc([C@@H]2CN(CCCOc3ccc(C#N)cc3)C[C@H]2CO)cn1	373108918	DXJCQCQAOBUTPO-HKUYNNGSSA-N	340.427	1.769	30	50	EDEA	
C=C[C@H](O)C(=O)N1CCC(c2nccc(-c3cnn(C)c3)n2)CC1	952893747	OIKBBYJALVULDA-HNNXBMFYSA-N	327.388	1.130	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC[C@@H](C(=O)NCC(F)(F)F)C2)N=N1	952883339	ZAINFXKRILSGKP-LLVKDONJSA-N	344.337	1.869	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(Cc3cc(C)on3)CC2)N=N1	952882624	WEEIEXXWZYJSIK-UHFFFAOYSA-N	329.404	1.983	30	50	EDEA	
C[C@@H](CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)NC[C@@H](C)C#N	1775989051	AYCXPVDCDCFEGX-RYUDHWBXSA-N	349.412	1.140	30	50	EDEA	
N#Cc1ccc(N2CCC[C@](O)(c3cnn[nH]3)C2)c(Br)c1	793981588	ULJZZXLBHPZFTI-CQSZACIVSA-N	348.204	1.927	30	50	EDEA	
C[C@H](/C(O)=N/Cc1ccccc1)N1CCO[C@H](c2nncn2C)C1	328641203	QMESZRVUHCBKHF-HIFRSBDPSA-N	329.404	1.734	30	50	EDEA	
CC[C@H](COC)/N=C(/O)N[C@@H](c1nc(C)no1)C1CCOCC1	328615819	BAZPDSUYJPRDCV-CHWSQXEVSA-N	326.397	1.774	30	50	EDEA	
C=CCNC(=O)[C@H](C)N(c1ccc(OCC)cc1)S(C)(=O)=O	2458588	RXUZHFCNMWJXRS-LBPRGKRZSA-N	326.418	1.542	30	50	EDEA	
C#CC[C@@]1(C(=O)NC[C@H](O)C(C)C)CCCN1C(=O)OC(C)(C)C	225475225	KBDONDSSCTTXBV-KSSFIOAISA-N	338.448	1.913	30	50	EDEA	
Cc1cccc(C[C@@H](CNC(=O)C2(C#N)CCOCC2)C(=O)O)c1	123815481	JSEWZDWOBGHFJJ-HNNXBMFYSA-N	330.384	1.675	30	50	EDEA	
CC(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccc(C#N)c1	77386616	DUMKTVUJADLLPY-HNNXBMFYSA-N	335.429	1.628	30	50	EDEA	
CN1CCN(C(=O)c2cc(F)cc(C#N)c2)C[C@]12CCNC(=O)CC2	91270097	PEVCLNZDCCBHHW-SFHVURJKSA-N	344.390	1.124	30	50	EDEA	
Cc1cc(F)ccc1-n1cc(C(=O)NC2(C#N)CCOCC2)nn1	179543954	CITYZWMQACCIDR-UHFFFAOYSA-N	329.335	1.517	30	50	EDEA	
CN(C(=O)N1CCN(c2ncccc2C#N)CC1)c1ncccc1F	1875379585	YKGCAPZACYAGKU-UHFFFAOYSA-N	340.362	1.866	30	50	EDEA	
CO[C@@H]1C[C@H](CNc2nc(C)cc(C#N)n2)N(c2ccncn2)C1	952887035	ISGBZYSIIFFNQE-ZIAGYGMSSA-N	325.376	1.153	30	50	EDEA	
COCc1cc(C2CN(C[C@H](O)COc3ccc(C#N)cc3)C2)no1	886079653	PEOZBIVNVGMNSI-HNNXBMFYSA-N	343.383	1.532	30	50	EDEA	
C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1CO	189174163	YJXMPISRZDSKEC-KOLCDFICSA-N	348.346	1.826	30	50	EDEA	
O/C(Cc1cccnc1)=N/C[C@@H]1C[C@H](F)CN1Cc1cncnc1	328655399	YILJSARKVFNWJL-HOTGVXAUSA-N	329.379	1.983	30	50	EDEA	
C=C(C)CN1CCC(NC(=O)N2C[C@H](C)O[C@]3(CCOC3)C2)CC1	241693904	QIRZUBKDSLBPIY-MAUKXSAKSA-N	337.464	1.616	30	50	EDEA	
N#Cc1ccc(=N[C@H]2CCCN(c3nc4ccccc4[nH]3)C2)[nH]c1N	2325873572	LSLZRVKENKGBOI-ZDUSSCGKSA-N	333.399	1.915	30	50	EDEA	
N#Cc1cccc([C@@H]2C[C@H]2C(=O)NS(=O)(=O)C[C@H]2CCCCO2)c1	252514938	FIFAMYYPQHNTCU-OWCLPIDISA-N	348.424	1.677	30	50	EDEA	
CCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@H](O)[C@H]1O	60291131	LWZFANDGMFTDAV-CWLKWCNXSA-N	346.464	1.932	30	50	EDEA	in-man
C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1	252679139	IJHSGSXNAKKJPN-JCGIZDLHSA-N	343.427	1.383	30	50	EDEA	
Cc1cc(C#N)c(N2CCN([C@@H]3CN4CCC3CC4)CC2)nc1C	670436998	UCIZACOXCKUUAR-GOSISDBHSA-N	325.460	1.786	30	50	EDEA	
COCC1(C(=O)N[C@H]2COCC[C@@H]2Oc2ccc(C#N)cc2)CC1	1565527755	DXWJRSQTGIQSIE-HOTGVXAUSA-N	330.384	1.637	30	50	EDEA	
C=CCOc1ccc(-c2nnn(CC(=O)NC3CCCC3)n2)cc1	12343899	VAEYPSLHXGBIDN-UHFFFAOYSA-N	327.388	1.964	30	50	EDEA	
N#Cc1cc(C(=O)N[C@H]2C[C@H](Cn3cccn3)C[C@@H]2O)ccc1F	1857529059	JKUADUFQLLUQLI-UVBJJODRSA-N	328.347	1.463	30	50	EDEA	
CN(CCC#N)C(=O)CCN1C[C@H](O)C[C@@H]1c1ccc(F)c(F)c1	225543552	IPIAIUFEOPXADS-CZUORRHYSA-N	337.370	1.835	30	50	EDEA	
C#CCOC[C@@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1	20707466	HVOBPXXGLKITNG-INIZCTEOSA-N	342.361	1.838	30	50	EDEA	
CSc1nc(O)c(C(=O)N[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)cc1C#N	349778902	RFQIHMSWPRQUCN-MVWJERBFSA-N	333.413	1.924	30	50	EDEA	
C=CCn1ncc(CN2CC[C@H]3NCCC[C@]3(C(=O)OCC)C2)c1C	72154090	HUXXABMVPSFQQY-MJGOQNOKSA-N	346.475	1.885	30	50	EDEA	
CCN1CCO[C@H](CN2CCN(c3c(C#N)cccc3C#N)CC2)C1	373049917	SOEJPSVZOVRYPS-SFHVURJKSA-N	339.443	1.273	30	50	EDEA	
C[C@H]1CN(C(=O)Cn2cnc(C#N)n2)C[C@H](c2ccc(F)cc2)O1	178619047	PAWJNHCVSNPFGI-SMDDNHRTSA-N	329.335	1.277	30	50	EDEA	
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CCN2CCCO2)cc1	220172220	VUKJIYUFAUAJPS-IAGOWNOFSA-N	345.399	1.238	30	50	EDEA	
Cc1nc(C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)c(C)o1	293161779	XMVLEYTUONPCRD-HNNXBMFYSA-N	338.367	1.694	30	50	EDEA	
CC#CC(=O)N1CCN(C(=O)[C@H](C)Oc2cc(C)ccc2C)CC1	408515907	JPVQKGGMKHMQJD-INIZCTEOSA-N	328.412	1.765	30	50	EDEA	
C[C@@H]1CNCCN1S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	193354863	KXDJZGOMASMWIT-SECBINFHSA-N	333.335	1.559	30	50	EDEA	
C=CCOc1ccccc1C(=O)N1CCN(C(=O)C(OC)OC)CC1	863947780	HGFLCYWPQJLSDN-UHFFFAOYSA-N	348.399	1.155	30	50	EDEA	
C#C[C@H](C)NC(=O)c1cn(C[C@H]2CCCN2C(=O)OC(C)(C)C)nn1	408519678	PVOKAIZJLGAHIF-QWHCGFSZSA-N	347.419	1.429	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)NC2CCN(CC(F)(F)F)CC2)c1	195240115	KDCAFZNGDYODEN-UHFFFAOYSA-N	347.362	1.863	30	50	EDEA	
C[C@H]1CN(C(=O)Cn2cc(NC(=O)CC(C)(C)C#N)cn2)C[C@H](C)O1	253425326	CTSDUGLTYUOJAK-STQMWFEESA-N	347.419	1.397	30	50	EDEA	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CC[C@H](CO)[C@H](O)C1	72158929	FTPRFYKZIHKLHY-CXAGYDPISA-N	327.384	1.023	30	50	EDEA	
CCn1ncnc1C(=O)N1CCCC[C@@H](NC(=O)[C@@](C)(C#N)CC)C1	1875359520	HEFKBQOOJOOWEF-CXAGYDPISA-N	346.435	1.349	30	50	EDEA	
CCc1nnc(C[C@@H]2CC[C@H](NC(=O)c3ccc(C#N)n3C)C2)o1	1775958155	HXFMAYYGALJSJU-NEPJUHHUSA-N	327.388	1.983	30	50	EDEA	
Cc1ccc(Nc2nc(N)nc(Cn3ccc(C)c(C#N)c3=O)n2)cc1	170596981	BYDSURYIOPUOER-UHFFFAOYSA-N	347.382	1.896	30	50	EDEA	
Cc1csc(C2=C(N)N(Cc3ccc4c(c3)OCO4)CC2=O)n1	13690929	YKFKXJUAQGMUGG-UHFFFAOYSA-N	329.381	1.892	30	50	EDEA	
C=CCN1C(=O)/C(=C\NCCSC(C)(C)C)C(=O)NC1=S	6419548	BIKBBXNIKXEPCX-KTKRTIGZSA-N	327.475	1.421	30	50	EDEA	
CNC[C@H]1CCCN1S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	237281020	OGWOBZXGZLZQOJ-LLVKDONJSA-N	347.362	1.950	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cn(C)nc2OCC(F)F)N=N1	2325891478	JGDDEZLUBIXNIX-UHFFFAOYSA-N	325.319	1.759	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cc3c(nc2O)CCC[C@@H]3O)N=N1	2325893636	MITSCZHKWPCPFD-AWEZNQCLSA-N	328.372	1.852	30	50	EDEA	
C[C@H](O)CN1CCN(CC(=O)N(C)C2(C#N)CCCCC2)C[C@@H]1C	229544070	FMSDBWWSDIBCFD-HOTGVXAUSA-N	336.480	1.058	30	50	EDEA	
CCN1CCN(/C(O)=N/C[C@@H]2CCCCO2)C[C@H]1c1nccn1C	328625457	KTWVUZGQIJGMIE-GJZGRUSLSA-N	335.452	1.582	30	50	EDEA	
CN1CCC[C@@H](CNC(=O)c2cc(C#N)c[nH]2)[C@@H]1c1ccnn1C	284558737	NFJUYYBJPMURHW-XJKSGUPXSA-N	326.404	1.433	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H]2CCN(c3cc(C)nn3C)C2=O)N=N1	952883448	ZVBOBLALLCECMI-ZDUSSCGKSA-N	342.403	1.306	30	50	EDEA	
C=C(C)CS(=O)(=O)N1CCN(Cc2cccc(F)c2)C(=O)C1	189663585	YTKWZILPJKIJKF-UHFFFAOYSA-N	326.393	1.376	30	50	EDEA	
CC(C)c1ccc(/C=N/NC(=S)N[C@@H]2CCS(=O)(=O)C2)cc1	1203121	KMFPRQDGZLFFJA-BRYYZUPOSA-N	339.486	1.795	30	50	EDEA	
C[C@@H]1CN(Cc2ccc(F)cc2C#N)C[C@H]1C(=O)N1CCOCC1	408473932	TZQDGQZIPAFNSE-CXAGYDPISA-N	331.391	1.624	30	50	EDEA	
Cc1nc2cncc(N3CCN(Cc4ccc(C#N)cc4)CC3)n2n1	328629968	IVZZSONFSUIZOQ-UHFFFAOYSA-N	333.399	1.627	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cn(C)nc2-c2ccnn2C)N=N1	2325891550	NREVAWOQIBSFKI-UHFFFAOYSA-N	325.376	1.516	30	50	EDEA	
C#CCCC1(CCC(=O)N(CCN2CCOCC2)CC2CC2)N=N1	2325892544	RISMUCOOEAXPES-UHFFFAOYSA-N	332.448	1.913	30	50	EDEA	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2C[C@H](C)OCC2(C)C)CC1	245316725	KIXUVRMMBKZSCS-JKSUJKDBSA-N	336.480	1.178	30	50	EDEA	
CN(C)CC[C@H]1CN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CCO1	20514920	OFHJPQYDKPKYQR-SFHVURJKSA-N	344.455	1.602	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(C/C(O)=N/Cc2ccc(F)cc2)CCO1	328623247	BTKUSBWDGONIHR-AWEZNQCLSA-N	333.367	1.484	30	50	EDEA	
C[C@@H]1CN(Cc2ccccc2)CC2(CCN(C(=O)[C@@H]3CO3)CC2)O1	1875373247	WRUPAOUXDKJIOC-WBVHZDCISA-N	330.428	1.667	30	50	EDEA	
Cc1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)[C@@H](C)n2cncn2)on1	328625470	DEMHMHOQBSPGLS-AGIUHOORSA-N	336.371	1.705	30	50	EDEA	
O=S1(=O)CCC[C@H](CC(O)=Nc2n[nH]c(C(F)(F)F)n2)C1	328848827	REVRQJMAUXJJTR-ZCFIWIBFSA-N	326.300	1.626	30	50	EDEA	
N#Cc1ccccc1N1C[C@@H](Cc2ccccc2)N(C(=O)CO)CC1=O	77519893	CUVURBRGAZWTFZ-QGZVFWFLSA-N	349.390	1.337	30	50	EDEA	
N#CCc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)c(O)c2)c1	619463170	NMMDDHPIKVUJTC-UHFFFAOYSA-N	332.337	1.957	30	50	EDEA	
Cc1cc(F)ccc1S(=O)(=O)NCC(=O)N1CCC[C@H](C#N)C1	252494370	NTZJDDMMXJUDDU-GFCCVEGCSA-N	339.392	1.175	30	50	EDEA	
CN(C)C(=O)c1ccc(N2CCN(c3ccc(C#N)cc3)CC2)nc1	866210888	DAUXOQYZIRFYMY-UHFFFAOYSA-N	335.411	1.982	30	50	EDEA	
O=C1[C@H](NCc2cn(-c3ccc(F)cc3Cl)nn2)CCCN1O	895162506	MDKJLEPCIDTUQV-GFCCVEGCSA-N	339.758	1.530	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC(c3nnc4n3CCOC4)C2)N=N1	2325895036	QDONBPPMIKNGHT-UHFFFAOYSA-N	328.376	1.090	30	50	EDEA	
CC(C)N(C)S(=O)(=O)c1ccc(C/N=C(/N)N(C)C2CC2)cc1	253426382	GCUNTGNOSHMZJY-UHFFFAOYSA-N	338.477	1.624	30	50	EDEA	
CCn1cccc(C/N=C(/O)[C@H]2COCCN2CC2CCC2)c1=O	329336729	LYVOJHUSGFMLTJ-MRXNPFEDSA-N	333.432	1.826	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc([N+](=O)[O-])cc1	244719151	LXYMPVBGLASBCK-OSLXHZNNSA-N	337.335	1.982	30	50	EDEA	
N#CCCNS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O	1875272774	OPKICJNHWKSZFK-UHFFFAOYSA-N	349.412	1.286	30	50	EDEA	
C#CCCC1(CCC(=O)N2C[C@H]3C[C@H]2[C@H]3c2ocnc2C(N)=O)N=N1	1875381941	LWODQWITVVXFEX-MDZLAQPJSA-N	341.371	1.444	30	50	EDEA	
CN(C)c1nccc([C@@H]2CN(C(=O)C3(C#N)CCCCC3)CCO2)n1	276646909	LTKKBQKRDHTRQJ-HNNXBMFYSA-N	343.431	1.917	30	50	EDEA	
COc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc(OC)c1OC	453251	OUGFMJPFLVWXDP-VIZOYTHASA-N	336.373	1.517	30	50	EDEA	
C=CCN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)NC1=S	12343678	AXKCGRXHQUCETH-TWGQIWQCSA-N	333.325	1.113	30	50	EDEA	
CN1CCN/C1=N\CCNC(=O)c1ccc(Br)cc1	262684530	XTMONENVTCGMNX-UHFFFAOYSA-N	325.210	1.070	30	50	EDEA	
C=CCNC(=O)c1ccc(NC[C@H]2CN3CCCC[C@H]3CO2)nc1	110696679	DJYHIXMBKIWSCC-HOTGVXAUSA-N	330.432	1.663	30	50	EDEA	
C=CCN1C(=S)N(c2cccc(OC)c2)[C@@H]2CS(=O)(=O)C[C@H]21	4116808	SCMURSPGHLEOID-ZIAGYGMSSA-N	338.454	1.454	30	50	EDEA	
COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1CC(=O)NC1(C#N)CCCC1	252463356	AWZVCUNCUJIMPZ-KFWWJZLASA-N	333.432	1.745	30	50	EDEA	
COCCn1c(CNCc2ccc(C#N)cc2)nnc1[C@H]1C[C@@H](N)C1	244700888	JVTKGARHDSJPRN-IYBDPMFKSA-N	340.431	1.291	30	50	EDEA	
N#Cc1cccc(CC(=O)N2CCC([C@@H]3CC[C@H](C(N)=O)O3)CC2)c1	952888958	SAUXOEKGYLWXBH-DLBZAZTESA-N	341.411	1.372	30	50	EDEA	
C#CC(C)(C)NS(=O)(=O)c1ccc(I)cc1	35287498	XZORYNVTLUCZIO-UHFFFAOYSA-N	349.193	1.981	30	50	EDEA	in-vitro
CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@@H]1c1ccccc1F	19867907	HRFUSODSJQONMI-MRXNPFEDSA-N	347.390	1.015	30	50	EDEA	
C[C@@]1(NCC(=O)O)CCN(C/C(O)=N/Cc2cccc(Cl)c2)C1	328608575	ZSWADIVBLJZLPW-MRXNPFEDSA-N	339.823	1.935	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc(OC)c(-n3cnnn3)c2)N=N1	2325893633	LODUAZLUJKTNLA-UHFFFAOYSA-N	339.359	1.366	30	50	EDEA	
N#Cc1ccc(CN2CC[C@H](NC(=O)N3CCCCO3)C2=O)cc1	282683476	AFBBYXXNWBJLCQ-HNNXBMFYSA-N	328.372	1.396	30	50	EDEA	
CC(C)(C)OC(=O)N[C@H](CCCC#N)C(=O)NC[C@H]1CCCO1	496387748	UPBGYZJUPKEOGJ-CHWSQXEVSA-N	325.409	1.869	30	50	EDEA	
O=C(NCC#CCO)C1CCN(C(=O)OCc2ccccc2)CC1	283824510	ZHSZWDHOZBCWFA-UHFFFAOYSA-N	330.384	1.147	30	50	EDEA	
CCc1noc(C)c1C(=O)N1CCN(c2ccccc2C#N)C(=O)C1	82147834	UPNZHYKQOGMLMB-UHFFFAOYSA-N	338.367	1.906	30	50	EDEA	
C=CCCCS(=O)(=O)N1CCC(c2ocnc2C(=O)O)CC1	1775998176	ASTFUMPPAYOOAE-UHFFFAOYSA-N	328.390	1.848	30	50	EDEA	
CC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	2556674	URUMIJQEKNQEHN-LBPRGKRZSA-N	334.328	1.299	30	50	EDEA	in-vitro
C=C(C)CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(CC)c(=O)n1C	10386937	BGXZUYNNKXNRRR-LLVKDONJSA-N	330.392	1.250	30	50	EDEA	
C#CCCC1(CCC(=O)NCC(=O)N[C@H](C)c2ccccn2)N=N1	2325892865	LOZIXXOZFIJCEO-CYBMUJFWSA-N	327.388	1.731	30	50	EDEA	
CC1(CNC(=O)N2CCN(c3ccc(C#N)cc3F)CC2)COC1	112723714	VVEKIAMXPXCFOM-UHFFFAOYSA-N	332.379	1.565	30	50	EDEA	
N#Cc1ccccc1-c1ccc(CN2C[C@@H]3CNC[C@]3(C(=O)O)C2)o1	65396437	YQXASBHXIZNUQQ-LIRRHRJNSA-N	337.379	1.924	30	50	EDEA	
C#CCN(C)C[C@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O	67692155	QVQAKQZDOXFBBH-LJQANCHMSA-N	346.427	1.122	30	50	EDEA	
CN1C[C@H](C(=O)NCCOc2ccc(C#N)cc2)c2ccccc2C1=O	377462302	ZEGFISQVQXOOSQ-SFHVURJKSA-N	349.390	1.923	30	50	EDEA	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CC[C@H]3OCCC[C@H]3C2)CC1	242292503	YMVQOJWZNQNWMH-OKZBNKHCSA-N	348.491	1.180	30	50	EDEA	
N#Cc1cccnc1-n1cc(NC(=O)NCCCc2nc[nH]n2)cn1	253421008	WEMNIIBZASELRS-UHFFFAOYSA-N	337.347	1.011	30	50	EDEA	
CCOC(=O)c1nc(S(=O)(=O)N(CC)CC#N)c2ccccn12	952992578	OYIOGGQCHLHNOB-UHFFFAOYSA-N	336.373	1.045	30	50	EDEA	
CC/N=C(\NCc1nncn1C)NC[C@H]1CCO[C@H]1c1ccccc1	170650696	BYLZOYZNWOMMKD-WBVHZDCISA-N	342.447	1.648	30	50	EDEA	
Cc1ccc(N2CC[C@H](N[C@H](C(N)=O)c3ccc(C#N)cc3)C2=O)cc1	170644457	NMBKFGAGUSAIDZ-ROUUACIJSA-N	348.406	1.788	30	50	EDEA	
CO[C@@H]1CCNC[C@@H]1NC(=O)CC1=C(c2ccccc2)CCC1=O	1506401604	NFKBAUYXPZOVKX-FUHWJXTLSA-N	328.412	1.686	30	50	EDEA	
CCC[C@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(N)NC2=O	169298551	ULEFGRQKGOPQAF-MFWIUYSUSA-N	333.395	1.919	30	50	EDEA	
N#Cc1c(NC(=O)CSc2nncc(=O)[nH]2)sc2c1CCCC2	11905425	QXWRVTUJUDSWMX-UHFFFAOYSA-N	347.425	1.708	30	50	EDEA	
C#CCCC1(CCC(=O)NCCn2c(O)nc3cccnc32)N=N1	2325895073	ZDJYPXNHHQFYDW-UHFFFAOYSA-N	326.360	1.609	30	50	EDEA	
O=[N+]([O-])N=C1N[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)N1	201175	WSUBYCPKWAGBLT-HZPDHXFCSA-N	342.355	1.813	30	50	EDEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCOC[C@@H](CO)C1	77520703	WGKVJSMJFWVXGA-CQSZACIVSA-N	329.396	1.661	30	50	EDEA	
CCN1CCO[C@@H](CN2CCN(c3nc(C)ccc3C#N)CC2)C1	378330300	GJSBWYAQVPTBAT-QGZVFWFLSA-N	329.448	1.104	30	50	EDEA	
CC(=O)N1C[C@@H](NC(=O)c2cc(C#N)cn2C)CC[C@H]1C(F)(F)F	886034970	LMOMRDKNHWDCPP-AAEUAGOBSA-N	342.321	1.568	30	50	EDEA	
C=C(Br)CNC(=O)NC[C@@]1(O)C[C@H](OCC)C1(C)C	170608179	DCDNYKMYOUUTAB-GWCFXTLKSA-N	335.242	1.760	30	50	EDEA	
Cc1cc(C(=O)N2CCO[C@@H](Cn3ccnn3)C2)cc(C)c1C#N	912677475	SAYHQNBTKJXXCU-OAHLLOKOSA-N	325.372	1.308	30	50	EDEA	
Cc1nc(C#N)c(N2CCC(C(=O)OCCNC(=O)C3CC3)CC2)o1	2325861530	SQSNFWHXCHCCJJ-UHFFFAOYSA-N	346.387	1.141	30	50	EDEA	
Cc1cccc(CN2CCN(c3cccc(C#N)n3)C[C@H]2CCO)n1	106993248	TYAXUVFRVPYRMS-GOSISDBHSA-N	337.427	1.730	30	50	EDEA	
C=CCNC(=O)[C@@H](C)N1CCCN(C(=O)Cc2cccc(F)c2)CC1	178037535	IJZTVDIEKPLIFB-OAHLLOKOSA-N	347.434	1.593	30	50	EDEA	
CN1CCC2(CC1)CN(Cc1cc(C#CCO)cs1)CCCN2C	67788555	PRROBEVSBPTDGH-UHFFFAOYSA-N	347.528	1.694	30	50	EDEA	
CC(C)CN1CCO[C@@H](CCNC(=O)C2=CC(=O)CC(C)(C)O2)C1	67881458	CSTGQRREEFMGFC-HNNXBMFYSA-N	338.448	1.501	30	50	EDEA	
N#CC1(NC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)CCOCC1	176323013	LDLPHAFNODGDJK-UHFFFAOYSA-N	346.778	1.182	30	50	EDEA	
C=CC[C@]1(C(=O)O)CCCN(c2cc(N3CCCC3)nc(N)n2)C1	91966652	BGEGVVABBAUKHB-KRWDZBQOSA-N	331.420	1.906	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2CCCN(c3ccnn3C)C2=O)N=N1	952880676	KNFDEKWZNISOSZ-CYBMUJFWSA-N	342.403	1.387	30	50	EDEA	
C=C(Br)Cn1nnnc1N1CCO[C@@](C)(C(F)F)C1	1772539537	ZIUPHVLEJWSESW-SNVBAGLBSA-N	338.156	1.442	30	50	EDEA	
CC1(C)OB(c2ccc(F)c(C(=O)N3CCOCC3)c2)OC1(C)C	208926633	VWFNKKCIHXFWEC-UHFFFAOYSA-N	335.184	1.597	30	50	EDEA	
N#Cc1ccc(CCC(=O)N2CCOC[C@@H]2[C@H]2CCC[C@H]2O)cc1	331710931	CVWDVTLRTMLWPQ-KZNAEPCWSA-N	328.412	1.879	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cnc(-c3ccncn3)nc2O)N=N1	2325887323	GMOSAUBQZOIHHN-UHFFFAOYSA-N	337.343	1.335	30	50	EDEA	
CC(=O)[C@@H]1[C@H](c2cccnc2)c2c(C)[nH]c(=O)c(C#N)c2C[C@@]1(C)O	170622391	JZGZUQUVLQAEMQ-ZHALLVOQSA-N	337.379	1.594	30	50	EDEA	
CCn1ncnc1C/N=C(/O)N1CCCN(c2ccccc2)CC1	328588638	MGBFTBGDAVQOQD-UHFFFAOYSA-N	328.420	1.924	30	50	EDEA	
CC(C)c1noc([C@@H](/N=C(/O)Nc2cccnn2)C2CCOCC2)n1	328630609	PZYZRBSIDZVFGE-ZDUSSCGKSA-N	346.391	2.477	30	50	EDEA	
C=CCNC(=O)CNC(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)cc1	181197085	PPSLVJAIPORVBV-UKRRQHHQSA-N	337.807	1.771	30	50	EDEA	
Cn1c(Cn2ccnc2)nnc1[C@@H]1CCCN(c2cc(C#N)ccn2)C1	95359158	SXVCPOKFCHXTGE-OAHLLOKOSA-N	348.414	1.711	30	50	EDEA	
CS(=O)(=O)N[C@H]1CCC[C@@H]1CNC(=O)c1cccc(CC#N)c1	268332274	FJJOEDQMSXRKCS-CABCVRRESA-N	335.429	1.200	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cnc(C3CCOCC3)nc2O)N=N1	2325893545	CYFKGISUEVHISJ-UHFFFAOYSA-N	343.387	1.772	30	50	EDEA	
CCOC(=O)CN(N=O)C1=C(N2CC2)C(=O)c2ccccc2C1=O	4530604	IMMNJSJAQJWNLY-UHFFFAOYSA-N	329.312	1.139	30	50	EDEA	
CN(C)C(=O)N1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1	4629033	AWFTWJCJCPVDQW-UHFFFAOYSA-N	328.332	1.142	30	50	EDEA	
C[C@]1(CO)Cc2ccccc2N1CC(=O)N(CCC#N)CCC#N	328598746	OHUOOUGNNHQPAF-GOSISDBHSA-N	326.400	1.456	30	50	EDEA	
N#C[C@@H]1N(C(=O)[C@H]2CCn3cncc3C2)CCC[C@]12CCCCO2	329865921	AQTGELYRDKXUCJ-QILLFSRXSA-N	328.416	1.899	30	50	EDEA	
Cc1ccc(C#N)c(N2CCC[C@@](O)(c3cn(C(C)C)nn3)C2)n1	284431599	DRWINQLGXPVTCG-KRWDZBQOSA-N	326.404	1.922	30	50	EDEA	
C=CCN1C[C@@]2(C(=O)O)CN(Cc3cn(CCC)nc3C)C[C@H]2C1=O	77470479	WBUSQMORRHZLFY-YJBOKZPZSA-N	346.431	1.133	30	50	EDEA	
COC[C@@H]1CN(C(=O)Cc2cccc(OCC#N)c2)CC(C)(C)O1	285559507	RFNMYDKYRJNFJY-INIZCTEOSA-N	332.400	1.784	30	50	EDEA	
N#Cc1ccc(NC[C@@H]2CCN([C@@H](C(N)=O)c3ccccc3)C2)nc1	222200850	WOPQUJYETFLUSF-MAUKXSAKSA-N	335.411	1.914	30	50	EDEA	
COc1nccc(N2CCC[C@H](c3nccn3CC(N)=O)C2)c1C#N	95524840	SFFIDBNFXDALGW-LBPRGKRZSA-N	340.387	1.028	30	50	EDEA	
N#Cc1c(NC(=O)CN2CC[C@H](NC(N)=O)C2)sc2c1CCCC2	1875254425	SDVKVKQLPFCSAH-JTQLQIEISA-N	347.444	1.180	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC[C@H](n3cc(C(=O)O)nn3)C2)N=N1	952876341	NLOIJTQVSYTWMP-LBPRGKRZSA-N	344.375	1.496	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NC[C@H]2CC(=O)N(C3CC3)C2)o1	952979945	GLWYCSOPALBPDD-GFCCVEGCSA-N	330.384	1.143	30	50	EDEA	
N#Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(Cc3cccnc3)C2)cc1	952871657	AGKLOYWCUUGALV-QGZVFWFLSA-N	334.379	1.618	30	50	EDEA	
Cc1c(Cl)cnc(N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)c1C#N	277996581	NGWCXFDQYINMFQ-JSGCOSHPSA-N	331.807	1.861	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)CC[C@H]1CCCOC1	170652328	LPOAIJIHUKLOIS-CYBMUJFWSA-N	336.413	1.878	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n(CC(C)C)c(C)c(C)n23)n(C)c1=O	10233650	YERSMEOMVRSTPW-UHFFFAOYSA-N	329.404	1.608	30	50	EDEA	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCC[C@H](N2CCCC2)CC1	253397718	PXIBTKBHENJYGM-CABCVRRESA-N	328.482	1.273	30	50	EDEA	
CCn1cc(NC(=O)N2CCn3c(C#N)ccc3[C@H]2C)c(C(N)=O)n1	2325827257	AJDYWMRIQVVRFV-SNVBAGLBSA-N	341.375	1.284	30	50	EDEA	
COC(=O)c1sccc1CSc1nc(=O)n2ncc(C#N)c2[nH]1	2325863458	KTOMNEYTSJIJHH-UHFFFAOYSA-N	347.381	1.430	30	50	EDEA	
C#CCCC1(CCNC(=O)c2nnn(-c3ccn(C)n3)c2C)N=N1	2325887370	KTYFRSAWELWELN-UHFFFAOYSA-N	326.364	1.005	30	50	EDEA	
C=CCN(c1ccc(C(=O)NCc2cccnc2)cc1)S(C)(=O)=O	4933173	VVZLALNDQPCZGW-UHFFFAOYSA-N	345.424	1.964	30	50	EDEA	
Cn1nccc1/C=C/C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1	114311856	TUFXLMIEPYHMEN-DVBCCOPCSA-N	335.411	1.670	30	50	EDEA	
C=C(C)CN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CCC)c(=O)n1C	10329993	OOAMHIQUPXIFMG-LBPRGKRZSA-N	344.419	1.640	30	50	EDEA	
CCOC(=O)/C(=N\Nc1ccc(Cl)cc1[N+](=O)[O-])NC(C)=O	12338492	LQGCZIGGEPSYBR-UHFFFAOYSA-N	328.712	1.673	30	50	EDEA	
CCN1CCN(/C(O)=N/[C@H]2CC[C@@H](C(=O)N3CCCCC3)C2)CC1	328588504	RQJXBJAADMRZBP-CVEARBPZSA-N	336.480	1.719	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(C(O)=Nc2ccc(OC)nc2)CCO1	328627728	MZSQWAMWJKLURO-LBPRGKRZSA-N	332.364	1.321	30	50	EDEA	
N#C[C@@H]1CN(C(=O)c2ccc(N3CCCC3)nc2)CCN1C1CC1	371622296	OZVRDVAAPSMCGS-MRXNPFEDSA-N	325.416	1.494	30	50	EDEA	
CCOCCN1CCN(CC(=O)Nc2sccc2C#N)C[C@H]1C	240551546	GUOOWNKZULKXSK-CYBMUJFWSA-N	336.461	1.601	30	50	EDEA	
C[S@](=O)c1nncn1-c1nc2c(c(C#N)c1C#N)CCCCCC2	280734740	NOWYSXISTODPTF-DEOSSOPVSA-N	340.412	1.802	30	50	EDEA	
Cc1nnc([C@@H]2COCCN2C(=O)[C@@H](C)Oc2cccc(C#N)c2)o1	328611142	KOLTVBHLIMTUMU-ABAIWWIYSA-N	342.355	1.617	30	50	EDEA	
N#C[C@@H]1CCOC[C@H]1S(=O)(=O)N1CCC[C@@]12CCCSC2	2325782541	FXUPLGLTWXAYAH-MJBXVCDLSA-N	330.475	1.606	30	50	EDEA	
C=CCN1C(=S)N(c2ccc(OC)cc2)[C@@H]2CS(=O)(=O)C[C@H]21	4192104	KPDKWMCLHQGVSX-ZIAGYGMSSA-N	338.454	1.454	30	50	EDEA	
Cc1nc(C)c(C#N)c(S[C@H]2CCCN(c3ccn(C)n3)C2=O)n1	150862266	MGFUPGDGBDUMQN-ZDUSSCGKSA-N	342.428	1.986	30	50	EDEA	
CCN1CCN(C(O)=Nc2ccc(F)cn2)C[C@H]1c1nccn1C	328615230	ARVYLIBIKDYNDA-ZDUSSCGKSA-N	332.383	1.879	30	50	EDEA	
CNCCN1C(=O)CC[C@H]2CN(Cc3ccccc3C#N)CC[C@H]21	72478050	IFGQWIORVUZRAV-ZWKOTPCHSA-N	326.444	1.591	30	50	EDEA	
CC(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cccc(C#N)c1	77386621	DUMKTVUJADLLPY-OAHLLOKOSA-N	335.429	1.628	30	50	EDEA	
CO[C@@]12CC[C@@H](OCC(=O)O)C[C@@H]1N(Cc1cc(C#N)c(C)[nH]1)CC2	299783167	KCSJEOKGTPDBCH-SOLBZPMBSA-N	347.415	1.808	30	50	EDEA	
O=C([C@@H]1CCCO1)N1CCCN(Cc2cc(C#CCO)cs2)CC1	1529172906	KMWSCYIPOQMPST-KRWDZBQOSA-N	348.468	1.305	30	50	EDEA	
CC(/C=C/B1OC(C)(C)C(C)(C)O1)=C\B1OC(=O)CN(C)CC(=O)O1	169794860	UUZQAUAVLHAZQJ-ANKZSMJWSA-N	349.001	1.180	30	50	EDEA	
N#C[C@H]1CN(C(=O)NCC(F)(F)F)C[C@@]12C(=O)Nc1ccccc12	378260118	FWOTWYSPOAVBFD-LKFCYVNXSA-N	338.289	1.604	30	50	EDEA	
N#Cc1c(-c2cccc3nonc23)cc(-c2cc(C(=O)O)[nH]n2)nc1N	71712152	XDKSCSXKZZQAMU-UHFFFAOYSA-N	347.294	1.827	30	50	EDEA	
Cc1ccc(C#N)c(N2CCC[C@@]3(CCC(=O)N(CCCO)C3)C2)n1	77440278	RXNVRHNWOUACMN-IBGZPJMESA-N	342.443	1.853	30	50	EDEA	
C#CC[N@@+]1(C)[C@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1C[C@H]2O	252441189	JQICIHDXPAIITB-VSOYCCJCSA-N	344.431	1.050	30	50	EDEA	
CC#CCN(C)S(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1	871969911	XEIAENAVILIOGD-UHFFFAOYSA-N	331.777	1.447	30	50	EDEA	
COc1cc(NCC(=O)N[C@](C)(C#N)C2CC2)cc(OC)c1OC	169982571	CPPKPCOYCCILGD-QGZVFWFLSA-N	333.388	1.933	30	50	EDEA	
C=CCNS(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1	12343816	OYQPJVGCJVBLMD-UHFFFAOYSA-N	331.397	1.476	30	50	EDEA	
CCCS(=O)(=O)N1CCCC[C@H]1C(O)=Nc1cnc(OC)cn1	328590615	KBRJNBSMDAMXCN-NSHDSACASA-N	342.421	1.668	30	50	EDEA	
Cc1nc(C/C(O)=N/[C@H]2CCCN(c3nccn(C)c3=O)C2)cs1	328654086	XDRROEYMWBPIIA-LBPRGKRZSA-N	347.444	1.713	30	50	EDEA	
Cc1ccncc1N/C(O)=N/[C@@H]1CCCN(c2nccnc2O)C1	328629844	IRYHFIHUGSNKJE-GFCCVEGCSA-N	328.376	1.881	30	50	EDEA	
N#Cc1cc(Cl)ccc1CN1CC[C@@H](S(=O)(=O)NC2CC2)C1	363703155	QWAUALACFHLZFW-OAHLLOKOSA-N	339.848	1.868	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCN(C3Cc4ccccc4C3)CC2)cn1	426552143	WTCHKSPFHBVVQL-UHFFFAOYSA-N	332.407	1.878	30	50	EDEA	
CCC[C@H]1CN(Cc2c[nH]cn2)C[C@@H]1NC(=O)C1(C#N)CCOCC1	92061556	HGGLYEFDMRYGMY-HOCLYGCPSA-N	345.447	1.447	30	50	EDEA	
COc1ccc(Br)c([C@H](CO)N(C)C(=O)CC#N)c1	296864256	JMEDFLCBNDDVLP-LBPRGKRZSA-N	327.178	1.863	30	50	EDEA	
C=CCOc1ccccc1NC(=O)NCCCN1CCNC(=O)C1	299765690	BRXLUMILASZWCF-UHFFFAOYSA-N	332.404	1.195	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(c2cc(Cl)ccc2C#N)C1	886065790	UMYORHQQMOATGI-INIZCTEOSA-N	331.807	1.914	30	50	EDEA	
CCCCCCCC(=O)N1CCS(=O)(=NS(C)(=O)=O)CC1	408517246	DGPKOEZDXJTTTR-UHFFFAOYSA-N	338.495	1.617	30	50	EDEA	
C#CCN1CCC(C(=O)N2CC[C@](C(=O)OCC)(C(C)C)C2)CC1	192942224	JTQWCYGJASUVOA-LJQANCHMSA-N	334.460	1.769	30	50	EDEA	
COc1ncc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cc1C	2325863592	PJKMVTJZAYFJBH-UHFFFAOYSA-N	328.357	1.294	30	50	EDEA	
N#Cc1c(-c2ccc(Br)cc2)c(C#N)c(=O)n(N)c1N	3200295	ASPVOHOEHGUKOJ-UHFFFAOYSA-N	330.145	1.317	30	50	EDEA	
C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(C(=O)OC)cc1	4949440	RDUOQLBXIKPULI-AWEZNQCLSA-N	346.408	1.995	30	50	EDEA	
C#C[C@@H](C)NS(=O)(=O)Cc1cc(OC)ccc1Br	252492929	MXVLPLKQHUWELW-SECBINFHSA-N	332.219	1.899	30	50	EDEA	
NC(=O)c1noc([C@H]2CCCN2CCC/N=C(/O)C2CCCC2)n1	328630544	JMMXUFKLAQPVSB-GFCCVEGCSA-N	335.408	1.842	30	50	EDEA	
C#CCN1CCN(S(=O)(=O)Cc2cc(C(C)(C)C)on2)CC1	253416231	FBGRIEXIDOGIBB-UHFFFAOYSA-N	325.434	1.053	30	50	EDEA	
N#C[C@H](Cn1nc(C(F)(F)F)cc1O)C(=O)Nc1ccccn1	181293280	ALTQCBIQRVBNCN-MRVPVSSYSA-N	325.250	1.781	30	50	EDEA	
COCCN1CC[C@H](CN(C)S(=O)(=O)c2ccccc2C#N)C1	670453889	CDYODCTZARBJBL-CQSZACIVSA-N	337.445	1.147	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)N=N1	952881349	MPMOSWDHPOEICA-AWEZNQCLSA-N	332.404	1.192	30	50	EDEA	
C[C@@]1(O)CCCN(c2ccc(C#N)c(N3CCC[C@@](C)(O)C3)n2)C1	278294532	GJONWLWINVVQDT-QZTJIDSGSA-N	330.432	1.656	30	50	EDEA	
Cc1cc(=O)n2c3ccccc3n(C[C@H](O)Cn3ccnc3)c2c1C#N	1058528	KQMRYWLNFORQCM-CQSZACIVSA-N	347.378	1.692	30	50	EDEA	
Cc1nc(C)c(C#N)c(S[C@H]2CCCN(c3cnn(C)c3)C2=O)n1	150861852	QOOLXZJRADVIJI-AWEZNQCLSA-N	342.428	1.986	30	50	EDEA	
CCc1cc(C#N)c(NC(=O)C2CCN(S(C)(=O)=O)CC2)s1	253415921	FBYAQQZKJMWPMV-UHFFFAOYSA-N	341.458	1.792	30	50	EDEA	
CCc1onc(C)c1/C(O)=N/[C@H]1CCCN(c2nccn(C)c2=O)C1	328651472	VXYHJWKHHDMFAF-LBPRGKRZSA-N	345.403	1.613	30	50	EDEA	
CN(C)c1cc(/C(O)=N/C2CC(N(CC(=O)O)CC3CC3)C2)ccn1	328630964	JYYCQAYTLIDWCE-UHFFFAOYSA-N	346.431	1.780	30	50	EDEA	
Cc1nn(C)c(C)c1OC/C(O)=N/[C@H]1CCO[C@@H]1c1cnn(C)c1C	330280748	SXXCQIPZWWWKBQ-WMLDXEAASA-N	347.419	1.944	30	50	EDEA	
Cc1c(C#N)c(N2CCC(CS(N)(=O)=O)CC2)nc2ccccc12	297128042	MXLWWXDTBQFQEB-UHFFFAOYSA-N	344.440	1.920	30	50	EDEA	
COc1ccc(N2C[C@H](NC(=O)c3ccc(C#N)nc3)CC2=O)cc1	252509689	YTLFYHIQYTYFNM-CQSZACIVSA-N	336.351	1.497	30	50	EDEA	
CC#CCN(C)C(=O)c1nc(C)c(C)c(N2CC[C@@H](N(C)C)C2)n1	1875404041	RJXCPTPCSXETEA-OAHLLOKOSA-N	329.448	1.329	30	50	EDEA	
CC(C)CNC(=O)c1ccc(NC(=O)N2CC[C@@](O)(CC#N)C2)cc1	952878852	DIJWTHSVMDVTIX-SFHVURJKSA-N	344.415	1.955	30	50	EDEA	
CC#CC(=O)NC[C@@]1(CO)CC12CCN(C(=O)OC(C)(C)C)CC2	1875376640	DSVDASGRIVITIN-GOSISDBHSA-N	336.432	1.526	30	50	EDEA	
O=C([C@H]1CO1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1	1875372329	CZADEDYLQNNRSL-OAHLLOKOSA-N	329.425	1.853	30	50	EDEA	
Cc1c([C@H]2CN(c3ccc(F)cc3C#N)C[C@@H]2C(N)=O)cnn1C	886080524	XDJVGMZSLLDIAP-CABCVRRESA-N	327.363	1.445	30	50	EDEA	
Cc1nnc(CN2CCN(C(=O)c3ccc(C#N)cc3)CC2)s1	1775997847	NQZOHIRRTXWOCU-UHFFFAOYSA-N	327.413	1.676	30	50	EDEA	
CN(C)S(=O)(=O)C[C@H](C#N)C1CCN(C(=O)OC(C)(C)C)CC1	1775993761	JZMFJQJZKUEYAI-ZDUSSCGKSA-N	345.465	1.665	30	50	EDEA	
CCCc1nc([C@@H]2CN(C(=O)c3cc(C#N)cn3C)CCO2)n[nH]1	363120913	WECSYDWYQDFOJM-ZDUSSCGKSA-N	328.376	1.181	30	50	EDEA	
N#Cc1ccc(=N[C@@H]2CCCN(c3nc4ccccc4[nH]3)C2)[nH]c1N	2325873571	LSLZRVKENKGBOI-CYBMUJFWSA-N	333.399	1.915	30	50	EDEA	
C#CC[C@]1(C(=O)NN2CCCCC2=O)CCCN1C(=O)OC(C)(C)C	225473683	SZDAOWKKGDRHTP-GOSISDBHSA-N	349.431	1.823	30	50	EDEA	
N#Cc1ccc(CNC(=O)CN2CCOC[C@@H]2[C@H]2CCC[C@H]2O)cc1	284714988	HIILLEHMWOXQJB-KZNAEPCWSA-N	343.427	1.036	30	50	EDEA	
N#Cc1cccnc1N1CCN(C(=O)[C@H]2COc3ccccc3C2)CC1	73070679	HVNBFGBIIKCWKW-QGZVFWFLSA-N	348.406	1.853	30	50	EDEA	
CC(C)[C@@](C)(C#N)NC(=O)CN(C)[C@H]1CCN(C2CCN(C)CC2)C1	241338654	MCTFMOLRKFVCNN-PKOBYXMFSA-N	349.523	1.141	30	50	EDEA	
COc1cc(OC)c2ncc(C#N)c(NCCc3nnc(N)o3)c2c1	286543841	DATXMEDSIFOLOC-UHFFFAOYSA-N	340.343	1.743	30	50	EDEA	
C#CCOc1ccc(CN[C@H]2CCCC[C@@H]2NS(C)(=O)=O)cc1	170606877	CHLIDMZUPQRNOV-IRXDYDNUSA-N	336.457	1.649	30	50	EDEA	
CCN1CCN(C[C@@H](C)CNc2nc3ccccn3c2C#N)CC1	170604149	DZKUUKIRQLUBPD-HNNXBMFYSA-N	326.448	1.891	30	50	EDEA	
CCNC(=O)C[C@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O	8576190	YZXUJXVUQKQQSG-GNUZOCDUSA-N	344.440	1.841	30	50	EDEA	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)C[C@H]1CNCCO1	55281952	CPFVLRPRACSCTL-HNNXBMFYSA-N	342.399	1.630	30	50	EDEA	
N#Cc1ccccc1N1CCC[C@@H](Nc2cncc(OCCO)n2)C1	376968199	PNOOKZQXDYNGNO-OAHLLOKOSA-N	339.399	1.800	30	50	EDEA	
CO[C@H]1C[C@@H](CN2CCCC2)N(S(=O)(=O)c2ccccc2C#N)C1	286331337	JUYBHDLXJDNVNI-HOTGVXAUSA-N	349.456	1.432	30	50	EDEA	
Cc1cc(N2CCC3(CC2)NC(=O)C[C@@H]3C(=O)O)nc(C)c1C#N	95372260	BLEIOHJIPFJSCA-CYBMUJFWSA-N	328.372	1.130	30	50	EDEA	
CO[C@@H]1CCN([C@H]2CCC[C@H]2NS(=O)(=O)c2ccccc2C#N)C1	886079690	UJDIRDZTJOWTAP-OAGGEKHMSA-N	349.456	1.478	30	50	EDEA	
Cn1ccc(N2CCC[C@H](O/N=C/C(=O)Nc3ccccc3)C2=O)n1	170642541	WNGWSVNRIHFWIM-QCUKBLKESA-N	341.371	1.557	30	50	EDEA	
C=CCNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc2ccccc2c1	15066333	ACSVNVVFJBPGHT-SFHVURJKSA-N	337.423	1.833	30	50	EDEA	
CCC[C@@]1(CO)CN(c2nc(C)c(C(=O)OC)cc2C#N)CC[C@H]1O	1857738490	KEAGFCQCYRWBGW-QAPCUYQASA-N	347.415	1.398	30	50	EDEA	
C[C@@H]1CCCN([C@H](C)CNC(=O)NCCCc2n[nH]c(N)c2C#N)C1	229810577	WYLWONBGJNDECA-CHWSQXEVSA-N	347.467	1.216	30	50	EDEA	
N#Cc1ccccc1S(=O)(=O)N1C[C@@H](CO)Cc2ccccc21	366155446	NNSCSPNSHKXWQI-ZDUSSCGKSA-N	328.393	1.918	30	50	EDEA	
CC(C)(C(=O)N[C@H]1CCc2ncnn2C1)c1cc(F)cc(C#N)c1	286081781	SKCOXQCKJFVGEE-AWEZNQCLSA-N	327.363	1.698	30	50	EDEA	
COc1ccc2c(c1)OC[C@@H](CNC(=O)C1(C#N)CCOCC1)C2	91745176	TWRRWKGFYMQYPU-CYBMUJFWSA-N	330.384	1.683	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H]2CC(=O)N(CC(F)(F)F)C2)N=N1	1875367458	DMRCPOBYUQIMFL-JTQLQIEISA-N	330.310	1.622	30	50	EDEA	
C[C@@]1(NCC(=O)O)CCN(CC(O)=Nc2ccc(Cl)cn2)C1	328605225	MNZOZVZOEDTBOC-CQSZACIVSA-N	326.784	1.462	30	50	EDEA	
Cc1noc([C@@H]2[C@@H](C)OCCN2C(=O)Cc2ccc(C#N)cc2)n1	347450668	ONVGTOUPFIARPI-BZNIZROVSA-N	326.356	1.781	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)Nc2ccnn2C)cn1	328642156	QWQQHUHWDREYDF-STQMWFEESA-N	335.387	1.092	30	50	EDEA	
CC(C)c1nc2n(n1)C[C@H](/N=C(/O)c1cn([C@H]3CCOC3)nn1)CC2	330013497	AAECBUMKRZCSQG-NEPJUHHUSA-N	345.407	1.274	30	50	EDEA	
OC1=NC[C@@H]2CN(/C(O)=N/CC[C@@H]3COc4ccccc4O3)CCN12	330112145	BQFCWKYNKZBMKV-CHWSQXEVSA-N	346.387	1.044	30	50	EDEA	
CN(C)c1ncccc1O[C@H]1CCN(C(=O)c2ccc(C#N)nc2)C1	372534608	WXJDXDDKYALNOR-HNNXBMFYSA-N	337.383	1.708	30	50	EDEA	
Cc1nnc([C@@H]2COCCN2CC(=O)NC2(C#N)CCCCC2)o1	444741518	HNPVKGJUNTXRIK-ZDUSSCGKSA-N	333.392	1.094	30	50	EDEA	
C=CCN1C[C@@H]2CN(C(=O)c3ccccc3N(C)C)C[C@]2(C(=O)O)C1	96139810	RPGHPWCUCCIMJW-AUUYWEPGSA-N	343.427	1.397	30	50	EDEA	
C#CC1CN(C(=O)c2c(Br)n[nH]c2Br)C1	1875276376	TZBWRIGIPPWPSP-UHFFFAOYSA-N	332.983	1.640	30	50	EDEA	
CC1(C)CO[C@@H]1CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1	1875302230	GALXWEMGBJXPEV-OAHLLOKOSA-N	328.416	1.711	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC(N(CC)CC(=O)O)CC2)N=N1	952876135	BJFMUGQXYYYERK-UHFFFAOYSA-N	334.420	1.740	30	50	EDEA	
Cn1cnc(C(=O)N2CCN(c3ccc(C#N)cc3Cl)CC2)c1	278538883	ZVAVGYMFMMSBAU-UHFFFAOYSA-N	329.791	1.908	30	50	EDEA	
N#Cc1cc2n(n1)CCCN([C@H]1CCC(=O)N(CC3CC3)CC1)C2	1506415640	AEXVLTQUUBGLCV-INIZCTEOSA-N	327.432	1.752	30	50	EDEA	
COc1ccc([C@@H]2[C@@H](C)[C@@]3(O)C[C@@](C#N)(C(=O)N3)C2(C#N)C#N)cc1	169298704	LSFCELFCWAUWCH-ZHPMQELBSA-N	336.351	1.181	30	50	EDEA	
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21	528856	CACGMTLDFMEITO-HXUWFJFHSA-N	349.342	1.856	30	50	EDEA	
C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(N)=O	8785169	LMOJHGUCLCULLO-UHFFFAOYSA-N	349.391	1.362	30	50	EDEA	
N#Cc1cccc(NCC2(O)CCN(c3cccc(C#N)n3)CC2)n1	420657999	YBWRXHRFKIHPMR-UHFFFAOYSA-N	334.383	1.663	30	50	EDEA	
CN1CCC(N2CCC(/N=C(/O)N3CCC[C@@H]3CCO)CC2)CC1	330267091	HXPFSEJIESYMEG-QGZVFWFLSA-N	338.496	1.306	30	50	EDEA	
Cc1nnc2ccc(N[C@@H]3CCCN(c4ccccc4C#N)C3)nn12	363395346	JCAQBUZWWSBVRC-OAHLLOKOSA-N	333.399	2.385	30	50	EDEA	
Cc1ccccc1/C(O)=N/[C@H](C(=O)N1CCO[C@H]([C@H](C)O)C1)C(C)C	331355905	RFKRQOFJVHQSTR-XIRDDKMYSA-N	348.443	1.932	30	50	EDEA	
N#CC1(NC(=O)CN2C[C@@H]3CN(Cc4ccccc4)C[C@@H]3C2)CCC1	619295274	GIXHTXLUTQUTLZ-HDICACEKSA-N	338.455	1.613	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1)c1nccnc1C#N	275733378	PCRHLVNYSGIKQM-KBPBESRZSA-N	329.383	1.131	30	50	EDEA	
CCOC1CC(CNCc2cccc(C#N)c2)(N2CCOCC2)C1	195459900	SWWNGEGBCSYJDV-UHFFFAOYSA-N	329.444	1.918	30	50	EDEA	
C#CCN(C(=O)CN1C[C@H](C(F)(F)F)CCC1=O)c1nccs1	2325771218	IBBUOLOGQSZOSL-SNVBAGLBSA-N	345.346	1.910	30	50	EDEA	
COC(=O)CCSC1=CC(=O)C(SCCC(=O)OC)=CC1=O	118915505	BZBWWMNDMWSOAG-UHFFFAOYSA-N	344.410	1.499	30	50	EDEA	
N#Cc1cccnc1-n1cc(NC(=O)NCCC2(O)CCC2)cn1	252501737	UIUTWHAEVZVRCQ-UHFFFAOYSA-N	326.360	1.566	30	50	EDEA	
C[C@H](/C(O)=N/Cc1cccs1)N1CCO[C@@H](c2nncn2C)C1	328646679	SULQMXLTIVIGQQ-DGCLKSJQSA-N	335.433	1.795	30	50	EDEA	
Cc1ccccc1NC(=O)CC(=O)N1CCCn2nc(C#N)cc2C1	65407147	WDYGPJBGBKPRGE-UHFFFAOYSA-N	337.383	1.824	30	50	EDEA	
C=C1C(=O)[C@]23C[C@H]1CC[C@@]2(O)[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@H]21)[C@@H]3O	261492772	AZDQVPBPXMWTKM-IWRFGKRASA-N	346.423	1.756	30	50	EDEA	biogenic
C=CCN(CC=C)S(=O)(=O)CCCS(=O)(=O)C(F)(F)F	952879489	DWIIEQIVUISGRL-UHFFFAOYSA-N	335.369	1.315	30	50	EDEA	
C=C(C)C[C@H](NC(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1)C(=O)O	630317459	PWBCTYDSPANSCU-KBPBESRZSA-N	337.420	1.450	30	50	EDEA	
N#CCC1(O)CN(C(=O)c2csc(I)c2)C1	186833651	MUKFCYXCOFBUMN-UHFFFAOYSA-N	348.165	1.453	30	50	EDEA	
C[C@H](C(=O)NS(=O)(=O)c1cccc(C#N)c1)N(C)CC(F)(F)F	194873999	DISLJINKEDAUTA-SECBINFHSA-N	349.334	1.246	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H]2Cc3ccc(F)cc3C(=O)O2)N=N1	2325891605	QERYPXWCPZPACF-AWEZNQCLSA-N	329.331	1.989	30	50	EDEA	
N#Cc1cc(Br)ccc1N1CC[C@](O)(c2c[nH]nn2)C1	284597820	QTAQEPYJSNQYQA-CYBMUJFWSA-N	334.177	1.537	30	50	EDEA	
C[C@@]1(C2CCN(c3c(F)cc(C#N)cc3F)CC2)NC(=O)NC1=O	374206112	CRNZYKQEZXETKO-INIZCTEOSA-N	334.326	1.651	30	50	EDEA	
C=CCNC(=O)CNC(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)cc1	181197127	PPSLVJAIPORVBV-HIFRSBDPSA-N	337.807	1.771	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1	245226805	LUXXXGQXPQRRPJ-LQJMXCFYSA-N	327.296	1.441	30	50	EDEA	
CN(c1cccc(C#N)c1)[C@@H]1CCN(c2nc(C3CC3)nc(=N)[nH]2)C1	1875310649	XAGPVJYIOZUSEF-OAHLLOKOSA-N	335.415	1.748	30	50	EDEA	
CC1(C)OB(CC2CC3(CCN(C(=O)C(N)=O)CC3)C2)OC1(C)C	1875368703	LJYCJPBVBLSVRM-UHFFFAOYSA-N	336.241	1.583	30	50	EDEA	
C[C@@H](C(=O)N1CCCC1)N1CCN(c2cc(C#N)cc(Cl)n2)CC1	888096237	ZJTQPCHVUSUBQG-ZDUSSCGKSA-N	347.850	1.740	30	50	EDEA	
C=CCOc1c(Cl)cc(CNC[C@H]2CNC[C@@H]2CO)cc1OC	55244209	AYEKCZKTPYPHJA-UONOGXRCSA-N	340.851	1.831	30	50	EDEA	
C=C[C@@H](N[C@@H]1CCCN(Cc2ccc(F)cc2F)C1=O)C(=O)OC	253395032	DSBCIMHQZBQLRD-HUUCEWRRSA-N	338.354	1.773	30	50	EDEA	
CCO[C@H]1C[C@@H](N(C)S(=O)(=O)c2cccnc2C#N)C12CCC2	253433385	WJGJDYIKQCVNGH-CABCVRRESA-N	335.429	1.921	30	50	EDEA	
COc1c(C(=O)Nc2n[nH]c(C3CC3)c2C#N)cnc2c1cnn2C	359718752	QTZQBMAREXJIKC-UHFFFAOYSA-N	337.343	1.701	30	50	EDEA	
Cc1cc(NC(=O)[C@H]2CC(=O)N(C)c3ccccc32)nn1CCC#N	371418251	YLRLURYAQPVMKR-AWEZNQCLSA-N	337.383	2.194	30	50	EDEA	
COc1cccc(C(=O)NCC(=O)N2CCCC(C)(C)[C@H]2C#N)c1	277406693	BUHFLDMETBVTHV-OAHLLOKOSA-N	329.400	1.966	30	50	EDEA	
CN1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1	169955727	UCQMWNLQUJLXKN-UHFFFAOYSA-N	334.244	1.872	30	50	EDEA	
Cc1cc(F)cc2c(N3CC[C@H](NC(=O)CO)C3)c(C#N)cnc12	2325815864	YHMMSUWNDRJZGC-ZDUSSCGKSA-N	328.347	1.241	30	50	EDEA	
N#C[C@@H](C(=O)NCc1ccccc1)C(=O)c1cnn(-c2ccccc2)n1	126853371	BUFSHOVIIHGBHU-MRXNPFEDSA-N	345.362	1.906	30	50	EDEA	
CCC(CC)n1ncc(/C(O)=N/[C@@H](CO)CN2CCOCC2)c1C	328593545	IAJGMCHJCRWIHH-CQSZACIVSA-N	338.452	1.550	30	50	EDEA	
Cc1nc(CN2CCC[C@@H](N(C)C(=O)c3ccc(C#N)cc3)C2)no1	371043673	SDVSLWXSYTZUAH-MRXNPFEDSA-N	339.399	1.986	30	50	EDEA	
Cc1cccc(N2N=C(C(=O)N3CCN(C)[C@H](C#N)C3)CCC2=O)c1	372173372	QAAJPLINHZNSAL-OAHLLOKOSA-N	339.399	1.144	30	50	EDEA	
N#Cc1cc(CN2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)ccc1F	285487992	MBKJSCYASAKPBY-DOTOQJQBSA-N	331.391	1.800	30	50	EDEA	
CC(=O)N1CC2(CCN(Cc3cc(C#N)n(C)c3)CC2)C[C@H]1C(=O)O	91410395	XSBSTQJIMWQFRY-INIZCTEOSA-N	344.415	1.184	30	50	EDEA	
C#CCCC1(CCC(=O)NC2CCN(C[C@@H]3CCOC3)CC2)N=N1	952881631	PDGLGTWCUGGDBA-HNNXBMFYSA-N	332.448	1.959	30	50	EDEA	
CO[C@@H]1C[C@H](c2ncc[nH]2)N(S(=O)(=O)CC2(C#N)CCCC2)C1	888077524	GNMPPROHUVITPO-CHWSQXEVSA-N	338.433	1.585	30	50	EDEA	
CC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)NCc2ccnc(C#N)c2)C1	1362624295	XVOCJQVHVVMVKV-UKRRQHHQSA-N	328.416	1.854	30	50	EDEA	
C=CCN(Cc1ccccc1C)C(=O)Cc1cnc(O)n(C)c1=O	1506429324	WZTQLBBIFADPRL-UHFFFAOYSA-N	327.384	1.552	30	50	EDEA	
C=C(C)CN1CCN(C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)CC1	19731406	UFCXHBGRFURQHO-AWEZNQCLSA-N	341.411	1.391	30	50	EDEA	
Cc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccccc32)c(C)c1	6556654	XZLUIDXZNRKDNY-UHFFFAOYSA-N	329.381	1.938	30	50	EDEA	
O/C(=N/Cc1nc(C(F)(F)F)n[nH]1)[C@H]1CCCN1C1CCOCC1	330084915	CKAHZOUVZGJWQF-SNVBAGLBSA-N	347.341	1.923	30	50	EDEA	
Cc1ncc(S(=O)(=O)N2CC(O)=N[C@@H]3CCCC[C@H]32)cc1C#N	330196508	QJAGRKSEBLQWIA-ZIAGYGMSSA-N	334.401	1.534	30	50	EDEA	
N#Cc1cccc(CNC(=O)CN2C[C@@H](CO)Cc3ccccc32)c1	366352479	FSMKKWXGWXOGCA-KRWDZBQOSA-N	335.407	1.846	30	50	EDEA	
C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CCN1	237693441	LLYYSVYTFZSMKK-VIFPVBQESA-N	333.335	1.559	30	50	EDEA	
CCCc1cc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)no1	82166491	FIVHLDNFMBUWEV-UHFFFAOYSA-N	325.372	1.856	30	50	EDEA	
CCn1cc(CC(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)cn1	225459159	CMJUFXKYHNIEPM-UHFFFAOYSA-N	335.371	1.596	30	50	EDEA	
C#CCNC(=O)[C@@H](NC(=O)c1ccc(OC)c2ccccc12)[C@@H](C)O	426435468	YLLCAXFESIGIDT-PXAZEXFGSA-N	340.379	1.077	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)Nc2nc(-c3ccncc3)ns2)cn1	182563379	XTSORUZEYDWVLY-UHFFFAOYSA-N	344.381	1.668	30	50	EDEA	
Cc1cc(C#N)ccc1C(=O)N1CCC[C@](O)(Cc2nncn2C)C1	886084976	QFMJBTJYQJFCHI-SFHVURJKSA-N	339.399	1.205	30	50	EDEA	
CCOc1ccc([C@@H](COC)NC(=O)N2CCN(C)[C@@H](C#N)C2)cc1	253416547	KYRJCIJPPDCSEA-DOTOQJQBSA-N	346.431	1.622	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H]2C[C@]3(C)CCCN3S2(=O)=O)N=N1	2325891363	BKRYLVYXXHRGJK-JSGCOSHPSA-N	338.433	1.025	30	50	EDEA	
C#Cc1cccc(NC(=O)C(=O)Nc2ccc3oc(=O)n(C)c3c2)c1	120515689	FFYBPNLQYNRLFP-UHFFFAOYSA-N	335.319	1.690	30	50	EDEA	
COc1ccc(NC(=O)CO/N=C2/CCCc3nonc32)c(OC)c1	108600	USILKFROFDWINJ-PDGQHHTCSA-N	346.343	1.783	30	50	EDEA	
COC[C@H]1CN(CC(=O)Nc2oc(C)c(C)c2C#N)CC(C)(C)O1	284437618	BIGUBCOTRWEGQJ-CYBMUJFWSA-N	335.404	1.832	30	50	EDEA	
C=CCn1ncc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCNC)C2)c1C	72426455	XGGIPMDJKTUAMN-FUHWJXTLSA-N	345.491	1.410	30	50	EDEA	
COCc1ccc(C(=O)NS(=O)(=O)c2cccc(F)c2C#N)o1	160111948	CJNXRYFFZPPJQS-UHFFFAOYSA-N	338.316	1.555	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N[C@H]2CCC(=O)NC23CCC3)cc1F	291858076	BVXNUMOWLCUVGH-ZDUSSCGKSA-N	337.376	1.177	30	50	EDEA	
COCCN1CC[C@H](CNC(=O)c2cccc(C#CC(C)(C)O)c2)C1	824412407	NUTUEZDNAUKSEQ-QGZVFWFLSA-N	344.455	1.507	30	50	EDEA	
CNC(=S)N/N=C/c1c(O)cc([N+](=O)[O-])cc1Br	670422538	DTVBGPQPFCAMMQ-UUILKARUSA-N	333.167	1.491	30	50	EDEA	
CC(C)(C)OC(=O)N1CCN(C2CN(c3cc(C#N)ncn3)C2)CC1	888097198	DMZFWHMFKRSEAH-UHFFFAOYSA-N	344.419	1.090	30	50	EDEA	
COC(=O)c1ccsc1N1CC[C@H](Nc2cnc(C#N)cn2)C1=O	274695651	NOXDFFMMKYGVND-NSHDSACASA-N	343.368	1.414	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)Nc1ncn(CC(F)(F)F)n1	194998047	WRLTXPLRHAWEFZ-UHFFFAOYSA-N	345.306	1.821	30	50	EDEA	
C=CCOCCCNS(=O)(=O)c1ccc2c(c1)O[C@H](C)C(=O)N2	16647950	CUHBWXKXZYDQJZ-LLVKDONJSA-N	340.401	1.277	30	50	EDEA	
CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)cc1	19809228	POUOZDDIHDLLSR-MRXNPFEDSA-N	332.400	1.931	30	50	EDEA	
Cc1cc(=NCC[C@H]2CCCCN2S(C)(=O)=O)[nH]c(C)c1C#N	2356146203	WJKGEJNLMXPPJZ-CQSZACIVSA-N	336.461	1.608	30	50	EDEA	
Cc1ccc(O)c(C(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)c1	155619932	WDIPTJMPHIOWSA-CYBMUJFWSA-N	337.383	1.713	30	50	EDEA	
C=C[C@H](C)ONC(=O)N1CC(C)(c2nnc(C3CCOCC3)o2)C1	952891970	DHBIUVZBMVUBMX-NSHDSACASA-N	336.392	1.753	30	50	EDEA	
N/C(=N\OC(=O)CCCN1C(=O)CCC1=O)c1ccc(Cl)cc1	5047664	WITPFBUZIMGJKO-UHFFFAOYSA-N	337.763	1.433	30	50	EDEA	
C=CCOc1ccc(CN2C[C@H]3CNC[C@@]3(CO)C2)cc1CC=C	1772701880	ATDJHSABARZUTF-QUCCMNQESA-N	328.456	1.994	30	50	EDEA	
CN(Cc1cnn2c1CNCC2)c1cccc(-n2cccn2)c1C#N	2325770975	CNEKBVIKYRWZQB-UHFFFAOYSA-N	333.399	1.680	30	50	EDEA	
N#Cc1cc(CS(=O)(=O)N2C[C@@H](CN)CC23CCC3)cs1	2325801078	VGHOSMUBRXMXFN-GFCCVEGCSA-N	325.459	1.653	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc3nc(O)nc(O)c3c2)N=N1	2325893517	AYHZZJSCMOOXTL-UHFFFAOYSA-N	325.328	1.736	30	50	EDEA	
C=CCN(Cc1ccc(C)s1)C(=O)C[C@@H]1C(=O)N(C)C(=O)N1C	55154126	KEQLFLQNUNSTLK-CYBMUJFWSA-N	335.429	1.854	30	50	EDEA	
O/C(CN(Cc1cncnc1)[C@H]1CCCNCC1)=N/CC(F)(F)F	328603879	HHSWFSQRQGFQDH-ZDUSSCGKSA-N	345.369	1.940	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@@H]2C[C@@H]3CN(c4nnc(C5CC5)o4)C[C@@H]32)c1	1875406236	ZYHVPZHJMBAFJV-FRRDWIJNSA-N	338.371	1.401	30	50	EDEA	
CCN(CC#N)S(=O)(=O)CCCNC(=O)OCc1ccccc1	1775993870	NCJMFDPTDHCLIU-UHFFFAOYSA-N	339.417	1.478	30	50	EDEA	
N#Cc1cnc(NC(=O)c2ccc(CN3CC[C@H](O)C3)cc2)s1	65372030	CPZOBJIWKAEDSL-ZDUSSCGKSA-N	328.397	1.834	30	50	EDEA	
N#Cc1cccnc1N1CCC(NC(=O)c2n[nH]c(N)c2Cl)CC1	218733834	NQZHHNQBXQOACA-UHFFFAOYSA-N	345.794	1.311	30	50	EDEA	
CN1CC[C@H]2OCCN(C(=O)C(C)(C)Oc3ccc(C#N)cc3)[C@@H]2C1	285141092	FHDQHZCNLMKNLV-IAGOWNOFSA-N	343.427	1.647	30	50	EDEA	
C=CCOc1ccccc1NC(=O)N[C@@H]1CC(=O)N(CCOC)C1	96164596	YWEGMWDSVSOCHZ-CYBMUJFWSA-N	333.388	1.620	30	50	EDEA	
N#Cc1n[nH]cc1-c1cccc(C(=O)NCCCN2CCCC2=O)c1	299757272	JUCARJKBJIGAEE-UHFFFAOYSA-N	337.383	1.691	30	50	EDEA	
CCCCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	44351037	TYXAKMAAZJJHCB-XMTFNYHQSA-N	331.497	1.667	30	50	EDEA	in-vitro
C=CCN1CC[C@H](Nc2ccccc2C(=O)N2CCC[C@H](O)C2)C1=O	253420099	SJYXRAPPWYCRIA-YOEHRIQHSA-N	343.427	1.482	30	50	EDEA	
N#Cc1ccc2ncc(CN3CCN(Cc4ccccn4)CC3)n2c1	121947776	CCYQNKLEYVLXHE-UHFFFAOYSA-N	332.411	1.919	30	50	EDEA	
Cc1ccc(N2CCC[C@H](/N=C(/O)Nc3ccn(C(C)C)n3)C2)nn1	328588567	SPRLKGRYYIJIOH-AWEZNQCLSA-N	343.435	2.557	30	50	EDEA	
C[C@]1(c2ccccc2)COCCN1CC(=O)N(CCC#N)CCC#N	328595957	LLBNOYBXMHNMEC-LJQANCHMSA-N	340.427	1.890	30	50	EDEA	
O/C(=N/CCc1cnc(C2CC2)nc1)N[C@@H]1CCO[C@@]2(CCOC2)C1	329142998	LRVUOTASVMUPKU-QAPCUYQASA-N	346.431	1.738	30	50	EDEA	
N#Cc1ccc(CN2CC[C@H](NC(=O)c3n[nH]c4c3CCC4)C2=O)cc1	365170781	NKJDUZAVYWVIAV-INIZCTEOSA-N	349.394	1.301	30	50	EDEA	
CCOCCn1c(=O)[nH]c2cc(C(=O)N3CCC(C#N)CC3)ccc21	77354911	YIYNHHZCAQHMOJ-UHFFFAOYSA-N	342.399	1.742	30	50	EDEA	
O=[S@+]1(O)C[C@H]2NC(=S)N(c3cccc(Br)c3)[C@@H]2C1	334158097	PJJYYDDOWKKSNN-NXEZZACHSA-P	348.267	1.867	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC([C@@H]3OCC[C@H]3C(N)=O)CC2)N=N1	952879180	AXQVFKGCTRBMKR-ZBFHGGJFSA-N	346.431	1.471	30	50	EDEA	
Cn1nccc1CN1C[C@@H](F)C[C@H]1CNC(=O)c1ccc(C#N)cn1	328629454	IGDKRFKPAOCJRB-ZFWWWQNUSA-N	342.378	1.029	30	50	EDEA	
C#CCCC1(CCNC(=O)c2nnn(Cc3nnc(C)o3)c2C)N=N1	2325887308	FOBYKAWFPYSSNS-UHFFFAOYSA-N	342.363	1.022	30	50	EDEA	
C=CCN1CCN(C(=O)[C@]2(C)CC[C@H](C(=O)NCC)C2(C)C)CC1	55284390	QZRUTTIMPZRRRI-BEFAXECRSA-N	335.492	1.895	30	50	EDEA	
CCn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)c1ccc(C(N)=O)nc1	328632481	RYISDMXRCJTRSI-AAEUAGOBSA-N	329.360	1.232	30	50	EDEA	
OCc1ccc([C@@H]2CNC(=NCCN3CCc4ccccc43)N2)cc1	1875346343	ANIUDFXNPPABGH-SFHVURJKSA-N	336.439	1.832	30	50	EDEA	
N#CCOc1cccc(CC(=O)N[C@@H]2CCC[C@@H]2N2CC[C@@H](O)C2)c1	818526982	SGMYELFLZZUDLE-NXHRZFHOSA-N	343.427	1.235	30	50	EDEA	
COc1cn(C)c(C(=O)N(C)C[C@H](O)c2ccc(C#N)cc2)cc1=O	2325773713	XCMSXLKDEGDXNN-INIZCTEOSA-N	341.367	1.071	30	50	EDEA	
NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1Cc1ccccc1	55939	ZCPGZDCCMMVIJT-UHFFFAOYSA-N	332.363	1.635	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/[C@@H]2C[C@H]2c2ccccc2)CCO1	328629158	ONDINQRRHGMCLV-ZNMIVQPWSA-N	327.388	1.659	30	50	EDEA	
CCn1cc(-c2c(C#N)c(N)nc3c2c(=O)[nH]c(=S)n3C)cn1	20607381	ZREBUQOFURECOT-UHFFFAOYSA-N	327.373	1.328	30	50	EDEA	
N#Cc1cccnc1N1CC[C@]2(CCCN(C3CCOCC3)C2=O)C1	91365314	PQDBEIKWODWKTN-LJQANCHMSA-N	340.427	1.951	30	50	EDEA	
N#CCCN(CCC#N)C(=O)Cn1nnc(-c2ccccc2)c1C#N	952992422	MVGDQTZMIPFERH-UHFFFAOYSA-N	333.355	1.473	30	50	EDEA	
Cn1c(N[C@H](c2ccccc2)[C@H]2CCCO2)c(C#N)c(=O)n(C)c1=O	171372551	GIEYTARSCNSDJQ-HUUCEWRRSA-N	340.383	1.288	30	50	EDEA	
Cc1ccc(S(=O)(=O)OC2C[C@@H]3CC[C@H](C2)S3(=O)=O)cc1	16952598	JEZRJXMJICDNBJ-QXMXGUDHSA-N	330.427	1.809	30	50	EDEA	
C=CCN[C@H]1CCc2c(c(C(=O)N3CCN(C)CC3)nn2CCC)C1	19884760	JEORONOQMDBHDP-HNNXBMFYSA-N	345.491	1.314	30	50	EDEA	
N#Cc1ccc(N2CC[C@H](S(=O)(=O)NC3CC3)C2)cc1Cl	129262404	QTKZCGADQYMHGV-ZDUSSCGKSA-N	325.821	1.872	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cn(C)c(=O)c3c2CCCC3)N=N1	2325887301	FATDHVJFQJUGIM-UHFFFAOYSA-N	326.400	1.960	30	50	EDEA	
COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)c1OC	4755659	AHRQFTFUQDHTAK-MIJYTDESSA-N	337.357	1.100	30	50	EDEA	
C=CCN1C(=O)N[C@](NC(=O)c2ccccc2)(C(F)(F)F)C1=O	4866411	BCDXNVZBYSXNFL-ZDUSSCGKSA-N	327.262	1.413	30	50	EDEA	
C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(N)=O	8785596	GIHXQEMBGYKVAR-UHFFFAOYSA-N	349.391	1.362	30	50	EDEA	
N#C[C@@H]1[C@H](c2cccs2)[C@@H](C(N)=O)C(=O)N[C@@]1(O)c1ccccc1	101948079	VVZPAAXEADGOSS-MBMVNNNZSA-N	341.392	1.048	30	50	EDEA	
C=CC[C@]1(C(=O)O)CCCN(c2nccc(N3CCC(O)CC3)n2)C1	91951530	CRQCUKOKEWPYHA-SFHVURJKSA-N	346.431	1.685	30	50	EDEA	
N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(C2CCOCC2)C3)cn1	91650642	SCDSSBOYZGLAPQ-KBXCAEBGSA-N	340.427	1.669	30	50	EDEA	
COCCN1C[C@H](CNC(=O)Nc2ccc(C)c(C#N)c2)CC1=O	96132125	BSKKKGATEVQIQO-ZDUSSCGKSA-N	330.388	1.483	30	50	EDEA	
N#Cc1cccc(NC(=O)CN2CCCC[C@H]2c2nc(=O)[nH][nH]2)c1	295333863	PFJLEDLZSSRAQB-ZDUSSCGKSA-N	326.360	1.135	30	50	EDEA	
COc1ccc(CN2CCC([C@@H](O)C(=O)NC3CC3)CC2)cc1C#N	299752208	SWFNVQPKEVACHC-GOSISDBHSA-N	343.427	1.418	30	50	EDEA	
CC(=O)NCc1cc(O[C@@H]2CCN(c3ncccc3C#N)C2)ccn1	886047289	AIQHQQXCAQQJJB-QGZVFWFLSA-N	337.383	1.642	30	50	EDEA	
CN1C(=O)C[C@@H](CNC(=O)c2cc(C#N)cn2C)[C@@H]1c1cccnc1	886033216	VOTFFLVERWQIGS-YOEHRIQHSA-N	337.383	1.241	30	50	EDEA	
CC(=O)N1C[C@H](NC(=O)c2ccnc(C#N)c2)CC[C@H]1C(F)(F)F	886051506	IQWFLDDSIRMFGD-YPMHNXCESA-N	340.305	1.625	30	50	EDEA	
C=CCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	119545	CNXYPPGERMARQV-UHFFFAOYSA-N	325.372	1.246	30	50	EDEA	
N#C[C@@H]1[C@H](c2ccsc2)[C@H](C(N)=O)C(=O)N[C@@]1(O)c1ccccc1	4832011	UFQCSHFAUUKBSK-UMPJEAMMSA-N	341.392	1.048	30	50	EDEA	
NC(=S)N1N=C(c2ccccc2)/C(=N/Nc2ccccc2O)C1=O	6557701	VGMAXICPYSHOIO-RGEXLXHISA-N	339.380	1.650	30	50	EDEA	
CN1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2C=O)CC1	170007712	AWHMBXLJFBPDQP-UHFFFAOYSA-N	330.237	1.550	30	50	EDEA	
COc1cc(/C(O)=N/C[C@@H]2C[C@H](F)CN2Cc2ccnn2C)on1	328629960	IVSLURCOAKBFMH-JQWIXIFHSA-N	337.355	1.334	30	50	EDEA	
CNC(=O)c1ccn([C@@H]2CCCN(c3cc(C)nc(C)c3C#N)C2)n1	328617381	CQDZQQMTBZVWDA-CQSZACIVSA-N	338.415	1.968	30	50	EDEA	
C=CCC(=O)N1CCN(CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21	82138846	IHKVWXMMTHLFPA-SJORKVTESA-N	348.468	1.115	30	50	EDEA	
Cc1cc(O)nc(N2CC[C@@H](Nc3cc(C#N)ccc3[N+](=O)[O-])C2)n1	952993555	YYMXLDKVAAZBQT-GFCCVEGCSA-N	340.343	1.961	30	50	EDEA	
C=CCn1cc(CN2CC[C@H]3[C@H](CCC(=O)N3CCCCO)C2)cn1	216954781	NLUGLKMHQXKTHG-MSOLQXFVSA-N	346.475	1.655	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)NC[C@H]1C[C@@H](O)CN1Cc1ccccc1	375750704	WIZYDIZXQRWIEA-NCXUSEDFSA-N	344.455	1.719	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(Cc3ccnn3C)CC2)N=N1	2325892882	OIFPDWGRVYBKFN-UHFFFAOYSA-N	328.420	1.420	30	50	EDEA	
C#CCCC1(CCC(=O)N2C[C@H](C(=O)OC)OCC23CCC3)N=N1	2325892929	SYVOAPUXIVOEJI-CYBMUJFWSA-N	333.388	1.665	30	50	EDEA	
C#CC[C@]1(C(=O)NC[C@H](O)C(C)C)CCCN1C(=O)OC(C)(C)C	225475199	KBDONDSSCTTXBV-KBXCAEBGSA-N	338.448	1.913	30	50	EDEA	
CC1(C)OB(c2ccc(C(=O)NCCO)c3ccccc23)OC1(C)C	170004497	ZQQKGZAEXMHPCM-UHFFFAOYSA-N	341.216	1.861	30	50	EDEA	
CCN1CCN(C(=O)c2sccc2C#N)C[C@H]1c1nccn1C	328642233	YHXYMTWECUODHD-ZDUSSCGKSA-N	329.429	1.872	30	50	EDEA	
O/C(=N/[C@H]1CCOC2(CCOCC2)C1)c1cncc(-n2ccnn2)c1	328734518	ILNCYLNSDKARHE-AWEZNQCLSA-N	343.387	1.695	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CC/N=C(/O)c1ncoc1C1CC1	328919532	SNVNAFDZWHAWST-WUHRBBMRSA-N	341.367	1.664	30	50	EDEA	
Cc1noc([C@@H]2CN(CCOc3ccccc3C#N)CCN2C)n1	285093133	YRXLNQGJXULKHZ-HNNXBMFYSA-N	327.388	1.617	30	50	EDEA	
C=CCN1C[C@@]2(C(=O)O)CN(c3nccc4ccccc34)C[C@H]2C1=O	77484822	CGVDTLJWCKZQGF-HNAYVOBHSA-N	337.379	1.770	30	50	EDEA	
Cc1noc([C@@H]2CC(=O)N(C3CN(c4ccc(C#N)c(C)n4)C3)C2)n1	864307984	JNXHGHFUQURFKU-CYBMUJFWSA-N	338.371	1.158	30	50	EDEA	
Cc1nc([C@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)n[nH]1	584887450	CBSSDSZMGZPKDF-ZDUSSCGKSA-N	342.399	1.848	30	50	EDEA	
N#Cc1nccc(N2CCC(c3nccc(-c4cncnc4)n3)CC2)n1	952895654	VFMJYHJNLPZGIQ-UHFFFAOYSA-N	344.382	1.979	30	50	EDEA	
C=CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(CC)CC1	1305518400	ZLSAGWXBVJOAKR-GOSISDBHSA-N	343.471	1.844	30	50	EDEA	
CO[C@H]1CCN([C@H]2CCC[C@H]2NS(=O)(=O)c2cccc(C#N)c2)C1	886079905	MDQMUPYSKNCLEG-UAGQMJEPSA-N	349.456	1.478	30	50	EDEA	
Cc1cc(C[C@@H]2CN(Cc3ccc(C#CCO)cc3)C[C@H]2O)on1	1529158809	NAHHHHNHAMXXJI-IEBWSBKVSA-N	326.396	1.362	30	50	EDEA	
CC1(C)CN(S(=O)(=O)c2ccccc2C#N)C[C@@]2(CCOC2)O1	373669945	FDHZVAWPOMPPTE-MRXNPFEDSA-N	336.413	1.517	30	50	EDEA	
