smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CS(=O)(=O)N1CCC[C@H](C(=O)[C@H](C#N)C(=O)NC2CCCC2)C1	106867317	UCFSPIVXBHVQHB-AAEUAGOBSA-N	341.433	0.426	30	40	ECEB	
COc1ccc(OC)c(-n2nnnc2SCC(=O)NCCC#N)c1	58306708	WXHRTIGZDYZDSZ-UHFFFAOYSA-N	348.388	0.801	30	40	ECEB	
C[C@H](/N=C(/O)CN1CCCCS1(=O)=O)C(=O)N1CCCCC1	330247820	YZUCBPXWAXRZEO-LBPRGKRZSA-N	331.438	0.770	30	40	ECEB	
CC1=C(NN=C2C(=O)NC(=O)NC2=O)C(=O)[C@H](c2ccccc2)[C@@H]1C	1554504449	UPTWGYWBNAXYTC-KCJUWKMLSA-N	340.339	0.575	30	40	ECEB	
CCn1c(=O)c2c(nc(N/N=C/c3ccccc3O)n2C)n(C)c1=O	36693403	SISBYBSLZLONJO-RQZCQDPDSA-N	342.359	0.605	30	40	ECEB	
O=C(CCN1CCN(C(=O)C#Cc2ccccc2)CC1)NC1CC1	95406180	BKELVBVAXAXNQW-UHFFFAOYSA-N	325.412	0.851	30	40	ECEB	
C#C[C@H](C)NS(=O)(=O)c1cccc(N2CCN3C(=O)CC[C@@H]3C2)n1	1615053281	HZCUQWKRAARAKC-QWHCGFSZSA-N	348.428	0.193	30	40	ECEB	
C=CCN1CCN(C)C(=O)[C@]12CCN(C(=O)Cc1ccc(F)cn1)C2	1614928678	JLXYFWSDYDFRNU-GOSISDBHSA-N	346.406	0.694	30	40	ECEB	
COc1cc(C#N)ccc1CN1C[C@@H](O)[C@H](Oc2cnn(C)c2)C1	599506969	LGEBGSAGTHVMDE-NVXWUHKLSA-N	328.372	0.924	30	40	ECEB	
Cc1nn(CC(=O)N2CCO[C@@H]3CCCC[C@@H]32)c(=O)c(C#N)c1C	53595006	VIYSGSAVPIUESI-LSDHHAIUSA-N	330.388	0.902	30	40	ECEB	
N#Cc1nccnc1O[C@H]1CCN(C(=O)c2cc3n(n2)CCCO3)C1	225803235	XVLBCFJUVOVAKH-NSHDSACASA-N	340.343	0.621	30	40	ECEB	
Cn1cc(O[C@@H]2CN(CCOc3cccc(C#N)c3)C[C@H]2O)cn1	599501738	VUBQIXQLUXPCBJ-IAGOWNOFSA-N	328.372	0.795	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(CC3CC3)CC2)CC1	91540777	KHTZAXBQQNDZLN-SFHVURJKSA-N	347.507	0.706	30	40	ECEB	
C=CCNC(=O)[C@H]1C[C@@H](c2cn(CC)nc2C)NS(=O)(=O)N1C	12130725	CJOXSMVRXWYLKX-QWHCGFSZSA-N	341.437	0.093	30	40	ECEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CN(C)C)nn1	3838666	WZSANZCKVOMYFH-OIISXLGYSA-N	346.479	0.695	30	40	ECEB	biogenic,in-vitro
CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](CNS(=O)(=O)CCCC#N)C1	521394119	ROSIMMGKSJOGCY-RYUDHWBXSA-N	347.437	0.437	30	40	ECEB	
CCOc1cc(/C=N/Nc2nc(=O)c(C)n[nH]2)ccc1OCC(N)=O	33043964	QORIQKHUTVINMB-REZTVBANSA-N	346.347	0.182	30	40	ECEB	
C=CCn1c(SCC(=O)NCCOC)nc2ncccc2c1=O	32885503	PFLSVCBWJMXQPT-UHFFFAOYSA-N	334.401	0.832	30	40	ECEB	
CN(C)C(=O)CN1CCCN(C(=O)COc2ccc(C#N)cc2)CC1	24712380	AWKJZGWOKZQWRO-UHFFFAOYSA-N	344.415	0.560	30	40	ECEB	
CN1C(=O)N[C@@](C)([C@H]2CCCN(CCn3cc(C#N)cn3)C2)C1=O	76059077	DQMQKTSNVQRIKU-BBRMVZONSA-N	330.392	0.407	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2C[C@H]3CCCN3C[C@H]2C)CC1	91577562	URDBBOCUWCTXQY-KURKYZTESA-N	347.507	0.847	30	40	ECEB	
O=C1C=C[C@@]23[C@@H]4[C@H]5[C@@H]6[C@@H]5[C@@H]2[C@]3(C1)[C@@H]6n1c(=O)n(-c2ccccc2)c(=O)n14	104282632	VTZFPEJCFLLINX-ZMUOUMNWSA-N	345.358	0.918	30	40	ECEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CCCCNC1=O	47172756	MSRRNBAFSYXITA-AWEZNQCLSA-N	330.388	0.581	30	40	ECEB	
CN(c1nc(N)c(C#N)c(CC#N)c1C#N)[C@H]1CCS(=O)(=O)C1	25515845	BOMIQZULJKEHTA-VIFPVBQESA-N	330.373	0.097	30	40	ECEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1	72605138	FJRMDEAQVHDMMA-GOSISDBHSA-N	349.479	0.281	30	40	ECEB	
C[C@@H](C/N=C(/N)N1CCOCC1)N1CCN(c2ccccc2)CC1	95948326	DFELUFSXVKIUBH-INIZCTEOSA-N	331.464	0.844	30	40	ECEB	
COc1cc(C#N)ccc1OCCN1CC[C@](O)(Cn2ccnn2)C1	585803608	UCGMGSAIKJRWKQ-QGZVFWFLSA-N	343.387	0.674	30	40	ECEB	
C#CCN1CCN(C(=O)NCCCNC(=O)c2cccc(F)c2)CC1	89897411	YAKODGARJWYCGJ-UHFFFAOYSA-N	346.406	0.906	30	40	ECEB	
Cn1c(NCCOc2ccc3c(c2)OCO3)c(C#N)c(=O)n(C)c1=O	40555539	RDULPLDMCUMVDG-UHFFFAOYSA-N	344.327	0.175	30	40	ECEB	
CN1C[C@@H](C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CC1=O	69441048	SDJKAADEDYMICP-ZDUSSCGKSA-N	330.363	0.824	30	40	ECEB	
CCn1ccnc1CN1CCN(CC(=O)NC2(C#N)CCCC2)CC1	69436281	PEIJNODJAQAYEO-UHFFFAOYSA-N	344.463	0.973	30	40	ECEB	
N#Cc1ccc(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)nc1	95999604	FOFWXOCHVQRGHP-CQSZACIVSA-N	336.417	0.584	30	40	ECEB	
Cn1cnc(S(=O)(=O)/N=C(\O)c2ccc3nncn3c2)c1Cl	95959362	ICDPJQXTIDQPSP-UHFFFAOYSA-N	340.752	0.810	30	40	ECEB	
C#CCNC(=O)CN1CCN(Cc2nc(-c3ccsc3)no2)CC1	51704237	BNDOQQNQEXOJMH-UHFFFAOYSA-N	345.428	0.665	30	40	ECEB	
N=C(N)N/N=C1/C(=O)N(CC(=O)Nc2ccccc2)c2ccccc21	4456320	DRHXRBZEIIRJSC-RCCKNPSSSA-N	336.355	0.859	30	40	ECEB	
N#Cc1ccc(OC[C@@H](O)CN2CCO[C@@H](Cn3cccn3)C2)cc1	69461859	QRBNSTZXSBPKAA-FUHWJXTLSA-N	342.399	0.895	30	40	ECEB	
C=CCOC[C@@H]1COCCOCCOCCOCCOCCO1	39386613	PVEMXXSASUDFKJ-MRXNPFEDSA-N	334.409	0.671	30	40	ECEB	
Nn1cnnc1N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O	5510879	MDFWYSPFHFKIMZ-KGVSQERTSA-N	342.113	0.814	30	40	ECEB	
N#CC1(NC(=O)CN2C(=O)c3ccccc3CS2(=O)=O)CCCC1	58289240	BBXUMXXSNQNPOX-UHFFFAOYSA-N	347.396	0.925	30	40	ECEB	
CNC(=O)CN1CCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2)CC1	60676911	UBLUAKOAJJEDCD-ZDUSSCGKSA-N	330.388	0.216	30	40	ECEB	
CC(C)Cn1c(N/N=C/c2ccncc2)nc2c1c(=O)[nH]c(=O)n2C	4094914	YWJXHIIKSUTQIU-QGMBQPNBSA-N	341.375	0.920	30	40	ECEB	
CNC(=O)[C@]1(COC)CCCN1S(=O)(=O)c1ccccc1C#N	591613035	KLUUFBHNSQBDSD-OAHLLOKOSA-N	337.401	0.474	30	40	ECEB	
N#Cc1ccc(OC[C@@H](O)CN2C(=O)N[C@@]3(CCSC3)C2=O)cc1	24096872	UJHAQCAICPQWFR-BLLLJJGKSA-N	347.396	0.725	30	40	ECEB	
C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(OC)c1	107747407	GQUPILXJSACTMA-SNVBAGLBSA-N	328.390	0.673	30	40	ECEB	
NC(=S)N/N=C1\C[C@H](n2nnnc2-c2ccccc2)[C@@H]2CO[C@@H]1O2	101624360	VADMSKYWFQXCTI-ANPYOYFSSA-N	345.388	0.216	30	40	ECEB	
CCn1c(N/N=C/c2cccnc2)nc2c1c(=O)n(C)c(=O)n2C	4816134	GSPHALSOUVMABE-RQZCQDPDSA-N	327.348	0.295	30	40	ECEB	
C#Cc1cccc(NC(=O)N[C@H](C)C(=O)N2CCS(=O)(=O)CC2)c1	71911736	LOQBPCAIYJBOEA-GFCCVEGCSA-N	349.412	0.435	30	40	ECEB	
CC(C)(C)[C@@H](O)CN1CCN(CC(=O)NC2(C#N)CCCC2)CC1	69627822	QXMCYDDPOHKFGN-HNNXBMFYSA-N	336.480	0.964	30	40	ECEB	
CCN1CCO[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)C1	73243662	IXIRTKQLDHFXMQ-QGZVFWFLSA-N	328.416	0.928	30	40	ECEB	
COc1ccc(C)cc1NC(=O)CNC(=O)Cn1cnc(C#N)n1	14143766	INHZCYYZOIMHRO-UHFFFAOYSA-N	328.332	0.222	30	40	ECEB	
C/C(C[C@H]1C[C@H](COCCOC(C)C)OC1=O)=N\NC(N)=S	4794017	TXOIYQKACBWDQF-AWOYWQDDSA-N	331.438	0.959	30	40	ECEB	
CN1C(=O)N[C@](C)([C@@H]2CCCN(CCn3cc(C#N)cn3)C2)C1=O	76059072	DQMQKTSNVQRIKU-CZUORRHYSA-N	330.392	0.407	30	40	ECEB	
NC(=O)COc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409408495	YADSNAGXCFRPJF-KUDNYVPYSA-N	339.351	0.692	30	40	ECEB	
COc1cc(/C=N/Nc2nnc(C(C)(C)C)c(=O)n2N)ccc1O	4279681	DJGGKPLJOPTDTM-CAOOACKPSA-N	332.364	0.810	30	40	ECEB	
Cn1c(Oc2ccc(S(C)(=O)=O)cc2)c(C#N)c(=O)n(C)c1=O	54846038	ZBJCWPOWVAMOLD-UHFFFAOYSA-N	335.341	0.151	30	40	ECEB	
C/C(=N\OC[C@H](O)CN1CCOCC1)[C@H]1COc2ccccc2O1	20791687	DNMMGEQEIHMMDT-SAYSIOLDSA-N	336.388	0.912	30	40	ECEB	
C=CC[C@H](NC(C)=O)C(=O)N1CCCN(Cc2cnn(C)c2)CC1	69771905	GRWZLYCQFXDNQG-INIZCTEOSA-N	333.436	0.535	30	40	ECEB	
C=CCN1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	17994978	VXOBHIRWZAYFQY-QIHHWRFWSA-N	346.430	0.524	30	40	ECEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@@H](C)NC(=O)c1ccco1	7979024	MTLOKSWHDCWBPJ-BZNIZROVSA-N	335.360	0.996	30	40	ECEB	
C#CCNC(=O)NC1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	78984369	BTACFAGATOMBTE-MRXNPFEDSA-N	343.383	0.750	30	40	ECEB	
CCOC(=O)[C@@H]1CCC[C@@H](CS(=O)(=O)N(CC#N)C2CC2)O1	1615586261	RTSWGZWMSRETLA-STQMWFEESA-N	330.406	0.805	30	40	ECEB	
C=CCNC(=O)CN1CCN(c2ccc3nnc(CC)n3n2)CC1	65591473	VGGRQVKGLRKXQD-UHFFFAOYSA-N	329.408	0.111	30	40	ECEB	
N#CCCN(CC1CC1)S(=O)(=O)c1cccc(-n2cnnn2)c1	69619473	TZJWYACNXQRGST-UHFFFAOYSA-N	332.389	0.977	30	40	ECEB	
NC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1	409354966	AXYTUYFKYXILHB-UHFFFAOYSA-N	338.323	0.848	30	40	ECEB	
COc1cc(N/C=C2\C(=O)C=C(C)OC2=O)ccc1-n1cnnn1	1547201035	QWBBZYVUBRRQBP-YRNVUSSQSA-N	327.300	0.996	30	40	ECEB	
N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2cc3n(n2)CCCO3)C1	225803215	XVLBCFJUVOVAKH-LLVKDONJSA-N	340.343	0.621	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1	135867	NOXPBBNJECMBLM-UHFFFAOYSA-N	329.385	0.859	30	40	ECEB	
CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(C)(=O)=O)O1	4428803	CLCAOXSGSHWACR-MFDAYCCISA-N	338.378	0.359	30	40	ECEB	
COc1ccc(/C=N/Nc2cnc3c(n2)c(=O)n(C)c(=O)n3C)cc1	5575816	SDISNVSSBDWLHG-QGMBQPNBSA-N	340.343	0.482	30	40	ECEB	
N#Cc1ccccc1N1CCCN(CC(=O)N2CCNC2=O)CC1	71811831	ZSWSNIQBHVTXOV-UHFFFAOYSA-N	327.388	0.622	30	40	ECEB	
O=C([C@@H]1CC[C@@H]2O[C@H]2C1)N1CCN(C(=O)[C@@H]2CC[C@H]3O[C@@H]3C2)C1=O	100576990	NLRDETPBHSWRMD-HUXGKSLCSA-N	334.372	0.912	30	40	ECEB	
C=CCn1c(N/N=C/c2cccnc2)nc2c1c(=O)n(C)c(=O)n2C	4225847	HBYVIQQBIDKQLK-VCHYOVAHSA-N	339.359	0.461	30	40	ECEB	
COC(=O)[C@@H](CC(C)C)NC(=O)CSc1ncc(C#N)c(N)n1	7695650	PHWKPSXCUZNXIK-SNVBAGLBSA-N	337.405	0.726	30	40	ECEB	
CO/N=C/C(=O)N[C@@H](C(C)C)[C@H](NC(=O)/C=N/OC)C(F)(F)F	585127915	MHAIJPSEMAYUOI-MDHVMYCSSA-N	340.302	0.439	30	40	ECEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)NC(N)=O)S2)cc1	13496932	XTFPHKVUWXRNJE-NPVNMOQSSA-N	349.372	0.202	30	40	ECEB	
N#Cc1ccc(OCC(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)cc1	72269224	SBKIFVYZGWNQMN-IAGOWNOFSA-N	329.400	0.995	30	40	ECEB	
C#CCNC(=O)CNS(=O)(=O)c1ccc(Br)s1	51158619	ZWSJBMFPSADWQD-UHFFFAOYSA-N	337.220	0.538	30	40	ECEB	
NC(=O)c1cccc(C/N=C(/N)N2CCN(c3ccccn3)CC2)c1	69819370	GLUZQRQSGSXEOA-UHFFFAOYSA-N	338.415	0.817	30	40	ECEB	
Cn1c(=O)c2c(ncn2Cc2cn3ccccc3c2C#N)n(C)c1=O	12540531	LMNIZZCJAHIEHE-UHFFFAOYSA-N	334.339	0.606	30	40	ECEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccc(F)c3)n2C)n(C)c1=O	4115059	FYWGANDRLFOYKW-CAOOACKPSA-N	330.323	0.556	30	40	ECEB	
N#Cc1cccnc1N1CCC(C(=O)N2CCC[C@@H](C(N)=O)C2)CC1	65498067	SXUAYZKMELMNQZ-OAHLLOKOSA-N	341.415	0.894	30	40	ECEB	