C[C@H](NS(C)(=O)=O)C(=O)N1CCC[C@@H]1[C@@H](C#N)c1ccccc1	330519803	ZDHUHLSVNCQFSV-AEGPPILISA-N	335.429	1.222	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCC[C@H](N3CCCS3(=O)=O)C2)s1	331815548	LXXOBGUENAPSAO-NSHDSACASA-N	339.442	1.260	30	50	EDEA	
CN1CCC[C@@H](N2CCN(C(=O)/C=C/c3ccccc3C#N)CC2)C1	363656447	YVZHXOJJXOWBTC-CSHXORCISA-N	338.455	1.810	30	50	EDEA	
CN1C[C@H](/N=C(/O)[C@@H]2CCCN(C(=O)Cc3ccccc3)C2)CC1=O	329098088	YSBJTUUSRGGTFD-HZPDHXFCSA-N	343.427	1.655	30	50	EDEA	
Cn1ncc(C#N)c1NS(=O)(=O)c1cnn(-c2ccccc2F)c1	156288090	OGILVZLMAGRUCR-UHFFFAOYSA-N	346.347	1.417	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CN)cc1C(F)(F)F	238058350	UNLGASYTNHOXQX-SNVBAGLBSA-N	333.335	1.689	30	50	EDEA	
COc1ccccc1N1C[C@H](C(=O)Nc2[nH]cnc2C#N)CC1=O	1851452546	KOGKMXVYHUYYRC-SNVBAGLBSA-N	325.328	1.282	30	50	EDEA	
C=CCn1nc(C)c(C(=O)N2CCc3[nH]nc(C(=O)O)c3C2)c1C	1857668455	CRPPOGJMJPNPQY-UHFFFAOYSA-N	329.360	1.306	30	50	EDEA	
Cc1nc2cncc(N3CCN(C(O)=Nc4cccnc4)CC3)n2n1	328627018	FRJVOIQDEVFELG-UHFFFAOYSA-N	338.375	1.195	30	50	EDEA	
COC(=O)[C@H](Sc1nc(=O)n2ncc(C#N)c2[nH]1)c1ccsc1	2325863058	TWJIAERLVKSPSZ-SECBINFHSA-N	347.381	1.357	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/C[C@]2(C)CCCS2)CCO1	328616401	BPGFNBYHLQNWKS-FZMZJTMJSA-N	325.438	1.388	30	50	EDEA	
CC1(C)[C@H](CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1O	1875292657	OPPGVVJVOMDYKB-LSDHHAIUSA-N	328.416	1.399	30	50	EDEA	
CCN1C(=O)C[C@@H](CNc2nc(C)cc(C#N)n2)[C@@H]1c1nccn1C	886033137	FYWWKVYVHGSUBQ-SWLSCSKDSA-N	339.403	1.412	30	50	EDEA	
Cn1cc([C@@H]2OCCC[C@H]2CNC(=O)c2ccc(C#N)n2C)cn1	888078400	NUNNALRDORLMMV-BLLLJJGKSA-N	327.388	1.528	30	50	EDEA	
Cn1ncc2c1CC[C@H](C(=O)N1CC(Oc3cccc(C#N)c3)C1)C2	2325813540	WVLVGNKVNQHMGU-AWEZNQCLSA-N	336.395	1.686	30	50	EDEA	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	113131583	UZHSEJADLWPNLE-ZWQIFLOQSA-N	327.380	1.301	30	50	EDEA	in-vitro
C=CCn1c(C)cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc12	4251020	PMZCVAUKZKULBB-UHFFFAOYSA-N	349.394	1.692	30	50	EDEA	
N#CC1(NC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)CCCC1	124757221	WFRRQXOORVJNKL-AWEZNQCLSA-N	325.372	1.059	30	50	EDEA	
Cn1cc(/C(O)=N/C2CC(N(CC(=O)O)CC3CC3)C2)ccc1=O	328621155	AINPBSFWDQYBTM-UHFFFAOYSA-N	333.388	1.018	30	50	EDEA	
CN1C(=O)C[C@@H](CNCc2cc(C#N)cs2)[C@@H]1c1cnn(C)c1	328617225	CMRSYFSAUKXYPG-BLLLJJGKSA-N	329.429	1.662	30	50	EDEA	
Cc1oncc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)[C@@H](C)n1cncn1	328650670	VQYBRHWMIXGQRW-SWHYSGLUSA-N	336.371	1.705	30	50	EDEA	
CO[C@H](C)c1noc(CN2CCCN([C@@H]3CC[C@H](C#N)C3)CC2)n1	328741522	IZPOCJYGUDMEIV-QLFBSQMISA-N	333.436	1.977	30	50	EDEA	
C1C[C@@H]2[C@@H]3[C@H]1O[C@@H]1O[C@]14[C@@H]1[C@@H]5[C@H]([C@H]34)[C@@H]2[C@@]23O[C@H]2O[C@@H]2CC[C@@H]1[C@H]2[C@@H]53	254478796	DANHJNLSSSRGNT-PGKLQPTHSA-N	326.392	1.778	30	50	EDEA	
C=CCN1C[C@H](C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)CC1=O	952961181	UCNYLEUFOWCWSU-CYBMUJFWSA-N	325.372	1.753	30	50	EDEA	
N#Cc1ccc(N2CCC[C@@](O)(c3cnn[nH]3)C2)c(Br)c1	793981584	ULJZZXLBHPZFTI-AWEZNQCLSA-N	348.204	1.927	30	50	EDEA	
C=CCNC(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCc1ccc(OC)cc1	12057514	KCJVLJPYXXKKND-JKSUJKDBSA-N	345.399	1.638	30	50	EDEA	
O=S1(=O)CCCN(/C(O)=N/[C@@H]2CCCOc3ccccc32)CC1	329023649	UNFUZVBBAXZFDD-CQSZACIVSA-N	338.429	1.935	30	50	EDEA	
C[C@@H]1CN(CCN2C[C@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)CCO1	241126013	JIYKCPSVDUJKKS-VCBZYWHSSA-N	340.427	1.053	30	50	EDEA	
COCCN(CCC#N)S(=O)(=O)N1CCC[C@@]2(CC=CCC2)C1	253397529	CEZIYFXVLKQZBY-INIZCTEOSA-N	341.477	1.916	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCCNC2)cc1C(F)(F)F	237833403	IMFFSYPJINJLEG-SNVBAGLBSA-N	347.362	1.855	30	50	EDEA	
CCN1CC[C@@H](N/C(=N/C)NCc2cccc(N(C)C)n2)C[C@H]1C	239637000	BIENHSWVTNWOHW-HUUCEWRRSA-N	332.496	1.685	30	50	EDEA	
C=CCN1C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@]2(C(=O)O)C1	91846246	XZJVLMAYSQLRTN-QMTHXVAHSA-N	342.321	1.504	30	50	EDEA	
CN(C)S(=O)(=O)NC[C@H]1CCCN(CC#Cc2ccccc2)C1	12708719	ZXKVMHXKYKGAIB-QGZVFWFLSA-N	335.473	1.146	30	50	EDEA	
CN(Cc1cccc(C#N)c1)C(=O)[C@@H]1COCCN1CC(F)(F)F	252502269	UPEVYGXQGFLRSN-AWEZNQCLSA-N	341.333	1.780	30	50	EDEA	
CN1CC[C@@H](C/N=C(/O)NCc2ccnn2C)[C@@H]1c1cccnc1	328632425	RUCLMRMMIMPIES-HOCLYGCPSA-N	328.420	1.512	30	50	EDEA	
Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccc2c(c1)OCO2	6926741	GOWLLGDLSKVUPL-BLLMUTORSA-N	326.234	1.455	30	50	EDEA	
C#CCOCCC(=O)N1CCOC[C@H]1c1nc(-c2cccs2)no1	374243450	HYNKQJJGKYAOLO-LBPRGKRZSA-N	347.396	1.738	30	50	EDEA	
CC(C)(C)OC(=O)N[C@H](CCCC#N)C(=O)NC[C@@H]1CCCO1	496387750	UPBGYZJUPKEOGJ-QWHCGFSZSA-N	325.409	1.869	30	50	EDEA	
CC(=O)N1C[C@H](NC(=O)c2ccc(C#N)cn2)CC[C@@H]1C(F)(F)F	886048355	ZNIGBCRVBPQSJC-DGCLKSJQSA-N	340.305	1.625	30	50	EDEA	
C=CCN(C)C(=O)c1cn(CCCCNC(=O)OC(C)(C)C)nn1	408520339	UTIWHLNPRHXGFD-UHFFFAOYSA-N	337.424	1.841	30	50	EDEA	
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)c(OC)c1	5578193	WVRIYRRBPMNRIX-LBMJDHPKSA-N	337.357	1.100	30	50	EDEA	
Cn1nccc1[C@@H](O)c1cc2n(n1)CCCN(c1ncccc1C#N)C2	218641683	BRULYZIYIWMRCT-KRWDZBQOSA-N	349.398	1.375	30	50	EDEA	
CO[C@H](C)c1noc(CN2CCCN([C@H]3CC[C@H](C#N)C3)CC2)n1	328741520	IZPOCJYGUDMEIV-ILXRZTDVSA-N	333.436	1.977	30	50	EDEA	
C[C@@H]1CN(C)c2ccccc2CN1S(=O)(=O)c1ccc(C#N)nc1	177014036	ZZZNWJQVAQWZSD-CYBMUJFWSA-N	342.424	1.982	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-]	252428570	NBPCIVDKMLSMAG-MVKIMTKESA-N	337.335	1.982	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NCc2cn3c(n2)SCC3)o1	828166369	DNLDXEZTOYJSBW-UHFFFAOYSA-N	331.397	1.634	30	50	EDEA	
C#C[C@@H]1CCCN(C(=O)[C@H](C)NS(=O)(=O)/C=C/c2ccccc2)C1	1875387181	SKONGIDEFISXLS-UBHMTTAUSA-N	346.452	1.837	30	50	EDEA	
C=CCNC(=O)[C@@H](C)N1CCC(CNC(=O)c2occc2C)CC1	952961250	ROMIGSJIDVVARX-CQSZACIVSA-N	333.432	1.721	30	50	EDEA	
N/C(=N\[N+](=O)[O-])Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	15836178	FQBRTZCTHFCHJZ-UHFFFAOYSA-N	344.287	1.765	30	50	EDEA	
C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1OC)CC(=O)N2	4944306	IEHWUNXTIMAELR-NSHDSACASA-N	341.392	1.978	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N[C@@H](CCc2ccccc2)C(=O)O)cn1	325929980	XFWMXUYFGFBTQB-HNNXBMFYSA-N	345.380	1.318	30	50	EDEA	
CN1CCC(N2CC[C@@H](NC(=O)c3ccc(F)c(C#N)c3)C2)CC1	375737662	DOZGJDNFNZKNGN-OAHLLOKOSA-N	330.407	1.596	30	50	EDEA	
N#Cc1ccc(F)c(NC(=O)N2CC[C@H](CN3CCOCC3)C2)c1	888364454	BZPCGAQGWYFDCE-CQSZACIVSA-N	332.379	1.883	30	50	EDEA	
C#CCN1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O	1161431	MKMSUCWTDQATCZ-UKTHLTGXSA-N	327.365	1.547	30	50	EDEA	
C=CC[C@H](CC)NC(=O)NC[C@@]1(N2CCOCC2)CCSC1	252495412	OPXMRQUXUBHLTL-HOCLYGCPSA-N	327.494	1.848	30	50	EDEA	
C#CCCC1(CCC(=O)NCCS(=O)(=O)Nc2ccccn2)N=N1	2325886061	IEPCUFBOJNNVFN-UHFFFAOYSA-N	349.416	1.295	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H]2C[C@@H](N3CCOCC3)C2(C)C)N=N1	2325892218	FGMDVNSQTQLONQ-LSDHHAIUSA-N	332.448	1.958	30	50	EDEA	
CCNC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1	100424278	QDYLFGBKICAAQS-UHFFFAOYSA-N	338.521	1.361	30	50	EDEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1c(C)nn(C)c1C	2770638	MVZVOUCHJHYMMP-OAHLLOKOSA-N	345.399	1.891	30	50	EDEA	
N=C(O)c1cccc(C/N=C(/O)N[C@@H]2CCO[C@]3(CCOC3)C2)c1	329096140	BPLUQKDZFOEGLF-RHSMWYFYSA-N	333.388	1.912	30	50	EDEA	
CCN(CCC#N)C(=O)CN1CCNC(=O)[C@H]1c1ccccc1C	363881612	DHGDMGQRMBHMSJ-QGZVFWFLSA-N	328.416	1.230	30	50	EDEA	
N#C[C@]12C(=O)NC(=O)[C@]1(C#N)[C@H]1C=C[C@H]2[C@H]2C(Br)=C[C@@H]21	254846073	IWHHHNOLCACJGE-MNBNZCSFSA-N	330.141	1.003	30	50	EDEA	
CC(=O)NCc1cc(O[C@H]2CCN(c3ncccc3C#N)C2)ccn1	886047288	AIQHQQXCAQQJJB-KRWDZBQOSA-N	337.383	1.642	30	50	EDEA	
C=CCN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2	275273619	KFXWSDNFDVZFOF-UHFFFAOYSA-N	325.386	1.661	30	50	EDEA	
C=CCNc1ncnc2sc(C(=O)N3CCC[C@H]3C(N)=O)c(C)c12	15003437	GBZMHWAREUPZII-JTQLQIEISA-N	345.428	1.688	30	50	EDEA	
C[C@]1(C(=O)O)CCN(S(=O)(=O)c2cccc(Cl)c2C#N)C1	262506326	ZZLFHGXYWGARAJ-ZDUSSCGKSA-N	328.777	1.697	30	50	EDEA	
OCCC#Cc1ccc(CN2CCC[C@H](CN3CCOCC3)C2)cc1	215409301	BWMSSSXVCUGZTP-OAQYLSRUSA-N	342.483	1.965	30	50	EDEA	
Cc1nc(/C(O)=N/C2CCN([C@@H]3CCN(C)C3=O)CC2)c(C)s1	329168132	IXZGEXSFIQVXGA-CYBMUJFWSA-N	336.461	1.760	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N2CCC(N3CCC[C@H](C(=O)O)C3)CC2)c1	426673976	DEAGHNQYMJHQKH-ZDUSSCGKSA-N	330.388	1.288	30	50	EDEA	
N#Cc1ccccc1N1CCN(C(=O)NC[C@@H]2[C@H]3CCOC[C@H]32)CC1	1875313113	XCVOIYXXURVYDN-BRWVUGGUSA-N	340.427	1.672	30	50	EDEA	
N#Cc1ccc(C(=O)N[C@@H]2C[C@@H](Cn3ccnc3)C[C@H]2O)cc1Cl	1875402308	FKIUQVFVCKEZAV-HFBAOOFYSA-N	344.802	1.978	30	50	EDEA	
Cc1nc([C@@H]2CCCN2CC(=O)N(CCC#N)CCC#N)[nH]c1C	952991754	DWWSHCDFTKLMOJ-HNNXBMFYSA-N	328.420	1.819	30	50	EDEA	
COCCNC(=O)c1cccc(NC(=O)c2ccc(C#N)nc2)c1C	952976555	SNWGOFHNLCMEHC-UHFFFAOYSA-N	338.367	1.890	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(CCOc2cccc(C#N)c2)C1	888077195	RNQILCIAIRTKKJ-SFHVURJKSA-N	341.415	1.135	30	50	EDEA	
C=CCCC(=O)N1CCC[C@H](n2cc(C(=O)NCC(C)C)nn2)C1	12279450	HNKZKDGFPQIOTL-AWEZNQCLSA-N	333.436	1.794	30	50	EDEA	
Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CC[C@@](C)(O)[C@@H](CC(C)C)C1	67867121	IMAFKFINXIEMHZ-KBXCAEBGSA-N	331.416	1.814	30	50	EDEA	
CN(C(=O)NCc1ccc(C#N)c(F)c1)[C@H]1CCN2CCO[C@H]1C2	333652853	KSGCZVDGKNRMHO-HOTGVXAUSA-N	332.379	1.312	30	50	EDEA	
CC(C)(C(=O)N[C@@H]1CCc2ncnn2C1)c1cc(F)cc(C#N)c1	286081785	SKCOXQCKJFVGEE-CQSZACIVSA-N	327.363	1.698	30	50	EDEA	
CC[C@@H]1OCCC[C@H]1C(=O)N1CCN(c2ncccc2C#N)CC1	277895970	QUTDJAPXFQUQEM-CVEARBPZSA-N	328.416	1.807	30	50	EDEA	
CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1O	5061264	DKIAGNNSQIXWKJ-LBMJDHPKSA-N	337.357	1.187	30	50	EDEA	
O=S(=O)(OCCOS(=O)(=O)c1ccccc1)c1ccccc1	1666654	LLHMWTOYUSTYGU-UHFFFAOYSA-N	342.394	1.797	30	50	EDEA	
Cc1cc(C)n(C(=O)c2cn(C[C@@H](O)c3cccc(C#N)c3)nn2)n1	409444154	DMMOYECUGWDCDD-MRXNPFEDSA-N	336.355	1.385	30	50	EDEA	
C[C@@H](CC1CC1)/N=C(/O)N1CCN(c2cncc3ncnn23)CC1	328642069	QUSSBFFNVVMPJF-LBPRGKRZSA-N	329.408	1.349	30	50	EDEA	
COc1ccc(CN[C@H]2CCN(C(=O)c3ccncc3)C2)cc1C#N	363853661	GBWXNQHYOHLUON-KRWDZBQOSA-N	336.395	1.966	30	50	EDEA	
C=CC[C@H]1N(C(=O)c2ccc(S(N)(=O)=O)cn2)CCCC1(C)C	330678506	LYXXWQGHNOHTPL-CQSZACIVSA-N	337.445	1.936	30	50	EDEA	
C=C(C)CN1CCN(S(=O)(=O)CCOc2ccc(F)cc2)CC1	952866571	CWZBIBPLHHTEQF-UHFFFAOYSA-N	342.436	1.728	30	50	EDEA	
CN1C[C@@H]2[C@@H](CCCN2C(=O)NCc2ccc(C#N)c(F)c2)C1=O	459101884	ACTWYMIBQSSNCV-UKRRQHHQSA-N	330.363	1.460	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(Cc2cc(C#N)ccc2OC)CCO1	328631791	KWZWJVGRNXDJIN-INIZCTEOSA-N	327.388	1.752	30	50	EDEA	
CN1C(=O)C[C@@H](CNc2ncc(C#N)cc2Cl)[C@@H]1c1cnn(C)c1	328615800	ZJNJKLVAYMFYJA-XHDPSFHLSA-N	344.806	1.972	30	50	EDEA	
N#Cc1ccc(CN2CCN(C[C@@H](O)c3ccccc3)CC2=O)cc1	364680132	ZGYGNNRSJZWWND-LJQANCHMSA-N	335.407	1.936	30	50	EDEA	
C#CCOC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O	45391762	VHCJWKDEXGPNCX-NSHDSACASA-N	328.365	1.494	30	50	EDEA	
N/C(=N\[N+](=O)[O-])NCC(F)(F)c1ncc(C(F)(F)F)cc1Cl	261494769	FKDWGFOCCQNZCZ-UHFFFAOYSA-N	347.631	1.942	30	50	EDEA	
N#Cc1c[nH]c2ccccc2c1=N[C@@H]1C[C@H](Cn2cccn2)C[C@H]1O	1875399108	OYHAPECECRZIIK-MORSLUCNSA-N	333.395	1.976	30	50	EDEA	
Cc1cc(C(=O)N2CCCN(c3nccnc3C#N)CC2)c(C)o1	1057095587	KSPXEVGCYLYGMQ-UHFFFAOYSA-N	325.372	1.911	30	50	EDEA	
N#Cc1cc2c(nc1N1C[C@@H](O)[C@H](Cc3cnccn3)C1)CCCC2	1704299778	KBSFOAOXXRALMY-CRAIPNDOSA-N	335.411	1.662	30	50	EDEA	
C#CCCC1(CCNC(=O)C2=C(C)N(C)c3ncnn3[C@@H]2C)N=N1	2325891206	YGGVSUOSMZRPCG-GFCCVEGCSA-N	327.392	1.645	30	50	EDEA	
O=C1CC(c2ccc(F)cc2)CC(=O)C1=CNCCN1CCNCC1	100027634	ICSDWUBYXSDJBO-UHFFFAOYSA-N	345.418	1.220	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O	253433022	QXBMLQIHNXCSFT-IOASZLSFSA-N	342.395	1.769	30	50	EDEA	
C[C@H](c1nnnn1C1CC1)N1CCCN(c2ncccc2C#N)CC1	375462194	LWWQVYPERHQEAP-CYBMUJFWSA-N	338.419	1.548	30	50	EDEA	
N#Cc1cccc(OCCN2CCC[C@@](O)(Cn3ccnn3)C2)c1	284600521	PTTWWQYZKDPUCT-KRWDZBQOSA-N	327.388	1.056	30	50	EDEA	
CNC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C#N)cc1Cl	183479916	FDHXMDTVKWIVOP-GFCCVEGCSA-N	341.820	1.501	30	50	EDEA	
O=C(CCN/C=C1/C(=O)Oc2ccccc2C1=O)Nc1ccccn1	828075351	LQUJWUJRZRTQFG-ACCUITESSA-N	337.335	1.686	30	50	EDEA	
O=C([C@@H]1CO1)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1	1875373265	XHNXHCANYQAETD-LBPRGKRZSA-N	331.290	1.794	30	50	EDEA	
C[C@H]1CN(C(=O)Cn2nnc(-c3ccccc3)c2C#N)C[C@@H](C)O1	952991950	FTLNWABQAHEQLW-BETUJISGSA-N	325.372	1.453	30	50	EDEA	
CCCN1CCC[C@@H](C(=O)N2CCN(c3cc(C#N)ccn3)CC2)C1	887268957	ZCDCQZSFEFPDGU-QGZVFWFLSA-N	341.459	1.724	30	50	EDEA	
C=C(C)CNC(=O)c1cn(CCCCNC(=O)OC(C)(C)C)nn1	408520332	GBLHPLACQHZPTF-UHFFFAOYSA-N	337.424	1.889	30	50	EDEA	
C=CCN(C(=O)c1cc(C)n2nc(C)cc2n1)[C@@H]1CCS(=O)(=O)C1	1506419175	ZSGVAOLTVLIIDO-CYBMUJFWSA-N	348.428	1.161	30	50	EDEA	
C=CCN(Cc1ccccc1OC)C(=O)CCNS(C)(=O)=O	55342354	NUTKGCVZHGMWBA-UHFFFAOYSA-N	326.418	1.149	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@H]1c1ccc(F)cc1	22863832	IRCGIVYTIDNSEY-INIZCTEOSA-N	347.390	1.015	30	50	EDEA	
Cc1ccc2c(c1)C(=O)N(CC(=O)N(CC#N)C1CCCC1)C2=O	125170919	KLCQLAJIEIKMCK-UHFFFAOYSA-N	325.368	1.886	30	50	EDEA	
Cn1ccnc(N2CCC(/N=C(/O)Nc3ccsc3)CC2)c1=O	328640264	PZIVYUUUKUFSOX-UHFFFAOYSA-N	333.417	1.837	30	50	EDEA	
COC[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc(F)c(C#N)c1	285092555	PQMDKMVZUYLZCC-RYUDHWBXSA-N	328.365	1.122	30	50	EDEA	
CN(C)C(=O)COC[C@H]1CN(c2cc(C#N)ccn2)CC(C)(C)O1	285143245	SSZHNBJXVSGDHC-CQSZACIVSA-N	332.404	1.042	30	50	EDEA	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC[C@H](Nc2ccccc2)C1	240626748	HIZWTPLQUFQEHU-HOCLYGCPSA-N	336.461	1.899	30	50	EDEA	
C=CCN1C[C@H](C(=O)Nc2c(C)c(C)cc3nc(O)[nH]c23)CC1=O	952961043	BIFXBTLNYHTFHY-LLVKDONJSA-N	328.372	1.858	30	50	EDEA	
C=C(C)C[C@H](NS(=O)(=O)c1ccc(C)c(N(C)C)c1)C(=O)O	630437959	JYYUDBUUWZUKQA-ZDUSSCGKSA-N	326.418	1.759	30	50	EDEA	
Cn1ccc(N2CCC[C@H](O/N=C(/N)Cc3ccc(F)cc3)C2=O)n1	170642647	BUSZCTULICDLBH-AWEZNQCLSA-N	345.378	1.586	30	50	EDEA	
COc1ccc([C@@H]2[C@H](C)[C@@]3(O)C[C@@](C#N)(C(=O)N3)C2(C#N)C#N)cc1	169298706	LSFCELFCWAUWCH-DQMHSYKWSA-N	336.351	1.181	30	50	EDEA	
Cn1c(C2=C(N)N(c3ccc(C(N)=O)cc3)CC2=O)nc2ccccc21	5182961	LWVREKMLUPBZOR-UHFFFAOYSA-N	347.378	1.389	30	50	EDEA	
Cc1nc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)Nc2ccon2)cs1	328655372	YGOKHVSMPBIPRT-JQWIXIFHSA-N	339.396	2.378	30	50	EDEA	
CCCS(=O)(=O)N1CCC[C@@H]1/C(O)=N/CCN1CC=CCC1	329088773	ICTGSHHCHGWOHZ-CQSZACIVSA-N	329.466	1.409	30	50	EDEA	
C[C@H](CN1CCOCC1)/N=C(/O)Nc1cn(C)nc1C(F)(F)F	331319103	HYXOYFHWLUDZFZ-SECBINFHSA-N	335.330	1.486	30	50	EDEA	
C[C@H](C#N)CN(C)C(=O)NCc1ccc(N2CCO[C@@H](C)C2)nc1	229808507	GSWKBFTVBXYOJJ-KGLIPLIRSA-N	331.420	1.608	30	50	EDEA	
CCCc1ncncc1C(=O)N1CCN(c2ccc(C#N)cn2)CC1	215178105	YJHHBUSRDDAACF-UHFFFAOYSA-N	336.399	1.658	30	50	EDEA	
C[C@H](CC(=O)N1CCCN(c2ccc(C#N)cn2)CC1)n1cccn1	1057175326	DMAPDGGZUXRNSS-OAHLLOKOSA-N	338.415	1.840	30	50	EDEA	
Cc1nsc(N2CCN(CCOc3ccccc3C#N)CC2)n1	266880684	XAJKHJYJELODOC-UHFFFAOYSA-N	329.429	1.919	30	50	EDEA	
C#CCCC1(CCC(=O)Nc2ccnn2CCN2CCOCC2)N=N1	2325892884	OMSMKJOBKWVGQY-UHFFFAOYSA-N	344.419	1.510	30	50	EDEA	
CC1(C)C[C@@H](N/C(O)=N/CCS(C)(=O)=O)c2ccc(F)cc2O1	328588885	RWFIENKWKFDMOQ-GFCCVEGCSA-N	344.408	1.976	30	50	EDEA	
O=C1CN(Cc2ccc(C#CCO)cc2)CCN1CCc1ccccc1	216508821	FPHZLDRFBODYHZ-UHFFFAOYSA-N	348.446	1.917	30	50	EDEA	
N#Cc1ccccc1OCC(=O)N1CCOC[C@@H]1[C@@H]1CCC[C@H]1O	286566966	ZWRDEYFWBFYUKX-ARFHVFGLSA-N	330.384	1.325	30	50	EDEA	
N#C[C@@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C1CC1	245503798	IWDZOBZDWJQANY-CVEARBPZSA-N	347.440	1.648	30	50	EDEA	
C#C[C@H](Cc1ccc(F)cc1)N(C)C(=O)C[C@H]1C=CS(=O)(=O)C1	1875297761	CPLXKQGSMPNEEM-GDBMZVCRSA-N	335.400	1.777	30	50	EDEA	
Cn1ccnc(N2CCC[C@H](NC(=O)c3ccc(C#N)cc3)C2)c1=O	275866678	XWCIYVAVOMYRST-HNNXBMFYSA-N	337.383	1.051	30	50	EDEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cccc(OC)c1	101773480	BIUXZEVTMVMYQA-NKFCBESUSA-N	343.379	1.951	30	50	EDEA	
Cn1ccc(N2CCC[C@@H](/N=C(/O)N3CCC(F)(F)C3)C2=O)n1	329477788	OJHIKGSBHRQISD-SNVBAGLBSA-N	327.335	1.171	30	50	EDEA	
C[C@H](/N=C(/O)N1CCC[C@H](n2cncn2)C1)c1nnc2ccccn12	329693871	FJBYVKCLMKMNLX-STQMWFEESA-N	340.391	1.633	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1CCC[C@H](N2CCCCC2=O)C1	368908367	ZYOUAUIFOUHWLY-ZDUSSCGKSA-N	348.428	1.119	30	50	EDEA	
N#Cc1ccc(N2CC[C@@]3(CCCN(C4CCOCC4)C3=O)C2)nc1	91986593	HLHVQPLYNRGISJ-IBGZPJMESA-N	340.427	1.951	30	50	EDEA	
CCc1nnc(N[C@@H]2C[C@H](Cn3cccn3)C[C@H]2O)c(C#N)c1CC	1875398737	CPWMJVPEOYLEQP-JCURWCKSSA-N	340.431	1.921	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2C[C@H]3COC[C@@]3(c3nnc(C)o3)C2)n1	952849168	ZWIPKCZHCOXCAN-GUYCJALGSA-N	325.372	1.666	30	50	EDEA	
O=C(C#CC1CC1)NCc1c[nH]nc1[C@@H]1CCN(c2ncccn2)C1	952889464	FEYLPUAZTQBYGV-CQSZACIVSA-N	336.399	1.223	30	50	EDEA	
Cc1c([C@H]2CN(Cc3ccc(F)c(C#N)c3)C[C@@H]2C(N)=O)cnn1C	886071797	JYIUHALBLVBDPB-CVEARBPZSA-N	341.390	1.440	30	50	EDEA	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)cc1OC	19923052	AGOLNRFYXBZKGM-INIZCTEOSA-N	348.399	1.550	30	50	EDEA	
N#Cc1ccccc1S(=O)(=O)N1CCC(Nc2cccnn2)CC1	120873664	NKOVOJVKDFSNAY-UHFFFAOYSA-N	343.412	1.613	30	50	EDEA	
N#Cc1ccc(N2CCN(C(=O)[C@H]3CCCC(O)=N3)CC2)c(F)c1	328772190	DETLJRNZWQYKOD-CQSZACIVSA-N	330.363	1.855	30	50	EDEA	
N#Cc1ccccc1N1C[C@H](Cc2ccccc2)N(C(=O)CO)CC1=O	77519896	CUVURBRGAZWTFZ-KRWDZBQOSA-N	349.390	1.337	30	50	EDEA	
N#Cc1nc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)[nH]c1C#N	175294233	UVLMRIMQROODSR-UHFFFAOYSA-N	348.366	1.644	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc([N+](=O)[O-])o1	245226989	VKYNYPBNPCWUIW-GCDYTGCUSA-N	327.296	1.575	30	50	EDEA	
C#C[C@H]1CCCN1C(=O)c1cc(C)n(-c2cccc(-c3nn[nH]n3)c2)n1	1875324468	ZZTRLEJLVBHOKZ-AWEZNQCLSA-N	347.382	1.599	30	50	EDEA	
CO[C@@H]1C[C@H](c2ncc[nH]2)N(C(=O)COc2ccccc2C#N)C1	888077471	CRMSYYIMSSLJPF-ZIAGYGMSSA-N	326.356	1.649	30	50	EDEA	
N#CC[C@@H](O)CN1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1	253430290	QGUJQPLDJZXRMZ-QZTJIDSGSA-N	343.475	1.190	30	50	EDEA	
COC[C@H](O)[C@H](OC)[C@H](OC)[C@H](/C=N/c1ccc(C)cc1)OC	252444125	ZULUGNZSYRXYPQ-JMAQWQGYSA-N	325.405	1.750	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)[C@@H]1C[C@@H]31	253388589	VKYNYPBNPCWUIW-MJJSQNCMSA-N	327.296	1.575	30	50	EDEA	
O=C[C@]12O[C@@H]3CC[C@H]4[C@H]5[C@H]([C@H]1[C@H]34)[C@@H]1[C@@H]2[C@@H]2CC[C@@H]3O[C@@]5(C=O)[C@H]1[C@@H]32	254498506	CEPZFXRNVYYPKD-PHYQLHPHSA-N	326.392	1.463	30	50	EDEA	
N#Cc1ccc(C(=O)NC2CCN(C(=O)N3CCCC3)CC2)cn1	299801562	ZZJJOVOVDJKLPP-UHFFFAOYSA-N	327.388	1.363	30	50	EDEA	
N#Cc1ccccc1N1CCCN(C(=O)NCc2ccon2)CC1	747513166	NGCYJQJGOIXHBE-UHFFFAOYSA-N	325.372	1.968	30	50	EDEA	
COc1ccc(C#N)cc1CN1CC[C@@](O)(c2cn(C(C)C)nn2)C1	794082800	BNYZQEUNXUXQAS-SFHVURJKSA-N	341.415	1.833	30	50	EDEA	
Cc1noc([C@@H](NC(=O)c2ccc(C#N)cn2)C2CCOCC2)n1	328613584	SLPHSBHCKISJIG-AWEZNQCLSA-N	327.344	1.542	30	50	EDEA	
C=C(C)Cn1c(=O)c2c(nc3n(CC(C)C)c(C)cn23)n(C)c1=O	8764656	SZUWTCILVRVEGQ-UHFFFAOYSA-N	329.404	1.690	30	50	EDEA	biogenic
N#Cc1ccccc1N1CCC[C@@H](NC(=O)Cn2ccccc2=O)C1	365165194	NCGKJUZOKYCVMK-MRXNPFEDSA-N	336.395	1.505	30	50	EDEA	
C#CCCC1(CCNC(=O)Cc2cc(N)cc(C(=O)OC)c2)N=N1	2325900918	NMYUEKIHCGOGIV-UHFFFAOYSA-N	328.372	1.680	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1	100531728	LUXXXGQXPQRRPJ-UGKAPDLXSA-N	327.296	1.441	30	50	EDEA	
N#Cc1ccc(NCC(=O)N2C[C@@H](O)C[C@H]2c2cccc(F)c2)nc1	348242739	KXZFZLDIIXUQFS-HOTGVXAUSA-N	340.358	1.839	30	50	EDEA	
Cn1cc(N/C(O)=N/[C@@H]2CCCS(=O)(=O)C2)c(-c2ccccc2)n1	329532800	KAKIHGHGIHGXBG-CYBMUJFWSA-N	348.428	1.990	30	50	EDEA	
CNC(=O)c1ccc(/C=C/C(=O)N2CCN(C3CC3)[C@@H](C#N)C2)cc1	370986607	UJCBICJXTBCIPI-QVNOTHCHSA-N	338.411	1.258	30	50	EDEA	
Cc1nccn1CCC(=O)NC1CCN(c2ncccc2C#N)CC1	299762689	WQZKGDCBKCHOJX-UHFFFAOYSA-N	338.415	1.634	30	50	EDEA	
COc1ccc([C@H]2[C@H](C)[C@@]3(O)C[C@@](C#N)(C(=O)N3)C2(C#N)C#N)cc1	169298707	LSFCELFCWAUWCH-XBLNEZIDSA-N	336.351	1.181	30	50	EDEA	
N#Cc1cc(N2CCC[C@](O)(Cc3nc(C4CC4)no3)C2)ccn1	818147543	XJDJTMWNLRPMLX-KRWDZBQOSA-N	325.372	1.788	30	50	EDEA	
C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC[C@H]1C(=O)O	319041629	UJDOHQWGVJENLT-MWLCHTKSSA-N	342.804	1.943	30	50	EDEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NC)nc2c1=O	72458331	VFVFGRNPBSTEOY-UHFFFAOYSA-N	326.356	1.918	30	50	EDEA	
C=CCNS(=O)(=O)c1ccc(Nc2ccc(C(N)=O)cc2)cc1	2356164023	BFHLTOZSRSNWMM-UHFFFAOYSA-N	331.397	1.993	30	50	EDEA	
C=C(C)COc1ccccc1C(=O)N1CCNC(=O)[C@H]1CC(=O)OC	55281767	SEPAXCISKXMQCY-CQSZACIVSA-N	346.383	1.145	30	50	EDEA	
C[C@H](NS(C)(=O)=O)C(=O)N1CCC[C@@H]1[C@H](C#N)c1ccccc1	330519805	ZDHUHLSVNCQFSV-NWANDNLSSA-N	335.429	1.222	30	50	EDEA	
CC(C)C(=O)N1CCC[C@H](NS(=O)(=O)c2ccc(C#N)cc2)C1	534647816	GSMSBLDWLRCQOG-AWEZNQCLSA-N	335.429	1.484	30	50	EDEA	
N#Cc1ccc(OC[C@@H](O)CN2CCC(n3cccn3)CC2)cc1	304007607	TXBPPCNKFNRGMI-KRWDZBQOSA-N	326.400	1.832	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC(C(=O)Nc3nccs3)C2)N=N1	2325892828	IFPGSAKJUUSJBR-UHFFFAOYSA-N	331.401	1.896	30	50	EDEA	
OCc1cn([C@@H]2CCCC[C@@H]2N/C(O)=N/Cc2ccccc2)nn1	328604191	IUHIOBHHGMQSEZ-JKSUJKDBSA-N	329.404	1.958	30	50	EDEA	
N#Cc1cccnc1N1CCC(NC(=O)c2n[nH]c3c2CCC3)CC1	215123530	XOSLFPKGBNZQCW-UHFFFAOYSA-N	336.399	1.564	30	50	EDEA	
C=CCN1C[C@H](C(=O)N2CCCN(c3ccncc3F)CC2)CC1=O	1772814811	CEXPXWVGCOQJHO-CQSZACIVSA-N	346.406	1.294	30	50	EDEA	
C=CCN(CC=C)Cc1c(C(=O)N2CCOCC2)nc2ccccn12	19782376	WFXZQVORPJDZKD-UHFFFAOYSA-N	340.427	1.981	30	50	EDEA	
CC1(C)OB(c2ccc(S(=O)(=O)N3CCCC3)cc2)OC1(C)C	169794297	CGWAPBFNKZWFBE-UHFFFAOYSA-N	337.250	1.770	30	50	EDEA	
CCCCN/C(O)=N/S(=O)(=O)c1ccc(C(=O)OC(C)C)o1	2477834	CBXVSNAYNRZZDC-UHFFFAOYSA-N	332.378	1.837	30	50	EDEA	
CCn1cc(O[C@@H]2COC[C@@H]2NCc2ccc(C#N)c(F)c2)cn1	818230593	HTODHCDJXDHATO-DLBZAZTESA-N	330.363	1.850	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cncc(N3CCCC3=O)c2)N=N1	2325887478	VPGAOQIKVJSISV-UHFFFAOYSA-N	325.372	1.904	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@](C)(Cc2ccccn2)C(=O)O)N=N1	2325900746	IAGDYOYUNRPTRO-MRXNPFEDSA-N	328.372	1.939	30	50	EDEA	
CC[C@@H](C)N(CC#Cc1ccccc1)C(=O)c1cc(=O)[nH]c(=O)[nH]1	55414777	MKZFSAZVHUVJCC-CYBMUJFWSA-N	325.368	1.356	30	50	EDEA	
C=CCn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCNC)C2)cn1	72440612	FICHJGNYUVUEPV-DLBZAZTESA-N	331.464	1.101	30	50	EDEA	
Cc1csc(=O)n1CC/C(O)=N/C1CCN(c2nccn2C)CC1	330311152	VOAFGABQHBWRBZ-UHFFFAOYSA-N	349.460	1.967	30	50	EDEA	
N#Cc1cccc(CS(=O)(=O)N2CC[C@@H](Oc3cccnc3)C2)c1	132689569	ALZAQKXLYZUAKE-QGZVFWFLSA-N	343.408	1.936	30	50	EDEA	
C/C(=N\c1cc(S(N)(=O)=O)ccc1O)c1c(O)cc(C)oc1=O	227173232	UWKKWRTXPHIIBV-LZYBPNLTSA-N	338.341	1.148	30	50	EDEA	
CC(=O)N1C[C@@H](NC(=O)c2ccnc(C#N)c2)CC[C@@H]1C(F)(F)F	886051504	IQWFLDDSIRMFGD-WCQYABFASA-N	340.305	1.625	30	50	EDEA	
COCC/N=C(/S)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19859244	HYDLPTQRNVQCHT-UHFFFAOYSA-N	337.445	1.465	30	50	EDEA	
CC1(C)OB(c2ccc(OCCN3CCOCC3)cc2)OC1(C)C	169810288	ZHMKOJLQGMTKKB-UHFFFAOYSA-N	333.237	1.697	30	50	EDEA	
O=C1N=C(O)/C(=N\Nc2ccc(C(=O)c3ccccc3)cc2)C(=O)N1	4714103	PVKGXQSTLKIFAN-UHFFFAOYSA-N	336.307	1.892	30	50	EDEA	
CC(C)c1nn(C)cc1N=C(O)N1C[C@@H](N2CCOCC2)[C@H](C)C1	328588773	WGCZLJUVGDDIOG-UKRRQHHQSA-N	335.452	1.742	30	50	EDEA	
O/C(=N/CCc1cc(F)ccc1F)N1CCN2CCOC[C@H]2C1	328587385	KKXSZYUNRCFYEO-CQSZACIVSA-N	325.359	1.438	30	50	EDEA	
Cn1ccnc(N2CCC[C@@H](NC(=O)c3sccc3C#N)C2)c1=O	328626696	FJDIUHGNRAQIIC-GFCCVEGCSA-N	343.412	1.112	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/[C@@H]2COc3ccccc32)CCO1	328620114	GRTXSSJTDXMOCA-OCCSQVGLSA-N	329.360	1.236	30	50	EDEA	
O=S(=O)(N1CCCCCC1)N1CSC[C@H]1/C(O)=N/CC1CC1	328756087	TYWJDHVKAXZACT-ZDUSSCGKSA-N	347.506	1.849	30	50	EDEA	
N#Cc1cc(C(=O)N[C@H]2CCC(=O)N[C@@H]2[C@@H]2CCCO2)ccc1F	888094709	ARYHUJVNXZGSKB-DZKIICNBSA-N	331.347	1.253	30	50	EDEA	
N#C[C@@]1(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)CC12CCOCC2	2325814345	NMYDRZCYWNNGED-DNVCBOLYSA-N	339.395	1.136	30	50	EDEA	
Cc1nc([C@H](NS(=O)(=O)N(C)C[C@@H](C)C#N)c2ccccc2)n[nH]1	225706997	ZROMTMFOQCKWCE-SMDDNHRTSA-N	348.432	1.128	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2[C@H](C(N)=O)C[C@@H]3CCCC[C@H]32)cc1	252463425	OSWXCGUXEDAZOV-CFVMTHIKSA-N	333.413	1.365	30	50	EDEA	
Cc1cc(C)c(C#N)c(-c2cccc(C(=O)NC[C@H](O)CO)c2)n1	426656923	JDBGYQGLPPJHFZ-HNNXBMFYSA-N	325.368	1.320	30	50	EDEA	
C=CCN1CC[C@@]2(CCC1=O)CN(c1ccc(C#N)cn1)CCN2C	91725623	VZIUNBULNXAQAT-IBGZPJMESA-N	339.443	1.642	30	50	EDEA	
N#Cc1ccccc1S(=O)(=O)N(CC(=O)O)Cc1cccnc1	1875262938	GINLWSDVKVPPRL-UHFFFAOYSA-N	331.353	1.229	30	50	EDEA	
Cc1c([C@H]2CN(c3cccc(F)c3C#N)C[C@@H]2C(N)=O)cnn1C	886080456	SPSHKYNDRDRZRL-KGLIPLIRSA-N	327.363	1.445	30	50	EDEA	
COCCOCCCNc1ccc(B2OC(C)(C)C(C)(C)O2)cn1	169810156	FACUWUZVMKVUTN-UHFFFAOYSA-N	336.241	1.846	30	50	EDEA	
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C#N)cc1OC)C(=O)O	362282717	HVBVUDITEKIEMD-ZANVPECISA-N	326.374	1.344	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)O)cc1F	905190581	WIVUUYRTGSWPPL-LLVKDONJSA-N	326.349	1.715	30	50	EDEA	
C=CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CC=C)c(=O)n1C	4316675	SQMDKJBLFJXZLY-NSHDSACASA-N	328.376	1.026	30	50	EDEA	
C=CCNc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-]	4688172	OEIBEAKAHMMGTA-UHFFFAOYSA-N	340.405	1.274	30	50	EDEA	
C=CCNC(=O)NC(=O)CN(C)[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1	348800198	HBGSJMNSLGXVME-HZPDHXFCSA-N	349.406	1.989	30	50	EDEA	
C[C@@H]1CC[S@@](=O)CCN1S(=O)(=O)c1ccc(F)c(C#N)c1	239672585	BTYHUKKOAXBHMA-CFMSYZGJSA-N	330.406	1.229	30	50	EDEA	
C=CCN1C[C@@H]2CN(C(=O)c3ccc(CC)s3)C[C@]2(C(=O)O)C1	92022780	FVWLOHHGOCLUHE-SJKOYZFVSA-N	334.441	1.955	30	50	EDEA	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	250522921	NDGRDJMFIIIHCF-FZKGIZHTSA-N	328.459	1.292	30	50	EDEA	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1O	252428453	FPTBVGCSCOBTBZ-HDZHHZIPSA-N	338.363	1.788	30	50	EDEA	
CO[C@H]1CCN([C@H]2CCC[C@H]2N(C)C(=O)Cc2noc(C)c2C#N)C1	886082546	NAJAMDHLTPUQIJ-XKQJLSEDSA-N	346.431	1.497	30	50	EDEA	
C=CCn1c(CS(C)(=O)=O)nnc1N1CC[C@H](C(C)(C)C)C1	1342087668	VLIGJGQLZWDMBF-LBPRGKRZSA-N	326.466	1.881	30	50	EDEA	
COc1ccc(C(=O)Nc2[nH]nc(N3CCOCC3)c2C#N)cc1	1361437114	OSSQMBFXRCZWKO-UHFFFAOYSA-N	327.344	1.379	30	50	EDEA	
N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)Cc2cnc[nH]2)cc1	1565526519	CIOHZGOJXIPJJI-HOTGVXAUSA-N	326.356	1.177	30	50	EDEA	
CSc1nccn1-c1ccc(C(=O)N2CC(O)(CC#N)C2)cc1	170607722	FLDZEKQDMSSUJJ-UHFFFAOYSA-N	328.397	1.695	30	50	EDEA	
Cc1nnc([C@@H]2CN(C(=O)[C@H](C)Oc3ccccc3C#N)CCO2)o1	328609118	CHKKRFOUFXGFBJ-NHYWBVRUSA-N	342.355	1.617	30	50	EDEA	
C=CCn1c(Oc2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C	497443	PWHYDOOMXVERDR-UHFFFAOYSA-N	342.355	1.421	30	50	EDEA	
C=CCN1C(=S)N(c2ccc(OC)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21	4192100	KPDKWMCLHQGVSX-UONOGXRCSA-N	338.454	1.454	30	50	EDEA	
COC[C@H](O)[C@H](OC)[C@@H](OC)[C@@H](/C=N/c1ccc(C)cc1)OC	252444126	ZULUGNZSYRXYPQ-NEDCPUACSA-N	325.405	1.750	30	50	EDEA	
C#CCSCCN/C(=N/CC)N[C@H]1CCCN(c2cnn(C)c2)C1	128664202	KRPRAPDRTNROKB-HNNXBMFYSA-N	348.520	1.310	30	50	EDEA	
CC(C)n1cc([C@@]2(O)CCN(C(=O)c3cccc(C#N)c3)C2)nn1	284939495	WNSWMIFNUQIFPP-QGZVFWFLSA-N	325.372	1.464	30	50	EDEA	
C[C@H](/N=C(/O)N1CC[C@H](c2nccn2C)C1)[C@@H](C)N1CCOCC1	328801140	ZCPAMEOGRWPWNT-ZNMIVQPWSA-N	335.452	1.233	30	50	EDEA	
Cc1nc(C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)c(C)o1	293161782	XMVLEYTUONPCRD-OAHLLOKOSA-N	338.367	1.694	30	50	EDEA	
CO[C@@H]1C[C@H](c2ncc[nH]2)N(C(=O)Cc2ccc(OCC#N)cc2)C1	888077777	UMYSELYYNZHJMD-HZPDHXFCSA-N	340.383	1.843	30	50	EDEA	
C#C[C@@H](NC(=O)c1ccn(-c2cc(C)ccc2OC)n1)[C@H]1CCOC1	170600951	BSUBKYCOXDMMDR-LSDHHAIUSA-N	339.395	1.957	30	50	EDEA	
Cc1cc(NC(=O)[C@H](C)N2CCN(c3ccc(C#N)cn3)CC2)on1	193769733	GMGXAFIGYHHRMV-ZDUSSCGKSA-N	340.387	1.399	30	50	EDEA	
C=CCCC(=O)N1CCC(n2cc(C(=O)NCC(C)C)nn2)CC1	11872320	YIMNMYPFNVMCFY-UHFFFAOYSA-N	333.436	1.794	30	50	EDEA	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC(=O)O)cc1OC	34871	YTDVGLMSBSDBCC-HNNXBMFYSA-N	349.339	1.463	30	50	EDEA	
CC(C)(C)n1cnc(N=C(O)CN2C(=O)[C@@](C)(C3CC3)N=C2O)n1	329662898	PPXCDIRFDMWFPT-OAHLLOKOSA-N	334.380	1.546	30	50	EDEA	
C=CCNC[C@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O	71278978	FSZFORRVJOPWMT-GOSISDBHSA-N	334.416	1.333	30	50	EDEA	
N#Cc1cc(F)c(S(=O)(=O)N2CCO[C@@H](C3CC3)C2)c(F)c1	375332049	NHZWYXLZUFILTI-CYBMUJFWSA-N	328.340	1.636	30	50	EDEA	
C#C[C@@H](NC(=O)NCC1(N2CCOCC2)CC(OCC)C1)C(C)C	241774205	RNWZAZHJIAAVFC-UPTPFMHGSA-N	337.464	1.213	30	50	EDEA	
C#CCNC(=O)CN1CCCN(C(=O)c2csc(C)c2C)CC1	180056393	YXOHXODVLXOOIA-UHFFFAOYSA-N	333.457	1.262	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](C(F)(F)F)C2)c1	299746135	VOIBJDZFJCGVCI-GHMZBOCLSA-N	348.302	1.442	30	50	EDEA	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1nc(C(F)(F)F)n[nH]1	1364187215	DGOQUGXTAYXSBG-SSDOTTSWSA-N	345.306	1.735	30	50	EDEA	
CC[C@@H](CN/C(=N/C)NCc1ncnn1C)Oc1ccccc1F	86746680	ASPSVMPYLYTUFT-LBPRGKRZSA-N	334.399	1.477	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/[C@@H]2CCCc3occc32)CCO1	328630851	QHVZWJVDTCPEAH-OCCSQVGLSA-N	331.376	1.773	30	50	EDEA	
N#Cc1cccc(/C=C/C(=O)N2CCC(N3CCCNC3=O)CC2)c1	131254774	QXJULFDSNFCRIZ-AATRIKPKSA-N	338.411	1.978	30	50	EDEA	
N#Cc1c[nH]c(C(=O)NC[C@H](c2cccnc2)N2CCOCC2)c1	584887408	PDYQEBSDKMNWRG-MRXNPFEDSA-N	325.372	1.085	30	50	EDEA	
C=C(Br)CNC(=O)c1occc1CN1CCOCC1	1775986240	FWEKOZRGSZTREH-UHFFFAOYSA-N	329.194	1.750	30	50	EDEA	
Cn1cnc2c(c1=O)CCN(/C(O)=N/Cc1ccc(Cl)cn1)C2	330083482	HLBFBTDFLGGBGK-UHFFFAOYSA-N	333.779	1.301	30	50	EDEA	
C=C(C)CN1CCC(NC(=O)N2C[C@@H](C)O[C@]3(CCOC3)C2)CC1	241693903	QIRZUBKDSLBPIY-CRAIPNDOSA-N	337.464	1.616	30	50	EDEA	
C=CCN1C(=O)N[C@@](NC(=O)c2ccc(C)cc2)(C(F)(F)F)C1=O	4850925	GSIXZGNFWNKXNA-CQSZACIVSA-N	341.289	1.721	30	50	EDEA	
N#Cc1cccc(OCCN2CCC[C@H]2c2nc(C(N)=O)no2)c1	328629447	IFVRHFJYWICIEG-ZDUSSCGKSA-N	327.344	1.256	30	50	EDEA	
CO[C@@H]1C[C@H](c2nc(C)no2)N(C/C(O)=N/[C@](C)(C#N)C2CC2)C1	328622532	ILJBDRXWKRTWSG-XJKCOSOUSA-N	333.392	1.789	30	50	EDEA	
Cc1nnc(N2C[C@@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)c(C#N)c1C	253392241	OENZENQFSXZGBO-YJYMSZOUSA-N	344.378	1.815	30	50	EDEA	
Cn1ccnc1[C@@H](O)C1CCN(c2nc3ccccn3c2C#N)CC1	241231218	KTBUZJYOIOMIBY-INIZCTEOSA-N	336.399	1.889	30	50	EDEA	
CN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccccc1C#N)C2	91847186	AMJMLPIWXVKFRO-GOEBONIOSA-N	340.427	1.183	30	50	EDEA	
C=CC[C@]1(C(=O)O)CCCN(S(=O)(=O)N2CCCCCC2)C1	91416680	NTDGQCRTMVIFOW-HNNXBMFYSA-N	330.450	1.850	30	50	EDEA	
CC(=O)N1CCC2(CC1)CCN(c1ncccc1C#N)C[C@H]2CO	97288867	DRFKFFNBXIQJFN-INIZCTEOSA-N	328.416	1.401	30	50	EDEA	
CC[C@H](CC#N)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F	952882733	KJECBHNAKJXXTN-IIAWOOMASA-N	347.390	1.138	30	50	EDEA	
N#Cc1cccc(CNC(=O)c2cc(S(N)(=O)=O)ccc2F)c1	113460210	FPUMCOJQTPYUGU-UHFFFAOYSA-N	333.344	1.275	30	50	EDEA	
N#Cc1ccc(N2CCC(N3C(=O)[C@H]4CCCN4C3=O)CC2)nc1	242048103	VSTWFKKGCJTKGN-CQSZACIVSA-N	325.372	1.349	30	50	EDEA	
Cc1cc(NC(=O)[C@@H]2CCCO[C@H]2c2ccnn2C)nn1CCC#N	284828644	OUBVEBHPNBONFQ-CZUORRHYSA-N	342.403	1.945	30	50	EDEA	
COC[C@@H]1CN(C(=O)Cc2ccc(OCC#N)cc2)CC(C)(C)O1	285635160	WVGHQWPTBXLETG-INIZCTEOSA-N	332.400	1.784	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1C[C@@H](O)C[C@H]1c1ccc(F)cc1	339782668	PWAMEUNJUOJOQU-IRXDYDNUSA-N	344.390	1.589	30	50	EDEA	
CS(=O)(=O)OCCCNc1cc(N2CCCC2)ccc1[N+](=O)[O-]	4331737	XBOXFYHLCFIHED-UHFFFAOYSA-N	343.405	1.973	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCn3ncc(C(=O)O)c3[C@H]2C)N=N1	2325900291	SMHLQDRAZOFDPI-LLVKDONJSA-N	329.360	1.840	30	50	EDEA	
N#Cc1ccc(OC[C@H](O)CN2CCC[C@@H](Cn3cncn3)C2)cc1	229476705	ZWXVWNZTWKFXQZ-IAGOWNOFSA-N	341.415	1.302	30	50	EDEA	
CN(C)c1ncccc1O[C@@H]1CCN(C(=O)c2ccc(C#N)nc2)C1	372534609	WXJDXDDKYALNOR-OAHLLOKOSA-N	337.383	1.708	30	50	EDEA	
COC(=O)/C=C1\SC(NN=Cc2ccc3c(c2)OCO3)=NC1=O	252680167	WUIQZNFRDHANJL-WXUWYJNESA-N	333.325	1.025	30	50	EDEA	
C[C@@H](C(=O)N1CCCCCC1)N1CCN(c2ccc(C#N)cn2)CC1	299033550	IDYNWXZLDSLTEA-INIZCTEOSA-N	341.459	1.866	30	50	EDEA	
CCN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@H]1CCOC1	1875260820	WUEICLVIBSUVCW-INIZCTEOSA-N	328.416	1.807	30	50	EDEA	
CC(C)[C@H]1N(C)C[C@@]12C[C@@H](O)[C@H](NC(=O)c1cc(C#N)ccn1)C2	888094779	JMTWARXIMIFSHN-YFHUEUNASA-N	328.416	1.163	30	50	EDEA	
COC[C@H](/N=C(/O)N[C@@H](c1nc(C)no1)C1CCOCC1)C1CC1	328639244	WUDQHECKLFRRTN-UONOGXRCSA-N	338.408	1.774	30	50	EDEA	
C=CCN1CC[C@H](N(C)C(=O)c2ccc(CNC(C)=O)cc2)C1=O	253397773	XGHAFXMBMIWXAT-INIZCTEOSA-N	329.400	1.182	30	50	EDEA	
CCOC(=O)c1ccc2c(c1)N(CC(=O)NC1(C#N)CCC1)CCO2	390834689	PBEJKWWAZGKOGZ-UHFFFAOYSA-N	343.383	1.625	30	50	EDEA	
CN(C)S(=O)(=O)c1cc(C(=O)N[C@@H](C#N)c2ccccc2)n(C)c1	2325883492	HVJZZIIDGZMMQF-AWEZNQCLSA-N	346.412	1.270	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc3nc(C)n(C)c(=O)c3c2)N=N1	2325891345	AXXSKQQWYIHXBU-UHFFFAOYSA-N	337.383	1.937	30	50	EDEA	
CC(C)Cc1cc(C(=O)N2CCCn3nc(C#N)cc3C2)n(C)n1	65422183	DPQZCKCXZCUKDA-UHFFFAOYSA-N	326.404	1.733	30	50	EDEA	
Cc1nn(C)c(C)c1[C@@H](C)NC(=O)N1CCCn2nc(C#N)cc2C1	426368206	GCJZZOKMBXBLDG-LLVKDONJSA-N	341.419	1.782	30	50	EDEA	
CCN1C(=O)CC[C@H](CNc2nccc(C#N)n2)[C@H]1c1cnn(C)c1	952888032	YOECLEFLZJRYPI-WBMJQRKESA-N	339.403	1.493	30	50	EDEA	
C=CC[C@H](CC)NC(=O)Nc1cnn(CC(=O)N2CCOCC2)c1	281262124	FIZBWHNEMNMPKB-ZDUSSCGKSA-N	335.408	1.218	30	50	EDEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC([C@@H](O)CO)CC1	1772701633	OOEWYEZULIKINA-IBGZPJMESA-N	343.423	1.785	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@]2(C)Oc3ccccc3NC2=O)N=N1	2325887517	YYDVEQCXQRNSNZ-MRXNPFEDSA-N	326.356	1.858	30	50	EDEA	
C/N=C(/NCCCOCC1CC1)N1C[C@@H]2CN3CCCC[C@@H]3[C@H]2C1	252512088	MHLXTHHLAQTVIX-OKZBNKHCSA-N	334.508	1.795	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1CC2(CCC2)[C@@H]1[C@H]1CCCO1	328593678	WKZCLTLGVYPIPZ-WBVHZDCISA-N	330.432	1.676	30	50	EDEA	
C#CCN1CCC(C(=O)Nc2ccc(-n3cc(CO)nn3)cc2)CC1	156667660	MDLQASYXOPDIDC-UHFFFAOYSA-N	339.399	1.043	30	50	EDEA	
C=CCn1c(SCCS(C)(=O)=O)nnc1C1CCNCC1	426389536	XXUHSGFVNDLEPC-UHFFFAOYSA-N	330.479	1.068	30	50	EDEA	
Cn1cc(CNCC2(O)CCOCC2)c(-c2ccc(C#N)cc2)n1	180166860	MSDYWIVPESELRR-UHFFFAOYSA-N	326.400	1.590	30	50	EDEA	
C#CCNS(=O)(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1	1775993918	OISSXWVFOFDENB-UHFFFAOYSA-N	330.450	1.576	30	50	EDEA	
CS(=O)(=O)c1nccc(C(=O)NC2(c3cccc(C#N)c3)CC2)n1	408520237	GRTWOCMEVZMDPW-UHFFFAOYSA-N	342.380	1.171	30	50	EDEA	
N#CC1(C(=O)NC[C@@H]2CCN(CCc3ccccc3)C2)CCOCC1	109143333	OQUWTCZDMYVOBH-SFHVURJKSA-N	341.455	1.988	30	50	EDEA	
C#CCCC1(CCC(=O)N2C[C@@H](C(=O)O)[C@H](c3cncn3C)C2)N=N1	2325900982	PISFXDDRTOVZRU-CHWSQXEVSA-N	343.387	1.402	30	50	EDEA	
Cc1cccn(C/C(O)=N/[C@@H]2CCCN(c3nccnc3O)C2)c1=O	328656539	ZKWLHIZBTTUHIX-CYBMUJFWSA-N	343.387	1.278	30	50	EDEA	
CCn1ccnc(N2CCC(NCc3cc(C#N)cs3)CC2)c1=O	328650274	VMVBSXIURWEHBX-UHFFFAOYSA-N	343.456	1.955	30	50	EDEA	
OC1=NCCc2ccc(C/N=C(/O)[C@@H]3CCc4nn[nH]c4C3)cc21	328945286	AUPPVQKWOZQZQW-GFCCVEGCSA-N	325.372	1.927	30	50	EDEA	
C[C@H](NS(C)(=O)=O)C(=O)N1CCC[C@H]1[C@H](C#N)c1ccccc1	330519804	ZDHUHLSVNCQFSV-CFVMTHIKSA-N	335.429	1.222	30	50	EDEA	
N#Cc1cccnc1N1CCN(C(=O)[C@@H]2CCc3nccn3C2)CC1	366633432	SCZDVTGVEBITRO-OAHLLOKOSA-N	336.399	1.061	30	50	EDEA	
N#Cc1ccc(Nc2cccc(C(=O)N3C[C@H](O)C[C@H]3CO)c2)cc1	366693228	FNHGHXHQKUDNRO-ZWKOTPCHSA-N	337.379	1.870	30	50	EDEA	
COc1nccc(N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)c1C#N	92047104	MBZJEDUSJFTLTE-ACJLOTCBSA-N	331.416	1.966	30	50	EDEA	
C/N=C(/NCC(C1CC1)C1CC1)N1CC[C@@H](CN2CCOCC2)C1	86536369	AJIGEFBZQSIIMU-HNNXBMFYSA-N	334.508	1.652	30	50	EDEA	
Cc1ccnc([C@H]2CCN(CC(=O)N(CCC#N)CCC#N)C2)c1	408523460	KHWDCPPEERBZNZ-INIZCTEOSA-N	325.416	1.835	30	50	EDEA	
CCCN=C(NCc1sc(C)nc1C)N1CC[C@@H](C(=O)NC)C1	2325826614	HARHDCUVYRDMND-CYBMUJFWSA-N	337.493	1.683	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2C[C@@H](Cn3cccn3)C[C@H]2O)N=N1	2325892984	ZQHAFLWYUKNCLB-RBSFLKMASA-N	329.404	1.495	30	50	EDEA	
C#CCCC1(CCC(=O)Nc2cn(C)nc2Cn2cccn2)N=N1	2325900110	LCVSQPOIZKOLQF-UHFFFAOYSA-N	325.376	1.959	30	50	EDEA	
C=CCNS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1	2908849	FCFDPDIMMGTTPY-UHFFFAOYSA-N	342.376	1.952	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1c1cccnn1)C(O)=Nc1cnn(C)c1	328621751	ASPFZSQDBZHLGW-AAEUAGOBSA-N	333.371	1.304	30	50	EDEA	
C=CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4092962	KBKMMTLIXRIJFK-UHFFFAOYSA-N	338.272	1.663	30	50	EDEA	
N#Cc1ccc(OC[C@H](O)CN2CCC3(CCOC3=O)CC2)cc1	371150153	ZNZNEWLKHSRWCE-OAHLLOKOSA-N	330.384	1.327	30	50	EDEA	
COC[C@H]1CN(S(=O)(=O)c2ccc(F)c(C#N)c2)CC(C)(C)O1	285285453	ZXEYTASOTIYLLM-GFCCVEGCSA-N	342.392	1.512	30	50	EDEA	
N#C[C@H]1COCCN1C(=O)Cc1cc(Br)ccc1F	178280054	HBKKXCKSOBUQOQ-NSHDSACASA-N	327.153	1.882	30	50	EDEA	
CN1C[C@@H](NC(=O)c2ccc(F)c(C#N)c2)[C@H](c2cncn2C)C1	952886915	VCZGALNEJDBVSH-UKRRQHHQSA-N	327.363	1.258	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)NC[C@@H]2CC(=O)N(C3CC3)C2)o1	952979947	GLWYCSOPALBPDD-LBPRGKRZSA-N	330.384	1.143	30	50	EDEA	
CCN(CC)CC(=O)Nc1ccc(/C(C)=N/NC2=NCCN2)cc1	4105435	TWDNQYWVCXGZKU-FYJGNVAPSA-N	330.436	1.240	30	50	EDEA	
C=CCN(CC=C)C(=O)[C@H]1CCC(=O)N(CCCN2CCOCC2)C1	15076402	DJVYSZWRBPLPKS-KRWDZBQOSA-N	349.475	1.148	30	50	EDEA	
Cc1cccc(S(=O)(=O)N2CCN(C)[C@@H](c3ncc[nH]3)C2)c1C#N	328626963	MHJFAASWFMYJHJ-CQSZACIVSA-N	345.428	1.267	30	50	EDEA	
CCc1noc(C)c1N/C(O)=N/[C@H]1CCCN(S(C)(=O)=O)C1	328830041	KIZWSYCSBGIVFH-JTQLQIEISA-N	330.410	1.295	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2nc(-c3nn[nH]n3)cs2)N=N1	2325894934	YVYNDLJFVCWVCX-UHFFFAOYSA-N	330.377	1.295	30	50	EDEA	
CC1(C)CC(=O)C(=CN2CCN(C(=O)c3ccco3)CC2)C(=O)C1	436741	GTIFOZICXBXELE-UHFFFAOYSA-N	330.384	1.880	30	50	EDEA	
OCCN(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO	2317248	CAYMKJGHNLVMTB-UHFFFAOYSA-N	339.435	1.603	30	50	EDEA	
COc1cc(C#N)c(NC(=O)CN2CCCC[C@H]2CCO)cc1OC	1422819	YGVLHMUQRCIFJN-AWEZNQCLSA-N	347.415	1.751	30	50	EDEA	
COCc1nsc(N2C[C@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)n1	253392196	FBPCZQPNLMYEMZ-QFYYESIMSA-N	341.396	1.534	30	50	EDEA	
N#Cc1ncccc1NC[C@H]1CCCN(c2nccn3cnnc23)C1	377978824	UBTNVLIUQWQUHD-CYBMUJFWSA-N	334.387	1.719	30	50	EDEA	
N#Cc1ccc(Br)c(CN2CC[C@@](O)(c3c[nH]nn3)C2)c1	284783577	KTWSITUEVPWOLM-AWEZNQCLSA-N	348.204	1.532	30	50	EDEA	
COc1ccc(N2C(=S)N[C@@H]3C[S@@+](=O)(O)C[C@H]32)cc1OC	334158150	UAGUJEZGTOSUPC-NXEZZACHSA-P	329.423	1.122	30	50	EDEA	
N#CC1CN(S(=O)(=O)c2ccc(C(=O)O)c(Br)c2)C1	871967237	HOUBQCIWHNRTQN-UHFFFAOYSA-N	345.174	1.291	30	50	EDEA	
COC1(OC)[C@H](C=Cc2ccccc2)[C@](C#N)(C(N)=O)C1(OC)OC	1857795381	JEHHRLUBZJFHPL-GDBMZVCRSA-N	346.383	1.303	30	50	EDEA	
CC#CC(=O)N1CCC[C@H](N2CCN(c3ccccc3OC)CC2)C1	67673126	LKTOKLWKHCLFNF-KRWDZBQOSA-N	341.455	1.832	30	50	EDEA	
O/C(=N/[C@@H]1C=CCCC1)N1CCN(c2cncc3ncnn23)CC1	328651115	VWAIDJNWZTYVLF-CYBMUJFWSA-N	327.392	1.269	30	50	EDEA	
Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)c2cc(C#N)c[nH]2)no1	328644048	RONUBWIUPUVPQL-STQMWFEESA-N	346.366	1.262	30	50	EDEA	
Cc1nc2n(n1)C[C@H](N/C(O)=N/[C@@H]1CCO[C@@H](CC(C)C)C1)CC2	329227003	HUIOXPUPXKDVGJ-KFWWJZLASA-N	335.452	1.999	30	50	EDEA	
CS(=O)(=O)NC[C@@H]1CCC[C@@H]1/N=C(/O)c1c(F)ccc(O)c1F	330902266	XJRNYHNHRDCBSW-WPRPVWTQSA-N	348.371	1.693	30	50	EDEA	
CC(C)(C)OC(=O)N1CC(OC(=O)N2CCSC[C@H]2C#N)C1	888099842	ZASRFNDVVBYLEW-SNVBAGLBSA-N	327.406	1.683	30	50	EDEA	
C#CCCOC(=O)N1CCN(Cc2nc(O)c3sccc3n2)CC1	1776000324	SLERHKJFQJJIOS-UHFFFAOYSA-N	346.412	1.674	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CCC[C@](O)(C(=O)N3CCCC3)C2)n1	408033745	BKSIKDCUNLNKEV-GOSISDBHSA-N	328.416	1.524	30	50	EDEA	
Cc1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)[C@H](C)n2cncn2)on1	328625472	DEMHMHOQBSPGLS-AVGNSLFASA-N	336.371	1.705	30	50	EDEA	
N#Cc1cnn2cc(CNC[C@H](O)COc3cccc(F)c3)cnc12	920182233	LMXMYTVCEUWDHG-HNNXBMFYSA-N	341.346	1.270	30	50	EDEA	
N#C[C@@H]1CCOC[C@@H]1S(=O)(=O)N1CCC[C@]12CCCSC2	2325782540	FXUPLGLTWXAYAH-MELADBBJSA-N	330.475	1.606	30	50	EDEA	
CC1=C(C)C[C@@H](COS(C)(=O)=O)[C@H](COS(C)(=O)=O)C1	101045856	ILZYSCMCRRDCLW-RYUDHWBXSA-N	326.436	1.301	30	50	EDEA	
C#Cc1cncc(C(=O)NC[C@H](C)N(C)C(=O)c2cncc(C#C)c2)c1	253421701	FOTDGICOOFNBLF-AWEZNQCLSA-N	346.390	1.330	30	50	EDEA	
CN1C(=O)CC[C@@H](NCc2ccc(C#N)cc2F)[C@@H]1c1ccnn1C	284589872	QEUIRTVTCWOMFT-CRAIPNDOSA-N	341.390	1.883	30	50	EDEA	
CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(O)=Nc1cnn(C)c1	328628724	NZUGUBPDCJKJJR-XJKSGUPXSA-N	345.451	1.714	30	50	EDEA	
Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N(C)C	222967632	MSGDLFDNBJKWGC-UHFFFAOYSA-N	325.239	1.545	30	50	EDEA	
CC(C)c1nc([C@@H]2C[C@@H](O)[C@@H](CNC(=O)C#CC(C)(C)C)C2)n[nH]1	685941920	DGVNZGSZCGZKDF-BFHYXJOUSA-N	332.448	1.948	30	50	EDEA	
CC#CC(=O)NC[C@@H]1CN2CCCC[C@@H]2CN1C(=O)OC(C)(C)C	1875378999	LWJOOKPIPYOINU-HUUCEWRRSA-N	335.448	1.600	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)C1(C#N)CCCC1	275788718	UBYJQXQFLUOYAX-KBPBESRZSA-N	331.395	1.936	30	50	EDEA	
C#Cc1cccc(NC(=O)CN(C)C(=O)CCCCC(=O)NC)c1	170601873	GSTXYGMKGNQNPC-UHFFFAOYSA-N	329.400	1.371	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)NC(=O)c2cc3c(s2)CCOC3)c1	171401488	VTEPTONUQRBTAF-UHFFFAOYSA-N	348.405	1.811	30	50	EDEA	
C=CCC1(NS(=O)(=O)c2ccc(C(=O)O)nc2)CCOCC1	656721736	UBDMYYRVTZVYBD-UHFFFAOYSA-N	326.374	1.183	30	50	EDEA	
C=C(C)CNC(=O)c1coc(CN2CCN(c3ncccn3)CC2)n1	15079952	KMTWGVJRKMGKGF-UHFFFAOYSA-N	342.403	1.093	30	50	EDEA	
Cc1nc2cncc(N3CCN(C(O)=Nc4ccccn4)CC3)n2n1	328805793	NFMCEMSDOXSQQR-UHFFFAOYSA-N	338.375	1.195	30	50	EDEA	
CN1CCC[C@H]1C(=O)N1CCN(CCOc2ccccc2C#N)CC1	162248984	XTJSABGXEUOIAB-KRWDZBQOSA-N	342.443	1.175	30	50	EDEA	
CCN1CCN(/C(O)=N/Cc2c[nH]nc2C)C[C@@H]1c1nccn1C	328631068	QNTXJWROPKSAMP-CQSZACIVSA-N	331.424	1.244	30	50	EDEA	
CCCCS(=O)(=O)N[C@@H]1COCC[C@H]1Oc1ccc(C#N)cc1	218261306	UYWXMJLGZGQHTK-HZPDHXFCSA-N	338.429	1.814	30	50	EDEA	
CC(C)[C@H]1CN(c2ccncc2)C[C@@H]1NC(=O)C1(C#N)CCOCC1	91486944	AZWQGLCRBPVDSP-SJORKVTESA-N	342.443	1.979	30	50	EDEA	
N#CC1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN(C(N)=O)C2)CC1	91411003	GVMGDDCOYDJGOL-OAHLLOKOSA-N	340.427	1.861	30	50	EDEA	
CC/N=C(/N[C@H]1CCN(Cc2cc(OC)cc(OC)c2)C1)N(C)C	170590905	ZGBJEFKATAFLAX-HNNXBMFYSA-N	334.464	1.805	30	50	EDEA	
C=CCN(C(=O)CCn1ccnc1CC)[C@@H]1CCS(=O)(=O)C1	1506421013	MXZCGYMPDVZXMW-CYBMUJFWSA-N	325.434	1.037	30	50	EDEA	
CN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)CN2C(=O)c1ccccc1C#N	247943061	AMJMLPIWXVKFRO-ZBFHGGJFSA-N	340.427	1.183	30	50	EDEA	
Cc1cc(NC(=O)[C@H]2CN(C)C(=O)c3ccccc32)nn1CCC#N	377470579	UGULMJGZANJKHK-HNNXBMFYSA-N	337.383	1.913	30	50	EDEA	
N#C[C@@H]1CN(C(=O)NC[C@H]2CCCN(c3ccccc3)C2)CCO1	333171338	PWZUOTXMOWXOJB-NVXWUHKLSA-N	328.416	1.837	30	50	EDEA	
C[C@H]1CC[S@@](=O)CCN1S(=O)(=O)c1ccc(F)c(C#N)c1	239672589	BTYHUKKOAXBHMA-WVDJIFEKSA-N	330.406	1.229	30	50	EDEA	
CC[C@@H](C)Nc1nc2c(C)cccn2c(=O)c1C=NNC(N)=S	238900266	IHVNJKRCGNLWHM-SNVBAGLBSA-N	332.433	1.380	30	50	EDEA	
CC[C@@H]1OCCC[C@@H]1C(=O)N1CCN(c2ccc(C#N)cn2)CC1	277187624	HPYTYAUJTABCJS-HOTGVXAUSA-N	328.416	1.807	30	50	EDEA	
Cc1ccccc1OCC(=O)N1CCN(c2ccc(C#N)nc2)CC1	170654146	KJWCOLNKMRVAQR-UHFFFAOYSA-N	336.395	1.989	30	50	EDEA	
Cc1nnc(N2C[C@@H](C(=O)NCc3ccc(C#N)cc3)CC2=O)s1	1857723204	WQFSEWIIXCVMBX-ZDUSSCGKSA-N	341.396	1.388	30	50	EDEA	
C[C@H](Oc1ccccc1C#N)C(=O)N(C)[C@H](C)[C@@H](C)S(C)(=O)=O	229583984	WSVKHQCZVFHEKQ-FRRDWIJNSA-N	338.429	1.606	30	50	EDEA	
C#C[C@H](NC(=O)NCc1ccc(S(=O)(=O)CC)s1)C(C)C	225595191	XNAPKHOEGNUDJN-LBPRGKRZSA-N	328.459	1.999	30	50	EDEA	
N#Cc1ccc(C(F)(F)F)nc1N1CC[C@@H]2NC(=O)OC[C@H]2C1	281920742	QKDWWHBMTRNUHV-ZJUUUORDSA-N	326.278	1.907	30	50	EDEA	
Cc1c(C(=O)N2CCC3(CC2)OCCC[C@@H]3O)cnc(O)c1C#N	91435109	MYGIEVRXHOJJTN-AWEZNQCLSA-N	331.372	1.113	30	50	EDEA	
Cc1ccc(NC(=O)NCCS(=O)(=O)N2CCCC2)cc1C#N	95503786	XIVUCXVUUMYBLA-UHFFFAOYSA-N	336.417	1.414	30	50	EDEA	
N#CCC(=O)N1C[C@@H](NC(=O)C(F)(F)F)CC[C@H]1C(F)(F)F	408517757	RNWSDTLJYWVGQT-BQBZGAKWSA-N	331.216	1.500	30	50	EDEA	
Cc1c(Cl)cnc(N2CCC[C@@](O)(C(=O)N3CCCC3)C2)c1C#N	408035920	NZVHUCYKNXQADG-KRWDZBQOSA-N	348.834	1.869	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1C[C@H](O)C[C@@H]1c1cccc(F)c1	282151069	VZOSDAPJEPWTDJ-UKRRQHHQSA-N	347.371	1.589	30	50	EDEA	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1	252506397	SDHWESVEBDWBQZ-JCGIZDLHSA-N	343.427	1.383	30	50	EDEA	
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2ccc(C#N)nc2)cc1	219936191	KRZAQANFWFKGRB-QZTJIDSGSA-N	348.362	1.791	30	50	EDEA	
N#Cc1ccc(CCNC(=O)[C@H]2CCCN(c3ncccn3)C2)cc1	1875267945	NHGBQQSJLGZDKD-KRWDZBQOSA-N	335.411	1.924	30	50	EDEA	
C#Cc1ccc([C@@H]2C[C@H]2C(=O)N[C@@H]2C(=O)NCC23CCOCC3)cc1	1875295073	CTXQOJMSHLYMOJ-GVDBMIGSSA-N	338.407	1.183	30	50	EDEA	
CC(C)n1cc(CNc2ccc(C#N)cc2[N+](=O)[O-])c(O)nc1=O	952994460	VMIPPMCIHAIWNK-UHFFFAOYSA-N	329.316	1.922	30	50	EDEA	
CC(C)S(=O)(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1	169992455	HCDKDEUPWQAYFF-UHFFFAOYSA-N	326.227	1.531	30	50	EDEA	in-vitro
COC(=O)[C@]1(C)CN(C(=O)NCCOc2ccc(C#N)cc2)C[C@H]1C	225694625	VRXXSNAPRQRFIK-FZKQIMNGSA-N	345.399	1.778	30	50	EDEA	
C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1F	55053982	SCWGJIYEEUDFNU-KRWDZBQOSA-N	345.418	1.717	30	50	EDEA	
C[C@@H](C#N)CN(C)S(=O)(=O)NC[C@@H](O)c1ccc2ccccc2c1	282764575	VPZNWLNNDLOLES-SUMWQHHRSA-N	347.440	1.799	30	50	EDEA	
CCOC(=O)N1CCN([C@@H]2CCCN(c3cccc(C#N)n3)C2)CC1	72168748	OTQXFONIEXZQJO-MRXNPFEDSA-N	343.431	1.696	30	50	EDEA	
CN(C1(CO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N	296150721	TYXARIPNZJTGDN-UHFFFAOYSA-N	334.319	1.722	30	50	EDEA	
C=CCOc1ccc(C(=O)N2CC(O)(c3nccn3C)C2)cc1OC	952884094	WTGHGXSHIANJJJ-UHFFFAOYSA-N	343.383	1.337	30	50	EDEA	
CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)OCC)n1	1875389801	INJHFCILHMQLBE-UHFFFAOYSA-N	349.192	1.734	30	50	EDEA	
CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(Cc2ccc(F)cc2C#N)C1	331473465	RWLQRGWHMPYGNK-IRXDYDNUSA-N	331.391	1.909	30	50	EDEA	
C=CCn1c(S)nc2cc(C(=O)Nc3cncnc3)ccc2c1=O	225614720	GXNWAYKLMNVYNN-UHFFFAOYSA-N	339.380	1.914	30	50	EDEA	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1O	105209372	JYEFOZOXRGFOIL-FGSXFYGDSA-N	338.363	1.932	30	50	EDEA	
C=CCn1cc(CN2CCC(C(=O)N[C@H](C)COC)CC2)c(C)n1	55403448	LKKFDRDOLWMNPJ-CQSZACIVSA-N	334.464	1.741	30	50	EDEA	
CC(C)(C)OC(=O)N1CCN(/C(N)=N/[C@@H]2C[C@H]3OCCC[C@@H]23)CC1	249837182	MYFDFFQTLLIMPN-BFHYXJOUSA-N	338.452	1.421	30	50	EDEA	
CC(C)NS(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1	170005281	WIZHOIKYUCMMRR-UHFFFAOYSA-N	325.239	1.673	30	50	EDEA	
CC(C)N1C(=O)N[C@@]2(CCN(Cc3ccc(C#N)cc3F)C2)C1=O	361929334	RRZUJZGPLFSFMX-QGZVFWFLSA-N	330.363	1.602	30	50	EDEA	
COc1ccccc1N1CC[C@H](NC(=O)c2ccc(C#N)nc2)C1=O	157397274	RCXJWJMOXYVORM-AWEZNQCLSA-N	336.351	1.497	30	50	EDEA	
Cc1nn(C)cc1-c1c(C#N)c(N)nc2c1CN(C(=O)C(C)C)CC2	72158078	OJHHVLICJKHZBJ-UHFFFAOYSA-N	338.415	1.785	30	50	EDEA	
C[C@@H]1CN(C(=O)Cn2cnc(C#N)n2)C[C@H](c2ccc(F)cc2)O1	178619035	PAWJNHCVSNPFGI-BXUZGUMPSA-N	329.335	1.277	30	50	EDEA	
COCC(=O)N1CCCN(C(=O)Nc2ccc(C#N)cc2F)CC1	299772572	BUNVHCCZMSZXDP-UHFFFAOYSA-N	334.351	1.410	30	50	EDEA	
Cc1c(C#N)cccc1C(=O)N1CCC([C@@H]2CC[C@H](C(N)=O)O2)CC1	952889165	XDYSMBLYVOLDTD-DLBZAZTESA-N	341.411	1.752	30	50	EDEA	
C=CCN(C(=O)c1cnc(NC(C)C)nc1)[C@H]1CCS(=O)(=O)C1	1506425898	FGMUQAHNXCUDSP-ZDUSSCGKSA-N	338.433	1.112	30	50	EDEA	
C=CCc1cc(C(=O)N2C[C@@H]3COCC[C@]3(CO)C2)ccc1OC	1772703106	YAXDQIUCPQQFNV-VQIMIIECSA-N	331.412	1.895	30	50	EDEA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1N/C(O)=N/[C@H](C)[C@H]1CCOC1	328625095	KKRZOIMTRQXCGC-NCFRWKGYSA-N	336.436	1.796	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2CCC[C@H](N=c3cncc[nH]3)C2)N=N1	2325891534	NDFBCLMEXSRASJ-GJZGRUSLSA-N	340.431	1.951	30	50	EDEA	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1	100531734	LUXXXGQXPQRRPJ-VYUFEPMGSA-N	327.296	1.441	30	50	EDEA	
C[C@@H](C(=O)N1Cc2ccccc2OC(C)(C)C1)n1cnc(C#N)n1	345436924	BXLVYHMNBMSCTD-LBPRGKRZSA-N	325.372	1.911	30	50	EDEA	
C=CCN(Cc1ccccc1OC)C(=O)[C@@H]1CC(=O)N(CCOC)C1	55327929	SUNNXEOGIROKMU-MRXNPFEDSA-N	346.427	1.705	30	50	EDEA	
C=CCNc1ccccc1C(=O)NCCN1CCC[C@@H](C(N)=O)C1	55392766	QYNXVLWLQYRVKT-CQSZACIVSA-N	330.432	1.212	30	50	EDEA	
N#Cc1cccc(CNC(=O)CN2C[C@H](CO)Cc3ccccc32)c1	366352498	FSMKKWXGWXOGCA-QGZVFWFLSA-N	335.407	1.846	30	50	EDEA	
O=C1[C@@H](/N=C(/O)Cn2cc3ccccc3n2)CCN1C1CCOCC1	330127016	CZVSVYQGWFTKET-INIZCTEOSA-N	342.399	1.773	30	50	EDEA	
COCCN1CN(/C(O)=N/[C@@H](C2CCCC2)C(F)(F)F)CC1=O	330429237	HOPRULFGKPZUFP-LBPRGKRZSA-N	337.342	1.770	30	50	EDEA	
N#Cc1ccccc1OCC(=O)N1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1	299745905	TZDGKMINRBYNSV-GHMZBOCLSA-N	341.289	1.059	30	50	EDEA	
CN1CCN(C(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)CC1	1565509566	KHSADNDVAGILDI-IRXDYDNUSA-N	344.415	1.052	30	50	EDEA	
Cn1cc(N2CCN(Cc3ccc(Cl)cc3C#N)CC2=O)cn1	187135060	JOPIPRLQKFJZHU-UHFFFAOYSA-N	329.791	1.794	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)c1	1857723190	WCMIWHWVERTMKY-YQQAZPJKSA-N	347.440	1.088	30	50	EDEA	
C=CCN(Cc1ccccc1OC)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1	55167964	WRECYTIJTCIUJC-OCCSQVGLSA-N	333.457	1.835	30	50	EDEA	
C#CCOc1ccc(C(=O)N2CCn3c(nnc3C(F)F)C2)cc1	328592210	NTHLLBKGDACUHP-UHFFFAOYSA-N	332.310	1.884	30	50	EDEA	
C/C(O)=N/[C@]1(c2noc(C)n2)CCN(c2nn3cc(C)nc3s2)C1	328614326	VQKNQQOMHXLLLE-CQSZACIVSA-N	347.404	1.873	30	50	EDEA	
CCn1cnnc1[C@H]1CN(C(O)=Nc2ccc(Cl)cn2)CCO1	328626439	LROLRBXZZDSIFE-LLVKDONJSA-N	336.783	1.965	30	50	EDEA	
C#C[C@H](NC(=O)NCC[C@@](O)(c1nccn1C)C(F)(F)F)C(C)C	253428473	LBTXHYJQDOJZBT-SMDDNHRTSA-N	346.353	1.517	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(C(O)=Nc2ccc(C)nc2C)CCO1	328619916	GKORVCWFFVHQFL-AWEZNQCLSA-N	330.392	1.929	30	50	EDEA	
O/C(=N/[C@@H]1CCOC2(CCOCC2)C1)c1cncc(-n2ccnn2)c1	328734521	ILNCYLNSDKARHE-CQSZACIVSA-N	343.387	1.695	30	50	EDEA	
CCCCN1C(=O)CC[C@H]2CN(c3ncc(C#N)c(N)n3)CC[C@H]21	72418981	MRPVPVMVKCFOQZ-GXTWGEPZSA-N	328.420	1.548	30	50	EDEA	
CC(=O)NCCCC(=O)N1CC(=O)N(c2ccc(C#N)cc2)C[C@@H]1C	82096807	LUBMJLJJIPAUGB-ZDUSSCGKSA-N	342.399	1.038	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1	95504367	UWWAQDDLALRWET-DNVCBOLYSA-N	337.379	1.507	30	50	EDEA	
CCCCS(=O)(=O)N[C@H]1COCC[C@@H]1Oc1ccc(C#N)cc1	1565506327	UYWXMJLGZGQHTK-HOTGVXAUSA-N	338.429	1.814	30	50	EDEA	
Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)c2cnc(C#N)cn2)no1	275597028	HZYDQPSMBSPAQC-AAEUAGOBSA-N	331.355	1.089	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2c[nH]nc2-c2ccnn2C)N=N1	2325895060	XOVOMZFNBHNFHY-UHFFFAOYSA-N	325.376	1.782	30	50	EDEA	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C(N)N)cc1	4672723	KCHFGJOXPLWNIY-VCHYOVAHSA-N	332.385	1.370	30	50	EDEA	
Cc1ccc(C(=O)C2=C3C(=O)Oc4ccccc4N3C(=O)C2=O)cc1	6667393	VRBJROYGKSCKOD-UHFFFAOYSA-N	333.299	1.967	30	50	EDEA	
Cc1nc2c(s1)CCC[C@@H]2CN(C)/C(O)=N/[C@@H]1CCN(C)C1=O	328623720	JIPBSFFYQDUOBO-VXGBXAGGSA-N	336.461	1.948	30	50	EDEA	
CCN(Cc1ccc(C#CC(C)(C)O)cc1)[C@H]1CCS(=O)(=O)C1	215611756	RTCAOYBIECATNQ-KRWDZBQOSA-N	335.469	1.818	30	50	EDEA	
Cc1nsc(NC(=O)[C@@H]2CSCN2C(=O)C2CCC2)c1C#N	333813547	HJRGEKMNZRZUDE-NSHDSACASA-N	336.442	1.963	30	50	EDEA	
N#Cc1cccnc1N1CCN(c2nc(N)nc3c2CCCC3)CC1	95370475	BORTXHQFKHITAN-UHFFFAOYSA-N	335.415	1.531	30	50	EDEA	
COCCn1nc2c(c1C(=O)NC1CC(C#N)C1)C[C@H](C)O[C@@H]2C	1875314877	XZALSOVCVWZCQK-ZFDZMSFRSA-N	332.404	1.584	30	50	EDEA	
CN(CC#N)C(=O)C1(C2(O)CCN(C(=O)OC(C)(C)C)CC2)CC1	1875388207	QWZKQGUIQPJKTM-UHFFFAOYSA-N	337.420	1.511	30	50	EDEA	
CCCCN1C(=O)CC[C@@H]2CN(c3nc(=N)c(C#N)c[nH]3)CC[C@@H]21	1565510262	MRPVPVMVKCFOQZ-OCCSQVGLSA-N	328.420	1.378	30	50	EDEA	
C=CCSc1nnc(NC(=O)CSc2nnc(N)s2)s1	12343948	HSNGRNQGMQGDRP-UHFFFAOYSA-N	346.488	1.981	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1	19790132	JWCPQSDWUQRUSN-AWEZNQCLSA-N	333.344	1.441	30	50	EDEA	
NC(=S)N/N=C/c1ccccc1OS(=O)(=O)c1ccccc1	2325809691	YRQBRVBMXIJLEB-MHWRWJLKSA-N	335.410	1.621	30	50	EDEA	
CN(C[C@@H]1CCCN(Cc2cc(F)ccc2C#N)C1)S(C)(=O)=O	253417284	LEFLSOIODGAOEA-ZDUSSCGKSA-N	339.436	1.801	30	50	EDEA	
COc1cc(N2CCN(/C(O)=N/[C@@H]3[C@H]4COC[C@H]43)CC2)ccc1F	328720812	WIJFTHIUNLMDCD-VIKVFOODSA-N	335.379	1.515	30	50	EDEA	
Cn1ncnc1[C@@H]1COCCN1/C(O)=N/[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	329249323	SXPPEPMWAKDSCH-FWXGHANASA-N	345.447	1.927	30	50	EDEA	
Cc1cccc(N=C(O)[C@H]2CCCN(C(=O)c3cn(C)nn3)C2)n1	330128352	JLBJKEVJSQNKAC-LBPRGKRZSA-N	328.376	1.659	30	50	EDEA	
CC(C)N1C(=O)N[C@@H]2CN(C(=O)c3c(F)cc(C#N)cc3F)CC[C@@H]21	299745590	RGQFTQXESDCMRV-KGLIPLIRSA-N	348.353	1.853	30	50	EDEA	
N#CCCN1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1	895028465	YPNRWJUBBJZXEC-UHFFFAOYSA-N	348.414	1.305	30	50	EDEA	
C/N=C(/NCc1ncnn1C)N1CCN(c2cccc(Cl)c2)CC1	86641178	DVOXPJWFOLHRKZ-UHFFFAOYSA-N	347.854	1.366	30	50	EDEA	
N#CCC(=O)N1C[C@H](NC(=O)C(F)(F)F)CC[C@H]1C(F)(F)F	408517762	RNWSDTLJYWVGQT-RQJHMYQMSA-N	331.216	1.500	30	50	EDEA	
CC[C@@H](NC(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1)C(N)=O	904217750	QTVGOXOFCYSWOX-CQSZACIVSA-N	346.236	1.288	30	50	EDEA	
C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=N	100630602	WNPYNRAMBIFESP-UHFFFAOYSA-N	337.383	1.625	30	50	EDEA	
CCOC(=O)CO/N=C(/Nc1cc(C)ccc1C)c1nonc1N	22023365	IJBLDXJSTHLAJH-UHFFFAOYSA-N	333.348	1.622	30	50	EDEA	
C=CCOC(=O)NCC[C@@H](NC(=O)OCc1ccccc1)C(=O)O	66325944	XBYXSRARVOECHD-CYBMUJFWSA-N	336.344	1.668	30	50	EDEA	
CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NC[C@@H](C)C#N	176595306	CAJYVYLZOXCFMW-QFYYESIMSA-N	330.363	1.630	30	50	EDEA	
N#CC1(C(=O)N2CCC([C@@H]3CC[C@H](C(N)=O)O3)CC2)CCCCC1	952888954	RTWTTYWCMHGKJU-LSDHHAIUSA-N	333.432	1.732	30	50	EDEA	
C=CCN1CC(=O)N([C@H](c2ccccc2OC)c2nccn2C)C1=O	170613719	ZWFYPDUKOKYXMP-MRXNPFEDSA-N	340.383	1.968	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cnn(-c3ccc(O)nn3)c2C)N=N1	2325887316	FZRZEJAQLTVBHN-UHFFFAOYSA-N	339.359	1.372	30	50	EDEA	
CC/N=C(/NC[C@@H]1CCCN(C)C1)NC[C@H]1COc2ccccc2O1	252512002	LEPWSQDAICAYSO-HOTGVXAUSA-N	346.475	1.723	30	50	EDEA	
C[C@@H](/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1nccn1C)n1cncn1	329981210	MVBSHHOMGKOVIE-AVGNSLFASA-N	335.387	1.142	30	50	EDEA	
Cc1nc(N=C2NCN(C[C@@H]3CCCO3)CN2)nc2ccccc12	19324546	WPMRGEVZGVFJJX-ZDUSSCGKSA-N	326.404	1.515	30	50	EDEA	
CCn1ccnc(N2CCC(/N=C(/O)c3cscn3)CC2)c1=O	328655998	YXMYBDFQPZDMPV-UHFFFAOYSA-N	333.417	1.693	30	50	EDEA	
N#Cc1cnn2cc(CNC[C@@H](O)COc3cccc(F)c3)cnc12	920182238	LMXMYTVCEUWDHG-OAHLLOKOSA-N	341.346	1.270	30	50	EDEA	
Cn1cnnc1[C@@H]1C[C@@H](O)[C@@H](CNc2nc3c(cc2C#N)CCC3)C1	826773281	DITPEZGMNAGIFI-JGGQBBKZSA-N	338.415	1.537	30	50	EDEA	
CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H](C#N)C(C)(C)C)cc1	241862482	SQIVGMQUAZUCBK-AWEZNQCLSA-N	337.445	1.582	30	50	EDEA	
N#CCCCOC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1	180120918	OBKBVBAHDFEVLY-UHFFFAOYSA-N	342.442	1.922	30	50	EDEA	
O=C(N[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O)[C@@H]1CO1	1875382685	MBQNFMJVZBNFAR-MNOVXSKESA-N	330.262	1.206	30	50	EDEA	
C[C@H](CC#N)N(C)S(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1	273861055	ZEMHWVJEBMQBPV-SECBINFHSA-N	346.792	1.726	30	50	EDEA	
N#Cc1cc(CN2CC(S(=O)(=O)NC3CCCC3)C2)ccc1F	253431449	RYTCMCMMPBITJX-UHFFFAOYSA-N	337.420	1.744	30	50	EDEA	
CC(C)c1noc([C@H](/N=C(/O)Nc2cccnn2)C2CCOCC2)n1	328630608	PZYZRBSIDZVFGE-CYBMUJFWSA-N	346.391	2.477	30	50	EDEA	
Cn1nccc1[C@H]1CCCCN1S(=O)(=O)c1cccnc1C#N	241435151	NLCSLCVNMPNZLD-CQSZACIVSA-N	331.401	1.603	30	50	EDEA	
Cc1csc(NC(=O)CN/C=C2/C(=O)Oc3ccccc3C2=O)n1	828085999	YQFSSUWECCZRFE-IZZDOVSWSA-N	343.364	1.665	30	50	EDEA	
C#CCCCS(=O)(=O)Nc1c(C(=O)OC)n(C)c2ncccc12	952884913	RRNPPQXQCOTHJK-UHFFFAOYSA-N	335.385	1.515	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)N[C@H](CC(F)(F)F)C(=O)O	275354934	WTTXQJOLTOPMIP-SECBINFHSA-N	336.291	1.551	30	50	EDEA	
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	24612478	AUEXXUDWSCCGAV-UHFFFAOYSA-N	340.420	1.670	30	50	EDEA	
C=CCn1nc(C(=O)O)c2c1CC[C@@H](N1CCC(C(=O)OC)CC1)C2	67458631	MLJPIABPXMCGQV-CYBMUJFWSA-N	347.415	1.510	30	50	EDEA	
C[C@@]1(c2ccccc2)COCCN1CC(=O)N(CCC#N)CCC#N	328595956	LLBNOYBXMHNMEC-IBGZPJMESA-N	340.427	1.890	30	50	EDEA	
N#Cc1cc2c(nc1SCC(=O)Nc1nonc1N)CCCCC2	4593258	OLAZTUCLSROTCK-UHFFFAOYSA-N	344.400	1.918	30	50	EDEA	
C=C(C)CNC(=O)C[C@@H]1COc2ccc(C(=O)N(C)C)cc2N1C	71738588	ADTQIFMBBZGECY-CQSZACIVSA-N	331.416	1.668	30	50	EDEA	
Cc1nc([C@H]2CCCN2S(=O)(=O)N(C)C[C@H](C)C#N)cs1	253397250	VLFAXUAPBYLMSI-ZWNOBZJWSA-N	328.463	1.925	30	50	EDEA	
C=CCn1c(S[C@@H](CC)C(=O)N(C)C)nnc1C1CCNCC1	426490213	KQVLFQHOCBCBLF-ZDUSSCGKSA-N	337.493	1.890	30	50	EDEA	
CN(Cc1nnc(C2CC2)n1C)[C@@H]1CCN(C[C@@H](C#N)CCC#N)C1	229830266	QNLFTUNUSRYARS-GDBMZVCRSA-N	341.463	1.642	30	50	EDEA	
C[C@@H]1CCC(=O)N1CC(=O)N1CCN(c2ccc(C#N)cc2)CC1	95503934	QZBPXVBSKHIZJH-CQSZACIVSA-N	326.400	1.218	30	50	EDEA	
C#C[C@@](C)(CC)NC(=O)c1ccc(-n2cc(Br)cn2)nn1	952994677	GCVTXBCWZNEYGQ-AWEZNQCLSA-N	348.204	1.957	30	50	EDEA	
N#Cc1ccc(N2CCC(C(=O)N[C@@H]3CO[C@H](C4CC4)C3)CC2)nc1	1875268723	WJMUZQIUXPDGLT-IRXDYDNUSA-N	340.427	1.853	30	50	EDEA	
N#CC1(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)CCOCC1	170603747	YDJGHYDCKAPWTO-UHFFFAOYSA-N	325.372	1.451	30	50	EDEA	
C=CCNC(=O)c1ccc(N2CC(C)(C)O[C@]3(CCOC3)C2)nc1	280270299	OTNWKHIQKBOIME-GOSISDBHSA-N	331.416	1.772	30	50	EDEA	
C[C@]1(c2cnccn2)NC(=O)N(Cc2ccc(Cl)cc2C#N)C1=O	192580993	CTHLAUHHPNISMQ-MRXNPFEDSA-N	341.758	1.969	30	50	EDEA	
N#Cc1ccc(C(=O)NCCS(=O)(=O)CCc2ccccc2)cc1	240407426	FMCYIRVZPAXZGU-UHFFFAOYSA-N	342.420	1.946	30	50	EDEA	
C=CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OC	2393842	XAUIIECELUTANC-UHFFFAOYSA-N	342.355	1.201	30	50	EDEA	
CC(=O)c1cccc(O[C@H](C)C(=O)N2CCN(C(=O)CC#N)CC2)c1	348632049	KNFMZPRGHJKTLG-CQSZACIVSA-N	343.383	1.241	30	50	EDEA	
N#Cc1cc(Cl)ccc1CN1CCC[C@](O)(Cn2ccnn2)C1	284495989	GVORXDKLDKLIGN-MRXNPFEDSA-N	331.807	1.830	30	50	EDEA	
C[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)NC1(C#N)CCOCC1	286863455	WHNYMLGDAQFGSW-NVXWUHKLSA-N	327.428	1.943	30	50	EDEA	
COCCN1C[C@H]2CC[C@@H]1CN(S(=O)(=O)c1cccc(C#N)c1)C2	91845474	JLSSMCMZSOPVQL-HZPDHXFCSA-N	349.456	1.290	30	50	EDEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCNCC2)C1=O	299798820	UFUVZNIAWSOCNA-HXUWFJFHSA-N	339.439	1.933	30	50	EDEA	
CN(C)c1cc(N[C@@H]2COCC[C@@H]2NC(=O)C#CC(C)(C)C)ncn1	952888126	CVSCUFHOYQLAFT-UONOGXRCSA-N	345.447	1.278	30	50	EDEA	
N#Cc1ccc(CN2CCC[C@H]2c2nc(C(=O)NC3CC3)no2)nc1	328598381	MCIVHVJTMRHUPD-AWEZNQCLSA-N	338.371	1.566	30	50	EDEA	
N#Cc1ccc(CN2CCN([C@H]3CCCCNC3=O)CC2)cc1F	370517281	IHPBOUJKGIICMO-KRWDZBQOSA-N	330.407	1.484	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC3(C2)OC[C@@]2(C(=O)OC)C[C@H]32)N=N1	2325892761	AYPNCPGBUJDOKV-WFASDCNBSA-N	331.372	1.133	30	50	EDEA	
CCOC(=O)C(Cc1cccc(C#N)c1)(NC(C)=O)C(=O)OCC	38783617	KHGPASZIPXSQGS-UHFFFAOYSA-N	332.356	1.102	30	50	EDEA	
COc1cccc(C2(C(=O)N3CCN(C4CC4)[C@@H](C#N)C3)CC2)c1	375802344	SQJAAOVACXROMJ-INIZCTEOSA-N	325.412	1.926	30	50	EDEA	
O=[S@+]1(O)C[C@H]2NC(=S)N(c3cccc(Br)c3)[C@H]2C1	334158100	PJJYYDDOWKKSNN-ZJUUUORDSA-P	348.267	1.867	30	50	EDEA	
Cn1c(Cn2ccnc2)nnc1[C@@H]1CCCN(c2ncccc2C#N)C1	95375892	XAYVOYANHOPLBL-OAHLLOKOSA-N	348.414	1.711	30	50	EDEA	
Cn1cc(-c2cc3c(nn2)CCN(C(=O)c2ccc(C#N)[nH]2)C3)cn1	952895037	XRQCMBNLKZWEMU-UHFFFAOYSA-N	333.355	1.275	30	50	EDEA	
CC#CC(=O)NC[C@H]1CN2CCCC[C@@H]2CN1C(=O)OC(C)(C)C	1875378994	LWJOOKPIPYOINU-CABCVRRESA-N	335.448	1.600	30	50	EDEA	
C=CCN(C)C(=O)C1([S@](C)=O)CCN(C(=O)OC(C)(C)C)CC1	408523546	SRQGZBWQMBHDLE-QHCPKHFHSA-N	344.477	1.779	30	50	EDEA	
CN1CCN[C@@H](C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1	169745829	KEKALFRAHPUJQM-OAHLLOKOSA-N	330.237	1.072	30	50	EDEA	
CC#CC(=O)N1CCN(C(=O)[C@H](C)Oc2ccc(CC)cc2)CC1	801159434	YHFFNSDSSWXTTA-HNNXBMFYSA-N	328.412	1.710	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)N=N1	2325890989	KLGIXPZZMVOJIA-ZFWWWQNUSA-N	342.403	1.021	30	50	EDEA	
C#CCCC1(CCNC(=O)C2=C(C)N(C)c3ncnn3[C@H]2C)N=N1	2325891207	YGGVSUOSMZRPCG-LBPRGKRZSA-N	327.392	1.645	30	50	EDEA	
C=CCN(CC=C)C(=O)CN1CCC[C@H](c2cc(O)nc(C)n2)C1	65387219	GJJFPKKRMARETA-HNNXBMFYSA-N	330.432	1.871	30	50	EDEA	
Cc1cccc2c1OC[C@@H](NS(=O)(=O)c1cncc(C#N)c1)C2	352574481	HPYMTDBRKANQND-AWEZNQCLSA-N	329.381	1.544	30	50	EDEA	
Cc1nnc(N2C[C@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)c(C#N)c1C	253392238	OENZENQFSXZGBO-DJJJIMSYSA-N	344.378	1.815	30	50	EDEA	
Cc1nc(=O)cc([C@@H]2CCCN(Cc3ccc(C#CCO)s3)C2)[nH]1	215620751	RZHINNPFGOYQLU-CQSZACIVSA-N	343.452	1.863	30	50	EDEA	
N#Cc1ccccc1OCCN1C[C@H](F)C[C@H]1C(=O)N1CCOCC1	299746754	ZOOQIFNHAVSRAJ-CVEARBPZSA-N	347.390	1.208	30	50	EDEA	
COc1ccc(NC(=O)NC[C@@H](O)CN2CCCCCC2)cc1C#N	299801417	YKZDDLLGZYZSAZ-MRXNPFEDSA-N	346.431	1.925	30	50	EDEA	
C#CCN1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1	1875368639	HRMRJMFIDHNZSG-UHFFFAOYSA-N	332.411	1.937	30	50	EDEA	
N#Cc1ccc(CCC(=O)N[C@@H]2C[C@H](Cn3cccn3)C[C@H]2O)cc1	1875402668	JPHPBYTVMIONAQ-RCCFBDPRSA-N	338.411	1.643	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(CC(F)(F)F)C(=O)C2)N=N1	952881309	MEPOVVGAKKKROY-UHFFFAOYSA-N	330.310	1.575	30	50	EDEA	
O=C1[C@H]([N+]23CCN(CC2)CC3)CCCN1Cc1ccc(F)cc1F	188631316	BNZLHCFOEKQKGT-QGZVFWFLSA-N	336.406	1.602	30	50	EDEA	
C=CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2CC=C)n(C)c1=O	12516340	BIDDZRGSWRKIGR-UHFFFAOYSA-N	340.387	1.071	30	50	EDEA	
Cc1ccc(N2CCC[C@@H](/N=C(/O)c3cnn4cccnc34)C2)nn1	329577156	KFLSDBVMBCUXFX-CYBMUJFWSA-N	337.387	1.801	30	50	EDEA	
Cn1cc(N2CCC[C@@H](NC(=O)c3ccc(F)c(C#N)c3)C2)cn1	365998364	DIUFAMMDMWOJEV-CQSZACIVSA-N	327.363	1.830	30	50	EDEA	
CCN1CCN(S(=O)(=O)c2oc(-c3ccccc3)nc2C#N)CC1	1857799558	KJPXCWKNWOTYQU-UHFFFAOYSA-N	346.412	1.539	30	50	EDEA	
N#Cc1cnn2c(=O)nc(SC[C@H]3COc4ccccc4O3)[nH]c12	2325873838	VWNKPEJPYOTNFG-SNVBAGLBSA-N	341.352	1.221	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCN(c3ncccn3)C2)N=N1	2325887339	HJTBDOZJZSHKHS-CQSZACIVSA-N	326.404	1.775	30	50	EDEA	
C#CCCC1(CCNC(=O)Cc2ccnn2C2CCOCC2)N=N1	2325900215	PIKDCAXVBSNXEG-UHFFFAOYSA-N	329.404	1.859	30	50	EDEA	
CCCC(=O)C1=C(N2CCOCC2)CC(C)(C)[C@H](C(=O)OC)C1=O	1257129	HFORMGNGMGJYOA-HNNXBMFYSA-N	337.416	1.730	30	50	EDEA	
COc1ccc(OCC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1	4725370	AEAWRPVCGLQCBG-UHFFFAOYSA-N	345.311	1.846	30	50	EDEA	
N#CC1(NC(=O)[C@@H]2CC(=O)N(c3cc(F)cc(F)c3)C2)CCOCC1	115465416	VXDCZYNPPGZLLT-LLVKDONJSA-N	349.337	1.507	30	50	EDEA	
CCc1ncsc1/C(O)=N/C1CCN(c2nccn(C)c2=O)CC1	328634304	MNXHEKLLSMCOAO-UHFFFAOYSA-N	347.444	1.773	30	50	EDEA	
C=CCn1c(-c2cn(CCS(C)(=O)=O)nn2)nc2ccccc21	91416598	JEHWKSKHDXFIDU-UHFFFAOYSA-N	331.401	1.525	30	50	EDEA	
C=CCN1CC[C@@]2(CCC1=O)CN(Cc1cccnc1N)CCN2C	91620460	GYIMOSUUUUILJQ-IBGZPJMESA-N	343.475	1.349	30	50	EDEA	
CCCN1CCC[C@H](C(=O)N2CCN(c3cc(C#N)ccn3)CC2)C1	887268956	ZCDCQZSFEFPDGU-KRWDZBQOSA-N	341.459	1.724	30	50	EDEA	
C=CCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	340894	JVDFMDMDVXFQIR-UHFFFAOYSA-N	328.397	1.902	30	50	EDEA	
C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(N)=O	8785497	YWVDKZBUWNUNQE-UHFFFAOYSA-N	345.428	1.531	30	50	EDEA	
C=CCN(C(=O)c1cnn(CCC)c1C)[C@H]1CCS(=O)(=O)C1	65454514	WEOATZIRAHZBGO-ZDUSSCGKSA-N	325.434	1.417	30	50	EDEA	
CN(CC1(O)CCOCC1)C(=O)[C@]1(C#N)CCc2ccccc2C1	368731745	FMYRYYFZJBBBKH-GOSISDBHSA-N	328.412	1.685	30	50	EDEA	
CCN1CCN(C(=O)c2ccc(F)c(C#N)c2)C[C@H]1c1ncc[nH]1	376012450	ZGPKQDTVVOTVIF-HNNXBMFYSA-N	327.363	1.939	30	50	EDEA	
C=CCN1C[C@@]2(C(=O)O)CN(Cc3cc(C(C)(C)C)[nH]n3)C[C@H]2C1=O	77358592	VVXHHTOAROMZAN-UGSOOPFHSA-N	346.431	1.238	30	50	EDEA	
Cc1ccc(NC(=O)N(C)CCC#N)cc1S(=O)(=O)NC1CC1	183640664	PKAOYWDNJCZQES-UHFFFAOYSA-N	336.417	1.813	30	50	EDEA	
C=CCOC[C@H](NC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1F)C(=O)O	263000572	MHDKXLNHOXISNN-WZRBSPASSA-N	325.311	1.840	30	50	EDEA	
CN(C)c1ncccc1O[C@@H]1CCN(C(=O)C2(C#N)CCOCC2)C1	275788115	ZDARARQBIFWJDJ-CQSZACIVSA-N	344.415	1.448	30	50	EDEA	
C#CCOc1ccc(CN[C@@H]2CCCC[C@@H]2NS(C)(=O)=O)cc1	170606879	CHLIDMZUPQRNOV-SJORKVTESA-N	336.457	1.649	30	50	EDEA	
CN(C[C@@]1(O)CCN(Cc2ccccc2)C1)C(=O)c1c[nH]c(C#N)c1	187222159	KIWJOZRHGUQQBQ-IBGZPJMESA-N	338.411	1.595	30	50	EDEA	
C[C@@H]1CN(Cc2cc(C#N)ccc2F)C[C@H]1C(=O)N1CCOCC1	408473633	FBRORLHTFPPXLI-CZUORRHYSA-N	331.391	1.624	30	50	EDEA	
COc1ccc(C#N)cc1CN1CCN(C)[C@H](c2nc(C)no2)C1	332380843	YSBWZNUMZCDISJ-HNNXBMFYSA-N	327.388	1.747	30	50	EDEA	
CCc1nn(C)cc1C(=O)N1CC[C@H](Oc2ccc(C#N)cn2)C1	368326963	DZJBOBYFYIQPMD-ZDUSSCGKSA-N	325.372	1.543	30	50	EDEA	
C[C@@H](C(=O)N1CCCC1)N1CCN(Cc2cc(F)ccc2C#N)CC1	162011880	UVHIUSNRRUCAAG-HNNXBMFYSA-N	344.434	1.826	30	50	EDEA	
COc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2cncn2C)cc1C#N	284447121	GCKRTOBJYWIBAQ-RDTXWAMCSA-N	339.399	1.410	30	50	EDEA	
N#Cc1ccccc1C(=O)N1C[C@H](CO)C[C@H](CN2CCCC2)C1	91635676	YVEOEEWPJZYQMU-HZPDHXFCSA-N	327.428	1.725	30	50	EDEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1O	252428455	FPTBVGCSCOBTBZ-NDQFKHBDSA-N	338.363	1.788	30	50	EDEA	
Cn1nccc1[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2F)C1	952881885	SKDLTDAITGAEQA-CYBMUJFWSA-N	348.403	1.999	30	50	EDEA	
CC(=O)N1CCO[C@H]2CCN(c3c(C#N)cnc4ccccc34)C[C@@H]21	886041046	FXUWWOICYHMIMA-ROUUACIJSA-N	336.395	1.932	30	50	EDEA	
CO[C@@H]1CN(c2c(C#N)cnc3ccccc23)C[C@H]1c1cn(C)nn1	886080486	UNOSAQFMNSTBDN-WMLDXEAASA-N	334.383	1.854	30	50	EDEA	
CO[C@@H]1C[C@@H](COc2cccnc2)N(Cc2cc(C#N)n(C)c2)C1	1775957506	YEJXHISQORLRNH-FUHWJXTLSA-N	326.400	1.960	30	50	EDEA	
CC1(C)OB(c2cccc(S(=O)(=O)N3CCCC3)c2)OC1(C)C	208395893	KSYYYRXOMWSFOC-UHFFFAOYSA-N	337.250	1.770	30	50	EDEA	
CCCc1nnc(N2C[C@@H](C(=O)N3CCC(C#N)CC3)CC2=O)s1	1857735850	CKXMAJRUWQNDKM-LBPRGKRZSA-N	347.444	1.606	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H]2CCC[C@H](N=c3cncc[nH]3)C2)N=N1	2325891533	NDFBCLMEXSRASJ-CABCVRRESA-N	340.431	1.951	30	50	EDEA	
Cc1ncc(CO)c(/C=N/NS(=O)(=O)Cc2ccccc2)c1O	4703517	AMWWLENVSZWKIX-CAOOACKPSA-N	335.385	1.041	30	50	EDEA	
C#C[C@H](NC(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)C(C)C	252499214	RXFTVILJZPFOJB-IRXDYDNUSA-N	338.411	1.616	30	50	EDEA	
N#Cc1ccc([C@H](C(N)=O)N2CCCC[C@H]2CN2CCOCC2)cc1	252477422	NJYPDVIVEGWJJI-ZWKOTPCHSA-N	342.443	1.271	30	50	EDEA	
C#C[C@H](NC(=O)NCc1cccc(N2CCCS2(=O)=O)c1)C(C)C	252500030	SMCOOIWIHSGIQR-INIZCTEOSA-N	349.456	1.684	30	50	EDEA	
C[C@@H](/N=C(/O)N1CCN(C(=O)C(C)(C)C)CC1)C1=CCN(C)CC1	329318580	SVCQLVFOIPCWAO-CQSZACIVSA-N	336.480	1.741	30	50	EDEA	
COC(=O)CN1CCC[C@@H](CNc2ccc(C#N)cc2[N+](=O)[O-])C1	253419140	JKNXKONUFNWYMK-ZDUSSCGKSA-N	332.360	1.763	30	50	EDEA	
Cc1noc([C@H]2CN(C(=O)COc3ccccc3C#N)CCN2C)n1	284533456	DMFHBWKITCYIIQ-CQSZACIVSA-N	341.371	1.144	30	50	EDEA	
N#Cc1cc(S(=O)(=O)N2CC[C@H](C(=O)O)C(F)(F)C2)ccc1F	289801481	RNUINSJHBBBPHH-SNVBAGLBSA-N	348.302	1.428	30	50	EDEA	
Cn1c(=O)c2c(ncn2CC#Cc2ccccc2Cl)n(C)c1=O	162554118	XLVYCCAVQLDTLS-UHFFFAOYSA-N	328.759	1.139	30	50	EDEA	
N#Cc1cccc(CN2CCN(C(=O)C3CCCC3)C[C@@H](O)C2)c1	97499539	WDKGYELLXRCISA-SFHVURJKSA-N	327.428	1.754	30	50	EDEA	
CCn1cc([C@@H]2OCC[C@H]2CNC(=O)c2ccc(C#N)n2C)cn1	412617253	UUZIBACPOBQYRN-BLLLJJGKSA-N	327.388	1.621	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)N[C@H]1CC[C@@H](NC(=O)C2CCOCC2)C1	1857705792	WADMVCWVQJWWRA-CABCVRRESA-N	344.415	1.090	30	50	EDEA	
C=C(C)Cn1c(=O)c2c(nc3n(CC(C)C)c(C)c(C)n23)n(C)c1=O	8706297	DXMRDYBAPCKUJN-UHFFFAOYSA-N	343.431	1.998	30	50	EDEA	biogenic
C[C@@H](N/C(O)=N/CCn1c(=O)oc2ccccc21)c1cnn(C)c1	328594365	FWQJLPUAQWBZAF-LLVKDONJSA-N	329.360	1.593	30	50	EDEA	
CCN(/C(O)=N/[C@@H]1CCCC12CCOCC2)[C@@H]1CCS(=O)(=O)C1	328819608	QNHNJCWILBZNKW-ZIAGYGMSSA-N	344.477	1.759	30	50	EDEA	
N#Cc1ccc(CN2CCC(O)(C(N)=O)CC2)c(Br)c1	283981561	IXDHMYPISSYXMB-UHFFFAOYSA-N	338.205	1.133	30	50	EDEA	
N#Cc1csc(C(=O)N[C@@H]2CCCc3[nH]c(=O)c(C(N)=O)cc32)c1	176267178	PCSYRYPRRCUJRN-GFCCVEGCSA-N	342.380	1.214	30	50	EDEA	
COc1cc(CN2CC[C@H]3OCCN(C(C)=O)[C@H]3C2)ccc1C#N	952853132	RNRLWVSRBAXYRH-DLBZAZTESA-N	329.400	1.388	30	50	EDEA	
C=CCN(Cc1ccc(F)cc1)C(=O)[C@@H]1CCCN(CC(N)=O)C1	952960959	OOVUVFZBRWLMFE-OAHLLOKOSA-N	333.407	1.538	30	50	EDEA	
CCn1cc(C#N)c(=O)n(CCN(C)Cc2ccc(F)cc2)c1=O	170595449	WLLOSKOCPTUSBQ-UHFFFAOYSA-N	330.363	1.173	30	50	EDEA	
C=C(C)CS(=O)(=O)N1CCN(c2ccc(CN(C)C)cn2)CC1	189619915	DFBDZNAMQDJPKT-UHFFFAOYSA-N	338.477	1.171	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n2CCN3c2ccccc2C)n(C)c1=O	12647755	FLKMFEVPUURINI-UHFFFAOYSA-N	337.383	1.543	30	50	EDEA	
Cc1c(C(=O)N=C2C[C@H](C)ON2)nnn1CCOc1ccc(F)cc1	330032675	QMDZLDIXQUFLKH-JTQLQIEISA-N	347.350	1.657	30	50	EDEA	
CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC#N)cc2)C1	65364961	NVCFDXPYMCHNTN-AWEZNQCLSA-N	335.429	1.753	30	50	EDEA	
Cc1cccc(C/N=C(/O)N[C@H]2CCCN(c3nccnc3O)C2)n1	328656628	ZMRIRVSXFZAXBH-AWEZNQCLSA-N	342.403	1.558	30	50	EDEA	
CC(C)N1CCO[C@@H](CN2CCN(c3ccncc3C#N)CC2)C1	372233096	RPHCXBOMZKCNRK-KRWDZBQOSA-N	329.448	1.184	30	50	EDEA	
C=CC[C@@]1(CO)CCCN(C(=O)CCc2c(C)nc(=O)[nH]c2C)C1	91444646	HOEQWFQHGUAPIL-GOSISDBHSA-N	333.432	1.497	30	50	EDEA	
Cc1cc(C#N)ccc1C(=O)N1CCC[C@@](O)(Cc2nncn2C)C1	886084975	QFMJBTJYQJFCHI-GOSISDBHSA-N	339.399	1.205	30	50	EDEA	
CCC1(CC)CN(S(=O)(=O)c2ccc(C#N)s2)CC[S@@]1=O	408402389	ICDVOQLOTAQELN-FQEVSTJZSA-N	346.499	1.932	30	50	EDEA	
C#C[C@@H](NC(=O)N1CCN(c2nccnc2C)CC1)c1ccccc1	827241411	VDZWZQOUOBXLQE-QGZVFWFLSA-N	335.411	1.991	30	50	EDEA	
COCCN1C[C@H](C(=O)N[C@H]2C[C@H](c3ccc(C#N)cc3)C2)CC1=O	2325784328	UQKYAJIHIFXENB-BRWVUGGUSA-N	341.411	1.415	30	50	EDEA	
C=CCN1CC[C@]2(CCC1=O)CN(c1nccnc1OC)CCN2C	107678791	KXYVRBRCGUGENE-GOSISDBHSA-N	345.447	1.174	30	50	EDEA	
CC(C)CN(CC(=O)O)S(=O)(=O)c1ccc(C#N)cc1Cl	126059552	BWGJZNDBAVDNEV-UHFFFAOYSA-N	330.793	1.943	30	50	EDEA	
Cc1c(C(=O)N2CCN(c3ccccc3C#N)CC2)cnc2ccnn12	97137646	YLJNUIHWZKZOAB-UHFFFAOYSA-N	346.394	1.872	30	50	EDEA	
COCc1cc(O)nc(N2CC[C@@H](Nc3ncccc3C#N)C2)n1	952995585	QMEXGKGXEPBABA-GFCCVEGCSA-N	326.360	1.286	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H]2CCCN(Cc3cnn(C)c3)C2)N=N1	2325900665	FIHZHBQTFFBEGW-INIZCTEOSA-N	342.447	1.714	30	50	EDEA	
C#CCOc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OCC	2819601	TWYPEBZYRDUPMS-UHFFFAOYSA-N	342.351	1.531	30	50	EDEA	
O=C(c1ccnc(N=C(O)C2CC2)c1)N1CCN2C(=O)CC[C@H]2C1	329186750	PWUZAIURVAUGOQ-ZDUSSCGKSA-N	328.372	1.526	30	50	EDEA	
N#Cc1ccc(C[C@H](C#N)C(=O)N2CCC[C@H](Cn3cncn3)C2)cc1	253421247	TYRUNRARWPJQFI-ZWKOTPCHSA-N	348.410	1.771	30	50	EDEA	
N#C[C@H]1COCCN1C(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1	173117070	GFQZOKSNHINNMT-ZBFHGGJFSA-N	342.399	1.681	30	50	EDEA	
COc1ccc(N2C(=S)N[C@@H]3C[S@@+](=O)(O)C[C@@H]32)c(OC)c1	334158512	SMKMXEYEGWIEGJ-KOLCDFICSA-P	329.423	1.122	30	50	EDEA	
C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H](N)CCSC)CC2	91657291	AZOJCSRNLFPQRJ-AWEZNQCLSA-N	339.505	1.484	30	50	EDEA	
CN1CCN(C(C)(C)CNc2ccc([N+](=O)[O-])c(N)c2C#N)CC1	1348369800	HAAGKVFKMPVXSP-UHFFFAOYSA-N	332.408	1.487	30	50	EDEA	
Cc1ncncc1C(=O)N[C@H]1COCC[C@@H]1Oc1ccc(C#N)cc1	1565527632	KGWIHUFFHJBNEK-IRXDYDNUSA-N	338.367	1.623	30	50	EDEA	
C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1	11818495	CBYCTPRUZHNHRL-KRWDZBQOSA-N	347.434	1.941	30	50	EDEA	
CS(=O)(=O)N(C1CCC1)[C@@H]1CCCN(c2cnc(C#N)cn2)CC1	328629414	IEAFMPPMVDBBRN-OAHLLOKOSA-N	349.460	1.521	30	50	EDEA	
CN(C)c1nccc([C@H]2CN(C(=O)c3sccc3C#N)CCO2)n1	328644389	ZGNZSYRYKCCSIH-CYBMUJFWSA-N	343.412	1.689	30	50	EDEA	
COCCNc1nc(C)nc2c1CCN(c1cccc(C#N)n1)CC2	72422932	BNIZKLFCKZPCAH-UHFFFAOYSA-N	338.415	1.715	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1CCC[C@@H](N2CCCCC2=O)C1	368908366	ZYOUAUIFOUHWLY-CYBMUJFWSA-N	348.428	1.119	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccc(Cl)cc1	17921362	ZURLNRFTIBCXEX-CQSZACIVSA-N	338.791	1.206	30	50	EDEA	
Cc1nc(O)cc(CNC(=O)c2cccc(C#CC(C)(C)O)c2)n1	952964505	NXVFTGLAPOKDSJ-UHFFFAOYSA-N	325.368	1.543	30	50	EDEA	
C=C(C)C[C@H](NC(=O)C1CCN(C(=O)N2CCCC2)CC1)C(=O)O	630317474	QFPJSAHEUQKEJB-AWEZNQCLSA-N	337.420	1.450	30	50	EDEA	
C#CC[C@@]1(C(=O)NC[C@@H](O)C(C)C)CCCN1C(=O)OC(C)(C)C	225475281	KBDONDSSCTTXBV-KDOFPFPSSA-N	338.448	1.913	30	50	EDEA	
N#Cc1ccc(Br)c(CN2CCCN(C(N)=O)CC2)c1	191781165	CIANCLOQCKFMIT-UHFFFAOYSA-N	337.221	1.907	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@H]2C[C@H](c3nncn3C)C[C@H]2O)N=N1	2325894649	FVIQEKPYLQDHQV-BFHYXJOUSA-N	344.419	1.142	30	50	EDEA	
C[C@H](C(=O)N1Cc2ccccc2OC(C)(C)C1)n1cnc(C#N)n1	345436923	BXLVYHMNBMSCTD-GFCCVEGCSA-N	325.372	1.911	30	50	EDEA	
C/[N+]([O-])=C\NC(=O)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1	221549138	PQIJSAUASGQNBR-CGOBSMCZSA-N	347.684	1.838	30	50	EDEA	
C=CCN1C[C@@H]2CN(C(=O)CCc3c(C)noc3C)C[C@]2(C(=O)O)C1	91657039	FBAFTGYAENYSSQ-RDTXWAMCSA-N	347.415	1.255	30	50	EDEA	
Cc1cc(C)cc(N2CC[C@H](C(=O)N3CC(O)(CC#N)C3)C2=O)c1	193985444	XEOVDUMLFPWAKD-OAHLLOKOSA-N	327.384	1.143	30	50	EDEA	
Cn1cnnc1[C@H]1CN(CCCOc2cccc(C#N)c2)CCO1	328639068	PKEOUWCPLRRWJH-MRXNPFEDSA-N	327.388	1.529	30	50	EDEA	
CCN1CCC[C@@H]1CN/C(N)=N/C[C@](C)(O)c1ccc(F)cc1F	267473273	YOXNMHSTSWAPCV-DYVFJYSZSA-N	340.418	1.561	30	50	EDEA	
COc1cn(C)c(C(=O)N(C)C[C@@H](O)c2ccc(C#N)cc2)cc1=O	2325773714	XCMSXLKDEGDXNN-MRXNPFEDSA-N	341.367	1.071	30	50	EDEA	
CC[S+](CC)c1c(O)[nH]c(=O)n(Cc2ccc(F)cc2)c1=O	4865625	WTWNNZMKBPVQJZ-UHFFFAOYSA-O	325.385	1.447	30	50	EDEA	
CCN1CC[C@H](C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)C1	253419581	CMOHUKNQYOPKJL-CQSZACIVSA-N	339.484	1.196	30	50	EDEA	
C[C@H](Oc1cccnc1)/C(O)=N/[C@H]1CCCN(c2nccnc2O)C1	328630152	JBXZMICDDKKATB-STQMWFEESA-N	343.387	1.970	30	50	EDEA	
Cc1cc(C(=O)CN2CCN(c3nccnc3C#N)C[C@H]2C)c(C)[nH]1	332135801	LXZNXOIVGCTNJW-CYBMUJFWSA-N	338.415	1.687	30	50	EDEA	
COc1ccc2c(c1)CCN(S(=O)(=O)N(C)[C@@H](C)CC#N)CC2	374588234	ZQDCJSJNFWPUTE-ZDUSSCGKSA-N	337.445	1.575	30	50	EDEA	
N#Cc1ccccc1N1CCN(C(=O)[C@@H]2CCn3ccnc3C2)CC1	161108672	LQTYRKVUACLSFI-OAHLLOKOSA-N	335.411	1.666	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1C[C@@H](O)C[C@@H]1c1cccc(F)c1	281600079	GFZQOADTYPWPBL-DLBZAZTESA-N	344.390	1.589	30	50	EDEA	
N#CCCN(C(=O)c1csc(-c2ccncc2)n1)[C@@H]1CCNC1	2325795067	AFEVMJRQMCUTPF-CYBMUJFWSA-N	327.413	1.923	30	50	EDEA	
C=C(Br)CN1CCCc2c1cccc2S(N)(=O)=O	242339116	ZFALCGNGWGSPSG-UHFFFAOYSA-N	331.235	1.995	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCC(N)CC2)cc1C(F)(F)F	237876486	DUVHBMYFOGAZOD-UHFFFAOYSA-N	333.335	1.689	30	50	EDEA	
O=[S@+]1(O)C[C@@H]2NC(=S)N(c3ccc(Br)cc3)[C@H]2C1	334158216	YODNIQJOXXTIFX-UWVGGRQHSA-P	348.267	1.867	30	50	EDEA	
CCNc1nc(NCC)nc(NN=Cc2ccc(O)c(OC)c2)n1	252679681	PYBDINXDOCCXQO-UHFFFAOYSA-N	331.380	1.895	30	50	EDEA	
CC#CC(=O)NC[C@H]1CN2CCCC[C@H]2CN1C(=O)OC(C)(C)C	1875378996	LWJOOKPIPYOINU-GJZGRUSLSA-N	335.448	1.600	30	50	EDEA	
C=C[C@@H](C)ONC(=O)N1CCc2nnc(N3CCCOCC3)cc2C1	952891012	RSHKNKVGQCTMLX-CYBMUJFWSA-N	347.419	1.277	30	50	EDEA	
Cc1c([C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)NCC#N)cnn1C	886074650	KYKUDGQCLAYWGQ-MSOLQXFVSA-N	337.427	1.584	30	50	EDEA	
C=CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1	253426598	KCSSBMDHRROJCA-AWEZNQCLSA-N	343.493	1.510	30	50	EDEA	
Cc1ccc(C(=O)N2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)cc1C#N	375259802	ZJVCTMFRCQFOEQ-DLBZAZTESA-N	341.411	1.609	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@]2(c3cnn(C)c3)CCCO2)N=N1	2325886307	ICXPADSXOUSXQX-INIZCTEOSA-N	329.404	1.898	30	50	EDEA	
C=CCN(CC#Cc1ccccc1)C(=O)[C@H]1CCCN(CC(N)=O)C1	55168889	JATPFGAGFWKBGC-SFHVURJKSA-N	339.439	1.250	30	50	EDEA	
O=[S@+]1(O)C[C@H]2NC(=S)N(CCc3cc4ccccc4[nH]3)[C@@H]2C1	334158463	PLKGURMFSYISEV-ZIAGYGMSSA-P	336.462	1.624	30	50	EDEA	
CC(=O)C(=NNc1ccc(I)cc1)C(N)=O	252460339	DQRWWOHYKZJYDV-UHFFFAOYSA-N	331.113	1.133	30	50	EDEA	
N#C[C@]12C(=O)NC(=O)[C@]1(C#N)[C@H]1C=C[C@H]2[C@@H]2C=C(Br)[C@H]21	254846062	IWHHHNOLCACJGE-BBVMCBHMSA-N	330.141	1.003	30	50	EDEA	
N#Cc1ccc(N2CCC(C(=O)NOCC(F)(F)F)CC2)nc1	1875262967	JJSGTWLUPVVIKI-UHFFFAOYSA-N	328.294	1.780	30	50	EDEA	
Cc1nc([C@@H]2CN(C)CC23CN(c2cccc(F)c2C#N)C3)n[nH]1	1775957894	RMQNKEJLARDDIO-ZDUSSCGKSA-N	326.379	1.660	30	50	EDEA	
C=CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC)c(=O)n2C	12518276	SBCZTRGIRFVFAA-UHFFFAOYSA-N	342.403	1.214	30	50	EDEA	
N#Cc1cccnc1-n1cc(NC(=O)N2CC[C@H]3CC[C@H](O)[C@H]32)cn1	1857528140	DNQRJZHSAWWMJP-UGFHNGPFSA-N	338.371	1.516	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)N1CCN(C)[C@@H](c2ncc[nH]2)C1	328621579	HVQMBVRDSKUIJN-CQSZACIVSA-N	345.428	1.267	30	50	EDEA	
CN1C(=O)c2ccc(S(=O)(=O)N(C)[C@@](C)(C#N)C3CC3)cc2C1=O	252485698	HBTNWJXZUVMFDW-INIZCTEOSA-N	347.396	1.225	30	50	EDEA	
CC1(C)OB(c2cc(F)c(S(C)(=O)=O)cc2[N+](=O)[O-])OC1(C)C	170008391	UEUMSGXPALDMLR-UHFFFAOYSA-N	345.157	1.437	30	50	EDEA	
Cc1cnc(C)c(N2CCN(Cc3cc(C#CCO)cs3)CC2)n1	65426805	UKYCDHAUOZAQSM-UHFFFAOYSA-N	342.468	1.821	30	50	EDEA	
Cc1nnc(NC[C@]2(N3CCOCC3)CCCOC2)c(C#N)c1C	371214551	YFVAVNGFYOGCOC-QGZVFWFLSA-N	331.420	1.258	30	50	EDEA	
COC[C@@H]1CN(CC(=O)Nc2oc(C)c(C)c2C#N)CC(C)(C)O1	284437622	BIGUBCOTRWEGQJ-ZDUSSCGKSA-N	335.404	1.832	30	50	EDEA	
N#C[C@H]1COCCN1C(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1	178640734	WACQLBPYZNEHFW-NSHDSACASA-N	329.234	1.978	30	50	EDEA	
COc1ccc([C@@H]2[C@H](C)[C@@]3(N)NC(=O)[C@@](C#N)([C@H]3C)C2(C#N)C#N)cc1	245236799	WACMRRYCGGTTAP-HJSWUDGYSA-N	349.394	1.393	30	50	EDEA	
N#Cc1c(Cl)cccc1S(=O)(=O)N(CCC(=O)O)C1CC1	776658438	WZTZMWFEUJMGHA-UHFFFAOYSA-N	328.777	1.839	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@H]2CN(Cc3ccccc3)CC[C@@H]2CO)c1	110689730	DXOYYPGYRCHZKX-AEFFLSMTSA-N	338.411	1.499	30	50	EDEA	
C#CCCC1(CCNC(=O)CN2CCN(c3ccccn3)CC2)N=N1	2325891182	WDHPIGVDSQDMIM-UHFFFAOYSA-N	340.431	1.285	30	50	EDEA	
Cc1ccnc(NCCS(=O)(=O)NCc2ccccc2)c1C#N	253426741	OOSYNWNGFWCOHP-UHFFFAOYSA-N	330.413	1.793	30	50	EDEA	
Cc1nn2cc(CNC(=O)c3ccc(C#CC(C)(C)O)o3)nc2s1	65371344	HAQIKUSTZPFNIT-UHFFFAOYSA-N	344.396	1.745	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H](C3CC3)C2)cc1	365624678	YONGHOBNJVWFDY-OAHLLOKOSA-N	347.440	1.485	30	50	EDEA	
CO[C@H]1C[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2C#N)N(C)C1	284904255	GIWDOZMGXNCLRP-KBPBESRZSA-N	341.408	1.037	30	50	EDEA	
C[C@H]1CCN(CC(=O)N2CCN(c3ccccc3C#N)CC2)C1=O	95525066	MJFVQGRNAQTARR-AWEZNQCLSA-N	326.400	1.075	30	50	EDEA	
Cc1cc(C(=O)N[C@@H]2CCN(C(=O)[C@H](C)C#N)C[C@H]2O)ccc1Cl	1875344346	CRDIHTYVCHNDOJ-KCPJHIHWSA-N	349.818	1.500	30	50	EDEA	
CCn1cc(C#N)c(=O)n(Cc2cscc2Br)c1=O	408518469	JNCNTCXGODRVAH-UHFFFAOYSA-N	340.202	1.774	30	50	EDEA	
Cn1ccc(N2CCC[C@H](O/N=C(/N)Cc3ccccc3)C2=O)n1	170642620	CIYSIOFLOPVZIO-AWEZNQCLSA-N	327.388	1.447	30	50	EDEA	
C=CCNC(=S)N(Cc1ccccc1F)[C@H]1CCS(=O)(=O)C1	4810315	XUOKTAMSQIXOHG-ZDUSSCGKSA-N	342.461	1.875	30	50	EDEA	
O=C(O)c1cc(C(=O)O)cc(-c2ccc(/C=N\n3cnnc3)o2)c1	4833801	DPPVYNYANWZIFJ-FXBPXSCXSA-N	326.268	1.817	30	50	EDEA	
CC(C)C(=O)N1CCN(CCNC=C2C(=O)CC(C)(C)CC2=O)CC1	100589780	SOYLBFHJZMABTR-UHFFFAOYSA-N	349.475	1.218	30	50	EDEA	
C=C(C)CN1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1	20171690	WKFLEHQMSMLVOC-UHFFFAOYSA-N	341.411	1.393	30	50	EDEA	
CCc1noc([C@]2(O)CCN(c3nc4c(cc3C#N)CCC4)C2)n1	364971599	JOPDXXSXYZOZPR-KRWDZBQOSA-N	325.372	1.485	30	50	EDEA	
CCCN(CCC)S(=O)(=O)N1CCN([C@H]2CC[C@H](C#N)C2)CC1	330453563	LKEQPWJREBGVFO-HOTGVXAUSA-N	342.509	1.663	30	50	EDEA	
CC(C)n1cc(C#N)c(NC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)n1	176995433	BLNJFWMRNDQJTC-GFCCVEGCSA-N	341.371	1.916	30	50	EDEA	
N#Cc1cccc(OCCN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)c1	299741801	GELHXKRGEDSORQ-WBVHZDCISA-N	347.390	1.208	30	50	EDEA	
COCCN1C(=O)N[C@@H]2CN(c3nc(C)cc(C)c3C#N)CC[C@@H]21	299740633	ATXCKQMVNAABGU-CABCVRRESA-N	329.404	1.189	30	50	EDEA	
C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)CCc1c[nH]cn1	225424685	DYBNNQQVNIUNNJ-HNNXBMFYSA-N	337.427	1.947	30	50	EDEA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NS(=O)(=O)c1ccccc1	15773583	XBLSHEQQQGDPMR-UHFFFAOYSA-N	346.324	1.230	30	50	EDEA	
Cn1ccnc1[C@@H]1CCN(/C(O)=N/[C@H]2CC(=O)N(C(C)(C)C)C2)C1	328776485	CQGSZHQKLZALCA-OLZOCXBDSA-N	333.436	1.523	30	50	EDEA	
C[C@@H]1CN(CCN2C[C@@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)CCO1	241126011	JIYKCPSVDUJKKS-CLCXKQKWSA-N	340.427	1.053	30	50	EDEA	
C[C@H]1CN(C(=O)NCCc2cccc(C#N)c2)C[C@H]1N1CCOCC1	366981625	MUJGEASXRHHYQI-MAUKXSAKSA-N	342.443	1.463	30	50	EDEA	
C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1	65365434	SGUNZNZZCMFBHU-ZDUSSCGKSA-N	338.429	1.862	30	50	EDEA	
COc1ccc(OC)c(N2C(=S)N[C@@H]3C[S@@+](=O)(O)C[C@H]32)c1	334158096	PFKMXCBTMCXRMX-MWLCHTKSSA-P	329.423	1.122	30	50	EDEA	
C#CC[N@@+]1(C)[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1C[C@@H]2O	252441190	JQICIHDXPAIITB-WCDFTICCSA-N	344.431	1.050	30	50	EDEA	
C=C(Cl)C[C@@H](NS(=O)(=O)c1ccc(OC)c(C)c1)C(=O)O	863421646	ULYAZDPZRWKVEF-LLVKDONJSA-N	333.793	1.878	30	50	EDEA	
C#CCOCCOCCOCCOCCONC(=O)OC(C)(C)C	575419686	LVCVPFTXEQBJOW-UHFFFAOYSA-N	347.408	1.142	30	50	EDEA	
N#CCC(=O)N1CCC[C@H](c2n[nH]cc2I)C1	1775993419	QFKRKODLJIBCBT-QMMMGPOBSA-N	344.156	1.634	30	50	EDEA	
C=CCc1cc(CN2C[C@@H]3C(=O)NC[C@]3(C(=O)O)C2)ccc1OC	215509357	DJKSFYXBFJLPDQ-KDOFPFPSSA-N	330.384	1.056	30	50	EDEA	
N#Cc1ccccc1-c1ccc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)o1	1875251418	HZAGDCKLXRMPPI-CABCVRRESA-N	337.379	1.765	30	50	EDEA	
C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(CC(=C)C)c(=O)n1C	4316659	MDDPSCZTZUZFDT-UHFFFAOYSA-N	342.403	1.245	30	50	EDEA	
CN1C(=O)CC[C@H]1C(=O)N1CCC(Oc2cccc(C#N)c2)CC1	376733748	LSTYCMZSBLHFJX-INIZCTEOSA-N	327.384	1.549	30	50	EDEA	
C=C(C)CNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)c(F)c1	55098895	ILXJSBONASAZIJ-OAHLLOKOSA-N	337.370	1.348	30	50	EDEA	
CCOC(=O)c1ccc(S(=O)(=O)Nc2[nH]nc(C)c2C#N)cc1	253429621	NXRUEFGGEFANLS-UHFFFAOYSA-N	334.357	1.567	30	50	EDEA	
Cc1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2cc(C#N)c[nH]2)on1	328628233	HAEIYCLZGPLHCX-STQMWFEESA-N	331.351	1.525	30	50	EDEA	
COc1ccc(OC)c(/C=N/n2c(N)nc(C(F)(F)F)cc2=O)c1	6381204	GSEVBZWDBXPRMP-FBCYGCLPSA-N	342.277	1.744	30	50	EDEA	
N#Cc1ccc(F)c(CNC(=O)[C@@H]2CC(=O)N(c3ccccn3)C2)c1	376664909	SAHBRISJDNDXOR-CQSZACIVSA-N	338.342	1.762	30	50	EDEA	
C1C[C@@H]2[C@H]3[C@H]1O[C@@H]1O[C@]14[C@@H]1[C@@H]5[C@@H]([C@@H]2[C@@]26O[C@H]2O[C@@H]2CC[C@@H]1[C@H]2[C@H]56)[C@H]34	254478792	DANHJNLSSSRGNT-JBSGHRAJSA-N	326.392	1.778	30	50	EDEA	
Cc1nc(C(=O)N[C@H]2CCCN(c3cccnc3)C2=O)ccc1C#N	183046783	VNUWQNKWDRDEOH-INIZCTEOSA-N	335.367	1.582	30	50	EDEA	
O=C[C@]12O[C@H]3CC[C@@H]4[C@H]3[C@@H]1[C@H]1[C@H]4[C@@]3(C=O)O[C@@H]4CC[C@H]5[C@H]2[C@@H]1[C@H]3[C@H]45	254498512	CEPZFXRNVYYPKD-VDRWCZOLSA-N	326.392	1.463	30	50	EDEA	
CC(C)Oc1ccc(NC(=O)N2C[C@H](CO)C[C@@H]2CO)cc1C#N	1875273783	GEBZTDSVEIRCJN-IUODEOHRSA-N	333.388	1.552	30	50	EDEA	
C[C@@H]1OCC[C@]12CN(C(=O)C1(c3cccc(C#N)c3)CC1)CCO2	408276504	IRRLECCJCJXFES-LIRRHRJNSA-N	326.396	1.996	30	50	EDEA	
C[C@]1(O)CCCN(c2ccc(C#N)c(N3CCC[C@](C)(O)C3)n2)C1	278294537	GJONWLWINVVQDT-ROUUACIJSA-N	330.432	1.656	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)CC[C@@H]1CCCOC1	170652327	LPOAIJIHUKLOIS-ZDUSSCGKSA-N	336.413	1.878	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)N1CCN(c2ncccn2)CC1	281869830	UQGNUGSIGBERNC-LSDHHAIUSA-N	331.420	1.289	30	50	EDEA	
CC1(C)NC(=O)CC[C@@H]1NS(=O)(=O)Cc1ccc(F)cc1C#N	451518878	SXGQPCUHBPLGLV-ZDUSSCGKSA-N	339.392	1.174	30	50	EDEA	
Cn1cc(CCC(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)cn1	367841710	VJSLZJMOCQPHFM-HNNXBMFYSA-N	325.372	1.299	30	50	EDEA	
C=C(C)[C@H](NS(=O)(=O)[C@H]1COC[C@@H]1O)c1ccc(F)c(F)c1	2325819962	WOPJZSXVOFJPBV-IHRRRGAJSA-N	333.356	1.261	30	50	EDEA	
C=CCN1CC[C@]2(CCC1=O)CN(c1ccc(C#N)cn1)CCN2C	107677630	VZIUNBULNXAQAT-LJQANCHMSA-N	339.443	1.642	30	50	EDEA	
C=CCNC(=O)NC(=O)CN(C)[C@H]1CCO[C@H](c2ccc(F)cc2)C1	348800197	HBGSJMNSLGXVME-HOTGVXAUSA-N	349.406	1.989	30	50	EDEA	
COC1CCC(C/N=C(/O)NC[C@H]2CCCN2S(C)(=O)=O)CC1	328808820	OALOQJUHMKYORX-ROKHWSDSSA-N	347.481	1.119	30	50	EDEA	
COC(=O)[C@H](NCC(=O)N(CCC#N)CCC#N)c1ccccc1	263900999	CFNDAKUVKBKHLW-MRXNPFEDSA-N	328.372	1.146	30	50	EDEA	
C=C(C)CNC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1ccc2c(c1)CCC2	1875318091	DSDHUMXATVCVIP-IRXDYDNUSA-N	328.412	1.443	30	50	EDEA	
C[C@H]1CN(C(=O)NCCNc2ncccc2C#N)CC[C@@H]1C(=O)O	861450433	VQMODYNLPRIDEI-AAEUAGOBSA-N	331.376	1.117	30	50	EDEA	
C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	3005180	ZITOPWKBDXYVIU-UHFFFAOYSA-N	338.429	1.398	30	50	EDEA	
COC(=O)COc1c(I)cc(C#N)cc1OC	4827799	DXVWYMAYIRJOJV-UHFFFAOYSA-N	347.108	1.723	30	50	EDEA	
N#Cc1ccc(N2CCN(C[C@H](O)c3ccc(F)cc3)CC2)cn1	282526053	PYXQWYQAKOVZSH-SFHVURJKSA-N	326.375	1.948	30	50	EDEA	
C#CCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1	35965790	YDHVZZKMXDDQCB-UHFFFAOYSA-N	342.413	1.383	30	50	EDEA	
C=CCCC(=O)N1CCC(c2nnc(Cn3cncn3)n2CC)CC1	91562751	BNDAGDWEUGPBOD-UHFFFAOYSA-N	343.435	1.610	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCN(Cc3cnn(C)c3)C2)N=N1	2325900666	FIHZHBQTFFBEGW-MRXNPFEDSA-N	342.447	1.714	30	50	EDEA	
Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@H](c1ccccn1)[C@H]1C[C@@H](O)C1	223842522	XIZYLSACSKWNIA-RBOXIYTFSA-N	338.367	1.192	30	50	EDEA	
CC1(C)C[C@@H](O)CCN(S(=O)(=O)c2cc(F)cc(C#N)c2)C1	867360091	COHIHYMPNXYNEI-ZDUSSCGKSA-N	326.393	1.869	30	50	EDEA	
N#Cc1cc(C(=O)N[C@@H]2C[C@@H](Cn3cccn3)C[C@H]2O)ccc1F	1875400717	JKUADUFQLLUQLI-HFBAOOFYSA-N	328.347	1.463	30	50	EDEA	
C=CCN(C(=O)c1csc(SC)n1)[C@@H]1CCS(=O)(=O)C1	952961147	PLLDZCRGPNFYSD-SECBINFHSA-N	332.472	1.680	30	50	EDEA	
C=CCOc1c(I)cc(C(N)=O)cc1OC	16527138	DDTLHTRRRKDUFV-UHFFFAOYSA-N	333.125	1.964	30	50	EDEA	
CN(C)c1ccccc1C/N=C(/O)N(C)[C@H]1CCS(=O)(=O)C1	330535201	VDVRLYFPUHVNDC-ZDUSSCGKSA-N	325.434	1.286	30	50	EDEA	
O/C(=N/C[C@H]1CCc2nc(C(F)(F)F)cn2C1)Nc1ccon1	328632129	RPQDLCFHISGVIL-MRVPVSSYSA-N	329.282	2.478	30	50	EDEA	
Cn1nccc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)Cc1cccnc1	328642109	QVRUSRBCZPCJMA-HOCLYGCPSA-N	331.395	1.927	30	50	EDEA	
CN1CCC(CC(=O)N2CCCN(c3ncccc3C#N)CC2)CC1	368278477	GDGJMZFUROAKRB-UHFFFAOYSA-N	341.459	1.724	30	50	EDEA	
N#Cc1ccc(OC[C@H](O)CN2CCC(c3cnc[nH]3)CC2)cc1	374201004	SIYVOBJVMIQOBR-MRXNPFEDSA-N	326.400	1.901	30	50	EDEA	
Cc1noc(C[C@@]2(O)CCCN(Cc3cccc(C#N)c3F)C2)n1	886079949	NILCHMHOBGUGCW-KRWDZBQOSA-N	330.363	1.958	30	50	EDEA	
O=C(NCC#C[C@H]1CCCCO1)c1ccc2c(c1)C(=O)NCCO2	891109408	IVVPZVXZMRSHQN-CQSZACIVSA-N	328.368	1.111	30	50	EDEA	
N#C[C@H]1CN(C(=O)[C@H]2CCN(C3CCCCC3)C2)CCN1C1CC1	221828113	KXMMWNMCZOYQOB-YJBOKZPZSA-N	330.476	1.840	30	50	EDEA	
N#Cc1ccc(N2CCN(C(=O)[C@H]3CCC(=O)NC3)CC2)c(Cl)c1	332392068	MIYJASYVIWSBFM-ZDUSSCGKSA-N	346.818	1.386	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Br)cc1	81592	BGZPJADPXQZVFY-LBPRGKRZSA-N	340.173	1.726	30	50	EDEA	
CN(C[C@@H]1CCc2nccn2C1)S(=O)(=O)Cc1cccc(C#N)c1	328624358	JTZFFYOKZPUENB-INIZCTEOSA-N	344.440	1.779	30	50	EDEA	
C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H](C)CN(C)CC)CC2	91305270	OWNLPUCYPDMTIJ-MRXNPFEDSA-N	335.492	1.991	30	50	EDEA	
CN(C)Cc1cc(O[C@H]2CCN(C(=O)c3c[nH]c(C#N)c3)C2)ccn1	886026762	ZHUKDKQIIJSTLT-KRWDZBQOSA-N	339.399	1.636	30	50	EDEA	
Cc1nc([C@H]2CN(C)CC23CN(c2cccc(F)c2C#N)C3)n[nH]1	1775957893	RMQNKEJLARDDIO-CYBMUJFWSA-N	326.379	1.660	30	50	EDEA	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CC[C@@H]3OCCC[C@@H]3C2)CC1	222121258	YMVQOJWZNQNWMH-SQNIBIBYSA-N	348.491	1.180	30	50	EDEA	
C[C@H](C#N)CN(C)S(=O)(=O)NC[C@H](O)c1ccc2ccccc2c1	282764571	VPZNWLNNDLOLES-DYVFJYSZSA-N	347.440	1.799	30	50	EDEA	
Cc1cccc(C[C@H](CNC(=O)C2(C#N)CCOCC2)C(=O)O)c1	123815730	JSEWZDWOBGHFJJ-OAHLLOKOSA-N	330.384	1.675	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O	229928161	HORONSSAEYOHFJ-GJKUAEAASA-N	341.323	1.832	30	50	EDEA	
CCn1cc(CN2CC[C@]3(CCCN(CCOC)C3=O)C2)cc1C#N	91574239	QDQFYLODFYKWLI-LJQANCHMSA-N	344.459	1.841	30	50	EDEA	
CC(=O)N1C[C@@H]2CC[C@H](C1)N(S(=O)(=O)c1cccc(C#N)c1)C2	91680004	BUKROEREBBMPFU-LSDHHAIUSA-N	333.413	1.190	30	50	EDEA	
N#Cc1cccnc1N1CCN(Cc2noc([C@@H]3CCCO3)n2)CC1	244795527	RIBCBSRGNYCUQG-AWEZNQCLSA-N	340.387	1.510	30	50	EDEA	
CNC(=O)c1ccc(CS(=O)(=O)N2CCCC(C)(C)[C@H]2C#N)cc1	296309962	PSNVBLPRTWFMJC-OAHLLOKOSA-N	349.456	1.890	30	50	EDEA	
C=CCN1CCN(C(=O)c2cccc(-c3nc(C)nn3C)c2)CC1	584891763	WPFUTTNECJLFIZ-UHFFFAOYSA-N	325.416	1.734	30	50	EDEA	
CC#CC(=O)NCc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1	408515928	RDOONCBHTFYIQV-AWEZNQCLSA-N	334.441	1.747	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cc(N3CCOCC3)ncn2)N=N1	2325891356	BDTQFHDALGJQJZ-UHFFFAOYSA-N	328.376	1.009	30	50	EDEA	
CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)/C(O)=N/CCn1ccnc1	328617807	DBJBHVKKLDBJDM-IRXDYDNUSA-N	342.447	1.817	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1	253388588	VKYNYPBNPCWUIW-BVWSPWDGSA-N	327.296	1.575	30	50	EDEA	
Cn1cnnc1CC1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1	952877980	XDULMDPZFALJMR-UHFFFAOYSA-N	345.428	1.330	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)NCCc2nc3c(s2)COCC3)c1	952995404	LFLXEZPYZYSNEY-UHFFFAOYSA-N	349.437	1.608	30	50	EDEA	
N#CCCCS(=O)(=O)N[C@H]1CCCN(c2ccccc2C#N)C1	111342451	PMRDFHNPEYABLE-HNNXBMFYSA-N	332.429	1.750	30	50	EDEA	
Cc1cc(C#N)nc(N[C@@H]2CCC(=O)N(C)[C@H]2c2ccnn2C)n1	285035896	VWSHMEBBDNASOT-IUODEOHRSA-N	325.376	1.164	30	50	EDEA	
CC(C)(C)C(=O)NCc1ccc(C(=O)N2CCOC[C@H]2C#N)cc1	175899077	VDMIYZLHBNPJLO-OAHLLOKOSA-N	329.400	1.713	30	50	EDEA	
CCN1C[C@H](NC(=O)c2cccc(C#CC(C)(C)O)c2)[C@@H](OC)C1	223069408	LWUVDTISOIUHML-IRXDYDNUSA-N	330.428	1.258	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1	252428556	LXYMPVBGLASBCK-QXBYOOTQSA-N	337.335	1.982	30	50	EDEA	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(CNC(=O)[C@@H]3CO3)cc2)C1	1875372394	FEUNMUJBRNMUAA-DOMZBBRYSA-N	338.429	1.122	30	50	EDEA	
C#CCOc1ccc(F)cc1NC(=O)N1CC(=O)N(CC2CC2)C1	278907433	VNYQUVJHDYLEFK-UHFFFAOYSA-N	331.347	1.881	30	50	EDEA	
COc1cc(N=C(O)N2CCN(c3ncccc3F)CC2)ncn1	329290329	ALMJGUBWXXPFIB-UHFFFAOYSA-N	332.339	1.387	30	50	EDEA	
CNC(=O)CN1CCC(/N=C(/O)N2CC=C(C(F)(F)F)CC2)CC1	330464698	FAKRGQXAAUSASR-UHFFFAOYSA-N	348.369	1.305	30	50	EDEA	
Cc1c(C#N)cccc1C(=O)N(C)C[C@H]1OCC[C@H]1c1nc[nH]n1	952887598	AXTHMWVFKMZZFC-HUUCEWRRSA-N	325.372	1.630	30	50	EDEA	
Cc1cc(C#N)c(O)nc1C(=O)Nc1cc([C@H]2CCCOC2)nn1C	1362499105	ZQQWPHRWEKVLLO-NSHDSACASA-N	341.371	1.847	30	50	EDEA	
CN(C)c1noc(C2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)n1	170601540	HZJVCFXJQWWGPU-KRWDZBQOSA-N	346.435	1.123	30	50	EDEA	
C=C[C@@H](COC)NC(=O)CCCc1ccc(-c2nc(=O)o[nH]2)cc1	2325822473	ZRJIDHQWZWYBLH-AWEZNQCLSA-N	331.372	1.670	30	50	EDEA	
C=CCN1C(=S)N(c2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@@H]21	1236225	RKLMPWGQJFBBBL-STQMWFEESA-N	326.418	1.584	30	50	EDEA	
N#CC[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)O)c(F)c2)C1	871980682	NJBAOSXMZKXBAX-SNVBAGLBSA-N	326.349	1.838	30	50	EDEA	
COC(=O)[C@H]1c2cn(C)nc2CN1C(=O)CCc1ccc(C#N)cc1	1775993674	VASSOPQQIUIKPL-QGZVFWFLSA-N	338.367	1.481	30	50	EDEA	
CN(C)C(=O)CN1C(=O)[C@@H]2CC[C@H]1CN(Cc1ccccc1C#N)C2	216946059	CMCAHMIASCWZON-SJORKVTESA-N	340.427	1.069	30	50	EDEA	
NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1ccccc1F	8974180	FGUXNATWJKZDMW-UHFFFAOYSA-N	336.326	1.779	30	50	EDEA	
COC(=O)C1=C(C(C)=O)[C@@H](c2cccc(OC)c2)N2NN=NC2=N1	1417453	ONBCHFJFSVKGDN-CYBMUJFWSA-N	329.316	1.309	30	50	EDEA	
CN1C(=O)CC[C@H](/C(O)=N/Cc2nnn(C)n2)[C@@H]1c1ccccc1	328587740	GMEWLYQRBHRSLZ-WFASDCNBSA-N	328.376	1.276	30	50	EDEA	
CCn1cc([C@H]2OCCC[C@@H]2N/C(O)=N/Cc2noc(C)n2)cn1	328628900	ODQHHSXJGXDDKM-GXTWGEPZSA-N	334.380	1.518	30	50	EDEA	
O/C(=N/CCc1cscn1)N1CCOC[C@@H]1[C@@H]1CCC[C@@H]1O	329055636	MBOIIJGJWWIXFV-MJBXVCDLSA-N	325.434	1.461	30	50	EDEA	
C#CCCC1(CCNC(=O)Cn2nc(O)c3ccccc3c2=O)N=N1	1875381683	DCVUUTXUYQBPFU-UHFFFAOYSA-N	339.355	1.184	30	50	EDEA	
COC(=O)c1ccc2c(S(=O)(=O)N[C@]3(C#N)CC3(C)C)ncn2c1	952879893	SSMNGBLVIAFQNL-HNNXBMFYSA-N	348.384	1.091	30	50	EDEA	
CO[C@H]1CCN([C@H]2CCC[C@H]2NC(=O)Cc2noc(C)c2C#N)C1	886077715	CSERJVDESCCYJT-BJJXKVORSA-N	332.404	1.155	30	50	EDEA	
C=CCN1CCC(NC(=O)N2CCC[C@@H](Cc3nc(C)no3)C2)CC1	1342913225	GQCDYNRIRLDQAG-HNNXBMFYSA-N	347.463	1.993	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2ccc(O[C@@H]3CCNC3)nc2)N=N1	2325900773	ISUKCWRRLUZVOP-OAHLLOKOSA-N	341.415	1.794	30	50	EDEA	
N#CC1(NC(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NC=O)CC1	225803887	ONKWBKDRUJYVTP-GFCCVEGCSA-N	326.183	1.823	30	50	EDEA	
CN(C)C(=O)c1ccc(N=C(O)C(C)(C)S(=O)(=O)C2CC2)nc1	328850510	BNOUKVBVGWFBNB-UHFFFAOYSA-N	339.417	1.727	30	50	EDEA	
Cc1nc(S(=O)(=O)N2CCN(c3ccc(C#N)nc3)CC2)cs1	330107028	LQCHAPLPJQTIKV-UHFFFAOYSA-N	349.441	1.229	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@H]2CC(=O)N(c3c(F)cccc3F)C2)c1	180051783	BCWRFMNWXBKEHO-JTQLQIEISA-N	330.294	1.700	30	50	EDEA	
CN(C)CCO[C@H]1C[C@@H](O)C12CCN(Cc1ccc(C#N)cc1)CC2	91746813	LLEBVANYSFWZSL-MOPGFXCFSA-N	343.471	1.852	30	50	EDEA	
COCCN1CCC[C@@]2(CCN(c3nc(C)ccc3C#N)C2)C1=O	91706814	JVAFDJQHHKVTBM-SFHVURJKSA-N	328.416	1.727	30	50	EDEA	
C#CCO[C@H](C)C(=O)Nc1ccccc1C(=O)N1CCC[C@H](O)C1	952876971	JIXSLQZOQQGIOU-KGLIPLIRSA-N	330.384	1.260	30	50	EDEA	
N#Cc1nc(N2CC[C@@H](N3CCOCC3)C2)ccc1C(F)(F)F	408436117	UZUUDLBJNOTLBY-LLVKDONJSA-N	326.322	1.883	30	50	EDEA	
C#CCCN1CCS(=O)(=NS(=O)(=O)c2ccc(C)cc2)CC1	408522884	DRPLHNZCIIJWEU-UHFFFAOYSA-N	340.470	1.491	30	50	EDEA	
Cc1ccccc1-n1nc(C(=O)N[C@H]2CCN(O)C2=O)c2c1CCC2	816695995	OYUOUNLFXMHFFF-ZDUSSCGKSA-N	340.383	1.389	30	50	EDEA	
CC(C)=N/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S1	4679774	WOAJKQKSOGJGEP-NSHDSACASA-N	348.384	1.697	30	50	EDEA	
N#CCCN(c1ccc(F)cc1)S(=O)(=O)c1c[nH]c(C(=O)O)c1	346651161	JROMMBIYOKHNBM-UHFFFAOYSA-N	337.332	1.961	30	50	EDEA	
Cc1nc2n(n1)C[C@H](N/C(O)=N/[C@@H]1CCO[C@H](CC(C)C)C1)CC2	329227004	HUIOXPUPXKDVGJ-RBSFLKMASA-N	335.452	1.999	30	50	EDEA	
Cn1cncc1C(=O)N1CC[C@@](C)(C/N=C(/O)c2cncn2C)C1	329422441	HWRAOYFZOZCKMZ-INIZCTEOSA-N	330.392	1.011	30	50	EDEA	
N#C[C@@H]1CN(C(=O)NC[C@H]2CNCCCO2)C[C@H]1c1ccccc1	333679964	OPDVSAZOWLKZEQ-ZACQAIPSSA-N	328.416	1.314	30	50	EDEA	
Cc1noc(CN2CC(=O)C(c3nc4ccccc4s3)=C2N)n1	218483876	NYZXUVDNFQYAHT-UHFFFAOYSA-N	327.369	1.700	30	50	EDEA	
COc1cccc(N2CCN(C(=O)c3ccc(C#N)nc3)CC2=O)c1	82127994	YEJHLQWFRNWBNM-UHFFFAOYSA-N	336.351	1.451	30	50	EDEA	
N#Cc1ccc(F)c(CN2CCC([C@H](O)C(=O)NC3CC3)CC2)c1	299749770	LLMVPQQKAPVRDC-KRWDZBQOSA-N	331.391	1.549	30	50	EDEA	
Cn1cc(N2CCC[C@H](O/N=C(/N)c3cccc(Cl)c3)C2=O)cn1	170642583	OQIZECYJXWOYBZ-AWEZNQCLSA-N	347.806	1.906	30	50	EDEA	
Cc1c([C@H]2[C@H](CNCc3cc(C#N)cs3)CC(=O)N2C)cnn1C	328626107	LJBUOJNFQIPZJT-SUMWQHHRSA-N	343.456	1.971	30	50	EDEA	
Cn1nccc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)NC[C@H]1CCCO1	328656901	ZTYNGJQSNWGQQU-AEGPPILISA-N	339.415	1.015	30	50	EDEA	
C#CCCC1(CCC(=O)Nc2c(C)nn(C)c2N2CCOCC2)N=N1	2325900369	VSRXLVCLWYROLE-UHFFFAOYSA-N	344.419	1.859	30	50	EDEA	
C=CCn1c(SCC(N)=O)nnc1[C@H](C)NC(=O)c1ccccc1	8784253	JTXKNDJYZOLAPM-NSHDSACASA-N	345.428	1.533	30	50	EDEA	
CCN(CC)CC/N=C(/O)N[C@@H](c1nc(C)no1)C1CCOCC1	328619927	GLVANWOCLJUSQQ-CQSZACIVSA-N	339.440	1.691	30	50	EDEA	
Cn1ccnc1[C@H](/N=C(/O)N1[C@H]2CC[C@H]1[C@@H](CO)C2)C1CCOCC1	329683286	XRSPTQGKFHXJNE-FXUDXRNXSA-N	348.447	1.647	30	50	EDEA	
CO[C@H]1CN(C(=O)c2ccc(C#N)nc2)C[C@H]1Cc1cc(C)no1	1704280207	ULTPQRXEEUCPFG-CJNGLKHVSA-N	326.356	1.579	30	50	EDEA	
C#CCCC1(CCNC(=O)COCCNC(=O)c2ccccc2)N=N1	2325891132	SEHJVDWSHMLNHM-UHFFFAOYSA-N	342.399	1.515	30	50	EDEA	
CN1CCO[C@H](COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1	310511436	HEOCHHFXYRSDKK-INIZCTEOSA-N	333.237	1.695	30	50	EDEA	
COc1ccc(C#N)cc1CN1C[C@H](c2cnn(C)c2)[C@@H](C(N)=O)C1	299744754	PRKUBFILRRUBGE-CVEARBPZSA-N	339.399	1.001	30	50	EDEA	
N#CCC(=O)N1C[C@@H](NC(=O)C(F)(F)F)CC[C@@H]1C(F)(F)F	408517760	RNWSDTLJYWVGQT-NKWVEPMBSA-N	331.216	1.500	30	50	EDEA	
Cc1cc(C[C@@H]2CN(Cc3cc(C#CCO)cs3)C[C@H]2O)n[nH]1	1529094589	IAIVRWMZCRYACA-RHSMWYFYSA-N	331.441	1.159	30	50	EDEA	
CN(Cc1cccc(C#N)c1)C(=O)[C@H]1COCCN1CC(F)(F)F	252502370	UPEVYGXQGFLRSN-CQSZACIVSA-N	341.333	1.780	30	50	EDEA	
C=CCN(Cc1cccc(OC)c1)C(=O)CCN(C)S(C)(=O)=O	55393019	DXWOJLQKKBXRTE-UHFFFAOYSA-N	340.445	1.491	30	50	EDEA	
CCCNc1ncc(CN2CCN(c3nccnc3C#N)CC2)cn1	65393376	GNTMCOJHMXDOCX-UHFFFAOYSA-N	338.419	1.282	30	50	EDEA	
CNC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c1	218598701	NPQBSDFXEIJYHL-UHFFFAOYSA-N	347.378	1.639	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1CCC(=O)Nc2ccccc21	240897315	ISCONBXIZWVLSM-UHFFFAOYSA-N	328.353	1.491	30	50	EDEA	
C=CCN1C[C@H](C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)CCC1=O	244605556	FATQDPLIPCVKGM-RBSFLKMASA-N	331.420	1.303	30	50	EDEA	
CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3ncncc3C#N)CC2)O1	1775957754	LKFJONPNBTYQRV-LSDHHAIUSA-N	329.404	1.200	30	50	EDEA	
C=CCN[C@@H]1CCc2c(c(C(=O)NCc3ccc(C)o3)nn2C)C1	14733397	IVMIMQLOTZVJIQ-CYBMUJFWSA-N	328.416	1.884	30	50	EDEA	
C=CCn1ncc2c(O)nc(=NC[C@@H](CCO)c3ccccc3)[nH]c21	1875273634	WLSPMYYFMYVGBZ-CQSZACIVSA-N	339.399	1.718	30	50	EDEA	
C=CCNc1ccc(C(=O)N2C[C@@H](N)C[C@H]2C(=O)NC(C)C)cc1	67675412	UKIRDJNZZPGHFB-HOCLYGCPSA-N	330.432	1.351	30	50	EDEA	