CN(C)c1nc(N/N=C/c2ccc(O)cc2)nc(N2CCOCC2)n1	4402268	SGHCUOIQZVNWGL-GZTJUZNOSA-N	343.391	0.926	30	40	ECEB	
CCN1CCc2c(C#N)c(N3CCOCC3)nc(NCCO)c2C1	13116152	SUFXTEHDBZSQRC-UHFFFAOYSA-N	331.420	0.572	30	40	ECEB	
C=CCN1CCO[C@@H]2CCN(S(=O)(=O)c3cn(C)cn3)CC[C@H]21	2055746115	MALUPZCTYJMKAW-ZIAGYGMSSA-N	340.449	0.460	30	40	ECEB	
CCOC(=O)[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc2c(c1)OCO2	218128506	HUZYOICKNYJZPZ-KCQAQPDRSA-N	337.353	0.999	30	40	ECEB	
N#Cc1nn(-c2ccccc2Cl)nc1N1CCN(CCO)CC1	256046837	IJEBNTMJIFSDHF-UHFFFAOYSA-N	332.795	0.907	30	40	ECEB	
C/N=C(/NCc1ccc(C)nc1OC)NC[C@H](C)N1CCOCC1	95350571	NNDRGHQKJDUQEM-AWEZNQCLSA-N	335.452	0.784	30	40	ECEB	
C[C@H]1CS(=O)(=O)C[C@@H]1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	3153974	RCYBIJRNTOMYCJ-KWQFWETISA-N	335.359	0.733	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)cc1	58457636	KHHXSJMYWWHPHA-ZDUSSCGKSA-N	340.426	0.898	30	40	ECEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC	5006640	LELFKVYCIQAXNI-XYOKQWHBSA-N	344.323	0.773	30	40	ECEB	
COC(=O)[C@]1([C@H](C)C(=O)c2ccccc2)NC(=S)NC(=O)[C@H]1C#N	6442791	UEIMHSYTMWPFLG-ZYSBLVPFSA-N	345.380	0.561	30	40	ECEB	
CC(C)c1nc2n(n1)C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2	69920644	YKUVREHWQGHXNI-JTQLQIEISA-N	343.391	0.097	30	40	ECEB	
CN(C)CC(=O)N1CCO[C@]2(CCCN(c3cccc(C#N)n3)C2)C1	96074799	LPSQOTBXVMTXRE-SFHVURJKSA-N	343.431	0.713	30	40	ECEB	
C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)[C@H]1CCCO1)C2	248019968	UGCOMHNOHFFIHD-QAPCUYQASA-N	335.448	0.875	30	40	ECEB	
CC1(C)O[C@@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OS(C)(=O)=O)[C@H]2O1	4428800	CLCAOXSGSHWACR-NZFPMDFQSA-N	338.378	0.359	30	40	ECEB	
CN1CCN(C(=O)C2(NC(=O)c3cc(C#N)c[nH]3)CCCC2)CC1	95407091	JETBXCZRDXAVTQ-UHFFFAOYSA-N	329.404	0.703	30	40	ECEB	
C#CCN(C[C@H]1CCCO1)C(=O)NC[C@@H](c1cnn(C)c1)N(C)C	72287731	CPFBEGLLFQTOGK-CVEARBPZSA-N	333.436	0.847	30	40	ECEB	
CCN(/N=C/c1ccc(OC)c(OC)c1)c1cc(=O)n(C)c(=O)[nH]1	18272269	FUDYRPMQANAXLU-LICLKQGHSA-N	332.360	0.951	30	40	ECEB	
CS(=O)(=O)CCN/C(=N/C1CC1)NCCOc1ccccc1	75583513	KLARKJHYTNLKAC-UHFFFAOYSA-N	325.434	0.808	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](N(C)C)C2)cc1	68341274	TZJCTVREYFHZQC-HNNXBMFYSA-N	349.456	0.764	30	40	ECEB	
Cc1cc(C)n(C[C@@H]2CN(CCC(=O)N(CC#N)CC#N)CCO2)n1	69368332	GPXIDGFDZJCFIL-INIZCTEOSA-N	344.419	0.467	30	40	ECEB	
CN(CCN1CCCC1)S(=O)(=O)C[C@@H](C#N)C1CCOCC1	1615552998	ZDWLGOXZUXECGT-OAHLLOKOSA-N	329.466	0.910	30	40	ECEB	
CNS(=O)(=O)c1cc(C(=O)N2CCN(CC#N)CC2)ccc1F	79054128	JTFQAFAFCWZDGJ-UHFFFAOYSA-N	340.380	0.015	30	40	ECEB	
N/C(=N/CCCN1CCN(Cc2ccccc2)CC1)N1CCOCC1	97001279	QTSAWLLVKGUCPJ-UHFFFAOYSA-N	345.491	0.841	30	40	ECEB	
C#CC[C@H](NS(=O)(=O)c1ccc(F)cc1Br)C(N)=O	89261456	VSFGPTVOTNMCMQ-VIFPVBQESA-N	349.181	0.744	30	40	ECEB	
Cc1c(C#N)c(NC(=O)N(C)CC(C)(C)CN2CCOCC2)nn1C	585119472	IPNICOKWELYNST-UHFFFAOYSA-N	348.451	1.422	30	40	ECEB	
CC(=O)NCCC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1	204791259	ZWFXJPQTOCIPME-UHFFFAOYSA-N	333.197	0.846	30	40	ECEB	
CCN1C(=O)[C@H]2[C@H]3O[C@H]([C@@H]4ON=C(c5ccc(C#N)cc5)[C@@H]34)[C@@H]2C1=O	195529315	YRDYEXLCOMUXMQ-OTPSAZKQSA-N	337.335	0.679	30	40	ECEB	
CN1CCCC[C@H]1CN1CCN(S(=O)(=O)N(C)CCC#N)CC1	69657888	YURRLIKRWSJKIJ-HNNXBMFYSA-N	343.497	0.179	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CC3)CC2)cc1	12993436	ODEZPFIRIPHARN-UHFFFAOYSA-N	334.401	0.737	30	40	ECEB	
Cc1nc(S(=O)(=O)N2CC[C@H](Oc3nccnc3C#N)C2)cn1C	225805662	STBFMYVKRNWHHB-NSHDSACASA-N	348.388	0.232	30	40	ECEB	
C=CCNC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1	50077297	OMJLLLUQJNICMN-UHFFFAOYSA-N	349.416	0.765	30	40	ECEB	
N#Cc1ccc(N2C(=O)[C@H]3NN=C(C(=O)c4cnccn4)[C@H]3C2=O)cc1	100671216	BYHZHBASVVATNA-OCCSQVGLSA-N	346.306	0.048	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1Cl	44937139	CDMBCCMCBKVUSZ-UHFFFAOYSA-N	329.809	0.822	30	40	ECEB	
C#CCNC(=O)CNC(=O)N[C@H](C)c1nc(-c2ccc(F)cc2)no1	69618815	CTXWYYSOGFKVJP-SNVBAGLBSA-N	345.334	0.985	30	40	ECEB	
Cc1cc(C)n(C[C@H]2CN(CCC(=O)N(CC#N)CC#N)CCO2)n1	69368337	GPXIDGFDZJCFIL-MRXNPFEDSA-N	344.419	0.467	30	40	ECEB	
C#CCN1CCCC[C@@H]1C(=O)NC[C@@H](C(C)C)N1CCN(C)CC1	75138074	QDWNDXCLVNCKMW-MSOLQXFVSA-N	334.508	0.862	30	40	ECEB	
C[C@H](O)CN1CCC(CN(C)CC(=O)N[C@@](C)(C#N)C2CC2)CC1	69922665	YMNRKCYWSIQGCD-KSSFIOAISA-N	336.480	0.819	30	40	ECEB	
C[C@H]1C(=O)N(CCN(C)C)CN1C(=O)CNc1ccc(C#N)cc1	585089897	FKIBQGDFQDLBGE-ZDUSSCGKSA-N	329.404	0.549	30	40	ECEB	
CCOc1cccc(CNC(=O)Cn2cc(C#N)c(O)nc2=O)c1	585121754	YOPKCRGHJOVCDV-UHFFFAOYSA-N	328.328	0.536	30	40	ECEB	
CO/N=C(\c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	8666166	YHCKWXPMSRPEKF-NBVRZTHBSA-N	347.335	0.690	30	40	ECEB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC#N	4286672	NMWAOVSGNYGBED-KCJUWKMLSA-N	332.765	0.434	30	40	ECEB	
N#Cc1nccnc1N1CC(S(=O)(=O)N2CCc3ccccc32)C1	95999651	CASJCEASPMCZNZ-UHFFFAOYSA-N	341.396	0.929	30	40	ECEB	
CCCCCCCCCCCCNC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	222095919	OBCUVDZSNDPSHI-XSLAGTTESA-N	349.512	0.933	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1	40479829	LCCCAPNBTXXRKC-BETUJISGSA-N	336.413	0.848	30	40	ECEB	
CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)ON1C(=O)CCC1=O	2567658	FJUZFSSVHZMNMG-JTQLQIEISA-N	343.380	0.616	30	40	ECEB	
C[C@H]1CN(CCNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)C[C@H](C)O1	65607107	BLVKNVKREUNWRA-RYUDHWBXSA-N	348.378	0.861	30	40	ECEB	
CN(C)C(=O)N1CCN([C@H]2CCN(c3ccc(C#N)cc3)C2=O)CC1	65608289	RPMQKGCZOHRFNP-INIZCTEOSA-N	341.415	0.963	30	40	ECEB	
N#CC1(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CCCCC1	57384315	ZPJARERYQPKFKX-CQSZACIVSA-N	339.461	0.792	30	40	ECEB	
CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)N[C@@H](C#N)CO	597741259	NHPWXQTXDOWXLL-SWLSCSKDSA-N	332.335	0.355	30	40	ECEB	
CN1C[C@@H](C(=O)N2CCC(Oc3ncccc3C#N)CC2)CC1=O	96119305	REDYIXOOBJVACI-ZDUSSCGKSA-N	328.372	0.801	30	40	ECEB	
CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=O)n(N)c1N	1398007	LUIJQXVDWBCQEL-UHFFFAOYSA-N	328.328	0.868	30	40	ECEB	
N#C[C@H](c1ccccc1)N1CCN(C(=O)CN2CCOCC2)CC1	69847413	GTJYRKSVEBTQIR-QGZVFWFLSA-N	328.416	0.728	30	40	ECEB	
COc1cc([C@@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)ccc1O	4126314	MDNYYRFXZQVXDF-DAXOMENPSA-O	338.343	0.809	30	40	ECEB	
Cc1nc(C)n(C[C@@H]2CCCN2CCC(=O)N(CC#N)CC#N)n1	69521272	UEKLPTNHEMVNQY-HNNXBMFYSA-N	329.408	0.625	30	40	ECEB	
C/N=C(\NCCN1CCN(C(C)=O)CC1)NCc1ccc(OC)cc1	73320845	UYJVAONCHYHYHW-UHFFFAOYSA-N	347.463	0.524	30	40	ECEB	
CCS(=O)(=O)NCCCNS(=O)(=O)c1ccc(C#N)cc1	51162510	UPAUHERIGJNEBK-UHFFFAOYSA-N	331.419	0.166	30	40	ECEB	
C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCC)CC1	5147880	AQWSDKBHLMNVBD-UHFFFAOYSA-N	332.408	0.141	30	40	ECEB	
C=CCN(C)S(=O)(=O)c1ccc(NCC(=O)NC(N)=O)cc1	55863883	FNACFTYOUVGUKY-UHFFFAOYSA-N	326.378	0.100	30	40	ECEB	
CCn1c(=O)[nH]c2cc(C(=O)N3CCO[C@@H](C#N)C3)ccc2c1=O	65585015	LTVMIICHSUFMMY-NSHDSACASA-N	328.328	0.074	30	40	ECEB	
C[C@H](CNC(=O)C(=O)Nc1cccc(C#N)c1)CN1CCN(C)CC1	69921444	UTDINKAWMZJHHH-CQSZACIVSA-N	343.431	0.496	30	40	ECEB	
C#CCN1CCN(C(=O)CN(C)[C@@H](C(N)=O)c2cccc(F)c2)CC1	97212874	CXYDWYNKGPCUFC-QGZVFWFLSA-N	346.406	0.061	30	40	ECEB	
CCOC(=O)/C(CCCC(=O)O)=N\Nc1n[nH]c(C(F)(F)F)n1	584906196	LIQGAAFPQFPBGX-SOFYXZRVSA-N	337.258	1.409	30	40	ECEB	
COC(=O)[C@]1([C@@H]2CCCCCCC2=O)NC(=S)NC(=O)[C@@H]1C#N	6385103	FZNROJQLSKMTSQ-HFBDOXOYSA-N	337.401	0.582	30	40	ECEB	
C/N=C(/NCc1ccco1)N1CCN(CC(=O)N2CCCCC2)CC1	95397754	RVMXXUWEZODIMW-UHFFFAOYSA-N	347.463	0.985	30	40	ECEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OCC#N)cc1)NC(=O)N2	32075061	BOOVHZIGBVTUDT-LBPRGKRZSA-N	341.327	0.211	30	40	ECEB	
C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)[C@@H]1CCCO1)C2	96229638	UGCOMHNOHFFIHD-YJBOKZPZSA-N	335.448	0.875	30	40	ECEB	
CN(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1cccc(F)c1	28749821	BRMCFWZAVJTIMS-AWEZNQCLSA-N	345.378	0.810	30	40	ECEB	
COC(=O)[C@@]1(CC(=O)Cc2ccccc2)NC(=S)NC(=O)[C@H]1C#N	6384897	YGCLBJUSEDPSFQ-WBMJQRKESA-N	345.380	0.244	30	40	ECEB	
Cn1cc(C#N)c(=O)n(C[C@H](O)COCc2ccccc2Cl)c1=O	32825966	ORTDFNGNUQHEFH-ZDUSSCGKSA-N	349.774	0.650	30	40	ECEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1nnc2n1CCC2	48230878	QFJBTPXJRIHZDP-UHFFFAOYSA-N	340.387	0.650	30	40	ECEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1	3516180	LYVWJLLIGBMEHI-UHFFFAOYSA-N	329.312	0.845	30	40	ECEB	
CN1N=C(/C(O)=N/S(=O)(=O)N(C)Cc2ccccc2)CCC1=O	48677617	FTUDCGMDJQVSJA-UHFFFAOYSA-N	338.389	0.928	30	40	ECEB	
CCCCOC(=O)c1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1	408720484	RDHSREPKKFQHGS-UHFFFAOYSA-N	348.384	0.942	30	40	ECEB	
N#Cc1ccc(CS(=O)(=O)N[C@@H]2CCC[C@@H]2N2CC[C@H](O)C2)cc1	591634284	TWBDDLBLFTVPIJ-BBWFWOEESA-N	349.456	0.965	30	40	ECEB	
C=CCn1c(=O)c2c(nc(NN)n2Cc2ccccc2)n(C)c1=O	4370928	IZLKCQMNOZXDHW-UHFFFAOYSA-N	326.360	0.417	30	40	ECEB	
C=CCSc1ncnc2c1c(C#N)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4972463	URJJUDXRAIGFMN-AYIJCJCZSA-N	348.384	0.193	30	40	ECEB	
COc1ccc(OC)c(C2[C@H](C#N)[C@H](C=O)N[C@H](C=O)[C@@H]2C#N)c1	104147284	LPXRZNANTQCDGW-ZZODZRLESA-N	327.340	0.805	30	40	ECEB	
N#Cc1cccnc1NC[C@H]1CCN(CC(=O)N2CCOCC2)C1	65496889	CPWJHEYAWMCSGG-CQSZACIVSA-N	329.404	0.546	30	40	ECEB	
CNC(=O)[C@H](C#N)C(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)C1	100700560	YPUJCYROSSYHKV-TZMCWYRMSA-N	329.356	0.499	30	40	ECEB	
N#CCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)COc1ccccc1	75145625	YCNPIUNKXOKYIW-HIFRSBDPSA-N	332.356	0.874	30	40	ECEB	