N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1	320403628	GPGDTYFZVUWCIL-UHFFFAOYSA-N	330.365	1.777	30	50	EDEA	
Cc1nsc(NC(=O)[C@H]2CSCN2C(=O)C2CCC2)c1C#N	333813546	HJRGEKMNZRZUDE-LLVKDONJSA-N	336.442	1.963	30	50	EDEA	
N#CC1(C(=O)N2C[C@H]3CC[C@@H]2CN(c2ncccn2)C3)CCOCC1	91444807	JWVKCKPHJOEDHX-LSDHHAIUSA-N	341.415	1.224	30	50	EDEA	
C=CC[C@H](NS(=O)(=O)c1cc(Cl)c2c(c1)C[C@@H](C)O2)C(=O)O	274906482	JLQDXGVCCBPBNY-PELKAZGASA-N	345.804	1.971	30	50	EDEA	
CC/N=C(/NCc1nc(C2CC2)no1)N1CC[C@@H]2CCN(C)[C@@H]2C1	170596070	YNOOOCFKEZKUKY-GXTWGEPZSA-N	332.452	1.439	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CC[C@H](n3cncn3)C2)cc1Cl	328588265	AACBUFBBHLBYAX-NSHDSACASA-N	337.792	1.439	30	50	EDEA	
C#Cc1ccnc(C(=O)Nc2cc(C(=O)NC)cc(C(=O)NC)c2)c1	2325872835	ONBZVKZSKUDVGB-UHFFFAOYSA-N	336.351	1.034	30	50	EDEA	
Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccccc1[N+](=O)[O-]	1401022	BYJANXVEKNYXAG-UBKPWBPPSA-N	327.222	1.635	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-])[C@@H]1C[C@@H]31	239164876	NBPCIVDKMLSMAG-JKPJVAMOSA-N	337.335	1.982	30	50	EDEA	
Cc1noc(C[C@]2(O)CCCN(CCOc3ccc(C#N)cc3)C2)n1	888076800	FJYORADYIXOKFK-GOSISDBHSA-N	342.399	1.698	30	50	EDEA	
CNC(=O)c1ccn([C@@H]2CCCN(c3nnc(C)c(C)c3C#N)C2)n1	275785670	YWXRGCFLKZNRQJ-CYBMUJFWSA-N	339.403	1.363	30	50	EDEA	
Cc1cc(N2CC[C@@H](/N=C(/O)N3CCC(F)(F)C3)C2=O)n(C)n1	329413143	CNWCBBXPKAPFOY-SNVBAGLBSA-N	327.335	1.089	30	50	EDEA	
N#Cc1ccc(N2CCN(C(=O)C[C@H](O)c3ccccc3)CC2)cn1	374914988	PXSLERJJZANIDC-SFHVURJKSA-N	336.395	1.726	30	50	EDEA	
C=CCN1C[C@H](C(=O)N2CCC(c3ccnc(C)n3)CC2)CCC1=O	221422283	VKTRSOOHBSIBRO-MRXNPFEDSA-N	342.443	1.916	30	50	EDEA	
CCn1cc(CN2CC[C@@]3(CCCN(CCOC)C3=O)C2)cc1C#N	91574240	QDQFYLODFYKWLI-IBGZPJMESA-N	344.459	1.841	30	50	EDEA	
C=CCNC(=O)[C@H](C)N1CCC(CNC(=O)c2occc2C)CC1	952961249	ROMIGSJIDVVARX-AWEZNQCLSA-N	333.432	1.721	30	50	EDEA	
Cc1cc(C#N)ccc1C(=O)N[C@H]1CCCN(c2nccnc2O)C1	275750935	QDYAIKOADSOVDU-AWEZNQCLSA-N	337.383	1.761	30	50	EDEA	
N#Cc1cc(NC[C@@H](CO)Cc2cccc(Br)c2)ncn1	408514569	VDZAYUXLPQAERU-LBPRGKRZSA-N	347.216	2.374	30	50	EDEA	
C=CCN1C(=O)/C(=C/c2ccc(OC)c(C)c2OC)C(=O)NC1=S	860104	YFNZAWLVSGMTHR-FMIVXFBMSA-N	346.408	1.825	30	50	EDEA	
O/C(=N/Cc1nnc2n1CCCCC2)N1CCC[C@H]1Cn1ccnn1	328929755	AIZJXQDCHJQJGG-ZDUSSCGKSA-N	344.423	1.175	30	50	EDEA	
C[C@H](C(N)=O)N1CCC=C(CCNC(=O)c2cccc(C#N)c2)C1	65526649	PSVJGEYGSYJAEG-CYBMUJFWSA-N	326.400	1.184	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)c1cnc(C#N)cn1	328639052	PJWOGTPGGUIIPK-ZFWWWQNUSA-N	327.367	1.187	30	50	EDEA	
CN1CC[C@@H](N2CCC(/N=C(/O)Cc3ccccc3O)CC2)C1=O	329180421	NVDODCZMXYWEHH-OAHLLOKOSA-N	331.416	1.586	30	50	EDEA	
COc1ccc([C@H]2C[C@@]3(O)NC(=O)[C@@](C#N)([C@H]3C)C2(C#N)C#N)cc1	135985336	UOJQEHSZVBJXEH-DGWLBADLSA-N	336.351	1.181	30	50	EDEA	
CN1C[C@@]2(CCCN(Cc3cc(C#CCO)cs3)CC2)OC1=O	97527258	OESSGWCRYLYZLW-KRWDZBQOSA-N	334.441	1.899	30	50	EDEA	
C=CCN1CC[C@]2(CCC1=O)CN(C(=O)N1CCCC1)CCN2C	91487175	ONJURKPYMMVINL-GOSISDBHSA-N	334.464	1.387	30	50	EDEA	
CCOC(=O)[C@H](C#N)/C=N/c1ccc([N+](=O)[O-])cc1C(=O)N(C)C	223099862	RJFSNHZJCZUORQ-IYPWXLATSA-N	332.316	1.702	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(C(=O)c2ccc(C#N)cc2C)CCO1	328628766	OBRLMIKJMMWUIB-HNNXBMFYSA-N	325.372	1.692	30	50	EDEA	
C#CCCC1(CCNC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)N=N1	2325887488	WLKQLNBYVMWDIK-UHFFFAOYSA-N	327.388	1.946	30	50	EDEA	
Cc1nc2c(c(N3CCN(c4ncccc4C#N)CC3)n1)CCNCC2	63882457	DMQFVHKSIWNBPZ-UHFFFAOYSA-N	349.442	1.067	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1	343165774	USBWOHLCMOEKFI-ZFWWWQNUSA-N	347.371	1.589	30	50	EDEA	
Cc1nnc(NC[C@@]2(N3CCOCC3)CCCOC2)c(C#N)c1C	371214550	YFVAVNGFYOGCOC-KRWDZBQOSA-N	331.420	1.258	30	50	EDEA	
CN(C)C(=O)COC[C@H]1CN(c2cccc(F)c2C#N)CC(C)(C)O1	285217345	XJDNERMQSLFMAV-CYBMUJFWSA-N	349.406	1.786	30	50	EDEA	
Cc1ccnn1CC(=O)N1CC(=O)N(c2ccc(C#N)cc2)C[C@@H]1C	82156237	MZRQAIFGVOPFAG-AWEZNQCLSA-N	337.383	1.327	30	50	EDEA	
CN(C)c1nc(O)cc([C@H]2CCN(C(=O)c3ccc(C#N)n3C)C2)n1	864834869	CWUCGJHVTNSZCQ-NSHDSACASA-N	340.387	1.088	30	50	EDEA	
N#Cc1cc(C(F)(F)F)cc(N2CCC[C@]3(C2)NC(=O)NC3=O)n1	865735115	DLLSLBCFBYTVLX-CYBMUJFWSA-N	339.277	1.150	30	50	EDEA	
Cc1noc(C[C@]2(O)CCCN(Cc3cccc(C#N)c3F)C2)n1	886079951	NILCHMHOBGUGCW-QGZVFWFLSA-N	330.363	1.958	30	50	EDEA	
CC(C)(C)n1nnnc1CN1CCN(c2ccccc2C#N)CC1	170596757	KPVVTZWHUCIOFV-UHFFFAOYSA-N	325.420	1.622	30	50	EDEA	
COC(=O)[C@]1(C)CN([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)C[C@H]1C	281915110	AGLAQKBTMOMJKT-VVFCZOMOSA-N	341.411	1.795	30	50	EDEA	
C[C@@H](C(=O)NC1CCCC1)N1CCN(c2ccc(C#N)nc2)CC1	267418004	TVNSHFMZNIKSAK-AWEZNQCLSA-N	327.432	1.523	30	50	EDEA	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	3860467	IXORZMNAPKEEDV-OBDJNFEBSA-N	346.379	1.027	30	50	EDEA	biogenic,in-man
Cc1oc(NC(=O)CN2CCN(C[C@H](C)O)[C@@H](C)C2)c(C#N)c1C	247376076	VHFWTNGURPCYEN-RYUDHWBXSA-N	334.420	1.094	30	50	EDEA	
C=CCn1c(=O)c(CNCCN2CCOCC2)cc2cc(C)ccc21	22910944	KDTWNVJJOADUDM-UHFFFAOYSA-N	341.455	1.918	30	50	EDEA	
C=CCn1nc(C(=O)O)c2c1CC[C@H](N(C)Cc1nc(C)no1)C2	67697385	QMSGTRHWJBOSNM-NSHDSACASA-N	331.376	1.448	30	50	EDEA	
N#Cc1cc(N[C@H]2CCC(=O)N[C@@H]2[C@H]2CCCO2)nc(C2CC2)n1	888095096	IKLLLOWRYVEGPP-ZENOOKHLSA-N	327.388	1.464	30	50	EDEA	
Cn1ccnc(N2CCC[C@H](N/C(O)=N/[C@@H]3C=CCCC3)C2)c1=O	328641144	QJQPJDWCRHXLCU-KGLIPLIRSA-N	331.420	1.361	30	50	EDEA	
CC(C)N1C(O)=N[C@@H]2CN(C(O)=Nc3cn(C)nc3C3CC3)CC[C@@H]21	329641246	XOVWXBJYCPUDKH-OCCSQVGLSA-N	346.435	1.924	30	50	EDEA	
C=CCOc1ccccc1CNC(=O)N1CC[C@@H]2OCCN(C)[C@@H]2C1	332472849	UBCNFNMSOLEDIO-AEFFLSMTSA-N	345.443	1.866	30	50	EDEA	
C[C@@H](CC#N)N(C)S(=O)(=O)NCc1nc2ccccc2n1C1CC1	252494979	OJQRTHFJFCPDEM-LBPRGKRZSA-N	347.444	1.940	30	50	EDEA	
CN1CCN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2C1	106258192	VFRAFAJRVRIKJY-HNNXBMFYSA-N	333.501	1.302	30	50	EDEA	
CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)c2ccc(C3(C#N)CC3)cc2)C1	284497715	CIBAHEDBEAVXLA-CABCVRRESA-N	337.383	1.962	30	50	EDEA	
C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(CC(N)=O)CC2)c1	36057478	HFIYTQJQQHGEGT-UHFFFAOYSA-N	344.459	1.767	30	50	EDEA	
Cc1nc2cncc(N3CCN(C(O)=Nc4nccs4)CC3)n2n1	328784669	IITGAPJCYKQNLE-UHFFFAOYSA-N	344.404	1.257	30	50	EDEA	
CC1(C)CCCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)[C@H]1C#N	366749058	CSXAYSLRXYYQBF-ZDUSSCGKSA-N	346.431	1.782	30	50	EDEA	
CCN1CCO[C@@H](CN2CCN(c3ccc(F)cc3C#N)CC2)C1	369697481	QQEOBXHPMFZYFY-QGZVFWFLSA-N	332.423	1.540	30	50	EDEA	
C#CC[N@@+]1(C)[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1C[C@H]2O	252441191	JQICIHDXPAIITB-XVBWWKTGSA-N	344.431	1.050	30	50	EDEA	
N#Cc1ccc(NCc2cc3n(n2)CCN(C(=O)C2CCC2)C3)nc1	299755856	FSNGHSZEMHZIPO-UHFFFAOYSA-N	336.399	1.904	30	50	EDEA	
Cc1ccc(C#N)c(N2CC(N3C[C@H](c4nc(C)no4)CC3=O)C2)n1	864308629	YFCDYYFHHZONCV-CYBMUJFWSA-N	338.371	1.158	30	50	EDEA	
CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)c1ccc(C#CC(C)(C)O)o1	1506403659	QNROIDDSYBXEBL-HOCLYGCPSA-N	334.416	1.239	30	50	EDEA	
CC(=O)c1cccc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)c1	2325863626	QFDNOBSHCAVSBZ-UHFFFAOYSA-N	325.353	1.784	30	50	EDEA	
Cc1ccc2nc3c(cc(C#N)c(=N)n3Cc3cccnc3)c(=O)n2c1	312331	LTRZMAKOZXOOPO-UHFFFAOYSA-N	342.362	1.752	30	50	EDEA	
CC(C)n1cnnc1C/N=C(/O)CCN1C(=O)C2(CCCC2)N=C1O	329240762	MYQVMDHBIVRTMU-UHFFFAOYSA-N	348.407	1.775	30	50	EDEA	
CCC#CCN1CCC(c2nnc(Cn3ccnc3C)n2C)CC1	92037477	CXWZCTUROGLJHA-UHFFFAOYSA-N	326.448	1.961	30	50	EDEA	
O=C(N[C@H]1CCCN(C(=O)[C@H]2CO2)C1)c1ccc(C(F)(F)F)cc1	1875372332	CZJXTIMANBVWBE-QWHCGFSZSA-N	342.317	1.825	30	50	EDEA	
CCNC(=O)[C@@H]1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)C1	1506414187	DCZGZALMWQUQGR-MRXNPFEDSA-N	328.412	1.407	30	50	EDEA	
CCOC(=O)c1ccc(OC)c(S(=O)(=O)N(C)[C@@H](C)C#N)c1	241446921	NPPQRLLFOUNUDO-JTQLQIEISA-N	326.374	1.404	30	50	EDEA	
C=CCN(Cc1ccccc1)S(=O)(=O)N1CCC[C@H](C(=O)O)C1	645952512	LFXAMNQPNYJESV-HNNXBMFYSA-N	338.429	1.716	30	50	EDEA	
N#C[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)NC12CCCC2	9060984	IWDPTJJZUKHSIS-MRXNPFEDSA-N	337.427	1.747	30	50	EDEA	
C#CCOc1ccccc1CN1CCN(c2ncc(F)cn2)CC1	65460412	JESWPFZOCYGWRF-UHFFFAOYSA-N	326.375	1.950	30	50	EDEA	
Cc1nsc(N2CCC[C@@H](CNC(=O)[C@@H]3CCCN3)C2)c1C#N	333572167	SBQUUPGSSUOARL-JSGCOSHPSA-N	333.461	1.408	30	50	EDEA	
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc3c(c1)OCO3)[C@H]1C=C[C@H]2C12CC2	245226802	LNLGGIIVDJYHSJ-DSUJIRFVSA-N	336.347	1.946	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CCC[C@](O)(Cc3nncn3C)C2)n1	886065498	HCCWDMYMRPUWDK-KRWDZBQOSA-N	326.404	1.273	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1	324239130	GNAQOSZBRAQHNO-DLBZAZTESA-N	327.409	1.674	30	50	EDEA	
N#Cc1ccc(N2CCC[C@H](NC(=O)[C@H]3C[C@](F)(CO)C3)C2)c(F)c1	2325805416	GYXYYCFQQHMQHY-SUNYJGFJSA-N	349.381	1.893	30	50	EDEA	
C=CCN1CC[C@]2(CCC1=O)CN(c1ncccc1C#N)CCN2C	107413401	DTXFPNBJVVMCRU-LJQANCHMSA-N	339.443	1.642	30	50	EDEA	
CC(C)n1cc([C@@]2(O)CCN(c3nc4c(cc3C#N)CCC4)C2)nn1	284636073	UJCHRMBYCZWGSQ-GOSISDBHSA-N	338.415	1.712	30	50	EDEA	
N#Cc1ncn(C2CCN(C[C@H](O)COc3ccccc3)CC2)n1	373406140	VOSQAKIMCLGHLL-HNNXBMFYSA-N	327.388	1.227	30	50	EDEA	
C[C@@H](C(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1)n1cncn1	376419133	DPIFRQUVQXCFFP-LBPRGKRZSA-N	343.362	1.920	30	50	EDEA	
N#Cc1nnc2ccccc2c1N[C@@H]1C[C@@H](Cn2ccnc2)C[C@H]1O	1875398334	LWFCHJCJKHVUIA-SRCQZFHVSA-N	334.383	1.950	30	50	EDEA	
Cc1nc(N2CCN(CC(C)C)[C@H](CCO)C2)c(C#N)cc1C(=O)O	1529104853	VDXAOOVAKMVYMD-OAHLLOKOSA-N	346.431	1.489	30	50	EDEA	
Cc1ccc(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)cc1	1566867	OMQKERNQORAPNJ-UHFFFAOYSA-N	345.376	1.997	30	50	EDEA	in-vitro
C#CCCC1(CCC(=O)N2C[C@H](C(=O)OC)CC23CCOCC3)N=N1	2325892863	LMSXPLAFAYFWJU-CQSZACIVSA-N	347.415	1.913	30	50	EDEA	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CC#N)cc2)n1	2748784	SVNNOIOVSCNOFU-UHFFFAOYSA-N	331.357	1.438	30	50	EDEA	
CO[C@H]1C[C@@H](C(=O)N(CCN(C)C)Cc2cccc(C#N)c2)N(C)C1	346705169	XLGUMIMTQUEGRL-ROUUACIJSA-N	344.459	1.168	30	50	EDEA	
CCc1ncnc(N2CC[C@](/N=C(/C)O)(c3noc(C)n3)C2)c1F	328611323	LGCZNFMEQOYDAJ-OAHLLOKOSA-N	334.355	1.952	30	50	EDEA	
C#CCN(C)C(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C	71765122	DDWNOGAVWWMBRV-AWEZNQCLSA-N	329.400	1.067	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCO)C3)C2)cc1	77394096	BDCHMWMVKDNTDD-IBGZPJMESA-N	341.411	1.395	30	50	EDEA	
CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NC[C@@H](C)C#N	176595275	CAJYVYLZOXCFMW-MGPLVRAMSA-N	330.363	1.630	30	50	EDEA	
CCc1ccc(S(=O)(=O)N/N=C2/C(=O)N(C)c3ccccc32)cc1	85859317	GJHOXEUSBIIKKZ-FBMGVBCBSA-N	343.408	1.908	30	50	EDEA	
O=C(N[C@@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)[C@@H]1CO1	1875382699	MNRXVNLBCPAPNE-OLZOCXBDSA-N	342.317	1.711	30	50	EDEA	
CC[C@@H]1CN(C(=NCC[C@H]2CCCO2)NCCO)C[C@@H](CC)O1	1875273880	BGDAJAHUMXWUBA-BZUAXINKSA-N	327.469	1.383	30	50	EDEA	
N#Cc1cc(O)cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c1	225411147	NOFUKQOXGDADOY-UHFFFAOYSA-N	327.340	1.763	30	50	EDEA	
N#Cc1nnc2ccccc2c1N[C@H]1C[C@H](Cn2ccnc2)C[C@@H]1O	1857527559	LWFCHJCJKHVUIA-NUTKFTJISA-N	334.383	1.950	30	50	EDEA	
CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@@H]1C(=O)O	3830207	BWWVAEOLVKTZFQ-IXEHITIDSA-N	325.434	1.406	30	50	EDEA	
CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)Nc2cc(C)n(C)n2)cn1	328616667	BZQLWDJNIJPBQX-DZGCQCFKSA-N	332.408	2.191	30	50	EDEA	
COc1ccc(C(=O)ON2C(=O)CCC2=O)cc1Br	615332	RSXHPVXXWGCYNV-UHFFFAOYSA-N	328.118	1.679	30	50	EDEA	
CC[C@H]1CN(S(C)(=O)=O)CC[C@H]1NCc1cc(C#N)n(C)c1C	252670420	KNLIWRJEKXYETP-XJKSGUPXSA-N	338.477	1.355	30	50	EDEA	
O=C1C[C@H](c2cc(C#CCO)cs2)c2c(nc3ccccn23)CN1	65393969	FXVATYDTDYBULL-CYBMUJFWSA-N	337.404	1.891	30	50	EDEA	
Nc1nccnc1/C(O)=N/C[C@H]1CCc2nc(C(F)(F)F)cn2C1	328630861	QIDUWBGYFGREHW-MRVPVSSYSA-N	340.309	1.841	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/[C@@H]2C[C@@H]2c2ccccc2)CCO1	328629157	ONDINQRRHGMCLV-KFWWJZLASA-N	327.388	1.659	30	50	EDEA	
CC1(C)CN(/C(O)=N/C[C@@H]2CCCS(=O)(=O)C2)CC(C)(C)O1	329485204	QRNFECQYAGZEJX-LBPRGKRZSA-N	332.466	1.615	30	50	EDEA	
N#Cc1ccc(CN2CCCN(C(=O)[C@H]3CCCO3)CC2)cc1F	364471180	FTEPLCNDZCJKBN-QGZVFWFLSA-N	331.391	1.911	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2CC(=O)N(C)[C@H]2c2ccnn2C)N=N1	952883249	YGIPIPPOUBESMS-MLGOLLRUSA-N	342.403	1.164	30	50	EDEA	
OC[C@@H]1CCCN1/N=C/c1ccc(OCCN2CCOCC2)cc1	1875269677	DWJKCJZAXOZZBE-WFVLPUPGSA-N	333.432	1.188	30	50	EDEA	
N#C[C@]1(c2ccccn2)CCCN(C(=O)c2ccn3nncc3c2)C1	1875294135	BITLBONPSCBOBD-GOSISDBHSA-N	332.367	1.822	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2c2cccc(F)c2)cn1	253623480	WBAOMLGJYLZMGL-ZBFHGGJFSA-N	347.371	1.589	30	50	EDEA	
Cc1cn2c(=O)cc(Cn3cc4c(c(C#N)c3=O)CCC4)nc2s1	917569941	BUADCCXQWNEPKK-UHFFFAOYSA-N	338.392	1.635	30	50	EDEA	
COc1nc2ccn(C[C@H](CO)Cc3ccco3)c(=O)c2cc1C#N	67604153	XTLCZGRKCFSQJC-GFCCVEGCSA-N	339.351	1.721	30	50	EDEA	
C[C@@H](/C(O)=N/C1CC1)N(C)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C	328627619	GIQQEURBTUURNR-XEZPLFJOSA-N	337.443	1.772	30	50	EDEA	
COCCN1C[C@]2(CCCN(c3cccc(C#N)n3)C2)CCC1=O	77299933	RRKGINPUWGIXTF-GOSISDBHSA-N	328.416	1.809	30	50	EDEA	
Cc1cc(C)nc(CCNC(=O)c2ccc(C#CC(C)(C)O)o2)n1	216171760	OWZDLUJIFRYFLY-UHFFFAOYSA-N	327.384	1.781	30	50	EDEA	
COc1ccc([C@H]2c3c([nH]c(=S)[nH]c3=O)NC(=O)[C@H]2C#N)cc1	221274764	GTTJVGQTQGSPIB-VHSXEESVSA-N	328.353	1.665	30	50	EDEA	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	239119610	IXORZMNAPKEEDV-IPPPETHZSA-N	346.379	1.027	30	50	EDEA	biogenic
COCCN1C[C@@H](CNC(=O)Nc2ccc(C)c(C#N)c2)CC1=O	96132126	BSKKKGATEVQIQO-CYBMUJFWSA-N	330.388	1.483	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H]2CCCN(c3ccnn3C)C2=O)N=N1	952880679	KNFDEKWZNISOSZ-ZDUSSCGKSA-N	342.403	1.387	30	50	EDEA	
COc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc([N+](=O)[O-])c1O	36073990	JPSJCQBCSUGGGV-WLRTZDKTSA-N	337.317	1.114	30	50	EDEA	
C#CCCC1(CCNC(=O)CNC(=O)c2ccc3c(c2)CCC3)N=N1	2325887299	DQQUSRLUGILDFN-UHFFFAOYSA-N	338.411	1.987	30	50	EDEA	
C#CCCC1(CCC(=O)N2C[C@@H](C(=O)OC)OCC23CCC3)N=N1	2325892930	SYVOAPUXIVOEJI-ZDUSSCGKSA-N	333.388	1.665	30	50	EDEA	
COCCCNC(=O)c1c(O)c2ccccc2n(CCC#N)c1=O	170624754	XZLASZKPVJWGBN-UHFFFAOYSA-N	329.356	1.387	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(C/C(O)=N/Cc2cccs2)CCO1	328631137	KCIXQBYRJFBLEF-ZDUSSCGKSA-N	335.433	1.890	30	50	EDEA	
C=CCC1(C(=O)N2CC[C@H](Nc3ccc4nccn4n3)C2)CCC1	329103458	NQUNKULIGHAUHD-AWEZNQCLSA-N	325.416	2.489	30	50	EDEA	
C#CCNC(=O)c1cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nn1	491442037	ZDMREYQVSZPFHQ-GFCCVEGCSA-N	333.392	1.213	30	50	EDEA	
CCN1C(=O)CC[C@H](CNC(=O)C#CC(C)(C)C)[C@H]1c1cnn(C)c1	952886844	COKBDYOGBDNAIM-KDOFPFPSSA-N	344.459	1.885	30	50	EDEA	
CC(=O)NCc1cc(O[C@@H]2CCN(Cc3ccc(C#N)o3)C2)ccn1	886096749	CQKZEIDOKWXGBL-GOSISDBHSA-N	340.383	1.836	30	50	EDEA	
CCS(=O)(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC	712352772	MWWDOUMFMHWHKU-UHFFFAOYSA-N	341.238	1.756	30	50	EDEA	
CC1(C)CCN(/C(O)=N/CCc2cccc(C#N)c2)CCS1(=O)=O	328588080	RALMCTHBSCNWQT-UHFFFAOYSA-N	349.456	1.914	30	50	EDEA	
Cc1nsc(N2CCN(C(=O)c3ccccc3O)CC2)c1C#N	253425935	WMOBEWURISVLFP-UHFFFAOYSA-N	328.397	1.991	30	50	EDEA	
N#Cc1cccc(CCNC(=O)N2CCC[C@@H](Cn3ccnn3)C2)c1	374275686	YGAZHLJYGGFDLY-QGZVFWFLSA-N	338.415	1.814	30	50	EDEA	
COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(C)(=O)=O	170008301	OKCOMWKEJQMJRO-UHFFFAOYSA-N	340.206	1.176	30	50	EDEA	
C[C@@H](C(=O)NC[C@H]1CCCO1)N1CCC(C#N)(c2ccccn2)CC1	373858341	GJCMEVTUDIBFAQ-JKSUJKDBSA-N	342.443	1.622	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)[C@]2(O)CCSC2)cn1	328627890	GSFSDBODQZIPGT-YDHLFZDLSA-N	342.440	1.157	30	50	EDEA	
CN(C/C(O)=N/[C@@H]1CCN(C2CCCC2)C1)[C@H]1CCS(=O)(=O)C1	329166639	HZSPQECSWQUJKV-HIFRSBDPSA-N	343.493	1.079	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H]2CCCN(c3ccnn3C)C2)N=N1	952879803	BANFRNBESNSGPK-AWEZNQCLSA-N	328.420	1.861	30	50	EDEA	
CCN1C[C@]2(C[C@@H](O)[C@H](NCc3cc(C#N)n(C)c3)C2)[C@@H]1C(C)C	888098011	WYRZAAKGCWOIMZ-YRXWBPOGSA-N	330.476	1.856	30	50	EDEA	
COC[C@@H]1CCCN(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)C1	222074688	OYZIHKZXNWPGMY-SJORKVTESA-N	336.480	1.037	30	50	EDEA	
C[C@@H](C(O)=Nc1ccc(Cl)cn1)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1	329156281	CPUAQNDFZIBZQG-JBLDHEPKSA-N	343.836	1.830	30	50	EDEA	
C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(C(=O)OC)cc1	4949441	RDUOQLBXIKPULI-CQSZACIVSA-N	346.408	1.995	30	50	EDEA	
CO[C@H]1C[C@@H](CO)N(C(=O)c2cc(-c3cccc(C#N)c3)no2)C1	345325987	QZHWWAMHLQASQM-KBPBESRZSA-N	327.340	1.435	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@H]2c2cccnc2)cc1	136032356	GSFJUJYOZTVWKH-GJZGRUSLSA-N	327.365	1.562	30	50	EDEA	
CCn1ncnc1C/N=C(/O)N1CCN(Cc2cnc(C)s2)CC1	330008023	FBHFRAGSGZQPAK-UHFFFAOYSA-N	349.464	1.295	30	50	EDEA	
C=CCN1C[C@@]2(C(=O)O)CN(Cc3cc(CC(C)C)[nH]n3)C[C@H]2C1=O	72409785	LUFSFMGHZYRSLS-YJBOKZPZSA-N	346.431	1.139	30	50	EDEA	
C=CCc1c(C)nc(N)nc1N1CCN(Cc2noc(C)n2)CC1	95377138	PRFIMOVHPUHUIN-UHFFFAOYSA-N	329.408	1.109	30	50	EDEA	
C=CC[C@H](C(=O)N1CCC(NS(N)(=O)=O)CC1)c1ccccc1	629188165	QMFBQAMNPJPHTI-HNNXBMFYSA-N	337.445	1.130	30	50	EDEA	
N#Cc1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1	301370875	STLBZDJWJYIEAN-UHFFFAOYSA-N	337.339	1.824	30	50	EDEA	
COc1ccc(S(=O)(=O)N2CC(Nc3ccc(C#N)cn3)C2)cc1	301819904	ARQMJCQJTONPJK-UHFFFAOYSA-N	344.396	1.447	30	50	EDEA	
C#CC[C@@H](NC(=O)c1nc(C)n(-c2ccc(F)cc2)n1)C(=O)OC	837935038	WWTNORZXBBMAKS-CYBMUJFWSA-N	330.319	1.010	30	50	EDEA	
CN(CC(N)=O)C(=O)c1cccc(NCc2ccc(F)c(C#N)c2)c1	253415839	GEUILYBOCPIUHM-UHFFFAOYSA-N	340.358	1.867	30	50	EDEA	
COc1ccc(CCN/C(N)=N\c2nc(C)cc(C)n2)cc1OC	33405854	RPWKTTFXLBYTHP-UHFFFAOYSA-N	329.404	1.889	30	50	EDEA	
CN1C[C@]2(CCCN(Cc3cc(C#CCO)cs3)CC2)OC1=O	97527259	OESSGWCRYLYZLW-QGZVFWFLSA-N	334.441	1.899	30	50	EDEA	
C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@@H]2C(=O)c2cccc(O)c2[C@H]1O	257355203	PKPHZFVECLENRP-MHVQODQQSA-N	344.363	1.029	30	50	EDEA	
N#Cc1ccccc1CN1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21	299787835	RNIFNGLGUBNPGO-RDGPPVDQSA-N	328.412	1.547	30	50	EDEA	
C=CCN1C[C@H](C(=O)NCc2nc3ccc(OC)cc3[nH]2)CC1=O	670471683	SJCKTWXDQLVCIF-LLVKDONJSA-N	328.372	1.222	30	50	EDEA	
CN1C(=O)C[C@@H](CNC(=O)c2cccc(C#N)c2)[C@@H]1c1cccnc1	886066045	OJSYNYHWASJXFX-WMZOPIPTSA-N	334.379	1.903	30	50	EDEA	
C#CCN1CCC(C(=O)N[C@H]2CCN(CCCOCC)C[C@@H]2C)CC1	195530331	YVUPXLNKIVYOQJ-HKUYNNGSSA-N	349.519	1.585	30	50	EDEA	
C=C(C)CN(CC)C(=O)[C@H]1CCC(=O)N(CCCN2CCCC2=O)C1	14948846	JIYGBTFEFWUURU-INIZCTEOSA-N	349.475	1.662	30	50	EDEA	
Cn1ccc(N2CC[C@H](NC(=O)COc3ccccc3C#N)C2)n1	370922500	KFASIRSWPSDANF-AWEZNQCLSA-N	325.372	1.066	30	50	EDEA	
COCc1cc(C)nc(SCC(=O)NC[C@H]2CCCO2)c1C#N	4418062	UHLIAGTWZMGOMN-CYBMUJFWSA-N	335.429	1.795	30	50	EDEA	
O/C(=N/C[C@H](O)c1ccc(Cl)c(F)c1)[C@@H]1CN2CCCN1CC2	328586883	YXOSJAVUGILIEQ-GJZGRUSLSA-N	341.814	1.859	30	50	EDEA	
Cc1noc([C@H](/N=C(/O)c2cn3cccnc3n2)C2CCOCC2)n1	328613684	TUNCXAIQWYSGFG-CYBMUJFWSA-N	342.359	1.893	30	50	EDEA	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCO	218191634	RXHWZOMKBYNVGZ-UHFFFAOYSA-N	335.816	1.968	30	50	EDEA	
CC/N=C(/NCc1nc(C2CC2)no1)N1CC[C@H]2CCN(C)[C@H]2C1	253430392	YNOOOCFKEZKUKY-OCCSQVGLSA-N	332.452	1.439	30	50	EDEA	
N#Cc1ccccc1C(=O)N1CCC(CO)(CN2CCCC2)CC1	219400585	FYOYTSQSLFBOHS-UHFFFAOYSA-N	327.428	1.869	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1C[C@H](O)C[C@@H]1c1ccc(F)cc1	339782664	PWAMEUNJUOJOQU-IAGOWNOFSA-N	344.390	1.589	30	50	EDEA	
N#C[C@H]1COCCN1C(=O)c1cc(Br)cc([N+](=O)[O-])c1	178230057	YYRPMIFHNGEFOR-NSHDSACASA-N	340.133	1.722	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)N1CC[C@]2(CCCN(CC3CC3)C2=O)C1	92028318	MOZUTWJFJQMOCM-LJQANCHMSA-N	340.427	1.761	30	50	EDEA	
C=CCN1C[C@H](C(=O)Nc2ccccc2CCC(=O)NC)CC1=O	952961195	VVTFPPRVEIVUFH-CQSZACIVSA-N	329.400	1.338	30	50	EDEA	
C=CCN1C[C@@H](C(=O)NCCc2c[nH]c3ccc(OC)cc23)CC1=O	952961055	DQTKMCVPZOPRKY-AWEZNQCLSA-N	341.411	1.870	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)N[C@H]2CCOC[C@@H]2OCC2CC2)c1	1565511742	DCSNYBVAGBVHFW-HOTGVXAUSA-N	336.413	1.421	30	50	EDEA	
C=C(C)CN1CCC(NC(=O)N2CCS(=O)(=O)C[C@H](C)C2)CC1	192178051	GEUZLXGHTQVERY-CQSZACIVSA-N	343.493	1.103	30	50	EDEA	
Cc1c([C@@H]2[C@@H](/C(O)=N/CCc3ccon3)CC(=O)N2C)cnn1C	330307451	SDOHDKGZHFAVRH-WFASDCNBSA-N	331.376	1.435	30	50	EDEA	
N#Cc1cc(F)c(C(=O)N2CCC[C@@H](N3CCNC3=O)C2)c(F)c1	378078425	UVXPXUICBAJYHU-LLVKDONJSA-N	334.326	1.466	30	50	EDEA	
CN(C1(CO)CC1)S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	296286266	ZGVPKHJMVSLIFQ-UHFFFAOYSA-N	334.319	1.722	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1	245226677	IAYDKOSTOQHWAU-WGGGBPLMSA-N	337.335	1.982	30	50	EDEA	
Cn1cnc2nc(N3CCN(c4ccsc4C#N)CC3)nc(O)c21	1875302845	JQQLEBRCKBKGFI-UHFFFAOYSA-N	341.400	1.329	30	50	EDEA	
CS[C@H](C)CNC(=O)[C@@H]1CCC(=O)N1Cc1cccc(C#N)c1	170608447	VAPKEAFLFDREHH-DOMZBBRYSA-N	331.441	1.917	30	50	EDEA	
O=C(O)/C(=C/C(=O)c1ccccc1)N/N=C1/C(=O)Nc2ccccc21	3110517	ADOUUIILDKHJDC-UVTDQMKNSA-N	335.319	1.784	30	50	EDEA	
Cc1ccnc([C@@H]2CCN(CC(=O)N(CCC#N)CCC#N)C2)c1	408523462	KHWDCPPEERBZNZ-MRXNPFEDSA-N	325.416	1.835	30	50	EDEA	
C#CCCC1(CCC(=O)Nc2nc3n(n2)C[C@H](C(=O)OC)CC3)N=N1	2325894701	IYFZMPCPKNFADD-LLVKDONJSA-N	344.375	1.308	30	50	EDEA	
COC1(OC)[C@@H](C=Cc2ccccc2)[C@@](C#N)(C(N)=O)C1(OC)OC	1857795383	JEHHRLUBZJFHPL-HOCLYGCPSA-N	346.383	1.303	30	50	EDEA	
N#Cc1ccc(NCC(=O)N2C[C@H](O)C[C@@H]2c2ccc(F)cc2)nc1	348264633	ODVRPKXRXBBWTN-HZPDHXFCSA-N	340.358	1.839	30	50	EDEA	
N/C(=N/C[C@@H]1CCCN(Cc2ccccc2)C1)NC[C@H]1CCCO1	230076278	QXPNEJCLCHMQFR-ZWKOTPCHSA-N	330.476	1.982	30	50	EDEA	
C=CCS(=O)(=O)NC[C@@H]1CCN(Cc2cccc3nonc23)C1	67588939	ZYKVAHCJDXAZMR-LBPRGKRZSA-N	336.417	1.150	30	50	EDEA	
O/C(=N/CC1(C2CC2)CC1)N[C@@H]1CCCN(c2nccnc2O)C1	328625756	DMDXYMXQXUNRPG-CYBMUJFWSA-N	331.420	1.845	30	50	EDEA	
CC(=O)N1CC2(CCN(c3ncccc3C#N)CC2)C[C@@H]1C(=O)O	91965916	GFYDUGYUECUQRO-CQSZACIVSA-N	328.372	1.245	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(c2cc(Cl)ccc2C#N)C1	886065791	UMYORHQQMOATGI-MRXNPFEDSA-N	331.807	1.914	30	50	EDEA	
CCO[C@H]1C[C@@](O)(CNS(=O)(=O)c2ccc(C#N)cc2)C1(C)C	188483895	BWKLCEABDPMTNU-GOEBONIOSA-N	338.429	1.403	30	50	EDEA	
C#CCCC1(CCNC(=O)c2nc(CN3CCOCC3)cs2)N=N1	2325887466	URPGYRDJCOYJCB-UHFFFAOYSA-N	347.444	1.671	30	50	EDEA	
OCCN(CC#C[C@](O)(c1ccccc1)C1CCCCC1)CCO	1895963	ILNSFASZEQUQQV-FQEVSTJZSA-N	331.456	1.745	30	50	EDEA	
CC1=C[C@]2(C#N)C3(N=C(N)[C@]2(C#N)[C@H](c2ccccc2)N1)OCCO3	4328331	LAOBLBUPVWWWQV-UAGQMJEPSA-N	335.367	1.326	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CCCN(c3ncccn3)C2)cc1	56099898	YMQVMPYVBOTXMA-CQSZACIVSA-N	343.412	1.296	30	50	EDEA	
Cc1cccc(S(=O)(=O)NC[C@H]2CCn3ccnc3C2)c1C#N	328634302	UADFFDCKRYCRLZ-ZDUSSCGKSA-N	330.413	1.604	30	50	EDEA	
CCc1nnc(N2CCO[C@H](c3nncn3C)C2)c(C#N)c1CC	328621273	HROCFDHTJPFNSY-AWEZNQCLSA-N	327.392	1.179	30	50	EDEA	
Cc1noc(CC/N=C(/O)N2CCC[C@H](Cc3noc(C)n3)C2)n1	329167708	IJDNOPDRGSQYRB-GFCCVEGCSA-N	334.380	1.481	30	50	EDEA	
C=CCN1C[C@@]2(C(=O)O)CN(C(=O)c3csc(CC)c3)C[C@H]2C1=O	72419728	DOGCGOIZLYWGQI-SUMWQHHRSA-N	348.424	1.482	30	50	EDEA	
Cc1c(I)cccc1/C(O)=N/[C@H]1CNC(=O)C1	330722770	CSHPTZMUMQMCSH-MRVPVSSYSA-N	344.152	1.793	30	50	EDEA	
CCN(CCC#N)C(=O)CN1CCNC(=O)[C@@H]1c1ccccc1C	363881611	DHGDMGQRMBHMSJ-KRWDZBQOSA-N	328.416	1.230	30	50	EDEA	
Cc1noc([C@H]2CN(CCOc3ccccc3C#N)CCN2C)n1	285093135	YRXLNQGJXULKHZ-OAHLLOKOSA-N	327.388	1.617	30	50	EDEA	
CC1(C#N)CCN(C[C@H](O)C2(S(=O)(=O)NC(C)(C)C)CC2)CC1	1875274969	HPRYRRNOBSCDEV-ZDUSSCGKSA-N	343.493	1.223	30	50	EDEA	
C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc(-n2cnnc2)c1	1875252771	OMQIKWYNYUCWID-CPNJWEJPSA-N	341.396	1.970	30	50	EDEA	
CC(C)(O)c1cn([C@H]2CCCN(c3ccc(C#N)cc3)C2=O)nn1	881338681	JMVQFMQZPKRNFU-AWEZNQCLSA-N	325.372	1.745	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(Cc2ccc(Cl)cc2C#N)C1	888077802	VPHPEIOXUWQGEQ-KRWDZBQOSA-N	345.834	1.910	30	50	EDEA	
CN(C)CCCNC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1	169746466	VWYIKCSVDFBBTJ-UHFFFAOYSA-N	332.253	1.667	30	50	EDEA	in-vitro
N#CCCN(CCC#N)C(=O)CN1CCC[C@H](c2ccccn2)C1	328595908	JWTVLBVPZVAMFS-INIZCTEOSA-N	325.416	1.917	30	50	EDEA	
CC(C)n1cc([C@@]2(O)CCN(C(=O)c3cccc(CC#N)c3)C2)nn1	284457577	ABICJTSKOICQFI-GOSISDBHSA-N	339.399	1.659	30	50	EDEA	
N#Cc1cccnc1N1CCC(NC(=O)c2cccc3ccnn23)CC1	72157390	TUWPEAMSOVQRLT-UHFFFAOYSA-N	346.394	2.000	30	50	EDEA	
CN(CCNc1cc([C@@H]2CCOC2)ncn1)Cc1cc(C#N)n(C)c1	299774533	DVQUEARSBSXSTH-OAHLLOKOSA-N	340.431	1.735	30	50	EDEA	
CC(C)(C)NS(=O)(=O)C1(CNc2cc[nH]c(=N)c2C#N)CCC1	1875359118	VBDSQTNVGINDKB-UHFFFAOYSA-N	337.449	1.418	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCc3cccc(-c4cn(CCO)nn4)c32)o1	1875407962	LBGFXQUPFPYNJJ-UHFFFAOYSA-N	349.350	1.605	30	50	EDEA	
N/C(=N/Cc1ccc(Cl)cn1)N1CCN(c2nccs2)CC1	170591805	LUYZCNRDXSMIFC-UHFFFAOYSA-N	336.852	1.828	30	50	EDEA	
C=CCN1CC(=O)N([C@@H](c2ccccc2OC)c2nccn2C)C1=O	170613720	ZWFYPDUKOKYXMP-INIZCTEOSA-N	340.383	1.968	30	50	EDEA	
COC[C@@H]1CN(c2nc3ccccn3c2C#N)C[C@H]1c1cnn(C)c1	853729694	BGXHTOHUHFEXDN-GJZGRUSLSA-N	336.399	1.806	30	50	EDEA	
C=CCNC(=S)N(Cc1ccccc1F)[C@@H]1CCS(=O)(=O)C1	4810313	XUOKTAMSQIXOHG-CYBMUJFWSA-N	342.461	1.875	30	50	EDEA	
C=CCC1(C(=O)N2CCC[C@@H](S(=O)(=O)N(C)C)C2)CCOCC1	424834656	LDGSQAGPELEUTK-CQSZACIVSA-N	344.477	1.242	30	50	EDEA	
Cc1cc(C)c(C#N)c(NCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)n1	152759781	QVMMGNWZJWIUAH-DARAHFNDSA-N	336.395	1.789	30	50	EDEA	
Cc1nnc(NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)c(C#N)c1C	328628060	GWSVLDQIJHDGFX-ZFWWWQNUSA-N	343.410	1.723	30	50	EDEA	
Cc1ccc(N2CCN(C[C@@H](O)c3ccc(C#N)cc3)CC2=O)o1	364166334	HKYKQXPROIUPOW-MRXNPFEDSA-N	325.368	1.842	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)n1	72411818	UOEZHFLLPXEZMO-GOEBONIOSA-N	327.432	1.346	30	50	EDEA	
CO[C@@H](C(=O)NS(=O)(=O)c1cccc(F)c1C#N)c1ccccc1	159960503	BGXAIYXPVRCEAE-OAHLLOKOSA-N	348.355	1.890	30	50	EDEA	
C=CCNC(=O)CN1CCc2nnc(Cc3ccccc3)n2CC1	252495840	PCSDSRIMRWCYIZ-UHFFFAOYSA-N	325.416	1.029	30	50	EDEA	
C[C@@]12CN(C(=O)Nc3ccc(F)c(C#N)c3)C[C@]1(C)C(=O)NC2=O	952995412	LICBSGZJWHMVAA-IYBDPMFKSA-N	330.319	1.214	30	50	EDEA	
CCC#CCN1C[C@@H](NC(=O)c2c(C)noc2C)C[C@H]1C(=O)NCC	96149945	LNSPPHWRZNNABR-GJZGRUSLSA-N	346.431	1.014	30	50	EDEA	
Cn1c(O)ncc(C(=O)/C=C/c2cnc(-c3ccccc3)nc2)c1=O	761812443	QSVXLRBNRCDMPY-BQYQJAHWSA-N	334.335	1.839	30	50	EDEA	
OCC#Cc1csc(CN2CCN3[C@@H](C4CC4)COC[C@H]3C2)c1	1529180641	MUFCKTXUDSQSPI-SJLPKXTDSA-N	332.469	1.387	30	50	EDEA	
C=CCc1cc(CN2C[C@@H]3C(=O)NC[C@]3(C(=O)O)C2)ccc1OCC	215253430	WXHTVSUBANZJKR-BEFAXECRSA-N	344.411	1.446	30	50	EDEA	
C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(C)cc1	11663112	UKKKZNGTSJQSTN-GOSISDBHSA-N	341.455	1.886	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)cn1	339784143	ATTIZEPUPXKTRF-ZBFHGGJFSA-N	347.371	1.589	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@]2(C(N)=O)CCOc3ccccc32)N=N1	2325894618	CTTKKGXOLQQENZ-GOSISDBHSA-N	340.383	1.622	30	50	EDEA	
C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC[C@@H]1C(=O)O	319041625	UJDOHQWGVJENLT-KOLCDFICSA-N	342.804	1.943	30	50	EDEA	
C=CCn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)cn1	72470406	NLUGLKMHQXKTHG-ZWKOTPCHSA-N	346.475	1.655	30	50	EDEA	
COc1ccc(CN[C@@H]2C[C@@H](Cn3cccn3)C[C@H]2O)cc1C#N	1875399947	MQOFQRMQMQKXJX-DJIMGWMZSA-N	326.400	1.693	30	50	EDEA	
Cc1nc(C(=O)NC[C@@H]2CCO[C@H]2c2ccnn2C)ccc1C#N	276654843	MFJGKVMGXTUBDE-XJKSGUPXSA-N	325.372	1.503	30	50	EDEA	
C=CCN(Cc1cccc(C#N)c1)S(=O)(=O)c1c[nH]c(C(=O)O)c1	761274052	KECYTDNOVSXXSA-UHFFFAOYSA-N	345.380	1.961	30	50	EDEA	
O=C1CCCC2=C1[C@H](c1ccc(F)cc1)c1c([nH]c(=O)[nH]c1=O)N2	4269982	UDMNZPHEFDOJIY-LBPRGKRZSA-N	327.315	1.767	30	50	EDEA	
N#Cc1cccc(NC(=O)N2CC[C@@H](S(=O)(=O)N3CCCC3)C2)c1	134433960	VGBRLZQOYQAJRI-OAHLLOKOSA-N	348.428	1.590	30	50	EDEA	
COc1ccc(CN2CCC[C@@](O)(Cn3ccnn3)C2)cc1C#N	285393802	FKMJEQSTKWLUHC-KRWDZBQOSA-N	327.388	1.185	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(c3ccnc(C)n3)CC2)N=N1	952882627	WEELTIKTPWLCOE-UHFFFAOYSA-N	326.404	1.789	30	50	EDEA	
CC(C)(O)c1cn([C@@H]2CCCC[C@@H]2NC(=O)c2cc(C#N)c[nH]2)nn1	276346535	VLEARBCTFGACPC-GXTWGEPZSA-N	342.403	1.619	30	50	EDEA	
CCn1cc([C@H]2CS(=O)(=O)CCN2CC#Cc2ccccc2)cn1	239539194	AVUFTJIKJFCCIJ-GOSISDBHSA-N	343.452	1.726	30	50	EDEA	
Cc1nsc(N2CCN(C(=O)CC3CCNCC3)CC2)c1C#N	2325795646	RFNZHBUOLTWZSP-UHFFFAOYSA-N	333.461	1.362	30	50	EDEA	
C#CCOc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC#C)n1	4562275	FBYFINMIYWURDH-UHFFFAOYSA-N	325.284	1.547	30	50	EDEA	
Cc1ccccc1-n1nccc1NC(=O)C(=O)N(C)[C@H](C)CC#N	132129262	JGQZMCYNBSTWGR-CYBMUJFWSA-N	325.372	1.880	30	50	EDEA	
N#Cc1cc(F)cc(C(=O)N2CCC3(CC2)[C@@H](OCCN)C[C@H]3O)c1	91807525	VPYJECXAZYWUOD-CVEARBPZSA-N	347.390	1.028	30	50	EDEA	
C[C@@H]1CN(C(=O)c2ccc(C#N)nc2)CC[C@@]1(O)C1CCOCC1	91915143	SXDKAWLBZJLUQV-ACJLOTCBSA-N	329.400	1.593	30	50	EDEA	
Cc1cnn(CC(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)c1	1565527355	IKQIQUHVMMDRSY-IRXDYDNUSA-N	340.383	1.416	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1C[C@H](O)C[C@H]1c1cccc(F)c1	281600086	GFZQOADTYPWPBL-SJORKVTESA-N	344.390	1.589	30	50	EDEA	
C=CCN(c1ccc(C(=O)NC[C@@H]2CCCO2)cc1)S(C)(=O)=O	5067646	BKNASWCLYTXQBS-HNNXBMFYSA-N	338.429	1.547	30	50	EDEA	
CO[C@@H]1C[C@@H](c2nncn2C)N(CCOc2cccc(C#N)c2)C1	344501108	BOCZJKRZUAQZCT-CVEARBPZSA-N	327.388	1.528	30	50	EDEA	
CC(C)c1ccc(C#N)c(N2CC[C@H](O)[C@@]3(CCCNC3=O)C2)n1	2356157740	OUKHDZWLGSXTHB-MAUKXSAKSA-N	328.416	1.544	30	50	EDEA	
Cc1cc(NC(=O)CN2CCO[C@H](c3cccc(C#N)c3)C2)n(C)n1	362470968	QOJARRXKXOTNTO-INIZCTEOSA-N	339.399	1.612	30	50	EDEA	
C[C@H](C(=O)Nc1[nH]cnc1C#N)N(c1ccccc1)S(C)(=O)=O	1182093530	VHLSVTFSUFMOCG-SNVBAGLBSA-N	333.373	1.075	30	50	EDEA	
C=CCS(=O)(=O)NC(=O)c1cc(Br)cnc1C1CC1	1875284492	WYWBKPWEAVHJPL-UHFFFAOYSA-N	345.218	1.967	30	50	EDEA	
C#CC[C@H]1NC(=O)N(C[C@H](O)COc2ccc(C(C)(C)C)cc2)C1=O	225437585	CECSTOWFJBUUTO-GOEBONIOSA-N	344.411	1.668	30	50	EDEA	
CN1CCN(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	169972190	WSCWCKAPDGWCOS-UHFFFAOYSA-N	346.280	1.612	30	50	EDEA	
CC#CC(=O)N1CCNC(=O)[C@@H]1c1ccc(OC(F)(F)F)cc1	801227094	FOOHXWSPXXGLAN-ZDUSSCGKSA-N	326.274	1.608	30	50	EDEA	
CN1C[C@H]2C[C@@H](N(C)S(=O)(=O)c3cccc(C#N)c3)C[C@H]2CC1=O	2356142993	PTRUSMQBBGFFJZ-ZNMIVQPWSA-N	347.440	1.436	30	50	EDEA	
O=c1[nH]cnc2[nH]c(NN=Cc3ccc(Br)cc3)nc12	4947018	MURQUHBOWPKWQS-UHFFFAOYSA-N	333.149	1.855	30	50	EDEA	
C[C@@H]1CN(C(O)=Nc2cnn(-c3ncccn3)c2)C[C@@H](C2CC2)O1	328588161	XCTQHVMNXBUGNH-RISCZKNCSA-N	328.376	1.707	30	50	EDEA	
Cc1nnccc1N=C(O)N1CCN(C)[C@H](c2nc(C3CC3)no2)C1	328944249	APMRODXYGKFQRT-ZDUSSCGKSA-N	343.391	1.580	30	50	EDEA	
CN(C)c1ccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)nc1	332388339	QOQYLDUMCIFSGW-UHFFFAOYSA-N	336.399	1.377	30	50	EDEA	
C=CCN1C[C@@H](C(=O)NCc2nc(C)cc(C(F)(F)F)n2)CC1=O	820474864	PTQDHUQWCSJFEE-JTQLQIEISA-N	342.321	1.455	30	50	EDEA	
Cn1cc(CN2CCC[C@H](CNC(=O)c3ccccn3)C2)cc1C#N	826773264	CJKYNQFSHDTIFU-OAHLLOKOSA-N	337.427	1.934	30	50	EDEA	
C=CC[C@@]1(C(=O)NCC(=O)NC)CCN(C(=O)OC(C)(C)C)C1	1875278246	LBTWHFVYVCJPDY-MRXNPFEDSA-N	325.409	1.052	30	50	EDEA	
C#CC[C@@H]1CCCN(c2nnnn2CCC(=O)N2CCCCC2)C1	952878133	AFXQSWGKOHYYBJ-OAHLLOKOSA-N	330.436	1.315	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1ccnn1C)c1ccc(C#N)cn1	275887279	ZEAYWCWEUSMILD-HOCLYGCPSA-N	328.395	1.736	30	50	EDEA	
COC(=O)c1ccccc1NC(=O)CSc1ncc(C#N)c(N)n1	2874619	REDLAUFMTOUBDC-UHFFFAOYSA-N	343.368	1.448	30	50	EDEA	
CCc1nnc(N2CCN(C)[C@@H](c3nc(C)no3)C2)c(C#N)c1CC	284395118	AQZAIMIHCVOHMN-OAHLLOKOSA-N	341.419	1.658	30	50	EDEA	
Cc1noc(C2CC2)c1N=C(O)N1CCN(c2nc(N)ns2)CC1	329807505	ORZWHDXUPUERKY-UHFFFAOYSA-N	349.420	1.662	30	50	EDEA	
C#CCCOC(=O)N1CC(N2CCN(C(=O)OC(C)(C)C)CC2)C1	952963849	LZFDLQRXVJSQRZ-UHFFFAOYSA-N	337.420	1.383	30	50	EDEA	
CC(C)c1cc(C(=O)N2CCCn3nc(C#N)cc3C2)nc(N)n1	1506405228	IYVWTCBSSNBDNB-UHFFFAOYSA-N	325.376	1.296	30	50	EDEA	
C=CCN1C(=O)/C(=C\c2ccc(Br)o2)C(=O)NC1=S	12343693	YLWARYRGLWHSJG-VURMDHGXSA-N	341.186	1.855	30	50	EDEA	
N#Cc1nccnc1N[C@H]1CCN(S(=O)(=O)c2ccccc2)C1	367929198	VFQLOMHZDCXWHP-LBPRGKRZSA-N	329.385	1.223	30	50	EDEA	
CCc1nn(C)c(Cl)c1-c1c(C#N)c(N)nc2c1C[C@H](N)CC2	71775826	AAUPYQQFCJRYJD-MRVPVSSYSA-N	330.823	1.968	30	50	EDEA	
Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@H](c1ccccn1)[C@H]1C[C@H](O)C1	223345273	XIZYLSACSKWNIA-GHJWDPDVSA-N	338.367	1.192	30	50	EDEA	
Cc1cc(=O)cc(C(=O)NC2CCN(c3ncccc3C#N)CC2)o1	222473774	AHSNVGBTISYXND-UHFFFAOYSA-N	338.367	1.614	30	50	EDEA	
CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)C2	95385423	HXKLIRNQJIGTPO-DLBZAZTESA-N	340.423	1.502	30	50	EDEA	
CC(=O)N1C[C@H](NC(=O)c2ccc(C#N)cn2)CC[C@H]1C(F)(F)F	886048357	ZNIGBCRVBPQSJC-YPMHNXCESA-N	340.305	1.625	30	50	EDEA	
CCN1C[C@@]2(C[C@@H](O)[C@H](NCc3cc(C#N)n(C)c3)C2)[C@@H]1C(C)C	888098008	WYRZAAKGCWOIMZ-AKHDSKFASA-N	330.476	1.856	30	50	EDEA	
C#CCN(C)S(=O)(=O)c1cc(S(C)(=O)=O)sc1Cl	170613233	QPDHREUWQYXCEK-UHFFFAOYSA-N	327.836	1.059	30	50	EDEA	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(OC)c1O	442243	ZZQKNWKQZIVWHA-MHWRWJLKSA-N	336.369	1.722	30	50	EDEA	
O=C(NC[C@@H]1CCCN(Cc2ccc(C#CCO)cc2)C1)C(F)F	67741803	JSPQZKXWSRUHPY-INIZCTEOSA-N	336.382	1.624	30	50	EDEA	
COCCCS(=O)(=O)N1CCN(c2ccc(F)cc2C#N)CC1	154883615	ONXRBPPWMIWMMU-UHFFFAOYSA-N	341.408	1.186	30	50	EDEA	
N#CC1(NC(=O)CN(CC(N)=O)c2ccc(F)cc2)CCCCC1	1875367638	YUMCETMHDMPBBD-UHFFFAOYSA-N	332.379	1.460	30	50	EDEA	
N#Cc1ccccc1C(=O)N[C@H]1CCN(Cc2cccnc2)C[C@@H]1O	1565529156	QJIVZYGGAIAQKJ-ROUUACIJSA-N	336.395	1.318	30	50	EDEA	
C#CCCC1(CCNC(=O)CN2CC(OCc3ccccc3)C2)N=N1	2325900952	ORAPLKCNIPNFIV-UHFFFAOYSA-N	340.427	1.969	30	50	EDEA	
CC(C)c1[nH]nc(C(N)=O)c1NC(=O)c1cc(C#N)cc(N(C)C)c1	457138582	YGSGFUWGAYTOSC-UHFFFAOYSA-N	340.387	1.822	30	50	EDEA	
COc1ccc(CN2C(=S)N[C@@H]3C[S@@+](=O)(O)C[C@H]32)cc1OC	334158492	RFCWMCHVDXUFHQ-GHMZBOCLSA-P	343.450	1.117	30	50	EDEA	
CNC(=O)[C@H]1CN(Cc2cc(F)ccc2C#N)C[C@@H]1c1cnn(C)c1	299739760	ARRPYTQSRVZGQV-SJORKVTESA-N	341.390	1.392	30	50	EDEA	
CCc1ocnc1C(=O)NC1CCN(c2ncccc2C#N)CC1	299776663	KDMGAZYXLMLFQV-UHFFFAOYSA-N	325.372	1.902	30	50	EDEA	
C=CCC(=O)N[C@@H]1CC[C@@H]2CN(C(=O)[C@H]3CN4CCC3CC4)C[C@H]21	1875340400	ZGUKKOVQUXHYCY-WCXIOVBPSA-N	331.460	1.258	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@H]2CCOC[C@@H]2OCc2cscn2)c1	1565508255	NMOSKONMFOXMKY-JSGCOSHPSA-N	332.385	1.447	30	50	EDEA	
C/N=C(/NCC(C1CC1)C1CC1)N1CC[C@H](CN2CCOCC2)C1	86536367	AJIGEFBZQSIIMU-OAHLLOKOSA-N	334.508	1.652	30	50	EDEA	
CNC(=O)CCC(C)(C)NC(=O)c1cccc(C#CC(C)(C)O)c1	1506413473	ITADEEGWIFBGPL-UHFFFAOYSA-N	330.428	1.844	30	50	EDEA	
CC(=O)O/N=C1\CCc2nonc2\C1=N/Nc1cccc([N+](=O)[O-])c1	15636985	OZTPVBWVMDEKDO-SAXGTCMASA-N	344.287	1.659	30	50	EDEA	
C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1C[C@H]2OCCN(C)[C@@H]2C1	121130186	FRPZLVGMSWHNJN-HFBAOOFYSA-N	348.834	1.553	30	50	EDEA	
N#C[C@@H]1COCCN1C(=O)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1	173128170	RYSZDMDWQSQPGW-IAGOWNOFSA-N	341.411	1.219	30	50	EDEA	
O=C(CSc1n[nH]c(N/N=C/c2ccco2)n1)Nc1ccccn1	8436784	IWMPZMHUGJGGRF-LZYBPNLTSA-N	343.372	1.970	30	50	EDEA	
CCOC(=O)N1CCN([C@H]2CCCN(c3cccc(C#N)n3)C2)CC1	72168749	OTQXFONIEXZQJO-INIZCTEOSA-N	343.431	1.696	30	50	EDEA	
COc1nccc(N2CCC[C@H](C(=O)c3nccn3C)C2)c1C#N	77407494	RVZHJMVVQVDSQM-LBPRGKRZSA-N	325.372	1.795	30	50	EDEA	
C[C@@H]1CN(CCOc2ccc(C#N)cc2)C[C@H]1C(=O)N1CCOCC1	286309383	VDYXNGLDFXILEI-CRAIPNDOSA-N	343.427	1.364	30	50	EDEA	
C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@H]2CC[C@@]21C	226499702	DWOFQSKMCNRNAA-UVWXRNBGSA-N	335.429	1.835	30	50	EDEA	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)c1ccc(Cl)cn1	268324456	CVNJRLMWLKBZBN-NSHDSACASA-N	342.790	1.748	30	50	EDEA	
N#C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccs1)C1CC1	161935485	OZKZLZPZDPLVGE-RYUDHWBXSA-N	339.442	1.320	30	50	EDEA	
O=C(C1CCCC1)N1CSC[C@H]1/C(O)=N/Cc1nc(O)n[nH]1	330050032	LGYZIDBLSRSEAL-VIFPVBQESA-N	325.394	1.059	30	50	EDEA	
N#Cc1ccc(N2CCC[C@H]2C(=O)N2CCc3c(O)ncnc3C2)cc1	612319734	MDTPBSPQICGOIB-KRWDZBQOSA-N	349.394	1.608	30	50	EDEA	
CC(=O)NCCc1ccc(C(=O)Cn2ccc(C)c(C#N)c2=O)s1	163835967	HNQPORVRNONSQO-UHFFFAOYSA-N	343.408	1.651	30	50	EDEA	
CC[C@H](C(=O)N1C[C@@H](CO)Cc2cccc(F)c21)n1cnc(C#N)n1	1875270856	QEDVEBDSPCFNTD-SMDDNHRTSA-N	343.362	1.438	30	50	EDEA	
C=CCOc1ccc(C(=O)N2CC[C@@H](C(=O)N(C)C)C2)cc1OC	408521531	XRXVKYUIPGBFPO-CQSZACIVSA-N	332.400	1.810	30	50	EDEA	
CSCC[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)cc1)C(=O)O	2867350	XYXUDSVZZOUTLB-CQSZACIVSA-N	335.425	1.745	30	50	EDEA	
N#CC(CCC(=O)O)(CCC(=O)O)S(=O)(=O)c1ccccc1	3121863	WFGSBNCFCXTORW-UHFFFAOYSA-N	325.342	1.452	30	50	EDEA	
N#Cc1nccnc1N1CCN(C[C@@H]2CCCN3CCCC[C@H]23)CC1	55568678	VFJRTKLUTXFPKM-FUHWJXTLSA-N	340.475	1.735	30	50	EDEA	
COCCN(Cc1cccs1)C(=O)Cc1n[nH]c(/N=C(/C)O)n1	55270881	ZGOCHNQINONSGU-UHFFFAOYSA-N	337.405	1.692	30	50	EDEA	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1	252506396	SDHWESVEBDWBQZ-BMGDILEWSA-N	343.427	1.383	30	50	EDEA	
Cc1cc(C)c(C#N)c(NCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)n1	152759889	QVMMGNWZJWIUAH-SDADXPQNSA-N	336.395	1.789	30	50	EDEA	
N#Cc1cc(N2CCC[C@H](N3CCNC3=O)C2)cc(N)c1[N+](=O)[O-]	367650095	BTCGKWNVTGYICM-NSHDSACASA-N	330.348	1.043	30	50	EDEA	
COc1ccc([C@@H]2C[C@@]3(O)NC(=O)[C@@](C#N)([C@@H]3C)C2(C#N)C#N)cc1	136254540	UOJQEHSZVBJXEH-PQSSYKNCSA-N	336.351	1.181	30	50	EDEA	
C=CCN1CC[C@@H](CNC(=O)Nc2cc(C(=O)NC)ccc2C)C1	299799664	UNDHOSGMYXPBME-AWEZNQCLSA-N	330.432	1.984	30	50	EDEA	
CCOC(=O)c1nc(S(=O)(=O)N(C)[C@H](C)C#N)c2ccccn12	952994933	WZZBLSFXUWQHRL-SNVBAGLBSA-N	336.373	1.044	30	50	EDEA	
Cc1noc(C)c1CC(=O)N1CCCN(c2nccnc2C#N)CC1	1057141777	VCIRCNZZDFNSFG-UHFFFAOYSA-N	340.387	1.235	30	50	EDEA	
CC(=O)N1C[C@H](NCc2cc(C#N)n(C)c2)CC[C@@H]1C(F)(F)F	886052261	MDCKBSPCNBKRKW-TZMCWYRMSA-N	328.338	1.928	30	50	EDEA	
COC(=O)C1CCC2(CC1)NC(=O)N(c1cccc(C#N)c1)C2=O	170613779	JNRNMAKIHIVCKG-UHFFFAOYSA-N	327.340	1.716	30	50	EDEA	
CN(C(=O)CN1CCOC[C@@H]1[C@H]1CCC[C@@H]1O)C1(C#N)CCCCC1	408043512	PNBBPOGONGPIGN-ZACQAIPSSA-N	349.475	1.533	30	50	EDEA	
Cn1cc([C@H]2OCC[C@@H]2CNC(=O)c2ccc(F)c(C#N)c2)cn1	1857532888	QRTZAESSPXWOAB-WBMJQRKESA-N	328.347	1.938	30	50	EDEA	
COc1cccc(C/N=C(/O)N2CCO[C@@H](c3nncn3C)C2)c1	328643871	ZAQHHTMBFLVZLT-CQSZACIVSA-N	331.376	1.311	30	50	EDEA	
CCCc1nc([C@H]2CN(C(=O)c3cc(C#N)cn3C)CCO2)n[nH]1	363120912	WECSYDWYQDFOJM-CYBMUJFWSA-N	328.376	1.181	30	50	EDEA	
C=CCN(C(=O)CCc1c(C)nn(C)c1C)[C@@H]1CCS(=O)(=O)C1	65526985	ODRKGTOPPZRPFW-CQSZACIVSA-N	339.461	1.171	30	50	EDEA	
CN1CCCN(C)C2(CCN(C(=O)c3ccccc3C#N)CC2)C1	218268119	KBSYCXLBWLGZGG-UHFFFAOYSA-N	326.444	1.800	30	50	EDEA	
C/N=C(\NCc1ncnn1C)N[C@@H]1CCCN(C2CCCCC2)C1	86723080	MEFZQJCFPYWLBM-CQSZACIVSA-N	333.484	1.277	30	50	EDEA	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	1579824	PCZJWSPKNYONIM-VIFPVBQESA-N	346.405	1.240	30	50	EDEA	in-vitro
N#Cc1ccc(N2C[C@@H]3CC[C@H](C2)O3)nc1N1C[C@@H]2CC[C@H](C1)O2	333054246	LWTDPXQZNPQGKJ-GEEKYZPCSA-N	326.400	1.688	30	50	EDEA	
COCCn1ccnc1C1CCN(C(=O)c2ccc(C#N)nc2)CC1	91551645	PHOBINXOMLRYJD-UHFFFAOYSA-N	339.399	1.816	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)N=N1	1875381304	QBYQAGJOVQHEIW-MCIONIFRSA-N	342.399	1.408	30	50	EDEA	
C=CC[C@H](CO)NC(=O)CNC(=O)c1cc(-c2ccccc2)on1	170594848	XKDDHGANKBRDBZ-CYBMUJFWSA-N	329.356	1.125	30	50	EDEA	
C=CCn1nc(C(=O)OCC)c2c1CCN(Cc1c[nH]c(C)n1)C2	14732061	GXHFFXUDWIXWGU-UHFFFAOYSA-N	329.404	1.836	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(C/C(O)=N/Cc2ccccc2F)CCO1	328625559	DGIJHLAJCZCOJF-AWEZNQCLSA-N	333.367	1.484	30	50	EDEA	
N#C[C@@H]1CN(C(=O)c2ccccc2Cn2cncn2)CCN1C1CC1	371780295	PNLZYNSPZZHPOL-MRXNPFEDSA-N	336.399	1.139	30	50	EDEA	
CCC#CCN1CCC[C@@H](c2nnc(Cn3ccnc3C)n2C)C1	95374180	UVMWTMLTXYENGY-MRXNPFEDSA-N	326.448	1.961	30	50	EDEA	
N#Cc1ccc(N2CCC(C(=O)N[C@@H]3CO[C@@H](C4CC4)C3)CC2)nc1	1875268721	WJMUZQIUXPDGLT-DLBZAZTESA-N	340.427	1.853	30	50	EDEA	
C[C@H](Cn1ccnc1)C(=O)NS(=O)(=O)Cc1ccc(C#N)cc1	1775998507	XZTAEJDGBPQRPL-GFCCVEGCSA-N	332.385	1.037	30	50	EDEA	
Cc1cc(F)c(S(=O)(=O)N2CCC[C@@H](C#CC(=O)O)C2)cc1F	899926909	PPPRSIRADHRLHE-NSHDSACASA-N	343.351	1.762	30	50	EDEA	
N#Cc1occc1S(=O)(=O)N1CCC[C@H]([C@@]23CC[C@@H]2CCN3)C1	2325778233	KTYSTAUQFCPWHV-DVOMOZLQSA-N	335.429	1.694	30	50	EDEA	
Cn1nccc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)NCc1ccco1	328656701	ZOZLUMQQIJLCFW-JSGCOSHPSA-N	335.383	1.629	30	50	EDEA	
Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@@H]1CCOC[C@H]1OCC1CCC1	219392407	LYTRKJLUQOWWGC-HZPDHXFCSA-N	345.399	1.259	30	50	EDEA	
CCCC[C@H]1C(=O)N(C)CCN1C(=O)c1cc(C#N)c(O)nc1C	77539941	KRJDRBSRUGMMTO-AWEZNQCLSA-N	330.388	1.440	30	50	EDEA	
C=CC[N@@+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	247655548	PCSQOABIHJXZMR-JUHPOPGZSA-O	342.415	1.446	30	50	EDEA	in-vitro
CN(CCNc1cc([C@H]2CCOC2)ncn1)Cc1cc(C#N)n(C)c1	299774532	DVQUEARSBSXSTH-HNNXBMFYSA-N	340.431	1.735	30	50	EDEA	
C#CCN(C)C(=O)[C@H](NC(=O)c1cc(Cl)ccc1Cl)[C@H](C)O	888099846	ZBGWNLVQDGNHCJ-TVQRCGJNSA-N	343.210	1.564	30	50	EDEA	
CC(C)Oc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1	4652701	TZCLAFHHBLUOCC-WIJRQFRKSA-N	335.385	1.870	30	50	EDEA	
N#Cc1ccc(CN2CCC[C@@H]2c2nc(C(=O)NC3CC3)no2)nc1	328598382	MCIVHVJTMRHUPD-CQSZACIVSA-N	338.371	1.566	30	50	EDEA	
COCCn1c(C)cc(C(=O)CSc2ncc(C#N)c(N)n2)c1C	9423068	RKDSRJCWSVNWGN-UHFFFAOYSA-N	345.428	1.970	30	50	EDEA	
CN(CC(=O)NCCC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O	247956458	OKFNFPBWOGREDF-HIFRSBDPSA-N	342.226	1.913	30	50	EDEA	
C=CCN(Cc1ccccc1OC)C(=O)[C@H]1CC(=O)N(CCOC)C1	55327931	SUNNXEOGIROKMU-INIZCTEOSA-N	346.427	1.705	30	50	EDEA	
CCS[C@@H]1CCC[C@@H](N/C(=N\C)NC[C@H]2CN(C)CCN2C)C1	253432265	XNRSHQGLMCWUFD-OWCLPIDISA-N	341.569	1.462	30	50	EDEA	
CC#CC(=O)N1CCN(Cc2ccc(Br)cc2)C(=O)C1	869655703	ZZAZPTPUPKDOQY-UHFFFAOYSA-N	335.201	1.643	30	50	EDEA	
N#CCNC(=O)C1(c2ccc(I)cc2)CC1	225732364	JXJPCXLXLAFONA-UHFFFAOYSA-N	326.137	1.963	30	50	EDEA	
N#CCOc1ccccc1C(=O)N1CCNC(=O)[C@H]1c1ccccc1	195319331	OPSJTDAFBIJHJY-QGZVFWFLSA-N	335.363	1.902	30	50	EDEA	
Cc1cccn2c(=O)c3cc(C#N)c(=N)n(C[C@@H]4CCCO4)c3nc12	100627322	LXPORNOAUAQPHQ-ZDUSSCGKSA-N	335.367	1.488	30	50	EDEA	
CC/N=C(\NC[C@H]1COc2ccccc2O1)NC[C@H]1CCCN(C)C1	252512001	LEPWSQDAICAYSO-CVEARBPZSA-N	346.475	1.723	30	50	EDEA	
N#Cc1ccccc1N1CCN(C(=O)[C@@H]2CCn3cncc3C2)CC1	151943584	GZSITPBMJCWKKS-OAHLLOKOSA-N	335.411	1.666	30	50	EDEA	
Cc1noc([C@H](N/C(O)=N/Cc2ccn(C)c2)C2CCOCC2)n1	328626389	LQXJHCHNBRFCAM-CQSZACIVSA-N	333.392	1.888	30	50	EDEA	
CCn1cnnc1[C@H]1CN(CCOc2cccc(C#N)c2)CCO1	328654088	XDSUTEVOFJLJKQ-MRXNPFEDSA-N	327.388	1.622	30	50	EDEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCN2C(=O)OC[C@@H]2C1	426490018	HTPBSWKSYJOCBI-AWEZNQCLSA-N	340.379	1.856	30	50	EDEA	
COC(=O)CN(CC#N)C(=O)Cc1ccc(C)c(Br)c1	188930884	YKJPRLOHKYNXSU-UHFFFAOYSA-N	339.189	1.825	30	50	EDEA	
CC(C)(C)OC(=O)N1CC(n2nccc2B2OC(C)(C)C(C)(C)O2)C1	206027362	OIETZNNVDLWCNR-UHFFFAOYSA-N	349.240	1.974	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)cn23)n(C)c1=O	4250534	DQMOEJLMTGRJEE-UHFFFAOYSA-N	349.394	1.941	30	50	EDEA	
Cn1c(NC[C@H]2CCO[C@@H]2c2ccccc2)c(C#N)c(=O)n(C)c1=O	328609937	GDSJCCXZZNOZJW-UKRRQHHQSA-N	340.383	1.145	30	50	EDEA	
Cc1ncc(S(=O)(=O)N2CC(O)=N[C@H]3CCCC[C@@H]32)cc1C#N	330196505	QJAGRKSEBLQWIA-KBPBESRZSA-N	334.401	1.534	30	50	EDEA	
COC[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc(C#N)cc1Cl	330526823	WSKMVOFRFBRSRQ-RYUDHWBXSA-N	344.820	1.636	30	50	EDEA	
COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cnn(C)c1	217762498	GHHXCMQFDJPGSM-CYBMUJFWSA-N	340.335	1.958	30	50	EDEA	biogenic
N#CC1(C(=O)N[C@H]2CCCN(c3nccnc3O)C2)CCCCC1	275746042	PYCSUSGCQCXGFE-ZDUSSCGKSA-N	329.404	1.741	30	50	EDEA	
C#CCCC1(CCC(=O)NC2(c3nccc(C(=O)O)n3)CC2)N=N1	2325900870	MKFHFOVUMOKHIE-UHFFFAOYSA-N	327.344	1.636	30	50	EDEA	
Cc1cc(C)n(C[C@H]2CN(CC(=O)N[C@](C)(C#N)C3CC3)CCO2)n1	247161964	MKHSJSPUCPBUHX-SJLPKXTDSA-N	345.447	1.009	30	50	EDEA	
C[C@H](Oc1cccnc1)/C(O)=N/[C@@H]1CCCN(c2nccnc2O)C1	328630151	JBXZMICDDKKATB-QWHCGFSZSA-N	343.387	1.970	30	50	EDEA	
N#Cc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)C(=O)C2)nc1	32593229	YCXGHNXZUXUHRO-UHFFFAOYSA-N	336.351	1.531	30	50	EDEA	
Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@@H](N(C)CCN(C)C)C1	72143366	BBUNPICZHIKIDP-OAHLLOKOSA-N	345.447	1.065	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1	252428494	IAYDKOSTOQHWAU-JWTKMXRGSA-N	337.335	1.982	30	50	EDEA	
Cc1nn(-c2cncc(Cl)n2)c(C)c1CC(=O)N=C1C[C@H](C)ON1	1875363417	ZNQAWMSXOAYNJT-QMMMGPOBSA-N	348.794	1.714	30	50	EDEA	
Cn1ccc(N2CCC[C@@H](O/N=C(/N)Cc3ccc(F)cc3)C2=O)n1	170642649	BUSZCTULICDLBH-CQSZACIVSA-N	345.378	1.586	30	50	EDEA	
CN(C[C@]1(O)CCN(Cc2ccccc2)C1)C(=O)c1c[nH]c(C#N)c1	187222140	KIWJOZRHGUQQBQ-LJQANCHMSA-N	338.411	1.595	30	50	EDEA	
COc1cc(C(=O)O/N=C(\N)c2ccccn2)cc(OC)c1OC	13635734	MOEHHYQWUYAEPD-UHFFFAOYSA-N	331.328	1.585	30	50	EDEA	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)cc1OC	19923055	AGOLNRFYXBZKGM-MRXNPFEDSA-N	348.399	1.550	30	50	EDEA	
CCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@H](O)[C@H]1O	248259052	LWZFANDGMFTDAV-ONIAQPFYSA-N	346.464	1.932	30	50	EDEA	endogenous,in-man
O=C(O)COc1ccccc1/C=N/N1CCN(c2ccccn2)CC1	100448660	SMWFOTFVJKUOBP-DEDYPNTBSA-N	340.383	1.701	30	50	EDEA	
Cc1noc(C(C)(C)/N=C(/O)Nc2ccc(C(F)(F)F)nn2)n1	328945860	AZUWOCOYRHCJHO-UHFFFAOYSA-N	330.270	2.448	30	50	EDEA	
CO[C@@H]1C[C@@H](c2nc[nH]n2)N(/C(O)=N/[C@@H]2CCO[C@H](C3CC3)C2)C1	329198864	USZZRPNKPVBPLY-MQYQWHSLSA-N	335.408	1.438	30	50	EDEA	
OC1=NC[C@H]2CN(/C(O)=N/CCc3cc(F)c(F)c(F)c3)CCN12	329504019	LAZTWVVHBUXJGA-JTQLQIEISA-N	342.321	1.474	30	50	EDEA	
Cc1c([C@H]2OCC[C@@H]2NS(=O)(=O)c2cccc(C#N)c2)cnn1C	332052519	XRRACFGVKOMQED-JKSUJKDBSA-N	346.412	1.409	30	50	EDEA	
COc1ccc(C2=NN(/C(N)=N/CCCN(C)C)CC2)cc1OC	96027849	KUJFCMVIKDBFRH-UHFFFAOYSA-N	333.436	1.380	30	50	EDEA	
CCN(C)[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1	170616437	PTRHDDBKYRSXEL-GFCCVEGCSA-N	327.837	1.926	30	50	EDEA	
C[C@H](C(=O)N1CCCC1)N1CCN(Cc2cc(F)ccc2C#N)CC1	162012007	UVHIUSNRRUCAAG-OAHLLOKOSA-N	344.434	1.826	30	50	EDEA	
CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC#N)cc2)C1	58044852	NVCFDXPYMCHNTN-CQSZACIVSA-N	335.429	1.753	30	50	EDEA	
N#Cc1ccc(N2C[C@H](C3CC3)[C@@H](NC(=O)C3CCOCC3)C2)nc1	92066738	TZJZPKSXPZGTHD-SJORKVTESA-N	340.427	1.711	30	50	EDEA	
CN1CC(=O)OB(c2cc(C(F)(F)F)ccc2Cl)OC(=O)C1	257354910	FKDBNMRMKOOXQF-UHFFFAOYSA-N	335.474	1.086	30	50	EDEA	
COc1ccc(C2=NO[C@H]3[C@H]2/C(=N/NC(C)=S)[C@H]2OC[C@H]3O2)cc1	824659951	WKUKFHWOJANEEF-KJXOZRHRSA-N	347.396	1.462	30	50	EDEA	
N#Cc1ccccc1-c1ccc(C(=O)N2C[C@H](CO)[C@@H](CO)C2)cc1	1565508478	JHYSTDWDNPNDIZ-QZTJIDSGSA-N	336.391	1.898	30	50	EDEA	
C/N=C(/NCc1ncnn1C)N[C@@H](C)c1cccc(-n2cccn2)c1	86784414	IXGPIGHJPNPHBJ-ZDUSSCGKSA-N	338.419	1.427	30	50	EDEA	
C=CCn1c(C)nnc1S(=O)(=O)Cc1ncc(C)c(OC)c1C	225685615	OEWJTRIKRKLFEJ-UHFFFAOYSA-N	336.417	1.767	30	50	EDEA	
C=CCn1ncc(CN2CCCN(C(=O)c3cnccn3)CC2)c1C	1800409685	JNDZSYNBKUXBKZ-UHFFFAOYSA-N	340.431	1.516	30	50	EDEA	
N#CC1CN(C(=O)[C@@H]2CCc3sc(N4CCOCC4)nc3C2)C1	1772818564	UXGOVXONAXYPAL-GFCCVEGCSA-N	332.429	1.067	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCc3c(C(=O)OC)nn(C)c3C2)N=N1	2325892977	YCHXCFJVDPSFNX-UHFFFAOYSA-N	343.387	1.447	30	50	EDEA	
Cc1ccc(CN2C[C@@H](C(=O)NC3(C#N)CCOCC3)CC2=O)cc1	115467666	JQPUPUFWFJYSAG-INIZCTEOSA-N	341.411	1.533	30	50	EDEA	
CC(C)c1nnsc1Cn1ccc2nc(O)c(C#N)cc2c1=O	67756388	TUBFNOLDOUTJDY-UHFFFAOYSA-N	327.369	1.997	30	50	EDEA	
Cc1nnc([C@@H]2COCCN2C(O)=Nc2cnc3c(c2)CCC3)o1	328633989	SZNLUAICKUILNS-AWEZNQCLSA-N	329.360	1.881	30	50	EDEA	
Cc1nc2cncc(N3CCN(/C(O)=N/[C@@H]4C=CCCC4)CC3)n2n1	328646509	SPMCHENCIQSQJV-CQSZACIVSA-N	341.419	1.577	30	50	EDEA	
N#Cc1cc(F)c(S(=O)(=O)N2[C@H]3CC[C@H]2[C@@H](C(=O)O)C3)c(F)c1	263509290	WXWQKQWJQWCSSC-AUTRQRHGSA-N	342.323	1.463	30	50	EDEA	
Cc1nnnn1Cc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1	97784910	JGPFIEWVZNFOBR-UHFFFAOYSA-N	332.367	1.832	30	50	EDEA	
C=C(C)C[C@@H](NS(=O)(=O)c1ccc(C)c(N(C)C)c1)C(=O)O	630437956	JYYUDBUUWZUKQA-CYBMUJFWSA-N	326.418	1.759	30	50	EDEA	
O=C(NCC#C[C@@H]1CCCCO1)c1ccc2c(c1)C(=O)NCCO2	891109406	IVVPZVXZMRSHQN-AWEZNQCLSA-N	328.368	1.111	30	50	EDEA	
CC1(C)OB(c2ccc(NCCN3CCOCC3)cc2)OC1(C)C	169808890	WAWQFKQZBCDUKE-UHFFFAOYSA-N	332.253	1.730	30	50	EDEA	
O=c1[nH]c2ccccc2cc1/C=N/NS(=O)(=O)c1ccccc1	2520108	XERWNOZIQLKLIR-GZTJUZNOSA-N	327.365	1.841	30	50	EDEA	
N#Cc1ccc(O[C@H]2CCN(C(=O)N[C@@H]3CC34CCOCC4)C2)nc1	333164791	IBEDEJMRPUWURE-LSDHHAIUSA-N	342.399	1.685	30	50	EDEA	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCCC#N)ccc1O	4156445	BYMFOTNMBZPKGM-OAHLLOKOSA-N	345.355	1.876	30	50	EDEA	