N=C(N/N=C1\C(=O)Nc2ccccc21)N/N=C1\C(=O)Nc2ccccc21	67350901	KCTNPBDGTKNZGI-UHFFFAOYSA-N	347.338	0.813	30	40	ECEB	
CCOCCC/N=C(/NCCOC)NCc1cccc(C(N)=O)c1	78751802	LRYRKMLAVCTHEH-UHFFFAOYSA-N	336.436	0.894	30	40	ECEB	
CCN1C(=O)[C@@H]2[C@@H]3O[C@@H]([C@@H]4C(c5ccc(C#N)cc5)=NO[C@@H]34)[C@@H]2C1=O	195529314	YRDYEXLCOMUXMQ-XFCPKUOGSA-N	337.335	0.679	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CN2CCN(Cc3ccccc3)CC2)C1=O	22798925	GKKHJHHAPZJOJZ-UHFFFAOYSA-N	342.399	0.739	30	40	ECEB	
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCOC	20503942	CRODZUGTPNTMPC-HRCADAONSA-N	338.521	0.372	30	40	ECEB	biogenic,in-vitro
CCn1cc(C#N)c(=O)n(CCn2c(=O)oc3ccccc32)c1=O	44908218	COFUIYVCSNHQBM-UHFFFAOYSA-N	326.312	0.510	30	40	ECEB	
COc1cc(NC(=O)C[n+]2cccc(C(N)=O)c2)cc(OC)c1OC	13135253	IBNOPTCWZGIMQH-UHFFFAOYSA-O	346.363	0.738	30	40	ECEB	
CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1ccc(N(C)C)cc1	4687723	IFJQRQTUGKGSIH-YBFXNURJSA-N	348.403	0.973	30	40	ECEB	
CC(C)[C@@H](C#N)NC(=O)CNC(=O)c1c[nH]c2ccccc2c1=O	69652741	ICFJBVNJAXPAPC-CQSZACIVSA-N	326.356	0.922	30	40	ECEB	
C/C(=N\N=C\c1ccc(O)cc1O)c1nnn(-c2nonc2N)c1C	8442585	IMBPHUZPTADYRP-KGMKFKQSSA-N	342.319	0.795	30	40	ECEB	
C[C@]1(c2ccco2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O	14139057	KTYZJCGTMWAOCY-OAHLLOKOSA-N	330.344	0.999	30	40	ECEB	
CCCCCCCNC(=O)OC[C@@H]1O[C@@H](OC)[C@@H](O)[C@H](O)[C@H]1O	254505207	XPIVOYOQXKNYHA-PDWCTOEPSA-N	335.397	0.137	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(C)=O)C1=O	5806648	ZDKNWYALRVDPND-UHFFFAOYSA-N	329.312	0.805	30	40	ECEB	
C=CC[C@@H](CO)CNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1	95986124	SCTOYKDOVIHRHM-QWHCGFSZSA-N	326.418	0.654	30	40	ECEB	
C#CCOC(=O)c1cc(N)ccc1N1CCN(S(C)(=O)=O)CC1	226280459	NWWNHDCKRZLWFL-UHFFFAOYSA-N	337.401	0.140	30	40	ECEB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)NCc2ccc(C#N)cc2)C1	46046311	HGKGWFPRKJFHPG-AWEZNQCLSA-N	336.417	0.781	30	40	ECEB	
Cc1nnc(N2CCN(c3ncnc4c3cnn4C)CC2)c(C#N)c1C	29520745	KDLXADSHHGPHDV-UHFFFAOYSA-N	349.402	0.968	30	40	ECEB	
CCOC(=O)/C(=C/n1c(=O)[nH]c(=O)[nH]c1=S)C(=O)c1ccccc1	8665182	BTTAICHOPUAUGD-CSKARUKUSA-N	347.352	0.881	30	40	ECEB	
C=CCOc1ccc(C(=O)NCCN2C(=O)CNC2=O)cc1OC	69772654	GTHBYTACNSWUGD-UHFFFAOYSA-N	333.344	0.542	30	40	ECEB	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@H]3C)[C@H](O)[C@H]21	1775953468	OGHYZHNTIINXEO-JOHFPDJQSA-N	348.395	0.646	30	40	ECEB	
CC(=O)N1CCN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC1	40543526	WXMZOHLGFJQUOY-UHFFFAOYSA-N	349.412	0.164	30	40	ECEB	
CS(=O)(=O)N1CCC[C@@H](C(=O)[C@@H](C#N)C(=O)NC2CCCC2)C1	100828094	UCFSPIVXBHVQHB-DGCLKSJQSA-N	341.433	0.426	30	40	ECEB	
CCOC(=O)[C@H]1[C@]2(C(C)=O)C=Nc3c(C#N)cnn3[C@]12C(=O)OCC	5464517	NRNXBRHPBUYTMC-XZJROXQQSA-N	344.327	0.497	30	40	ECEB	
CN(Cc1cccs1)C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2	32884565	SMKPGLMEBBGZCZ-UHFFFAOYSA-N	344.396	0.548	30	40	ECEB	
CN(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(F)cc1	52486079	JQPHAZACQGQHRK-CQSZACIVSA-N	345.378	0.810	30	40	ECEB	
N#C[C@H](C(=O)c1ccc(Cl)s1)C(=O)N1CCS(=O)(=O)CC1	102758135	CQBLXEITUQNFMV-MRVPVSSYSA-N	346.817	0.981	30	40	ECEB	
C#CCNC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	12602773	FOQNLNXHFXGWKP-UHFFFAOYSA-N	337.401	0.344	30	40	ECEB	
C=CCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12	96187043	OGIUMVJJLHOJBE-DYEKYZERSA-N	327.406	0.543	30	40	ECEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COC)nn1	8298136	DVQVZYWYBPPQQF-IMJJTQAJSA-N	333.436	0.779	30	40	ECEB	biogenic,in-vitro
N#C/C(=N/Nc1ccc(Cl)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1	26688121	AMUYSLZQUVLDPR-YXQUIRMVSA-N	340.792	0.935	30	40	ECEB	
C=CCNC(=O)[C@H](C)N1C[C@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1	78896317	RUGSNVCDMIQJJG-ZOBUZTSGSA-N	336.480	0.552	30	40	ECEB	
CC/N=C1\NN[C@@](O)(Cn2c(C)cc(COC)c(C#N)c2=O)S1	96265826	DBRSQYBZSCATCF-CQSZACIVSA-N	337.405	0.038	30	40	ECEB	
C=CCN1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	4295282	VXOBHIRWZAYFQY-LYORMUPZSA-N	346.430	0.524	30	40	ECEB	
Cc1nn(CC2=NS(=O)(=O)c3ccccc3N2)c(=O)c(C#N)c1C	58294667	SYWJILCSYKAVLR-UHFFFAOYSA-N	343.368	0.945	30	40	ECEB	
N#Cc1cccnc1NC[C@H]1CCN(CCC(=O)N2CCOCC2)C1	65474165	WNFGTZIXIXARIP-OAHLLOKOSA-N	343.431	0.936	30	40	ECEB	
C#CCNC(=O)CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O	8502075	SKBXSPXEQYTDKI-GOSISDBHSA-N	325.368	0.910	30	40	ECEB	
N#CCN1CCC(CNC(=O)c2nc3ccccc3c(=O)[nH]2)CC1	79108948	LWEVUJXNGQZRIP-UHFFFAOYSA-N	325.372	0.888	30	40	ECEB	
CCNC(=O)C[C@H]1S/C(=N\N=C\c2ccc([N+](=O)[O-])o2)NC1=O	16681656	IZSXPIKHIFJTON-RWNYKPJXSA-N	339.333	0.636	30	40	ECEB	
Cn1cnc2c1c(=O)n(CCCOc1ccccc1C#N)c(=O)n2C	6657501	KSWAIFWGAIYAJL-UHFFFAOYSA-N	339.355	0.774	30	40	ECEB	
Cc1nnc2ccc(N3C[C@H]4CN(c5nccnc5C#N)C[C@@H]4C3)nn12	1888879313	MIJYKMHUBCAUQV-STQMWFEESA-N	347.386	0.667	30	40	ECEB	
N#Cc1ccc(OC[C@@H](O)CN2CCO[C@H](Cn3cccn3)C2)cc1	69461854	QRBNSTZXSBPKAA-WMZOPIPTSA-N	342.399	0.895	30	40	ECEB	
CNS(=O)(=O)c1ccc(CCC(=O)/N=C2/NCCS2)cc1	57984793	BYGBVKPGVDMIKT-UHFFFAOYSA-N	327.431	0.746	30	40	ECEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC[C@@H]2CCCO2)cc1	3352502	YQXQKCVPETWUSP-AWEZNQCLSA-N	345.355	0.991	30	40	ECEB	
Cc1ccccc1CN1CCN(C(=O)CN(CC#N)CC#N)CC1	69974266	MXVKVMBFADOAKF-UHFFFAOYSA-N	325.416	0.988	30	40	ECEB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12	409279800	ILGYHNCOWKMVSC-ZXFNITATSA-N	338.319	0.934	30	40	ECEB	
N#Cc1ccc(NCC(=O)N2CC[C@@H](c3cc(O)nc(N)n3)C2)cc1	585129125	YOFSFEBCABDWQV-GFCCVEGCSA-N	338.371	1.064	30	40	ECEB	
Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O	1888854133	YBDIBOWUAKAGQE-UHFFFAOYSA-N	325.376	0.962	30	40	ECEB	
N#Cc1ccccc1OCCN1CCC[C@H](CNS(N)(=O)=O)C1	69847273	VSUCBJUBHUCMJL-CYBMUJFWSA-N	338.433	0.442	30	40	ECEB	
Cc1noc(CNC(=O)N2CCN(c3ncccc3C#N)CC2)n1	66206006	WWTJYINWKZYKTM-UHFFFAOYSA-N	327.348	0.677	30	40	ECEB	
COCCCNC(=O)[C@H](C)N1CCN(c2nccnc2C#N)CC1	78440745	HYBRVSFLYGUOCG-ZDUSSCGKSA-N	332.408	0.011	30	40	ECEB	
C#CCN1CCC(C(=O)N(C2CC2)[C@H](C)CS(C)(=O)=O)CC1	79094192	DMGJHNOVOAHCQO-CYBMUJFWSA-N	326.462	0.756	30	40	ECEB	
C#Cc1cccc(NC(=O)N(C)C[C@H](O)CN2CCN(C)CC2)c1	96424069	MKLKAFMFUHRSJM-KRWDZBQOSA-N	330.432	0.740	30	40	ECEB	
C[C@@H]1CN(C(=O)CN2CC[C@H](CNc3ccc(C#N)cn3)C2)CCO1	65476418	HRPMWRAJNRUGRL-GDBMZVCRSA-N	343.431	0.934	30	40	ECEB	
CN(C)S(=O)(=O)N(CC#N)CC(=O)N1CCC(c2ccccc2)=N1	330484174	XQQPMZRCLABOMD-UHFFFAOYSA-N	349.416	0.255	30	40	ECEB	
COc1cc(C(C)=O)ccc1Oc1c(C#N)c(=O)n(C)c(=O)n1C	14212855	KRQXQWBDARGMAT-UHFFFAOYSA-N	329.312	0.959	30	40	ECEB	
COC(=O)[C@@]1(CC(=O)c2cccs2)N=C(S)NC(=O)[C@@H]1C#N	6384944	CTBHQMWMDXUTGT-CPFSXVBKSA-N	337.382	0.788	30	40	ECEB	
N#Cc1nccnc1N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1	58343663	GNQVIYFOLRRXTO-UHFFFAOYSA-N	347.382	0.907	30	40	ECEB	
Cc1nc(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)no1	69974854	LQGQILIMPBONQH-UHFFFAOYSA-N	347.400	0.756	30	40	ECEB	
CCOC(=O)CN1C(=O)C2(c3ccccc31)C(C#N)(C#N)C2(C#N)C#N	4776666	QGTUNQSCIDXYCO-UHFFFAOYSA-N	345.318	0.915	30	40	ECEB	
O=C(NCC#Cc1ccccc1)C1=CN2CCS(=O)(=O)N=C2C=C1	32899029	VEAMTMUBLAXQEC-UHFFFAOYSA-N	341.392	0.652	30	40	ECEB	
COc1ccccc1OCC#CCNC(=O)CN(C)S(C)(=O)=O	90610406	HICXUIPKZIRRAG-UHFFFAOYSA-N	340.401	0.085	30	40	ECEB	
C[C@@]1(C#N)CCN(C(=O)C(=O)Nc2cnn(-c3ncccn3)c2)C1	595206960	CIYOXRFBEOQTJG-HNNXBMFYSA-N	325.332	0.363	30	40	ECEB	
CS(=O)(=O)N1CCC[C@H](C(=O)[C@@H](C#N)C(=O)NC2CCCC2)C1	100828089	UCFSPIVXBHVQHB-WCQYABFASA-N	341.433	0.426	30	40	ECEB	
C/N=C(/NCCC(=O)NCCOC)N(C)Cc1ccc(OC)cc1	73733788	RCBHXIOXHGRSBS-UHFFFAOYSA-N	336.436	0.855	30	40	ECEB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccc(C#N)cc1	9218670	IWERQCUBFJEYOK-AWEZNQCLSA-N	349.412	0.324	30	40	ECEB	
COC[C@H](C)N/C(N)=N/C[C@@H](C(=O)N1CCOCC1)c1ccccc1	72272578	QNMSGHRZPBPHRT-GOEBONIOSA-N	348.447	0.568	30	40	ECEB	
N#Cc1c[nH]c(C(=O)N2CCN(CCNC(=O)C3CCCC3)CC2)c1	95406918	ULWGWNYLBZQWBD-UHFFFAOYSA-N	343.431	0.951	30	40	ECEB	
C[C@H](CCNC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N)N(C)C	595126025	RXSORNVUVHWQNQ-LLVKDONJSA-N	334.424	0.905	30	40	ECEB	
CNC(=O)C1CCN(CC(=O)N(CCC#N)Cc2ccco2)CC1	40479407	NQCBHVDQEPBAFH-UHFFFAOYSA-N	332.404	0.980	30	40	ECEB	
CCOC(=O)[C@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C	34382969	AAQOBEFZZVDXLL-NXEZZACHSA-N	337.394	0.904	30	40	ECEB	
C=C(C)CN1CCN(C(=S)NCCCN2CCOCC2)CC1	13692079	IGDNAAUEHDQVFY-UHFFFAOYSA-N	326.510	0.777	30	40	ECEB	
N#Cc1cccnc1N1CCCN(CC(=O)N2CCNC2=O)CC1	65488006	JVFPKFJFWDHNOR-UHFFFAOYSA-N	328.376	0.017	30	40	ECEB	
CCOC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C	34382968	AAQOBEFZZVDXLL-ZJUUUORDSA-N	337.394	0.904	30	40	ECEB	
CC(C)Cn1cc(N=C(O)N(CCO)[C@H]2CCS(=O)(=O)C2)cn1	330885272	QMRJUEUEDWDPMD-ZDUSSCGKSA-N	344.437	0.566	30	40	ECEB	
CCN(CCC#N)C(=O)CN1C[C@@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1	107058109	MEWXNCJWENCFFB-WBVHZDCISA-N	349.479	0.233	30	40	ECEB	
N#CCc1cccc(C(=O)N2CCCC[C@H]2CNS(N)(=O)=O)c1	521609943	QQALAGRAUHJAEB-AWEZNQCLSA-N	336.417	0.540	30	40	ECEB	
C[C@@H]1C(=O)N(CCN(C)C)CN1C(=O)CNc1ccc(C#N)cc1	585089896	FKIBQGDFQDLBGE-CYBMUJFWSA-N	329.404	0.549	30	40	ECEB	
COC(=O)C1=C(C(C)=O)[C@@H](c2cccc(OC)c2)Nc2nnnn21	1407214	ZRQTYXGNWBUNJK-GFCCVEGCSA-N	329.316	0.822	30	40	ECEB	
C#CCNC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	14158743	AJMCJQYBBRMTKF-UHFFFAOYSA-N	343.355	0.614	30	40	ECEB	
N#Cc1cc(C(=O)NC2(C(N)=O)CCOCC2)cnc1C(F)(F)F	585085715	BXESCVFIDDSHBU-UHFFFAOYSA-N	342.277	0.736	30	40	ECEB	
CCOC(=O)CO/N=C(/C(=O)NCc1ncc(C)cn1)c1cc[nH]n1	585087945	CQEPUXPEYGGKSN-KGENOOAVSA-N	346.347	0.108	30	40	ECEB	
CN1CCCC/C1=N\CCCn1cnc2c1c(=O)n(C)c(=O)n2C	2867376	YVSKWVPVDWXZLI-SFQUDFHCSA-N	332.408	0.338	30	40	ECEB	biogenic
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)CN(C)c1ncccn1	23173743	DPRYYWXGPNQMNS-LRDDRELGSA-N	333.392	0.899	30	40	ECEB	
C#CCN(C[C@@H]1CCCO1)C(=O)NC[C@@H](c1cnn(C)c1)N(C)C	72287729	CPFBEGLLFQTOGK-HOTGVXAUSA-N	333.436	0.847	30	40	ECEB	
COc1ccc(C(=O)C[C@@]2(C#N)C(N)=C(C(N)=O)CC2(C#N)C#N)cc1	100245058	BDSCPMYYPYGWNI-GOSISDBHSA-N	349.350	0.913	30	40	ECEB	
C/N=C(\O)NC(=O)CN1CCN(c2oc(C3CC3)nc2C#N)CC1	29243205	CSKIDJAAQMVYES-UHFFFAOYSA-N	332.364	0.206	30	40	ECEB	
C#CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	18837843	XYAJDKDQFZWBKT-UHFFFAOYSA-N	342.804	0.724	30	40	ECEB	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cccc(C)c2)CC1	71914096	XGWPOOVOCJZGMI-UHFFFAOYSA-N	349.456	0.441	30	40	ECEB	
CN(C)C(=O)CO[C@@H]1C[C@H]2CN(Cc3cccc(C#N)c3)CCN2C1	96038539	DBRCZTGHKMXHNS-ZWKOTPCHSA-N	342.443	0.922	30	40	ECEB	
CN1N=C(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)CCC1=O	26019663	DHKXKIFQRMOACB-UHFFFAOYSA-N	343.362	0.954	30	40	ECEB	
C[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)CCN1Cc1nccn1C	69455131	WHQMDJRAJUCHHP-KDOFPFPSSA-N	344.463	0.735	30	40	ECEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCNC(=O)CC1	71839575	FKXXFMGNCVCWCW-UHFFFAOYSA-N	340.387	0.499	30	40	ECEB	
Cc1nsc(N2CCN(C(=O)[C@H](C)N3CCOCC3)CC2)c1C#N	571579066	AJTCSOBIXXTSLP-ZDUSSCGKSA-N	349.460	0.693	30	40	ECEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCCS(N)(=O)=O	52357194	MRXSQTHKOQSXAO-VIFPVBQESA-N	349.372	0.110	30	40	ECEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1	4804820	RMWKMMUSFZVFMX-DGAVXFQQSA-N	344.385	0.938	30	40	ECEB	
N#Cc1nn(-c2cccc(Cl)c2)nc1N1CCN(CCO)CC1	256047548	NBDNYWBWXMOVBY-UHFFFAOYSA-N	332.795	0.907	30	40	ECEB	
CC/N=C(/NCC)NCCC(=O)N1CCN(c2ccccn2)CC1	195529793	VNWWBFPTHYDLBX-UHFFFAOYSA-N	332.452	0.695	30	40	ECEB	
CCOC(=O)/C(C#N)=c1/[nH]s/c(=C(/C#N)C(=O)OCC)[nH]s1	6463292	PRCZBIHSLKHLBF-XOHWUJONSA-N	340.386	0.065	30	40	ECEB	
CCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	8755458	JXLKQDFJNOXCNT-QMHWVQJVSA-N	333.425	0.307	30	40	ECEB	
C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCCC2)C1=O	58185603	JTRNRZKKZYYBBT-KRWDZBQOSA-N	326.356	0.948	30	40	ECEB	
CCc1nc([C@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)no1	72279276	JCFPWOXEEBHQSH-SNVBAGLBSA-N	330.348	0.243	30	40	ECEB	
O=[N+]([O-])c1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1	20786211	ONACRTAJODLGML-LFIBNONCSA-N	337.405	0.725	30	40	ECEB	
Cc1c(C(=O)N(C)C2CCN(c3nccnc3C#N)CC2)nnn1C	1058045951	HJDHCBUNXZZSJG-UHFFFAOYSA-N	340.391	0.526	30	40	ECEB	
Cn1c(NCCN2CCc3ccccc3C2)c(C#N)c(=O)n(C)c1=O	45026616	OEPKHDNGSMVVPJ-UHFFFAOYSA-N	339.399	0.426	30	40	ECEB	
CN1CCN(CC#N)C(=O)C12CCN(C(=O)C1(C#N)CCCC1)CC2	1565549873	HNHPCLSAGLNDKH-UHFFFAOYSA-N	343.431	0.729	30	40	ECEB	
COC(=O)[C@@]1([C@@H](C)C(=O)c2ccccc2)NC(=S)NC(=O)[C@H]1C#N	6425744	UEIMHSYTMWPFLG-ZXLZKYRFSA-N	345.380	0.561	30	40	ECEB	
CN1/C(=N/C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	9419207	JHSVQHYZRDAYIE-LFPJIICWSA-N	340.426	0.792	30	40	ECEB	
C=CCCS(=O)(=O)N1CCN(S(=O)(=O)CCC=C)[C@@H](C)C1	121035628	PACQOIJNDNUQCH-ZDUSSCGKSA-N	336.479	0.804	30	40	ECEB	
CN1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)[C@@H](c3ccncc3)[C@@H]2C1	20477642	JEDHLGDJLUDLAM-HIFRSBDPSA-N	335.367	0.998	30	40	ECEB	
COC(=O)[C@@]1(CC(=O)Cc2ccccc2)NC(=S)NC(=O)[C@@H]1C#N	6384927	YGCLBJUSEDPSFQ-LRDDRELGSA-N	345.380	0.244	30	40	ECEB	
Cc1ncc(CO)c(/C=N/Nc2ccc(S(N)(=O)=O)cc2)c1O	33040394	MJRMVUYSTFUZBC-REZTVBANSA-N	336.373	0.681	30	40	ECEB	
C#CCN1CCCC[C@@H]1C(=O)NC[C@H](C(C)C)N1CCN(C)CC1	75138071	QDWNDXCLVNCKMW-QZTJIDSGSA-N	334.508	0.862	30	40	ECEB	
C=CCN1C(=O)c2ccc(C(=O)N[C@H](C(=O)O)[C@H](C)O)cc2C1=O	12915930	DIKUMKJJSJKIMK-UFBFGSQYSA-N	332.312	0.032	30	40	ECEB	
C[C@@H](CNC(=O)C(=O)Nc1cccc(C#N)c1)CN1CCN(C)CC1	69921440	UTDINKAWMZJHHH-AWEZNQCLSA-N	343.431	0.496	30	40	ECEB	
Cc1cc(C)n(C[C@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)n1	69919259	GPHLETGKPDNFSM-CYBMUJFWSA-N	342.403	0.438	30	40	ECEB	
C=CCN(Cc1cccs1)C(=O)Cn1c(=O)c(C#N)cn(C)c1=O	8705984	IUSHJABJKQTRPQ-UHFFFAOYSA-N	344.396	0.695	30	40	ECEB	
CCN1CCC[C@H]1C/N=C(\NCCOC)NCCS(=O)(=O)CC	84789126	AOCGPMMSGQAWAL-AWEZNQCLSA-N	348.513	0.087	30	40	ECEB	
N#Cc1ccc(NC[C@H]2CCN(CC(=O)N3CCNC3=O)C2)nc1	97200634	JKKJJIMROPGGAB-CYBMUJFWSA-N	328.376	0.239	30	40	ECEB	
N#Cc1ccnc(N2C[C@H]3CN(c4ccc5nncn5n4)C[C@@H]3C2)n1	1888900877	DKTVAOUWCJKOBT-VXGBXAGGSA-N	333.359	0.359	30	40	ECEB	
C=CCNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1	32999831	ANLWRZPUPYQVNY-UHFFFAOYSA-N	330.431	0.614	30	40	ECEB	
C=CCOC[C@H]1CN(S(=O)(=O)N(C)C)Cc2nnn(CC)c21	2055750634	LGWWSWQZIBRGQV-LLVKDONJSA-N	329.426	0.206	30	40	ECEB	
N#CCOC(=O)c1sccc1S(=O)(=O)N1CCC(CO)CC1	57993098	SRYWBMGSSUTGMQ-UHFFFAOYSA-N	344.414	0.821	30	40	ECEB	
CCc1c(C)sc(NC(=O)Cn2ccc(=O)n(C)c2=O)c1C#N	68677793	DNZOOJLTLMNNBU-UHFFFAOYSA-N	332.385	0.990	30	40	ECEB	
COc1ccc(/C(=N\N)[C@@H]2C(C#N)(C#N)[C@]2(C#N)C(N)=O)cc1OC	35323490	OUFVGLXJRPNSCO-HRXBWXGFSA-N	338.327	0.025	30	40	ECEB	
CN(C/C(O)=N/S(=O)(=O)c1cnn(C)c1)C(=O)OC(C)(C)C	78665035	BBBJOXRJCLMLRN-UHFFFAOYSA-N	332.382	0.932	30	40	ECEB	
C=CCC(=O)N1CCc2c(nnn2C)[C@@H]1COCCN1CCCC1	96045318	RNTMECQUQZMMLC-HNNXBMFYSA-N	333.436	0.929	30	40	ECEB	
N#Cc1cn(CCNC(=O)C2(C(F)F)CCCC2)c(=O)nc1O	585127811	JXAKCVLOXVTERR-UHFFFAOYSA-N	326.303	0.762	30	40	ECEB	
Cn1c(NCc2ccc(-n3cncn3)cc2)c(C#N)c(=O)n(C)c1=O	40555531	YIQKZODRFYNOPV-UHFFFAOYSA-N	337.343	0.148	30	40	ECEB	
N#Cc1ccc(NCC(=O)N2CCCC[C@H]2CS(N)(=O)=O)cc1	584908139	NAGBFFADIBENJJ-AWEZNQCLSA-N	336.417	0.640	30	40	ECEB	
CCCCCCCNC(=O)OC[C@@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@H]1O	100798209	XPIVOYOQXKNYHA-HTVCTNPSSA-N	335.397	0.137	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(Cc2noc(-c3ccoc3)n2)c1=O	69619420	COATTYIFWDKIKP-UHFFFAOYSA-N	325.284	0.908	30	40	ECEB	
Cc1nc(C)n(C[C@H]2CCCN(CCC(=O)N(CC#N)CC#N)C2)n1	69847595	GBMAQGPYOFCREM-INIZCTEOSA-N	343.435	0.873	30	40	ECEB	
N#Cc1nccnc1N1CCO[C@@H](C(=O)N2CCC(F)(F)CC2)C1	2087127709	IHJFEEMLZSTREE-GFCCVEGCSA-N	337.330	0.811	30	40	ECEB	
CC(C)[C@H](C(=O)ON1C(=O)CCC1=O)N1C(=O)c2ccccc2C1=O	114931	YHZGLLXSABPGMO-CQSZACIVSA-N	344.323	0.914	30	40	ECEB	
CO[C@H]1O[C@@H]2CO[C@H]([C@@H]1OS(=O)(=O)c1ccc(C)cc1)[C@@H]2O	4896972	SNGVHYGCQOEARP-DGTMBMJNSA-N	330.358	0.200	30	40	ECEB	
CN(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1	12808069	NLXBTJOQCCPMTR-CQSZACIVSA-N	327.388	0.670	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccc(N(C)C)cc2)c1=O	12549634	MMWKIOGSCXZEGA-UHFFFAOYSA-N	341.371	0.606	30	40	ECEB	
CN(CCC#N)C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O	3282211	RWHPUTHATLBZDX-UHFFFAOYSA-N	329.312	0.198	30	40	ECEB	
CN1CCN(CC#N)C(=O)C12CCN(C(=O)C1CC(F)(F)C1)CC2	1565544546	KQYUPMJAJFCYSZ-UHFFFAOYSA-N	340.374	0.690	30	40	ECEB	
C/C(=C\C(=O)c1c(O)c2ccccc2n(C)c1=O)N[C@@H](O)[C@@H](C)O	101153897	ORKLWASKKDKZBA-PUWMLJMFSA-N	332.356	0.619	30	40	ECEB	
C=CCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2F)C1=O	58226106	DNWPETPSAVSNIH-INIZCTEOSA-N	348.334	0.605	30	40	ECEB	
CC1(C)Cc2c(sc(NC(=O)C(=O)NCCCN)c2C#N)CO1	6759129	UMPYRNGNGRFPTH-UHFFFAOYSA-N	336.417	0.875	30	40	ECEB	
N#Cc1nc2c(nc1C#N)-c1ccccc1/C2=N/NC(=N)N[N+](=O)[O-]	104155405	JEKJCFFEUVJLLZ-NDENLUEZSA-N	333.271	0.258	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)CCc2cccnc2)CC1	79049221	WKLKFZDAJJNSTQ-UHFFFAOYSA-N	328.416	0.298	30	40	ECEB	
Nc1nnnn1/N=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1	16429486	DHDVZYXPRMMYSS-VIZOYTHASA-N	333.333	0.045	30	40	ECEB	
CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1N[C@H](C)C(=O)N(C)CCC#N	107142270	WCOQVVVLBPADHA-MCIONIFRSA-N	344.481	0.397	30	40	ECEB	
C#CCNC(=O)CNC(=O)N[C@@H](C)c1nc(-c2ccc(F)cc2)no1	69618812	CTXWYYSOGFKVJP-JTQLQIEISA-N	345.334	0.985	30	40	ECEB	
COCCOCCS(=O)(=O)N(CCC#N)Cc1ccccn1	83911749	RDWYIWXGCHBAQV-UHFFFAOYSA-N	327.406	0.790	30	40	ECEB	
C=CCN1CCO[C@H]2CN(C(=O)c3cccc(=O)n3C)CC[C@H]2C1	1565553309	SVHJYJYQYRJNNA-HOCLYGCPSA-N	331.416	0.734	30	40	ECEB	
CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1O[C@H]2[C@H]2C(c3ccc(C#N)cc3)=NO[C@H]12	103421258	YRDYEXLCOMUXMQ-FBIFIEPWSA-N	337.335	0.679	30	40	ECEB	
CC(=O)NC1=C(N[C@H]2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O	23653784	ZPKLGZLJWFSQNN-JTQLQIEISA-N	348.380	0.190	30	40	ECEB	
CC(=O)N1CCCN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)CC1	44890425	YOKGSJUUOTYCBO-UHFFFAOYSA-N	344.415	0.877	30	40	ECEB	
CC(C)NC(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	3371161	QMXRIJMCIJSQAH-UHFFFAOYSA-N	346.343	0.930	30	40	ECEB	
CN(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)Cc1ccccc1	12899796	GFAGBKSGSKLBLN-AWEZNQCLSA-N	341.415	0.540	30	40	ECEB	
CCS(=O)(=O)NCCN/C(=N\C1CC1)NCCN1CCCCC1	78814093	XTDAAOONMDGZKP-UHFFFAOYSA-N	345.513	0.109	30	40	ECEB	
C/N=C(/NCCNS(C)(=O)=O)N(C)Cc1cc2ccccc2o1	97212815	FFERZSPFOJKMJO-UHFFFAOYSA-N	338.433	0.989	30	40	ECEB	
C#CCCCC(=O)N1CCN(c2ccccc2S(N)(=O)=O)CC1	585079424	QWUAZPGLVATNNY-UHFFFAOYSA-N	335.429	0.786	30	40	ECEB	
COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc4c(c3)OCO4)[C@@]12C#N	19874864	PNKPXOCANVHXSM-BPLDGKMQSA-N	326.312	0.850	30	40	ECEB	
CCCCNC(=O)NC(=O)Cn1cc(C(=O)OC)cc(C#N)c1=O	40490163	VVGXHVIQBNBQOG-UHFFFAOYSA-N	334.332	0.132	30	40	ECEB	
COc1cc(C#N)ccc1OCC(=O)N1CCN(C[C@H](C)O)CC1	71871104	ISLYYWXDPLNNED-ZDUSSCGKSA-N	333.388	0.471	30	40	ECEB	
N#Cc1ccnc(N2CCN(S(=O)(=O)c3ccccc3)CC2)n1	296189095	BIWTVIUIYFPXOO-UHFFFAOYSA-N	329.385	0.859	30	40	ECEB	