Cn1ncc2cc(C#N)c(N3CCC(N=c4cc[nH]cc4)CC3)nc21	2325798771	ZFONBGVUTOBBAZ-UHFFFAOYSA-N	333.399	1.738	30	50	EDEA	
Cc1ccc(S(=O)(=O)/N=C(\O)N[C@@H](CC(C)C)C(=O)O)cc1	71767336	PRQSZOZCDQPXGO-LBPRGKRZSA-N	328.390	1.687	30	50	EDEA	
Cc1noc(CCN2CC(=O)C(c3nc4ccccc4s3)=C2N)n1	218482085	LVBNAJUUTLCIEE-UHFFFAOYSA-N	341.396	1.742	30	50	EDEA	
CC(=O)NC(C)(C)/C(N)=N/OCC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2	242273665	YEWBFEYJTMTEMU-VZZFWQQMSA-N	338.452	1.131	30	50	EDEA	
C=CCN1C[C@@H]2CN(c3cc(CC)nc(N(C)C)n3)C[C@]2(C(=O)O)C1	91519071	CFQUUBACPCQKJB-FZKQIMNGSA-N	345.447	1.114	30	50	EDEA	
O=C[C@]12O[C@@H]3CC[C@H]4[C@H]5[C@H]([C@H]1[C@H]34)[C@@H]1[C@@H]2[C@@H]2CC[C@@H]3O[C@@]5(C=O)[C@H]1[C@H]32	254498515	CEPZFXRNVYYPKD-XEEIFUEBSA-N	326.392	1.463	30	50	EDEA	
C=CCN(CC(=O)NCc1ccccc1F)[C@@H]1CCS(=O)(=O)C1	65430974	WJNDFVLGFKEFFC-CQSZACIVSA-N	340.420	1.117	30	50	EDEA	
Cc1c([C@H]2[C@H](NCc3cc(C#N)cs3)CC(=O)N2C)cnn1C	328634870	UJISMGQUZZENJJ-ZBFHGGJFSA-N	329.429	1.723	30	50	EDEA	
Cc1nc(C)c(C#N)c(S[C@@H]2CCCN(c3cnn(C)c3)C2=O)n1	150861825	QOOLXZJRADVIJI-CQSZACIVSA-N	342.428	1.986	30	50	EDEA	
Cc1c(CN2CCN(CC(=O)N3CCCCC3)CC2)cc(C#N)n1C	72433223	LPZQKURCQBRNBE-UHFFFAOYSA-N	343.475	1.335	30	50	EDEA	
CCN(CCC#N)C(=O)CN1C[C@H](OC)C[C@H]1c1nc(C)c(C)[nH]1	888102965	WZYFVBFLXSQZPW-CABCVRRESA-N	333.436	1.551	30	50	EDEA	
COC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1	454512	VLJFBSPBFPCUPC-GZTJUZNOSA-N	348.380	1.551	30	50	EDEA	
CCc1nnc(N2CC[C@@H](CN3CCOCC3)C2)c(C#N)c1CC	301611387	DPSRQWVZRBGFQQ-AWEZNQCLSA-N	329.448	1.632	30	50	EDEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1O	100052925	KHTBMMZXYROMDM-GMSXBSOFSA-N	326.352	1.932	30	50	EDEA	
C=CCN1N=C(C)Cn2c1nc1c2c(=O)n(CCC(C)C)c(=O)n1C	10333941	KVJYYLHYXZEEQT-UHFFFAOYSA-N	344.419	1.325	30	50	EDEA	
CCN(CC)CCN/C(O)=N/S(=O)(=O)c1ccccc1Cl	22016127	WQYWFPIXTQDKHF-UHFFFAOYSA-N	333.841	1.874	30	50	EDEA	
N#Cc1ccc(NCC(=O)N2C[C@H](O)C[C@H]2c2cccc(F)c2)nc1	348242733	KXZFZLDIIXUQFS-CVEARBPZSA-N	340.358	1.839	30	50	EDEA	
Cc1noc([C@@H]2CCCN(C[C@@H](O)COc3ccc(C#N)cc3)C2)n1	229390842	HGACTLXXQHSRKL-HZPDHXFCSA-N	342.399	1.869	30	50	EDEA	
Cc1nc2cncc(N3CCN(/C(O)=N/Cc4ccoc4)CC3)n2n1	328620874	AEDRUXWIISPWBE-UHFFFAOYSA-N	341.375	1.262	30	50	EDEA	
Cc1cc(C#N)ccc1C(=O)N[C@@H]1CCN(C2CCOCC2)C1=O	127352635	USCPAIWTIKDTBF-MRXNPFEDSA-N	327.384	1.376	30	50	EDEA	
COc1cc(CN2C[C@@H](OC)C[C@H]2C(=O)N2CCCC2)ccc1C#N	284633099	SYJQUQKKVNIYBS-IRXDYDNUSA-N	343.427	1.779	30	50	EDEA	
Cc1cc(C#N)ccc1S(=O)(=O)N[C@H]1CCO[C@@H]1c1ccnn1C	285192181	VLQWBIKNEDVBPR-BBRMVZONSA-N	346.412	1.409	30	50	EDEA	
COc1ccc(OC)c2c1CN(C(=O)c1cc(C#N)c[nH]1)C[C@H]2O	175133101	JJWWRBKWYOXPJM-CYBMUJFWSA-N	327.340	1.593	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc([N+](=O)[O-])o1)[C@@H]1C[C@@H]31	245226987	VKYNYPBNPCWUIW-FMTAVQCISA-N	327.296	1.575	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccncc3)CC2)o1	952966517	KCWQGRLABNDGQU-UHFFFAOYSA-N	339.395	1.759	30	50	EDEA	
CO[C@@H]1CCCCN(CC(=O)N2CCc3c(C#N)cccc32)C1=O	886078489	WIPZDPDGWGJRRX-MRXNPFEDSA-N	327.384	1.475	30	50	EDEA	
N#Cc1cn(CC(=O)N2CCCCC2)nc1I	408523709	UXEOTXYVASLHMW-UHFFFAOYSA-N	344.156	1.372	30	50	EDEA	
C=C(C)CNC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(OC)c1	12000831	MWZXFDYVPNVEPA-MRXNPFEDSA-N	331.416	1.078	30	50	EDEA	
CCC/C(NCC(=O)O)=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	13459143	DDVNUZYAYWZURF-SRXBQZRASA-N	325.361	1.072	30	50	EDEA	biogenic
COCCN(CCC#N)S(=O)(=O)N1CCc2cc(F)ccc2C1	225710780	DIBWACXJJJVKCB-UHFFFAOYSA-N	341.408	1.291	30	50	EDEA	
Cn1nccc1CN1C[C@@H](F)C[C@H]1CN/C(O)=N/Cc1ccoc1	328656219	ZDLZAWYFCHKTPN-ZFWWWQNUSA-N	335.383	1.629	30	50	EDEA	
COC(=O)c1ccccc1NC(=O)CO/N=C1\CCCc2nonc21	1431296	YPJMIMCMPNKZPN-LDADJPATSA-N	344.327	1.552	30	50	EDEA	
O=C1Nc2ccccc2[C@@]1(O)C/C(=N/O)c1ccc2c(c1)OCCO2	8553856	IFFKGGLFZHXPPC-HJHGFDQJSA-N	340.335	1.866	30	50	EDEA	
COCCN1CC(=O)C(c2nc(-c3ccc(OC)cc3)cs2)=C1N	9531820	ARQSVQCZOORDGQ-UHFFFAOYSA-N	345.424	1.977	30	50	EDEA	
C=C(C)CN1CCC(NC(=O)N2CCC(Cn3ccnn3)CC2)CC1	120338229	BTBVBCWQNLKCNS-UHFFFAOYSA-N	346.479	1.740	30	50	EDEA	
C=CCn1c(SCC(=O)N2CCCC2)nnc1C1CCNCC1	426730310	FDLJETUBJMMUOD-UHFFFAOYSA-N	335.477	1.646	30	50	EDEA	
O=C(O)C#C[C@@H]1CCCN(S(=O)(=O)c2cc(F)cc(Cl)c2)C1	899926202	KUHAGYVTTKYUJH-JTQLQIEISA-N	345.779	1.968	30	50	EDEA	
C#CCn1ccc(CN(CC)S(=O)(=O)c2cccc(C#N)c2)n1	278817441	SVOTYDNJKBGJSE-UHFFFAOYSA-N	328.397	1.599	30	50	EDEA	
CN1CCC[C@@H](C(=O)N2CCCN(c3cccc(C#N)n3)CC2)C1	1772816278	LWNXFGLCEDPCOK-OAHLLOKOSA-N	327.432	1.334	30	50	EDEA	
COc1cc(C(=O)O/N=C(\N)c2ccncc2)cc(OC)c1OC	4318712	HLHWFRAOSSKVMM-UHFFFAOYSA-N	331.328	1.585	30	50	EDEA	
COc1ccc(C#N)cc1CN1CCN(C)[C@@H](c2nc(C)no2)C1	332380845	YSBWZNUMZCDISJ-OAHLLOKOSA-N	327.388	1.747	30	50	EDEA	
CCOC(=O)C1=C(N)Oc2ccccc2[C@H]1[C@@H](C#N)C(=O)OCC	75891	WTICPMGJMIXVNO-YPMHNXCESA-N	330.340	1.599	30	50	EDEA	
CN1CC[C@@H](CN/C(O)=N/Cc2cnn(C)c2)[C@@H]1c1cccnc1	328627562	MXCMUBHUQFRXHA-HOTGVXAUSA-N	328.420	1.512	30	50	EDEA	
Cc1c(C(=O)N2CCC(N3CCC(O)CC3)CC2)cnc(O)c1C#N	72158149	MCBJRDJZNMWQMD-UHFFFAOYSA-N	344.415	1.029	30	50	EDEA	
Cc1cc(S(=O)(=O)NCCNc2nccnc2C#N)c(C)s1	240321581	FANAMWKUNJPCOW-UHFFFAOYSA-N	337.430	1.417	30	50	EDEA	
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2ccc(CO)o2)cc1	222749597	NNPBWUDBAUKHSI-HZPDHXFCSA-N	342.351	1.610	30	50	EDEA	
CO[C@H]1CCN([C@H]2CCC[C@H]2NS(=O)(=O)c2ccccc2C#N)C1	886079691	UJDIRDZTJOWTAP-XHSDSOJGSA-N	349.456	1.478	30	50	EDEA	
CC(=O)NCc1cc(O[C@H]2CCN(Cc3ccc(C#N)o3)C2)ccn1	886096750	CQKZEIDOKWXGBL-SFHVURJKSA-N	340.383	1.836	30	50	EDEA	
COCC1(C(=O)N2CCCN(c3cccc(C#N)n3)CC2)CCC1	1772812514	KUPFZJWRHXMCBP-UHFFFAOYSA-N	328.416	1.809	30	50	EDEA	
N/C(=N/CCNC(=O)c1ccc(Br)cc1)NC1CC1	261699489	CKCSEPYQECOWRY-UHFFFAOYSA-N	325.210	1.246	30	50	EDEA	
C=C(C)COc1c(CN2C[C@H](O)C[C@H]2C(=O)OC)cccc1OC	55254875	FDJFFEQUGOQIQW-CABCVRRESA-N	335.400	1.758	30	50	EDEA	
N#Cc1ccc(CN2CCC3(CCC(=O)N(CC(N)=O)C3)CC2)cc1	91829380	QXSZRMLJBDELDZ-UHFFFAOYSA-N	340.427	1.248	30	50	EDEA	
C#CCN(C)C/C=C/C(=O)N1CCN(C(=O)NC2CCCCC2)CC1	1875387511	LNDIGPNPCSANBY-JXMROGBWSA-N	346.475	1.294	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC(CN3CCN(C)CC3)CC2)N=N1	952880672	IAJKRLJMGJQSMZ-UHFFFAOYSA-N	345.491	1.828	30	50	EDEA	
CC1(C)OB(c2ccc(N3CCS(=O)(=O)CC3)cc2)OC1(C)C	202073734	WSMZNMYABMSABJ-UHFFFAOYSA-N	337.250	1.221	30	50	EDEA	
COC(=O)c1ccc2nc(C/N=C(/O)[C@H](C)n3cncn3)[nH]c2c1	328591772	HMXVOIFDNRODFL-VIFPVBQESA-N	328.332	1.659	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCn3ccnc3C2)c(F)c1	328616997	CGGRWTLBQBNSDD-GFCCVEGCSA-N	334.376	1.435	30	50	EDEA	
N#Cc1cc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)ccn1	339971246	MRCRQXAMUGDLFA-UHFFFAOYSA-N	339.374	1.853	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccnc(OCCN(C)C)c2)N=N1	2325890952	HGVVQCAYFAYWPW-UHFFFAOYSA-N	329.404	1.717	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n(-c4ccccc4)c(C)c(C)n23)n(C)c1=O	4250730	OCYLVSMHJQJDTG-UHFFFAOYSA-N	349.394	1.941	30	50	EDEA	
COC[C@@](C)(C#N)NC(=O)[C@H]1CCCN(C(=O)c2ccc(C)cc2)C1	137145441	LQDQBZBXKMJKAM-QFBILLFUSA-N	343.427	1.892	30	50	EDEA	
CN1C(=O)CCc2cc(C(=O)[C@@H](C#N)C(=O)Nc3ccccn3)ccc21	137220521	MRBCTBPVYDNWPN-CQSZACIVSA-N	348.362	1.952	30	50	EDEA	
CCn1cc(Cl)c(C(=O)N2CCN(c3ncccc3C#N)CC2)n1	215584916	RBTNLILBYSWQMC-UHFFFAOYSA-N	344.806	1.785	30	50	EDEA	
Cn1ccnc1[C@H](/N=C(/O)N1[C@H]2CC[C@H]1[C@H](CO)C2)C1CCOCC1	329683287	XRSPTQGKFHXJNE-YHUYYLMFSA-N	348.447	1.647	30	50	EDEA	
CC(C)n1cc([C@]2(O)CCN(C(=O)c3ccc(C#N)cc3)C2)nn1	284796170	LXJLJFQHGXYISR-KRWDZBQOSA-N	325.372	1.464	30	50	EDEA	
N#Cc1cccc(NC(=O)C(=O)N2CCC3(C2)Oc2ccccc2O3)c1	377354113	HSHNLFLHYHHMED-UHFFFAOYSA-N	349.346	1.897	30	50	EDEA	
CCN1CC2(CCN(Cc3ccc(C#CCO)cc3)CC2)OC1=O	72426918	VIXJGKBGQBIAFY-UHFFFAOYSA-N	328.412	1.837	30	50	EDEA	
CC1=NO[C@@](C)(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)C1	82145581	DYUSXEPBCTYALI-QGZVFWFLSA-N	326.356	1.288	30	50	EDEA	
CSCC(=O)N[C@H]1CN(c2nc(C)ccc2C#N)C[C@@H]1C1CC1	91951866	BFXUESVWLMGUDK-CABCVRRESA-N	330.457	1.956	30	50	EDEA	
CC1=NO[C@@](C)(C(=O)NC2CCN(c3ncccc3C#N)CC2)C1	534589122	JPZUMXWQBRMDES-QGZVFWFLSA-N	327.388	1.593	30	50	EDEA	
C#CCOc1cc(F)ccc1NC(=O)N1CCC[C@@H](CO)[C@H]1CO	1775991429	DNIHQDNCIZXEOE-SWLSCSKDSA-N	336.363	1.435	30	50	EDEA	
C=CCN1CC[C@H](N(C)C(=O)Nc2ccnn2C[C@@H]2CCOC2)C1=O	408515843	WGXMAQHSPLMVHK-KBPBESRZSA-N	347.419	1.170	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1CCOc2c1ccc(F)c2F	408521251	NNQSBXWFWRTSQW-UHFFFAOYSA-N	334.326	1.820	30	50	EDEA	
Cc1nc2cncc(N3CCN(C(O)=Nc4ccsc4)CC3)n2n1	328645598	SDQKTTFNNSTFDH-UHFFFAOYSA-N	343.416	1.862	30	50	EDEA	
CCCCN1C(=O)c2ccc(C(=O)N3CCOC[C@@H]3C#N)cc2C1=O	266064406	GZLPNFSSSLVUMR-ZDUSSCGKSA-N	341.367	1.447	30	50	EDEA	
CN1CC[C@H](O)[C@H](C(=O)N2CCC(C#N)(c3ccccc3)CC2)C1	2100480958	YKLJZHLREUEDKH-SJORKVTESA-N	327.428	1.383	30	50	EDEA	
CS(=O)(=O)C1(C(=O)N[C@@H](C#N)c2ccccc2Cl)CCC1	332488516	RXUHRKCHEGQHDN-LBPRGKRZSA-N	326.805	1.988	30	50	EDEA	
CN1CCO[C@@H](C(=O)NCC2CCN(c3ccccc3C#N)CC2)C1	371058351	CAMYXSUTYGOUAF-GOSISDBHSA-N	342.443	1.221	30	50	EDEA	
N#C[C@@H]1CN(C(=O)C2CCN(CC(F)(F)F)CC2)CCN1C1CC1	371620301	AQYUONSEGAULEC-CQSZACIVSA-N	344.381	1.459	30	50	EDEA	
Cc1oc(C#N)cc1C(=O)N(C)[C@@H]1CCN(C2CCN(C)CC2)C1	373899694	LINIMHWHKVOBJJ-OAHLLOKOSA-N	330.432	1.700	30	50	EDEA	
C=CCN1CC2(CCC1=O)CCN(CC(=O)NC[C@H]1CCCO1)CC2	91320250	RGBOOXGLOCLLAS-MRXNPFEDSA-N	349.475	1.172	30	50	EDEA	
C[C@H]1CN(Cc2ccccc2)CC2(CCN(C(=O)[C@@H]3CO3)CC2)O1	1875373246	WRUPAOUXDKJIOC-RDJZCZTQSA-N	330.428	1.667	30	50	EDEA	
C=C[C@](C)(CCOC)C(=O)N[C@H]1CCCN(c2nc(C)cc(O)n2)C1	952994188	NHQIKVKPUVQEAH-KBXCAEBGSA-N	348.447	1.804	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N(CCC(=O)O)C2CC2)cc1Cl	168597402	NDDZHFCCHMYIQP-UHFFFAOYSA-N	328.777	1.839	30	50	EDEA	
CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1	13983495	FECGNJPYVFEKOD-VMPITWQZSA-N	349.412	1.305	30	50	EDEA	investigational
CCOc1ccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1	4419872	HGHCZAAUZKUWFF-UWONZBIMSA-N	335.385	1.872	30	50	EDEA	
C[C@H]1CCS(=O)(=O)CCN1/C(O)=N/CCc1cccc(C#N)c1	328588118	UWXJAGMMCXXZDH-ZDUSSCGKSA-N	335.429	1.524	30	50	EDEA	
C#CCCC1(CCC(=O)NS(=O)(=O)c2ccc3nn[nH]c3c2)N=N1	2325900959	OYOYGRPRHPMCFR-UHFFFAOYSA-N	346.372	1.119	30	50	EDEA	
C[C@@H]1CN(Cc2nc3ccccc3c(=O)n2CC#N)CC[S@](=O)C1	253428720	BEEXFYOPWVUNKX-OZAJXLCCSA-N	344.440	1.120	30	50	EDEA	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@@H]1C[C@H]1c1cccnc1	328587934	KZKUJLHLFNUHFB-CWRNSKLLSA-N	348.410	1.584	30	50	EDEA	
Cc1nnnn1-c1cccc(NS(=O)(=O)CCC(C)(C)C#N)c1	328589981	RFCIQLLDWVOGPE-UHFFFAOYSA-N	334.405	1.652	30	50	EDEA	
CN(Cc1n[nH]c2c1CCC2)C(=O)c1ccc(C#CC(C)(C)O)o1	223644303	JUUGFNXXNYIPPS-UHFFFAOYSA-N	327.384	1.886	30	50	EDEA	
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc3c(c1)OCO3)[C@H]1C=C[C@H]2C12CC2	245226801	LNLGGIIVDJYHSJ-AKYCBAQCSA-N	336.347	1.946	30	50	EDEA	
COc1ccc(C#N)cc1CN1CCC([C@@H](O)C(=O)NC2CC2)CC1	299748347	HAXQZBHWKIGKPI-GOSISDBHSA-N	343.427	1.418	30	50	EDEA	
C=CCNC(=O)N[C@@H]1CC(C)(C)Cc2nc(N3CCOCC3)ncc21	11812779	FCRNWWGBFBKJCD-OAHLLOKOSA-N	345.447	1.812	30	50	EDEA	
C=CC(=O)N(CC)CC(=O)N1CC[C@H](N(C)c2cccc(C#N)c2)C1	912255742	OLJVAZWKZVUAOX-KRWDZBQOSA-N	340.427	1.630	30	50	EDEA	
C#CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1OC	5014124	NICTWBMLDNINBN-MRXNPFEDSA-N	344.367	1.898	30	50	EDEA	
C#CCCC1(CCC(=O)N(CC2CC2)C[C@@H]2CN(C)CCO2)N=N1	2325886151	ZMRNIHMBHHMLMO-INIZCTEOSA-N	332.448	1.911	30	50	EDEA	
CO[C@@H]1C[C@H](c2nc(C)no2)N(C/C(O)=N/[C@@](C)(C#N)C2CC2)C1	328622531	ILJBDRXWKRTWSG-IOASZLSFSA-N	333.392	1.789	30	50	EDEA	
C[C@]1(NCC(=O)O)CCN(C/C(O)=N/CCOc2ccccc2)C1	328603310	FNZGZWSVJVWHKI-KRWDZBQOSA-N	335.404	1.161	30	50	EDEA	
N#C[C@@H]1COCCN1C(=O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1	173128163	RYSZDMDWQSQPGW-DLBZAZTESA-N	341.411	1.219	30	50	EDEA	
CN1CCN(Cc2ccc(F)cc2B2OC(C)(C)C(C)(C)O2)CC1	242750364	ZNTPVAUCWUBHCC-UHFFFAOYSA-N	334.244	1.872	30	50	EDEA	
COc1ccc(CN[C@@H]2C[C@H](Cn3cccn3)C[C@H]2O)cc1C#N	1875399948	MQOFQRMQMQKXJX-USXIJHARSA-N	326.400	1.693	30	50	EDEA	
N#Cc1ccc(CN2C[C@@H](O)[C@H](CC(N)=O)C2)c(C(F)(F)F)c1	1875399554	CREWIIWHSKCLEX-DGCLKSJQSA-N	327.306	1.245	30	50	EDEA	
O=C(NCc1ccc(O)nn1)C(F)(F)C(F)(F)OC(F)(F)F	1775998755	IEZWNCKETNNGMC-UHFFFAOYSA-N	337.151	1.563	30	50	EDEA	
N#C[C@H](OCCS(=O)(=O)N1CCC[C@@H](c2cc[nH]n2)C1)C1CC1	1775989074	BXLQESFAAKSRMA-HIFRSBDPSA-N	338.433	1.238	30	50	EDEA	
CC(=O)Nc1ccc(C(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)cc1	225682379	QHILROJKJPEZRK-UHFFFAOYSA-N	336.351	1.403	30	50	EDEA	
CCN(CCN1CCOCC1)C(=O)c1cccc(C#CC(C)(C)O)c1	1506399753	QHFKDNXKKJXBRE-UHFFFAOYSA-N	344.455	1.603	30	50	EDEA	
C#CCCC1(CCC(=O)N2C[C@@H](CC(=O)OC)OCC2(C)C)N=N1	2325892860	LDLVXLUJZDAJSH-CYBMUJFWSA-N	335.404	1.911	30	50	EDEA	
C=CCn1c(N)cc(=O)nc1SCC(=O)N[C@H](C)c1ccccc1	202455	KNMLUPLOYQSWKO-GFCCVEGCSA-N	344.440	1.981	30	50	EDEA	
N#Cc1cccc(CNC(=O)COc2c(CO)cc(F)cc2CO)c1	358267496	UWFPCXYPJOMIBP-UHFFFAOYSA-N	344.342	1.377	30	50	EDEA	
Cc1ccc([C@@H]2CCCN2S(=O)(=O)N2CCO[C@@H](C#N)C2)o1	229822912	ASTQCHRCJSUBTC-STQMWFEESA-N	325.390	1.194	30	50	EDEA	
C[C@@H]1CN(/C(O)=N/CCc2cnc(C3CC3)nc2)C[C@]2(CCOC2)O1	328588512	HILMPUFBGDLISM-ACJLOTCBSA-N	346.431	1.690	30	50	EDEA	
CN(Cc1nccc(N)n1)[C@@H]1CCCN(c2cnc(C#N)cn2)CC1	328646605	STCCPDGDYZGZSO-CQSZACIVSA-N	338.419	1.211	30	50	EDEA	
CN1C(=O)CC[C@@H](NCc2cc(C#N)n(C)c2)[C@@H]1c1ccnn1C	284537103	MWWMAFPRXZDNDR-RHSMWYFYSA-N	326.404	1.082	30	50	EDEA	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)c1ccc(Cl)cn1	268324454	CVNJRLMWLKBZBN-LLVKDONJSA-N	342.790	1.748	30	50	EDEA	
C=C[C@](C)(CCOC)C(=O)N[C@H]1CCN(c2nc(C)cc(O)n2)C1	952882245	JQIGPHOBICOISA-SUMWQHHRSA-N	334.420	1.414	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NCCCF)c(NCc2cc[nH]n2)c1	1775985718	BVODHARHTLNZPX-UHFFFAOYSA-N	337.380	1.531	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@]23CCOC3)cc1Cl	408475479	FFNALEUFDWIEGR-RISCZKNCSA-N	340.788	1.443	30	50	EDEA	
COc1cc([C@H]2[C@]3(C#N)C(O)=NC(=O)[C@]23C#N)cc(OC)c1OC	206326962	GUKCWXGGDQYJEQ-BZWBGLRVSA-N	327.296	1.326	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cnc3c(c2)NC(=O)CN3C)N=N1	2325887293	CWQXMKZGNGTVHY-UHFFFAOYSA-N	326.360	1.165	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2cn(C[C@H]3CCOC3)nn2)N=N1	2325900344	UVTABDXZIUGTDL-CYBMUJFWSA-N	330.392	1.287	30	50	EDEA	
CN(CC(=O)NCCC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O	247956461	OKFNFPBWOGREDF-UKRRQHHQSA-N	342.226	1.913	30	50	EDEA	
COC(C)(C)C/N=C(/O)N1CC[C@H](Oc2cccnc2N(C)C)C1	328630186	POBKUUMDJJPGJE-ZDUSSCGKSA-N	336.436	1.940	30	50	EDEA	
C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCCC[C@H]1Cn1cncn1	257365041	VLOOCPQQXTYKEI-HOTGVXAUSA-N	344.463	1.864	30	50	EDEA	
O=C(C/N=C(/O)CCc1ccc2c(c1)OCCO2)N1CCOCC1	329305895	XRYKHZLEHRHBJF-UHFFFAOYSA-N	334.372	1.206	30	50	EDEA	
CN(C)C(=O)COC[C@H]1CN(c2ccc(C#N)cn2)CC(C)(C)O1	284869229	FVWPVXVSEMORRH-CQSZACIVSA-N	332.404	1.042	30	50	EDEA	
C=CCN1CC[C@]2(CCC1=O)CN(CCCSC)CCN2C	216718909	QLVYQVMXBWMIKE-QGZVFWFLSA-N	325.522	1.924	30	50	EDEA	
Cn1nccc1[C@@H](O)c1cc2n(n1)CCCN(c1cccc(C#N)n1)C2	217998035	QEXZIENBJONFEY-SFHVURJKSA-N	349.398	1.375	30	50	EDEA	
C=CCc1cc(C(=O)NCCc2nc(O)cc(O)n2)ccc1OC	218173508	BEKQRESGRVUALV-UHFFFAOYSA-N	329.356	1.597	30	50	EDEA	
N#Cc1ccc(N2CCC(C(=O)N[C@H]3CO[C@H](C4CC4)C3)CC2)nc1	1875268724	WJMUZQIUXPDGLT-SJORKVTESA-N	340.427	1.853	30	50	EDEA	
CC[C@H](C(=O)N1C[C@H](CO)Cc2cccc(F)c21)n1cnc(C#N)n1	1875270853	QEDVEBDSPCFNTD-BXUZGUMPSA-N	343.362	1.438	30	50	EDEA	
CC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4ccc(C#N)nc4)[C@@H]2CC(=O)N13	1857731286	OBROBIWAJDKYIZ-DAYGRLMNSA-N	340.383	1.151	30	50	EDEA	
CC(=O)N[C@H]1CC[C@@H](C(F)(F)F)N(C(=O)c2cc(C#N)cn2C)C1	330550221	BWUICGWSCLSGEF-AAEUAGOBSA-N	342.321	1.568	30	50	EDEA	
CCN(C)C(=O)[C@H](C)/N=C(/O)N[C@@H]1CCCN(c2ccc(C)nn2)C1	330996560	CVSQSVPDRYSGOK-UONOGXRCSA-N	348.451	1.124	30	50	EDEA	
N#Cc1ccc(N2C[C@@H]3COCC[C@]3(C(N)=O)C2)cc1C(F)(F)F	952851314	XNWVTYCZTHPVEP-ABAIWWIYSA-N	339.317	1.905	30	50	EDEA	
N#Cc1ccccc1C(=O)N[C@H]1CCN(Cc2ccccn2)C[C@@H]1O	1565530497	VHDXQXAHGPAXPH-ROUUACIJSA-N	336.395	1.318	30	50	EDEA	
C#CC[C@@]1(C(=O)NN2CCCCC2=O)CCCN1C(=O)OC(C)(C)C	225473717	SZDAOWKKGDRHTP-SFHVURJKSA-N	349.431	1.823	30	50	EDEA	
C=C[C@@H]1OCCC[C@H]1NS(=O)(=O)c1ccc(OC)c(C(=O)O)c1	414334263	NIDBHXAKKIOZAJ-OLZOCXBDSA-N	341.385	1.405	30	50	EDEA	
C[C@H]1CN(Cc2cc(O)n3ncc(C#N)c3n2)CC2(CCOCC2)O1	1460051825	RFBFWDUCSHASIK-LBPRGKRZSA-N	343.387	1.076	30	50	EDEA	
CCOC[C@@H](O)COc1ccc(NC(=O)CC[S+](C)C)cc1	3935481	DYZJXZOQQRXDLE-CQSZACIVSA-O	328.454	1.669	30	50	EDEA	world
COc1ccccc1N1CCN(/C(N)=N/c2nc(C)cc(C)n2)CC1	54201843	VJZDBNOUMAPMJU-UHFFFAOYSA-N	340.431	1.870	30	50	EDEA	
COC(=O)[C@@H](C#N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-]	170003797	QIFZPWZGJUNIHY-LBPRGKRZSA-N	346.148	1.674	30	50	EDEA	
CC(C)(C)C(=O)N1CCN(/C(O)=N/CCC2CCOCC2)CC1	329715227	URXRFAIAOJNSGC-UHFFFAOYSA-N	325.453	1.907	30	50	EDEA	
C=CCN1CCc2c(c(C(=O)NCCOC)nn2CCC(C)C)C1	14743536	WOZFBXPEFRVKMO-UHFFFAOYSA-N	334.464	1.850	30	50	EDEA	
CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NC[C@H](C)C#N	176595256	CAJYVYLZOXCFMW-QLJPJBMISA-N	330.363	1.630	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H](C)S(=O)(=O)C2CCOCC2)N=N1	1875368734	MNPJABVRPZCGEL-GFCCVEGCSA-N	341.433	1.051	30	50	EDEA	
CN(CCC#N)S(=O)(=O)N1CCCC[C@@H]1Cc1ccc(O)cc1	1413471893	VNVBUDCQCZZDCW-OAHLLOKOSA-N	337.445	1.879	30	50	EDEA	
COC(=O)c1ccccc1CSc1nc(=O)n2ncc(C#N)c2[nH]1	2325863285	CPMHECJIFHIOOL-UHFFFAOYSA-N	341.352	1.368	30	50	EDEA	
N#Cc1ccccc1CN1CCN(Cc2ncccc2C(=O)O)CC1	65386058	SADFNDMMEWTOJT-UHFFFAOYSA-N	336.395	1.969	30	50	EDEA	
CO[C@@H]1Cc2ccccc2N(S(=O)(=O)c2cncc(C#N)c2)C1	290046946	DBFSKCHSIDPSBF-CQSZACIVSA-N	329.381	1.720	30	50	EDEA	
COc1nccc(N[C@H]2C[C@H](c3nnc(CN(C)C)n3C)C2)c1C#N	244633396	GCFCABLKXWVVBE-HAQNSBGRSA-N	341.419	1.510	30	50	EDEA	
CC(C)[C@@H]1OCCC[C@@H]1Nc1cc(N2CCO[C@H](C#N)C2)ncn1	275482001	AAADBSMMOGYDOK-KEYYUXOJSA-N	331.420	1.821	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@]2(O)CCN(Cc3ccccc3)C2)N=N1	2325891161	UTFKIRTXZSWCQL-SFHVURJKSA-N	340.427	1.705	30	50	EDEA	
C#C[C@H](C)NC(=O)c1cn(C[C@@H]2CCCN2C(=O)OC(C)(C)C)nn1	408519679	PVOKAIZJLGAHIF-STQMWFEESA-N	347.419	1.429	30	50	EDEA	
CN(C)c1cc(C(=O)N[C@@H]2CCCN(O)C2=O)c2ccccc2n1	408517414	HQPKYYOPYZIQCF-CQSZACIVSA-N	328.372	1.411	30	50	EDEA	
C=CCN(C(=O)CCN1CCCCCCC1)[C@H]1CCS(=O)(=O)C1	55369502	JKQGKFBQBOPHMB-INIZCTEOSA-N	342.505	1.844	30	50	EDEA	
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1	24611683	JGAMUQOILDEKSI-UHFFFAOYSA-N	336.457	1.839	30	50	EDEA	
N#Cc1cnc(N2CCN(CCOCc3ccccc3)CC2)nc1N	65393836	WFMMJYCRRYQYAG-UHFFFAOYSA-N	338.415	1.269	30	50	EDEA	
OC[C@H](CN1CCOCC1)/N=C(/O)CCc1ccc2[nH]ccc2c1	328590006	UYBMQOUUVNZVPK-INIZCTEOSA-N	331.416	1.750	30	50	EDEA	
Cc1noc([C@@H](N/C(O)=N/CCOC(C)C)C2CCOCC2)n1	328625480	KUNGORPQMLEBCU-ZDUSSCGKSA-N	326.397	1.774	30	50	EDEA	
COc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2cnn(C)c2)cc1C#N	275509444	KFGQZZUKHIEHMG-QAPCUYQASA-N	339.399	1.410	30	50	EDEA	
OCC#Cc1csc(CN2C[C@H](Cc3ccncc3)[C@@H](O)C2)c1	1615954912	MRYISBHRLBLEHO-WMZOPIPTSA-N	328.437	1.522	30	50	EDEA	
Cc1ccc(CN2C[C@@H]3COC[C@H](C2)N(c2nccnc2C#N)C3)o1	1772712231	KINXUERXDYAEQZ-GJZGRUSLSA-N	339.399	1.587	30	50	EDEA	
C=CCn1c(-c2ncc3ccccn23)nnc1N1C[C@@H]2OCO[C@@H]2C1	1875280659	JIKRHMVGULUOLK-OKILXGFUSA-N	338.371	1.340	30	50	EDEA	
C=CCNC(=S)NNc1nc2sc3c(c2c(=O)[nH]1)CCCC3	2694940	BKHVTJYQJDAFQX-UHFFFAOYSA-N	335.458	1.840	30	50	EDEA	
COC(=O)c1cn([C@H]2CCCN(c3nc(C)cc(C)c3C#N)C2)nn1	253430050	WFCLDNVGYHADJV-ZDUSSCGKSA-N	340.387	1.790	30	50	EDEA	
C=CCn1c(CN)nnc1SCc1ccc(S(C)(=O)=O)cc1	426465271	PPIGTDFELVLQDS-UHFFFAOYSA-N	338.458	1.619	30	50	EDEA	
CN(C)C[C@]1(CO)CCCN(C(=O)NCc2ccc(C#N)cc2)C1	534577632	VEWUCVPILXHHSO-GOSISDBHSA-N	330.432	1.404	30	50	EDEA	
COC1=C[C@@]23CCN(C)[C@@H](Cc4ccc(OC)c(O)c42)C3=CC1=O	19913251	GVTRUVGBZQJVTF-ORAYPTAESA-N	327.380	1.938	30	50	EDEA	biogenic,in-vitro
N#Cc1ccc(F)c(C(=O)N[C@@H]2C[C@@H](Cn3ccnc3)C[C@H]2O)c1	1875402457	HJIPBCZCLDIKFC-DAXOMENPSA-N	328.347	1.463	30	50	EDEA	
CCc1nnc(/N=C(\O)CN2CCN(C(=O)c3ccco3)CC2)s1	20653948	YNKGDUIUIPOYGL-UHFFFAOYSA-N	349.416	1.740	30	50	EDEA	
CCn1nc(C(=O)N2CC(/N=C(/O)C3CC3)C2)c(=O)c2ccccc21	330331111	XIGVQFFVOFTJSY-UHFFFAOYSA-N	340.383	1.607	30	50	EDEA	
CCOC(=O)CC(=O)CSc1nc(N)nc(SC)c1C#N	3087918	LBKUEWJAXBFDHW-UHFFFAOYSA-N	326.403	1.267	30	50	EDEA	
Cc1nc(C(=O)N[C@H]2CCN(c3ncccc3F)C2)ccc1C#N	176045756	HFHVAEJTKRUHKB-ZDUSSCGKSA-N	325.347	1.805	30	50	EDEA	
C[C@@]1(C(=O)NCC2CCN(Cc3c[nH]c(C#N)c3)CC2)CCCO1	826756128	YLUCKFYHSISTIP-SFHVURJKSA-N	330.432	1.784	30	50	EDEA	
C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1CCCN1CCOCC1	170596434	JQFDQCHTIPBPEU-SFHVURJKSA-N	342.487	1.787	30	50	EDEA	
C=CCn1c(S(=O)(=O)CC[C@@H]2C[C@@H](C)C[C@@H](C)C2)n[nH]c1=O	252539680	OIGXFMTUVNBMGY-ITGUQSILSA-N	327.450	1.994	30	50	EDEA	
C#CCN(C)C/C=C/C(=O)N1CCOC[C@@H]1c1cc(F)cc(F)c1	1875387602	PIVHQODAFDDAGL-LAQIPUCWSA-N	334.366	1.986	30	50	EDEA	
N#Cc1ccc(N2CCC[C@H](NC(=O)[C@H]3C[C@@](F)(CO)C3)C2)c(F)c1	2325805413	GYXYYCFQQHMQHY-DEYYWGMASA-N	349.381	1.893	30	50	EDEA	
N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC=O)CC1	225803906	ONKWBKDRUJYVTP-LBPRGKRZSA-N	326.183	1.823	30	50	EDEA	
CCNC(=O)[C@H]1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)C1	1506414184	DCZGZALMWQUQGR-INIZCTEOSA-N	328.412	1.407	30	50	EDEA	
Cc1ccn(CCCOc2ccc(S(C)(=O)=O)cc2)c(=O)c1C#N	122029376	CMAFNMUCPZTZSW-UHFFFAOYSA-N	346.408	1.901	30	50	EDEA	
CC(=O)NC1CC([C@@H]2CCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	2325849228	JAOBREVLNHNPOE-WWDZGPRUSA-N	325.412	1.864	30	50	EDEA	
CS(=O)(=O)Nc1ccc(-c2noc(-c3cc(C#N)c[nH]3)n2)cc1	253419283	LTHBNHJUGWUHTR-UHFFFAOYSA-N	329.341	1.975	30	50	EDEA	
N#CCSCC(=O)N1CC(=O)Nc2ccc(Br)cc21	241515502	OFVUWJXXOBWZAZ-UHFFFAOYSA-N	340.202	1.991	30	50	EDEA	
C=CC[C@@]1(CO)CCCN(Cc2ccc(S(=O)(=O)NC)cc2)C1	92081423	CQKQSXWEQFQASU-QGZVFWFLSA-N	338.473	1.745	30	50	EDEA	
C[C@H](C(=O)NC1CCCC1)N1CCN(c2ccc(C#N)nc2)CC1	267418007	TVNSHFMZNIKSAK-CQSZACIVSA-N	327.432	1.523	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1	252428554	LXYMPVBGLASBCK-KHYZFIBTSA-N	337.335	1.982	30	50	EDEA	
Cc1nc(C(=O)NCc2ccncc2O[C@H]2CCNC2)ccc1C#N	685941076	QAVSNELJPICIAE-HNNXBMFYSA-N	337.383	1.327	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N[C@H]2CCCNC2)cc1C(F)(F)F	193350772	UBFUNARABRQRPD-JTQLQIEISA-N	333.335	1.607	30	50	EDEA	
Cn1ccnc1[C@@H]1[C@@H](CNC(=O)C#CC2CC2)CCC(=O)N1C1CC1	856438083	HIGBNCRBMLRRFH-KDOFPFPSSA-N	340.427	1.392	30	50	EDEA	
CCc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccccc32)cc1	753945	AIVQYSNQBRHPAG-UHFFFAOYSA-N	329.381	1.884	30	50	EDEA	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C=C[C@@H]4C[C@H](O)[C@@H]2[C@@H]43)cc1	102318666	AQQNTIQCLJWVOB-GTIZCOQYSA-N	332.425	1.832	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)c(O)c2)cc1F	436800008	RZYLLTFJZQUKKR-UHFFFAOYSA-N	336.300	1.902	30	50	EDEA	
CN1CCN(CC2(C)CCN(C(=O)C#Cc3ccccc3)CC2)CC1	371869196	DWGOAJWFZJWMHR-UHFFFAOYSA-N	339.483	1.914	30	50	EDEA	
C=CCSc1nc(O)c2c(n1)NC(=O)C[C@H]2c1cnn(C)c1C	820497026	XUPNWQCOQOQNAT-VIFPVBQESA-N	331.401	1.976	30	50	EDEA	
CN1CCC[C@@H](CNCc2cc(C#N)n(C)c2)[C@@H]1c1cncn1C	886041305	JTKUCTKIFUJLFP-MAUKXSAKSA-N	326.448	1.803	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@@H]1c1cccc(F)c1	19787827	MIACFBIYADCWIC-MRXNPFEDSA-N	347.390	1.015	30	50	EDEA	
N#CCC(=O)Nc1cnc(N2CCOCC2)c(Br)c1	252483327	DZBLNOIZQKXZIX-UHFFFAOYSA-N	325.166	1.533	30	50	EDEA	
Cn1ccc([C@H](/N=C(/O)Cn2cnnn2)c2ccc(Cl)cc2)n1	328587454	VDOAXOFEDVLORV-CQSZACIVSA-N	331.767	1.806	30	50	EDEA	
Cc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2cc(C#N)c[nH]2)cs1	328657008	ZXCAFVDVOBLZJP-JSGCOSHPSA-N	347.419	1.994	30	50	EDEA	
Cn1ccnc1CN1C[C@H]2COC[C@@H]1CN(c1cccc(C#N)n1)C2	1772812373	GZNOZUJICWVFCP-ZBFHGGJFSA-N	338.415	1.024	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)N[C@H](c1nccn1C)C1CCOCC1	375269558	ZVROPYHBANXMAE-HNNXBMFYSA-N	327.388	1.528	30	50	EDEA	
CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cccc(C#CC(C)(C)O)c1)C2	1704330036	ULWAYSYIDAYEGI-WMZOPIPTSA-N	342.439	1.212	30	50	EDEA	
CC1=C[C@]2(C#N)C3(N=C(N)[C@@]2(C#N)[C@@H](c2ccccc2)N1)OCCO3	7991589	LAOBLBUPVWWWQV-DJIMGWMZSA-N	335.367	1.326	30	50	EDEA	
C[C@@H]1[C@H](N2CCOCC2)CCN1CC(=O)NC1(C#N)CCCCC1	377710246	WLPDQLIWFBUHSK-HZPDHXFCSA-N	334.464	1.124	30	50	EDEA	
CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1C(=O)COc1ccccc1C#N	287008647	TZSRMKRPPLWBRU-JFIYKMOQSA-N	344.411	1.980	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCC[C@@H](c3nccn3CC(N)=O)C2)cc1	95527972	PPHLKVGNZGKGJU-OAHLLOKOSA-N	337.383	1.260	30	50	EDEA	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	250523555	NDGRDJMFIIIHCF-MKJJWTIZSA-N	328.459	1.292	30	50	EDEA	
CCc1ccccc1NC(=O)NCCn1cc(C#N)c(O)nc1=O	877871952	YQSOWCCQMGVMCK-UHFFFAOYSA-N	327.344	1.205	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(C(=O)COc2ccccc2C#N)CCO1	328630280	PSQPRLGYJSDCQN-HNNXBMFYSA-N	341.371	1.149	30	50	EDEA	
C#CC[C@H](NC(=O)c1nc(C)n(-c2ccc(F)cc2)n1)C(=O)OC	837935041	WWTNORZXBBMAKS-ZDUSSCGKSA-N	330.319	1.010	30	50	EDEA	
CO[C@H](CN(C)Cc1cc(O)n2ncc(C#N)c2n1)C1CCCC1	2325804038	QYWFLTFPIUTKIG-OAHLLOKOSA-N	329.404	1.944	30	50	EDEA	
C[C@H]1CN(c2cc(C#N)c([N+](=O)[O-])c(N3CCO[C@@H](C)C3)c2)CCO1	229721947	LMHGKOUKZUBFEL-STQMWFEESA-N	346.387	1.917	30	50	EDEA	
CNC(=O)[C@H]1CN(Cc2cc(C#N)ccc2F)C[C@@H]1c1cnn(C)c1	286831163	SQZXIOYZGMVKOO-CVEARBPZSA-N	341.390	1.392	30	50	EDEA	
CN1CCC[C@]2(C(=O)O)CCN(C(=O)c3cccc(C#N)c3)C[C@@H]12	1704331886	NNHKXJHBLZKFRR-QAPCUYQASA-N	327.384	1.569	30	50	EDEA	
CCn1cnnc1[C@H]1CN(CCOc2ccccc2C#N)CCO1	328625491	DEWPLILMZPSFNR-MRXNPFEDSA-N	327.388	1.622	30	50	EDEA	
CCN(CC)/C(=N\C(O)=N\S(=O)(=O)c1ccc(C)cc1)NO	18089383	KGENJWSSPWCMSL-UHFFFAOYSA-N	328.394	1.274	30	50	EDEA	
C#CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCC	2983546	GQSDXQLYZXJSLU-UHFFFAOYSA-N	330.365	1.012	30	50	EDEA	
CC1(C)OB(c2ccc(C(=O)CN3CCOCC3)cc2)OC1(C)C	170006449	FCJBFRFWVNDUQF-UHFFFAOYSA-N	331.221	1.501	30	50	EDEA	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1c[nH]c(=O)cn1	20999464	OSBYFOVHYFKYTB-UHFFFAOYSA-N	337.339	1.648	30	50	EDEA	
CN(C)c1ncccc1O[C@@H]1CCN(/C(O)=N/C[C@H]2CCOC2)C1	328617000	CGKQEHBBCRIPTK-ZIAGYGMSSA-N	334.420	1.551	30	50	EDEA	
CCc1cc(N2CCC[C@@H](NC(=O)c3cc(C#N)cn3C)C2)ncn1	177357079	LPDATRDWHMMMQR-OAHLLOKOSA-N	338.415	1.648	30	50	EDEA	
CC(C)=N/N=C(\c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2	96544386	NIKTVJBEPBFYRV-KNTRCKAVSA-N	342.403	1.585	30	50	EDEA	
C[C@@H]1CN(c2ncc(Br)cc2C#N)CC[S@@](=O)C1	295093670	SMIKUOGWXXWOSY-DYBLOJMWSA-N	328.235	1.921	30	50	EDEA	
CN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc(C#N)cc1)C2	91893774	QIJCWZAUOMNOTD-DOTOQJQBSA-N	340.427	1.183	30	50	EDEA	
CCOc1ccc([C@@H]2[C@]3(C#N)C(N)=N[C@]4(OC[C@@H](C)O4)[C@]23C#N)cc1	247976946	VNKUUOCXADILGN-APNNBJDVSA-N	338.367	1.662	30	50	EDEA	
N#CCc1cccc(C(=O)N2C[C@@H](C(N)=O)[C@H](C(F)(F)F)C2)c1	299742422	HWDQEPCOCCFZTD-VXGBXAGGSA-N	325.290	1.488	30	50	EDEA	
Cc1cc(=N[C@H]2CCCN(c3nccn(C)c3=O)C2)c(C#N)c(C)[nH]1	328636916	VUGJUCZISCDEFP-AWEZNQCLSA-N	338.415	1.167	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(/C(O)=N/Cc2cccc(C#N)c2)CCO1	328618955	FHLHHHNAFGUQNV-HNNXBMFYSA-N	340.387	1.657	30	50	EDEA	
C=C(C)CN1CCC(NC(=O)N2C[C@H](C)O[C@@]3(CCOC3)C2)CC1	241693906	QIRZUBKDSLBPIY-YJBOKZPZSA-N	337.464	1.616	30	50	EDEA	
C=CCn1ncc(CN2CCC[C@H](CNC(=O)C(F)F)C2)c1C	67841720	QCJFHASKRGHGKT-CYBMUJFWSA-N	326.391	1.971	30	50	EDEA	
C[C@H](Oc1ccccc1C#N)C(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1	252506836	WEMJRADBZVCGOL-USXIJHARSA-N	343.427	1.383	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1CCC[C@@H](c2ccccn2)C1	328595909	JWTVLBVPZVAMFS-MRXNPFEDSA-N	325.416	1.917	30	50	EDEA	
COC[C@@H]1CN(S(=O)(=O)c2ccc(C#N)c(C)c2)CC(C)(C)O1	284366994	CRZJLVBGQQKOFD-AWEZNQCLSA-N	338.429	1.681	30	50	EDEA	
N#Cc1cc(F)ccc1S(=O)(=O)N1CCN(C2CC2)[C@@H](C#N)C1	363978376	YKXQBTSHZLRTRH-AWEZNQCLSA-N	334.376	1.058	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CCN(c3ncccc3F)C2)o1	368624834	PCEWSVAWUMQETD-SNVBAGLBSA-N	336.348	1.243	30	50	EDEA	
Cn1cc(CN2CCn3nc(CNc4ncccn4)cc3C2)cc1C#N	426647917	MPZHDGPWGRMOTF-UHFFFAOYSA-N	348.414	1.511	30	50	EDEA	
COCCn1ccnc1[C@H]1CCCN(C(=O)c2ccc(C#N)nc2)C1	95502988	XBRAHPNYCBCIPD-HNNXBMFYSA-N	339.399	1.816	30	50	EDEA	
CN1CCN(CC[C@H]2CCCCN2C(=O)c2ccc(C#N)nc2)CC1	243901842	BEQSFGURVJGKFF-GOSISDBHSA-N	341.459	1.585	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1C[C@@H](O)C[C@@H]1c1cccc(F)c1	282151061	VZOSDAPJEPWTDJ-DZGCQCFKSA-N	347.371	1.589	30	50	EDEA	
CCc1nn(C)cc1C(=O)N1CC[C@@H](Oc2ccc(C#N)cn2)C1	368326962	DZJBOBYFYIQPMD-CYBMUJFWSA-N	325.372	1.543	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCn3ncc(CN(C)C)c3C2)N=N1	2325886281	CAQGNOBQPYRCTK-UHFFFAOYSA-N	328.420	1.643	30	50	EDEA	
C=CCC1(C(=O)N2CC[C@@H](Nc3ccc4nccn4n3)C2)CCC1	329103459	NQUNKULIGHAUHD-CQSZACIVSA-N	325.416	2.489	30	50	EDEA	
C/N=C(/O)c1cccc(CCC(=O)N2CCO[C@]3(CCCOC3)C2)c1	329192221	STXQDCBWETXPNQ-LJQANCHMSA-N	346.427	1.962	30	50	EDEA	
N#Cc1ccc(CNC(=O)CN2CCOC[C@@H]2[C@@H]2CCC[C@@H]2O)cc1	284714980	HIILLEHMWOXQJB-KSZLIROESA-N	343.427	1.036	30	50	EDEA	
C=CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(O)c(OC)c1	4786633	KGABGESSXXEQNK-AWEZNQCLSA-N	343.343	1.405	30	50	EDEA	
N#CC1(C(=O)NCc2nnc3n2C[C@H](C(F)(F)F)CC3)CCC1	371246906	IKQQRLYEOFROTO-SECBINFHSA-N	327.310	1.713	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)NCC2CCS(=O)(=O)CC2)c1	244626666	FQEOBKWRMCFUIV-UHFFFAOYSA-N	349.452	1.364	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)N(C)[C@@H](CC(N)=O)C(F)(F)F	1875274948	DXWGMACMGBAAJD-NSHDSACASA-N	349.334	1.294	30	50	EDEA	
CC(=O)N1C[C@H](NC(=O)c2c[nH]c(C#N)c2)CC[C@@H]1C(F)(F)F	886035894	OZLVHESJNHFCRI-ZYHUDNBSSA-N	328.294	1.558	30	50	EDEA	
N#Cc1ccc(-n2nc(CC(N)=O)nc2[C@H]2CCn3nccc3C2)cc1	1857713713	FADLOZLESBDRKC-ZDUSSCGKSA-N	347.382	1.093	30	50	EDEA	
CN1CCN(S(=O)(=O)c2ccc(F)cc2C#N)C[C@@H]1c1ncc[nH]1	328617804	DBGSKJZLDYWFRK-CYBMUJFWSA-N	349.391	1.098	30	50	EDEA	
Cc1ccccc1-n1nc(C(=O)N[C@@H]2CCN(O)C2=O)c2c1CCC2	816695994	OYUOUNLFXMHFFF-CYBMUJFWSA-N	340.383	1.389	30	50	EDEA	
CS(=O)(=O)N[C@H]1CCN(c2cccc(Br)c2C#N)C1	408467604	LSOVVKLELNZLEK-VIFPVBQESA-N	344.234	1.449	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc(NS(C)(=O)=O)cn2)N=N1	2325900046	IZGKORSQRGRBEN-UHFFFAOYSA-N	335.389	1.149	30	50	EDEA	
N#Cc1ccc(OC[C@H](O)CN2CCC[C@H]2Cn2cccn2)cc1	247651413	NLAONORJMWYARJ-DLBZAZTESA-N	326.400	1.659	30	50	EDEA	
C#C[C@H](NC(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)C(C)C	252499212	RXFTVILJZPFOJB-DLBZAZTESA-N	338.411	1.616	30	50	EDEA	
CC(=O)N1CC[C@H](N[C@H](C)C(=O)NC2(C#N)CCCCC2)[C@H](C)C1	252477005	GLEKHNVFOLPSCH-FMKPAKJESA-N	334.464	1.564	30	50	EDEA	
Cc1nc(CN2CCC[C@H](N(C)C(=O)c3ccc(C#N)cc3)C2)no1	371043672	SDVSLWXSYTZUAH-INIZCTEOSA-N	339.399	1.986	30	50	EDEA	
N#Cc1cccc([C@@H]2CN(C(=O)C3(O)CCSCC3)CCO2)c1	371268334	JFLCGJDBXYUVHZ-HNNXBMFYSA-N	332.425	1.716	30	50	EDEA	
C=CC[C@]1(C(=O)O)CCCN(S(=O)(=O)N2CCC(OC)CC2)C1	91985897	QGYSVBMSINJDTG-HNNXBMFYSA-N	346.449	1.085	30	50	EDEA	
COC[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CCO1	183734543	XUTGHCVBBGOGSD-LLVKDONJSA-N	330.793	1.248	30	50	EDEA	
CC(=O)NCc1ccncc1O[C@H]1CCN(c2ncccc2C#N)C1	952849017	FCTBOOMQLXMYTE-INIZCTEOSA-N	337.383	1.642	30	50	EDEA	
OCC#Cc1csc(CN2CC[C@H](N3CCCCCC3)[C@@H](O)C2)c1	1565513891	BOPALCWRLCMXOK-OALUTQOASA-N	348.512	1.903	30	50	EDEA	
C=C(C)CN(CC)C(=O)CN1CCC[C@@H](n2ccc(C(=O)NC)n2)C1	276051161	SUNAUAYRSQAUOY-OAHLLOKOSA-N	347.463	1.304	30	50	EDEA	
C#CCN(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1	225394286	XVWARTVQDFISKH-SNVBAGLBSA-N	332.219	1.664	30	50	EDEA	
N#Cc1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)C(=O)N3CC2CCC2)cn1	219893990	SLLFFKUAHIXBEU-WBVHZDCISA-N	338.411	1.816	30	50	EDEA	
CC(C)c1nn(C)cc1N=C(O)N1C[C@H](C)[C@H](N2CCOCC2)C1	328588771	WGCZLJUVGDDIOG-DZGCQCFKSA-N	335.452	1.742	30	50	EDEA	
CC#CCN(C)S(=O)(=O)c1ccc(C(=O)O)c(Br)c1	871968724	FWPLOZSPGUIDFP-UHFFFAOYSA-N	346.202	1.791	30	50	EDEA	
COc1c(F)cc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cc1F	2325863408	INEAEEYHNLJNBA-UHFFFAOYSA-N	349.322	1.868	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@@H]1c1ccccc1[N+](=O)[O-]	74507	CQDKDOAWROUQMK-CYBMUJFWSA-N	334.284	1.354	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CCCNC2)cc1C(F)(F)F	237833600	UBFUNARABRQRPD-SNVBAGLBSA-N	333.335	1.607	30	50	EDEA	
N#Cc1cc(F)cc(C(=O)N2CCC[C@](O)(CN3CCCC3)C2)c1	77519600	VNFXQYACTMBXCQ-SFHVURJKSA-N	331.391	1.760	30	50	EDEA	
C#C[C@@H](Cc1ccc(F)cc1)N(C)C(=O)C[C@H]1C=CS(=O)(=O)C1	1875297764	CPLXKQGSMPNEEM-ZBFHGGJFSA-N	335.400	1.777	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(Cc2cc(C#N)ccc2F)C1	888076833	KZGXEEDFTNIXNS-QGZVFWFLSA-N	329.379	1.395	30	50	EDEA	
Cn1cc([C@@H]2CN(C(=O)CCc3ccc(C#N)cc3)C[C@H]2CO)cn1	225527149	WZPRGUGEDPEPMV-ROUUACIJSA-N	338.411	1.459	30	50	EDEA	
C=C(C)CNC(=O)C[C@H]1C(=O)NCCN1CCCc1ccccc1	11704805	FJTRVNOCBWRRGN-KRWDZBQOSA-N	329.444	1.502	30	50	EDEA	
COc1ccc(C#N)cc1CN1C[C@@H](C)[C@H](C(=O)N2CCOCC2)C1	408473585	BFXWJOBGVYCBOR-RHSMWYFYSA-N	343.427	1.494	30	50	EDEA	
CCc1nn(C)cc1/C(O)=N/[C@H]1CCCN(c2nccnc2O)C1	328636070	NVOJYQBNHYZFDJ-NSHDSACASA-N	330.392	1.452	30	50	EDEA	
CC1=C[C@]2(C#N)C3(N=C(N)[C@@]2(C#N)[C@H](c2ccccc2)N1)OCCO3	4328334	LAOBLBUPVWWWQV-USXIJHARSA-N	335.367	1.326	30	50	EDEA	
CCn1c(=O)c(=O)[nH]c2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc21	170005791	XLKSRAOBZDQALN-UHFFFAOYSA-N	334.156	1.148	30	50	EDEA	
Cc1nc2ccccc2c(=O)n1CCC/C(O)=N/C[C@H]1CN=C(O)O1	328589545	OVLOPXYFGOOELS-LBPRGKRZSA-N	344.371	1.754	30	50	EDEA	
Cc1cccc(C/N=C(/O)CN2CCO[C@H](c3nncn3C)C2)c1	328656547	ZLVUIHFTZCSLEB-HNNXBMFYSA-N	329.404	1.654	30	50	EDEA	
CO[C@H]1C[C@@H](CN(C)CC(=O)N(C)C2(C#N)CCCCC2)N(C)C1	330538178	GCADYGJVKHCZID-HOTGVXAUSA-N	336.480	1.322	30	50	EDEA	
N#Cc1ccccc1N1CCN(C(=O)CCc2cccnc2)CC1=O	82097820	RHGCYHXWYATNQO-UHFFFAOYSA-N	334.379	1.761	30	50	EDEA	
N#Cc1ccc(NC[C@@H]2CCN([C@H](C(N)=O)c3ccccc3)C2)nc1	225218282	WOPQUJYETFLUSF-YJBOKZPZSA-N	335.411	1.914	30	50	EDEA	
C=CCN1C[C@@H](C(=O)NC2CCN(Cc3cccnc3)CC2)CC1=O	820474868	PZHNKPRHHCUNMS-INIZCTEOSA-N	342.443	1.197	30	50	EDEA	
N#Cc1ccc(Br)nc1NC[C@H]1CCCS(=O)(=O)C1	1337993572	UPNALJTUXGQGOE-SECBINFHSA-N	344.234	1.952	30	50	EDEA	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1OC	1187427	WUCUGRIUQCWWMK-LBMJDHPKSA-N	337.357	1.100	30	50	EDEA	
COc1nccc(N=C(O)N2CCC(Cc3nccn3C)CC2)n1	328588949	UPZVADYUGORURD-UHFFFAOYSA-N	330.392	1.719	30	50	EDEA	
Cc1cc(C)c(S(=O)(=O)NC(=O)c2ccc(C#N)nc2)cc1C	162008463	WUWFMEMOLWAROJ-UHFFFAOYSA-N	329.381	1.997	30	50	EDEA	
CCCN(CC#N)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1OC	252497297	QDBQUOYPFLPJRI-UHFFFAOYSA-N	346.430	1.023	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(Cc2ccc(C#N)cc2F)C1	886088904	PATUNUXMBKAQLR-KRWDZBQOSA-N	329.379	1.395	30	50	EDEA	
CC(=O)N1C[C@@H](NC(=O)c2cc(C#N)cn2C)CC[C@@H]1C(F)(F)F	886034974	LMOMRDKNHWDCPP-WCQYABFASA-N	342.321	1.568	30	50	EDEA	
C#CCn1cc(CNC(=O)[C@H](C)Oc2cccc(C(C)=O)c2)cn1	408515039	RAHJYVFAYMGTMO-AWEZNQCLSA-N	325.368	1.803	30	50	EDEA	
COc1nn(C)cc1N=C(O)N1CCOC[C@@H]1[C@H]1CCC[C@H]1OC	329076859	CIAXMIZHRKTROT-MRVWCRGKSA-N	338.408	1.490	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@]2(C(N)=O)CCOc3ccccc32)N=N1	2325894619	CTTKKGXOLQQENZ-SFHVURJKSA-N	340.383	1.622	30	50	EDEA	
C#CCCC1(CCNC(=O)CNC(=O)C2(c3ccccc3)CC2)N=N1	2325900967	PEKBTVXDTNMPOI-UHFFFAOYSA-N	338.411	1.916	30	50	EDEA	
COc1nc2ccn(C[C@@H](CO)Cc3ccco3)c(=O)c2cc1C#N	67604156	XTLCZGRKCFSQJC-LBPRGKRZSA-N	339.351	1.721	30	50	EDEA	
CCn1ncnc1C/N=C(/O)N1CCC[C@@H](Oc2ncccc2F)C1	328588997	WATXOIZQRYYDRB-GFCCVEGCSA-N	348.382	1.790	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)NCCCN2CCCC2=O)c1	828264781	CDXRQDMYCIAOKY-UHFFFAOYSA-N	328.412	1.551	30	50	EDEA	
C#C[C@@H]1CCCN(C(=O)[C@@H](C)NS(=O)(=O)/C=C/c2ccccc2)C1	1875387180	SKONGIDEFISXLS-SXRGSSEVSA-N	346.452	1.837	30	50	EDEA	
C=CCN1CC[C@H](N(C)Cc2ccc(-c3nn[nH]n3)cc2OC)C1=O	1875329964	MMTSJWCKCDZRNB-AWEZNQCLSA-N	342.403	1.094	30	50	EDEA	
C=C(CCC(=O)OC)C(=O)N(CCOC)Cc1ccc2c(c1)OCO2	1465183299	MIMOOCZYOXJSDN-UHFFFAOYSA-N	349.383	1.900	30	50	EDEA	
C=CCN1CC[C@@H](N(CCN2CCOCC2)c2ccccc2)C1=O	225627470	PPJQEADWWSRHLT-GOSISDBHSA-N	329.444	1.612	30	50	EDEA	
C=C(C)COc1ccccc1C(=O)NCCN1CCC[C@@H](C(N)=O)C1	55153625	XNSQLYMNMSXJGP-OAHLLOKOSA-N	345.443	1.569	30	50	EDEA	
C=CCn1cc(CNC[C@H](c2ccncc2)N2CCOCC2)c(C)n1	55200105	KDLUGCHSDAIEAL-LJQANCHMSA-N	341.459	1.936	30	50	EDEA	
C=CCS(=O)(=O)NC[C@H]1CCN(Cc2cccc3nonc23)C1	67588941	ZYKVAHCJDXAZMR-GFCCVEGCSA-N	336.417	1.150	30	50	EDEA	
N#Cc1cc(CN2CCN(c3ncccc3C(N)=O)CC2)ccc1F	119308280	RWXSYPSMWJQJJV-UHFFFAOYSA-N	339.374	1.513	30	50	EDEA	
Cc1cc(CCNS(=O)(=O)N(C)[C@@H](C)CC#N)cc(C)c1O	253398169	OMAYNANEVJZONT-ZDUSSCGKSA-N	325.434	1.620	30	50	EDEA	
Cc1ccc(S(=O)(=O)C[C@@H](C)NC(=O)c2c[nH]c(C#N)c2)cc1	129203333	LYEOEXRVTZMDLV-GFCCVEGCSA-N	331.397	1.787	30	50	EDEA	
C#CCCS(=O)(=O)N1CCCC[C@H]1COC(=O)N1CCCCC1	377341975	JEMZEXOCKWWSEN-HNNXBMFYSA-N	342.461	1.817	30	50	EDEA	
COCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Nc1cccc(C#N)c1)C2	91806977	BWQKEEPGNKRLBT-GOEBONIOSA-N	342.399	1.659	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2CCC(=O)N[C@@H]2[C@@H]2CCCO2)N=N1	952882873	YSEICFHUGURTFC-WWGRRREGSA-N	332.404	1.285	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(c2ccc(C#N)c(Cl)c2)C1	886065809	WNARFMTUHBBOOI-MRXNPFEDSA-N	331.807	1.914	30	50	EDEA	
CN(C[C@]1(O)CCN(Cc2ccccc2)C1)C(=O)c1cc(C#N)c[nH]1	187224483	CSSOOZGUAPMDMW-LJQANCHMSA-N	338.411	1.595	30	50	EDEA	
C#CCN(C)CCCNC(=O)Cc1csc(-c2ccccn2)n1	408517427	IVGZXSUQCVBJAT-UHFFFAOYSA-N	328.441	1.819	30	50	EDEA	
C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)c1cccnc1)C2	14538048	PMQJTOBTCVGNEH-UHFFFAOYSA-N	340.383	1.839	30	50	EDEA	
C[C@@H]1OCC[C@]12CN(/C(O)=N/CCc1cccc(C#N)c1)CCO2	328588101	TVKJCVYLHJLYQL-KSSFIOAISA-N	329.400	1.895	30	50	EDEA	
OCCN(CC#CC(O)(c1ccccc1)c1ccccc1)CCO	2281887	HVIWJWHXMPIPAV-UHFFFAOYSA-N	325.408	1.213	30	50	EDEA	
C=CCn1cc(CNCCC(=O)N2CCN(C(C)C)CC2)c(C)n1	55168237	NMVHLWHDTHMTRE-UHFFFAOYSA-N	333.480	1.410	30	50	EDEA	
COc1nccc(NCc2cccnc2N2CCC[C@@H](O)C2)c1C#N	67713316	ZIBOEIZPHVFTEA-CQSZACIVSA-N	339.399	1.930	30	50	EDEA	
CN1CCc2nc(N=C(O)c3cn(CC4(C)COC4)nn3)sc2C1	329526930	RTUTYFAGFVYZHT-UHFFFAOYSA-N	348.432	1.395	30	50	EDEA	
CC(=O)N(Cc1ncc(C)o1)[C@@H]1CCN(C[C@@H](C#N)CCC#N)C1	229922661	CSUFRXAXFSMBBQ-HZPDHXFCSA-N	329.404	1.849	30	50	EDEA	
CCNC(=O)[C@@H]1C[C@@H](N)CN1Cc1ccc(-c2ccccc2C#N)o1	67846853	ZPYMRJROMCDIRZ-PBHICJAKSA-N	338.411	1.856	30	50	EDEA	
CC(C)n1cc([C@]2(O)CCN(CCOc3cccc(C#N)c3)C2)nn1	285074220	XSRSWCQDZSXJGU-SFHVURJKSA-N	341.415	1.703	30	50	EDEA	
CC(C)(O)C#Cc1ccc(CN2CCc3[nH]nc(CO)c3C2)cc1	215790198	XYPCRJQVIQVYLD-UHFFFAOYSA-N	325.412	1.583	30	50	EDEA	
C[C@H]1OB(c2cccc(NC(=O)N3CCC(O)CC3)c2)OC1(C)C	230549338	INPVYOAOGZDJTK-GFCCVEGCSA-N	332.209	1.584	30	50	EDEA	
Cc1noc(C[C@@]2(O)CCCN(Cc3cc(F)ccc3C#N)C2)n1	886091731	OMJLSLNFBONWOG-KRWDZBQOSA-N	330.363	1.958	30	50	EDEA	
N#C[C@H]1CN(S(=O)(=O)N2CC=C(c3ccccc3)CC2)CCO1	225703757	USMYCPXGPMJNBM-INIZCTEOSA-N	333.413	1.245	30	50	EDEA	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCC2)N1CC[C@@H](C(N)=O)C1	229265093	WMTPCLBKTVYCEW-VHSXEESVSA-N	332.429	1.243	30	50	EDEA	
CC(C)[C@H](N/C(O)=N/C1CCN(C(=O)c2ccco2)CC1)C(=N)O	330969990	FDQSALAMSMGYCA-ZDUSSCGKSA-N	336.392	1.948	30	50	EDEA	
N#Cc1cnc(N2CCCN(C(=O)[C@H]3CCCO3)CC2)c(Cl)c1	361816819	XDSJEOBHMQBQGY-CQSZACIVSA-N	334.807	1.824	30	50	EDEA	
CC[C@H]1CN2CCC[C@H]2CN1S(=O)(=O)Cc1cccc(C#N)c1	247242672	XZWMGUJIPNAABN-IRXDYDNUSA-N	333.457	1.947	30	50	EDEA	
N#CCc1ccc(OC[C@H](O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1	247712070	KKYPFGZAOPZLSN-DJIMGWMZSA-N	342.395	1.668	30	50	EDEA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NC(=O)c1ccc(C#N)cn1	328614965	XIKZNASPLWCPOJ-BBRMVZONSA-N	325.372	1.564	30	50	EDEA	
CCOC(=O)NN1CC(=O)C(=C2N(C)c3ccccc3N2C)C1=N	334157825	FZPYMAKWMUMYRA-UHFFFAOYSA-N	329.360	1.307	30	50	EDEA	
N#Cc1cc(C(=O)N2C[C@@H]3COCC[C@]3(C(N)=O)C2)ccc1Cl	952849332	AFUXEIHBFNMDKU-WBMJQRKESA-N	333.775	1.176	30	50	EDEA	
COCCn1ccnc1[C@H]1N(C(=O)c2ccc(C#N)[nH]2)CC1(C)C	952890465	ASKNYYGSJMGUPG-CQSZACIVSA-N	327.388	1.953	30	50	EDEA	
CO[C@@H]1C[C@H](c2ncc[nH]2)N(C(=O)Cc2cccc(OCC#N)c2)C1	888077715	QUQHRVIVXFWZNJ-HZPDHXFCSA-N	340.383	1.843	30	50	EDEA	
C[C@H]1CCS(=O)(=O)CCN1CCC(=O)Nc1ccccc1C#N	192088333	KOVBSCLZGJTFNN-ZDUSSCGKSA-N	335.429	1.396	30	50	EDEA	
CCOC(=O)[C@@H](C#N)/C=N/c1ccc([N+](=O)[O-])cc1C(=O)N(C)C	223099916	RJFSNHZJCZUORQ-VJCPFXPRSA-N	332.316	1.702	30	50	EDEA	
C=C(C)CN1CCC(NC(=O)N2C[C@@H](C)O[C@@]3(CCOC3)C2)CC1	241693905	QIRZUBKDSLBPIY-QAPCUYQASA-N	337.464	1.616	30	50	EDEA	
C=CCN(CC=C)C(=O)CN1CCC(N2C[C@H](C)O[C@H](C)C2)CC1	65373225	IPBMWUUVVPXMIL-CALCHBBNSA-N	335.492	1.761	30	50	EDEA	
N#Cc1c[nH]c(C(=O)NC[C@H](c2ccccn2)N2CCOCC2)c1	426433627	JNFCWOLGCCAGRP-MRXNPFEDSA-N	325.372	1.085	30	50	EDEA	
C#C[C@](C)(CC)NC(=O)c1ccc(-n2cc(Br)cn2)nn1	952994682	GCVTXBCWZNEYGQ-CQSZACIVSA-N	348.204	1.957	30	50	EDEA	
CO[C@@H]1C[C@@H](COc2cccnc2)N(C(=O)c2ccnc(C#N)c2)C1	886039452	HOTYCMJEABACFX-DOTOQJQBSA-N	338.367	1.657	30	50	EDEA	
C#CCN(C)C(=O)[C@H](NC(=O)c1cc(Cl)ccc1Cl)[C@@H](C)O	888099843	ZBGWNLVQDGNHCJ-NOZJJQNGSA-N	343.210	1.564	30	50	EDEA	
CN(C)c1ncccc1O[C@H]1CCN(C(=O)C2(C#N)CCOCC2)C1	275788110	ZDARARQBIFWJDJ-AWEZNQCLSA-N	344.415	1.448	30	50	EDEA	
C=C(C)Cn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O	11612412	HXILDBCOZHMERL-UHFFFAOYSA-N	341.371	1.086	30	50	EDEA	
O/C(=N/[C@@H]1CCCN(c2nccnc2O)C1)c1cnc2ccccn12	328642571	RCWMBTGYWDLCJH-GFCCVEGCSA-N	338.371	1.804	30	50	EDEA	
CCn1cc(O[C@@H]2COC[C@@H]2NCc2ccc(C#N)cc2F)cn1	818230883	GNOHMAXZJQJKDS-DLBZAZTESA-N	330.363	1.850	30	50	EDEA	
CN(CC(=O)Nc1ccccc1C#N)S(=O)(=O)c1ccccc1	2866862	NBEJWOPGHNLWKS-UHFFFAOYSA-N	329.381	1.817	30	50	EDEA	
N/C(=N/Cc1csc(COc2ccccc2)n1)N1CCOCC1	253420407	IREBEIMEKKRISP-UHFFFAOYSA-N	332.429	1.869	30	50	EDEA	
CN(C)C(=O)COC[C@@H]1CN(c2ccc(C#N)cn2)CC(C)(C)O1	284869220	FVWPVXVSEMORRH-AWEZNQCLSA-N	332.404	1.042	30	50	EDEA	
Cc1cc(C#N)cc(N2CCC[C@](O)(c3cn(C(C)C)nn3)C2)n1	367422440	GKUGGKVLJSGYBC-QGZVFWFLSA-N	326.404	1.922	30	50	EDEA	
Cc1oc(C#N)cc1C(=O)N1CCN(C)[C@H](c2nc(C3CC3)no2)C1	284557658	FTKYOMMNQWVSRA-AWEZNQCLSA-N	341.371	1.849	30	50	EDEA	
CC(C)C(=O)NC[C@@H]1CCCN(C(O)=Nc2cccn(C)c2=O)C1	331248519	NOZCFXJHDCMASH-ZDUSSCGKSA-N	334.420	1.415	30	50	EDEA	
COCCN1C(=O)N[C@@H]2CN(Cc3ccc(F)cc3C#N)CC[C@@H]21	299740522	BIOOXSSUSCWFMF-CVEARBPZSA-N	332.379	1.312	30	50	EDEA	
N#Cc1cnccc1N1C[C@H]2COCC[C@]2(C(=O)N2CCCC2)C1	888101214	TXCQHVNSWSJQSS-YJBOKZPZSA-N	326.400	1.419	30	50	EDEA	
CN1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	169743752	TXCDVBDHDQAWLR-UHFFFAOYSA-N	330.237	1.373	30	50	EDEA	in-vitro
C#CC[C@@H]1NC(=O)N(C[C@H](O)COc2ccc(C(C)(C)C)cc2)C1=O	225437554	CECSTOWFJBUUTO-HOCLYGCPSA-N	344.411	1.668	30	50	EDEA	
CN1CCc2c(C#N)c(N3CCOCC3)nc(N3CCCC3)c2C1	19952356	PHQGZUKNJORGST-UHFFFAOYSA-N	327.432	1.378	30	50	EDEA	
CN(CCC#N)C[C@H](O)CN1CCc2[nH]c3ccc(F)cc3c2C1	408522689	CBJGTVDCWPPPSJ-AWEZNQCLSA-N	330.407	1.871	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)N2CCN(c3cccnc3)CC2)c1	1259119239	PTOKKFJYTIMXFU-UHFFFAOYSA-N	328.397	1.464	30	50	EDEA	
CN(C)c1ccc(C#N)c(NS(=O)(=O)c2cccc(C(N)=O)c2)c1	178122302	AZJKLLWGVIQTTO-UHFFFAOYSA-N	344.396	1.524	30	50	EDEA	
COCc1cc(C2CN(C[C@@H](O)COc3ccc(C#N)cc3)C2)no1	886079657	PEOZBIVNVGMNSI-OAHLLOKOSA-N	343.383	1.532	30	50	EDEA	
COc1cc(/C=C2/S/C(=N\C(C)=O)NC2=O)cc(OC)c1OC	5061414	QJBAXBDTLFYIBI-KPKJPENVSA-N	336.369	1.819	30	50	EDEA	
C=CCn1c(CNC(=O)Cc2ccc3c(c2)OCO3)nnc1SC	15071675	VEAJBNLROHKQHL-UHFFFAOYSA-N	346.412	1.774	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N2C[C@@H](O)[C@]3(C2)[C@H](c2ccccc2)[C@H]3CO)c1	1857724091	LRLXILGWWFEAFN-KLICCBINSA-N	337.379	1.095	30	50	EDEA	
Cc1cc(N2CCC[C@H](NC[C@H](O)c3ccc(C#N)cc3)C2)n(C)n1	819265469	FZJFBTJEQJQLJY-ROUUACIJSA-N	339.443	1.892	30	50	EDEA	
C#CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1OC	5014125	NICTWBMLDNINBN-INIZCTEOSA-N	344.367	1.898	30	50	EDEA	
O/C(=N/C[C@H](O)c1ccc(Cl)c(F)c1)[C@H]1CN2CCCN1CC2	328586882	YXOSJAVUGILIEQ-CABCVRRESA-N	341.814	1.859	30	50	EDEA	
N#Cc1ccc(N2CC[C@H](C(=O)NCCc3cnccn3)C2)c(F)c1	367327078	ONNQOGBGAIMQIT-AWEZNQCLSA-N	339.374	1.673	30	50	EDEA	
C=CC[C@]1(C(=O)O)CCCN(S(=O)(=O)c2cnn(CCC)c2)C1	91574833	HXBZPKGDFWNHOX-HNNXBMFYSA-N	341.433	1.725	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCCN(CC(=O)NCC)CC2)N=N1	1875382242	VSDXNMBEHNDCEN-UHFFFAOYSA-N	333.436	1.013	30	50	EDEA	
CC(C)[C@H](CNS(=O)(=O)c1c(F)cc(C#N)cc1F)C(=O)O	275017512	OGQWFEKLMSWMPG-VIFPVBQESA-N	332.328	1.472	30	50	EDEA	
Cn1ncc2c(N[C@H]3CCN(Cc4ccc(C#N)cc4)C3=O)ncnc21	192250215	HBYXHCRFILXYFQ-HNNXBMFYSA-N	347.382	1.448	30	50	EDEA	
Cc1ccc(S(=O)(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1	3130682	WDOBEGMTPLDNHO-UHFFFAOYSA-N	325.346	1.814	30	50	EDEA	
O=C1Nc2ccccc2[C@]1(O)C/C(=N/O)c1ccc2c(c1)OCCO2	8553855	IFFKGGLFZHXPPC-WRDGEJPTSA-N	340.335	1.866	30	50	EDEA	
O=C1N[C@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)CS1	172630853	OYFUSEDJWILCRK-NSHDSACASA-N	328.315	1.998	30	50	EDEA	
O=C(O)/C(O)=C(\C(=O)c1ccccn1)[C@@H]1CC(c2ccccn2)=NN1	407986237	GBVDNEDFMLSACG-YZGLPLCXSA-N	338.323	1.322	30	50	EDEA	
Cc1nn(C)cc1-c1cc(-c2cn(CCO)nc2C)c(C#N)c(N)n1	71738653	JILMLLYAOWNMGZ-UHFFFAOYSA-N	337.387	1.409	30	50	EDEA	
C=CCNc1nc(C2CC2)nc2c1CCN(C(=O)[C@H]1CCOC1)CC2	72458519	WTLIWXGODTVASK-AWEZNQCLSA-N	342.443	1.916	30	50	EDEA	
C=CC[C@@]1(CO)CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1	91914960	GYOZLQKYEMGBNY-MRXNPFEDSA-N	339.413	1.724	30	50	EDEA	
CCc1cc(C#N)ccc1NC(=O)NCCN1CCC[C@@H](C(N)=O)C1	95502785	WSWBRKYMIWSZRE-OAHLLOKOSA-N	343.431	1.439	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-]	252428573	NBPCIVDKMLSMAG-UHWXVYDFSA-N	337.335	1.982	30	50	EDEA	
C#CCc1c(C)nc(C(C)(C)NS(=O)(=O)c2ccccc2)nc1O	1776004609	VAVVSGZMKBSPBZ-UHFFFAOYSA-N	345.424	1.880	30	50	EDEA	
C#C[C@@H](NC(=O)NCCN(C)S(=O)(=O)c1cccs1)C(C)C	225593499	AAEJHBXQKJNCIZ-GFCCVEGCSA-N	343.474	1.326	30	50	EDEA	
CC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1cc(C)n(CCC#N)n1	362616915	NROZWWOMVQTOMN-INIZCTEOSA-N	337.383	2.022	30	50	EDEA	
C=CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(N)=O	8938922	DIHSTZSPLOZQPK-UHFFFAOYSA-N	345.428	1.531	30	50	EDEA	
O/C(=N/CCc1cnc(C2CC2)nc1)N[C@@H]1CCO[C@]2(CCOC2)C1	329142997	LRVUOTASVMUPKU-CRAIPNDOSA-N	346.431	1.738	30	50	EDEA	
Cc1ccccc1-n1nccc1NC(=O)C(=O)N(C)[C@@H](C)CC#N	132129065	JGQZMCYNBSTWGR-ZDUSSCGKSA-N	325.372	1.880	30	50	EDEA	
Cc1nc(C(=O)N2CCOC[C@H]2c2c(C)n[nH]c2C)ccc1C#N	378330270	GCCIFUXSFHYHAQ-HNNXBMFYSA-N	325.372	1.815	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2c2ccc(F)cc2)cn1	339784142	ATTIZEPUPXKTRF-HOCLYGCPSA-N	347.371	1.589	30	50	EDEA	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N1CCn3c(C(N)=O)cnc3C1)C2	71260737	RFJJLDCMTVOIMP-KZULUSFZSA-N	328.416	1.707	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2C[C@@]23CCOC3)cc1Cl	408475480	FFNALEUFDWIEGR-SMDDNHRTSA-N	340.788	1.443	30	50	EDEA	
C#CCN(CC)CCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1	408525519	QLZMEWRMDDQHIG-QGZVFWFLSA-N	346.452	1.676	30	50	EDEA	
C#CC[C@]1(C(=O)NC[C@@H](O)C(C)C)CCCN1C(=O)OC(C)(C)C	225475254	KBDONDSSCTTXBV-RDTXWAMCSA-N	338.448	1.913	30	50	EDEA	
CC#CCNC(=O)c1sccc1S(=O)(=O)N1CCCCC1	121133238	VSBJTGXYEFADIQ-UHFFFAOYSA-N	326.443	1.676	30	50	EDEA	
C#CCCC1(CCC(=O)N(CCN(C)C)Cc2nccn2C)N=N1	2325892777	CAWHJNHOTLXDDD-UHFFFAOYSA-N	330.436	1.666	30	50	EDEA	
COCCN1CCC[C@]2(CCCN2C(=O)c2ccc(C#N)cc2)C1=O	2356169327	PWCRUSFNAHJJPI-IBGZPJMESA-N	341.411	1.802	30	50	EDEA	
N#Cc1cccc(C(=O)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)c1	363089897	OQQBMGQEPWVPRU-MRXNPFEDSA-N	326.400	1.113	30	50	EDEA	
O=C(c1cccs1)N1CCCC[C@@H]1/C(O)=N/Cc1nc(O)n[nH]1	330052282	OVMTXYCWWDPNQW-SECBINFHSA-N	335.389	1.723	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](N3CCCC3=O)C2)cc1	71764576	HJRSBNBXDGOFQD-CQSZACIVSA-N	333.413	1.334	30	50	EDEA	
N#Cc1ccccc1N1CCN(C(=O)CCN2CCCCC2=O)CC1	97609949	PNOAAQBYBBTERS-UHFFFAOYSA-N	340.427	1.609	30	50	EDEA	
N#CCc1ccccc1CC(=O)N[C@@H]1C[C@H](Cn2cccn2)C[C@H]1O	1875401441	YHRPFDPGOGSBRI-BMGDILEWSA-N	338.411	1.448	30	50	EDEA	