C=CCO[C@@H](C)C(=O)NCCNS(=O)(=O)c1ccc(C)cc1	58045137	XYDMDOJCYHJOCQ-ZDUSSCGKSA-N	326.418	0.981	30	40	ECEB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)NC(C)(C)C#N	9302571	LGJPWTJVUMVQCW-NSHDSACASA-N	340.405	0.863	30	40	ECEB	
C[C@H](CC#N)NS(=O)(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCO1	583651252	JOGOADDVNDFCSI-NEPJUHHUSA-N	347.437	0.844	30	40	ECEB	
CO[C@H]1C[C@@H](C(=O)N2CCN(c3ccc(C#N)nc3)CC2)N(C)C1	583620225	ORCKHZVOPGQTSJ-HOTGVXAUSA-N	329.404	0.321	30	40	ECEB	
CC(=O)N1CCC(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)CC1	225798754	IYEJNGIBCNPVLF-CQSZACIVSA-N	343.387	0.586	30	40	ECEB	
CCCCN1C(=O)/C(=N\Nc2n[nH]c(=O)[nH]c2=O)c2ccccc21	103102289	NOUZJHFCRVJJLV-BOPFTXTBSA-N	328.332	0.421	30	40	ECEB	
CN/C(=N\CC(C)(C)N1CCCCC1)NCCN1CCOCC1	104155094	NJYZJDVZADHJSH-UHFFFAOYSA-N	325.501	0.748	30	40	ECEB	
COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc4c(c3)OCO4)[C@]12C#N	100196488	PNKPXOCANVHXSM-CFVMTHIKSA-N	326.312	0.850	30	40	ECEB	
CS(=O)(=O)OC[C@H]1[C@@H]2C=C[C@H]([C@@H]1COS(C)(=O)=O)[C@H]1C[C@H]21	104284957	AANDNWOQWGVROB-ISFYIQIJSA-N	336.431	0.623	30	40	ECEB	
CC(C)[C@](C)(C#N)NC(=O)CN1CCCN(S(C)(=O)=O)CC1	24923515	FXWLOWTYJKSZNQ-AWEZNQCLSA-N	330.454	0.008	30	40	ECEB	
COCCNC(=O)CN1CCN(c2c(F)cc(C#N)cc2F)CC1	58281434	KZFIVIZOGWGMIL-UHFFFAOYSA-N	338.358	0.721	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2cccs2)c1=O	10852731	BLVDVQGXZFCDCV-UHFFFAOYSA-N	332.385	0.622	30	40	ECEB	
COC[C@H](C)N/C(N)=N/C[C@H](C(=O)N1CCOCC1)c1ccccc1	72272576	QNMSGHRZPBPHRT-HOCLYGCPSA-N	348.447	0.568	30	40	ECEB	
Cc1cc(N2CCOCC2)nc(NCCN2CCOCC2)c1C#N	71283890	IZGDLRHOGJLLHD-UHFFFAOYSA-N	331.420	0.842	30	40	ECEB	
C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1N1CCOCC1	217438570	UPTVKRWWCMJAIL-UHFFFAOYSA-N	326.374	0.686	30	40	ECEB	
CN(C)/C=C/C(=O)c1nn(-c2ccc(F)cc2F)c(=O)n(C)c1=O	1383295	ABIWCNHHMUYWQJ-VOTSOKGWSA-N	336.298	0.467	30	40	ECEB	
C=CCNC(=O)[C@@H]1C[C@@H](c2cn(CC)nc2C)NS(=O)(=O)N1C	12130718	CJOXSMVRXWYLKX-STQMWFEESA-N	341.437	0.093	30	40	ECEB	
C[C@@H](C(=O)N1CCOCC1)N1CCN(c2cc(C#N)ccn2)CC1	29444922	NYADGJQLCUKVNJ-AWEZNQCLSA-N	329.404	0.323	30	40	ECEB	
Cn1c(Nc2ccc3oc(=O)n(C)c3c2)c(C#N)c(=O)n(C)c1=O	95402535	YQBOOABMYDCMGP-UHFFFAOYSA-N	327.300	0.144	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H](OC)c2ccccc2)CC1	79049266	OOBQDNMASQFJAJ-SFHVURJKSA-N	343.427	0.658	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@H]3[C@H]2C(N)=O)cc1F	589908940	JKELHMRYNDFPKR-SUHUHFCYSA-N	337.376	0.972	30	40	ECEB	
COc1cccc(N/N=C(/C(=O)N2CCN(C)CC2)C(N)=S)c1	25175362	NJHYALDOEJTFSF-QGOAFFKASA-N	335.433	0.523	30	40	ECEB	
C#CCN(CC(=O)Nc1cccc(OC)c1)[C@@H]1CCS(=O)(=O)C1	65606413	VCHIYZPGPQBYRJ-CQSZACIVSA-N	336.413	0.756	30	40	ECEB	
COC(=O)[C@]1(CC(=O)c2ccc(F)cc2)NC(=S)NC(=O)[C@@H]1C#N	6385083	LLULBPPJXYYODX-ZUZCIYMTSA-N	349.343	0.454	30	40	ECEB	
COC(=O)[C@]1([C@@H](C)C(=O)c2ccccc2)NC(=S)NC(=O)[C@H]1C#N	6425742	UEIMHSYTMWPFLG-YRXQGLPXSA-N	345.380	0.561	30	40	ECEB	
CN1CCN(c2ncccc2CN/C(N)=N/C[C@@H]2CCCO2)CC1	58380019	BMYBCNJFCFGZLT-HNNXBMFYSA-N	332.452	0.417	30	40	ECEB	
N#Cc1ccc(CN2CCN(CCN3C(=O)CCC3=O)CC2)cc1	58407088	QLTVIJHAJSWDLH-UHFFFAOYSA-N	326.400	0.825	30	40	ECEB	
CCn1cc(C#N)c(=O)n(Cc2cc(=O)n3cccc(C)c3n2)c1=O	12981105	OEVSCERJRHLPOP-UHFFFAOYSA-N	337.339	0.266	30	40	ECEB	
COc1nc(N/N=C(\C)c2nonc2C)nc(N2CCOCC2)n1	8826575	IJUOTAGQXOJOSQ-CAOOACKPSA-N	334.340	0.244	30	40	ECEB	
C[C@H]1CCN(C(=O)c2ncn(C)n2)C[C@H]1CN=c1cc[nH]c(C#N)n1	1039864724	MLTDSOLUVCDMFM-NWDGAFQWSA-N	340.391	0.109	30	40	ECEB	
NC(=O)CN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2ccccc21	565369	KLMWDDXFCAQZMW-DVBCCOPCSA-N	340.335	0.972	30	40	ECEB	
COc1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)N(C(N)=S)N=C1C	101413917	HHUGPGJPHMWJCQ-XNTDXEJSSA-N	336.333	0.833	30	40	ECEB	
CN1CCN(C)[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2Cl)C1	108386012	PXNVXTZGVQOMRZ-LBPRGKRZSA-N	342.852	0.736	30	40	ECEB	
Cn1c(NC[C@@H](O)c2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O	44933891	KLPNFIUIQRXOJV-GFCCVEGCSA-N	334.763	0.755	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)Nc2ncn(Cc3cccnc3)n2)cn1	58355116	QGPWIMJCJOOGNO-UHFFFAOYSA-N	341.356	0.789	30	40	ECEB	
C=CCO[C@@H]1CCN2C(=O)[C@@H]3C[C@@H](OCC4CC4)CN3C(=O)[C@@H]2C1	15709321	HDPQVQSELFLTCC-WCVJEAGWSA-N	334.416	0.958	30	40	ECEB	biogenic,in-vitro
COc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1OC	100157819	QYCLOXBFDRXWNW-VNQPRFMTSA-N	340.339	0.892	30	40	ECEB	
C=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1	13371400	KETUTTCGRWMLNB-STQMWFEESA-N	333.406	0.541	30	40	ECEB	
N#Cc1cnc(SCC(=O)NC(=O)NCC(F)(F)F)nc1N	9338736	MHCCAWKYPBFCOC-UHFFFAOYSA-N	334.283	0.411	30	40	ECEB	
N#Cc1ccc(OC[C@H](O)Cn2nnn(-c3cccs3)c2=O)cc1	21585881	YBOIARFQBLUYAJ-GFCCVEGCSA-N	343.368	0.802	30	40	ECEB	
Cc1nn(C)c(C)c1[C@@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C	75128690	VMLPJCVVLQFFOQ-ZDUSSCGKSA-N	342.403	0.648	30	40	ECEB	
O=C1C=C[C@@]23[C@@H]4[C@@H]5[C@@H]6[C@@H]5[C@@H]2[C@]3(C1)[C@@H]6n1c(=O)n(-c2ccccc2)c(=O)n14	104282638	VTZFPEJCFLLINX-UHSLXXNGSA-N	345.358	0.918	30	40	ECEB	
CC(C)(CNC[C@@H](O)COc1ccc(C#N)cc1)N1CCOCC1	22835625	SIMPRBKKHHMTBF-MRXNPFEDSA-N	333.432	0.998	30	40	ECEB	
Cn1c(NC[C@H](O)c2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O	44933888	KLPNFIUIQRXOJV-LBPRGKRZSA-N	334.763	0.755	30	40	ECEB	
N#C[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)NC12CCCC2	13629818	QYKQESFVNTUJSB-ZDUSSCGKSA-N	339.403	0.537	30	40	ECEB	
N#C[C@@H]1CC[C@H](NC(=O)N2CCC[C@@H](CNC(=O)[C@H]3CCCN3)C2)C1	1616030143	NTSZXGIHOSOPGP-FXUDXRNXSA-N	347.463	0.968	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CCS(=O)(=O)c2ccccc2)c1=O	10856292	BCXUYDZWLINYQT-UHFFFAOYSA-N	333.369	0.375	30	40	ECEB	
N#Cc1c[nH]nc1NC(=O)C(=O)N1CCN(c2ccc(F)cc2)CC1	12322259	VMYNHMUZKPGZIS-UHFFFAOYSA-N	342.334	0.708	30	40	ECEB	
NC(=S)N/N=C1\C[C@H](n2nnnc2-c2ccccc2)[C@H]2CO[C@H]1O2	111079019	VADMSKYWFQXCTI-FFHOYIHNSA-N	345.388	0.216	30	40	ECEB	
O=C(O)CCNC(=O)C[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O	4304652	SZPFTSAGTWSPLR-HXBVQPGFSA-N	338.345	0.182	30	40	ECEB	
COCCN1[C@@H](C)CN(S(=O)(=O)N(C)[C@@H](C)CC#N)C[C@H]1C	252538634	NCJSFICILADUEY-MELADBBJSA-N	332.470	0.506	30	40	ECEB	
Cn1c(NCc2ccc(-n3ccnc3)nc2)c(C#N)c(=O)n(C)c1=O	22227732	SARRYKYRTHESIX-UHFFFAOYSA-N	337.343	0.148	30	40	ECEB	
CCO[C@@H]1C[C@@H](O)C12CCN(/C(O)=N/Cc1ncnn1CC)CC2	330031042	SMQCOYMSCBKCSL-CHWSQXEVSA-N	337.424	0.964	30	40	ECEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(S(=O)(=O)NC)cc1	44267296	FHXDHMSGMMOFRL-UHFFFAOYSA-N	330.431	0.957	30	40	ECEB	
COC(=O)[C@]1(CC(=O)c2ccccc2)NC(=S)NC(=O)[C@H]1C#N	6385060	ZFTNHHXQTSRJHM-MEBBXXQBSA-N	331.353	0.315	30	40	ECEB	
CCCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	71788549	UMWKZHPREXJQGR-XOSAIJSUSA-N	349.468	0.021	30	40	ECEB	in-vitro
O=c1[nH]cnc2[nH]c(N/N=C\c3cc4c(cc3[N+](=O)[O-])OCO4)nc12	35188442	CCKFRIHBVFELRP-XFQLMFQHSA-N	343.259	0.729	30	40	ECEB	
O=C(ON1C(=O)CCC1=O)c1ccc(CN2C(=O)C=CC2=O)cc1	97950260	REEZZJQIDFJMAJ-UHFFFAOYSA-N	328.280	0.332	30	40	ECEB	
COC(=O)[C@H]1C[C@H](O)CN(S(=O)(=O)c2ccc(C#N)s2)C1	592110014	AJJDHZZVAPIZNX-IUCAKERBSA-N	330.387	0.164	30	40	ECEB	
NCCCC#Cc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O	1848349767	CYOBFJDDKKEHGB-OAHLLOKOSA-N	325.368	0.538	30	40	ECEB	
C=CCc1ccc(OC[C@H](O)CN(CCO)CCO)c(OC)c1	2686814	OFXJOVMIRUXTKK-OAHLLOKOSA-N	325.405	0.450	30	40	ECEB	
COc1cccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C)c1O	5163957	VCWWUJFGBLAYJK-FRKPEAEDSA-N	344.331	0.121	30	40	ECEB	
N/C(=N/C[C@@H]1CCCS1(=O)=O)N1CCN(c2ccccn2)CC1	95967117	PGYMCPLTILLHFW-ZDUSSCGKSA-N	337.449	0.096	30	40	ECEB	
NC(=O)COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	409404404	LAANZQAQUWTEKU-GVAFMPQTSA-N	339.351	0.692	30	40	ECEB	
N#Cc1cnc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)c(Cl)c1	1889101445	ZMUHNPSPAGOJTN-CYBMUJFWSA-N	336.779	0.671	30	40	ECEB	
C/C(=N\N=C1/NC(=O)[C@H](CC(=O)O)S1)c1ccc([N+](=O)[O-])o1	18190282	ILJNQFYLLODJNJ-PBUYIFKYSA-N	326.290	0.974	30	40	ECEB	
COCCN1C[C@@H]2CN(C(=O)Cc3ccc(C#N)cc3)C[C@@H]2C1=O	1565554503	SZJOEMRVNWDXLC-CVEARBPZSA-N	327.384	0.664	30	40	ECEB	
C[C@H]1CCCC[C@@H]1NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	31456543	ROTBGDXVQJVZPB-FZMZJTMJSA-N	330.388	0.911	30	40	ECEB	
Cc1nnc(N2CCN([C@H](C)C(=O)NC3CC3)CC2)c(C#N)c1C	24055756	FQCJORDDMYVKDJ-CYBMUJFWSA-N	328.420	0.754	30	40	ECEB	
C/N=C(\N)NCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1	69983088	JSGONBCDNLHLLI-UHFFFAOYSA-N	334.420	0.903	30	40	ECEB	
N#Cc1ccc(OC[C@H](O)CNC[C@@H]2CN(C3CC3)CCO2)cc1	72268773	YNXKRPLRCJBNIB-SJLPKXTDSA-N	331.416	0.751	30	40	ECEB	
C#CCNC(=O)NCCC[C@H](NC(C)=O)C(=O)NCc1ccccc1	5663042	HCESTUWCONLCON-INIZCTEOSA-N	344.415	0.520	30	40	ECEB	
N#Cc1cc([N+](=O)[O-])cn(CCN2C(=O)c3ccccc3C2=O)c1=O	19198447	JQKLPFVNVNGYLA-UHFFFAOYSA-N	338.279	0.924	30	40	ECEB	
C[C@@H](CNS(=O)(=O)c1ccc(F)c(C#N)c1)CN1CCOCC1	160407214	PYIAOUPUWFSIMF-LBPRGKRZSA-N	341.408	0.944	30	40	ECEB	
C=CCN1CCO[C@H]2CN(C(=O)c3cccn(C)c3=O)CC[C@H]2C1	1565549351	PWUDKUMJRCBDRY-HOCLYGCPSA-N	331.416	0.734	30	40	ECEB	
N/C(=N/CCN1CCN(Cc2ccccc2)CC1)N1CCOCC1	97001194	YVVZZNPBNZQVDQ-UHFFFAOYSA-N	331.464	0.451	30	40	ECEB	
CCCCCCC(=O)C[C@]1(C(=O)OC)NC(=S)NC(=O)[C@H]1C#N	5782551	COWAGSKNWPBSKB-ABAIWWIYSA-N	339.417	0.972	30	40	ECEB	
CS(=O)(=O)N1CCC(NS(=O)(=O)c2cccc(C#N)c2)CC1	12948068	YDNYFBPMZUROBP-UHFFFAOYSA-N	343.430	0.261	30	40	ECEB	
CC(C)n1c(N/N=C/c2ccncc2)nc2c1c(=O)[nH]c(=O)n2C	4137506	YPZZDUKDSBTNLZ-CAOOACKPSA-N	327.348	0.845	30	40	ECEB	
Cn1c(N2CCN(Cc3cccs3)CC2)c(C#N)c(=O)n(C)c1=O	14139066	ISJQZQMPFOCROO-UHFFFAOYSA-N	345.428	0.339	30	40	ECEB	
COc1ccc(CCN(C)C(=O)Cn2cnc(C#N)n2)cc1OC	14143308	KZRYHZXAYUCTAY-UHFFFAOYSA-N	329.360	0.868	30	40	ECEB	
O=C1NN=C(C(F)(F)F)/C1=N/Nc1ccc(S(=O)(=O)O)cc1	5569753	OPKNAFLGGWRCJO-UHFFFAOYSA-N	336.251	0.749	30	40	ECEB	
N#CCCCOC(=O)[C@H]1C[C@H](O)CN1C(=O)COc1ccccc1	75145624	YCNPIUNKXOKYIW-DZGCQCFKSA-N	332.356	0.874	30	40	ECEB	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](COC(C)=O)[C@@H]2O[C@H]12	4570192	IWGYBQVSFIXCCV-NNXHMXCWSA-N	335.356	0.763	30	40	ECEB	
C/C(C[C@H]1C[C@@H](COCCOC(C)C)OC1=O)=N\NC(N)=S	4794013	TXOIYQKACBWDQF-ATARQRRYSA-N	331.438	0.959	30	40	ECEB	
CS(=O)(=O)N1CCC(C(=O)NCC#Cc2cccc(F)c2)CC1	330391367	HSNXJUZQGBBKQW-UHFFFAOYSA-N	338.404	0.965	30	40	ECEB	
COc1cc(/C=C/C(=O)c2c(O)n(C)c(=O)n(C)c2=O)ccc1O	5442034	OOGDNZUWMYVOFJ-FNORWQNLSA-N	332.312	0.400	30	40	ECEB	
CC/N=C(/NCCNS(=O)(=O)CC)NCCc1cccc(F)c1	76016552	WZACHJFCRJNUSK-UHFFFAOYSA-N	344.456	0.863	30	40	ECEB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N1CCN(c2ncccc2C#N)CC1	73108357	AANOWCOJRAXZHB-HOCLYGCPSA-N	343.431	0.759	30	40	ECEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C(\C)[C@@H]2CCOC2=O)cc1	4683681	YHOQIKKFTVFVOM-WFSQQTBHSA-N	339.373	0.862	30	40	ECEB	
N#CCCN(C(=O)COC(=O)C1=NNC(=O)CC1)c1ccccc1	4364373	ODARYOYVHGLHNT-UHFFFAOYSA-N	328.328	0.742	30	40	ECEB	
NC(=O)C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1	3181821	CRIVLXKVDRCESJ-UHFFFAOYSA-O	336.318	0.991	30	40	ECEB	
Cc1nc2n(n1)C[C@H](NC[C@@H](O)COc1ccc(C#N)cc1)CC2	72254076	PUUJBHCQYHCPNQ-HUUCEWRRSA-N	327.388	0.803	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCO[C@H]3CCCC[C@@H]32)c1=O	71813635	OXWBLXPLLFREQV-KBPBESRZSA-N	346.387	0.072	30	40	ECEB	
COc1cc([C@@H]2[C@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)ccc1O	4126312	MDNYYRFXZQVXDF-APHBMKBZSA-O	338.343	0.809	30	40	ECEB	
CC(C)(C)c1nnc(N/N=C/c2ccc3c(c2)OCO3)n(N)c1=O	27525696	NLSHWQSCZIGCHS-REZTVBANSA-N	330.348	0.824	30	40	ECEB	
O=C(Cc1ccc(N2C(=O)C=CC2=O)cc1)ON1C(=O)CCC1=O	196506585	RFBOLBORLAOARY-UHFFFAOYSA-N	328.280	0.266	30	40	ECEB	
C=CCN1C[C@H]2CN(C(=O)c3ccc[nH]3)CCN2C[C@H](C(=O)O)C1	96064141	NLEKIOKHMUYMHB-KGLIPLIRSA-N	332.404	0.344	30	40	ECEB	
CCCCCCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	2362776	XMDODVPYIFYYFN-UHFFFAOYSA-N	335.408	0.520	30	40	ECEB	biogenic
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O	218128239	HUZYOICKNYJZPZ-IPYPFGDCSA-N	337.353	0.999	30	40	ECEB	
CS(=O)(=O)N1CCN(CCNCc2cc(C#N)cs2)CC1	97212813	ZAVDGXWZELDRRE-UHFFFAOYSA-N	328.463	0.287	30	40	ECEB	
CC(=O)Nc1ncc(S(=O)(=O)N(C)[C@]2(C#N)CCOC2)s1	330853955	RPPPHXPYRIVILG-NSHDSACASA-N	330.391	0.405	30	40	ECEB	
Cc1nsc(N2CCN(C(=O)Nc3nncs3)CC2)c1C#N	582233752	AODLZNJAZPVMQO-UHFFFAOYSA-N	335.418	1.529	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCO[C@@H]3CCCC[C@H]32)c1=O	71813638	OXWBLXPLLFREQV-ZIAGYGMSSA-N	346.387	0.072	30	40	ECEB	
Cc1cc(NC(=O)C(=O)NCC2(C#N)CCCC2)nn1CCC#N	593674363	ZTAOCHBIOPVREQ-UHFFFAOYSA-N	328.376	1.244	30	40	ECEB	
CCOC(=O)C(=O)/C(=C\NC(=S)c1ccncc1)C(=O)OCC	104302060	GENPCXZFXXLEPK-PKNBQFBNSA-N	336.369	0.926	30	40	ECEB	
N#CC1(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)CCCC1	52773393	CRFAYBBVCZNMCR-ZDUSSCGKSA-N	325.434	0.402	30	40	ECEB	
Cc1cc(=O)n2nc(N(C)CCCc3n[nH]c(N)c3C#N)sc2n1	48356640	BJEJVAUZKRYICB-UHFFFAOYSA-N	344.404	0.705	30	40	ECEB	
CN1CCc2c(C#N)c(SCC(N)=O)nc(N3CCOCC3)c2C1	13569558	SDWRYGDNJUQCNI-UHFFFAOYSA-N	347.444	0.355	30	40	ECEB	
CC(C)CN(CC(C)C)C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2	7862015	VTXVUXBSZFNPID-UHFFFAOYSA-N	346.431	0.968	30	40	ECEB	
N#Cc1ccc(OC[C@H](O)CNC[C@H]2CN(C3CC3)CCO2)cc1	72268775	YNXKRPLRCJBNIB-AEFFLSMTSA-N	331.416	0.751	30	40	ECEB	
CN1CCc2c(C#N)c(N3CCOCC3)nc(N3CCOCC3)c2C1	19118169	DOCRHECARXAKEM-UHFFFAOYSA-N	343.431	0.614	30	40	ECEB	
CNC(=O)NC(=O)[C@H](C)N1CCCN(c2ccccc2C#N)CC1	48364023	DWPDIXUJGDGCAG-ZDUSSCGKSA-N	329.404	0.914	30	40	ECEB	
N#Cc1cnn(-c2ccc(C(=O)NCCN3CCOCC3)cc2)c1N	66239593	KUYIJGWBQFBUKO-UHFFFAOYSA-N	340.387	0.388	30	40	ECEB	
O=S(=O)(NCC#CCN1CCOCC1)c1cccc(Cl)c1	75164953	HDKSGBIBZJEVCO-UHFFFAOYSA-N	328.821	0.954	30	40	ECEB	
CC(=O)OCC1=C(COC(C)=O)C(=O)c2c(O)ccc(O)c2C1=O	5664344	YJXJGPBESUIAMQ-UHFFFAOYSA-N	334.280	0.900	30	40	ECEB	
CNC(=O)[C@@]1(COC)CCCN1C(=O)COc1ccccc1C#N	591664818	ACYCONYTQZHVPT-KRWDZBQOSA-N	331.372	0.691	30	40	ECEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	17043566	IYZUQDVUWLVBFI-FXPBBYGFSA-N	340.426	0.934	30	40	ECEB	
CCc1ccsc1C(=O)[C@@H](C#N)C(=O)N1CCS(=O)(=O)CC1	102758119	RMRPLYQOTPGPEP-LLVKDONJSA-N	340.426	0.890	30	40	ECEB	
Cn1ccnc1CN1CCN(CC(=O)NC2(C#N)CCCC2)CC1	69367626	WUDOFFBBNYSZQG-UHFFFAOYSA-N	330.436	0.490	30	40	ECEB	
CCNS(=O)(=O)[C@@H]1CCN(/C(O)=N/CC[C@@H]2CCCCO2)C1	329499503	JZRBNOLAYOYOIK-QWHCGFSZSA-N	333.454	0.873	30	40	ECEB	
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1(C#N)CCOCC1	95944042	PEEWKGCUSNOGDO-UHFFFAOYSA-N	341.345	0.954	30	40	ECEB	
COc1cc(/C=N\Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1O	71164217	GKAMDGKJSPGMOZ-APSNUPSMSA-N	344.331	0.121	30	40	ECEB	
Cc1nn(C)c2c1C[C@H](NS(=O)(=O)c1cccc(C#N)c1)CN2	1615605882	NZJUQYVOOXUIGT-LBPRGKRZSA-N	331.401	0.915	30	40	ECEB	
O=C1C(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)=CO[C@H]2C=CC=C[C@H]12	17067424	PARNJVILFIKCDT-QEBMPYFUSA-N	329.268	0.991	30	40	ECEB	
CCOC(=O)/C(=C\n1c(=O)[nH]c(=O)[nH]c1=S)C(=O)c1ccccc1	104303922	BTTAICHOPUAUGD-NTMALXAHSA-N	347.352	0.881	30	40	ECEB	
C=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)c(C)c1	13371766	TZRVXUHMXBZICZ-KBPBESRZSA-N	347.433	0.849	30	40	ECEB	
CCc1nc(CN(C)[C@@H]2CCN(CCn3cc(C#N)cn3)C2)no1	78891423	SPJLXSHEBAPNRY-CQSZACIVSA-N	329.408	0.906	30	40	ECEB	
C=C(C)CCn1nnnc1N1CCC([C@@H]2OCC[C@H]2C(N)=O)CC1	1615616532	RAUSLMMVCLYXOC-KGLIPLIRSA-N	334.424	0.746	30	40	ECEB	
O=C(O)[C@@H](CO)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F	3020631	YQRVAWJUGYXNBC-UWTATZPHSA-N	333.131	0.719	30	40	ECEB	
COc1ccc(N/N=C2/C(=O)NN(C)/C2=N\C(=O)C(F)(F)F)cc1	6056717	VCLZOXREGRKAGP-CXQRDLCXSA-N	343.265	0.927	30	40	ECEB	
C#Cc1cccc(N(CC)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1	65614455	IUGDBTZUBUNSHV-UHFFFAOYSA-N	347.396	0.281	30	40	ECEB	
COC(=O)c1c(CC(=O)N2CCN(CC#N)CC2)[nH]c(C(C)=O)c1C	75144484	BFHTZHRIEXHLCX-UHFFFAOYSA-N	346.387	0.523	30	40	ECEB	
CC(C)(C(N)=O)C(=O)N1CCN(CCOc2ccccc2C#N)CC1	1615587084	VJYHTNLVGKNTRP-UHFFFAOYSA-N	344.415	0.593	30	40	ECEB	
C#CCN1CCC(C(=O)NCCNC(=O)COc2ccccc2)CC1	57170211	LMIXIIOXMJXPEE-UHFFFAOYSA-N	343.427	0.643	30	40	ECEB	
CNC(=O)[C@@H]1CN(CCC(=O)N(CC#N)CC#N)c2ccccc2O1	58331990	SUJAUFZACXWKEY-HNNXBMFYSA-N	341.371	0.266	30	40	ECEB	
COc1cc(/C=N/Nc2nnc(C)n2N)cc(Br)c1O	408719413	DJTQRABAZVDRNS-LHHJGKSTSA-N	341.169	1.223	30	40	ECEB	
CN(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1cccs1	12798656	XTKBHIMIRIQJCX-LLVKDONJSA-N	333.417	0.732	30	40	ECEB	
C=CCN(CC=C)C(=O)CN1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1	72300781	JSVODDWEWCWCMJ-SUMWQHHRSA-N	334.420	0.497	30	40	ECEB	
CN(CCC#N)C(=O)CCC(=O)N1CCN(c2ccccn2)CC1	95967344	CBSHTCMEXXDMEW-UHFFFAOYSA-N	329.404	0.882	30	40	ECEB	
C[C@H](C(=O)Nc1ccccc1C#N)N1CCC[C@@](O)(CC(N)=O)C1	591646775	ZTLLQKVAZXKWQR-SJKOYZFVSA-N	330.388	0.588	30	40	ECEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCCC(=O)N1CCOCC1	32786821	OZTNKIIHXQQPKZ-CYBMUJFWSA-N	331.372	0.691	30	40	ECEB	
CCCn1c(N/N=C/c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	5164853	NCRXVRSSKAFYKA-RQZCQDPDSA-N	342.359	0.985	30	40	ECEB	
N#Cc1ccccc1S(=O)(=O)N1CCN([C@@H]2CCOC2=O)CC1	14116263	BRKCEZBPRPJVJN-CYBMUJFWSA-N	335.385	0.180	30	40	ECEB	
C=CCN1C(=O)/C(=C\C(=O)OC)S/C1=N\c1nc[nH]c1C(N)=O	4817986	LTCBWGHQKFKTJN-SIIPXYTKSA-N	335.345	0.314	30	40	ECEB	
C=CCNC(=O)CN1CCC(Oc2ccc(C(=O)N(C)C)cn2)CC1	585116038	FEDDHRDUHVGTFG-UHFFFAOYSA-N	346.431	0.929	30	40	ECEB	
COc1ccc([C@@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)c(OC)c1	55220683	RABNCHVJFDEXSF-FVQBIDKESA-N	340.339	0.892	30	40	ECEB	
CC(C)N(CCc1nccs1)c1c(C#N)c(=O)n(C)c(=O)n1C	225545504	HOHQEHVQWFKBOY-UHFFFAOYSA-N	333.417	0.870	30	40	ECEB	
C=CCn1c(C)cn2c3c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c3nc12	4314169	QHPCEJVTKYIUAL-SNVBAGLBSA-N	329.360	0.794	30	40	ECEB	
C[C@](C#N)(NC(=O)Cn1nnn(-c2ccccc2Cl)c1=O)C1CC1	29950435	YCNNEHQXQVVYJZ-OAHLLOKOSA-N	346.778	0.891	30	40	ECEB	
C[C@H]1CN(CC(=O)NC2(C#N)CCCC2)CCN1Cc1nccn1C	69455086	VYDGPLPEWUSNFR-HNNXBMFYSA-N	344.463	0.879	30	40	ECEB	
CC(C)Cn1c(N/N=C\c2ccncc2)nc2c1c(=O)[nH]c(=O)n2C	33396871	YWJXHIIKSUTQIU-LSCVHKIXSA-N	341.375	0.920	30	40	ECEB	
CC(C)(C)OC(=O)[C@H]1C[C@H](NS(=O)(=O)CCCC#N)[C@H](O)C1	583651734	RXEHOEYDVRODKD-SDDRHHMPSA-N	332.422	0.691	30	40	ECEB	
Cc1nnc(N/N=C/c2cc(Br)c(O)cc2O)n1N	8375242	URFGYHBSLRXZBB-YIXHJXPBSA-N	327.142	0.920	30	40	ECEB	
C=CCNC(=O)C(=O)NCC(=O)NCc1ccc(OC(C)(C)C)cc1	58289890	FXCZPMRLAPFWEH-UHFFFAOYSA-N	347.415	0.899	30	40	ECEB	
C[C@@]12CCC(=O)N1[C@@H](C(=O)NS(=O)(=O)CC1(C#N)CC1)CS2	96013360	SCUOGUCTNBUWET-BXKDBHETSA-N	343.430	0.190	30	40	ECEB	
COc1ccc(S(=O)(=O)N=C2NCN(C(C)(C)C)CN2)cc1	40387090	YJZFIZIMDFPYES-UHFFFAOYSA-N	326.422	0.948	30	40	ECEB	
CC(C)N=c1[nH]c(N(C)Cc2cccc(C#N)c2)nc(=NCCO)[nH]1	330032779	RSMDQDXWLTXJOQ-UHFFFAOYSA-N	341.419	0.448	30	40	ECEB	
CN(CC(C)(C)CN1CCOCC1)C(=O)Nc1nn(C)cc1C#N	584908380	VNTCZWWVMDTQRH-UHFFFAOYSA-N	334.424	1.114	30	40	ECEB	
CC(=O)N[C@@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)C(C)C	29207643	MURAWDVOQFNRKN-MRXNPFEDSA-N	329.404	0.763	30	40	ECEB	
Cc1nc2n(c1CCNc1c(C#N)c(=O)n(C)c(=O)n1C)CCCC2	57139859	DUXZBAMLUPRZOZ-UHFFFAOYSA-N	342.403	0.452	30	40	ECEB	