CC1=CC[C@@H](S(=O)(=O)N/N=C2/C(=O)Nc3ccc(C)cc32)C=C1	5010135	LKWISFIIUIKUPX-LBPRGKRZSA-N	331.397	1.845	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1	19790133	JWCPQSDWUQRUSN-CQSZACIVSA-N	333.344	1.441	30	50	EDEA	
N#Cc1cccc(C(=O)N2C[C@H](O)[C@]3(C2)[C@H](c2ccccc2)[C@H]3CO)c1	1857725529	AOBNEOBTKWOTDX-RCLSDMTESA-N	348.402	1.767	30	50	EDEA	
OC[C@@]1(F)CCN(/C(O)=N/CCc2nc3c(s2)CCCC3)C1	328696469	KWELOOZOWYDHRU-OAHLLOKOSA-N	327.425	1.885	30	50	EDEA	
CC(C)Cn1ncc(N=C(O)N2CCNC(=O)[C@H]2C)c1C(F)F	330499901	LTDMZGBWWHXEHZ-SECBINFHSA-N	329.351	1.843	30	50	EDEA	
O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	2840429	VKZCNXXGWGGGAJ-UHFFFAOYSA-N	348.292	1.511	30	50	EDEA	
N#C[C@@H]1CCOC[C@H]1S(=O)(=O)N1CCC[C@]12CCCSC2	2325782538	FXUPLGLTWXAYAH-BFHYXJOUSA-N	330.475	1.606	30	50	EDEA	
C#CCCC1(CCC(=O)N2Cc3nccn3C[C@H](C(=O)O)C2)N=N1	2325900797	JMMLZKGJUHQTHE-LBPRGKRZSA-N	329.360	1.282	30	50	EDEA	
Cc1ccc(Cn2ncc3c(N4CCN(CC#N)CC4)ncnc32)cc1	20026986	UHUXIFJROIZDCO-UHFFFAOYSA-N	347.426	1.829	30	50	EDEA	
Cn1ccnc1CN(C(=O)c1ccc(C#CC(C)(C)O)o1)C1CC1	65488371	UETWBTVQKOBKGR-UHFFFAOYSA-N	327.384	1.940	30	50	EDEA	
CC(C)n1cc([C@]2(O)CCN(C(=O)c3cccc(CC#N)c3)C2)nn1	284457583	ABICJTSKOICQFI-SFHVURJKSA-N	339.399	1.659	30	50	EDEA	
N#CC1(C(=O)N2CCN(c3cccc(F)c3F)CC2)CCOCC1	265194845	MUYUSQRUMWHRLS-UHFFFAOYSA-N	335.354	1.934	30	50	EDEA	
C=CCN1CCC[C@H]1C(=O)Nc1ccc(NC(=O)CN(C)C)cc1	952961113	LNYMOQRGLRMDKE-INIZCTEOSA-N	330.432	1.776	30	50	EDEA	
Cc1cc(C#N)c(O)nc1C(=O)NC[C@H]1CC[C@H](C(F)(F)F)O1	1364743731	VOFUGNLSQDKWIT-NXEZZACHSA-N	329.278	1.807	30	50	EDEA	
Cc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2cccc(C#N)c2)no1	275543394	CZIHYIMUASPGEP-GJZGRUSLSA-N	343.362	1.592	30	50	EDEA	
CC(C)(O)c1cn([C@@H]2CCCC[C@@H]2NC(=O)c2ccc(C#N)[nH]2)nn1	276318167	OAXTXMTWDODKFJ-GXTWGEPZSA-N	342.403	1.619	30	50	EDEA	
C=CCN(C(=O)c1cc(C)n2nc(C)cc2n1)[C@H]1CCS(=O)(=O)C1	1506419176	ZSGVAOLTVLIIDO-ZDUSSCGKSA-N	348.428	1.161	30	50	EDEA	
CN1CCC[C@H](C(=O)N2CCCN(Cc3c[nH]c(C#N)c3)CC2)C1	1775979509	WLLOYHAFWQFYOJ-INIZCTEOSA-N	329.448	1.262	30	50	EDEA	
COc1ccc(C#N)cc1CN1CCC[C@](O)(C(=O)N2CCCC2)C1	331724554	LRXYVTSBWIRNST-LJQANCHMSA-N	343.427	1.516	30	50	EDEA	
CO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)Cc2ccc(OCC#N)cc2)C1	818582098	UMYSELYYNZHJMD-CVEARBPZSA-N	340.383	1.843	30	50	EDEA	
N#Cc1ccc(CCC(=O)N[C@@H]2C[C@@H](Cn3ccnc3)C[C@H]2O)cc1	1875403643	XFGKALQPDIZVIC-KZNAEPCWSA-N	338.411	1.643	30	50	EDEA	
C=C[C@@H](O)C(=O)N1CCC(c2nccc(-c3cnn(C)c3)n2)CC1	952893749	OIKBBYJALVULDA-OAHLLOKOSA-N	327.388	1.130	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1ccnn1C)c1ncccc1C#N	275562034	GKLWTNJSRONBLR-HOCLYGCPSA-N	328.395	1.736	30	50	EDEA	
C=CCOc1ccc([C@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1OC	4944803	DCSWTWUTSKSXOV-SNVBAGLBSA-N	342.355	1.400	30	50	EDEA	
CC1=C(C)C[C@@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)C1	101045852	ILZYSCMCRRDCLW-TXEJJXNPSA-N	326.436	1.301	30	50	EDEA	
C[C@H]1C=CC[C@@H](COS(C)(=O)=O)[C@@]1(C)COS(C)(=O)=O	101138329	YGZLKTLCMQESCT-SRVKXCTJSA-N	326.436	1.157	30	50	EDEA	
CN1CCC[C@H](N2CCN(C(=O)/C=C/c3ccccc3C#N)CC2)C1	363656448	YVZHXOJJXOWBTC-SGQUHAKNSA-N	338.455	1.810	30	50	EDEA	
Cc1nc(O)c(C#N)cc1C(=O)N1CC[C@]2(CCCN(C)C2=O)C1	91492920	CBCLYNCDROLTJV-QGZVFWFLSA-N	328.372	1.052	30	50	EDEA	
CN(c1cccc(C#N)c1)[C@H]1CCN(S(=O)(=O)c2ccnn2C)C1	874435444	SQMMLZXOTHERTL-HNNXBMFYSA-N	345.428	1.191	30	50	EDEA	
COc1ccc(OC(C)=O)c(/C=N/NS(=O)(=O)c2ccccc2)c1	438857	VNRXUSAXTNCPCA-GZTJUZNOSA-N	348.380	1.933	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N2[C@H]3CC[C@@H]2CC(=O)NC3)cc1	65496507	PWHRZVONHAQHLU-CVEARBPZSA-N	326.396	1.302	30	50	EDEA	
Cc1nc([C@H]2CN(/C(O)=N/Cc3noc4c3CCCC4)CCO2)no1	329705292	KEPFOMQXEQLFQQ-CQSZACIVSA-N	347.375	1.732	30	50	EDEA	
Cc1ccc2[nH]cc(C(=O)N3CCN(C4CC4)[C@H](C#N)C3)c(=O)c2c1	367720999	NBXMZOJUSZTCIU-CQSZACIVSA-N	336.395	1.649	30	50	EDEA	
N#Cc1cccnc1N1CCN(Cc2cn(-c3ccccc3)nn2)CC1	72154761	OHHKDNLYJZRFOR-UHFFFAOYSA-N	345.410	1.856	30	50	EDEA	
CCN1C(=O)N(CC)[C@H]2[C@@H]1NC(=S)N2/N=C/c1ccccc1O	334160380	CKEXLACBIZMRAZ-SUNVMROUSA-N	333.417	1.346	30	50	EDEA	
COCCn1cncc1CN1CCN(c2ncccc2C#N)CC1	244690913	IZIHPFGHZVBCNG-UHFFFAOYSA-N	326.404	1.118	30	50	EDEA	
CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3cnccc3C#N)CC2)O1	1775957580	BZZBUOIZXAESGY-DLBZAZTESA-N	328.416	1.805	30	50	EDEA	
CC(C)[C@@H](CNS(=O)(=O)c1c(F)cc(C#N)cc1F)C(=O)O	275017508	OGQWFEKLMSWMPG-SECBINFHSA-N	332.328	1.472	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)c1c[nH]c(C#N)c1	275783605	TVHKDCOVGQKQFJ-JSGCOSHPSA-N	328.351	1.365	30	50	EDEA	
COc1ncc(C)cc1N=C(O)N1CCOC[C@@H]1c1nnc(C)o1	328634516	UBBDHRBTIFQJRE-GFCCVEGCSA-N	333.348	1.709	30	50	EDEA	
CCn1cnnc1[C@H]1CN(C(O)=Nc2cc(C)cc(C)n2)CCO1	328633971	SYNAHIFIVUSNNB-CYBMUJFWSA-N	330.392	1.929	30	50	EDEA	
CS(=O)(=O)[C@H]1CCCN(/C(O)=N/CCC2CCOCC2)CC1	328719975	QMMYLFOPAUZNOD-AWEZNQCLSA-N	332.466	1.616	30	50	EDEA	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)O)cc1OC	283267	ISVQVQREDUSYIZ-AWEZNQCLSA-N	335.312	1.073	30	50	EDEA	
CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc([N+](=O)[O-])c1	450030	FBYYBPONWVRMBJ-CQSZACIVSA-N	348.311	1.442	30	50	EDEA	
CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(Cc2cc(F)ccc2C#N)C1	284747142	VFMDQPKGLYCOBZ-IRXDYDNUSA-N	331.391	1.909	30	50	EDEA	
C#CCN(C)C(=O)CCS(=O)(=O)c1cccc(Br)c1	491642289	WMWPNGNXKZWJAD-UHFFFAOYSA-N	344.230	1.705	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1CCC[C@@H]1[C@H]1CCCC[C@@H]1O	337315007	WWPXDSCWKGUKHV-ZACQAIPSSA-N	332.448	1.658	30	50	EDEA	
CC1(C)OB(c2ccc(NC(=O)CN3CCOCC3)cc2)OC1(C)C	225137961	SFFFBEIBSUGYAW-UHFFFAOYSA-N	346.236	1.257	30	50	EDEA	
COC(=O)[C@H](C)CC(=O)N1CCCN(c2ccccc2C#N)CC1	177584723	LUECEBCHQWCUQR-CQSZACIVSA-N	329.400	1.796	30	50	EDEA	
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)Cc2ccncc2)cc1	223656695	YQFPKUYRBQYTHP-QZTJIDSGSA-N	337.379	1.848	30	50	EDEA	
CCN1C(=O)N(CC)[C@@H]2[C@H]1NC(=S)N2/N=C/c1ccccc1O	334160377	CKEXLACBIZMRAZ-CSBKXELUSA-N	333.417	1.346	30	50	EDEA	
Cc1[nH]c(CN2CCn3nc(CNc4ncccn4)cc3C2)cc1C#N	426711491	QZUKNMLYDYWFLY-UHFFFAOYSA-N	348.414	1.809	30	50	EDEA	
CCc1noc([C@@]23CCN(C)C[C@@H]2CN(c2ncncc2C#N)C3)n1	952889890	OFHURHCBYSOJKR-CXAGYDPISA-N	339.403	1.003	30	50	EDEA	
C[C@H](C[S@@](C)=O)N(C)S(=O)(=O)c1ccc(C#N)cc1Cl	185770058	XWGIFKNWHUFFRR-AYLIAGHASA-N	334.850	1.599	30	50	EDEA	
C[C@H](NS(C)(=O)=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	404960977	JOVVENXINXWUCB-NSHDSACASA-N	325.239	1.596	30	50	EDEA	
Cn1cnc(C(=O)Nc2ccn(-c3ccc(C#N)cc3Cl)n2)c1	360737054	IEWDPGOIGSFCKV-UHFFFAOYSA-N	326.747	2.383	30	50	EDEA	
CC(C)(C)c1nc(C/C(O)=N/[C@H](CO)CN2CCOCC2)cs1	328590019	WBGICPVLPDEUPZ-ZDUSSCGKSA-N	341.477	1.633	30	50	EDEA	
CO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)Cc2cccc(OCC#N)c2)C1	818581913	QUQHRVIVXFWZNJ-CVEARBPZSA-N	340.383	1.843	30	50	EDEA	
COCc1cccc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)c1	2325863292	CSZOBVJHRIEGRA-UHFFFAOYSA-N	327.369	1.728	30	50	EDEA	
CCO[C@@H]1C[C@H](O)C12CCN(C(=O)CNc1ccc(C#N)cc1)CC2	151335757	YKSWGNHZTUOOEO-DLBZAZTESA-N	343.427	1.749	30	50	EDEA	
CO[C@H]1C[C@@H](CN(C)S(=O)(=O)Cc2cccc(C#N)c2)N(C)C1	284882910	FENIYTSXYDOVQM-HOTGVXAUSA-N	337.445	1.039	30	50	EDEA	
N#Cc1cc(N2CCC[C@@H](N3CCNC3=O)C2)cc(N)c1[N+](=O)[O-]	367650094	BTCGKWNVTGYICM-LLVKDONJSA-N	330.348	1.043	30	50	EDEA	
C[C@@H](OCC(=O)N1CC(Oc2ccc(C#N)cc2)C1)c1nccn1C	377003729	VOIPITOXTPJMJZ-CYBMUJFWSA-N	340.383	1.659	30	50	EDEA	
C#CCN1CCC(C(=O)N2CCN([C@@H](C)c3ccccn3)CC2)CC1	183833621	SSUGCXGXTACOJJ-KRWDZBQOSA-N	340.471	1.632	30	50	EDEA	
COCCN1C(=O)N[C@@H]2CN(c3c(Cl)cccc3C#N)CC[C@@H]21	299744857	UZBSUBJJELHPKP-KGLIPLIRSA-N	334.807	1.831	30	50	EDEA	
NC(=S)N/N=C(/C[C@H]1OC(=O)c2ccccc21)c1cccnc1	5739497	MRLVYAHENTZOIG-RMENWYJGSA-N	326.381	1.921	30	50	EDEA	
COCCN1CN(C(O)=Nc2cc(Cl)c(Cl)cn2)CC1=O	330422538	BDHUUDDYLCVVHE-UHFFFAOYSA-N	333.175	1.682	30	50	EDEA	
CCn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2ccc(F)c(C#N)c2)cn1	818606806	NFPVTHCAWVRHGL-JKSUJKDBSA-N	344.346	1.490	30	50	EDEA	
CO[C@H](C)c1nc(C/N=C(/O)N2C[C@H]3[C@@H](O)CC[C@H]3C2)cs1	329762534	STPYYVHLLOUOQD-DNIRFERGSA-N	325.434	1.967	30	50	EDEA	
CC(C)N1C(=O)N[C@]2(CCN(Cc3ccc(C#N)cc3F)C2)C1=O	361929333	RRZUJZGPLFSFMX-KRWDZBQOSA-N	330.363	1.602	30	50	EDEA	
C=CCOC(=O)N1CCC[C@H](N=c2cc(C)[nH]c(C(=O)OC)n2)C1	1875288138	ORBSZSREJJCKQE-LBPRGKRZSA-N	334.376	1.192	30	50	EDEA	
Nc1nonc1/C(=N/OC(=O)c1ccccc1)NCc1ccccc1	5682887	VVDGEUQSEBNNBY-UHFFFAOYSA-N	337.339	1.960	30	50	EDEA	
N#Cc1nccnc1NCCNC(=O)c1cccc(Br)c1	301172416	KJYRFNFXFPELGI-UHFFFAOYSA-N	346.188	1.953	30	50	EDEA	
C[C@H](C(=O)N(C)C/C(O)=N/[C@@H]1CCC(O)=N[C@@H]1C1CC1)n1cccn1	328927612	XFXNJIVNHFEXPV-AXAPSJFSSA-N	347.419	1.757	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2CCc3c(nc(C)n3CCO)C2)N=N1	1875381978	MRSKLZNQAODZTQ-CQSZACIVSA-N	343.431	1.513	30	50	EDEA	
COc1ccc(S(=O)(=O)Nc2cc(N(C)C)ccc2C#N)cn1	194804079	VTJLCTDXVDJCNY-UHFFFAOYSA-N	332.385	1.829	30	50	EDEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1	4259553	NHOBLAMPHOCLPH-LICLKQGHSA-N	348.380	1.771	30	50	EDEA	
C=CCn1cc(CN2CCCN(C(=O)C3CCOCC3)CC2)cn1	1775983955	WTTMBFLNPHUIFT-UHFFFAOYSA-N	332.448	1.530	30	50	EDEA	
C=CCOn1c(=O)c(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c2ccccc21	1784388	AIHMVZSYSKZPGH-UHFFFAOYSA-N	339.307	1.825	30	50	EDEA	
O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCOCC1	100307379	ARUGZOLNXRCXPB-UHFFFAOYSA-N	328.412	1.508	30	50	EDEA	
Cc1c(CN[C@H]2CCCC[C@H]2n2cc(CO)nn2)cc(C#N)n1C	328602509	BWAMAYNRWAQXBC-DLBZAZTESA-N	328.420	1.563	30	50	EDEA	
COC1=CC2=C3C=c4ccc(OC)c(OC)c4=CN3CCC2=CC1=O	38595403	MXTLAHSTUOXGQF-UHFFFAOYSA-N	337.375	1.235	30	50	EDEA	biogenic,in-vitro
CCn1ccnc1[C@@H]1CCCCN1S(=O)(=O)N(C)C[C@@H](C)C#N	253397331	WXZLRVMEVNBRJP-KBPBESRZSA-N	339.465	1.766	30	50	EDEA	
Cc1ccnc(N2C[C@@H](COCC(=O)N(C)C)OC(C)(C)C2)c1C#N	284960935	KDJDDYTZKCYGIU-AWEZNQCLSA-N	346.431	1.350	30	50	EDEA	
C=CCN1C[C@@]2(C(=O)O)CN(C(=O)NC3CCCCC3)C[C@H]2C1=O	72469272	NWUKOWIYRRBHIC-SUMWQHHRSA-N	335.404	1.060	30	50	EDEA	
OCC#Cc1csc(CN2CCOc3ccc(CO)cc3C2)c1	828644577	GGDWZGKVUYKGCX-UHFFFAOYSA-N	329.421	1.979	30	50	EDEA	
C[Si](C)(C)C#CCNC(=O)CNS(=O)(=O)c1ccccc1F	888099675	JHXHHBNOYILRNB-UHFFFAOYSA-N	342.468	1.101	30	50	EDEA	
C=C(C)CN1CCC(NC(=O)N2CCS(=O)(=O)C[C@@H](C)C2)CC1	192178058	GEUZLXGHTQVERY-AWEZNQCLSA-N	343.493	1.103	30	50	EDEA	
CCOCC/N=C(/O)N(C)C[C@@H]1C[C@H](F)CN1c1nnc(C)o1	328631508	KNFYKSNMQOVFAM-RYUDHWBXSA-N	329.376	1.177	30	50	EDEA	
C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)CCSC)CCN2C	91644917	UZSQFKXIPSVFAN-KRWDZBQOSA-N	339.505	1.451	30	50	EDEA	
O=C([C@H]1CO1)N1CCC(O)(Cc2ccc(OC(F)(F)F)cc2)CC1	1875372663	KLJKXYYENLBTHP-CYBMUJFWSA-N	345.317	1.880	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2CCC(=O)N[C@@H]2[C@H]2CCCO2)N=N1	952882871	YSEICFHUGURTFC-IOASZLSFSA-N	332.404	1.285	30	50	EDEA	
C#CCOc1ccccc1NC(=O)N1C[C@H](C)[C@@H](N2CCOCC2)C1	188122616	VNYFSVYXTRCQTF-RDJZCZTQSA-N	343.427	1.883	30	50	EDEA	
C=CCN(c1ccc(C(=O)NCc2ccccn2)cc1)S(C)(=O)=O	5067894	HJCRCZMFKMQTIE-UHFFFAOYSA-N	345.424	1.964	30	50	EDEA	
C=CCCC(=O)N1CCC[C@@H](n2cc(C(=O)NCC(C)C)nn2)C1	12279449	HNKZKDGFPQIOTL-CQSZACIVSA-N	333.436	1.794	30	50	EDEA	
CCC[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(N)NC2=O	169298547	ULEFGRQKGOPQAF-BUIAKZPTSA-N	333.395	1.919	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2c2ccc(F)cc2)cn1	339784138	ATTIZEPUPXKTRF-GDBMZVCRSA-N	347.371	1.589	30	50	EDEA	
N#C[C@@H]1[C@H](c2cccs2)[C@H](C(N)=O)C(=O)N[C@]1(O)c1ccccc1	4831940	VVZPAAXEADGOSS-GDLHICMESA-N	341.392	1.048	30	50	EDEA	
C=C(Cl)C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)O	863419852	FHOJLKLDVISXIZ-SNVBAGLBSA-N	347.776	1.332	30	50	EDEA	
N#C[C@H]1COCCN1C(=O)[C@@H]1CCCN(C(=O)NC2CCCC2)C1	253431139	OHYYFJLENZJBAF-HIFRSBDPSA-N	334.420	1.102	30	50	EDEA	
CN1CCN(c2ccc(C/N=C(/O)N3CCC(F)(F)C3)cn2)CC1	329439155	JWGONVJQUYALBD-UHFFFAOYSA-N	339.390	1.588	30	50	EDEA	
N#Cc1c(NC[C@]2(N3CCOCC3)CCCOC2)nc2ccccn12	371735243	RJOWMMGSLBLUHW-GOSISDBHSA-N	341.415	1.499	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2cccc(C#N)c2)cn1	342056390	CWGUSPPGRUCADR-IRXDYDNUSA-N	341.390	1.634	30	50	EDEA	
C[C@]1(C(=O)NCC2CCN(Cc3c[nH]c(C#N)c3)CC2)CCCO1	826756127	YLUCKFYHSISTIP-GOSISDBHSA-N	330.432	1.784	30	50	EDEA	
COc1ccc(F)cc1[C@H](C(=O)O)N1CCn2nc(C#N)cc2C1	1529161407	IGEJPGFPKGVCER-OAHLLOKOSA-N	330.319	1.544	30	50	EDEA	
OCC#Cc1csc(CN2CC[C@@H](N3CCCCCC3)[C@H](O)C2)c1	19336562	BOPALCWRLCMXOK-RTBURBONSA-N	348.512	1.903	30	50	EDEA	
CN1C(=O)C[C@H](/N=C(/O)CNC(=O)c2ccc(C(C)(C)C)cc2)C1=O	328590149	UVFUAWJWLWZFRX-ZDUSSCGKSA-N	345.399	1.428	30	50	EDEA	
C=CCn1c(SCCCCC#N)nc2c1c(=O)n(C)c(=O)n2C	4386645	OKFUQXZGGPCEQF-UHFFFAOYSA-N	333.417	1.406	30	50	EDEA	
CCN1CCC[C@H]1CN/C(N)=N/C[C@](C)(O)c1ccc(F)cc1F	267473277	YOXNMHSTSWAPCV-GUYCJALGSA-N	340.418	1.561	30	50	EDEA	
COCCN1CC[C@@H](CNC(=O)c2cccc(C#CC(C)(C)O)c2)C1	824412406	NUTUEZDNAUKSEQ-KRWDZBQOSA-N	344.455	1.507	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)N=N1	952879265	CNDQUQGGYVPDFI-OAHLLOKOSA-N	345.447	1.107	30	50	EDEA	
C#CCCC1(CCC(=O)N2C[C@H]3C[C@H]2[C@@H]3c2ocnc2C(N)=O)N=N1	1875381942	LWODQWITVVXFEX-NTZNESFSSA-N	341.371	1.444	30	50	EDEA	
Cc1noc(C[C@@]2(O)CCCN(c3ccc(Cl)c(C#N)n3)C2)n1	886027175	MNWPYNKCYQGPNS-HNNXBMFYSA-N	333.779	1.872	30	50	EDEA	
N#Cc1occc1S(=O)(=O)N1CCC[C@H]([C@@]23CC[C@H]2CCN3)C1	2325778234	KTYSTAUQFCPWHV-HEHGZKQESA-N	335.429	1.694	30	50	EDEA	
O=C1[C@H](/N=C(/O)Cn2cc3ccccc3n2)CCN1C1CCOCC1	330127017	CZVSVYQGWFTKET-MRXNPFEDSA-N	342.399	1.773	30	50	EDEA	
COc1ccc2c(=O)n(CC(=O)NC3(C#N)CCCCC3)cnc2c1	156076568	ZIROSXSPWPKQKX-UHFFFAOYSA-N	340.383	1.748	30	50	EDEA	
C=CCNc1nc(C2CC2)nc2c1CCN(C(=O)[C@@H]1CCOC1)CC2	72458516	WTLIWXGODTVASK-CQSZACIVSA-N	342.443	1.916	30	50	EDEA	
N#CC1(C(=O)N2CC[C@H](Cc3cccc(C(N)=O)c3)C2)CCOCC1	91476155	OWUNDABWORHHBA-OAHLLOKOSA-N	341.411	1.497	30	50	EDEA	
C=CCn1cc(CN2CCC3(CC2)C[C@@H](C(=O)O)N(C(C)=O)C3)cn1	91756975	UHBSTAMZWYYBGJ-INIZCTEOSA-N	346.431	1.357	30	50	EDEA	
CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccccc1C#N)C2	91859231	WHDHJPQXHAIMQQ-GXTWGEPZSA-N	333.413	1.054	30	50	EDEA	
CCn1ccnc1[C@H]1CCCCN1S(=O)(=O)N(C)C[C@@H](C)C#N	253397346	WXZLRVMEVNBRJP-UONOGXRCSA-N	339.465	1.766	30	50	EDEA	
C[C@@H](CC#N)NC(=O)[C@@]1(F)CN(C(=O)OC(C)(C)C)CC12COC2	390832799	XBMNEMYHJRIFHE-ZBEGNZNMSA-N	341.383	1.380	30	50	EDEA	
CN(C)S(=O)(=O)NC[C@@H]1CCCN(CC#Cc2ccccc2)C1	12708714	ZXKVMHXKYKGAIB-KRWDZBQOSA-N	335.473	1.146	30	50	EDEA	
CC(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1[N+](=O)[O-]	19882062	VXZWRHYINGXEBW-CQSZACIVSA-N	333.344	1.441	30	50	EDEA	
CC(C)(C)[C@H](C#N)NC(=O)c1cccc([C@@]2(C)NC(=O)NC2=O)c1	164368956	CTYQLCCHUWGZCZ-YVEFUNNKSA-N	328.372	1.409	30	50	EDEA	
Cc1nnc2n1CCN(C1CN(C(=O)C3(C#N)CCCCC3)C1)C2	328653054	WSMZEICLNJVRQI-UHFFFAOYSA-N	328.420	1.087	30	50	EDEA	
N#Cc1c(N)nc2c(c1-c1ccc(CO)o1)CN(C(=O)C1CC1)CC2	72158537	PYCWMAYBAFTZJE-UHFFFAOYSA-N	338.367	1.582	30	50	EDEA	
N#Cc1cccc([C@@H]2CN(C(=O)Cc3ccccc3C(N)=O)CCO2)c1	372844464	CMIODQPHMFWANA-SFHVURJKSA-N	349.390	1.800	30	50	EDEA	
COc1ccc([C@@H](NC(=O)c2ccc(C#N)nc2)[C@H]2C[C@H](O)C2)cn1	220647197	KPCMGABONDWCGC-UKPHBRMFSA-N	338.367	1.599	30	50	EDEA	
Cn1cnnc1[C@@H]1C[C@@H](O)[C@@H](CNc2ncc(C#N)cc2Cl)C1	685940689	FQFHQIVKNYMPJO-DMDPSCGWSA-N	332.795	1.702	30	50	EDEA	
C=C[C@@H](N[C@H]1CCCN(Cc2ccc(F)cc2F)C1=O)C(=O)OC	253395019	DSBCIMHQZBQLRD-CABCVRRESA-N	338.354	1.773	30	50	EDEA	
C=CCC(=O)N1CCN(C(=O)Cc2cc(F)c(F)cc2F)CC1	328590309	QCHBQGIBKQPBPA-UHFFFAOYSA-N	326.318	1.893	30	50	EDEA	
C[C@@H]1[C@H](N2CCCC2)CCN1/C(O)=N/CC1([S@@](C)=O)CCC1	329533005	XQMLWVIOZOUZPB-XDEPDNQISA-N	327.494	1.760	30	50	EDEA	
CN1CCN(C(=O)[C@H]2CCCN(c3c(C#N)cccc3C#N)C2)CC1	365054320	QYYAVADTGNVEOM-KRWDZBQOSA-N	337.427	1.420	30	50	EDEA	
N#Cc1ccc(C(=O)N2CCCC[C@@H]2CCN2CCOCC2)cn1	218177091	VXMYPQWWJMSVFL-QGZVFWFLSA-N	328.416	1.670	30	50	EDEA	
N#C[C@H]1CCC[C@H]1NC(=O)Nc1nc(CN2CCOCC2)cs1	332900591	OGBXPZAMDHEVMX-DGCLKSJQSA-N	335.433	1.789	30	50	EDEA	
C#CC[C@H]1CCCN(c2nnnn2CCCN2CCCCCC2=O)C1	952880093	UDDDKEIVOMXXLR-INIZCTEOSA-N	344.463	1.706	30	50	EDEA	
C=CCN1C[C@]2(C(=O)O)CN(C(=O)CCc3ccsc3)C[C@@H]2C1=O	216916893	GUZCAXXWVKGQLU-DYVFJYSZSA-N	348.424	1.238	30	50	EDEA	
CO[C@H]1CCNC[C@H]1NC(=O)CC1=C(c2ccccc2)CCC1=O	1615696524	NFKBAUYXPZOVKX-AEFFLSMTSA-N	328.412	1.686	30	50	EDEA	
N#C[C@]12C(=O)NC(=O)[C@]1(C#N)[C@H]1C=C[C@H]2[C@H]2C=C(c3ccccc3)[C@@H]21	104284372	JIRRNDLKJLUEHF-NIDXHAAISA-N	327.343	1.808	30	50	EDEA	
C=CCCC(=O)N1C[C@@H](C(=O)O)C[C@@H](C(=O)Nc2ccc(C)nc2)C1	72127335	DSGVQMLOBKBMNN-KGLIPLIRSA-N	345.399	1.844	30	50	EDEA	
CCC(=O)NCc1cc2n(n1)CCN(Cc1cc(C#N)n(C)c1C)C2	426552013	QSMOXZNMBDOAIV-UHFFFAOYSA-N	340.431	1.444	30	50	EDEA	
C=C[C@@H]1OCC[C@H]1c1noc(CNS(=O)(=O)c2cccs2)n1	2325803521	LXMPPPUSECCRRK-ZJUUUORDSA-N	341.414	1.668	30	50	EDEA	
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)CCNS(C)(=O)=O	55270149	RIVUJJYAUYTJSQ-GJZGRUSLSA-N	326.462	1.994	30	50	EDEA	
N#Cc1cccc(CN2CC[C@H](CNC(=O)C3CCNCC3)C2)c1	67714512	LMBFAHZRQNXFPD-QGZVFWFLSA-N	326.444	1.496	30	50	EDEA	
N#Cc1cccc(S(=O)(=O)N2[C@H](C(N)=O)C[C@@H]3CCCC[C@@H]32)c1	229790211	FPHUUGNMQRMHOO-QEJZJMRPSA-N	333.413	1.365	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)Nc2ccccn2)cn1	328630963	JYVSOYUEBGZNNX-KBPBESRZSA-N	332.383	1.754	30	50	EDEA	
CC(C)(O)C#Cc1ccc([C@H]2CC(=O)NCc3nc(N)sc32)cc1	65382451	VSSSXIFLABNQEU-CYBMUJFWSA-N	341.436	2.000	30	50	EDEA	
C=CCN1CCC(NC(=O)NCc2cccc(-c3nc[nH]n3)c2)CC1	369400410	HJUYZGFELWHPME-UHFFFAOYSA-N	340.431	1.921	30	50	EDEA	
N#Cc1ccc([C@@H](O)CN2CCCN(S(=O)(=O)C3CC3)CC2)cc1	374828091	JHDLCOPQUJWCQQ-KRWDZBQOSA-N	349.456	1.092	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(c2ccc(Cl)c(C#N)n2)C1	886065371	BACJOMMHZFOORW-OAHLLOKOSA-N	332.795	1.309	30	50	EDEA	
N#Cc1cc(Cl)ccc1N1CC[C@H](S(=O)(=O)NC2CC2)C1	301780669	ITDIPZHPIKHQMD-ZDUSSCGKSA-N	325.821	1.872	30	50	EDEA	
CC1(C)OB(c2ccc(N3C[C@H](CO)OC3=O)cc2F)OC1(C)C	203539277	LYCITGUZCIFODE-LLVKDONJSA-N	337.156	1.442	30	50	EDEA	
CN(C)c1cc(N/N=C/c2ccc([N+](=O)[O-])cc2)nc(N(C)C)n1	4551028	BXFWSQVGRWQEEJ-MHWRWJLKSA-N	329.364	1.963	30	50	EDEA	
C#CC1(O)CCN(C(=O)Nc2cc3c(cc2F)CCNC3=O)CC1	2325769892	LRFGKXWLDDAPHT-UHFFFAOYSA-N	331.347	1.104	30	50	EDEA	
C#CCn1c(C(=O)N2CCO[C@@H](c3nn[nH]n3)C2)cc2ccccc21	2325810107	PQTKPERSOUPVBQ-OAHLLOKOSA-N	336.355	1.001	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H]2CCc3nnc(C4CC4)n3C2)N=N1	2325891541	NMMROJXSKWBQKI-CYBMUJFWSA-N	326.404	1.800	30	50	EDEA	
CS[C@H](C)C/N=C(/O)NC1CCN(c2nccn(C)c2=O)CC1	328627253	FXXGFYIXANBCED-LLVKDONJSA-N	339.465	1.004	30	50	EDEA	
CCn1cnnc1[C@H]1CN(Cc2ccc(C#N)cc2OC)CCO1	328630522	JLEGXBMCRUCNAR-MRXNPFEDSA-N	327.388	1.752	30	50	EDEA	
O=C1[C@H](/N=C(/O)N2CCC[C@@H]2[C@H]2CCCO2)CCN1CC(F)(F)F	328877227	KLJMQOCHNDLDPF-IJLUTSLNSA-N	349.353	1.707	30	50	EDEA	
CO[C@H]1C[C@@H](C(N)=O)N(Cc2cccn2Cc2ccccc2C#N)C1	284518352	IQHLSLFFDSMGIF-ROUUACIJSA-N	338.411	1.483	30	50	EDEA	
CN(C)C(=O)COC[C@@H]1CN(c2cccc(C#N)n2)CC(C)(C)O1	285173539	VBTCIPXHVVMBJX-AWEZNQCLSA-N	332.404	1.042	30	50	EDEA	
Cc1nc(C#N)cc(N[C@H]2C[C@@H](NC(=O)c3n[nH]cc3Cl)C2)n1	1875405585	KFKZYFNGQOEGCG-DTORHVGOSA-N	331.767	1.406	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@@H]2CCO[C@H]2c2cnn(C)c2)N=N1	952882603	WBHNUNXEOMYZAE-XJKSGUPXSA-N	329.404	1.970	30	50	EDEA	
CC(=O)Nc1ccc(S(=O)(=O)CC/C(C)=N/NC(N)=S)cc1	12343271	AXTIWWVSEPQDNJ-CXUHLZMHSA-N	342.446	1.018	30	50	EDEA	
Cc1c(C#N)c(N2CCN(CCn3cncn3)CC2)nc2ccccc12	1857708816	OVKIGVHIGWIKGP-UHFFFAOYSA-N	347.426	1.829	30	50	EDEA	
C(=N/n1cnnc1)\c1ccc(Sc2nnnn2-c2ccccc2)o1	22147510	PLHGWBMOVBTDBN-CAOOACKPSA-N	338.356	1.880	30	50	EDEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)NCc2ccco2)cn1	328622293	BBGAZRLSLFQOAA-KBPBESRZSA-N	335.383	1.629	30	50	EDEA	
CCc1nnc(N2CCO[C@@H](c3nncn3C)C2)c(C#N)c1CC	328621274	HROCFDHTJPFNSY-CQSZACIVSA-N	327.392	1.179	30	50	EDEA	
COCC1(C)CCN(/C(O)=N/C[C@H]2CCCS(=O)(=O)C2)CC1	329385551	SBBXJPRSJBJAJT-CYBMUJFWSA-N	332.466	1.474	30	50	EDEA	
N#CCc1ccc(OC[C@@H](O)CN2CCC[C@H]2Cn2cncn2)cc1	257365357	OZBBZYXSDQGPLF-IRXDYDNUSA-N	341.415	1.248	30	50	EDEA	
CN(CC(=O)O)C[C@@H]1CN(c2nc3c(cc2C#N)CCCC3)CCO1	262166834	UISCXTVPLHJHRA-OAHLLOKOSA-N	344.415	1.054	30	50	EDEA	
N#Cc1cc(F)c(S(=O)(=O)N2CCO[C@H](C3CC3)C2)c(F)c1	375332050	NHZWYXLZUFILTI-ZDUSSCGKSA-N	328.340	1.636	30	50	EDEA	
C=CCN(CC(=O)O)S(=O)(=O)c1nc(C)oc1-c1ccccc1	1875335806	HYIZKKGXGAKJDN-UHFFFAOYSA-N	336.369	1.911	30	50	EDEA	
C=C(Cl)C[C@@H](N)C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21	876568114	JIMBLWAIHFDQKH-NEPJUHHUSA-N	328.821	1.491	30	50	EDEA	
CC(C)(C)C#CC(=O)N1C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1	1776004083	NGCNGAJLVVBVSM-QZTJIDSGSA-N	326.440	1.666	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H](CC(F)(F)F)C(=O)O	275354938	WTTXQJOLTOPMIP-VIFPVBQESA-N	336.291	1.551	30	50	EDEA	
N#Cc1nc(N)n(CC(=O)N2CCC(Cc3ccccc3)CC2)c1C#N	193002871	JKJCKVAMPFQDMV-UHFFFAOYSA-N	348.410	1.690	30	50	EDEA	
NC(=S)N/N=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1	2325809481	AEVUSCCMIGECQF-RQZCQDPDSA-N	344.352	1.981	30	50	EDEA	
COc1cccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OC	100795440	WPWDQIRTWNQAJX-DCHIIOCASA-N	326.352	1.845	30	50	EDEA	
COc1ccc(N=C(O)N2CCN3CCOC[C@H]3C2)c2cccnc12	328587455	VGDKJLHCQLRIAC-CYBMUJFWSA-N	342.399	1.805	30	50	EDEA	
C=CCN1C[C@@]2(C(=O)O)CN(Cc3ccc(F)c(OC)c3)C[C@H]2C1=O	72426241	LULCCXNEOQDGCA-UGSOOPFHSA-N	348.374	1.365	30	50	EDEA	
Cc1nnc(N2CCC(c3ccnn3CCO)CC2)c(C#N)c1C	241587914	OYCLQUITBDNYGU-UHFFFAOYSA-N	326.404	1.538	30	50	EDEA	
Cc1[nH]c(=O)c(C#N)cc1-c1ncnn1-c1ccc2c(c1)OCCO2	91848974	SEKKAKVDWPVKIX-UHFFFAOYSA-N	335.323	1.574	30	50	EDEA	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1O	252428452	FPTBVGCSCOBTBZ-AIPNTVIQSA-N	338.363	1.788	30	50	EDEA	
C=CCN(Cc1ccccc1OC)C(=O)[C@@H]1NCCc2nc[nH]c21	952960966	QCPLIZJONMNRBB-QGZVFWFLSA-N	326.400	1.820	30	50	EDEA	
N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12	169312174	PUOOCZVRHBHJRS-NSHDSACASA-N	344.321	1.724	30	50	EDEA	in-vitro
CC1(C)OB(c2ccc(S(=O)(=O)n3cccn3)cc2)OC1(C)C	169955852	OACLVVBLTNYIEP-UHFFFAOYSA-N	334.206	1.419	30	50	EDEA	
C#CCCC1(CCNC(=O)Cn2c(O)nc3ccccc3c2=O)N=N1	2325893519	BLZGVVXRSHWYAC-UHFFFAOYSA-N	339.355	1.184	30	50	EDEA	
C=CCN1C(=S)N(c2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21	1236224	RKLMPWGQJFBBBL-QWHCGFSZSA-N	326.418	1.584	30	50	EDEA	
C[C@H]1CN(S(=O)(=O)c2cc(Br)cc(C#N)c2)CCN1	237692816	VLMBQQKOSUUIEQ-VIFPVBQESA-N	344.234	1.303	30	50	EDEA	
C[C@H](C#N)CN(c1ncnc2c1ncn2C[C@@]1(O)CCOC1)C1CC1	888097954	VILNRCHYKBTNMQ-PXAZEXFGSA-N	342.403	1.106	30	50	EDEA	
N#Cc1ccc(C(=O)N[C@H]2COCC[C@@H]2OCc2ccccn2)cn1	1565505787	RIVXMLNBYHJSMZ-IRXDYDNUSA-N	338.367	1.452	30	50	EDEA	
N#Cc1cc(F)cc(C(=O)N2CCN3[C@@H](C4CC4)COC[C@H]3C2)c1	1529154885	LEQPKTKQEJYQCQ-IAGOWNOFSA-N	329.375	1.633	30	50	EDEA	
COc1ccc(C(=O)N2CCCN(c3cccc(C#N)n3)CC2)cn1	1772805950	RVOTTYFTXXTLFI-UHFFFAOYSA-N	337.383	1.709	30	50	EDEA	
Cc1c([C@H]2[C@H](NCc3ccc(F)c(C#N)c3)CC(=O)N2C)cnn1C	328627367	MSRYTLBTZPOKBU-AEFFLSMTSA-N	341.390	1.801	30	50	EDEA	
CNC(=O)[C@@H](C#N)C(=O)c1csc(-c2ccc3c(c2)CCN3C)n1	241439827	NMMRLRLKGVTNGI-LBPRGKRZSA-N	340.408	1.871	30	50	EDEA	
Cc1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)nn1CCC#N	271062631	LPMWCZITGPIRAV-UHFFFAOYSA-N	348.384	1.533	30	50	EDEA	
C[C@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC[S@@]1=O	1875259934	YEMSRYPBGXTPRG-RZFZLAGVSA-N	346.456	1.149	30	50	EDEA	
CC1(C)OB(c2ccc(NC(=O)N3CCOCC3)cc2)OC1(C)C	169745879	NPVFWSDIINWNDP-UHFFFAOYSA-N	332.209	1.850	30	50	EDEA	
C[C@H](CC#N)N(C)S(=O)(=O)NCc1nc2ccccc2n1C1CC1	252494978	OJQRTHFJFCPDEM-GFCCVEGCSA-N	347.444	1.940	30	50	EDEA	
CN1CCC(OCC(=O)N2CCC[C@@](C#N)(c3ccccn3)C2)CC1	824791552	CLOIPYYTFNLUMU-IBGZPJMESA-N	342.443	1.576	30	50	EDEA	
CN1CCO[C@@H](CCNC(=O)c2ccc(C#CC(C)(C)O)cc2)C1	67433683	RJRDOJUXFGHWTE-KRWDZBQOSA-N	330.428	1.260	30	50	EDEA	
COc1nccc(NCc2cc(N3CCOCC3)ncn2)c1C#N	72421058	WFXQLVIYGCNGOP-UHFFFAOYSA-N	326.360	1.201	30	50	EDEA	
C[C@H]1CC(C(=O)NS(=O)(=O)c2cccc(F)c2C#N)C[C@H](C)O1	160021738	SHSPIVPGIBKKBI-UWVGGRQHSA-N	340.376	1.706	30	50	EDEA	
CCNC(=O)[C@H]1CCN(C(=O)Nc2ccc(OCC)c(C#N)c2)C1	299795410	MBHOCTHMQLSHTB-LBPRGKRZSA-N	330.388	1.947	30	50	EDEA	
CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NC(=O)Nc2cccc(C#N)c2)C1	826791762	DYVQDNFBFABNCZ-ZIAGYGMSSA-N	346.387	1.660	30	50	EDEA	
N#CCCN(CC(F)(F)F)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1	170612145	NTWWVOVBEOXGCT-UHFFFAOYSA-N	348.306	1.323	30	50	EDEA	
Cc1cc(CC/N=C(/O)N2CCN3CCOC[C@H]3C2)cc(C)c1O	328594608	YDRMXJPRDIXSEM-MRXNPFEDSA-N	333.432	1.482	30	50	EDEA	
C#CCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21	528854	CACGMTLDFMEITO-FQEVSTJZSA-N	349.342	1.856	30	50	EDEA	
CCc1nnc2n1CCN(C1CN(C(=O)c3ccc(C#N)cc3)C1)C2	328627847	GQGZZWJEMHVXAC-UHFFFAOYSA-N	336.399	1.052	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/Cc2cc(F)ccc2F)CCO1	328620593	HBVAFQXVAMZYAG-ZDUSSCGKSA-N	337.330	1.581	30	50	EDEA	
N#Cc1ccccc1CN1CCC(CNC(=O)c2cccnn2)CC1	67460375	UYEDFKBMBZTOSM-UHFFFAOYSA-N	335.411	1.990	30	50	EDEA	
COCCN1CN(/C(O)=N/[C@H](C2CCCC2)C(F)(F)F)CC1=O	330429235	HOPRULFGKPZUFP-GFCCVEGCSA-N	337.342	1.770	30	50	EDEA	
N#Cc1cccnc1N1CCN(C2Cc3ccccc3C2)C[C@@H](O)C1	97632162	QCFKRRJRSJNNPA-LJQANCHMSA-N	334.423	1.604	30	50	EDEA	
COC1(OC)[C@H](/C=C\c2ccccc2)[C@](C#N)(C(N)=O)C1(OC)OC	261490456	JEHHRLUBZJFHPL-RGDVIUMGSA-N	346.383	1.303	30	50	EDEA	
CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)CNC(=O)O3)s1	820608324	RRCWRESINWARIC-UHFFFAOYSA-N	334.441	1.945	30	50	EDEA	
C=CCN(Cc1ccccc1)S(=O)(=O)CCCCS(N)(=O)=O	952883398	MWDLIHINBUCBJE-UHFFFAOYSA-N	346.474	1.073	30	50	EDEA	
N#C[C@@H](NC(=O)[C@@H]1CCS1(=O)=O)c1ccc(Cl)c(Cl)c1	1875368185	XRXNFKCKDMSQQL-MNOVXSKESA-N	333.196	1.861	30	50	EDEA	
Cc1nc(C(=O)NC[C@@H]2CC(=O)N(C)[C@H]2c2ccncc2)ccc1C#N	886031786	YTZRKCNXEOVARO-YJBOKZPZSA-N	349.394	1.606	30	50	EDEA	
COc1ccc(OC)c(/C=N/n2cnnc2-n2nc(C)cc2C)c1	434837	RVHZPDCQBJSBAT-GIJQJNRQSA-N	326.360	1.980	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cnccc2N2CCOCC2)N=N1	2325891337	APRXANFYMSTRPB-UHFFFAOYSA-N	327.388	1.614	30	50	EDEA	
C=C(C)Cn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C	287552	LFAGYQJEMIXILS-UHFFFAOYSA-N	331.420	1.390	30	50	EDEA	
N#Cc1ccc([C@H](NCC(=O)N2CCc3ccccc32)C(N)=O)cc1	115599132	YNTPZIHZQPVIEG-SFHVURJKSA-N	334.379	1.264	30	50	EDEA	
Cc1cc(C)n(C2CN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)n1	65386328	RXCWZGYIMKOUFU-UHFFFAOYSA-N	327.384	1.912	30	50	EDEA	
C[C@H](C[C@@H]1CCCO1)/N=C(/O)N[C@@H]1CCCC[C@H]1NS(C)(=O)=O	330694005	CPNJTGIMEZQYIF-XJFOESAGSA-N	347.481	1.308	30	50	EDEA	
CC(C)n1cc([C@]2(O)CCN(C(=O)c3cccc(C#N)c3)C2)nn1	284939493	WNSWMIFNUQIFPP-KRWDZBQOSA-N	325.372	1.464	30	50	EDEA	
N#Cc1c(N)nc2c(c1-c1ccc(C#CCCO)cc1)C[C@H](N)CC2	71721449	OBVGUJVUHOFOJW-OAHLLOKOSA-N	332.407	1.752	30	50	EDEA	
CN1CCN(CC[C@@H]2CCCCN2C(=O)c2ccc(C#N)nc2)CC1	243901843	BEQSFGURVJGKFF-SFHVURJKSA-N	341.459	1.585	30	50	EDEA	
C=CCc1cc(C)cc(OC)c1OCc1cc(=O)n(C)c(=O)n1C	195572968	BGOVXAOFGAKBLZ-UHFFFAOYSA-N	330.384	1.709	30	50	EDEA	
C[C@@H]1CN(Cc2ccc(C#N)c(F)c2)C[C@H]1C(=O)N1CCOCC1	408473603	CGCAYDWFPSYOMQ-CZUORRHYSA-N	331.391	1.624	30	50	EDEA	
N#Cc1cnn2c(=O)nc(SCC3([C@@H]4CCCCO4)CC3)[nH]c12	2325783671	SIABQPHZXFEWOH-NSHDSACASA-N	331.401	1.731	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O	253433024	QXBMLQIHNXCSFT-XEZPLFJOSA-N	342.395	1.769	30	50	EDEA	
N#Cc1c(CN2CCC[C@](O)(Cn3ccnn3)C2)cn2ccccc12	284667092	WTJWOGKRNWPQJV-GOSISDBHSA-N	336.399	1.430	30	50	EDEA	
C=C(C)COc1cccc(C(=O)N[C@@H]2COCC[C@@H]2OCC(N)=O)c1	223896570	GZRZXWVTXSIENG-CVEARBPZSA-N	348.399	1.031	30	50	EDEA	
C=CC[C@]1(C(=O)O)CCCN(C(=O)CN(C)Cc2ccccn2)C1	91644027	RAVUXXZFMCJXOB-SFHVURJKSA-N	331.416	1.783	30	50	EDEA	
C=CC[C@@]1(CO)CCCN(S(=O)(=O)N2CCC(COC)CC2)C1	91551934	LZOJYSBSXNIHKV-MRXNPFEDSA-N	346.493	1.240	30	50	EDEA	
N#CC1(c2ccc(C(=O)N3C[C@@H]4COCC[C@]4(C(N)=O)C3)cc2)CC1	952850404	MEXLLKHVXNLLGV-BEFAXECRSA-N	339.395	1.206	30	50	EDEA	
Cc1nc(C(=O)NC[C@@H]2CCCO[C@H]2c2cnn(C)c2)ccc1C#N	888078158	SARISQBZQDDEDU-WMLDXEAASA-N	339.399	1.893	30	50	EDEA	
C[C@H](C[S@](C)=O)N(C)S(=O)(=O)c1ccc(C#N)cc1Cl	185770021	XWGIFKNWHUFFRR-HOGDKLEQSA-N	334.850	1.599	30	50	EDEA	
OCC#Cc1csc(CN2CCN3[C@H](COC[C@H]3C3CC3)C2)c1	1615738218	MUFCKTXUDSQSPI-WMZOPIPTSA-N	332.469	1.387	30	50	EDEA	
CCOc1cc(/C=N/C(=S)Nc2nnc(C)c(O)n2)ccc1O	5401691	BFDGVGIUQIAZHC-VIZOYTHASA-N	333.373	1.806	30	50	EDEA	
C=CCN1CC[C@H](Nc2ccccc2C(=O)N2CCC[C@@H](O)C2)C1=O	253420082	SJYXRAPPWYCRIA-PBHICJAKSA-N	343.427	1.482	30	50	EDEA	
CN1CCC[C@@H]1C(=O)N1CCN(Cc2ccc(F)cc2C#N)CC1	162381224	YDMYDZAXGMNPKT-QGZVFWFLSA-N	330.407	1.436	30	50	EDEA	
C[C@H](/N=C(/NCCc1ccccn1)N1CCC[C@@H](O)C1)[C@H]1CCCO1	252507083	XSAUAIPCDGAOIP-CGTJXYLNSA-N	346.475	1.594	30	50	EDEA	
COc1cc(OC)c(N2C[C@@H](C(=O)NCC#N)CC2=O)cc1Cl	364078582	PXZAJSBSJDJTSI-VIFPVBQESA-N	337.763	1.350	30	50	EDEA	
CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NC[C@H](C)C#N	176595289	CAJYVYLZOXCFMW-HWPZZCPQSA-N	330.363	1.630	30	50	EDEA	
O=C1O[C@@H](CN2CCOCC2)CN1/N=C/c1ccccc1[N+](=O)[O-]	43764000	PCYAMVONOKWOLP-WFSQQTBHSA-N	334.332	1.082	30	50	EDEA	in-vitro
Cc1ccc(C#N)c(N2CCC[C@H](C(=O)NCc3ccnn3C)C2)n1	365772819	SNGMSOKKADZDKL-HNNXBMFYSA-N	338.415	1.528	30	50	EDEA	
CCN(C[C@H](C)C#N)S(=O)(=O)N1CCN(c2ccccc2)CC1	225703303	MJMJEBUPWBCJOB-OAHLLOKOSA-N	336.461	1.535	30	50	EDEA	
COc1ccc(CN2CC[C@](O)(c3cn(C(C)C)nn3)C2)cc1C#N	285405026	GGWZJKIQQFVNBC-GOSISDBHSA-N	341.415	1.833	30	50	EDEA	
C=CCn1c(SCCn2cnnc2C)nnc1C1CCNCC1	426693815	QYEXWEKKCBPCQX-UHFFFAOYSA-N	333.465	1.623	30	50	EDEA	
N#Cc1cccc(CS(=O)(=O)NC[C@H]2CCc3nccn3C2)c1	275298506	MPVMSJHTNDBREO-OAHLLOKOSA-N	330.413	1.437	30	50	EDEA	
CCOc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1	984857	HGHCZAAUZKUWFF-UDPFGDFPSA-N	335.385	1.872	30	50	EDEA	
C=C(C)CNC(=O)[C@@H]1CCCN(C2CCN(C(=O)C3CC3)CC2)C1	12459258	ORSZQGUXIFHWKZ-MRXNPFEDSA-N	333.476	1.792	30	50	EDEA	
COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)ccc1O	19790280	SGOAHANFJXQBPY-OAHLLOKOSA-N	334.372	1.247	30	50	EDEA	
C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1OC)CC(=O)N2	4944307	IEHWUNXTIMAELR-LLVKDONJSA-N	341.392	1.978	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C=C[C@@H](O4)[C@H]3C2)c(Cl)c1	428190402	IYCKDCMVAIPPSR-ZMJPVWNMSA-N	336.800	1.786	30	50	EDEA	
COCC[C@@](C)(C#N)NS(=O)(=O)c1cc(OC)ccc1OC	253395166	PGZHZULUOGPIAH-AWEZNQCLSA-N	328.390	1.301	30	50	EDEA	
C=CC[C@]1(CO)CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C1	91746920	XBNKFGVDPHSALP-INIZCTEOSA-N	338.429	1.125	30	50	EDEA	
N#Cc1cccc(CC(=O)N[C@H]2CCOC[C@H]2Nc2ccncn2)c1	952888430	HUBAORKHFPLRAZ-JKSUJKDBSA-N	337.383	1.277	30	50	EDEA	
CN(C(=O)CN1CCOC[C@@H]1[C@H]1CCC[C@H]1O)C1(C#N)CCCCC1	408043510	PNBBPOGONGPIGN-BRWVUGGUSA-N	349.475	1.533	30	50	EDEA	
CCc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1C#N	5238899	PXVRXPQNLATAOC-UHFFFAOYSA-N	342.424	1.655	30	50	EDEA	
CN1C(=O)c2ccc(S(=O)(=O)N(C)[C@](C)(C#N)C3CC3)cc2C1=O	252485699	HBTNWJXZUVMFDW-MRXNPFEDSA-N	347.396	1.225	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2cn(C3CC3)c(=O)nc2O)N=N1	2325886361	RITHCMUDZKVIRG-UHFFFAOYSA-N	329.360	1.256	30	50	EDEA	
COc1cccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c1O	4947123	MMOIGPFXJOLRFW-VXLYETTFSA-N	329.360	1.473	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3CC)n(C)c1=O	10335614	OJNIJOFQZMRIPH-UHFFFAOYSA-N	344.419	1.325	30	50	EDEA	
C=CCn1nc(C(=O)O)c2c1CC[C@@H](N(C)Cc1noc(CC)n1)C2	67788907	SZPDSHUWGSCSFJ-LLVKDONJSA-N	345.403	1.702	30	50	EDEA	
CN(C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1)c1cccc(C#N)c1	143675085	JQPOZWHEVRZRIN-HNNXBMFYSA-N	334.379	1.965	30	50	EDEA	
C=CCn1c(COCC)nnc1N1CCN(c2ncccn2)CC1	253398248	RCRVCRQPTNREGR-UHFFFAOYSA-N	329.408	1.117	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC[C@H](C(=O)NCC(F)(F)F)C2)N=N1	952883344	ZAINFXKRILSGKP-NSHDSACASA-N	344.337	1.869	30	50	EDEA	
CN1C(=O)CC[C@H](CNc2nccc(C#N)n2)[C@H]1c1nccn1C	886093759	GTBNJNQCGUBOLP-RISCZKNCSA-N	325.376	1.103	30	50	EDEA	
CC1(C)OB(c2cnc(Cl)c(N3C(=O)CCC3=O)c2)OC1(C)C	169955962	JPDWOBYUSLXGKX-UHFFFAOYSA-N	336.584	1.688	30	50	EDEA	
CS(=O)(=O)Nc1cccc(-c2noc(C3(C#N)CCNCC3)n2)c1	2325853423	PBSPDWGXKJDJIL-UHFFFAOYSA-N	347.400	1.253	30	50	EDEA	
C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)OCC	1057028	GVONEXCQCPEQNQ-UHFFFAOYSA-N	339.446	1.749	30	50	EDEA	
COC1(CO)CCN(C(=O)[C@@]2(C#N)CCc3ccccc3C2)CC1	365213919	ACCJDKWRBPCNQJ-SFHVURJKSA-N	328.412	1.685	30	50	EDEA	
N#Cc1ccccc1N1CCC[C@H](Nc2cncc(OCCO)n2)C1	376968198	PNOOKZQXDYNGNO-HNNXBMFYSA-N	339.399	1.800	30	50	EDEA	
Cc1nc(-c2ncc(C(=O)N3CCC[C@H](C#N)C3)c(O)n2)cs1	92061609	NMWXFHOPWCFLRO-SNVBAGLBSA-N	329.385	1.990	30	50	EDEA	
Cn1cnnc1C[C@]1(O)CCCN(CCOc2ccccc2C#N)C1	888077213	SOINCCUCBNQUDE-GOSISDBHSA-N	341.415	1.135	30	50	EDEA	
CC[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1ccccc1C#N	17993005	UWZDPNQYSIIYKZ-LLVKDONJSA-N	329.385	1.733	30	50	EDEA	
CO[C@H]1CCCC[C@@H]1/N=C(/O)N1CCO[C@H](CN(C)CC(=N)O)C1	331263897	FSGBIFRXPNHNMP-RDBSUJKOSA-N	342.440	1.026	30	50	EDEA	
C=CC[C@H]1NC(=O)N(c2nnn(Cc3ccccc3F)c2C)C1=O	1120089870	ARBRVKBAVATKKA-CYBMUJFWSA-N	329.335	1.775	30	50	EDEA	
CC(C)(C)c1ncc(/C=C/C(=O)NS(=O)(=O)CCC#N)s1	253425493	UGDSDZQXKCRGES-AATRIKPKSA-N	327.431	1.813	30	50	EDEA	
N#Cc1cccc(C(=O)N[C@H]2CCN(Cc3cscn3)C[C@@H]2O)c1	1565529827	WDZRDCPCSBNUGX-HOTGVXAUSA-N	342.424	1.380	30	50	EDEA	
COc1cc(OC)c(C(=O)O/N=C(\N)c2ccncc2)cc1OC	4270865	KSSZDYAYBICLHP-UHFFFAOYSA-N	331.328	1.585	30	50	EDEA	
Cc1c(C#N)c(N2CC[C@@H](CS(N)(=O)=O)C2)nc2ccccc12	1857680452	IYDIBPRWGOWMQK-GFCCVEGCSA-N	330.413	1.530	30	50	EDEA	
C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)OC[C@@H](C)O	2569927	GLQNPYLKSCFVPO-GFCCVEGCSA-N	336.340	1.500	30	50	EDEA	
CN1CCC(N2CCC(/N=C(/O)N(C)Cc3ccon3)CC2)CC1	329725968	BZRFTTHKTDJLHR-UHFFFAOYSA-N	335.452	1.579	30	50	EDEA	
Cc1ccccc1OCC(=O)NS(=O)(=O)c1cccc(F)c1C#N	160084448	YANGDJLCJGTEOS-UHFFFAOYSA-N	348.355	1.890	30	50	EDEA	
C#CCNC(=O)CCN1CC[C@@H](Oc2cccnc2N2CCCC2)C1	296082612	WANUMBVTACZPFZ-MRXNPFEDSA-N	342.443	1.274	30	50	EDEA	
CC(=O)N[C@H]1C[C@H](c2nnc(COc3cccc(F)c3C#N)n2C)C1	243914682	BJJABFZVULOPMB-HAQNSBGRSA-N	343.362	1.787	30	50	EDEA	
N#Cc1c[nH]c(=O)n(CC(=O)[C@@H]2CCC[C@@H](C(F)(F)F)C2)c1=O	629186025	NGLKKVLBTAYABF-PSASIEDQSA-N	329.278	1.346	30	50	EDEA	
C=C[C@@](C)(CCOC)C(=O)N[C@@H]1CCN(c2nc(C)cc(O)n2)C1	952882241	JQIGPHOBICOISA-DYVFJYSZSA-N	334.420	1.414	30	50	EDEA	
CN(C)c1cc(C#N)cc(C(=O)N(CC(N)=O)c2ccc(F)cc2)c1	1875338575	CKTKBZOCVDHVLD-UHFFFAOYSA-N	340.358	1.895	30	50	EDEA	
N#CC1(NC(=O)CN2CCC[C@H]2c2nccc(=N)[nH]2)CCCCC1	1875367487	HQSLXWTVDDETDH-ZDUSSCGKSA-N	328.420	1.369	30	50	EDEA	
CCCn1c(=O)c(C(=O)OCC)c([C@H](C#N)C(N)=O)c2ccccc21	169483826	HSIQUNOUNOIFBP-LBPRGKRZSA-N	341.367	1.681	30	50	EDEA	
Cc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	1579540	SOGPPWOOSMJVHA-OQLLNIDSSA-N	335.341	1.921	30	50	EDEA	
CN1CCC[C@]2(CO)CCN(S(=O)(=O)c3ccc(C#N)cc3)C[C@@H]12	1704341664	YEVLIZPNZVVGOB-IAGOWNOFSA-N	349.456	1.026	30	50	EDEA	
C=CCN(C(=O)c1cc(C)c(CC)nc1O)[C@@H]1CCS(=O)(=O)C1	930378198	HOWVXFYXOGNBHB-GFCCVEGCSA-N	338.429	1.473	30	50	EDEA	
C=CCN(Cc1ccc(F)cc1)C(=O)CCn1ccc(=O)[nH]c1=O	55228156	YYKDCGHKXAPWQI-UHFFFAOYSA-N	331.347	1.281	30	50	EDEA	
CN1CCC[C@@]2(CCN(S(=O)(=O)c3cccc(C#N)c3)C2)C1=O	67784410	QSPJOOVECKHJNO-INIZCTEOSA-N	333.413	1.191	30	50	EDEA	
N#Cc1ccc(C(=O)NC[C@@H]2C[C@H](F)CN2c2cccnn2)cc1	328624235	CHQZNFOVTATVDH-GJZGRUSLSA-N	325.347	1.695	30	50	EDEA	
Cn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2ccc3nncn3c2)cn1	328633944	SXFJOZMJQPGCPI-DZGCQCFKSA-N	326.360	1.688	30	50	EDEA	
N#C[C@@H]1CN(S(=O)(=O)CC2CC2)C[C@@]12C(=O)Nc1ccccc12	253392824	WXHCSSNOIUHOLY-MLGOLLRUSA-N	331.397	1.072	30	50	EDEA	
CCn1cnnc1C1CCN(C/C(O)=N/CC(=O)N2CCCC2)CC1	328926871	WRHGNHXDJXOJST-UHFFFAOYSA-N	348.451	1.056	30	50	EDEA	
Cn1cc([C@H]2CN(c3c(Cl)cccc3C#N)C[C@@H]2C(N)=O)cn1	284801395	MKWUSIIEHLJJRQ-OLZOCXBDSA-N	329.791	1.650	30	50	EDEA	
Cc1nccn1C[C@H]1CCCN1CC(=O)NCc1cccc(C#N)c1	371875176	YXKNGEHTSJOXHX-GOSISDBHSA-N	337.427	1.844	30	50	EDEA	
Cc1oc(C#N)cc1C(=O)N(C)[C@H]1CCN(C2CCN(C)CC2)C1	373899692	LINIMHWHKVOBJJ-HNNXBMFYSA-N	330.432	1.700	30	50	EDEA	
N#Cc1cc(Br)cc(S(=O)(=O)N2CC[C@@H](N)C2)c1	237986366	LRGNNDFMVUJOPD-SNVBAGLBSA-N	330.207	1.042	30	50	EDEA	
C=CCN1CC[C@@]2(CCC1=O)CN(c1cc(C#N)ccn1)CCN2C	91452671	WVSFDBWUFXMBQC-IBGZPJMESA-N	339.443	1.642	30	50	EDEA	
CCOC(=O)c1ccc(NN=C(C(=O)N2CCCC2)C(N)=S)cc1	254630673	ZDZRBTBCLFUKKV-UHFFFAOYSA-N	348.428	1.540	30	50	EDEA	
Cc1cc(O)nc(CCNC(=O)c2ccc(C#CC(C)(C)O)cc2)n1	952974172	ZHJMQEVTNBENKJ-UHFFFAOYSA-N	339.395	1.586	30	50	EDEA	
C=CCn1c(-c2cnccn2)nnc1S(=O)(=O)C[C@H]1CCCCO1	170617112	JFLBFVJZVZDJEJ-GFCCVEGCSA-N	349.416	1.264	30	50	EDEA	
C#CCn1cc(CN(C)S(=O)(=O)c2cc(C)ccc2OC)cn1	225674907	HNSZRYDTROWQIV-UHFFFAOYSA-N	333.413	1.654	30	50	EDEA	
COc1cc(CNC[C@@H]2CCO[C@@H]2c2n[nH]c(C)n2)ccc1C#N	922407104	LFISDPSLQVOWHF-HOCLYGCPSA-N	327.388	1.861	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H](Cc2cccc(C)n2)C(=O)O)N=N1	2325900585	AVTOHFMDDRZXPT-CQSZACIVSA-N	328.372	1.858	30	50	EDEA	
N#Cc1cnn2c(O)cc(CN3CCCC[C@H]3[C@H]3CCCO3)nc12	1473884337	GTIPTQDJNWRBGN-LSDHHAIUSA-N	327.388	1.840	30	50	EDEA	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)O)cc1OC	283272	ISVQVQREDUSYIZ-CQSZACIVSA-N	335.312	1.073	30	50	EDEA	
C=CCNC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	2959801	CUNDFLYNFRHYRJ-UHFFFAOYSA-N	332.809	1.417	30	50	EDEA	
CC[C@H](C)N(CC#Cc1ccccc1)C(=O)c1cc(=O)[nH]c(=O)[nH]1	55414779	MKZFSAZVHUVJCC-ZDUSSCGKSA-N	325.368	1.356	30	50	EDEA	
CS(=O)(=O)OC[C@@H]1CCc2ccccc2[C@@H]1COS(C)(=O)=O	101138312	GCZKSJLLYYMJTN-GXTWGEPZSA-N	348.442	1.285	30	50	EDEA	
C=CCn1cc(CN2CCN(c3ncccc3C(N)=O)CC2)c(C)n1	55402061	YJPMTZPHDTZYNC-UHFFFAOYSA-N	340.431	1.194	30	50	EDEA	
C#C[C@H](NC(=O)NC1CCN(S(=O)(=O)C(C)C)CC1)C(C)C	252507459	WMHTUVSPLNQQAD-AWEZNQCLSA-N	329.466	1.146	30	50	EDEA	
COc1cc(C#N)ccc1OCCN1CCOC[C@@H]1[C@@H]1CCC[C@@H]1O	284781023	LLPHSFQMPFFNMO-BBWFWOEESA-N	346.427	1.807	30	50	EDEA	
N#C[C@H]1CN(C(=O)c2cncn2-c2ccc(F)cc2)CCN1C1CC1	370974417	UAJJPLSDCNQVJA-INIZCTEOSA-N	339.374	1.824	30	50	EDEA	
Cc1oc(C#N)cc1C(=O)NC[C@H]1C[C@@H](O)CN1Cc1ccccc1	241634597	PNRCYLOBXDIBRN-HZPDHXFCSA-N	339.395	1.825	30	50	EDEA	
O=[S@@+]1(O)C[C@@H]2[C@H](C1)NC(=S)N2CCc1cc2ccccc2[nH]1	334158462	PLKGURMFSYISEV-UONOGXRCSA-P	336.462	1.624	30	50	EDEA	
Cc1cccc2c1OCC[C@@H]2Nc1c(C#N)c(=O)n(C)c(=O)n1C	302781303	SBTTWRPPYYFYLI-ZDUSSCGKSA-N	326.356	1.200	30	50	EDEA	
C#CCCC1(CCNC(=O)c2n[nH]c(C3CCN(C)CC3)n2)N=N1	2325891496	KQVOHBRUMICXSV-UHFFFAOYSA-N	329.408	1.309	30	50	EDEA	
C=CCNC(=O)[C@@H](C#N)C(=O)[C@@H]1COc2ccc(Br)cc21	136622980	JGGHKGGYQADKAE-NWDGAFQWSA-N	349.184	1.936	30	50	EDEA	
COc1cccc(F)c1N=C(O)N1CCN(C[C@@H](C)O)C[C@@H]1C	330583199	VDBDTYIZRFJKKW-NWDGAFQWSA-N	325.384	1.767	30	50	EDEA	
Cn1ccnc(N2CCC[C@H](NCc3cc(C#N)cs3)C2)c1=O	328651546	VZJPRYGSDUWGJU-ZDUSSCGKSA-N	329.429	1.472	30	50	EDEA	
CO[C@@H]1CN(c2ncc(Cl)c(C)c2C#N)C[C@H]1c1cn(C)nn1	886080352	NHHPDRQJQOIYPD-SMDDNHRTSA-N	332.795	1.662	30	50	EDEA	
CC(C)[C@@H]1N(C)C[C@@]12C[C@@H](O)[C@H](NC(=O)Cc1ccc(C#N)nc1)C2	888094601	FCHQWCLIFZJZIT-ZAWLATJESA-N	342.443	1.092	30	50	EDEA	
CCn1cc(C(=O)N2CCCN(Cc3c[nH]c(C#N)c3)CC2)cn1	1775982059	PQFCZQBNYSZACN-UHFFFAOYSA-N	326.404	1.451	30	50	EDEA	
COc1cccc(CC[C@H]2CCCN(C(=O)C[n+]3cc(O)on3)C2)c1	12706210	XVTJYZWOFZFXQH-OAHLLOKOSA-O	346.407	1.548	30	50	EDEA	
Cc1sc(NC(=O)CN2C[C@H](C(N)=O)CC[C@H]2C)c(C#N)c1C	230091282	GJVSFLQZDDYKHV-BXKDBHETSA-N	334.445	1.761	30	50	EDEA	
C=CCN(c1ccc(C(=O)NCc2ccncc2)cc1)S(C)(=O)=O	4933151	WQACMRYCOQCFTJ-UHFFFAOYSA-N	345.424	1.964	30	50	EDEA	
C=CCN(C(=O)c1cnn(CCC)c1C)[C@@H]1CCS(=O)(=O)C1	65454512	WEOATZIRAHZBGO-CYBMUJFWSA-N	325.434	1.417	30	50	EDEA	
CSc1nc(O)c(C(=O)N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)cc1C#N	349778908	RFQIHMSWPRQUCN-YUSALJHKSA-N	333.413	1.924	30	50	EDEA	
Cn1c(Cn2ccnc2)nnc1C1CCN(c2cccc(C#N)n2)CC1	91410097	MLROQLKXSYNEGL-UHFFFAOYSA-N	348.414	1.711	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC[C@@H](n3cc(C(=O)O)nn3)C2)N=N1	952876340	NLOIJTQVSYTWMP-GFCCVEGCSA-N	344.375	1.496	30	50	EDEA	
CO[C@@H]1CCN([C@H]2CCC[C@H]2N(C)C(=O)Cc2noc(C)c2C#N)C1	886082547	NAJAMDHLTPUQIJ-XYPHTWIQSA-N	346.431	1.497	30	50	EDEA	
C=CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2CCC)n(C)c1=O	12516056	ACXLBVKYGUWONB-UHFFFAOYSA-N	342.403	1.295	30	50	EDEA	
CC/N=C(/O)N1CCC(N[C@H]2CCCO[C@@H]2c2cnn(C)c2)CC1	328625809	DMPAUKQYJMHXGY-JKSUJKDBSA-N	335.452	1.628	30	50	EDEA	
C=C(C)[C@H](NS(=O)(=O)[C@@H]1COC[C@@H]1O)c1ccc(F)c(F)c1	2325819963	WOPJZSXVOFJPBV-MJBXVCDLSA-N	333.356	1.261	30	50	EDEA	
C#CCOc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1	6746263	XJQXKZPIIPESQD-UHFFFAOYSA-N	338.363	1.890	30	50	EDEA	
C=CCN(CC#Cc1ccccc1)C(=O)CC[C@@H]1NC(=O)NC1=O	55244106	KROIKHBVAXTFFJ-HNNXBMFYSA-N	325.368	1.041	30	50	EDEA	
C[C@H](/C(O)=N/C1CC1)N(C)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C	328627618	GIQQEURBTUURNR-WWGRRREGSA-N	337.443	1.772	30	50	EDEA	
C[C@H](/N=C(/O)N1CC[C@H](c2nccn2C)C1)[C@H](C)N1CCOCC1	328801139	ZCPAMEOGRWPWNT-KKUMJFAQSA-N	335.452	1.233	30	50	EDEA	
N#Cc1cccc(CN2C(=O)CC[C@H]2C(=O)NCc2ccncc2)c1	365025821	IKBKBHSVWTYFTI-KRWDZBQOSA-N	334.379	1.761	30	50	EDEA	
N#Cc1ccc(N2CCC(C(=O)N[C@H]3CC[S@](=O)C3)CC2)c(F)c1	353372205	HNVZDRYPHHCGKE-BSEYFRJRSA-N	349.431	1.551	30	50	EDEA	
C=C[C@H](N[C@H]1CCCN(Cc2ccc(F)cc2F)C1=O)C(=O)OC	253395027	DSBCIMHQZBQLRD-GJZGRUSLSA-N	338.354	1.773	30	50	EDEA	
CN1CC[C@H](N2CCC(/N=C(/O)Cc3cccc(O)c3)CC2)C1=O	329054533	APUSTEHCUVWPOT-INIZCTEOSA-N	331.416	1.586	30	50	EDEA	
Cn1cc([C@H]2CN(Cc3cc(C#N)ccc3F)C[C@@H]2C(N)=O)cn1	286871201	WYDNSCSJIWEONK-CABCVRRESA-N	327.363	1.132	30	50	EDEA	
Cc1nc(NC(=O)[C@@H]2[C@H](C(F)(F)F)[C@H]3CC[C@H]2O3)ccc1C#N	411052321	ONVOGUPMWGBQHH-VCDKRKBESA-N	325.290	2.556	30	50	EDEA	
C=CCNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc2ccccc2c1	15066334	ACSVNVVFJBPGHT-GOSISDBHSA-N	337.423	1.833	30	50	EDEA	
N#CCc1ccccc1CC(=O)N[C@H]1C[C@H](Cn2cccn2)C[C@@H]1O	1857527182	YHRPFDPGOGSBRI-WBAXXEDZSA-N	338.411	1.448	30	50	EDEA	
CO[C@@H](CN(C)Cc1cc(O)n2ncc(C#N)c2n1)C1CCCC1	2325804037	QYWFLTFPIUTKIG-HNNXBMFYSA-N	329.404	1.944	30	50	EDEA	
C#CCCC1(CCC(=O)Nc2cnn(CCN3CCCC3=O)c2)N=N1	2325886396	VPOMZFHNQNHMDW-UHFFFAOYSA-N	342.403	1.800	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC[C@H]2c2nn[nH]c2C(=O)O)N=N1	2325900818	KJQCAARHEOWLKX-JTQLQIEISA-N	330.348	1.522	30	50	EDEA	
C=CCNC(=S)NNS(=O)(=O)c1cc(Cl)ccc1Cl	2851566	KZEAEVNLMXCCFR-UHFFFAOYSA-N	340.257	1.837	30	50	EDEA	
Nn1cnnc1N/N=C/c1cccc(I)c1	4996041	HNOYYOOLZZTGEV-LFYBBSHMSA-N	328.117	1.043	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1C[C@@H](O)C[C@@H]1c1ccc(F)cc1	339782648	PWAMEUNJUOJOQU-DLBZAZTESA-N	344.390	1.589	30	50	EDEA	
CC[C@@H]1CN2CCC[C@@H]2CN1C(=O)C(=O)Nc1ccc(C#N)cc1	170603774	GCMBMSTWGMIHMT-HZPDHXFCSA-N	326.400	1.582	30	50	EDEA	
C=C(Br)CNC(=O)NC[C@]1(O)C[C@@H](OCC)C1(C)C	170608180	DCDNYKMYOUUTAB-ZWNOBZJWSA-N	335.242	1.760	30	50	EDEA	
Cn1cnc(C/N=C(/O)N2CCC[C@H](c3n[nH]c(C4CC4)n3)C2)n1	329354116	VFNRREQWZKGRMI-NSHDSACASA-N	330.396	1.104	30	50	EDEA	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	389747	UZHSEJADLWPNLE-GRGSLBFTSA-N	327.380	1.301	30	50	EDEA	biogenic,fda
C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCSc1cn[nH]n1	55153878	RBSYODWHCGVXSN-NEPJUHHUSA-N	337.449	1.122	30	50	EDEA	
Cc1ncc2c(c1C#N)CCN(C(=O)[C@@H]1CC(=O)N(CC(C)C)C1)C2	65384618	AWIGVLDAGSMGSO-CQSZACIVSA-N	340.427	1.651	30	50	EDEA	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)c2ccncc2)c1	122052752	SDZJFTQOXGBPMD-UHFFFAOYSA-N	349.390	1.569	30	50	EDEA	
CN1CCC[C@@H](CNC(=O)c2c[nH]c(C#N)c2)[C@@H]1c1ccnn1C	284441151	BQOXCPSHBANHDW-BLLLJJGKSA-N	326.404	1.433	30	50	EDEA	
Cc1nc([C@@H]2CCCN2S(=O)(=O)N(C)C[C@H](C)C#N)cs1	253397241	VLFAXUAPBYLMSI-MFKMUULPSA-N	328.463	1.925	30	50	EDEA	
CC(C)Cc1cc(C(=O)N2CCN(C3CC3)[C@@H](C#N)C2)cc(O)n1	360446803	KIRYFIKIJUTVQF-INIZCTEOSA-N	328.416	1.798	30	50	EDEA	
CC(C)n1cc([C@]2(O)CCN(C(=O)Cc3ccc(C#N)cc3)C2)nn1	284489526	BODBSFVLLJCGHW-SFHVURJKSA-N	339.399	1.393	30	50	EDEA	
N/C(=N/Cc1cc(COc2ccccc2F)on1)N1CCOCC1	240756968	HVRSGQKVOYJQJP-UHFFFAOYSA-N	334.351	1.540	30	50	EDEA	
C=CCN1CC2(CCC1=O)CCN(CC(=O)NC[C@@H]1CCCO1)CC2	91320246	RGBOOXGLOCLLAS-INIZCTEOSA-N	349.475	1.172	30	50	EDEA	
C=CC[C@]1(CO)CCCN(C(=O)c2nc3ccccc3n(C)c2=O)C1	91548332	ZYRFXJDPYJQZFN-IBGZPJMESA-N	341.411	1.724	30	50	EDEA	
Cn1ncc(CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1	950757545	RVLMHFSSHAPMNZ-UHFFFAOYSA-N	337.229	1.744	30	50	EDEA	
CC#CCN(C)C(=O)[C@H]1CCC(=O)N(C2CC2)[C@@H]1c1nccn1C	886077794	PTKUOFSVNCPWDO-HOCLYGCPSA-N	328.416	1.344	30	50	EDEA	
CC(C)[C@@H]1N(C)C[C@]12C[C@@H](O)[C@H](NC(=O)Cc1ccc(C#N)nc1)C2	888094598	FCHQWCLIFZJZIT-FPAYPSAMSA-N	342.443	1.092	30	50	EDEA	
CC1(C)OB(c2ccc(OCC(=O)N3CCOCC3)cc2)OC1(C)C	203218817	BCOZHCQIQWULQO-UHFFFAOYSA-N	347.220	1.223	30	50	EDEA	
CC1(C)Cc2ccccc2C2=C(C(=O)N3CCOCC3)C(=O)C(=O)N21	2067918	IYQZDCNSLNQPHF-UHFFFAOYSA-N	340.379	1.003	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)NC[C@H]1CCn2ccnc2C1	328632748	SCIMMFNAKBUJIY-AWEZNQCLSA-N	330.413	1.604	30	50	EDEA	
Cc1nnc([C@@H]2COCCN2C(=O)[C@@H](C)Oc2ccccc2C#N)o1	328609959	GFPRRRRMXMYALV-RISCZKNCSA-N	342.355	1.617	30	50	EDEA	
CC(C)CO[C@@H]1CCN(/C(O)=N/C[C@H]2CCCS(=O)(=O)C2)C1	329396021	XGRCPXSZYWVHOC-ZIAGYGMSSA-N	332.466	1.472	30	50	EDEA	
Cc1ncc(S(=O)(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)cc1C#N	261607151	CYAVEKONMZYECH-DFBGVHRSSA-N	349.412	1.668	30	50	EDEA	
O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc2nnnc(O)c2c1	828327207	JWWJZBSBIUOFTN-WQLSENKSSA-N	334.291	1.828	30	50	EDEA	
CC(C)C(=O)NCc1c[nH]nc1[C@@H]1CCN(c2ccc(C#N)nc2)C1	952890140	VAIJNMJWACTSLM-CYBMUJFWSA-N	338.415	1.942	30	50	EDEA	
Cn1c(O)nnc1[C@@H]1[C@@H](C2CC2)CCN1c1ncc(C#N)cc1F	1875399590	DOGGQYGZOJRDOX-YPMHNXCESA-N	328.351	1.904	30	50	EDEA	
CCn1ncnc1C(=O)N1CCCC[C@H](NC(=O)[C@](C)(C#N)CC)C1	1875359522	HEFKBQOOJOOWEF-GUYCJALGSA-N	346.435	1.349	30	50	EDEA	
CC(C)[C@H]1NS(=O)(=O)N(Cc2ccc(C#N)c3ccccc23)C1=O	2325783497	BGJRIXIBABEWNN-MRXNPFEDSA-N	343.408	1.913	30	50	EDEA	
Cc1noc([C@H]2C[C@H](O)CN2CCCOc2ccc(C#N)cc2)n1	328631013	QLIIOYATDRNOSQ-GOEBONIOSA-N	328.372	1.827	30	50	EDEA	
Cc1noc(C)c1CN1CC[C@@H](Nc2cccc(C#N)n2)[C@H](O)C1	299786599	WKGWNUGLUHDJAO-HZPDHXFCSA-N	327.388	1.605	30	50	EDEA	
CN1C[C@H](NC(=O)CC2=C(c3ccccc3)CCC2=O)C[C@H]1C(=O)O	299787090	SWXITCLHBILNSM-CJNGLKHVSA-N	342.395	1.467	30	50	EDEA	
Cn1nncc1S(=O)(=O)N1CC[C@@H](Cc2ccc(F)c(C#N)c2)C1	1875311069	LXIKBZHKGFFARD-LBPRGKRZSA-N	349.391	1.079	30	50	EDEA	
N#CC1(C(=O)N[C@@H]2CCCN(c3nccnc3O)C2)CCCCC1	275746034	PYCSUSGCQCXGFE-CYBMUJFWSA-N	329.404	1.741	30	50	EDEA	
C[C@H]1OCC[C@@]12CN(C(=O)C1(c3cccc(C#N)c3)CC1)CCO2	408276501	IRRLECCJCJXFES-AUUYWEPGSA-N	326.396	1.996	30	50	EDEA	
C[C@H](C[S@@](C)=O)N(C)[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O	192776586	LIXAOUYXVNXJJA-DBOTXTLRSA-N	333.457	1.752	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3C(C)C)n(C)c1=O	10335177	CLNLOAWSOJLFHL-NSHDSACASA-N	330.392	1.248	30	50	EDEA	
Cc1cccc(C/N=C(/O)N[C@@H]2CCCN(c3nccnc3O)C2)n1	328656629	ZMRIRVSXFZAXBH-CQSZACIVSA-N	342.403	1.558	30	50	EDEA	
O/C(=N/[C@@H]1CCCN(c2nccnc2O)C1)c1ccn2cncc2c1	328646099	SJAVFPYGEGOYJP-CYBMUJFWSA-N	338.371	1.804	30	50	EDEA	
CC[S@](=O)[C@@H]1CCC[C@H](/N=C(/O)N[C@@H]2CCc3c[nH]nc3C2)C1	329833735	LKZGYHHJXAYBLP-MESLWTKFSA-N	338.477	1.850	30	50	EDEA	
Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@H](N(C)CCN(C)C)C1	72143364	BBUNPICZHIKIDP-HNNXBMFYSA-N	345.447	1.065	30	50	EDEA	
CCc1nc(N2CCN(c3ncccc3C#N)CC2)c2cnn(C)c2n1	72163665	QEJCXSSKGAOOES-UHFFFAOYSA-N	348.414	1.519	30	50	EDEA	
C=CCNc1ncnc2c1CCN(C(=O)[C@H](O)C1CCCCC1)CC2	72422335	JOAXQILOALOYJJ-QGZVFWFLSA-N	344.459	1.943	30	50	EDEA	
O=C(N[C@@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)[C@H]1CO1	1875382698	MNRXVNLBCPAPNE-CHWSQXEVSA-N	342.317	1.711	30	50	EDEA	
CO[C@@H]1CN(c2nc(C)c(C#N)cc2Cl)C[C@H]1c1cn(C)nn1	886079528	DULHXPFVPGUBPR-SMDDNHRTSA-N	332.795	1.662	30	50	EDEA	
N#C[C@@H](CO)NC(=O)C1CCN(C(=O)OCc2ccccc2)CC1	408522348	HVYLZUZJXKHEMI-HNNXBMFYSA-N	331.372	1.036	30	50	EDEA	
C#C[C@H]1COCCN1C(=O)Cc1nnc(-c2ccccc2OC)o1	857750875	STGDBRDZFBLJNA-LBPRGKRZSA-N	327.340	1.148	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@@H](C2)[C@H]2C=C[C@H]3O2)c(Cl)c1	428190401	IYCKDCMVAIPPSR-HBJVGIJOSA-N	336.800	1.786	30	50	EDEA	
Cc1cc(/C(O)=N/C2CCN(c3nccn(C)c3=O)CC2)cc(O)n1	328639035	PIVSPVMDIYJAQG-UHFFFAOYSA-N	343.387	1.163	30	50	EDEA	