O=C(N/C(S)=N\NS(=O)(=O)c1ccccc1)c1cccnc1	2397602	GXHHYNSSIHHJHD-UHFFFAOYSA-N	336.398	0.991	30	40	ECEB	
C/N=C(\NC[C@@H](C(C)C)N1CCN(C)CC1)N(C)Cc1cnn(C)c1	95397538	ZYLWCEJTMVKWPC-KRWDZBQOSA-N	349.527	0.699	30	40	ECEB	
Cn1c(Nc2ccc3c(c2)oc(=O)n3C)c(C#N)c(=O)n(C)c1=O	76924601	SEAJGNJUQZNJCN-UHFFFAOYSA-N	327.300	0.144	30	40	ECEB	
COc1ccc2[nH]c(=O)c(/C=N/C34CN5CN(CN(C5)C3)C4)cc2c1	79501300	CPSKKLJZWFIOML-KPSZGOFPSA-N	339.399	0.514	30	40	ECEB	
N#Cc1ccc(NC[C@@H]2CCN(CCC(=O)N3CCOCC3)C2)nc1	65476519	AEZVEHDWBLNQQX-INIZCTEOSA-N	343.431	0.936	30	40	ECEB	
CC(C)(CO)N1CNC(=NS(=O)(=O)c2ccc(Cl)cc2)NC1	30874904	VFQCIDJWLJNIDB-UHFFFAOYSA-N	346.840	0.565	30	40	ECEB	
COCc1cccc(C#Cc2ccc(C(=O)NC[C@H](O)CO)nc2)c1	1615589917	WPIIEXMNICNOHB-KRWDZBQOSA-N	340.379	0.711	30	40	ECEB	
COC(=O)C1=C(C(C)=O)[C@@H](c2ccc(O)c(OC)c2)n2nnnc2N1	6186093	OUFWQAUZHURCCJ-CYBMUJFWSA-N	345.315	0.418	30	40	ECEB	
COC(=O)[C@]1(CC(=O)c2ccccc2)NC(=S)NC(=O)[C@@H]1C#N	6385088	ZFTNHHXQTSRJHM-ZUZCIYMTSA-N	331.353	0.315	30	40	ECEB	
CN(C[C@H]1CN(CCn2cc(C#N)cn2)CCO1)c1cccnn1	83859276	LURYAIZDYFGQPJ-HNNXBMFYSA-N	327.392	0.382	30	40	ECEB	
CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	105961699	KTHHWKXNOVHRSE-WMHQRMGPSA-N	335.424	0.822	30	40	ECEB	
C=CC[S@](=O)C[C@@H](O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	104277395	LWKOLMADZLFMAF-BDTDXFHBSA-N	336.457	0.563	30	40	ECEB	
Cc1nnc(N2CCN([C@@H](C)C(=O)NC3CC3)CC2)c(C#N)c1C	24055758	FQCJORDDMYVKDJ-ZDUSSCGKSA-N	328.420	0.754	30	40	ECEB	
COc1nc(N/N=C/c2ccc(O)cc2O)nc(N2CCOCC2)n1	4363300	FBGJYFFUKBLVIF-CXUHLZMHSA-N	346.347	0.574	30	40	ECEB	
CCN(CCCNC(=O)Nc1ccncc1C#N)S(C)(=O)=O	95454816	FZGYMMFHCLLQPP-UHFFFAOYSA-N	325.394	0.746	30	40	ECEB	
N#Cc1cc2c([nH]c1=O)CCN(C(=O)Cn1nnc3ccccc31)C2	225683401	FKICAEHFUVDEOM-UHFFFAOYSA-N	334.339	0.576	30	40	ECEB	
N#Cc1ccc(NC(=O)N2CCC[C@H](CNS(N)(=O)=O)C2)cc1	65490231	GAOQRFIERHFEAU-GFCCVEGCSA-N	337.405	0.595	30	40	ECEB	
O=C(/N=C1/NCCS1)c1cn(C[C@H]2CCCO2)cc2c(=O)[nH]nc1-2	38670632	NPGORYWQTDARBD-SECBINFHSA-N	347.400	0.688	30	40	ECEB	
N#CCOc1ccccc1C1=NO[C@@H]2[C@@H]3C[C@@H]([C@H]4C(=O)NC(=O)[C@@H]34)[C@H]12	5324497	QDQYEXAEJPQHJW-NADOHHQUSA-N	337.335	0.847	30	40	ECEB	
Cc1csc([C@H]2COCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)n1	97102777	INMRCTFHJFXSOU-LLVKDONJSA-N	347.400	0.299	30	40	ECEB	
CCN1C(=O)N[C@](C)([C@@H]2CCCN(CCn3cc(C#N)cn3)C2)C1=O	95402636	ATXAHYMKPRBKPS-RHSMWYFYSA-N	344.419	0.797	30	40	ECEB	
C=CCn1c(NCCCN2CCOCC2)nc2c(C)nn(C)c2c1=O	32502074	YFCYUIDJIROHSE-UHFFFAOYSA-N	346.435	0.759	30	40	ECEB	
NC(=O)CC[C@@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O	20572909	SHWJDTKULYSDEG-SECBINFHSA-N	336.731	0.824	30	40	ECEB	
CCOc1ccc(N(CC(=O)NCCS)S(C)(=O)=O)cc1	22273767	FMGUWPBAMMMLOW-UHFFFAOYSA-N	332.447	0.897	30	40	ECEB	
C=CCNc1nc(N2CCN(CCO)CC2)nc2c1C(=O)C[C@@H](C)C2	20801873	MQGHQOFRCBJAPE-ZDUSSCGKSA-N	345.447	0.954	30	40	ECEB	
C=CCNC(=S)N1[C@@H](CC(=O)OC)C(=O)N[C@H]2CCCC[C@@H]21	16756323	IOJSIBHZBCRAPJ-SRVKXCTJSA-N	325.434	0.722	30	40	ECEB	
O=[N+]([O-])c1cccc(S(=O)(=O)OCC(F)([N+](=O)[O-])[N+](=O)[O-])c1	102257654	QPDKVOQKTUAOGL-UHFFFAOYSA-N	339.213	0.477	30	40	ECEB	
COc1ccc(/N=N/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1	28219280	BVQRRDSDWHYCHI-ASMYIELASA-N	336.352	0.995	30	40	ECEB	
CC(C)Cn1c(N/N=C/c2cccnc2)nc2c1c(=O)[nH]c(=O)n2C	4094913	JDENOKLLZVSQOH-QGMBQPNBSA-N	341.375	0.920	30	40	ECEB	
Cn1cnc2c(N3CCCN(c4ccc(C#N)nn4)CC3)ncnc21	2086968333	JKMJRLLMSUMNOO-UHFFFAOYSA-N	335.375	0.742	30	40	ECEB	
C=CCN(CO)C(=S)N1CCN(C(=S)N(CO)CC=C)CC1	97101	APEANNSMOOHDNV-UHFFFAOYSA-N	344.506	0.049	30	40	ECEB	
Cn1c(N2CCN(Cc3ccsc3)CC2)c(C#N)c(=O)n(C)c1=O	13002183	MAWOZXUZQOGXHO-UHFFFAOYSA-N	345.428	0.339	30	40	ECEB	
Cn1c(O)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)n(C)c1=O	5025431	PDWYJKAEZNCOHS-HWKANZROSA-N	330.296	0.414	30	40	ECEB	
Cn1cc(C[C@@H](NS(=O)(=O)c2cccc(C#N)c2)C(=O)O)cn1	547940442	MQSYGMJDVIWTRD-CYBMUJFWSA-N	334.357	0.266	30	40	ECEB	
C#C[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1NCCCNC(C)=O	1615050778	IAXFTGYJJFWOIA-LBPRGKRZSA-N	348.428	0.796	30	40	ECEB	
COc1ccccc1OCC#CCNC(=O)CSc1nnnn1C	90610332	RRRDTPBFCLMWDO-UHFFFAOYSA-N	347.400	0.509	30	40	ECEB	
Cc1cc(C)n(C[C@H](C)CNc2c(C#N)c(=O)n(C)c(=O)n2C)n1	52315574	HDYHRUZJJSHPRO-SNVBAGLBSA-N	330.392	0.517	30	40	ECEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1	22115858	RMWKMMUSFZVFMX-XJFOESAGSA-N	344.385	0.938	30	40	ECEB	
COc1ccc(/C=N/Nc2nnc(C)c(O)n2)cc1OCC(N)=O	6908625	GJLWEUNLBVVREL-OMCISZLKSA-N	332.320	0.204	30	40	ECEB	
N#Cc1ccnc(N2C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)n1	1888853133	XLNQVTPTEUIQIN-GJZGRUSLSA-N	333.351	0.970	30	40	ECEB	
CN(CCC#N)C(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O	23107575	PWHPNEJWDILQLY-UHFFFAOYSA-N	330.266	0.338	30	40	ECEB	
Cc1c(N/N=C2\C(=O)N=C(O)N=C2N)c(=O)n(-c2ccccc2)n1C	5446809	PXAJXDHWUKHDGX-JAIQZWGSSA-N	341.331	0.064	30	40	ECEB	
C=C(C)CN1CCC(NC(=O)N[C@H](C)CN2CCN(C)CC2)CC1	72270221	ZZMRGRUUTJLPMG-MRXNPFEDSA-N	337.512	0.962	30	40	ECEB	
C=CCNC(=O)CN1CCN(C(=O)c2c(C)nn(C)c2Cl)CC1	55148017	NCGSDJZBAGILFD-UHFFFAOYSA-N	339.827	0.442	30	40	ECEB	
C=CCNC(=O)CN1CCN([C@@H](CC)C(=O)Nc2cc(C)on2)CC1	36626394	YVHBULGXLJQRHI-AWEZNQCLSA-N	349.435	0.620	30	40	ECEB	
Cc1nc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c2s1	1705837	CIARDSLDNCFBMB-UHFFFAOYSA-N	339.354	0.272	30	40	ECEB	
N#Cc1ccc(NC(=O)N2CCN(C(=O)c3c[nH]c(=O)[nH]3)CC2)cc1	69621868	WSHJYQLMJLNITK-UHFFFAOYSA-N	340.343	0.565	30	40	ECEB	
C=CCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O	3516667	KTOOPCFJZWCFPW-INIZCTEOSA-N	330.344	0.465	30	40	ECEB	
COCCN1CCN(/C(O)=N/[C@@H]2CCCS(=O)(=O)C2)C[C@@H]1C	329835218	LIICKNFLLJSYFH-QWHCGFSZSA-N	333.454	0.130	30	40	ECEB	
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(N(C)C)cc1	19972742	GKWUDIHEQSBAGV-INIZCTEOSA-N	347.415	0.619	30	40	ECEB	
Cc1nnc(N2CCN(CC(=O)N3CCCC3)CC2)c(C#N)c1C	24054366	AOJYZIFGMSJTRC-UHFFFAOYSA-N	328.420	0.710	30	40	ECEB	
CCn1cnc2c(N3CCN(c4nccnc4C#N)CC3)ncnc21	1166921538	KSBCVKRDRYFRHV-UHFFFAOYSA-N	335.375	0.834	30	40	ECEB	
CNC(=O)NC(=O)[C@H](C)N1CCN(c2oc(C3CC3)nc2C#N)CC1	29243325	QJGBOYXOOKGVLN-JTQLQIEISA-N	346.391	0.390	30	40	ECEB	
CCN(Cc1cccs1)C(=O)Cn1c(=O)c(C#N)cn(C)c1=O	8751003	LQOZCFSTZQIOJC-UHFFFAOYSA-N	332.385	0.529	30	40	ECEB	
CCCCCCCCC[N+](C)(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	105016476	PZFHZTAICXSFGT-YLFCFFPRSA-N	336.493	0.249	30	40	ECEB	
N#Cc1cccc(NC(=O)N2CCN(C(=O)c3c[nH]c(=O)[nH]3)CC2)c1	69658217	OYSHLGUZULIFBI-UHFFFAOYSA-N	340.343	0.565	30	40	ECEB	
OC[C@@H](O)/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	63442	ZNSBFSXUAWJOKR-HNEYUBDGSA-N	349.439	0.603	30	40	ECEB	
O=C1C(Br)=C(N2CC2)C(=O)C(Br)=C1N1CC1	1735085	VDWTYFRZGBERPT-UHFFFAOYSA-N	347.994	0.982	30	40	ECEB	
CNC(=O)NC(=O)[C@H](C)N1CCN(c2ccc(C#N)cc2F)CC1	58326978	YHZBOTNYCNLDAR-NSHDSACASA-N	333.367	0.663	30	40	ECEB	
Cc1nn(C[C@H](O)COc2ccc3c(c2)OCO3)c(=O)c(C#N)c1C	71828323	ROURFJOTSHCMKG-LBPRGKRZSA-N	343.339	0.900	30	40	ECEB	
Cc1nn(C[C@@H](O)COc2ccc3c(c2)OCO3)c(=O)c(C#N)c1C	71828324	ROURFJOTSHCMKG-GFCCVEGCSA-N	343.339	0.900	30	40	ECEB	
C=CCN1C[C@@H](C(=O)O)CN2CCN(Cc3cnn(C)c3)C[C@H]2C1	96100482	KFSWPMUZUDMSBP-HZPDHXFCSA-N	333.436	0.109	30	40	ECEB	
C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)[C@H]1CCCO1)C2	248019965	UGCOMHNOHFFIHD-CRAIPNDOSA-N	335.448	0.875	30	40	ECEB	
CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](COC(C)=O)[C@@H]2O[C@H]12	4570206	IWGYBQVSFIXCCV-VIQHNZTISA-N	335.356	0.763	30	40	ECEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1	8298132	SAIAYRLPJPFRSY-KFWWJZLASA-N	347.463	0.860	30	40	ECEB	biogenic,in-vitro
C=CC[C@@H](NC(C)=O)C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1	69741586	JKLUWBAEIUQPRR-CABCVRRESA-N	325.453	0.618	30	40	ECEB	
CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)C3(C#N)CCCC3)C[C@@H]21	1565545936	SAUZDCXILBYKOA-STQMWFEESA-N	341.433	0.332	30	40	ECEB	
N#Cc1c(SCCN2CCOCC2)sc2c(=O)[nH]c(=O)[nH]c12	4993713	XIFCCWVDPDADGA-UHFFFAOYSA-N	338.414	0.574	30	40	ECEB	
Cc1ccc(C(=O)O/N=C(\c2nonc2N)N2CCOCC2)cc1	62915	DNAKHJQQEXVEKD-XMHGGMMESA-N	331.332	0.811	30	40	ECEB	
COCCNC(=O)CN1CCN(c2ccc(Cl)c(C#N)n2)CC1	67348097	CEERCSWCHNNZSG-UHFFFAOYSA-N	337.811	0.491	30	40	ECEB	
CCN1CCO[C@@H](CNc2nccnc2C#N)[C@@H]1c1cnn(C)c1	596451417	WXNUWDRCYRUPLP-GJZGRUSLSA-N	327.392	0.956	30	40	ECEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2C1=O	13013193	KOHKDKKUPYPHTM-UHFFFAOYSA-N	341.367	0.806	30	40	ECEB	
C[C@@H](C1CC1)N(C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2)C1CC1	77222466	FZJYMEVTBLVXGP-NSHDSACASA-N	342.399	0.617	30	40	ECEB	
COc1ccc([C@H](O)CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1	42100323	QWZKMUJQHUAFAX-CYBMUJFWSA-N	330.344	0.110	30	40	ECEB	
CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)N[C@@H](C#N)CO	597741261	NHPWXQTXDOWXLL-WFASDCNBSA-N	332.335	0.355	30	40	ECEB	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C)c1ccccc1	13371922	KORSPSGFWCCWQN-VCHYOVAHSA-N	326.360	0.807	30	40	ECEB	
CC(C)N1CCn2nnc(CNC(=O)C3(C#N)CCCC3)c2C1=O	1565556241	ZQVJMBFWPKXCGC-UHFFFAOYSA-N	330.392	0.842	30	40	ECEB	
CNC(=O)[C@]1(COC)CCCN1S(=O)(=O)c1ccc(C#N)cc1	591611860	DHCZDWGQEUJFMW-OAHLLOKOSA-N	337.401	0.474	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N2CC3(CC(=O)N(CC4CC4)O3)C2)cc1	1549161755	KQMJXUYLMHADHA-UHFFFAOYSA-N	347.396	0.875	30	40	ECEB	
CN1CC[C@H](C(=O)N2CCCN(c3ncccc3C#N)CC2)CC1=O	55742055	GWDGFGINEHPWPA-AWEZNQCLSA-N	341.415	0.860	30	40	ECEB	