CSc1[nH]c(=O)c(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)cc1C#N	157164800	RFQIHMSWPRQUCN-WCQGTBRESA-N	333.413	1.512	30	50	EDEA	
CCO[C@@H]1C[C@](O)(CNS(=O)(=O)c2ccc(C#N)cc2)C1(C)C	188483825	BWKLCEABDPMTNU-ZBFHGGJFSA-N	338.429	1.403	30	50	EDEA	
N/C(=N/OC(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1	18161855	BEOZHZRIKWOEMV-UHFFFAOYSA-N	329.268	1.801	30	50	EDEA	
Cc1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)Nc2ccnn2C)on1	328631947	KZWHFZUQKMVNQT-RYUDHWBXSA-N	336.371	1.655	30	50	EDEA	
COc1ccnc(CN2CCN(c3ccc(C#N)nc3)CC2)c1OC	252495561	OTQIQPQWSXPPAC-UHFFFAOYSA-N	339.399	1.688	30	50	EDEA	
N#Cc1c(CN2CCC[C@H](n3cnc(C(N)=O)n3)C2)cn2ccccc12	370436697	OAQRTPMIXWSHGB-AWEZNQCLSA-N	349.398	1.338	30	50	EDEA	
C#CCCC1(CCNC(=O)Cc2nc3nc(C)cc(C)n3n2)N=N1	2325890956	HTKJXOMZLXTWIP-UHFFFAOYSA-N	325.376	1.365	30	50	EDEA	
OCC#Cc1csc(CN2CCN(c3ncc(Cl)cn3)CC2)c1	65435100	ZWLZVBGLHPBCCV-UHFFFAOYSA-N	348.859	1.858	30	50	EDEA	
C=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(CCCC)c(=O)n1C	10330962	JBSHQRKDESIESZ-GFCCVEGCSA-N	344.419	1.640	30	50	EDEA	
C=CCn1nnnc1S[C@H]1CCN(c2ccccc2OC)C1=O	121805483	BUEQODGOPGPDBH-ZDUSSCGKSA-N	331.401	1.765	30	50	EDEA	
Cn1cc(CC/C(O)=N/C2CC(N(CC(=O)O)CC3CC3)C2)cn1	328655382	YHAFJJMGEVHWIE-UHFFFAOYSA-N	334.420	1.637	30	50	EDEA	
COC[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2C)CC(C)(C)O1	285281143	ZPJPBOCEADQJJO-AWEZNQCLSA-N	338.429	1.681	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-]	239164877	NBPCIVDKMLSMAG-UNXFNURESA-N	337.335	1.982	30	50	EDEA	
N#Cc1cc2n(n1)CCCN(C(=O)N[C@@H]1c3ccccc3C[C@H]1O)C2	534636595	XYZUXTSJABPDHM-IAGOWNOFSA-N	337.383	1.328	30	50	EDEA	
COc1ccc(C2=NO[C@@H]3[C@H]4CO[C@@H](O4)/C(=N\NC(C)=S)[C@H]23)cc1	824659950	WKUKFHWOJANEEF-JOVXEWHKSA-N	347.396	1.462	30	50	EDEA	
N#Cc1ccc(OC[C@H](O)CN2CCc3ccnc(O)c3C2)cc1	276907184	IRIDJIBSZNBOMD-OAHLLOKOSA-N	325.368	1.457	30	50	EDEA	
C=CCNC(=O)/C(=C/c1ccc(OC(C)=O)c(OC)c1)NC(C)=O	12379345	YBJVBPGRLCAALO-ZROIWOOFSA-N	332.356	1.400	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(C(O)=Nc2cc(C)cc(C)n2)CCO1	328633972	SYNAHIFIVUSNNB-ZDUSSCGKSA-N	330.392	1.929	30	50	EDEA	
COc1cc(C#N)c(NC(=O)CN2C[C@H](C)O[C@H](C)C2)cc1OC	12417998	PZTCMSCHWXMBMX-TXEJJXNPSA-N	333.388	1.623	30	50	EDEA	
N#Cc1cnn2c(O)cc(CN3CCCC[C@@H]3[C@H]3CCCO3)nc12	1473884336	GTIPTQDJNWRBGN-HUUCEWRRSA-N	327.388	1.840	30	50	EDEA	
CCCN(C[C@H]1CCCCO1)/C(O)=N/CC(=O)N1CCOCC1	329243255	STQFFGYQKSJXJP-CQSZACIVSA-N	327.425	1.040	30	50	EDEA	
Cn1cc([C@@H]2CCN(/C(O)=N/Cc3nc(C(F)(F)F)n[nH]3)C2)cn1	330102412	GDQDWYITDMPSAG-MRVPVSSYSA-N	343.313	1.461	30	50	EDEA	
COC(=O)c1cn([C@H]2CCCN(c3nnc(C)c(C)c3C#N)C2)nn1	253417895	VIEIOCYNBTZCEF-LBPRGKRZSA-N	341.375	1.185	30	50	EDEA	
CCc1noc([C@]2(O)CCN(c3ncc(Cl)c(C)c3C#N)C2)n1	370124580	WJZRNLDQVFNXCP-HNNXBMFYSA-N	333.779	1.958	30	50	EDEA	
N#Cc1ccc(OCCN2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)cc1	285573342	SELSYAONTWFBKC-ZWKOTPCHSA-N	343.427	1.539	30	50	EDEA	
C=CCN1C[C@H](C(=O)N2CCC(N3C[C@H](C)O[C@H](C)C3)CC2)CC1=O	820474889	WPKNGFCTILTTQH-OWCLPIDISA-N	349.475	1.121	30	50	EDEA	
CC(C)C1=NO[C@H](C(=O)N2CCCN(c3nccnc3C#N)CC2)C1	1772804842	VNWLJAUSUMQJLD-HNNXBMFYSA-N	342.403	1.188	30	50	EDEA	
CN1CC(=O)OB(c2ccc3c(c2)C(C)(C)c2ccccc2-3)OC(=O)C1	169810180	FHQZFCWJRIYZNO-UHFFFAOYSA-N	349.195	1.720	30	50	EDEA	
O=C1c2ccccc2C(=O)N1CCOS(=O)(=O)c1ccccc1	2164481	HQCBCMHOYZAHDP-UHFFFAOYSA-N	331.349	1.688	30	50	EDEA	
N#Cc1cccc(OCCCN2CCC[C@@H]2c2nc(C(N)=O)no2)c1	328645662	SGAGFPIAZHHBKD-CQSZACIVSA-N	341.371	1.646	30	50	EDEA	
Cn1c([C@H](NCC(=O)NCC#N)c2ccccc2)nc2ccccc21	126056985	LFSBEONRRJXFHS-GOSISDBHSA-N	333.395	1.892	30	50	EDEA	
Cn1ncc(C#N)c1NS(=O)(=O)c1cnn(Cc2ccccc2)c1	156285645	ZLNUACPASUXSQZ-UHFFFAOYSA-N	342.384	1.337	30	50	EDEA	
C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)c1cc(C)[nH]n1)C2	14746491	UQTCRTLFTQFNMH-UHFFFAOYSA-N	343.387	1.476	30	50	EDEA	
C[C@H]1COc2ccccc2CN1S(=O)(=O)c1ccc(C#N)nc1	374674616	BJWJOWDRZWYDKA-LBPRGKRZSA-N	329.381	1.925	30	50	EDEA	
OCCC#Cc1ccc(CN2CCC[C@@H](CN3CCOCC3)C2)cc1	215409342	BWMSSSXVCUGZTP-NRFANRHFSA-N	342.483	1.965	30	50	EDEA	
N#Cc1ccc(NCC(=O)N[C@H]2CCN(CC(F)(F)F)C2)cc1	130260340	MSDICJPFZNDONS-ZDUSSCGKSA-N	326.322	1.723	30	50	EDEA	
C#CCC1(O)CCN(C(=O)C(=O)Nc2ccc3[nH]c(C)cc3c2)CC1	891311027	OJJOCVCGJRBSOV-UHFFFAOYSA-N	339.395	1.792	30	50	EDEA	
CN(C)c1noc(C2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)n1	170601539	HZJVCFXJQWWGPU-QGZVFWFLSA-N	346.435	1.123	30	50	EDEA	
C#CCN1CCC(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)CC1	170603752	IQGXLYMQZUCZBV-UHFFFAOYSA-N	337.427	1.476	30	50	EDEA	
N#Cc1ccc(Oc2cccc(C(=O)N3C[C@H](O)C[C@H]3CO)c2)cc1	372477971	MDQUJXXYSXTGQJ-JKSUJKDBSA-N	338.363	1.918	30	50	EDEA	
C#CCNC(=O)C1CCN(C(=O)[C@@](C)(O)CCc2ccccc2)CC1	252491856	LXMLQTLOJICVKQ-FQEVSTJZSA-N	342.439	1.358	30	50	EDEA	
O=C1C[C@@H](c2cc(C#CCO)cs2)c2c(nc3ccccn23)CN1	65393967	FXVATYDTDYBULL-ZDUSSCGKSA-N	337.404	1.891	30	50	EDEA	
CN(C)c1ncccc1O[C@@H]1CCN(/C(O)=N/C[C@@H]2CCOC2)C1	328616999	CGKQEHBBCRIPTK-UONOGXRCSA-N	334.420	1.551	30	50	EDEA	
O=C1Oc2ccccc2C(=O)/C1=C\Nc1cccc(-n2cnnn2)c1	828327151	CEKPXKDSFVNXLD-NTEUORMPSA-N	333.307	1.760	30	50	EDEA	
N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)CN2CCCC2)cc1	1565511705	XAIVNNAQRZZHIQ-IRXDYDNUSA-N	329.400	1.307	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)N[C@H]1CCOC[C@@H]1OCc1cscn1	1565527902	XCABDODBNYBEJQ-ZFWWWQNUSA-N	346.412	1.457	30	50	EDEA	
Cc1ccc(CC(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cn1	191075263	KMXHFSPMSYFEJS-SFHVURJKSA-N	348.406	1.722	30	50	EDEA	
COC1(C/N=C(/O)N[C@@H](c2nc(C)no2)C2CCOCC2)CCC1	328622879	ISRQZOWBTLRBIE-CYBMUJFWSA-N	338.408	1.918	30	50	EDEA	
Cn1cc(N2CCC[C@H](NC(=O)c3ccc(F)c(C#N)c3)C2)cn1	365998363	DIUFAMMDMWOJEV-AWEZNQCLSA-N	327.363	1.830	30	50	EDEA	
C=C(C)COc1cccc(C(=O)NCc2nncn2CCOC)c1	55575916	OABJMNMNVVIMDO-UHFFFAOYSA-N	330.388	1.809	30	50	EDEA	
C=CCN(C(=O)Cc1cnc2c(C)cccn12)[C@@H]1CCS(=O)(=O)C1	65372212	OJCWEJYGCBZZMH-CQSZACIVSA-N	347.440	1.387	30	50	EDEA	
Cc1cncc(N=C(O)N2CC[C@@H](N(C)Cc3ncccn3)C2)c1	328656906	ZUAGMWMGQOFWMF-OAHLLOKOSA-N	326.404	1.932	30	50	EDEA	
Cc1noc([C@@H]2CCN(/C(O)=N/C[C@@H]3CCCn4ccnc43)C2)n1	328972884	BXSUARINUXLYPX-QWHCGFSZSA-N	330.392	1.855	30	50	EDEA	
COc1cc(C(=O)N2CCN(C3CC3)[C@H](C#N)C2)cc2c1OCCO2	370970314	WXCXKUQIISTUDV-CQSZACIVSA-N	343.383	1.279	30	50	EDEA	
N#Cc1ncn(CCNC(=O)N2CCOC[C@@H]2c2ccc(F)cc2)n1	458770882	XTLZIBQDAZINRH-CQSZACIVSA-N	344.350	1.072	30	50	EDEA	
C=C(C)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc2c(c1)CCC2	1875318092	DSDHUMXATVCVIP-SJORKVTESA-N	328.412	1.443	30	50	EDEA	
C=CCN(Cc1ccc(F)cc1)C(=O)[C@H]1CCCN(CC(N)=O)C1	952960946	OOVUVFZBRWLMFE-HNNXBMFYSA-N	333.407	1.538	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)CSc1ccncc1	170627073	ZAZXCGZSNPZRDA-UHFFFAOYSA-N	347.421	1.859	30	50	EDEA	
C=C(C)CS(=O)(=O)N1CCN(Cc2cnn(C(C)(C)C)c2)CC1	189619806	PQBKILHKQCYSAM-UHFFFAOYSA-N	340.493	1.662	30	50	EDEA	
N#Cc1cc(F)cc(C(=O)N2CCN3[C@H](COC[C@H]3C3CC3)C2)c1	1616082264	LEQPKTKQEJYQCQ-IRXDYDNUSA-N	329.375	1.633	30	50	EDEA	
COC(=O)c1cc2c(c(B3OCC(C)(C)CO3)c1)OC(F)(F)O2	203568350	HAEILCLKAYVDDG-UHFFFAOYSA-N	328.076	1.563	30	50	EDEA	in-vitro
CC[C@](C)(O)C/N=C(/O)N[C@H]1CC[C@@H](C(=O)N2CCCCC2)C1	328587757	GXFMARVGOHMZNR-KEYYUXOJSA-N	325.453	1.832	30	50	EDEA	
CN1C(=O)CC[C@@H]1C(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1	376478764	IGLNOSUQTCSVQK-OAHLLOKOSA-N	345.374	1.688	30	50	EDEA	
C#CCCC1(CCC(=O)NC[C@@]2(c3cnn(C)c3)CCCO2)N=N1	2325886308	ICXPADSXOUSXQX-MRXNPFEDSA-N	329.404	1.898	30	50	EDEA	
C=CCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	2959315	BAQSTMRPLRCVRJ-UHFFFAOYSA-N	336.335	1.774	30	50	EDEA	
CCN(CCC#N)C(=O)CN1C[C@H](O)C[C@@H]1c1cc(F)ccc1F	121306293	RPIXQGWZJJZEKV-CZUORRHYSA-N	337.370	1.835	30	50	EDEA	
CN1CC[C@@H]2OCCN(C(=O)C/N=C(/O)c3cccc(F)c3)[C@@H]2C1	329037574	RRUVODHLKTZLCO-CABCVRRESA-N	335.379	1.062	30	50	EDEA	
CN1C(=O)N[C@@H]2CN(Cc3ccc(C#N)cc3Br)CC[C@@H]21	285842882	PWZHXCUIVJMSHK-KGLIPLIRSA-N	349.232	1.919	30	50	EDEA	
C=CCN1C[C@H](C(=O)NCc2nc(C)cc(C(F)(F)F)n2)CC1=O	820474867	PTQDHUQWCSJFEE-SNVBAGLBSA-N	342.321	1.455	30	50	EDEA	
CCn1ccnc1[C@H]1OCC[C@@H]1NS(=O)(=O)c1ccc(C#N)cc1	275318793	OSIPMBPZSZMCPP-GJZGRUSLSA-N	346.412	1.583	30	50	EDEA	
C=CCN1CCC(NC(=O)c2cc(N3CCOCC3)ccn2)CC1	189728505	LHQBUVGZNMEFIB-UHFFFAOYSA-N	330.432	1.298	30	50	EDEA	
C=C(C)CN(CC)Cc1ccc(C(=O)NC[C@H]2CCCO2)c(=O)[nH]1	14988777	MCRDZPDTUDFEKI-OAHLLOKOSA-N	333.432	1.682	30	50	EDEA	
COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)ccc1O	19790278	SGOAHANFJXQBPY-HNNXBMFYSA-N	334.372	1.247	30	50	EDEA	
CN1CCN(C)[C@@H](Cn2ccnc2-c2ccc(C#CCCO)cc2)C1	107303920	WOFSODUTFYWPPF-LJQANCHMSA-N	338.455	1.530	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)o1	332093217	NYKDSICXXUEVPM-UHFFFAOYSA-N	337.426	1.719	30	50	EDEA	
Cc1ccc(O[C@H]2COCC[C@H]2NC(=O)c2ccc(C#N)nc2)cn1	219934648	IDNMFCVDVXQVRM-SJORKVTESA-N	338.367	1.623	30	50	EDEA	
CN(C)C(=O)COC[C@@H]1CN(c2ccc(F)cc2C#N)CC(C)(C)O1	285096087	QIYIIAIOZCTCNU-HNNXBMFYSA-N	349.406	1.786	30	50	EDEA	
CN(C)c1cc(N/N=C/c2cccc([N+](=O)[O-])c2)nc(N(C)C)n1	4549087	MIKRMQXOFOKPQZ-MHWRWJLKSA-N	329.364	1.963	30	50	EDEA	
C=C(C)CN(C)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1	55306926	ORPUXECXZKBXED-AWEZNQCLSA-N	327.450	1.474	30	50	EDEA	
C/C(O)=N/[C@@]1(c2noc(C)n2)CCN(c2nn3cc(C)nc3s2)C1	328614322	VQKNQQOMHXLLLE-AWEZNQCLSA-N	347.404	1.873	30	50	EDEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CCCc2nc(O)c(C(N)=O)cc21	240668141	HMNLEAWUPWKUFB-WDBKCZKBSA-N	345.399	1.361	30	50	EDEA	
COc1ccc(CN(CCO)c2nc(C)cc(C#N)n2)c(OC)c1	288231550	FGYGPLFBQSBJOF-UHFFFAOYSA-N	328.372	1.673	30	50	EDEA	
CO[C@@](C)(C(=O)N1CCN(C(=O)CC#N)CC1)c1ccccc1F	294678150	UQYLELZIZOBTFI-QGZVFWFLSA-N	333.363	1.272	30	50	EDEA	
O=[S@+]1(O)C[C@@H]2NC(=S)N(c3cccc(Br)c3)[C@H]2C1	334158098	PJJYYDDOWKKSNN-UWVGGRQHSA-P	348.267	1.867	30	50	EDEA	
CC#CC(=O)NC[C@]1(CO)CC12CCN(C(=O)OC(C)(C)C)CC2	1875376641	DSVDASGRIVITIN-SFHVURJKSA-N	336.432	1.526	30	50	EDEA	
O=C(N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)[C@H]1CO1	1875372504	HFAIRCMHODMULM-CMPLNLGQSA-N	328.290	1.321	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(c2ccc(C#N)c(Cl)c2)C1	886065808	WNARFMTUHBBOOI-INIZCTEOSA-N	331.807	1.914	30	50	EDEA	
C=CC[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cnn(CC(=O)O)c1	656716566	HHHGMVGUPGYLRD-AAEUAGOBSA-N	327.406	1.381	30	50	EDEA	
C#C[C@](C)(CC)OC[C@H](O)CN1CCN(c2ccccc2OC)CC1	12421449	CTZJGHWESIGKAA-YLJYHZDGSA-N	346.471	1.997	30	50	EDEA	
C=C(C)COc1cccc(C(=O)N2CCN(CC(=O)O)C(=O)[C@H]2C)c1	55393571	YGOQIHROAIZARW-CYBMUJFWSA-N	346.383	1.399	30	50	EDEA	
C=C(C)COc1cccc(C(=O)NCCN2CCC[C@H](C(N)=O)C2)c1	55402115	ZSMMCIZNXVQRRS-INIZCTEOSA-N	345.443	1.569	30	50	EDEA	
C=C(C)COc1ccccc1C(=O)N1CCNC(=O)[C@@H]1CC(=O)OC	55281763	SEPAXCISKXMQCY-AWEZNQCLSA-N	346.383	1.145	30	50	EDEA	
CC1(C)OB(c2ccccc2N2C[C@@H](C(=O)O)CC2=O)OC1(C)C	170007190	GZSZLRCJBIFNIC-NSHDSACASA-N	331.177	1.423	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)N2C[C@@H](CO)Cc3ccccc32)cn1	366154737	FSIOJHSYPPGKAE-LBPRGKRZSA-N	329.381	1.313	30	50	EDEA	
N#C[C@@H]1CN(C(=O)NC[C@@H]2CCCN(c3ccccc3)C2)CCO1	333171336	PWZUOTXMOWXOJB-DOTOQJQBSA-N	328.416	1.837	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N1CCC([C@@H](F)C(N)=O)CC1	952847884	CUNIYTMVXBSFFV-MCIONIFRSA-N	327.400	1.213	30	50	EDEA	
C#CC[C@@H](NC(=O)Nc1cc2n(n1)CCN(C)C2=O)c1ccccc1	1775994224	YUKVFMXSDZQYQM-CQSZACIVSA-N	337.383	1.855	30	50	EDEA	
C=C(C)CNC(=O)c1cn(C[C@H]2CCCN2C(=O)OC(C)(C)C)nn1	408519752	YSEVRSBGXGAJFC-CYBMUJFWSA-N	349.435	1.984	30	50	EDEA	
Cc1nnc(CCNC(=O)c2cccc(C#CC(C)(C)O)c2)s1	1506414626	RFXALLQFRMAZJN-UHFFFAOYSA-N	329.425	1.941	30	50	EDEA	
CC(C)(C)OC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O	2560798	TYJPSIQEEXOQLC-UHFFFAOYSA-N	328.365	1.679	30	50	EDEA	in-vitro
N#C[C@@H]1[C@H](c2ccsc2)[C@@H](C(N)=O)C(=O)N[C@@]1(O)c1ccccc1	101948351	UFQCSHFAUUKBSK-XJIUQZFPSA-N	341.392	1.048	30	50	EDEA	
C=CCN1CCC[C@@H]1C(=O)N1CCN(Cc2ccccc2CO)CC1	55405289	QPMCDMSYMJAXMO-LJQANCHMSA-N	343.471	1.474	30	50	EDEA	
C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C	3875760	LTHJXDSHSVNJKG-UHFFFAOYSA-N	330.377	1.275	30	50	EDEA	biogenic
COc1cc(OC)c(N2C[C@H](C(=O)NCC#N)CC2=O)cc1Cl	364078581	PXZAJSBSJDJTSI-SECBINFHSA-N	337.763	1.350	30	50	EDEA	
CC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC[C@H](C)C(C)C	176993410	MPGBCLPJPIFOJD-AWEZNQCLSA-N	346.541	1.505	30	50	EDEA	
N#Cc1ccc(C(=O)N2C[C@H](CO)[C@H](CN3CCCCC3)C2)cn1	91574283	WKRFJXRTAHQOSU-HZPDHXFCSA-N	328.416	1.120	30	50	EDEA	
O=C(O)/C(O)=C(/C(=O)c1ccccn1)[C@H]1CC(c2ccccn2)=NN1	390834832	GBVDNEDFMLSACG-XUVDNFPMSA-N	338.323	1.322	30	50	EDEA	
c1ccc2sc(N=C3NCN(CCN4CCOCC4)CN3)nc2c1	19324124	VQCVCQXFXRDCIQ-UHFFFAOYSA-N	346.460	1.026	30	50	EDEA	
N#Cc1nccnc1N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1	1857730935	DBGCDATUCHOUFE-IRXDYDNUSA-N	349.394	1.355	30	50	EDEA	
Cc1cc(=NCC[C@@H]2CCCCN2S(C)(=O)=O)[nH]c(C)c1C#N	2356146202	WJKGEJNLMXPPJZ-AWEZNQCLSA-N	336.461	1.608	30	50	EDEA	
CN1CCN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2C1	65406941	VFRAFAJRVRIKJY-OAHLLOKOSA-N	333.501	1.302	30	50	EDEA	
C=CCN(C(=O)Cc1csc(C)n1)[C@]1(C)CCS(=O)(=O)C1	65531699	LBQOVWVLCZGLSF-CQSZACIVSA-N	328.459	1.586	30	50	EDEA	
CC[C@H]1OCCC[C@H]1C(=O)N1CCN(c2ccc(C#N)nc2)CC1	283952683	ZRPQITDTBQFMFZ-IAGOWNOFSA-N	328.416	1.807	30	50	EDEA	
C=CCN(CC(=O)O)S(=O)(=O)c1ccc(NC(C)=O)c(F)c1	1326765391	CWTOCQDJIATSRR-UHFFFAOYSA-N	330.337	1.045	30	50	EDEA	
C[C@@H](C(=O)NS(=O)(=O)c1cccc(C#N)c1)N(C)CC(F)(F)F	194873986	DISLJINKEDAUTA-VIFPVBQESA-N	349.334	1.246	30	50	EDEA	
COc1ccc(/C(N)=N/OC(=O)COc2ccccc2)cc1OC	4191772	OYSFTHSJRQRNIF-UHFFFAOYSA-N	330.340	1.946	30	50	EDEA	
N#CCC1(O)CN(C(=O)C(F)(F)c2ncccc2Br)C1	1646245292	OOVJVFGECTXJHG-UHFFFAOYSA-N	346.131	1.423	30	50	EDEA	
CC1(C)OB(c2cccc(OCCN3CCOCC3)c2)OC1(C)C	169904294	UCVPIGRFCZZOSL-UHFFFAOYSA-N	333.237	1.697	30	50	EDEA	
N#Cc1cccc([C@@H]2CN(Cc3cc(=O)n4nccc4[nH]3)CCO2)c1	367129549	UCOHIFCEHVEPGF-INIZCTEOSA-N	335.367	1.468	30	50	EDEA	
CN1C[C@@](C)(NC(=O)C2CN(c3ccccc3C#N)C2)CCC1=O	2325803592	PTTQDHWQGVQFML-SFHVURJKSA-N	326.400	1.122	30	50	EDEA	
N#Cc1cc(C(=O)N[C@H]2CCN(C3CCOCC3)C2=O)ccc1F	375173900	LLXCUZPJVMSKEH-HNNXBMFYSA-N	331.347	1.207	30	50	EDEA	
Cc1cc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)c2cc(C#N)c[nH]2)on1	340631596	UWMRCVUBHDLROE-KBPBESRZSA-N	345.378	1.867	30	50	EDEA	
CN(C)c1ccnc(N=C(O)N2CCCN(CC(F)(F)F)CC2)n1	328587595	CSMJDZZKQBQSBU-UHFFFAOYSA-N	346.357	1.658	30	50	EDEA	
N#Cc1cccc(NCc2cc3n(n2)CCN(C(=O)C2CCC2)C3)n1	299784532	UDAYHVUDRUJFIS-UHFFFAOYSA-N	336.399	1.904	30	50	EDEA	
CN(C)[C@H]1C[C@H](C(=O)NCCCC#N)CN(C(=O)OC(C)(C)C)C1	1775998659	GMULOKGGZNBLBJ-KBPBESRZSA-N	338.452	1.594	30	50	EDEA	
Cn1ccnc(N2CCC[C@@H](NC(=O)c3cccc(C#N)c3)C2)c1=O	275723155	OLOMFYCAPJXOQE-OAHLLOKOSA-N	337.383	1.051	30	50	EDEA	
COCCCN1CCC(Nc2cc(N)c([N+](=O)[O-])c(C#N)c2)CC1	225819298	QMXPHLGSIXQYET-UHFFFAOYSA-N	333.392	1.961	30	50	EDEA	
Cc1cc(N=C(O)CN[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2C)on1	328614588	ALFHEHFQPOFFFW-WBMJQRKESA-N	346.391	1.175	30	50	EDEA	
COc1ccc2c(c1)OC[C@H](CNC(=O)C1(C#N)CCOCC1)C2	91745175	TWRRWKGFYMQYPU-ZDUSSCGKSA-N	330.384	1.683	30	50	EDEA	
CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253609476	ULDAPNVYSDTSFM-ZOFXXKQRSA-N	334.453	1.334	30	50	EDEA	
N#Cc1cccnc1N1CCC(NC(=O)COC[C@H]2CCCO2)CC1	299798795	SNAFWFQHNQPQJC-MRXNPFEDSA-N	344.415	1.234	30	50	EDEA	
C=CCN(C(=O)c1ccccc1-c1nc[nH]n1)[C@@H]1CCS(=O)(=O)C1	952960853	ABPLJMZYNFWHGY-GFCCVEGCSA-N	346.412	1.287	30	50	EDEA	
N#Cc1nccnc1N1CCN2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1	302099499	ULURTZNAPGCVPF-AWEZNQCLSA-N	334.339	1.006	30	50	EDEA	
C=CCn1nc(C(=O)OCC)c2c1CCN(Cc1cnn(C)c1)C2	14534554	DGMDGSHISDYQTH-UHFFFAOYSA-N	329.404	1.538	30	50	EDEA	
COc1cc(C#N)ccc1S(=O)(=O)Nc1cccc(CC(=O)O)c1	361782831	STDQORBDDGCAGM-UHFFFAOYSA-N	346.364	1.995	30	50	EDEA	
N#Cc1cnccc1N1C[C@H]2COCC[C@@]2(C(=O)N2CCCC2)C1	888101212	TXCQHVNSWSJQSS-MAUKXSAKSA-N	326.400	1.419	30	50	EDEA	
C#C[C@H](NC(=O)c1ccn(-c2cc(C)ccc2OC)n1)[C@@H]1CCOC1	170600948	BSUBKYCOXDMMDR-CABCVRRESA-N	339.395	1.957	30	50	EDEA	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)Nc1ccccc12	4413655	SJRYUDCNKQFBIA-GOSISDBHSA-N	340.335	1.257	30	50	EDEA	
CC[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)Cc1cccc(C#N)c1	247242688	XZWMGUJIPNAABN-SJORKVTESA-N	333.457	1.947	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CCC(C)C)n(C)c1=O	10334986	SHSKHRMJTAKDQV-UHFFFAOYSA-N	344.419	1.325	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)CCOCC2)cn1	330842669	AWPKUMNAAIRBNV-UHFFFAOYSA-N	335.307	1.343	30	50	EDEA	
N#Cc1cccnc1N1CCN(C(=O)c2cccc3nccnc23)CC1	97463590	LTLSDEMMHSYKGW-UHFFFAOYSA-N	344.378	1.859	30	50	EDEA	
CNC(=O)c1ccc([C@@H]2CCCCN2C(=O)c2cc(C#N)c[nH]2)n1C	365432666	NPASISKPINBZPF-HNNXBMFYSA-N	339.399	1.952	30	50	EDEA	
CCc1nnc(N/N=C/c2cc(Br)c(O)cc2O)n1N	4954377	LYZYLQZJMFJEET-LHHJGKSTSA-N	341.169	1.174	30	50	EDEA	
CC[C@H](CC#N)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F	952882735	KJECBHNAKJXXTN-YCPHGPKFSA-N	347.390	1.138	30	50	EDEA	
C=CCN1C(=O)/C(=C\C=C\c2ccccc2[N+](=O)[O-])C(=O)NC1=S	12343647	WCHDRNVQYYBYQK-VRGHMPIDSA-N	343.364	1.964	30	50	EDEA	
CC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1	169743789	RNFCDPMIZSSWDQ-UHFFFAOYSA-N	331.225	1.049	30	50	EDEA	
CN(C)c1ccccc1C/N=C(/O)N(C)[C@@H]1CCS(=O)(=O)C1	330535200	VDVRLYFPUHVNDC-CYBMUJFWSA-N	325.434	1.286	30	50	EDEA	
C=CCN1C(=O)N[C@](NC(=O)c2ccc(C)cc2)(C(F)(F)F)C1=O	4850931	GSIXZGNFWNKXNA-AWEZNQCLSA-N	341.289	1.721	30	50	EDEA	
C[C@@](O)(C(=O)N1CCC(N=c2ccc(C#N)c[nH]2)CC1)C(F)(F)F	2325804485	SDCCSBCTHHYUIM-CQSZACIVSA-N	342.321	1.091	30	50	EDEA	
C#CCCC1(CCC(=O)NCCn2cnc3ccccc3c2=O)N=N1	2325900216	PIRIFTJWLYTJJQ-UHFFFAOYSA-N	337.383	1.868	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cc3cc(C(=O)O)cnc3n2C)N=N1	2325901261	ZYRTYSYOJZOODS-UHFFFAOYSA-N	339.355	1.967	30	50	EDEA	
CNC(=O)c1ccc(C/N=C(/O)N2CC[C@@H](CN3CCCC3)C2)cc1	329952830	MYOHCZNAMOEKDU-INIZCTEOSA-N	344.459	1.878	30	50	EDEA	
Cn1c(CCNC(=O)c2ccnc(C#N)c2)nnc1-c1ccccc1	356768005	SUTHYJHWXCFVND-UHFFFAOYSA-N	332.367	1.721	30	50	EDEA	
CCc1nnc(N2CCN(C)[C@H](c3nc(C)no3)C2)c(C#N)c1CC	284395117	AQZAIMIHCVOHMN-HNNXBMFYSA-N	341.419	1.658	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CC[C@@](O)(c3cn(C(C)C)nn3)C2)n1	284553722	NULOQPWQZHWHDZ-KRWDZBQOSA-N	326.404	1.840	30	50	EDEA	
N#Cc1csc(C(=O)N[C@H]2CCCc3[nH]c(=O)c(C(N)=O)cc32)c1	176267196	PCSYRYPRRCUJRN-LBPRGKRZSA-N	342.380	1.214	30	50	EDEA	
CCn1cc(NC(=O)NC2CCN(c3ncccc3C#N)CC2)nn1	299777138	JJQLATMBQJAMCD-UHFFFAOYSA-N	340.391	1.355	30	50	EDEA	
CO[C@H]1C[C@@H](CN=c2cc(C)[nH]cc2C#N)N(c2cc(C)ncn2)C1	952849592	FIDXOGKHEDNAIA-HOTGVXAUSA-N	338.415	1.488	30	50	EDEA	
CC(C)[C@@H]1C[C@H](N2CCCC2)CN1S(=O)(=O)N(C)CCC#N	1365006201	RXFFJLHEXILJKN-GJZGRUSLSA-N	328.482	1.271	30	50	EDEA	
CN(C)c1ncccc1O[C@@H]1CCN(C(=O)c2c[nH]c(C#N)c2)C1	275656353	ONTDIWRHTALAIO-CQSZACIVSA-N	325.372	1.641	30	50	EDEA	
CS(=O)(=O)NC[C@@H]1CCC[C@H]1/N=C(/O)c1ccc2c(c1)OCO2	328589436	WUODDPZTGDNUIB-NWDGAFQWSA-N	340.401	1.438	30	50	EDEA	
CN1C(=O)CC[C@H](/C(O)=N/Cc2nnn(C)n2)[C@H]1c1ccccc1	328587739	GMEWLYQRBHRSLZ-SWLSCSKDSA-N	328.376	1.276	30	50	EDEA	
N#Cc1cc2c(nc1N1CCC(N3CCC[C@@H]3C(N)=O)CC1)CCC2	372415566	HVMPIUOSIAFTIT-QGZVFWFLSA-N	339.443	1.360	30	50	EDEA	
CC#CC(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CCOC2	1875369927	QVXAJBFYRDHMDW-KBXCAEBGSA-N	336.432	1.790	30	50	EDEA	
C#CCCS(=O)(=O)N(C)[C@H](C)c1ccc(S(C)(=O)=O)cc1	225392326	WPACRWZHGDFSNR-GFCCVEGCSA-N	329.443	1.436	30	50	EDEA	
N#CC1CCN(S(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)CC1	414388939	DJRHQJZKGVHGTQ-UHFFFAOYSA-N	328.777	1.962	30	50	EDEA	
COc1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)cc1	299493	HQIFYPAGDZCFPD-CXUHLZMHSA-N	334.353	1.736	30	50	EDEA	
O=C(O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1	3574991	KCBAQQOOIWPYMN-MHWRWJLKSA-N	334.353	1.462	30	50	EDEA	
Cn1ccnc1N1CCC(/N=C(/O)[C@@H]2CCc3n[nH]cc3C2)CC1	328772940	RPLFKUIWLZZIBM-GFCCVEGCSA-N	328.420	1.874	30	50	EDEA	
C=CCN(Cc1cccc(OCC)c1)C(=O)Cc1cnc(N)[nH]c1=O	65499688	ZDEXENVIEJZBMM-UHFFFAOYSA-N	342.399	1.508	30	50	EDEA	
Cn1cnnc1[C@H]1CN(/C(O)=N/Cc2cc(F)ccc2F)CCO1	328620592	HBVAFQXVAMZYAG-CYBMUJFWSA-N	337.330	1.581	30	50	EDEA	
C=C(C)COc1ccccc1NC(=O)[C@H]1CCCN(CC(N)=O)C1	952961698	VKIGNRAQLUXCQG-AWEZNQCLSA-N	331.416	1.777	30	50	EDEA	
N#Cc1ccc(Br)c(CN2CCC[C@@](O)(C(N)=O)C2)c1	225482092	XQXBNOIZFYHOIK-AWEZNQCLSA-N	338.205	1.133	30	50	EDEA	
CC(=O)N1CCC[C@@H]1C(=O)Nc1cc(C)n(-c2cccc(C#N)c2)n1	372490436	LFYOTCAVWGAWHT-MRXNPFEDSA-N	337.383	2.002	30	50	EDEA	
C#CCCC1(CCC(=O)NS(=O)(=O)c2cnn(CCF)c2)N=N1	2325901069	SIGCCXWWYMEAPJ-UHFFFAOYSA-N	341.368	1.013	30	50	EDEA	
C=C[C@H](N[C@@H]1CCCN(Cc2ccc(F)cc2F)C1=O)C(=O)OC	253395038	DSBCIMHQZBQLRD-LSDHHAIUSA-N	338.354	1.773	30	50	EDEA	
Cc1ccccc1C/N=C(/O)CN1CCO[C@@H](c2nncn2C)C1	328628676	HMEYDUBANYRIHT-OAHLLOKOSA-N	329.404	1.654	30	50	EDEA	
CSCC[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O	4687033	PEOGJKKYAGYNED-LLVKDONJSA-N	341.454	1.807	30	50	EDEA	
Cn1c(CO)nnc1[C@@H]1CCCN(Cc2cc(C#CCO)cs2)C1	828644590	HTPWMIFPNVITML-CQSZACIVSA-N	346.456	1.092	30	50	EDEA	
N#C[C@H](NC(=O)[C@@H]1CCS1(=O)=O)c1ccc(Cl)c(Cl)c1	1875368186	XRXNFKCKDMSQQL-QWRGUYRKSA-N	333.196	1.861	30	50	EDEA	
N#Cc1cccc(C2(C(=O)N[C@@H]3C[C@@H](O)C34CCOCC4)CC2)c1	888094639	GSAIKHXDCQAEKC-HZPDHXFCSA-N	326.396	1.636	30	50	EDEA	
CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)CC#N)cn2)CC1	276254497	NVFOOTQSEZQARC-UHFFFAOYSA-N	346.391	1.386	30	50	EDEA	
CC(C)(C)OC(=O)N1CC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1	169810229	JGJAAWHJOWNRBD-UHFFFAOYSA-N	349.240	1.974	30	50	EDEA	
Cc1cn2c(n1)CC[C@@H](NS(=O)(=O)c1cnc(C)c(C#N)c1)C2	253432418	KGYLMCSGPBHHTA-CYBMUJFWSA-N	331.401	1.060	30	50	EDEA	
N#Cc1cc(CS(=O)(=O)N2C[C@H](CN)CC23CCC3)cs1	2325801079	VGHOSMUBRXMXFN-LBPRGKRZSA-N	325.459	1.653	30	50	EDEA	
C=CCN(Cc1ccc(C)s1)C(=O)C[C@H]1C(=O)N(C)C(=O)N1C	55154128	KEQLFLQNUNSTLK-ZDUSSCGKSA-N	335.429	1.854	30	50	EDEA	
CO[C@@H]1C[C@H](c2nc(C)no2)N(C/C(O)=N/C2(C#N)CCCC2)C1	328623733	JJTFIOICVDMDHQ-CHWSQXEVSA-N	333.392	1.933	30	50	EDEA	
N#C[C@@H]1CN(C(=O)c2cccnc2N2CCCC2)CCN1C1CC1	370989870	GBFLYQACYNBJCG-OAHLLOKOSA-N	325.416	1.494	30	50	EDEA	
C[C@H]1CN(c2ncc(Br)cc2C#N)CC[S@@](=O)C1	295093675	SMIKUOGWXXWOSY-NIVTXAMTSA-N	328.235	1.921	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-])[C@@H]1C[C@@H]31	252428572	NBPCIVDKMLSMAG-RWZVGKGQSA-N	337.335	1.982	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2CCCn3nc(C(=O)O)cc32)N=N1	952876120	APRJOLZNCLBMPL-LLVKDONJSA-N	329.360	1.888	30	50	EDEA	
N#CCCCN1CCN(S(=O)(=O)c2cccc3cnccc23)CC1	1875275213	BLGAXPPNDQJXLC-UHFFFAOYSA-N	344.440	1.845	30	50	EDEA	
COCC[C@@H](C)NC(=O)Nc1ccc(S(=O)(=O)[C@@H](C)C#N)cc1	170616938	BFTRRBWASIQYNP-NEPJUHHUSA-N	339.417	1.919	30	50	EDEA	
C=CCN(Cc1ccc(C(=O)O)cc1F)[C@H]1CCS(=O)(=O)C1	652399602	UUWDOJYEIXLMMQ-ZDUSSCGKSA-N	327.377	1.699	30	50	EDEA	
COc1ccc(C(=O)N2CCOC[C@H]2C#N)cc1Br	330929914	OFGRPFZIPBCQQA-SNVBAGLBSA-N	325.162	1.822	30	50	EDEA	
COc1ccc(OC)c([C@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)c1	19882040	BXYBRGVFQHVQQF-INIZCTEOSA-N	348.399	1.550	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n2CCCN3Cc2ccco2)n(C)c1=O	4249261	KFXWBYSXYYKXQT-UHFFFAOYSA-N	341.371	1.086	30	50	EDEA	
COC(=O)/C=C1\SC(N/N=C/c2ccc(N(C)C)cc2)=NC1=O	8994222	JWDMCJVUPCYXNH-OOBCCFMBSA-N	332.385	1.362	30	50	EDEA	
O=C(CC1=C(c2cccs2)CCC1=O)NCCc1cc(=O)[nH]cn1	23337969	URWPFVSTFVZUDE-UHFFFAOYSA-N	343.408	1.697	30	50	EDEA	
COCC[C@](C)(C#N)NS(=O)(=O)c1cc(OC)ccc1OC	253395179	PGZHZULUOGPIAH-CQSZACIVSA-N	328.390	1.301	30	50	EDEA	
Cc1cnc(NC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)s1	150915873	YHDBSUGKQIIWGW-SNVBAGLBSA-N	343.416	1.856	30	50	EDEA	
C=CCN1CCCN(S(=O)(=O)c2ccc3nc(O)[nH]c3c2)CC1	1875298398	ZGXYKNWPHACOSR-UHFFFAOYSA-N	336.417	1.151	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2ccccc2S(=O)(=O)NC)N=N1	1875382210	UXPOMLLCWGXJEF-UHFFFAOYSA-N	348.428	1.567	30	50	EDEA	
Cn1cc(B2OC(C)(C)C(C)(C)O2)cc1B1OC(C)(C)C(C)(C)O1	169951913	IJBHSWGFCDPVPD-UHFFFAOYSA-N	333.046	1.624	30	50	EDEA	in-vitro
CSCCC/N=C(/O)NC[C@@H]1C[C@H](F)CN1c1nnc(C)o1	328632232	LEXBUYKHLRAKAE-QWRGUYRKSA-N	331.417	1.552	30	50	EDEA	
C[C@H](N/C(O)=N/CCn1c(=O)oc2ccccc21)c1cnn(C)c1	328594366	FWQJLPUAQWBZAF-NSHDSACASA-N	329.360	1.593	30	50	EDEA	
CC(C)(C)n1ncc2c(O)nc(N3CCN(C4CC4)[C@@H](C#N)C3)nc21	363521200	XTJHIRRTQVNBRO-LBPRGKRZSA-N	341.419	1.463	30	50	EDEA	
C=C(C)COc1ccccc1C(=O)N1CCn2nc(CO)cc2C1	217709645	NOKJPWVKCXHTDI-UHFFFAOYSA-N	327.384	1.986	30	50	EDEA	
Cc1ccc(S(=O)(=O)NCCN(C)c2nccnc2C#N)cc1	240465821	GALVJLZCQIVDBY-UHFFFAOYSA-N	331.401	1.071	30	50	EDEA	
O=C(N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)[C@@H]1CO1	1875372505	HFAIRCMHODMULM-JQWIXIFHSA-N	328.290	1.321	30	50	EDEA	
CCOc1ncccc1S(=O)(=O)NC(=O)c1cc(C#N)ccc1C	1875312495	FCUOJMZSDXVRAZ-UHFFFAOYSA-N	345.380	1.779	30	50	EDEA	
CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	100011170	WXRGJQZMGGGTSS-SNVBAGLBSA-N	328.365	1.533	30	50	EDEA	in-vitro
COC(=O)C1(NC(=O)COc2ccc(CC#N)cc2)CCSCC1	170591033	CEKOZKFOUFHHDS-UHFFFAOYSA-N	348.424	1.686	30	50	EDEA	
CC[C@H]1CN2CCC[C@@H]2CN1C(=O)C(=O)Nc1ccc(C#N)cc1	170603775	GCMBMSTWGMIHMT-JKSUJKDBSA-N	326.400	1.582	30	50	EDEA	
CN1CCC(C#N)(c2nc(-c3cccc(-n4ccnc4)n3)no2)CC1	2325799084	SWUOFKMLFFGVGY-UHFFFAOYSA-N	335.371	1.804	30	50	EDEA	
Cc1ccc(C#N)cc1S(=O)(=O)NCc1ccccc1CC(=O)O	325307784	XRNGPWINBHZQHU-UHFFFAOYSA-N	344.392	1.972	30	50	EDEA	
Cc1c([C@H]2[C@H](NCc3ccc(C#N)s3)CC(=O)N2C)cnn1C	328625519	KVCDKYUMJBTLHJ-ZBFHGGJFSA-N	329.429	1.723	30	50	EDEA	
CCOc1cc(N2CC[C@@](/N=C(/C)O)(c3noc(C)n3)C2)ncn1	328612728	PNGPFAYYOMHDBM-HNNXBMFYSA-N	332.364	1.649	30	50	EDEA	
C[C@H]1CN(/C(O)=N/Cc2noc3c2CCCC3)C[C@@H](C)S1(=O)=O	329612983	ORGAFLFJVAIQOR-PHIMTYICSA-N	341.433	1.475	30	50	EDEA	
Cn1cnnc1C[C@@]1(O)CCCN(Cc2cccc(C#N)c2F)C1	888077510	FYECTIUVDSMWQZ-KRWDZBQOSA-N	329.379	1.395	30	50	EDEA	
CC(C)[C@@H](NCC(=O)N(CCC#N)CCC#N)C(=O)OC(C)(C)C	408513811	VRQIFKMJGAOMRE-OAHLLOKOSA-N	336.436	1.598	30	50	EDEA	
CC1=NN(C(=O)COc2ccccc2C#N)[C@@](O)(C(F)(F)F)C1	5063917	DPNROWXTTZPQEA-ZDUSSCGKSA-N	327.262	1.796	30	50	EDEA	
N=C(NOC(=O)c1ccccc1)c1c(O)nc(=O)n2c1CCCCC2	1775973512	TVEASFGTMNLIBC-UHFFFAOYSA-N	342.355	1.362	30	50	EDEA	
CCOC(=O)C1=C(N)Oc2ccccc2[C@@H]1[C@@H](C#N)C(=O)OCC	75894	WTICPMGJMIXVNO-DGCLKSJQSA-N	330.340	1.599	30	50	EDEA	
COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)c([N+](=O)[O-])c1	170008377	MVBAWMUXYMVVFA-UHFFFAOYSA-N	325.101	1.820	30	50	EDEA	
CCN(CC(=O)O)C1CC(/N=C(/O)Cc2c[nH]c3ncccc23)C1	328632514	LJDTUYBIYNGAOH-UHFFFAOYSA-N	330.388	1.999	30	50	EDEA	
Cn1ccnc(N2CCC(/N=C(/O)COc3ccccc3)CC2)c1=O	328628835	HPOSOKNYYDKZQQ-UHFFFAOYSA-N	342.399	1.785	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1CCC[C@H]1CN1CCCCC1	253433205	TZIIUQCNXWLIDG-AWEZNQCLSA-N	334.445	1.592	30	50	EDEA	
C=CCN1C[C@@H]2CN(C(=O)CCc3scnc3C)C[C@]2(C(=O)O)C1	91896219	GRXNCGHVUZZRRJ-CXAGYDPISA-N	349.456	1.415	30	50	EDEA	
CC(C)(C)OC(=O)N1CCC([C@@H]2OCC[C@H]2NC(=O)CC#N)CC1	888093782	QRADVYMQBHKAIO-HIFRSBDPSA-N	337.420	1.821	30	50	EDEA	
Cn1ccnc(N2CCC(N/C(O)=N/Cc3ccccc3)CC2)c1=O	328632537	LJVDVYGDEAMBFU-UHFFFAOYSA-N	341.415	1.453	30	50	EDEA	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)O)c(OC)c1	4638163	NWNBFXOOUAKJGP-CQSZACIVSA-N	335.312	1.073	30	50	EDEA	
N#Cc1c(F)cccc1C(=O)N1CCC([C@H]2OCC[C@@H]2C(N)=O)CC1	367041315	USIUTCLKPFNFSI-XJKSGUPXSA-N	345.374	1.440	30	50	EDEA	
C[C@H](/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1ccnn1C)n1cncn1	328638185	PATCQBWSFPRPNJ-DYEKYZERSA-N	335.387	1.142	30	50	EDEA	
C=CCn1cc(CNCCn2nc(O)c3ccccc3c2=O)c(C)n1	63832753	MVMYUKMZPRKQSO-UHFFFAOYSA-N	339.399	1.583	30	50	EDEA	
CCC[C@@H]1CN(c2ccnc(OC)c2C#N)C[C@H]1NS(C)(=O)=O	85532670	QYVRFPVQPSTDTJ-DGCLKSJQSA-N	338.433	1.116	30	50	EDEA	
CCC#CCN1CCC[C@H](c2nnc(Cn3ccnc3C)n2C)C1	95374179	UVMWTMLTXYENGY-INIZCTEOSA-N	326.448	1.961	30	50	EDEA	
OCC#Cc1ccc(CN2CCOc3ccc(CO)cc3C2)s1	670452781	QCDBQFCFKBIWMN-UHFFFAOYSA-N	329.421	1.979	30	50	EDEA	
OC[C@H]1CCCN1/N=C/c1ccc(OCCN2CCOCC2)cc1	1875269676	DWJKCJZAXOZZBE-GMYFBSLISA-N	333.432	1.188	30	50	EDEA	
COC[C@H]1COCCN1C(=O)C1CCN(c2ccc(C#N)cn2)CC1	1875271789	CIYBJXPSAKKYMQ-INIZCTEOSA-N	344.415	1.043	30	50	EDEA	
CN(C)[C@@H]1CN(CCOc2ccc(C#N)cc2)C[C@@H]1n1ccnn1	859753929	NETRDRGCEOQBJG-SJORKVTESA-N	326.404	1.016	30	50	EDEA	
O=C1C[C@H](/C(O)=N/c2ncn[nH]2)CN1c1ccc2c(c1)OCCO2	23143211	QYRHWAAXFBNGIM-VIFPVBQESA-N	329.316	1.217	30	50	EDEA	
O=[N+]([O-])c1ccc(O)c(NC(=S)N[C@H]2CC[S@@+](=O)(O)C2)c1	334158567	VKCKWGJJPGASAO-ZETCQYMHSA-O	332.383	1.332	30	50	EDEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1	245226678	IAYDKOSTOQHWAU-YZXKGSGOSA-N	337.335	1.982	30	50	EDEA	
CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1ccc(C#N)c(Cl)c1)C2	952849380	BIUQWEIPPYFPAT-DYVFJYSZSA-N	347.802	1.436	30	50	EDEA	
C#CCO[C@H](C)C(=O)N(C)C[C@H]1CCc2nc(C(F)(F)F)cn2C1	952994352	CMAIRYMWSRVOHA-VXGBXAGGSA-N	343.349	1.961	30	50	EDEA	
Cc1c[nH]c(C#N)nc1=N[C@@H]1C[C@H](Cn2cc(Cl)cn2)C[C@H]1O	1875399492	XWAIHIAIVOJCLM-CYZMBNFOSA-N	332.795	1.180	30	50	EDEA	
CCN1C[C@@]2(C[C@@H](O)[C@H](Nc3nc(C)cc(C#N)n3)C2)[C@H]1C(C)C	888099373	WLTZAKCJXLUDNV-YFHUEUNASA-N	329.448	1.938	30	50	EDEA	
CNC(=O)N[C@H]1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)C1	170597066	RVHLZUNSUGCFTI-LBPRGKRZSA-N	335.795	1.153	30	50	EDEA	
CCCc1nnc(N2C[C@H](C(=O)N3CCC(C#N)CC3)CC2=O)s1	1857735848	CKXMAJRUWQNDKM-GFCCVEGCSA-N	347.444	1.606	30	50	EDEA	
CCS(=O)(=O)N1CCN(c2nc3ccccc3c(C)c2C#N)CC1	450292706	IMYUVOTUDHOKDX-UHFFFAOYSA-N	344.440	1.887	30	50	EDEA	
CCCc1n[nH]cc1/C(O)=N/[C@@H]1CCCN(c2nccn(C)c2=O)C1	328627693	GMUKMQLZXQZLLK-GFCCVEGCSA-N	344.419	1.430	30	50	EDEA	
C=C(C)CN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CC)c(=O)n1C	10386939	BGXZUYNNKXNRRR-NSHDSACASA-N	330.392	1.250	30	50	EDEA	
N#CCOc1ccccc1C(=O)N[C@@H]1CCC[C@@H]1N1CC[C@@H](O)C1	818525135	NNJBVXZLMHRHEJ-BMFZPTHFSA-N	329.400	1.306	30	50	EDEA	
C=CCn1c(=O)c(C(=O)NC[C@H]2CCCO2)c(O)c2ccccc21	109776326	JWORWZQKKIDFTO-GFCCVEGCSA-N	328.368	1.802	30	50	EDEA	
CCN1CCN(C(O)=Nc2nc(C)c(C)o2)C[C@@H]1c1nccn1C	328631240	QQSRGZQEPAQRLY-CYBMUJFWSA-N	332.408	1.949	30	50	EDEA	
Cc1ccc(C#N)c(N2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)n1	161233177	CXOLVOWNBMZLOU-SFHVURJKSA-N	343.475	1.493	30	50	EDEA	
CN(C)c1nc(O)cc([C@@H]2CCN(C(=O)c3ccc(C#N)n3C)C2)n1	864834868	CWUCGJHVTNSZCQ-LLVKDONJSA-N	340.387	1.088	30	50	EDEA	
CN(C)C[C@@]1(CO)CCCN(C(=O)NCc2ccc(C#N)cc2)C1	534577633	VEWUCVPILXHHSO-SFHVURJKSA-N	330.432	1.404	30	50	EDEA	
CC1(C#N)CCN(C[C@@H](O)C2(S(=O)(=O)NC(C)(C)C)CC2)CC1	1875274968	HPRYRRNOBSCDEV-CYBMUJFWSA-N	343.493	1.223	30	50	EDEA	
N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)Cc2ccncc2)cc1	1565529981	YQFPKUYRBQYTHP-ROUUACIJSA-N	337.379	1.848	30	50	EDEA	
CN(Cc1cccnc1)C[C@@H]1CCN(C(=O)c2cc(C#N)cn2C)C1	190633766	NVPBVFIGVKWIBO-INIZCTEOSA-N	337.427	1.886	30	50	EDEA	
Nc1nnnn1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1	314846	VWYQYPAKHCHCLN-YBFXNURJSA-N	330.355	1.990	30	50	EDEA	
C=CCN1C[C@]2(C(=O)O)CN(c3ncnc4sccc34)C[C@@H]2C1=O	216590391	JBDKTNJRXJIJFF-BZNIZROVSA-N	344.396	1.227	30	50	EDEA	
C=CCC(C)(C)c1nccn1CCS(=O)(=O)N1CCOCC1	1857727240	NOLJZVPJTVCLCQ-UHFFFAOYSA-N	327.450	1.399	30	50	EDEA	
CN1CCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2C#N)CC1	162381371	YDMYDZAXGMNPKT-KRWDZBQOSA-N	330.407	1.436	30	50	EDEA	
C=CCN(C(=O)Cc1cnc2c(C)cccn12)[C@H]1CCS(=O)(=O)C1	65372213	OJCWEJYGCBZZMH-AWEZNQCLSA-N	347.440	1.387	30	50	EDEA	
Cc1nnc([C@@H]2COCCN2C(=O)[C@H](C)Oc2ccccc2C#N)o1	328609957	GFPRRRRMXMYALV-FZMZJTMJSA-N	342.355	1.617	30	50	EDEA	
Cc1cc(NC[C@@H]2CCS(=O)(=O)C2)nn1-c1cccc(C#N)c1	377106152	YRTSZLUTRZGNDI-AWEZNQCLSA-N	330.413	1.899	30	50	EDEA	
COCCN1CCC[C@@]2(CCN(C(=O)c3ccc(C#N)cc3)C2)C1=O	92004714	SOXKJXDGIZSAJN-IBGZPJMESA-N	341.411	1.659	30	50	EDEA	
Cc1nnc(N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)s1	952992259	CFQVXKWXNBMING-UHFFFAOYSA-N	330.373	1.953	30	50	EDEA	
CO[C@@H]1C[C@@H](COc2cccnc2)N(C(=O)c2cc(C#N)ccn2)C1	886035474	WVKGPKTWQHRBNT-GOEBONIOSA-N	338.367	1.657	30	50	EDEA	
CC(C)[C@H]1N(C)C[C@]12C[C@@H](O)[C@H](NC(=O)c1cc(C#N)ccn1)C2	888094776	JMTWARXIMIFSHN-KONPQCLYSA-N	328.416	1.163	30	50	EDEA	
COc1ccc(C#N)cc1CN1C[C@H](n2ccnn2)[C@H](N(C)C)C1	888094505	XDDYLOLKMWMRFA-CVEARBPZSA-N	326.404	1.145	30	50	EDEA	
COc1cc(C(=O)N[C@@H]2CN(C)C[C@H]2c2cncn2C)ccc1C#N	1775960144	UQDUVVBSUCZART-HUUCEWRRSA-N	339.399	1.128	30	50	EDEA	
C=C(C)CNC(=O)C[C@@H]1C(=O)NCCN1CCCc1ccccc1	11704801	FJTRVNOCBWRRGN-QGZVFWFLSA-N	329.444	1.502	30	50	EDEA	
CCOC(=O)[C@@H]1[C@@H](C)C=C[C@H]2CN(C(=O)c3cc(C#N)cn3C)C[C@H]21	1857709777	QWJOFRKNOUJGQF-MKVSYHDVSA-N	341.411	1.970	30	50	EDEA	
COCCCOC1CCN(S(=O)(=O)c2ccc(C#N)nc2)CC1	266263024	ZVEDDUDSKGVDCZ-UHFFFAOYSA-N	339.417	1.159	30	50	EDEA	
Cc1oncc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)[C@H](C)n1cncn1	328650669	VQYBRHWMIXGQRW-BPNCWPANSA-N	336.371	1.705	30	50	EDEA	
CN(Cc1nccc(N)n1)[C@@H]1CCCN(c2ccc(C#N)cn2)CC1	328628209	GZKBYOWPINNTQJ-OAHLLOKOSA-N	337.431	1.816	30	50	EDEA	
CC(C)[C@@H]1C[C@H](C/C(O)=N/C[C@@H]2CS(=O)(=O)CCO2)CCO1	329322571	UVQFDWNEEYNQPP-MCIONIFRSA-N	333.450	1.598	30	50	EDEA	
CC(C)n1cc([C@]2(O)CCCN(Cc3cc(C#N)n(C)c3)C2)nn1	285662325	YOJHXTAFGJNRSW-KRWDZBQOSA-N	328.420	1.553	30	50	EDEA	
Cc1ncncc1C(=O)N[C@@H]1COCC[C@H]1Oc1ccc(C#N)cc1	223157162	KGWIHUFFHJBNEK-IAGOWNOFSA-N	338.367	1.623	30	50	EDEA	
O=[S@+]1(O)C[C@H]2NC(=S)N(c3ccc(Br)cc3)[C@H]2C1	334158218	YODNIQJOXXTIFX-ZJUUUORDSA-P	348.267	1.867	30	50	EDEA	
Cc1cc(C[C@H]2CN(Cc3ccc(C#CCO)cc3)C[C@@H]2O)on1	1615964591	NAHHHHNHAMXXJI-HKUYNNGSSA-N	326.396	1.362	30	50	EDEA	
Cc1nnc([C@]23CC[C@H]2CCN3C(=O)c2cccc(C#CCO)c2)o1	1857529543	XNPMXTPTDQUUEX-LPHOPBHVSA-N	337.379	1.873	30	50	EDEA	
C/N=C(/O)C1(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)CC1	328655376	YGSIKSCESYNZJE-KBPBESRZSA-N	349.410	1.214	30	50	EDEA	
N#Cc1ccc(CNC(=O)N2CCCN(C(=O)C3CC3)CC2)c(F)c1	129171126	UYSFKLPGHNVJNL-UHFFFAOYSA-N	344.390	1.851	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cn(CC[C@@H]3CCCCN3)nn2)N=N1	2325900710	GQMIFGLGNBQDQM-AWEZNQCLSA-N	343.435	1.506	30	50	EDEA	
C=CCN1N=C(C)Cn2c1nc1c2c(=O)n(CCCC)c(=O)n1C	10330699	FLTZTSUUGVETHO-UHFFFAOYSA-N	330.392	1.079	30	50	EDEA	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	100035092	IXORZMNAPKEEDV-SNTJWBGVSA-N	346.379	1.027	30	50	EDEA	endogenous,in-man
N#Cc1cccc(C(=O)N2CCC(N3CCC[C@H]3C(N)=O)CC2)c1	363089896	OQQBMGQEPWVPRU-INIZCTEOSA-N	326.400	1.113	30	50	EDEA	
CN1CCC[C@@H](CNC(=O)c2ccnc(C#N)c2)[C@@H]1c1ccnn1C	331706416	HWEBXUJGAVGMLR-WMLDXEAASA-N	338.415	1.500	30	50	EDEA	
CN(C)[C@H]1CN(C(=O)c2cccc(-c3cc(C#N)ccn3)c2)C[C@@H]1O	426434409	CDKUOTTWPOSHCG-ROUUACIJSA-N	336.395	1.367	30	50	EDEA	
N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1ccc(Cl)cc1	137143476	DEPSISFGISXDCR-PRDDIWRISA-N	329.834	1.823	30	50	EDEA	
N#CC1(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)CCSCC1	162313202	HVGMBQUBEZOXOR-OAHLLOKOSA-N	343.452	1.941	30	50	EDEA	
C=CC[C@]1(CO)CCCN(Cc2cnc(N3CCOCC3)nc2)C1	91746607	WOUOQTQRGCURHQ-SFHVURJKSA-N	332.448	1.464	30	50	EDEA	
C[C@@]12CN(C(=O)Nc3ccc(F)c(C#N)c3)C[C@@]1(C)C(=O)NC2=O	952995410	LICBSGZJWHMVAA-HOTGVXAUSA-N	330.319	1.214	30	50	EDEA	
C#CC[C@@H](NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OC	408520136	MANMLEMNNPKGGR-OAHLLOKOSA-N	344.411	1.395	30	50	EDEA	
C[C@@H]1CN(/C(O)=N/CCc2cccc(C#N)c2)C[C@H]1N1CCOCC1	328588043	MUJGEASXRHHYQI-CRAIPNDOSA-N	342.443	1.667	30	50	EDEA	
CC(C)[C@@H]1C[C@H](C/C(O)=N/C[C@H]2CS(=O)(=O)CCO2)CCO1	329322573	UVQFDWNEEYNQPP-RDBSUJKOSA-N	333.450	1.598	30	50	EDEA	
C=C(CNC(=O)N1CCO[C@H](CS(C)(=O)=O)C1)c1ccccc1	894847787	HBWBSHQFAQNFKW-HNNXBMFYSA-N	338.429	1.155	30	50	EDEA	
COC(=O)[C@@H](CNC(=O)c1cc(C#N)oc1C)Cc1ccc(O)cc1	280609752	KBESQTZBLPAFRV-CYBMUJFWSA-N	342.351	1.927	30	50	EDEA	
C#CC(C)(C)N(C)S(=O)(=O)c1ccc(C(=O)OC)cc1OC	282494000	JWRGDBJDINFPOY-UHFFFAOYSA-N	325.386	1.514	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)NC2CCN(CC(=O)O)CC2)c1	1506419937	MRHDCTDFTUFYOF-UHFFFAOYSA-N	344.411	1.088	30	50	EDEA	
CN(C)c1nccc([C@@H]2CN(/C(O)=N/Cc3cscn3)CCO2)n1	328633090	SKLJZJOXMOZTBX-ZDUSSCGKSA-N	348.432	1.487	30	50	EDEA	
CO[C@@H]1C[C@@H](c2nncn2C)N(Cc2cn3ccccc3c2C#N)C1	344520642	SJWRJEHUWCBEFS-PBHICJAKSA-N	336.399	1.901	30	50	EDEA	
C=CCNC(=S)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1	4821199	PNQJQECZBZVUKS-NSHDSACASA-N	330.500	1.798	30	50	EDEA	
O/C(=N/CCc1cscn1)N1CCOC[C@@H]1[C@@H]1CCC[C@H]1O	329055635	MBOIIJGJWWIXFV-BFHYXJOUSA-N	325.434	1.461	30	50	EDEA	
N#C[C@@H]1CN(C(=O)c2ccc(N3CCCC3=O)cc2)CCN1C1CC1	377682612	YNAZOGPHWPKQRY-QGZVFWFLSA-N	338.411	1.626	30	50	EDEA	
N=c1[nH]nc(CNC(=O)CC2=C(c3ccccc3)CCC2=O)s1	426582896	UYKCDSJNOUWWHQ-UHFFFAOYSA-N	328.397	1.774	30	50	EDEA	
N#Cc1ccc(F)cc1CN1CCC([C@H](O)C(=O)NC2CC2)CC1	299739191	LRDDXJTUMKRHKZ-KRWDZBQOSA-N	331.391	1.549	30	50	EDEA	
C#CCO[C@H](C)C(=O)N1CC(C)(c2nnc(-c3ccccn3)o2)C1	952894335	ZMHQBQOTEJHCNY-GFCCVEGCSA-N	326.356	1.270	30	50	EDEA	
COc1nc(NC2CCN(c3ncccc3C#N)CC2)ncc1F	1772700268	ANBVNSGCGKWRRZ-UHFFFAOYSA-N	328.351	1.972	30	50	EDEA	
CCOc1ncccc1N=C(O)N1CCOC[C@@H]1c1nnc(C)o1	328637978	WEUWMBRCKSFONR-GFCCVEGCSA-N	333.348	1.791	30	50	EDEA	
CCn1cnnc1[C@H]1CN(Cc2ccc(OC)c(C#N)c2)CCO1	328649357	VAOFGXHTMJEWTI-MRXNPFEDSA-N	327.388	1.752	30	50	EDEA	
O/C(=N/C[C@@H]1C[C@H](F)CN1Cc1cncnc1)Nc1cccnc1	328648902	UUGRQAWFTSJVJQ-ZFWWWQNUSA-N	330.367	1.810	30	50	EDEA	
N#Cc1cccc(C(=O)N2C[C@H](CO)[C@H](CN3CCCCC3)C2)c1	92037132	MIVHVZMVGQMBQS-QZTJIDSGSA-N	327.428	1.725	30	50	EDEA	
CCn1c(O)nnc1[C@@H]1C[C@H](OC)CN1Cc1cccc(C#N)c1	1775956985	LCXRYORHWFZACL-GJZGRUSLSA-N	327.388	1.837	30	50	EDEA	
CN1C(=O)CC[C@@H](NCc2ccc(C#N)c(F)c2)[C@@H]1c1ccnn1C	421358805	UXLCQUVINZPNOH-CRAIPNDOSA-N	341.390	1.883	30	50	EDEA	
Cc1cc(N2CCC[C@@H](NC[C@@H](O)c3ccc(C#N)cc3)C2)n(C)n1	819265468	FZJFBTJEQJQLJY-QZTJIDSGSA-N	339.443	1.892	30	50	EDEA	
N#Cc1ccc(N2CCC(C(=O)N[C@H]3CC[S@@](=O)C3)CC2)c(F)c1	353372207	HNVZDRYPHHCGKE-LFPIHBKWSA-N	349.431	1.551	30	50	EDEA	
Cc1noc([C@@H]2CN(C3CN(c4cccc(F)c4C#N)C3)CCO2)n1	685941153	TUEPONQJJAUWKZ-INIZCTEOSA-N	343.362	1.651	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(Cc3nccn3C)CC2)N=N1	952882566	VPZRLFLBWYONOT-UHFFFAOYSA-N	328.420	1.420	30	50	EDEA	
N#Cc1ccc(NC(=O)N2C[C@H](CO)[C@@H](CO)C2)c2ccccc12	1565527484	OIVFJPZNQDAQIB-ZIAGYGMSSA-N	325.368	1.776	30	50	EDEA	
CC[C@H](C#N)N1CCN(S(=O)(=O)c2cc(C)sc2C)CC1	161728802	DFWIXGIHDKQHDA-CYBMUJFWSA-N	327.475	1.973	30	50	EDEA	
COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCCC#N)ccc1O	4113741	FEDVIIGBGKIRDP-CQSZACIVSA-N	331.328	1.486	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N2CCC(N3CCC[C@@H](C(=O)O)C3)CC2)c1	426673975	DEAGHNQYMJHQKH-CYBMUJFWSA-N	330.388	1.288	30	50	EDEA	
CC(=O)N1CCN(C[C@H]2CC[C@@H](Cc3cccc(C#N)n3)O2)CC1	952854555	GJRJTKJRHIPPES-ZWKOTPCHSA-N	328.416	1.207	30	50	EDEA	
CN1C(=O)CC[C@H](CNc2cncc(C#N)n2)[C@H]1c1cnn(C)c1	886088656	CETHCZSWLYHTLM-BZNIZROVSA-N	325.376	1.103	30	50	EDEA	
CC[C@@H](C)C(=O)N1CCC[C@H](C(=O)NCc2ccnc(C#N)c2)C1	1362624286	XVOCJQVHVVMVKV-HIFRSBDPSA-N	328.416	1.854	30	50	EDEA	
C=CCNC(=O)c1ccc(NC(=O)N2CCCN(C(C)=O)CC2)cc1	170629369	QUKSHKDBNFSYKT-UHFFFAOYSA-N	344.415	1.689	30	50	EDEA	
C=CCN1C(=O)NC(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O	1225835	GNIRWTYJVYLSCK-XFFZJAGNSA-N	346.339	1.360	30	50	EDEA	
O=C(O)C/N=C(/NS(=O)(=O)c1ccccc1)c1ccc(F)cc1	2236774	FDWJXABUJGXTTG-UHFFFAOYSA-N	336.344	1.635	30	50	EDEA	
CN/C(N)=N/Cc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1	264136236	ZSLLAMCECVDWBU-UHFFFAOYSA-N	342.422	1.581	30	50	EDEA	
C=CCC1(OC)CCN(C(=O)c2cn(C[C@@H]3CCCNC3)nn2)CC1	67722959	NQQOHFZYEQWNNY-OAHLLOKOSA-N	347.463	1.475	30	50	EDEA	
CC(C)c1noc([C@H](Nc2ccc(C#N)nn2)C2CCOCC2)n1	328615757	ZCAWPVXXVUCYPH-CQSZACIVSA-N	328.376	2.434	30	50	EDEA	
C=CCSCC(=O)Oc1ccc(/C=N/n2cnnc2)cc1OC	2679067	DBALWUNOSILCCX-QGMBQPNBSA-N	332.385	1.994	30	50	EDEA	
CCN(CC)C(=O)CN1CCC(/N=C(/O)c2nc(C)oc2C)CC1	328599046	PYHHXRNHHFXQJQ-UHFFFAOYSA-N	336.436	1.929	30	50	EDEA	
C#CCCC1(CCC(=O)N2C[C@H](CC(=O)OC)OCC2(C)C)N=N1	2325892861	LDLVXLUJZDAJSH-ZDUSSCGKSA-N	335.404	1.911	30	50	EDEA	
C#CCCC1(CCNC(=O)C[C@@H]2CCCC[C@@]23NC(=O)NC3=O)N=N1	2325900308	SZDYPXPOPUNATJ-YVEFUNNKSA-N	345.403	1.227	30	50	EDEA	
N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O	20295241	CFUZOEFQPPHMFX-UHFFFAOYSA-N	327.369	1.365	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O	253433025	QXBMLQIHNXCSFT-ZENOOKHLSA-N	342.395	1.769	30	50	EDEA	
N#C[C@@H]1CN(C(=O)NCc2cccnc2)C[C@@]12C(=O)Nc1ccccc12	378259102	BOQCJNOOZATVMQ-AUUYWEPGSA-N	347.378	1.637	30	50	EDEA	
C=CCS(=O)(=O)NC(=O)C1CCN(C(=O)c2ccccc2)CC1	132735840	SERVPWBWFZGNFY-UHFFFAOYSA-N	336.413	1.171	30	50	EDEA	
CN(C)C(=O)N1CCCn2nc(CNc3ccc(C#N)cn3)cc2C1	82099754	PNCAJPQOIZGMGY-UHFFFAOYSA-N	339.403	1.649	30	50	EDEA	
C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)c1[nH]cnc1C)CCN2C	91424997	XOQUIOPVWJDTHQ-SFHVURJKSA-N	345.447	1.043	30	50	EDEA	
N#C[C@@H](OCCS(=O)(=O)N1CCC[C@@H](c2cc[nH]n2)C1)C1CC1	1775989075	BXLQESFAAKSRMA-UKRRQHHQSA-N	338.433	1.238	30	50	EDEA	
N#C[C@@H](OCCS(=O)(=O)N1CCC[C@H](c2cc[nH]n2)C1)C1CC1	1775989073	BXLQESFAAKSRMA-DZGCQCFKSA-N	338.433	1.238	30	50	EDEA	
CC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	204749229	CXWHYRGVSYINDU-UHFFFAOYSA-N	344.264	1.650	30	50	EDEA	in-vitro
O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2cccc3ccccc23)C1	5007321	VGNOKQURJWLOQW-NGWPFTMJSA-N	347.465	1.825	30	50	EDEA	
CN(C)S(=O)(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	203709133	WVHNVROSLBGKJA-UHFFFAOYSA-N	326.227	1.204	30	50	EDEA	
CN(C)[C@H]1C[C@H](C(=O)N[C@H]2CCCN(c3ccccc3C#N)C2)C1	2325784797	KAXKZKQDMLBPAE-ULQDDVLXSA-N	326.444	1.983	30	50	EDEA	
C[C@@H]1C[C@@H](N[C@@H](C(N)=O)c2ccc(C#N)cc2)C(=O)N1c1ccccc1	229835299	IRKAAXHCZQGTFE-FSPWUOQZSA-N	348.406	1.868	30	50	EDEA	
Cc1cncc(N=C(O)N2CC[C@H](N(C)Cc3ncccn3)C2)c1	328656905	ZUAGMWMGQOFWMF-HNNXBMFYSA-N	326.404	1.932	30	50	EDEA	
CN(C[C@H]1CCCN(Cc2cc(F)ccc2C#N)C1)S(C)(=O)=O	253417281	LEFLSOIODGAOEA-CYBMUJFWSA-N	339.436	1.801	30	50	EDEA	
CCn1ccnc(N2CCC(/N=C(/O)Nc3cnns3)CC2)c1=O	330268968	ROZYUGJFQZVSDU-UHFFFAOYSA-N	349.420	1.110	30	50	EDEA	
N#C[C@H]1CN(C(=O)c2ccnc(OC3CCC3)c2)CCN1C1CC1	371287779	SSZZSMSXMLTHKI-HNNXBMFYSA-N	326.400	1.825	30	50	EDEA	
C[C@]1(CS(=O)(=O)N2CCc3c(sc(N)c3C#N)C2)CC1(F)F	1875298267	UXKAXHBHVUJXPZ-GFCCVEGCSA-N	347.412	1.935	30	50	EDEA	
O=C1[C@@H](NCc2cn(-c3ccc(F)cc3Cl)nn2)CCCN1O	895162508	MDKJLEPCIDTUQV-LBPRGKRZSA-N	339.758	1.530	30	50	EDEA	
CC/N=C(\NCc1nncn1C)NC[C@@H]1CCO[C@@H]1c1ccccc1	170650691	BYLZOYZNWOMMKD-DOTOQJQBSA-N	342.447	1.648	30	50	EDEA	
CN1CCC[C@@H](C(=O)N2CCCN(Cc3c[nH]c(C#N)c3)CC2)C1	1775979513	WLLOYHAFWQFYOJ-MRXNPFEDSA-N	329.448	1.262	30	50	EDEA	
C#CC1(OC[C@H](O)CN2CCC(C(=O)OCC)CC2)CCCCC1	12419847	WEQQCVMBILBNPT-QGZVFWFLSA-N	337.460	1.975	30	50	EDEA	
Cc1csc([C@H]2CN(CC(=O)N[C@](C)(C#N)C3CC3)CCO2)n1	249857837	DVELALMPRXYNDG-CZUORRHYSA-N	334.445	1.633	30	50	EDEA	
N#C[C@H](C(=O)NC1CC1)C(=O)[C@@H]1COc2ccc(Br)cc21	136643254	AGMDCAANCKUNLI-NWDGAFQWSA-N	349.184	1.913	30	50	EDEA	
O=C(O)c1cc2n(n1)CCCN(Cc1ccc(C#CCCO)cc1)C2	65528417	CVSKYEFDFALMQU-UHFFFAOYSA-N	339.395	1.721	30	50	EDEA	
Cn1cc([C@@H]2CN(C(=O)/C=C/c3ccccc3C#N)C[C@H]2CO)cn1	365629103	RYQWTXSRLVEULN-VDZMMWBESA-N	336.395	1.539	30	50	EDEA	
C[C@H](C(=O)NC[C@H]1CCCO1)N1CCC(C#N)(c2ccccn2)CC1	373858339	GJCMEVTUDIBFAQ-HZPDHXFCSA-N	342.443	1.622	30	50	EDEA	
C#Cc1cc(F)c(NC(=O)C(=O)N2CCC[C@@]23CCOC3)c(F)c1	375392574	XCJTYUSBNARZOS-KRWDZBQOSA-N	334.322	1.666	30	50	EDEA	
CC(=O)N1CC2(CCN(Cc3cc(C#N)n(C)c3)CC2)C[C@@H]1C(=O)O	91410386	XSBSTQJIMWQFRY-MRXNPFEDSA-N	344.415	1.184	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC[C@@H](n3cc(C(=O)O)nn3)C2)N=N1	952876405	PMNZQWCKIJJMBN-LLVKDONJSA-N	330.348	1.105	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCc3[nH]cc(C(=O)O)c(=O)c3C2)N=N1	1875387693	UALQCLIXTVIVDB-UHFFFAOYSA-N	342.355	1.314	30	50	EDEA	
CNCc1cn(CC2CCN(c3nc(C)cc(C)c3C#N)CC2)nn1	19800012	LXZIYKWYQBJOTN-UHFFFAOYSA-N	339.447	1.798	30	50	EDEA	
Cc1cc2nc3n(c(=O)c2n1CC(=O)Nc1cccc(C#N)c1)CCC3	169780968	GSYMTDJLMGXUJU-UHFFFAOYSA-N	347.378	1.963	30	50	EDEA	
C=CCn1c(S(=O)(=O)CCC2C[C@@H](C)C[C@H](C)C2)n[nH]c1=O	225683629	OIGXFMTUVNBMGY-RYUDHWBXSA-N	327.450	1.994	30	50	EDEA	
N#Cc1ccc(CCC(=O)N2CCOC[C@@H]2[C@@H]2CCC[C@H]2O)cc1	331710932	CVWDVTLRTMLWPQ-RCCFBDPRSA-N	328.412	1.879	30	50	EDEA	
N#CCc1cccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)c1	241965687	UUZWUPZRKXAFDN-UHFFFAOYSA-N	340.368	1.529	30	50	EDEA	
N#Cc1ccc(CS(=O)(=O)N2CC(Oc3nccs3)C2)cc1	1875298205	RIGVFQAORPTIGW-UHFFFAOYSA-N	335.410	1.608	30	50	EDEA	
N#Cc1ccc(CCNC(=O)[C@H]2CCCN(c3cnccn3)C2)cc1	1875267935	HDBMRMJMJFSVSY-KRWDZBQOSA-N	335.411	1.924	30	50	EDEA	
Cn1nccc1[C@@H]1OCC[C@H]1CNS(=O)(=O)c1ccc(C#N)cc1	225547996	WLFIKKAUSHLHET-XJKSGUPXSA-N	346.412	1.348	30	50	EDEA	
C=C(C)CNC(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1OC	12385404	FIHMXQGEJNQLBO-HNNXBMFYSA-N	331.416	1.078	30	50	EDEA	
COC(=O)Cc1cc(O)nc(/N=C(/N)Nc2ccc(C)cc2C)n1	18085882	IKBHJBQFXFAPNY-UHFFFAOYSA-N	329.360	1.573	30	50	EDEA	
CN1CCN(S(=O)(=O)c2ccc(F)cc2C#N)C[C@H]1c1ncc[nH]1	328617805	DBGSKJZLDYWFRK-ZDUSSCGKSA-N	349.391	1.098	30	50	EDEA	
CCNC(=O)N1CCc2ccc(NC(=O)C#CC3CCNCC3)cc21	852846104	QSITWUJKMVLYDE-UHFFFAOYSA-N	340.427	1.720	30	50	EDEA	
CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O	3830206	BWWVAEOLVKTZFQ-ISVUSNJMSA-N	325.434	1.406	30	50	EDEA	world
C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@@]1(O)[C@@H](O)c3c(O)cccc3C(=O)[C@H]21	102070293	PKPHZFVECLENRP-DDGWQLFNSA-N	344.363	1.029	30	50	EDEA	
CNc1c(B2OC(C)(C)C(C)(C)O2)cc(C(=O)OC)cc1[N+](=O)[O-]	170008415	QMELMOZMOAEGKZ-UHFFFAOYSA-N	336.153	1.722	30	50	EDEA	
CCS(=O)(=O)N(C)C1CCN(C(O)=Nc2ccnnc2C)CC1	330133786	RJYVQVOEHCYCED-UHFFFAOYSA-N	341.437	1.076	30	50	EDEA	
CN(C)c1cnc(/C(O)=N/[C@@H]2CCC(O)=N[C@@H]2[C@H]2CCCO2)cn1	330226381	OSVZURIPKKEMAX-HCKVZZMMSA-N	333.392	1.514	30	50	EDEA	
N#C[C@@H]1CN(C(=O)c2ccnc(OC3CCC3)c2)CCN1C1CC1	371287780	SSZZSMSXMLTHKI-OAHLLOKOSA-N	326.400	1.825	30	50	EDEA	
CC(=O)Nc1ccn([C@@H]2CCN(c3nc4ccccn4c3C#N)C2)n1	614734813	ZNMOTNIBENBCAM-CYBMUJFWSA-N	335.371	1.812	30	50	EDEA	
C#Cc1ccc([C@@H]2C[C@H]2C(=O)N[C@H]2C(=O)NCC23CCOCC3)cc1	1875295072	CTXQOJMSHLYMOJ-BBWFWOEESA-N	338.407	1.183	30	50	EDEA	
CC1(C)OB(c2ccc(C(=O)NC[C@H]3CCCO3)cc2)OC1(C)C	169746083	ARPZLVWOFIPRHY-OAHLLOKOSA-N	331.221	1.895	30	50	EDEA	in-vitro
Cn1ccnc(N2CCC[C@@H](/N=C(/O)CCc3ccoc3)C2)c1=O	328624807	CPCLODAZVUNXTP-CQSZACIVSA-N	330.388	1.931	30	50	EDEA	
N#Cc1ccc2ncc(CN[C@@H]3CCCN(c4ccncn4)C3)n2c1	371723295	JTKZCVQGOQXRIJ-OAHLLOKOSA-N	333.399	1.755	30	50	EDEA	
Cc1cc(C(=O)O)c(O)c(S(=O)(=O)Nc2ccc(C#N)nc2)c1	2325749401	XDBOBSHHKVPKLP-UHFFFAOYSA-N	333.325	1.466	30	50	EDEA	
N#Cc1cc2c(=O)n(CCc3n[nH]c4c3CCCC4)ccc2[nH]c1=O	67674222	YGPBTSDNCYLMOQ-UHFFFAOYSA-N	335.367	1.406	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/C2Cc3ccccc3C2)CCO1	328630092	PNOZHBMFIASNSF-HNNXBMFYSA-N	327.388	1.270	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O	253433023	QXBMLQIHNXCSFT-WWGRRREGSA-N	342.395	1.769	30	50	EDEA	
CO[C@@H]1C[C@@H](c2n[nH]c(C3CC3)n2)N(/C(O)=N/[C@@H]2[C@H]3COC[C@H]32)C1	329152847	AVJNCGSVMBNQJP-BNDIWNMDSA-N	333.392	1.003	30	50	EDEA	
Cc1nc(CN(C)[C@@H]2CCN(C(=O)c3ccc(C#N)c(C)n3)C2)no1	374545113	KUWMIYZVNBOWCO-CQSZACIVSA-N	340.387	1.300	30	50	EDEA	
C[C@@H](Oc1ccccc1C#N)C(=O)N(CCC(=O)O)C1CCOCC1	299750025	MLFUWPZGZAARKJ-CYBMUJFWSA-N	346.383	1.808	30	50	EDEA	
COc1ccc(C2=NO[C@H]3[C@H]4CO[C@@H](O4)/C(=N\NC(C)=S)[C@H]23)cc1	824659952	WKUKFHWOJANEEF-XJZUDNLFSA-N	347.396	1.462	30	50	EDEA	
C=CCNC(=O)CNC(=O)c1cccc(-n2ccnc2SC)c1	1857527579	QZOISQPVWIXUCE-UHFFFAOYSA-N	330.413	1.626	30	50	EDEA	
CCN1CCO[C@@H](CNCC2(O)CC(C#N)C2)[C@@H]1c1ccccc1	2325766137	AGFCORYIBKKAGO-FTJRRQOFSA-N	329.444	1.703	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCO2)N=N1	2325891211	YHAPMZWHAUDIIW-LSDHHAIUSA-N	346.431	1.628	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H](CCc2ccncc2)C(=O)O)N=N1	2325900976	PHWNCJASBMKVQL-CQSZACIVSA-N	328.372	1.939	30	50	EDEA	
Cc1cc(C#N)ccc1C(=O)N(C)C[C@H]1OCC[C@H]1c1nc[nH]n1	952888298	GUJUHGLJPXZPLJ-HUUCEWRRSA-N	325.372	1.630	30	50	EDEA	
CCN1CCO[C@@H](CNc2cnccc2C#N)[C@@H]1c1ccnn1C	886080289	SZCCRGLVNONNBC-IRXDYDNUSA-N	326.404	1.561	30	50	EDEA	
CN(C)C(=O)Cn1cc(C(=O)OCCCC#C[Si](C)(C)C)nn1	888099251	DOJDOWXNLLFDNX-UHFFFAOYSA-N	336.468	1.184	30	50	EDEA	
CC[C@H]1OCCC[C@@H]1C(=O)N1CCN(c2ncccc2C#N)CC1	277895982	QUTDJAPXFQUQEM-JKSUJKDBSA-N	328.416	1.807	30	50	EDEA	
C[C@H](Oc1cccc(C#N)c1)C(=O)N1C[C@H](C)[C@@H](N2CCOCC2)C1	229304243	BDTIQTYARGYGIF-MPGHIAIKSA-N	343.427	1.505	30	50	EDEA	
C#CCN1CCC(N[C@H]2CN(Cc3ccccc3)CC[C@H]2CO)CC1	230163692	LTTYGLMKHHQGSQ-FPOVZHCZSA-N	341.499	1.557	30	50	EDEA	
Cn1ccnc(NC2CCC(Oc3ccc(C#N)cn3)CC2)c1=O	253419094	VVRBDBRWIGAWOT-UHFFFAOYSA-N	325.372	1.849	30	50	EDEA	
CN(CCc1cnccn1)/C(O)=N/C1CCN(CC(F)(F)F)CC1	330633268	JRGSHFLDJGWCLN-UHFFFAOYSA-N	345.369	1.892	30	50	EDEA	
C[C@@H](C/N=C(/O)c1cccnc1N1CCCCC1)S(N)(=O)=O	330617859	GSVDOSFQMFCJLJ-NSHDSACASA-N	326.422	1.054	30	50	EDEA	
CC(C)n1cc([C@]2(O)CCN(Cc3cc(F)ccc3C#N)C2)nn1	284912978	PEMXZOYYRNRUEW-KRWDZBQOSA-N	329.379	1.963	30	50	EDEA	
C=CCN1C[C@@]2(C(=O)O)CN(Cc3ccc(Cl)cc3)C[C@H]2C1=O	77354873	VXZKMIGLWPBSCY-YOEHRIQHSA-N	334.803	1.871	30	50	EDEA	
CC(=O)N[C@H]1CCN(C(=O)c2ccc(-c3cccc(C#N)n3)cc2)C1	426511983	CLABKHSGZQELNL-KRWDZBQOSA-N	334.379	1.971	30	50	EDEA	
COc1ccc(C#N)cc1CN1CCC([C@H](O)C(=O)NC2CC2)CC1	299748348	HAXQZBHWKIGKPI-SFHVURJKSA-N	343.427	1.418	30	50	EDEA	
N#C[C@@]1(c2ccccn2)CCCN(C(=O)c2ccn3nncc3c2)C1	1875294136	BITLBONPSCBOBD-SFHVURJKSA-N	332.367	1.822	30	50	EDEA	
N#Cc1nc(N2CCC([C@@H]3CC[C@H](C(N)=O)O3)CC2)ccc1Cl	1775957703	JHXXYEGIIHGCRZ-UONOGXRCSA-N	334.807	1.856	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@]3(CC2)CNC(=O)O3)o1	1506431547	OMUGDNKBKUEOLG-GOSISDBHSA-N	346.383	1.507	30	50	EDEA	
C[C@@H]1CN(/C(O)=N/[C@H]2CCc3nc[nH]c3C2)CCN1CC(F)(F)F	329702478	HVJOFJLIMFZTBU-MNOVXSKESA-N	345.369	1.749	30	50	EDEA	
CCn1cnnc1[C@H]1CN(C(=O)COc2ccccc2C#N)CCO1	328630281	PSQPRLGYJSDCQN-OAHLLOKOSA-N	341.371	1.149	30	50	EDEA	
CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)Nc2nnc(C)s2)cn1	328631677	RGYHUFJWQMNDHV-NWDGAFQWSA-N	336.421	2.309	30	50	EDEA	
Cn1cc(CCC(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)cn1	367841711	VJSLZJMOCQPHFM-OAHLLOKOSA-N	325.372	1.299	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2c(C)nn(CC(=O)OC)c2C)N=N1	2325892342	JWQZHFGRDKBSKT-UHFFFAOYSA-N	345.403	1.645	30	50	EDEA	
C=CCNC(=O)COc1ccc(S(=O)(=O)NCCC)cc1Cl	2875710	XIYXAIKEJKCMAR-UHFFFAOYSA-N	346.836	1.709	30	50	EDEA	
C=CCNS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC(C)C)cc1	6704167	YUMGXOUPOQOFPD-LBPRGKRZSA-N	326.418	1.443	30	50	EDEA	
CO[C@H]1C[C@@H](C(=O)NCc2ncc(-c3cccc(C#N)c3)[nH]2)N(C)C1	345761030	ZMKKRDWZUDXLQH-HOCLYGCPSA-N	339.399	1.284	30	50	EDEA	
COC[C@](C)(C#N)NC(=O)[C@H]1CCCN(C(=O)c2ccc(C)cc2)C1	137145532	LQDQBZBXKMJKAM-LPHOPBHVSA-N	343.427	1.892	30	50	EDEA	
C#CCN(CC#C)S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1	252478896	AWVPIXBZBZCSSY-UHFFFAOYSA-N	326.299	1.834	30	50	EDEA	
CCN(/C(O)=N/[C@@H]1CCCC12CCOCC2)[C@H]1CCS(=O)(=O)C1	328819607	QNHNJCWILBZNKW-UONOGXRCSA-N	344.477	1.759	30	50	EDEA	
COC1(OC)CCOC[C@@H]1NC1CCN(c2ccc(C#N)cc2)CC1	685943531	UBXCHFVAGWUTIE-SFHVURJKSA-N	345.443	1.895	30	50	EDEA	
C[C@@H]1OCC[C@@]12CN(C(=O)C1(c3cccc(C#N)c3)CC1)CCO2	408276502	IRRLECCJCJXFES-IFXJQAMLSA-N	326.396	1.996	30	50	EDEA	
C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C[C@@H](O)C(F)(F)F	408514966	BPNSLISTGDHHDU-IUODEOHRSA-N	327.350	1.988	30	50	EDEA	
C=C(CN1CCNC(=O)[C@@H]1c1cccc(Br)c1)C(=O)O	2325851551	BXBMFOBATILUSZ-LBPRGKRZSA-N	339.189	1.563	30	50	EDEA	
C#CCCC1(CCC(=O)NCc2nc(C3CCOCC3)n[nH]2)N=N1	2325886358	QPLGOQPFEIPSPK-UHFFFAOYSA-N	330.392	1.671	30	50	EDEA	
C#CCCC1(CCNC(=O)CCc2nnc3ccc(OC)nn23)N=N1	2325893634	LXQDRYUTDJXPOB-UHFFFAOYSA-N	341.375	1.147	30	50	EDEA	
COCCN1CCC[C@@]2(CCN(Cc3cc(C#N)n(C)c3)C2)C1=O	91651287	XQQWDCUXIVASRC-SFHVURJKSA-N	330.432	1.358	30	50	EDEA	
C=CCn1c(SC[C@H](O)CO)nc2sc(C)c(C)c2c1=O	298689883	QLEVQLOGPXOFGU-SNVBAGLBSA-N	326.443	1.706	30	50	EDEA	
COc1ccc2nc(NC[C@]3(CO)COC[C@@H](C)N3)c(C#N)cc2c1	1875397213	PUZZUYRDSXHYCM-XIKOKIGWSA-N	342.399	1.266	30	50	EDEA	
O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO	3826235	QRPSQQUYPMFERG-LFYBBSHMSA-N	342.376	1.901	30	50	EDEA	in-vitro
Cc1ncc2c(c1C#N)CCN(C(=O)Cn1c(=O)oc3ccccc31)C2	65465470	WIYMQIPILZYOTE-UHFFFAOYSA-N	348.362	1.755	30	50	EDEA	
CC(C)N1CCN(Cc2ccc(C#CCCO)cc2)C[C@H]1CCO	36385716	COIIFRBBUPMGIY-HXUWFJFHSA-N	330.472	1.698	30	50	EDEA	
C=CCn1nc(C)c(CN2CCC(c3nnc(CO)n3C)CC2)c1C	215196907	WZQOBUVBOVIFNK-UHFFFAOYSA-N	344.463	1.686	30	50	EDEA	
CC(C)(C(=O)NS(=O)(=O)C[C@H]1CCOC1)c1cccc(C#N)c1	157988100	OVMRAQIYPJTDRE-ZDUSSCGKSA-N	336.413	1.318	30	50	EDEA	
COc1cc(CN2CC[C@H]3OCCN(C(C)=O)[C@@H]3C2)ccc1C#N	952853133	RNRLWVSRBAXYRH-IAGOWNOFSA-N	329.400	1.388	30	50	EDEA	
CC1(C)[C@@H](O)C[C@H]1CC(=O)N1CCN(c2ccc(C#N)cn2)CC1	1875292655	OPPGVVJVOMDYKB-GJZGRUSLSA-N	328.416	1.399	30	50	EDEA	
Cc1ccnc(-c2noc(CC3CCN(C(=O)[C@H]4CO4)CC3)n2)c1	1875373064	SWIPUSUDCDASKT-CQSZACIVSA-N	328.372	1.620	30	50	EDEA	
Cc1noc(C)c1CN1CC[C@H](Nc2cccc(C#N)n2)[C@@H](O)C1	1565514690	WKGWNUGLUHDJAO-HOTGVXAUSA-N	327.388	1.605	30	50	EDEA	
CN(CC(=O)NCc1cccnc1-n1ccnc1)c1ccc(C#N)cn1	170593578	WLULYIUEJRIGIV-UHFFFAOYSA-N	347.382	1.287	30	50	EDEA	
Cc1cccc(N2N=C(C(=O)N3CCOC[C@@H]3C#N)CCC2=O)c1	365825768	QJJMFOUPWKQOML-AWEZNQCLSA-N	326.356	1.229	30	50	EDEA	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)C=CC2=O	101392869	RTIKCEKESDRWAE-MMKVEAGZSA-N	344.407	1.389	30	50	EDEA	
COc1ccc(O)c(/C=N/c2cccc(C(=O)N(C)CC(N)=O)c2)c1	2325748029	FDNZCTJFTUOYMN-KEBDBYFISA-N	341.367	1.709	30	50	EDEA	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CC#N)cc2)nc(C)n1	2736520	YPVZHNQNYHHUSY-UHFFFAOYSA-N	345.384	1.746	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n(C4CCCC4)c(C)cn23)n(C)c1=O	4945186	PRXXSQUMUWRVRK-UHFFFAOYSA-N	327.388	1.759	30	50	EDEA	
COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2cnc[nH]2)c1	4626058	UQMOXDGZRXGLEF-MRXNPFEDSA-N	341.367	1.945	30	50	EDEA	biogenic,in-vitro
Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1cc(C)n(CCC#N)n1	271091557	VFOHFJNZMRHEBH-UHFFFAOYSA-N	338.345	1.506	30	50	EDEA	
CN(c1cccc(C#N)c1)[C@H]1CCN(c2nc(C3CC3)nc(=N)[nH]2)C1	1875310648	XAGPVJYIOZUSEF-HNNXBMFYSA-N	335.415	1.748	30	50	EDEA	
N#Cc1ccc(=NC[C@]2(F)C[C@H](NC(=O)c3sccc3F)C2)[nH]n1	1875407058	RXHULLAHFJQNJB-LGZQZNNBSA-N	349.366	1.683	30	50	EDEA	
CN(CC(=O)O/N=C(\N)c1ccccc1)S(=O)(=O)c1ccccc1	5047692	RVSBHXSPJPBZMY-UHFFFAOYSA-N	347.396	1.171	30	50	EDEA	
CN(Cc1cc(C#N)ccc1Br)[C@@]1(CO)CCOC1	331198405	ZGHCOOIXBIOKRG-CQSZACIVSA-N	325.206	1.904	30	50	EDEA	
C#CC(C)(C)OC[C@@H](O)CN1CCN(c2ccccc2OC)CC1	12381146	BKZSYFPZAIXOAP-INIZCTEOSA-N	332.444	1.607	30	50	EDEA	
Cn1c(N/N=C\c2ccc(Cl)cc2Cl)cc(=O)n(C)c1=O	15723772	RNHJMAKLPFAIJG-APSNUPSMSA-N	327.171	1.837	30	50	EDEA	
C=CCN1C(=S)N(c2cccc(OC)c2)[C@@H]2CS(=O)(=O)C[C@@H]21	4116806	SCMURSPGHLEOID-UONOGXRCSA-N	338.454	1.454	30	50	EDEA	
CN(C)C[C@@H]1COCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1	216172148	SGXDWDKVIFAXLO-AWEZNQCLSA-N	334.416	1.052	30	50	EDEA	
C=CCNC(=O)CNC(=O)N[C@H]1CCCN(c2ccccc2F)C1	181227534	XVFGQGJZPIKGGQ-ZDUSSCGKSA-N	334.395	1.396	30	50	EDEA	
CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3cc(C#N)ccn3)CC2)O1	1775957705	JMBXDIOMKLXSNS-JKSUJKDBSA-N	328.416	1.805	30	50	EDEA	
CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3cc(C#N)ncn3)CC2)O1	1775957979	WDCDYXIOYIIYBW-LSDHHAIUSA-N	329.404	1.200	30	50	EDEA	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CC[C@@H](O)C[C@H]1C(=O)O	209885436	DZJBOBZYMIQTRR-WBMJQRKESA-N	341.367	1.258	30	50	EDEA	
C=CCn1cc(CNCc2ccc3c(c2)n(C)c(=O)n3C)c(C)n1	55227304	GPFBJADGJOGKHE-UHFFFAOYSA-N	325.416	1.858	30	50	EDEA	
OC1=NC[C@H]2CN(/C(O)=N/CC[C@@H]3COc4ccccc4O3)CCN12	330112146	BQFCWKYNKZBMKV-QWHCGFSZSA-N	346.387	1.044	30	50	EDEA	
N#Cc1cc2c(nc1N1CCCN(C(=O)[C@H]3CCCO3)CC1)CCC2	377519495	NTCBKHGUJUWCLB-QGZVFWFLSA-N	340.427	1.660	30	50	EDEA	
C[C@@H]1CN(C(=O)Cn2nnc(-c3ccccc3)c2C#N)C[C@@H](C)O1	952991956	FTLNWABQAHEQLW-CHWSQXEVSA-N	325.372	1.453	30	50	EDEA	
C=CCC(=O)N[C@@H]1CC[C@@H]2CN(C(=O)[C@@H]3CN4CCC3CC4)C[C@@H]21	1875340401	ZGUKKOVQUXHYCY-YYIAUSFCSA-N	331.460	1.258	30	50	EDEA	
C#CCCC1(CCNC(=O)Cn2nnnc2-c2ccsc2)N=N1	1875368719	LWVOQVXIKJLTCI-UHFFFAOYSA-N	329.389	1.483	30	50	EDEA	
N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)CCN2CCCO2)cc1	1565513338	VUKJIYUFAUAJPS-IRXDYDNUSA-N	345.399	1.238	30	50	EDEA	
Cc1ncnc(C)c1C(=O)N1CCCN(Cc2c[nH]c(C#N)c2)CC1	1775983120	HYEDBDZMZVCFPO-UHFFFAOYSA-N	338.415	1.641	30	50	EDEA	
N#Cc1ccc(CN2CCC[C@](O)(Cc3nc(C4CC4)no3)C2)o1	818187306	FZMKQMIZWMLPIB-KRWDZBQOSA-N	328.372	1.981	30	50	EDEA	
CCc1nc(CCn2ccc3nc(OC)c(C#N)cc3c2=O)no1	67975001	AFWJZUBWVBVSQB-UHFFFAOYSA-N	325.328	1.465	30	50	EDEA	
C=CCOC(=O)NCC[C@H](NC(=O)OCc1ccccc1)C(=O)O	66325941	XBYXSRARVOECHD-ZDUSSCGKSA-N	336.344	1.668	30	50	EDEA	
C=CCN(Cc1ccc(F)cc1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O	67851703	MPYKQZMAFSWCPR-UHFFFAOYSA-N	331.347	1.268	30	50	EDEA	
C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@H]1C(=O)O	235357392	UYSJWDBYHBKBBP-LDYMZIIASA-N	328.777	1.553	30	50	EDEA	
C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)C1CCOCC1)CCN2C	91643487	OICYHLBYVCABNA-IBGZPJMESA-N	349.475	1.124	30	50	EDEA	
N/C(=N\OC(=O)CCCCCN1C(=O)CCC1=O)c1ccccc1	5047672	KJJVSTKLBQGDFL-UHFFFAOYSA-N	331.372	1.560	30	50	EDEA	
C[C@H](/N=C(/O)CN1CCO[C@@H](c2nncn2C)C1)c1ccccc1	328632544	LJZHLNTWBYEYMG-DZGCQCFKSA-N	329.404	1.906	30	50	EDEA	
N#CCCN(C(=O)c1csc(-c2ccncc2)n1)[C@H]1CCNC1	2325795068	AFEVMJRQMCUTPF-ZDUSSCGKSA-N	327.413	1.923	30	50	EDEA	
C#CCCC1(CCC(=O)NCC(=O)Nc2ccc3c[nH]nc3c2)N=N1	2325886097	NTFOPHLNAKJAHD-UHFFFAOYSA-N	338.371	1.973	30	50	EDEA	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)CS(C)(=O)=O	63855829	PBFMEDMERKSTDU-UHFFFAOYSA-N	335.385	1.296	30	50	EDEA	
Cc1cc(=NC[C@@H]2C[C@H](F)CN2Cc2cncnc2)c(C#N)c(C)[nH]1	328629035	HUTRYDWNOPTHKC-HOTGVXAUSA-N	340.406	1.807	30	50	EDEA	
CCOc1cc(C#N)c(NC(=O)CCn2cnnn2)cc1OCC	4744173	MBUJWXUNEMGWLY-UHFFFAOYSA-N	330.348	1.371	30	50	EDEA	
CN(C)C(=O)COC[C@@H]1CN(Cc2ccccc2C#N)CC(C)(C)O1	284657129	XHFKKVVLSGRBAP-KRWDZBQOSA-N	345.443	1.642	30	50	EDEA	
C/N=C(/NCCCOCC1CC1)N1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1	253428567	MHLXTHHLAQTVIX-BZSNNMDCSA-N	334.508	1.795	30	50	EDEA	
Cc1cnc(NC(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)s1	150915818	YHDBSUGKQIIWGW-JTQLQIEISA-N	343.416	1.856	30	50	EDEA	
CC1(C)CCCN(C(=O)c2ccn(CCn3cccn3)n2)[C@@H]1C#N	296951678	XWSMEGQKZWVXIO-OAHLLOKOSA-N	326.404	1.934	30	50	EDEA	
CC(C)C(=O)N1CCC[C@H](NS(=O)(=O)c2ccccc2C#N)C1	826795755	HSJPAXSNJRWBPG-AWEZNQCLSA-N	335.429	1.484	30	50	EDEA	
C[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC[S@@]1=O	1875259932	YEMSRYPBGXTPRG-OZAJXLCCSA-N	346.456	1.149	30	50	EDEA	
C[C@H]1CCCN(S(=O)(=O)c2ccc(CNC(=O)[C@H]3CO3)cc2)C1	1875372396	FEUNMUJBRNMUAA-SWLSCSKDSA-N	338.429	1.122	30	50	EDEA	
Cc1nnc(N2CCC(O)(CN3CCCCC3)CC2)c(C#N)c1C	1364252831	WNJVVZULWOKJEP-UHFFFAOYSA-N	329.448	1.782	30	50	EDEA	
O=C1Nc2ccccc2/C1=N/NS(=O)(=O)c1ccc(Cl)cc1	291481	PGEQLOUONHRZPG-UHFFFAOYSA-N	335.772	1.975	30	50	EDEA	
C=CCNC(=O)N1CCC(N2CCC[C@@H](C(=O)NC3CC3)C2)CC1	12199013	SIVGZJHTQZOIMY-CQSZACIVSA-N	334.464	1.337	30	50	EDEA	
COc1ccc(-c2nc(C#N)c(NCCN3CCOCC3)o2)cc1	19898464	JAWIQHYTLIQNEF-UHFFFAOYSA-N	328.372	1.966	30	50	EDEA	
C[C@H](/C(O)=N/Cc1ccccc1)N1CCO[C@@H](c2nncn2C)C1	328641204	QMESZRVUHCBKHF-UKRRQHHQSA-N	329.404	1.734	30	50	EDEA	
N#Cc1ccsc1C(=O)N[C@H]1CCCN(c2nccnc2O)C1	328650276	VNAHJWMMLXQTDS-NSHDSACASA-N	329.385	1.514	30	50	EDEA	
CC(C)Cn1ncc(N=C(O)N2CCNC(=O)[C@@H]2C)c1C(F)F	330499902	LTDMZGBWWHXEHZ-VIFPVBQESA-N	329.351	1.843	30	50	EDEA	
CN(C1CCNCC1)S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	237124541	OHJJAPGBQCQFCL-UHFFFAOYSA-N	347.362	1.950	30	50	EDEA	
CCOC(=O)CN1CCN(c2nc(C)c(Cl)c(C)c2C#N)CC1	65373249	CXRAJESLDCICOG-UHFFFAOYSA-N	336.823	1.909	30	50	EDEA	
CC(C)=NOc1cc(NC(=O)COCC(=O)O)cc([N+](=O)[O-])c1	6761286	AINOJTOSGUDAIY-UHFFFAOYSA-N	325.277	1.409	30	50	EDEA	
Cc1cc(C#N)cc(N2CCC[C@@](O)(c3cn(C(C)C)nn3)C2)n1	367422439	GKUGGKVLJSGYBC-KRWDZBQOSA-N	326.404	1.922	30	50	EDEA	
Cc1c(C(=O)N2CCSC[C@@H]2C#N)cnn1CC1CCOCC1	372416998	NIEYWHYMAKASTA-AWEZNQCLSA-N	334.445	1.699	30	50	EDEA	
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCNCC2	299767309	JSTDZIWQTKSYAU-MSOLQXFVSA-N	330.428	1.696	30	50	EDEA	
CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)NCc2ccnc(C#N)c2)C1	1362624276	XVOCJQVHVVMVKV-DZGCQCFKSA-N	328.416	1.854	30	50	EDEA	
CC1(C)OB(c2cccc(N3CCS(=O)(=O)CC3)c2)OC1(C)C	205050697	BKWQSUNLHNUFDO-UHFFFAOYSA-N	337.250	1.221	30	50	EDEA	
CCCS(=O)(=O)N1CCC[C@H]1/C(O)=N/CCN1CC=CCC1	329088772	ICTGSHHCHGWOHZ-AWEZNQCLSA-N	329.466	1.409	30	50	EDEA	
CN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccc(C#N)cc1)C2	247955493	NZNASLVYYDAUHP-IRXDYDNUSA-N	348.472	1.261	30	50	EDEA	
CNC(=O)c1ccc([C@H]2CCCCN2C(=O)c2cc(C#N)c[nH]2)n1C	365432667	NPASISKPINBZPF-OAHLLOKOSA-N	339.399	1.952	30	50	EDEA	
CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1	188282	YFNZMFAURGJZIO-LBPRGKRZSA-N	326.356	1.637	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1CC2(CCC2)[C@@H]1[C@@H]1CCCO1	328593677	WKZCLTLGVYPIPZ-RDJZCZTQSA-N	330.432	1.676	30	50	EDEA	
C=CCC(C)(C)CN1CCN(C)C2(CCN(C(=O)COC)CC2)C1	67867618	SVMMROAHYUKTTB-UHFFFAOYSA-N	337.508	1.844	30	50	EDEA	
COCCN1CCC(CN2CCN(c3cccc(C#N)n3)CC2)CC1	65372843	XPZKHDPEZPDJKX-UHFFFAOYSA-N	343.475	1.434	30	50	EDEA	
Cc1cc(C#N)nc(NC[C@@H]2CCCN(C)[C@H]2c2ccnn2C)n1	284509773	CAGSVGHOKUOFDW-XJKSGUPXSA-N	325.420	1.885	30	50	EDEA	
N#Cc1cccc(CN2C[C@H](CO)[C@H](CN3CCC(O)CC3)C2)c1	95359511	UETMLTILWPZGEF-QZTJIDSGSA-N	329.444	1.055	30	50	EDEA	
C#CC1(O)CCN(C(=O)Nc2ccc(CCC(=O)OC)cc2)CC1	877871960	YVGJLPUTZLHZIO-UHFFFAOYSA-N	330.384	1.784	30	50	EDEA	
C#CCCC1(CCNC(=O)C[C@]2(C(F)(F)F)CCC(=O)NC2)N=N1	1875381287	PQWCIQBKXZOPSJ-CYBMUJFWSA-N	344.337	1.917	30	50	EDEA	
Cc1cn2c(=O)cc(Cn3nc(C)c(C)c(C#N)c3=O)nc2s1	916279920	LSSZYCLGCDRXEA-UHFFFAOYSA-N	327.369	1.158	30	50	EDEA	
CC(C)[C@](C)(C#N)/N=C(/O)CN1CCC[C@@H]1c1nc(C(N)=O)no1	328636149	NWRPDHIIYJNZJY-BMIGLBTASA-N	334.380	1.200	30	50	EDEA	
COc1cc(CN[C@H]2CCN(C(=O)c3ccncc3)C2)ccc1C#N	366900722	MXXMQKQNPDYUTR-KRWDZBQOSA-N	336.395	1.966	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)N[C@H]2COC[C@@H]2N2CCCC2)c1	219438794	MSJYUCAIBKFJSI-ROUUACIJSA-N	342.439	1.402	30	50	EDEA	
COCCN1CC(=O)N([C@@H]2CCCN(c3ccccc3C#N)C2)C1=O	378513704	JGDHZECDDDTYAC-OAHLLOKOSA-N	342.399	1.438	30	50	EDEA	
C=CCn1c(SCC(=O)N2CCCCC2)nc(O)c(CC)c1=O	16662143	MYHOJAVCGSENRE-UHFFFAOYSA-N	337.445	1.802	30	50	EDEA	
Cc1ccc(C/N=C(/O)CN2CCO[C@H](c3nncn3C)C2)cc1	328646673	SUBWKHXCLNMECM-HNNXBMFYSA-N	329.404	1.654	30	50	EDEA	
COc1ccc(C)nc1N=C(O)N1C[C@H](O)C[C@@H]1c1nc(C)no1	328618085	DJBQJNIIIYUAKL-GHMZBOCLSA-N	333.348	1.443	30	50	EDEA	
CC(=O)N1CCCN([C@@H]2CN(Cc3ccc(C#N)cc3)C[C@@H]2C)CC1	229828975	LLCLZRQKGBHKAC-OXJNMPFZSA-N	340.471	1.933	30	50	EDEA	
Cc1c(C#N)c(NC(=O)CNC2(C(N)=O)CC2)n(C2CCCC2)c1C	347811064	VPMCDSYWTWMVJT-UHFFFAOYSA-N	343.431	1.638	30	50	EDEA	
CCN(CC)/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCC2)cc1	253419553	AQLOIJHTZAUQAM-UHFFFAOYSA-N	338.477	1.628	30	50	EDEA	
Cc1cc(N2CCCS2(=O)=O)ccc1B1OC(C)(C)C(C)(C)O1	216704857	CRZTUSAIJXXGBO-UHFFFAOYSA-N	337.250	1.834	30	50	EDEA	
N#CCCN(CCC#N)C(=O)CN1CC2(CCC2)[C@H]1[C@@H]1CCCO1	328593675	WKZCLTLGVYPIPZ-DOTOQJQBSA-N	330.432	1.676	30	50	EDEA	
C#CCCC1(CCNC(=O)[C@H](C)S(=O)(=O)C2CCOCC2)N=N1	1875368735	MNPJABVRPZCGEL-LBPRGKRZSA-N	341.433	1.051	30	50	EDEA	
Cc1cc(C(=O)NC[C@@H]2CCCO[C@H]2c2cnn(C)c2)ncc1C#N	888078416	PVWOGCLQNKAGEM-SUMWQHHRSA-N	339.399	1.893	30	50	EDEA	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(C)cc2Cl)CC1	408514612	FOYOIVOFJMFYFM-UHFFFAOYSA-N	333.819	1.156	30	50	EDEA	
CC(C)N1CCC[C@@H](N2CCN(c3nccnc3C#N)C[C@H]2C)C1=O	192619564	JNUUESXGFOKFCS-GDBMZVCRSA-N	342.447	1.258	30	50	EDEA	
C=CCNC(=O)N1CCC(N2CCC[C@H](C(=O)NC3CC3)C2)CC1	12199022	SIVGZJHTQZOIMY-AWEZNQCLSA-N	334.464	1.337	30	50	EDEA	
Cc1[nH]c2ccnn2c(=O)c1C/C(O)=N/[C@H]1CCCc2c1cnn2C	329181500	OGPZZNXAKBCDEE-ZDUSSCGKSA-N	340.387	1.641	30	50	EDEA	
CNC(=O)c1cc(O[C@H]2CCN(c3nccc(C)c3C#N)C2)ccn1	365554360	KNNAKNPSYTVEKH-AWEZNQCLSA-N	337.383	1.674	30	50	EDEA	
N#Cc1ccc(S(=O)(=O)NCCc2ccccc2C(=O)O)s1	388752025	RLQLIJJBJMEBSV-UHFFFAOYSA-N	336.394	1.839	30	50	EDEA	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	4098049	KHSCYOFDKADJDJ-NQLMQOPMSA-N	346.379	1.058	30	50	EDEA	biogenic,in-vivo
N#Cc1ccc(C[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1	1406314	BEGPCWOPUVAXQP-HNNXBMFYSA-N	330.365	1.532	30	50	EDEA	
C=CCn1c(S[C@H](C)C(=O)N(C)CC)nnc1C1CCNCC1	426632967	YVOFBITXORYKSD-GFCCVEGCSA-N	337.493	1.890	30	50	EDEA	
CN(Cc1ccc(C#CC(C)(C)O)cc1)C1CCS(=O)(=O)CC1	823668402	COUFKNFYWBACHH-UHFFFAOYSA-N	335.469	1.818	30	50	EDEA	
CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)Nc2ccc(OC)nn2)cn1	329150474	ZOIUODYIYWMJJC-SWLSCSKDSA-N	346.391	1.948	30	50	EDEA	
C#CCCC1(CCC(=O)N2CC[C@@H](OCCN3CCOCC3)C2)N=N1	2325892344	JXNFSSMJPPJLRS-MRXNPFEDSA-N	348.447	1.292	30	50	EDEA	
CC(C)=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S1	4679775	WOAJKQKSOGJGEP-LLVKDONJSA-N	348.384	1.697	30	50	EDEA	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCC(OC2CCCC2)CC1	253398702	LETOERWXKZQCQF-CYBMUJFWSA-N	329.466	1.746	30	50	EDEA	
N#Cc1cnc2ccccc2c1N1CCC[C@](O)(Cn2ccnn2)C1	284864335	YFKDQMXHRDVGLT-GOSISDBHSA-N	334.383	1.729	30	50	EDEA	
COc1cc(C(=O)N2CCN(C3CC3)[C@@H](C#N)C2)cc2c1OCCO2	370970313	WXCXKUQIISTUDV-AWEZNQCLSA-N	343.383	1.279	30	50	EDEA	
C[C@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)c1ncccc1O	82107779	NVZMSBKQQNMMKE-LBPRGKRZSA-N	336.351	1.536	30	50	EDEA	
C#CCN(C)C(=O)[C@@H](NC(=O)c1cc(Cl)ccc1Cl)[C@H](C)O	888099847	ZBGWNLVQDGNHCJ-ZANVPECISA-N	343.210	1.564	30	50	EDEA	
Cc1ccc(S(=O)(=O)Nc2ccc(N/C(N)=N/[N+](=O)[O-])cc2)cc1	3893912	JZVYNWWWKJAPQQ-UHFFFAOYSA-N	349.372	1.714	30	50	EDEA	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2	105209637	JFKLJLWZHHMEHP-FAJMNAAISA-N	327.296	1.719	30	50	EDEA	
C=CCN1CC[C@]2(CCC1=O)CN(c1cccc(C#N)n1)CCN2C	107415590	WOZSJHJJGJAXTL-LJQANCHMSA-N	339.443	1.642	30	50	EDEA	
Cn1cnnc1[C@@H]1CN(/C(O)=N/CCc2ccccc2F)CCO1	328641863	YDJYFJSBWPUSSR-AWEZNQCLSA-N	333.367	1.484	30	50	EDEA	
Cc1cc(C#N)nc(N(C)C[C@@H]2CCCN(C)[C@H]2c2ccnn2C)n1	284932376	QAYOREKSTZSLQD-WMLDXEAASA-N	339.447	1.910	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2CCC(=O)N[C@H]2[C@@H]2CCCO2)N=N1	952882863	YSEICFHUGURTFC-DVOMOZLQSA-N	332.404	1.285	30	50	EDEA	
COC(=O)c1ccc(OCCn2c(N)nc(C#N)c2C#N)c(Cl)c1	172916826	WQFJJPOPPIFUJR-UHFFFAOYSA-N	345.746	1.728	30	50	EDEA	
C=CCN(C(=O)c1cc(CC(C)C)nn1C)[C@H]1CCS(=O)(=O)C1	65376312	GLBZHHDVUGPEBQ-AWEZNQCLSA-N	339.461	1.434	30	50	EDEA	
CCOC(=O)c1cn(CC/N=C(/O)c2ccnc(N(C)C)c2)cn1	328591444	YIQIYPNOQGJTOP-UHFFFAOYSA-N	331.376	1.526	30	50	EDEA	
C#CCNC(=O)CN(C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O	241135388	JOXRNOITLJRPKB-UKRRQHHQSA-N	327.211	1.633	30	50	EDEA	
CN(C)C(=O)COC[C@@H]1CN(c2ccnc(C#N)c2)CC(C)(C)O1	284907524	HZQPEDYQMBWBKV-HNNXBMFYSA-N	332.404	1.042	30	50	EDEA	
COc1ccc(CN2CC[C@@](O)(c3cn(C(C)C)nn3)C2)cc1C#N	285405038	GGWZJKIQQFVNBC-SFHVURJKSA-N	341.415	1.833	30	50	EDEA	
COCc1cc(O)nc(N2CC[C@H](Nc3ncccc3C#N)C2)n1	952995586	QMEXGKGXEPBABA-LBPRGKRZSA-N	326.360	1.286	30	50	EDEA	
N#Cc1ccc(-n2nc(CC(N)=O)nc2-c2cccc3nn[nH]c23)cc1	1857707956	BMWICMNUTAISMF-UHFFFAOYSA-N	344.338	1.105	30	50	EDEA	
CCS(=O)(=O)N1CCc2c(cccc2NC(=O)C#CC2CC2)C1	2325751387	YLTSXSNCCIXSQR-UHFFFAOYSA-N	332.425	1.746	30	50	EDEA	
C#CCOC[C@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1	20707462	HVOBPXXGLKITNG-MRXNPFEDSA-N	342.361	1.838	30	50	EDEA	
C=CCN(Cc1cccc(OC)c1)C(=O)CCN1CCN(C)CC1	65381021	QPBUZGPKUUXSBE-UHFFFAOYSA-N	331.460	1.847	30	50	EDEA	
N#C[C@@H]1N(C(=O)[C@@H]2CCn3cncc3C2)CCC[C@@]12CCCCO2	329865920	AQTGELYRDKXUCJ-HFTRVMKXSA-N	328.416	1.899	30	50	EDEA	
N#Cc1cc(Br)cc(S(=O)(=O)N2CC[C@H](N)C2)c1	237928030	LRGNNDFMVUJOPD-JTQLQIEISA-N	330.207	1.042	30	50	EDEA	
C=CCN(CC=C)C(=O)c1cc(S(=O)(=O)NCC)ccc1OC	16607265	WATXRZOLASOPHH-UHFFFAOYSA-N	338.429	1.808	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@H](Cc2cn(C)nc2C)C(=O)OC)N=N1	2325892825	IADYYXWBCDULNI-CQSZACIVSA-N	345.403	1.285	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC3(CC2)C[C@H](C(=O)OC)CO3)N=N1	2325892893	OZITVPFSLDIIIN-AWEZNQCLSA-N	347.415	1.913	30	50	EDEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@@H](C(C)=O)C(=O)[C@@]12C	100016128	CUCUKLJLRRAKFN-ZMZPIMSZSA-N	344.319	1.500	30	50	EDEA	biogenic,in-vivo
Cc1ccccc1/C(O)=N/[C@H](C(=O)N1CCO[C@H]([C@@H](C)O)C1)C(C)C	331355904	RFKRQOFJVHQSTR-PVAVHDDUSA-N	348.443	1.932	30	50	EDEA	
COc1cc(C#N)ccc1OCCN1CCOC[C@@H]1[C@H]1CCC[C@H]1O	284781028	LLPHSFQMPFFNMO-BRWVUGGUSA-N	346.427	1.807	30	50	EDEA	
COCCn1cnnc1[C@H](C)NC(=O)Nc1ccc(OC)c(C#N)c1	96162797	VDSIMKWTIWVIID-NSHDSACASA-N	344.375	1.687	30	50	EDEA	
CC(=O)N1C[C@H](NC(=O)c2cc(C#N)c[nH]2)CC[C@@H]1C(F)(F)F	886035052	WSGLWOGSZCENOF-ZYHUDNBSSA-N	328.294	1.558	30	50	EDEA	
CCN1CCN(C[C@H](C)CNc2nc3ccccn3c2C#N)CC1	170604150	DZKUUKIRQLUBPD-OAHLLOKOSA-N	326.448	1.891	30	50	EDEA	
CN(Cc1cc(C#N)ccc1Br)[C@H]1CCS(=O)(=O)C1	191773312	NVOAJDDVZFIPOJ-LBPRGKRZSA-N	343.246	1.940	30	50	EDEA	
N#CCc1cccc(S(=O)(=O)NCCc2cccc(C(=O)O)c2)c1	794907487	VRBAIYZHAALAFK-UHFFFAOYSA-N	344.392	1.972	30	50	EDEA	
C=CCNC(=O)N[C@H]1CC(C)(C)Cc2nc(N3CCOCC3)ncc21	11812780	FCRNWWGBFBKJCD-HNNXBMFYSA-N	345.447	1.812	30	50	EDEA	
C=CCNC(=O)[C@H](C)N1CCCN(C(=O)Cc2cccc(F)c2)CC1	178037521	IJZTVDIEKPLIFB-HNNXBMFYSA-N	347.434	1.593	30	50	EDEA	
CC(C)N1CCC(C(=O)N2CCN(c3ncccc3C#N)CC2)CC1	65527988	KJCGDIGKOKXCMW-UHFFFAOYSA-N	341.459	1.722	30	50	EDEA	
C=CCn1c(CNC)nnc1SCc1cc(=O)n2nc(C)cc2[nH]1	426486160	YDSZSIARGJPVJK-UHFFFAOYSA-N	345.432	1.120	30	50	EDEA	
N#Cc1ccc2ncc(CN[C@@H]3C[C@H](Cn4cccn4)C[C@H]3O)n2c1	1875400422	ZFBCCPBPKMAUOC-USXIJHARSA-N	336.399	1.332	30	50	EDEA	
CCOc1ncccc1N=C(O)N1CCO[C@H](c2nnc(C)o2)C1	328627741	NAMDVMZQQGPVIO-LBPRGKRZSA-N	333.348	1.791	30	50	EDEA	
N#Cc1cc2c(nc1Sc1nnnn1[C@H]1CCOC1)CCCC2=O	2325844081	YHCSYAHNSXFECO-JTQLQIEISA-N	342.384	1.571	30	50	EDEA	
CCN1CCN(/C(O)=N/Cc2c[nH]nc2C)C[C@H]1c1nccn1C	328631067	QNTXJWROPKSAMP-AWEZNQCLSA-N	331.424	1.244	30	50	EDEA	
N#Cc1cccnc1N1CCN([C@@H]2CCOC3(CCOCC3)C2)CC1	82086543	VXNMDMFVCBEMLM-QGZVFWFLSA-N	342.443	1.803	30	50	EDEA	
CCn1ccnc1[C@H]1OCC[C@@H]1NC(=O)c1ccc(C#N)c(C)n1	275324391	JLMBZSIWPCXBFB-ZFWWWQNUSA-N	325.372	1.738	30	50	EDEA	
NC(=O)c1ccccc1OC/C(O)=N/S(=O)(=O)c1ccccc1	352223	ZVLWIDUUSJYNEN-UHFFFAOYSA-N	334.353	1.510	30	50	EDEA	
O=C(C[n+]1cc(O)on1)N1CCC[C@@H](CCc2cccc(F)c2)C1	14952899	BIACVQBJOMKLBV-AWEZNQCLSA-O	334.371	1.678	30	50	EDEA	
C#CCCC1(CCNC(=O)COc2ccc(-c3nn[nH]n3)cc2)N=N1	2325901168	WLWUNWIUOFJHIT-UHFFFAOYSA-N	339.359	1.327	30	50	EDEA	
Cc1nnc(N2CCC[C@H](c3nc(N(C)C)no3)C2)c(C#N)c1C	253419417	PLKBPLJMWMDQJN-LBPRGKRZSA-N	327.392	1.798	30	50	EDEA	
CCN1C(=O)N(CC)[C@H]2NC(=S)N(/N=C/c3ccccc3O)[C@@H]21	334160378	CKEXLACBIZMRAZ-OEYQNCTESA-N	333.417	1.346	30	50	EDEA	
Cc1nn(C[C@@H]2CCN(C(=O)c3ccccc3)C2)c(=O)c(C#N)c1C	282124393	BTDOEGPVQPLSPN-OAHLLOKOSA-N	336.395	1.894	30	50	EDEA	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCC(=O)O)cc1	3984675	KVDJNJFVMRWUNC-HNNXBMFYSA-N	333.340	1.844	30	50	EDEA	biogenic
O=C(ON1C(=O)CCC1=O)c1ccc(I)cc1	100108291	FUJICALGSOMFAM-UHFFFAOYSA-N	345.092	1.512	30	50	EDEA	
Cc1nnc(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)c(C#N)c1C	328615210	YBTHOXDIIRFMKV-BLLLJJGKSA-N	339.403	1.330	30	50	EDEA	
CO[C@@H]1C[C@@H](c2nc(C)n[nH]2)N(CCOc2cccc(C#N)c2)C1	284515074	FJNCCYZYCLSBJB-CVEARBPZSA-N	327.388	1.826	30	50	EDEA	
CCO[C@@H]1C[C@@H](N(C)S(=O)(=O)c2cccnc2C#N)C12CCC2	253433387	WJGJDYIKQCVNGH-HUUCEWRRSA-N	335.429	1.921	30	50	EDEA	
Cc1ccc(N2CCN(C(=O)C3(C#N)CCOCC3)CC2=O)cc1	82086526	QDJFRTWWUPYISR-UHFFFAOYSA-N	327.384	1.491	30	50	EDEA	
CO[C@H]1C[C@@H](CNc2ncc(C#N)cc2F)N(c2cc(C)ncn2)C1	952850709	OKXROVMETKMHII-KBPBESRZSA-N	342.378	1.897	30	50	EDEA	
N#CCOc1ccccc1C(=O)N1CCNC(=O)[C@@H]1c1ccccc1	195319340	OPSJTDAFBIJHJY-KRWDZBQOSA-N	335.363	1.902	30	50	EDEA	
CCOC(=O)[C@H](C#N)c1cc(O)c([C@@H](C#N)C(=O)OCC)cc1O	1719062	BSJNJCUKBYCCQO-VXGBXAGGSA-N	332.312	1.438	30	50	EDEA	
C=CCn1c(=O)c2c(nc3n(-c4ccccc4)c(C)cn23)n(C)c1=O	4250522	WRBXMMKOXNTWKW-UHFFFAOYSA-N	335.367	1.633	30	50	EDEA	
CCn1cnnc1[C@@H]1CN(/C(O)=N/C[C@@H]2CCCS2)CCO1	328632764	SDDCSJNJEHOTAF-RYUDHWBXSA-N	325.438	1.481	30	50	EDEA	
CO[C@@H]1CCC[C@H]1[C@H]1COCCN1C(=O)COc1ccccc1C#N	287008657	TZSRMKRPPLWBRU-LZLYRXPVSA-N	344.411	1.980	30	50	EDEA	
N#Cc1cc(N2C[C@@H]3COCC[C@]3(C(N)=O)C2)ccc1C(F)(F)F	952849767	GJECALQKVWHPOV-ABAIWWIYSA-N	339.317	1.905	30	50	EDEA	
N#CCn1c(C(=O)N[C@@H]2C[C@@H](O)C23CCOCC3)cc2ccccc21	887016207	ICAVPQVZWASRDA-IAGOWNOFSA-N	339.395	1.825	30	50	EDEA	
CNC(=O)[C@H](NC(=O)c1ccc(C#CC(C)(C)O)o1)c1ccccc1	1506407964	UKYBIQMIFBDMOV-MRXNPFEDSA-N	340.379	1.619	30	50	EDEA	
C=CCc1cc(CN2C[C@]3(C(=O)O)C[C@]3(C(=O)O)C2)ccc1OC	1704315876	PYOFNAQSWPZAGF-HDICACEKSA-N	331.368	1.785	30	50	EDEA	
COc1cc(C#N)ccc1OCCCC(=O)N1C[C@H](O)C2(CC2)C1	368745440	DUTRPZYOZVCVLL-INIZCTEOSA-N	330.384	1.709	30	50	EDEA	
C#Cc1ccc(C[C@H](NC(=O)[C@@H]2CCC3(C2)N=N3)C(=O)OC)cc1	2325893468	JZTXIMCUKIGYAJ-CABCVRRESA-N	325.368	1.830	30	50	EDEA	
Cc1ccc(N2CC[C@@H](C(=O)NC3(C#N)CCOCC3)C2=O)cc1C	115467047	FTSXAWAZEMMBGJ-INIZCTEOSA-N	341.411	1.845	30	50	EDEA	
COC[C@](C)(C#N)NC(=O)[C@@H]1CCCN(C(=O)c2ccc(C)cc2)C1	137145577	LQDQBZBXKMJKAM-APWZRJJASA-N	343.427	1.892	30	50	EDEA	
C=CCn1nc(C(=O)O)c2c1CC[C@@H](N(C)Cc1nc(C)no1)C2	67697382	QMSGTRHWJBOSNM-LLVKDONJSA-N	331.376	1.448	30	50	EDEA	
CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)/C(O)=N/C[C@@H]1CCCO1	328639726	XAVRUWHQFGPBKV-BHYGNILZSA-N	349.479	1.828	30	50	EDEA	
CN(C)C(=O)COC[C@H]1CN(Cc2cccc(C#N)c2)CC(C)(C)O1	284595333	QMAMXPISBBLJMC-QGZVFWFLSA-N	345.443	1.642	30	50	EDEA	
COc1ccc(CN2CCN([C@@H]3CCCN(C)C3)CC2)cc1C#N	366619774	JYWDWPRZZUHMJP-GOSISDBHSA-N	328.460	1.779	30	50	EDEA	
CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@H]1CCN(c2ccccc2)C1=O	245802154	JVFWGFQRSALYTJ-LPHOPBHVSA-N	342.443	1.778	30	50	EDEA	
Cn1cc(CN2CCC[C@]3(CCC(=O)N(CCO)C3)C2)cc1C#N	77438622	SOLMRPAOZKHQBP-SFHVURJKSA-N	330.432	1.094	30	50	EDEA	
CCN(C(=O)c1ccc(-c2ccc(C#N)nc2)cc1)[C@H]1COC[C@@H]1O	426635300	IUKREFGQXGJWIJ-ROUUACIJSA-N	337.379	1.842	30	50	EDEA	
O=C1Oc2ccccc2C(=O)/C1=C\NCCc1ccc(O)c(O)c1	828327182	GAYDESBXHANJPM-JLHYYAGUSA-N	325.320	1.916	30	50	EDEA	biogenic
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N1CCC([C@H](F)C(N)=O)CC1	952847883	CUNIYTMVXBSFFV-IHRRRGAJSA-N	327.400	1.213	30	50	EDEA	
N#Cc1nccnc1N1CCN2C(=O)N(c3ccccc3)C(=O)[C@H]2C1	302099500	ULURTZNAPGCVPF-CQSZACIVSA-N	334.339	1.006	30	50	EDEA	
C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1nc(-c2ccccn2)cs1	408518818	CEEAKELPIUSQBA-JTQLQIEISA-N	329.385	1.904	30	50	EDEA	
CCCN([C@@H]1CC(=O)N(C)C1=O)S(=O)(=O)c1cc(C#N)ccc1C	282839086	WCRBFBATSVNBON-CYBMUJFWSA-N	349.412	1.025	30	50	EDEA	
C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1	12647930	YDYMANBUDKQOQW-UHFFFAOYSA-N	328.397	1.750	30	50	EDEA	
C[C@H]1C=C[C@H](C)[C@](C)(COS(C)(=O)=O)[C@@H]1COS(C)(=O)=O	101138272	CWPJVUYACSLZRL-RVMXOQNASA-N	340.463	1.403	30	50	EDEA	
CC(C)(C)OC(=O)N1CC(O)(CNc2nccc(C#N)c2[N+](=O)[O-])C1	225812315	NMJLQKQTQMIAAX-UHFFFAOYSA-N	349.347	1.255	30	50	EDEA	
CN(C)C(=O)COC[C@H]1CN(Cc2ccc(C#N)cc2)CC(C)(C)O1	284483904	GSWRUHMKMCDUDF-QGZVFWFLSA-N	345.443	1.642	30	50	EDEA	
COCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1C[C@H](OC)CN1C	343723016	ANWSRIMJUPPAEQ-IRXDYDNUSA-N	331.416	1.252	30	50	EDEA	
C=CCN1C[C@@H]2CN(C(=O)Cc3cccc(OC)c3)C[C@]2(C(=O)O)C1	91304051	JIYVKTKCYUXKPB-DNVCBOLYSA-N	344.411	1.269	30	50	EDEA	
CCN1CCC[C@H]1CN/C(N)=N/C[C@@](C)(O)c1ccc(F)cc1F	267473282	YOXNMHSTSWAPCV-SUMWQHHRSA-N	340.418	1.561	30	50	EDEA	
CSc1ccc([C@@H]2[C@]3(C#N)C(N)=N[C@]4(OC[C@@H](C)O4)[C@]23C#N)cc1	36044182	ZZJGVOXXUJAQLL-GHYDKEGDSA-N	340.408	1.986	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCN(CC3CCOCC3)CC2)N=N1	952880729	HRRZXRMWATWTNU-UHFFFAOYSA-N	332.448	1.913	30	50	EDEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCC(C)C)C2	14749188	AWRAGWQNDZDTBU-HNNXBMFYSA-N	346.475	1.644	30	50	EDEA	
Cn1cc(CN2CCC[C@@H]2C(=O)NCC2CCOCC2)cc1C#N	370293532	GWAJPOQVRCUNRM-QGZVFWFLSA-N	330.432	1.404	30	50	EDEA	
C[C@]1(C2CCN(c3c(C#N)cnc4ccccc34)CC2)NC(=O)NC1=O	374202253	OPGOVFRHRSGECB-LJQANCHMSA-N	349.394	1.921	30	50	EDEA	
C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)N1CCCCC1)CCN2C	91693756	NPXWPASEIZRYQR-IBGZPJMESA-N	348.491	1.777	30	50	EDEA	
N#Cc1cc(=N[C@@H]2C[C@@H](Cn3ccnc3)C[C@H]2O)c2ccccc2[nH]1	1875398273	JOBOJJDANUYXJK-UPRAQXHNSA-N	333.395	1.976	30	50	EDEA	
Cc1cc(C#N)nc(N2CCC([C@@H]3CC[C@H](C(=O)N(C)C)O3)CC2)n1	1775957583	CFBXTVBFOLSWSZ-JKSUJKDBSA-N	343.431	1.509	30	50	EDEA	
CCC(O)(CC)CNS(=O)(=O)CCOC1(C#N)CCCCC1	1775993398	QCTMMULPAJCRRS-UHFFFAOYSA-N	332.466	1.700	30	50	EDEA	
COCCS(=O)(=O)NC(=O)c1ccccc1-c1ccccc1C#N	111993039	XZTPUNXZFQPRNA-UHFFFAOYSA-N	344.392	1.931	30	50	EDEA	
CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CCNCC1	204267701	CKYQABRWQRJLCT-UHFFFAOYSA-N	328.413	1.707	30	50	EDEA	
C#CCCC1(CCNC(=O)c2cc(C)c3c(O)nc(O)nc3n2)N=N1	2325886945	OXFORVJHUFLWEO-UHFFFAOYSA-N	340.343	1.440	30	50	EDEA	
C=CCNCc1cccc(OC[C@H](O)CN2CCN(CC)CC2)c1	20512522	RUDAVSPYCJGIEN-GOSISDBHSA-N	333.476	1.339	30	50	EDEA	
Cc1cc(NC(=O)CN2CCO[C@@H](c3cccc(C#N)c3)C2)n(C)n1	362470981	QOJARRXKXOTNTO-MRXNPFEDSA-N	339.399	1.612	30	50	EDEA	
COCCc1noc([C@@H]2CCCCN2C(=O)c2cc(C#N)cn2C)n1	952969426	CQCPCBMKVPOJQE-ZDUSSCGKSA-N	343.387	1.836	30	50	EDEA	
C#C[C@H](C)NC(=O)[C@H](NC(=O)c1cc(Cl)ccc1Cl)[C@@H](C)O	408522164	DZDBOQYJXAQPBX-IGJMFERPSA-N	343.210	1.611	30	50	EDEA	
N#Cc1ccsc1N1CC[C@H](N2CCC[C@@H](CCC(N)=O)C2)C1=O	222088789	IRAUCFQQRKKRCL-JSGCOSHPSA-N	346.456	1.703	30	50	EDEA	
C[C@H]1COCCN1[C@H](C)CNC(=O)NCc1cc(C#N)ccc1F	110638964	DVQQAXOMZBDCRG-OLZOCXBDSA-N	334.395	1.606	30	50	EDEA	
CCC(=O)N1CC[C@H](/N=C(/O)Nc2cn(C)nc2C(F)(F)F)C1	330865747	BXJMHWUAVUMYIE-QMMMGPOBSA-N	333.314	1.776	30	50	EDEA	
C=CCc1ccc(OCC(=O)N2CCOC[C@@]23CCOC3)c(OC)c1	377304051	MFBCYFIXECYASL-IBGZPJMESA-N	347.411	1.820	30	50	EDEA	
Cc1cc(S(=O)(=O)NNc2cccc(C#N)n2)sc1C(=O)O	2325851882	LTJROSQJIGLDOT-UHFFFAOYSA-N	338.370	1.327	30	50	EDEA	
C=CCNC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1C	4838592	AASOBUNTFOGUDO-UHFFFAOYSA-N	326.418	1.363	30	50	EDEA	
C#CCN1CCC(C(=O)N2CCN([C@H](C)c3ccccn3)CC2)CC1	183833637	SSUGCXGXTACOJJ-QGZVFWFLSA-N	340.471	1.632	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCCC[C@H]2C(=O)N2CCOCC2)N=N1	952879155	AMVULVUQTYBITD-HNNXBMFYSA-N	346.431	1.582	30	50	EDEA	
C=C[C@@](C)(O)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1	952894370	ZXKLQDLHXPBWPT-QGZVFWFLSA-N	331.347	1.913	30	50	EDEA	
CC[C@H](CC#N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F	952882724	KJECBHNAKJXXTN-FMKPAKJESA-N	347.390	1.138	30	50	EDEA	
Cc1nc(Br)cc2c(N3C[C@H](O)[C@H](O)C3)c(C#N)cnc12	1875286939	OAMJEXUVECRSQZ-PHIMTYICSA-N	349.188	1.114	30	50	EDEA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)NCc3ccnc(C#N)c3)nn(C)c21	1875403855	HKORFWOEMUGIMW-MNOVXSKESA-N	325.372	1.639	30	50	EDEA	
CCN1C(=O)CC[C@H](CNC(=O)C#CC2CC2)[C@H]1c1cnn(C)c1	888102816	OHNSVFNRNQIZTE-KDOFPFPSSA-N	328.416	1.249	30	50	EDEA	
C=CCNC(=O)[C@@H](C)N1CCCN(C(=O)c2cc(C)oc2C)CC1	1194802393	GCAFJSPYFMBPLX-CQSZACIVSA-N	333.432	1.735	30	50	EDEA	
COCc1cc(C)n(CC(=O)Nc2cccc(F)c2)c(=O)c1C#N	4384509	ZEJCAVJVIMKHFP-UHFFFAOYSA-N	329.331	1.953	30	50	EDEA	
Cc1n[nH]c(/N=C(\O)N2CCC(C(=O)NCc3ccco3)CC2)n1	23399172	SCJJZOIWXUUHRN-UHFFFAOYSA-N	332.364	1.280	30	50	EDEA	
Cc1cccc(S(=O)(=O)NC[C@@H]2CCn3ccnc3C2)c1C#N	328634301	UADFFDCKRYCRLZ-CYBMUJFWSA-N	330.413	1.604	30	50	EDEA	
Cc1nnc([C@H]2COCCN2C(=O)[C@H](C)Oc2ccccc2C#N)o1	328609961	GFPRRRRMXMYALV-SMDDNHRTSA-N	342.355	1.617	30	50	EDEA	
C=CCn1c(CNS(=O)(=O)c2ccc(F)cc2)n[nH]c1=S	5624818	WHIHRPFURBZGJL-UHFFFAOYSA-N	328.394	1.744	30	50	EDEA	
Cn1cc([C@H]2CN(c3cc(Cl)ccc3C#N)C[C@@H]2C(N)=O)cn1	284917978	VJHVBMQYNAFKQK-KGLIPLIRSA-N	329.791	1.650	30	50	EDEA	
Cc1ncn(C)c1C(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1	219778414	FGZWPZLVIZRGIF-HZPDHXFCSA-N	340.383	1.567	30	50	EDEA	
N#Cc1cccnc1N1CCN(C(=O)[C@@H]2C[C@H]2c2cccnc2)CC1	363086934	PCNHPHMAPQQQMX-DLBZAZTESA-N	333.395	1.801	30	50	EDEA	
C[C@@H]1COc2ccccc2CN1S(=O)(=O)c1ccc(C#N)nc1	374674611	BJWJOWDRZWYDKA-GFCCVEGCSA-N	329.381	1.925	30	50	EDEA	
N#Cc1cccc(-c2ccc(C(=O)N3C[C@@H]4CC[C@H](C3)C(=O)N4)cc2)n1	426551898	ANLNIVAXNVJOCO-WBVHZDCISA-N	346.390	1.971	30	50	EDEA	
C=CCNC(=O)CCN1CCN(Cc2ccc(C)c(C)c2)C(=O)C1	244852908	VBMGKZBFYDNCFQ-UHFFFAOYSA-N	329.444	1.640	30	50	EDEA	
C#CCCC1(CCC(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)N=N1	952879251	CGIFYMKWHLIVJA-HNNXBMFYSA-N	346.431	1.440	30	50	EDEA	
C#CCN(CC(=O)O)C(=O)CCc1nc(-c2ccc(OC)cc2)no1	888098126	BBSPKFSQDMYKNM-UHFFFAOYSA-N	343.339	1.224	30	50	EDEA	
CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CC(=O)N(CC(C)(C)C)C2)o1	12438892	JVTPZDDUMHRLSM-CYBMUJFWSA-N	346.427	1.779	30	50	EDEA	
Cc1cccn2c(=O)c3cc(C#N)c(=N)n(Cc4ccco4)c3nc12	100627230	DRLICJWXBKAHKQ-UHFFFAOYSA-N	331.335	1.950	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-]	239164875	NBPCIVDKMLSMAG-XMDOAZLISA-N	337.335	1.982	30	50	EDEA	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NS(=O)(=O)CCc1scnc1C	1875284470	VMRNHWVTVPRZEO-AAEUAGOBSA-N	344.458	1.421	30	50	EDEA	
CN(C)c1noc(CNC2CCN(Cc3ccc(C#N)cc3)CC2)n1	191901552	MZHYGGITKAXMQW-UHFFFAOYSA-N	340.431	1.761	30	50	EDEA	
Cc1oc(-c2cnn(C)c2)nc1/C(O)=N/CCN1CCOC[C@@H]1C	328615814	RYKLFXWMQLTCHA-NSHDSACASA-N	333.392	1.409	30	50	EDEA	
CC1(C)NC(=O)CC[C@H]1NS(=O)(=O)Cc1ccc(F)cc1C#N	451518877	SXGQPCUHBPLGLV-CYBMUJFWSA-N	339.392	1.174	30	50	EDEA	
N#CCOc1ccccc1C(=O)N[C@@H]1CCC[C@@H]1N1CC[C@H](O)C1	818525136	NNJBVXZLMHRHEJ-IMJJTQAJSA-N	329.400	1.306	30	50	EDEA	
CCCC(=O)C1=C(N[C@@H](CC)CO)CC(C)(C)[C@H](C(=O)OC)C1=O	100319484	IMHVHXGZXOFHHQ-NHYWBVRUSA-N	339.432	1.758	30	50	EDEA	
CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1	170005812	QEZGNWSJIBBIRE-UHFFFAOYSA-N	341.194	1.688	30	50	EDEA	
CN(C)CCOc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1C#N	170008757	KXBAIPTUMFKLJF-UHFFFAOYSA-N	334.200	1.937	30	50	EDEA	
C=CCc1cc(CN2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)ccc1OCC	72409311	WXHTVSUBANZJKR-HNAYVOBHSA-N	344.411	1.446	30	50	EDEA	
CCOC(=O)c1sc(NC(=O)Cn2cnc(C#N)c2C#N)cc1C	180415439	JDUQUOZFRJREGQ-UHFFFAOYSA-N	343.368	1.812	30	50	EDEA	
Cc1cc(C)c(C#N)c(N2CC[C@]3(CCCN(CCO)C3=O)C2)n1	91548794	QKROPYSACWKIIE-GOSISDBHSA-N	328.416	1.381	30	50	EDEA	
C=C1C/C(=C/C)C(=O)O[C@@H]2CC[N@+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@H]23	252481574	COHUFMBRBUPZPA-UNTAJVCCSA-N	349.383	1.126	30	50	EDEA	biogenic,in-vitro
C=C(C)[C@H]1OCC[C@H]1C(=O)N1CCCN(Cc2cnn(CC)c2)CC1	278964436	GWMWJLAQPFOGHW-QZTJIDSGSA-N	346.475	1.919	30	50	EDEA	
Cc1ccnc(O)c1/C(O)=N/C1CCN(c2nccn(C)c2=O)CC1	328624826	CQHVMFBQKHHGII-UHFFFAOYSA-N	343.387	1.163	30	50	EDEA	
C#CCCC1(CCNC(=O)C2CCN(c3ccc(O)nn3)CC2)N=N1	2325887494	WPVPNSPGMUNJSA-UHFFFAOYSA-N	342.403	1.480	30	50	EDEA	
C#CCCC1(CCC(=O)N[C@@H]2C[C@H](N3CCOCC3)C2(C)C)N=N1	2325892215	FGMDVNSQTQLONQ-CABCVRRESA-N	332.448	1.958	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccnc(N3CCCNCC3)c2)N=N1	2325900857	LXTAAFXLGPLRQV-UHFFFAOYSA-N	340.431	1.577	30	50	EDEA	
CC1(C)OB(c2cccc(CC(=O)N3CCOCC3)c2)OC1(C)C	261494791	HAJCACYTHLPVPK-UHFFFAOYSA-N	331.221	1.387	30	50	EDEA	
Cc1nnc(N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)s1	952963068	CGGOOQGYKKEKFR-UHFFFAOYSA-N	349.441	1.229	30	50	EDEA	
CCNC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1	952970193	IBAAKZYMHHLWRP-LLVKDONJSA-N	341.820	1.358	30	50	EDEA	
CCN(CC)c1ccc(CNS(=O)(=O)N(C)C[C@H](C)C#N)cn1	225706016	LPWUQDHFQKTKCQ-CYBMUJFWSA-N	339.465	1.354	30	50	EDEA	
C=CCN1C(=O)/C(=C/Nc2ccccc2C(=O)OC)C(=O)NC1=S	6420229	RPMZXGNMAOFHKE-PKNBQFBNSA-N	345.380	1.198	30	50	EDEA	
CN(C[C@@H](O)c1cccc(C#N)c1)C(=O)Cc1nc(C2CC2)nn1C	846329780	NSENTYABSQTATQ-OAHLLOKOSA-N	339.399	1.299	30	50	EDEA	
Cc1cc(C(=O)N2CCO[C@H](Cn3ccnn3)C2)cc(C)c1C#N	912677474	SAYHQNBTKJXXCU-HNNXBMFYSA-N	325.372	1.308	30	50	EDEA	
Cc1ccccc1CC/N=C(/O)CN1CC[C@@](C)(NCC(=O)O)C1	328607722	WUFMAMHXIIPDIV-GOSISDBHSA-N	333.432	1.633	30	50	EDEA	
CCN(C)C(=O)[C@H](C)/N=C(/O)N[C@H]1CCCN(c2ccc(C)nn2)C1	330996559	CVSQSVPDRYSGOK-KBPBESRZSA-N	348.451	1.124	30	50	EDEA	
C[C@H](OCC(=O)N1CC(Oc2ccc(C#N)cc2)C1)c1nccn1C	377003730	VOIPITOXTPJMJZ-ZDUSSCGKSA-N	340.383	1.659	30	50	EDEA	
N#Cc1ccc(CN2C[C@H](CO)[C@H](CN3CCC(CO)CC3)C2)cc1	95362907	UXIIAYKFHCFABE-WOJBJXKFSA-N	343.471	1.303	30	50	EDEA	
N#C[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCCF)c2)C1	97360269	NJCOUZZPTSFEJF-GFCCVEGCSA-N	339.392	1.310	30	50	EDEA	
CC(C)c1ccc(C#N)c(N2CC[C@@]3(CCCN(CCO)C3=O)C2)n1	91551526	YLTMRLGCXGMMBL-IBGZPJMESA-N	342.443	1.888	30	50	EDEA	
Cc1ccsc1CC/N=C(/O)N1CCO[C@@H](c2nncn2C)C1	328632746	SCHZOJGSRDCACB-GFCCVEGCSA-N	335.433	1.715	30	50	EDEA	
Cc1noc([C@H]2CC(=O)N(C3CN(c4nccc(C)c4C#N)C3)C2)n1	864308515	WGZOTXLMNJQYGJ-LBPRGKRZSA-N	338.371	1.158	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1C[C@H](O)C[C@H]1c1ccc(F)cc1	343165772	USBWOHLCMOEKFI-HIFRSBDPSA-N	347.371	1.589	30	50	EDEA	
N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CCCN(CCO)C2)CC1	97772992	VDKIBZWCMJEFKL-KRWDZBQOSA-N	341.455	1.775	30	50	EDEA	
N#Cc1cc(Cl)ccc1N1CCN([C@H]2CCS(=O)(=O)C2)CC1	269411651	ZFODBDUMIHNUGF-AWEZNQCLSA-N	339.848	1.521	30	50	EDEA	
Cc1ccc(CN2CCC[C@H](c3nnc(CO)n3C)C2)cc1C#N	1875276532	YPKPYBQFAROZDK-HNNXBMFYSA-N	325.416	1.867	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccnc(O[C@H]3CCOC3)c2)N=N1	1875368780	PEUORYZYAXXXOV-AWEZNQCLSA-N	328.372	1.945	30	50	EDEA	
Cc1c(C(=O)N2CCN(c3cnccn3)[C@H](C)C2)cnn1CCC#N	1420706904	BKIVVJRDFLANLA-CYBMUJFWSA-N	339.403	1.246	30	50	EDEA	
C=CCN1C[C@H](C)N(C(=O)c2cnc3c(O)cccn3c2=O)C[C@@H]1C	1565514921	AGLBTMHWAMPXPV-STQMWFEESA-N	342.399	1.121	30	50	EDEA	
Cc1cc(S(N)(=O)=O)sc1C(=O)N[C@]1(C#N)CCC[C@H](C)C1	170629596	OBPFQZYJNTVYOC-LKFCYVNXSA-N	341.458	1.906	30	50	EDEA	
COc1cc2c(cc1OC)/C(=N/n1cnnc1)NC1(CCCC1)C2	240985	NRVCQLLMKWOSBI-UHFFFAOYSA-N	327.388	1.964	30	50	EDEA	
C=CCn1c(N)cc(=O)nc1SCC(=O)N[C@@H](C)c1ccccc1	202454	KNMLUPLOYQSWKO-LBPRGKRZSA-N	344.440	1.981	30	50	EDEA	
CC(=O)N1CCN(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1	303146985	ISLUJPUZMMIHPV-UHFFFAOYSA-N	344.264	1.650	30	50	EDEA	
COC(=O)c1cc(S(=O)(=O)Nc2nc3c(cc2C#N)CCC3)c[nH]1	252487904	IDUITDVVZGNKHU-UHFFFAOYSA-N	346.368	1.357	30	50	EDEA	
CC(C)n1cc(C#N)c(NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)n1	176995447	BLNJFWMRNDQJTC-LBPRGKRZSA-N	341.371	1.916	30	50	EDEA	
N#Cc1ccccc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCCC1	222694551	QDTVUOJMTOJWGM-XMTFNYHQSA-N	325.412	1.930	30	50	EDEA	
C#CCCN1CCN(Cc2nc(-c3ccc(OC)cc3)no2)CC1	225477969	AOFMPHDCRSTGKX-UHFFFAOYSA-N	326.400	1.886	30	50	EDEA	
COC(=O)[C@@H]1C[C@H](O)CCN1Cc1ccc(C#CC(C)(C)O)s1	247861089	WCXLHCPRZXAMNS-DOMZBBRYSA-N	337.441	1.369	30	50	EDEA	
N#Cc1cnc(N2CCCN(C(=O)[C@@H]3CCCO3)CC2)c(Cl)c1	361816807	XDSJEOBHMQBQGY-AWEZNQCLSA-N	334.807	1.824	30	50	EDEA	
CN1C[C@H]2COC[C@@H]1CN(C(=O)c1cccc(C#CC(C)(C)O)c1)C2	1704310923	VWAISVOOJFFWCG-AEFFLSMTSA-N	342.439	1.212	30	50	EDEA	
C#CCCC1(CCC(=O)NCCNC(=O)COc2ccccc2)N=N1	2325891911	CTZYAUCFPAQTSP-UHFFFAOYSA-N	342.399	1.654	30	50	EDEA	
C=CCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	2972420	ZFYYYYHPWZYWRT-UHFFFAOYSA-N	346.408	1.859	30	50	EDEA	
C[S@](=O)C1(C/N=C(/O)N2CCC[C@@H](Cn3ccnn3)C2)CCC1	328587574	BVWXVLOHGXQBBP-ZLOXQWCVSA-N	339.465	1.205	30	50	EDEA	
Cn1nccc1[C@@H]1OCC[C@H]1CNCc1cnc2ccc(C#N)cn12	328646225	SOJAWZFYFYFIMN-KBXCAEBGSA-N	336.399	1.807	30	50	EDEA	
C#C[C@H](NC(=O)NCC1(N2CCOCC2)CC(OCC)C1)C(C)C	241774204	RNWZAZHJIAAVFC-PQUAAJSLSA-N	337.464	1.213	30	50	EDEA	
CO[C@@H]1C[C@H](CNC(=O)C2(C#N)CC(C)C2)N(c2ccncn2)C1	952888066	YNNNCJOUNSHAFF-YXXKGXSTSA-N	329.404	1.126	30	50	EDEA	
CN1CCO[C@@H](CNc2ncc(C#N)cc2Cl)[C@@H]1c1cncn1C	952852496	CCQMTVOWNYLJMW-GJZGRUSLSA-N	346.822	1.824	30	50	EDEA	
CC(C)(O)C#Cc1cccc(C(=O)NCc2nc(C3CC3)no2)c1	952968164	OMKRMHVJJUAOEP-UHFFFAOYSA-N	325.368	1.999	30	50	EDEA	
C=CCNS(=O)(=O)c1cc(OC)c(Br)cc1OC	16624375	VPBTUIIVZUJTIM-UHFFFAOYSA-N	336.207	1.931	30	50	EDEA	
C[C@@]1(C(=O)O)CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1	126060257	YVNVJXMTGIDNAW-CYBMUJFWSA-N	328.777	1.697	30	50	EDEA	
C[C@@H]1CN(C2CCOCC2)CCN1C(=O)CNc1ccc(C#N)cc1	332032070	HSPZCAYTLFJGII-OAHLLOKOSA-N	342.443	1.682	30	50	EDEA	
COc1ccnc(N2CCN(Cc3cc(C#CCO)cs3)CC2)n1	65417554	GCZUTCWNFWBDAA-UHFFFAOYSA-N	344.440	1.213	30	50	EDEA	
CC(=O)N1CCC(N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)CC1	220417959	BGALOSXFBCZJBK-RTBURBONSA-N	343.427	1.695	30	50	EDEA	
CN1CCC(N2CCC(CNC(=O)c3cc(C#N)c[nH]3)CC2)CC1	426395915	GLUAVZZHYKPYNT-UHFFFAOYSA-N	329.448	1.422	30	50	EDEA	
N#Cc1cc2n(n1)CCN(C(=O)c1nc3ccc(Cl)cn3c1F)C2	426394756	XCFMITWFENBKFL-UHFFFAOYSA-N	344.737	1.851	30	50	EDEA	
CC#CC(=O)NC[C@@H]1CN2CCCC[C@H]2CN1C(=O)OC(C)(C)C	1875379001	LWJOOKPIPYOINU-LSDHHAIUSA-N	335.448	1.600	30	50	EDEA	
Cc1ccccc1C/C(N)=N/O[C@@H]1CCCN(c2ccn(C)n2)C1=O	170655301	DVSRVFAYYNLOHD-OAHLLOKOSA-N	341.415	1.755	30	50	EDEA	
CCn1cc(CN2C[C@@H]3CC[C@H](C2)C(=O)N3CCOC)cc1C#N	216882184	ONTYBLADMGSMBU-CVEARBPZSA-N	330.432	1.449	30	50	EDEA	
Cc1cc(Br)cc2c1N(C)C(=O)/C2=N\NC(N)=S	5730337	RFJBJGGVLXCCTA-ZSOIEALJSA-N	327.207	1.271	30	50	EDEA	
C=CCS(=O)(=O)N1CC[C@H](C2CCN(c3ncccn3)CC2)C1	12091863	XKZOMXOFLSRHRZ-HNNXBMFYSA-N	336.461	1.531	30	50	EDEA	
Cn1cc(C#N)cc1C(=O)N[C@@H](c1nccn1C)C1CCOCC1	375269559	ZVROPYHBANXMAE-OAHLLOKOSA-N	327.388	1.528	30	50	EDEA	
OCC#Cc1csc(CN[C@@H]2CCCN(c3ncccn3)C2)c1	55385791	QHXRGCHWIDOWHS-OAHLLOKOSA-N	328.441	1.641	30	50	EDEA	
N#Cc1ncccc1S(=O)(=O)N1CCC[C@@](O)(C(F)(F)F)CC1	323521456	INFUNCCMXXCNBO-LBPRGKRZSA-N	349.334	1.421	30	50	EDEA	
CCOC(=O)[C@@H]1CCc2nc(N)c(C#N)c(-c3ccc(CO)o3)c2C1	71747314	HTYIRPQIIOHAJV-SNVBAGLBSA-N	341.367	1.956	30	50	EDEA	
CC(C)(C)OC(=O)[C@H]1CCN(S(=O)(=O)c2cccc(C#N)c2)C1	178607162	OITNIUDHJVJYIO-ZDUSSCGKSA-N	336.413	1.911	30	50	EDEA	
C=C1C/C(=C/C)C(=O)O[C@@H]2CC[N@@+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@H]23	252481573	COHUFMBRBUPZPA-JSFQAMSISA-N	349.383	1.126	30	50	EDEA	biogenic,in-vitro
COC[C@@H]1CN(S(=O)(=O)c2cccc(C)c2C#N)CC(C)(C)O1	330413239	LVOWMZLLFMGBEG-ZDUSSCGKSA-N	338.429	1.681	30	50	EDEA	
Cc1c([C@H]2[C@H](NCc3cc(C#N)n(C)c3C)CC(=O)N2C)cnn1C	328625417	KRYYYSFLKNKUIG-AEFFLSMTSA-N	340.431	1.309	30	50	EDEA	
CN(Cc1nnc[nH]1)S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F	253416267	MFSBTRXNOHRQKE-UHFFFAOYSA-N	345.306	1.516	30	50	EDEA	
N#Cc1ncccc1-c1cccc(C(=O)N2CCC[C@H](C(N)=O)C2)c1	299771452	XKNCZEZNFJGKDO-HNNXBMFYSA-N	334.379	1.958	30	50	EDEA	
CN(C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1)C(=O)c1cc(C#N)c[nH]1	275542476	DPFBDNXTZCYLSZ-GJZGRUSLSA-N	344.394	1.304	30	50	EDEA	
C#CCN1CCC(C(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)CC1	170599962	MNCFKEOXEMLEQR-INIZCTEOSA-N	338.810	1.974	30	50	EDEA	
CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)NCC2CCC(C#N)CC2)O1	225654145	MENQPDHCGHVEIB-CVSAEHQPSA-N	336.436	1.251	30	50	EDEA	
C=CCN(C(=O)Cc1ccc(C(=O)O)cc1)[C@H]1CCS(=O)(=O)C1	263324265	JTUKRHDEGFITTN-AWEZNQCLSA-N	337.397	1.129	30	50	EDEA	
OCC#Cc1ccc(CN[C@H]2CCCN(c3ncccn3)C2)s1	55211648	ISHYRKXNRZAIGT-AWEZNQCLSA-N	328.441	1.641	30	50	EDEA	
CCOc1ccc(N=C(O)N2CCO[C@@H](c3nnc(C)o3)C2)cn1	328638340	WHAGTTPSQZLNTO-GFCCVEGCSA-N	333.348	1.791	30	50	EDEA	
CCN(CC(=O)O)C1CC(/N=C(/O)c2ccc3nnc(C)n3c2)C1	328650626	VOUXVMOXWXLHGG-UHFFFAOYSA-N	331.376	1.280	30	50	EDEA	
COc1nccc(N2CCC[C@@H](c3nccn3CC(N)=O)C2)c1C#N	95524841	SFFIDBNFXDALGW-GFCCVEGCSA-N	340.387	1.028	30	50	EDEA	
C=C(C)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1)C(=O)O	630317462	PWBCTYDSPANSCU-ZIAGYGMSSA-N	337.420	1.450	30	50	EDEA	
N#Cc1ccc(C2(C(=O)N3CC[C@H](CN4CCOCC4)C3)CC2)cc1	187404044	FJRQEGSCJFEGJS-QGZVFWFLSA-N	339.439	1.771	30	50	EDEA	
Cc1cc(C)cc(N2CC[C@@H](C(=O)N3CC(O)(CC#N)C3)C2=O)c1	193985454	XEOVDUMLFPWAKD-HNNXBMFYSA-N	327.384	1.143	30	50	EDEA	
C[C@@]1(C(=O)O)CCN(S(=O)(=O)c2cccc(Cl)c2C#N)C1	262506324	ZZLFHGXYWGARAJ-CYBMUJFWSA-N	328.777	1.697	30	50	EDEA	
N#Cc1ccncc1N1CCC[C@](O)(Cc2nc(C3CC3)no2)C1	818147115	VNDYZCRQQMDYEI-KRWDZBQOSA-N	325.372	1.788	30	50	EDEA	
Cc1nc2ncnn2c(C)c1CC/C(O)=N/C1(c2nc[nH]n2)CCC1	329908720	LZGUBNDENPVWDZ-UHFFFAOYSA-N	340.391	1.828	30	50	EDEA	
CN1C(=O)N[C@@H]2CN(c3ccc(C#N)cc3Br)CC[C@@H]21	284615694	RGPMHIIANKCYHQ-YPMHNXCESA-N	335.205	1.923	30	50	EDEA	
COc1cc(C#N)ccc1S(=O)(=O)N[C@@H](CC(C)C)C(=O)O	362004402	YILVDUCPVXQHCD-NSHDSACASA-N	326.374	1.344	30	50	EDEA	
CN(C[C@@H](C#N)CCC#N)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C	487489519	XYCFMTXAMXTFFA-VYDXJSESSA-N	332.427	1.708	30	50	EDEA	
C=CCC1(C(=O)NCC(=O)NC)CCN(C(=O)OC(C)(C)C)CC1	1875278315	PNSZESMBEQEHIA-UHFFFAOYSA-N	339.436	1.442	30	50	EDEA	
C#CCCC1(CCNC(=O)c2ccc(-c3nc(=O)o[nH]3)cc2)N=N1	1875382065	PMOLJQFIVHSQOX-UHFFFAOYSA-N	325.328	1.725	30	50	EDEA	
N#CC1(NC(=O)[C@H]2CC(=O)N(c3cc(F)cc(F)c3)C2)CCOCC1	115465419	VXDCZYNPPGZLLT-NSHDSACASA-N	349.337	1.507	30	50	EDEA	
COC1(OC)[C@@H](C=Cc2ccccc2)[C@](C#N)(C(N)=O)C1(OC)OC	1857795382	JEHHRLUBZJFHPL-GOEBONIOSA-N	346.383	1.303	30	50	EDEA	
CCCCS(=O)(=O)N=C1NCN(c2ccc(Cl)cc2)CN1	2473987	QMGXPPOPSAAFFI-UHFFFAOYSA-N	330.841	1.740	30	50	EDEA	
O=C1[C@H]2CSCN2C(=O)N1C/C(O)=N/Cc1ccc2c(c1)OCO2	328589760	XYUPUFWVCHJJKX-SNVBAGLBSA-N	349.368	1.209	30	50	EDEA	
Cc1ccsc1CC/N=C(/O)N1CCO[C@H](c2nncn2C)C1	328632747	SCHZOJGSRDCACB-LBPRGKRZSA-N	335.433	1.715	30	50	EDEA	
CN(C)C(=O)COC[C@H]1CN(c2ncccc2C#N)CC(C)(C)O1	284431340	DBNIEXRRPZXNIY-CQSZACIVSA-N	332.404	1.042	30	50	EDEA	
N#Cc1cccc(CN2C[C@H](CO)[C@H](CN3CCC(CO)CC3)C2)c1	95366595	ZZVQLHIDOCVXRL-WOJBJXKFSA-N	343.471	1.303	30	50	EDEA	
COCCN1CCC[C@]2(CCN(c3nc(C)ccc3C#N)C2)C1=O	91706811	JVAFDJQHHKVTBM-GOSISDBHSA-N	328.416	1.727	30	50	EDEA	
COCC(=O)N1CC[C@@H](Nc2nc(C(C)C)ccc2C#N)[C@H](O)C1	299802379	LIFZNXULJZFYCR-HUUCEWRRSA-N	332.404	1.097	30	50	EDEA	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	169396687	IXORZMNAPKEEDV-WFKWCTOUSA-N	346.379	1.027	30	50	EDEA	
C=CCn1c(NCc2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C	1266414	DNNUVSIJNLFSDT-UHFFFAOYSA-N	341.371	1.230	30	50	EDEA	
CCn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)CC2(C#N)CC2)cn1	328630824	QFZLOAXQSWCAMS-UONOGXRCSA-N	338.433	1.346	30	50	EDEA	
CO[C@]1(/C(O)=N/[C@H]2CCS(=O)(=O)c3ccccc32)CCOC1	330029966	QWRIPIBMQXXLCQ-SWLSCSKDSA-N	325.386	1.667	30	50	EDEA	
Cn1ccc(CNC(=O)[C@H]2CCC(=O)N2Cc2cccc(C#N)c2)c1	364428360	OZTPQXWPXHUPIR-QGZVFWFLSA-N	336.395	1.704	30	50	EDEA	
CO[C@H]1C[C@@H](CN(C)S(=O)(=O)c2cccc(C)c2C#N)N(C)C1	285033768	MZGGGFQUPOYKDJ-KBPBESRZSA-N	337.445	1.206	30	50	EDEA	
N#Cc1cccc(N2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3=O)n1	91677420	CQTDUTZKRAORQY-WMLDXEAASA-N	333.395	1.976	30	50	EDEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1	252428553	LXYMPVBGLASBCK-JWTKMXRGSA-N	337.335	1.982	30	50	EDEA	
Cc1cc([C@@H](C#N)C(=O)C[C@@]2(C(F)(F)F)CNC(=O)C2)nc(C)n1	1875307916	WFQZNVLKVIKTIP-YGRLFVJLSA-N	340.305	1.728	30	50	EDEA	
C#CCN(C)C/C=C/C(=O)N1CCOC[C@H]1c1cc(F)cc(F)c1	1875387601	PIVHQODAFDDAGL-BDUNBXCCSA-N	334.366	1.986	30	50	EDEA	
N#Cc1ccc(OCCNC(=O)[C@@H]2COCCN2C2CCCC2)cc1	193357040	XGJVTVQREQELLS-SFHVURJKSA-N	343.427	1.697	30	50	EDEA	
CCc1nnc(N2CC[C@H](CN3CCOCC3)C2)c(C#N)c1CC	301611388	DPSRQWVZRBGFQQ-CQSZACIVSA-N	329.448	1.632	30	50	EDEA	
CCCc1n[nH]c(/N=C(\O)N(C)Cc2cccc(-c3nnn[nH]3)c2)n1	23541375	UYXOSUWTBRRFEI-UHFFFAOYSA-N	341.379	1.615	30	50	EDEA	
C[C@@H]1C[C@H](N[C@@H](C(N)=O)c2ccc(C#N)cc2)C(=O)N1c1ccccc1	229835310	IRKAAXHCZQGTFE-JEBQAFNWSA-N	348.406	1.868	30	50	EDEA	
CN1CC[C@@H](N2CCC(/N=C(/O)Cc3cccc(O)c3)CC2)C1=O	329054534	APUSTEHCUVWPOT-MRXNPFEDSA-N	331.416	1.586	30	50	EDEA	
CC(C)n1cc([C@@]2(O)CCN(C(=O)Cc3ccc(C#N)cc3)C2)nn1	284489522	BODBSFVLLJCGHW-GOSISDBHSA-N	339.399	1.393	30	50	EDEA	
N#Cc1c[nH]c(C(=O)N[C@@H]2CC(=O)N(c3c(F)cccc3F)C2)c1	180051767	BCWRFMNWXBKEHO-SNVBAGLBSA-N	330.294	1.700	30	50	EDEA	
N#Cc1ccc(C(=O)NC[C@H](c2cccnc2)N2CCOCC2)cn1	221444935	KWHLNRCFRWTPKT-QGZVFWFLSA-N	337.383	1.152	30	50	EDEA	
C#CCN1CCC(C(=O)N2Cc3cnnn3Cc3ccccc32)CC1	189303941	XZRVCKWJWKUBMR-UHFFFAOYSA-N	335.411	1.518	30	50	EDEA	
C#CCN(CC=C)Cc1cnc(S(C)(=O)=O)n1C[C@H]1CCCO1	15063552	GUTTZSIINKHWQX-OAHLLOKOSA-N	337.445	1.087	30	50	EDEA	
C=CCOc1ccccc1CNC(=O)N1CC[C@H]2OCCN(C)[C@H]2C1	332472851	UBCNFNMSOLEDIO-FUHWJXTLSA-N	345.443	1.866	30	50	EDEA	
N#CC1CN(S(=O)(=O)N2CCC[C@H]2c2cc(F)ccc2F)C1	2325783996	RWCUBANKNUVSOV-AWEZNQCLSA-N	327.356	1.802	30	50	EDEA	
CCn1cc(NC(=O)N2CCn3c(C#N)ccc3[C@@H]2C)c(C(N)=O)n1	2325827256	AJDYWMRIQVVRFV-JTQLQIEISA-N	341.375	1.284	30	50	EDEA