COc1c(C)cnc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)c1C	58544852	YCAUGFHWURHLPE-UHFFFAOYSA-N	343.387	0.613	30	40	ECEB	
N#Cc1cccc(C(=O)NCCS(=O)(=O)N2CCSCC2)c1	69699487	PIQLBLMYLOPFEZ-UHFFFAOYSA-N	339.442	0.667	30	40	ECEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc2c(c1)OCO2	218128417	HUZYOICKNYJZPZ-YDHLFZDLSA-N	337.353	0.999	30	40	ECEB	
Cn1cc(N2CC[C@H](NS(=O)(=O)c3ccc(F)c(C#N)c3)C2)cn1	71910788	ZUTWUSFWOAQWFC-LBPRGKRZSA-N	349.391	0.988	30	40	ECEB	
COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc4c(c3)OCO4)[C@@]12C#N	19874866	PNKPXOCANVHXSM-NWANDNLSSA-N	326.312	0.850	30	40	ECEB	
COc1ccc(N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)cc1	21914422	NCNMHODVNFQZPX-UHFFFAOYSA-N	326.360	0.507	30	40	ECEB	
O=C(OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2O[C@@H]12)c1ccccc1	104060977	WKMZPURUSZTWHP-SCUASFONSA-N	330.296	0.058	30	40	ECEB	
C=CCN1C(=O)c2ccc(C(=O)N[C@@H](C(=O)O)[C@H](C)O)cc2C1=O	12915921	DIKUMKJJSJKIMK-QPUJVOFHSA-N	332.312	0.032	30	40	ECEB	
C=CC[C@H](NC(C)=O)C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1	69741589	JKLUWBAEIUQPRR-LSDHHAIUSA-N	325.453	0.618	30	40	ECEB	
CN1C(=O)C(=[N+]=[N-])/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N(C)C1=O	8971553	VONXVBAIWCGJRJ-IIQYTXFTSA-N	329.276	0.522	30	40	ECEB	
N/C(=N\OCC(=O)N[C@@H]1CCS(=O)(=O)C1)c1cccc(Cl)c1	40466393	NQBPFGDHCIWWLV-LLVKDONJSA-N	345.808	0.280	30	40	ECEB	
COc1ccc(C(=O)C2[C@]3(C#N)C(=O)NC(=O)[C@@]23C#N)cc1OC	100243353	IVUCFDUKOWINOW-HZPDHXFCSA-N	325.280	0.193	30	40	ECEB	
COC1(OC)N=C(N)[C@]2(C#N)[C@]3(C(=O)N(C)c4ccccc43)[C@@]12C#N	100205479	AZHSAFNWLXWSGW-JYJNAYRXSA-N	337.339	0.252	30	40	ECEB	
CC(C)(C)[C@H](O)CN1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)CC1	69626830	QZPNBLNFIZBRLP-QAPCUYQASA-N	336.480	0.819	30	40	ECEB	
C[C@H](C(=O)NC[C@H]1CCCO1)N1CCN(c2ncccc2C#N)CC1	73108366	AANOWCOJRAXZHB-GDBMZVCRSA-N	343.431	0.759	30	40	ECEB	
CCOC(=O)COCCN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O	95964791	NXBJUQDJDQTGQL-KRWDZBQOSA-N	345.355	0.905	30	40	ECEB	
C=CCN1CCN(C)C2(CCN(C(=O)c3cccn3C)CC2)C1=O	96077143	BEPFFWROUSBUBH-UHFFFAOYSA-N	330.432	0.960	30	40	ECEB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12	6296234	ILGYHNCOWKMVSC-ATNYBXOESA-N	338.319	0.934	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)C2(C#N)CCCCC2)CC1	79049225	ITODSWIDWBMPJK-UHFFFAOYSA-N	330.432	0.744	30	40	ECEB	
Cc1cc(C(=O)N2CC[C@@]3(C2)C(=O)N(C(C)C)CCN3CC#N)[nH]n1	96229648	VXDXVBUFGYTAJU-QGZVFWFLSA-N	344.419	0.379	30	40	ECEB	
CC1=C2C(=NC(=O)[C@H](C#N)[C@@]23C(=O)Nc2ccc(Cl)cc23)NN1	585145643	NVADNJNHUCJVSF-BJOHPYRUSA-N	327.731	0.990	30	40	ECEB	
Cc1nc(N2C[C@H]3CN(c4nccc(C#N)n4)C[C@@H]3C2)nc(O)c1F	1888860085	ZNQGXAURVWHHGZ-GHMZBOCLSA-N	341.350	0.864	30	40	ECEB	
COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OC)c1	891633	CGGPOPLRSBQLEK-AWEZNQCLSA-N	335.312	0.858	30	40	ECEB	
N#Cc1ccc(N2CCC(C(=O)NCCNC(=O)C3CC3)CC2)nc1	54671574	JUMMJXJKOQGWMA-UHFFFAOYSA-N	341.415	0.812	30	40	ECEB	
COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)COCc2ccco2)c1	25247016	COUWKLWGXAHFFQ-CYBMUJFWSA-N	332.312	0.677	30	40	ECEB	
Cn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	9281289	ZCGGWFUBPQRUNL-VIZOYTHASA-N	343.303	0.315	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)[C@H]2C[C@@H]2c2cccnc2)CC1	79049245	BTEKOZOHZCHXPB-SJORKVTESA-N	340.427	0.469	30	40	ECEB	
C=CCNC(=S)N1CCN(c2ncnc3c(C)nn(C)c23)CC1	28559323	GZXDIIXKBONCBR-UHFFFAOYSA-N	331.449	0.854	30	40	ECEB	
C=CCn1c(SCC(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C	287492	SLKJJCCGSAJKJH-UHFFFAOYSA-N	338.389	0.275	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)CC2(O)CCCC2)CC1	89263703	IYMJFXHMSIQYCT-INIZCTEOSA-N	336.480	0.916	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N2CC[C@H](N3C(=O)COC3=O)C2)cc1	225704250	JBMLHJRNIBNSMW-NSHDSACASA-N	335.341	0.300	30	40	ECEB	
CO/N=C/C(=O)N1NC(=O)C[C@@]12CCCN(C(=O)OC(C)(C)C)C2	585137834	VXPFTQRJIFVYGJ-INQNZLQJSA-N	340.380	0.652	30	40	ECEB	
COC(=O)[C@@]1(CC(=O)c2ccccn2)N=C(S)NC(=O)[C@H]1C#N	6384912	STBZXTSHHVPVFP-CLAHSXSESA-N	332.341	0.122	30	40	ECEB	
COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)ccc1OCC#N	408909437	HCALRYSSJUUWGB-JXMROGBWSA-N	331.353	0.854	30	40	ECEB	
CNC(=O)CN1CCN(C(=O)[C@@H](C)Oc2ccc(C#N)cc2)CC1	78353119	UBLUAKOAJJEDCD-CYBMUJFWSA-N	330.388	0.216	30	40	ECEB	
Cc1cc(C)c(C#N)c(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1	2086884687	JKBGAVBRBXWYLL-HNNXBMFYSA-N	330.388	0.634	30	40	ECEB	
CCc1nn(CCn2nc3ccccn3c2=O)c(=O)c(C#N)c1CC	71882306	ANAFRWQWUSYLGW-UHFFFAOYSA-N	338.371	0.749	30	40	ECEB	
C=C(C)CN1CCC(NC(=O)N[C@@H](C)CN2CCN(C)CC2)CC1	72270220	ZZMRGRUUTJLPMG-INIZCTEOSA-N	337.512	0.962	30	40	ECEB	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@@H]2[C@H]3N2C)C1=O	29485622	FSJQMPDKDHPEJH-UWTBFGABSA-N	331.328	0.752	30	40	ECEB	in-vitro
CN(C)c1c(N)n(C)c(=O)n(Cc2cn3ccccc3c2C#N)c1=O	58201820	WRIOAEIQWDTKMN-UHFFFAOYSA-N	338.371	0.368	30	40	ECEB	
N#CCCN(CCC#N)C(=O)Cn1c(-c2ccccn2)noc1=O	58294663	BMQUBWKBNYZFCN-UHFFFAOYSA-N	326.316	0.554	30	40	ECEB	
CNC(=O)[C@]1(COC)CCCN1S(=O)(=O)c1cccc(C#N)c1	591615165	WXJFILXBAIEPIM-OAHLLOKOSA-N	337.401	0.474	30	40	ECEB	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cnc3ccccc32)[C@H]1O	952844594	AGLDVADKMIPNLU-DGXTUMSLSA-N	344.371	0.547	30	40	ECEB	biogenic,in-vitro
O=C(O)CCc1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O	9636808	ODUIHRQDZAWHPI-VGOFMYFVSA-N	332.276	0.536	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)CCc2ccsc2)CC1	69895890	RHFLUHZQZTWJDE-UHFFFAOYSA-N	333.457	0.964	30	40	ECEB	
Cn1c(NCc2ccccc2-n2ccnc2)c(C#N)c(=O)n(C)c1=O	91506166	MLWFRCXMXMROLE-UHFFFAOYSA-N	336.355	0.753	30	40	ECEB	
C=CCN1C(=O)/C(=C\C(=O)OC)S/C1=N\c1nc[nH]c1C(=O)NC	4817988	REFGNMVHIJPFHQ-XMWGXIJTSA-N	349.372	0.575	30	40	ECEB	
Cc1csc([C@@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCO2)n1	65475102	NJTHLGDCIUNGGU-NSHDSACASA-N	347.400	0.299	30	40	ECEB	
N#CCc1ccc(OCC(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1	71828353	IVPNVPPEGRJENB-UHFFFAOYSA-N	342.355	0.332	30	40	ECEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(C3CC3)CN2)cc1	19959132	ZAGGVHAIOVQXBS-UHFFFAOYSA-N	337.405	0.262	30	40	ECEB	
C[C@@H](NC(=O)N1CCN(c2cc(C#N)ccn2)CC1)c1nncn1C	46962244	IMYSDWBSCBUPCF-GFCCVEGCSA-N	340.391	0.675	30	40	ECEB	
CCCCn1c(CCC(=O)NO)nc2c1c(=O)[nH]c(=O)n2CCC	12576284	CACJCUGWAXXJDN-UHFFFAOYSA-N	337.380	0.534	30	40	ECEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccco1	7979032	MTLOKSWHDCWBPJ-ZBEGNZNMSA-N	335.360	0.996	30	40	ECEB	
COCc1cn([C@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nn1	585149614	CCGYVXRGSABEIU-AWEZNQCLSA-N	347.400	0.932	30	40	ECEB	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@@H]2[C@@H]3N2C)C1=O	100064524	FSJQMPDKDHPEJH-HNOLNTJHSA-N	331.328	0.752	30	40	ECEB	in-vitro
Cc1noc([C@@H](C)N2CCN(CCC(=O)N(CC#N)CC#N)CC2)n1	69370373	TVZVYLUPPFYKTK-CYBMUJFWSA-N	345.407	0.322	30	40	ECEB	
Cn1ccnc1CN1CCN(CC(=O)NC2(C#N)CCCCC2)CC1	69454095	MICUUBVSQSSQIA-UHFFFAOYSA-N	344.463	0.880	30	40	ECEB	
N#Cc1ccccc1N1CCCN(C(=O)C[C@@H]2NC(=O)NC2=O)CC1	65497655	LFKQZZWRAJCDJP-ZDUSSCGKSA-N	341.371	0.195	30	40	ECEB	
Cc1cn2nc(N[C@@H]3CCN(C(=O)c4cc(C#N)cn4C)C3)ccc2n1	576248857	NXPQSGJKPHBZEC-CQSZACIVSA-N	349.398	1.575	30	40	ECEB	
Cc1nc2n(n1)C[C@@H](NC[C@@H](O)COc1ccc(C#N)cc1)CC2	72254077	PUUJBHCQYHCPNQ-LSDHHAIUSA-N	327.388	0.803	30	40	ECEB	
CCn1cc(C#N)c(=O)n(C[C@H](O)COc2ccc(F)cc2)c1=O	28919899	DDKKKGRYWVTHNX-ZDUSSCGKSA-N	333.319	0.481	30	40	ECEB	
CCn1c(=O)[nH]c2cc(C(=O)N3CCO[C@H](C#N)C3)ccc2c1=O	65585013	LTVMIICHSUFMMY-LLVKDONJSA-N	328.328	0.074	30	40	ECEB	
N#Cc1ccnc(N2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)n1	1888853132	XLNQVTPTEUIQIN-GASCZTMLSA-N	333.351	0.970	30	40	ECEB	
C=CCOC[C@@H]1CN(S(=O)(=O)N(C)C)Cc2nnn(CC)c21	2055750635	LGWWSWQZIBRGQV-NSHDSACASA-N	329.426	0.206	30	40	ECEB	
C#Cc1cccc(NC(=O)C(=O)N2CCCN(C(=O)OC)CC2)c1	69971383	VOVZDYNVIAPKNN-UHFFFAOYSA-N	329.356	0.907	30	40	ECEB	
CN1CCC(C#N)(NC(=O)[C@H]2CN(Cc3ccccc3)CCO2)CC1	78869872	MQSIFOQXNYLADN-QGZVFWFLSA-N	342.443	0.992	30	40	ECEB	
C#CCN1CCCC[C@H]1C(=O)NC[C@H](C(C)C)N1CCN(C)CC1	75138064	QDWNDXCLVNCKMW-ZWKOTPCHSA-N	334.508	0.862	30	40	ECEB	
COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CCNCCO	19972731	XGUYMPWVMGGWID-OAHLLOKOSA-N	334.372	0.562	30	40	ECEB	
NC(N)=NC1=NC(=O)[C@@H](CC(=O)Nc2ccc3c(c2)OCO3)S1	12391474	XYIMKWYGLKLQOD-SECBINFHSA-N	335.345	0.015	30	40	ECEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2ccc(O)nn2)CC1	48236037	OQXQWOPLWBEDEW-UHFFFAOYSA-N	340.343	0.882	30	40	ECEB	
C=CCNC(=O)CN1C[C@@H](CC)N(CC(=O)NCC=C)C[C@@H]1CC	72293954	AHXRZNRHRGFSSU-IYBDPMFKSA-N	336.480	0.766	30	40	ECEB	
COc1ccccc1-n1nc(C#N)c(N2CCN(CCO)CC2)n1	256048150	RBUBYTPXGBNMAJ-UHFFFAOYSA-N	328.376	0.262	30	40	ECEB	
CN(Cc1ccccc1)C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	29750043	HFZMEQSUMWXSMA-UHFFFAOYSA-N	338.367	0.875	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)c2cccc(OCC)c2)CC1	69813367	GDZCAPBLHZPYOI-UHFFFAOYSA-N	343.427	0.983	30	40	ECEB	
C[C@](C#N)(NC(=O)COC(=O)Cn1c(=O)oc2ccccc21)C1CC1	4884342	XJGJZWPAGQBRFM-QGZVFWFLSA-N	343.339	0.946	30	40	ECEB	
NS(=O)(=O)C[C@@H]1CCCN1C(O)=Nc1cnn(CC(F)F)c1	330709863	SQOWFVXJBWKTLJ-VIFPVBQESA-N	337.352	0.447	30	40	ECEB	
C/C(=N\OC[C@@H](O)CN1CCOCC1)[C@H]1COc2ccccc2O1	20791684	DNMMGEQEIHMMDT-VAYYJQKSSA-N	336.388	0.912	30	40	ECEB	
C#CCNC(=O)CNC(=O)[C@@H]1CSCN1C(=O)CC(C)(C)C	69809221	RQFNGSVUMPDIQO-NSHDSACASA-N	325.434	0.190	30	40	ECEB	
C=CCN1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101224958	VXOBHIRWZAYFQY-CMRWEHHFSA-N	346.430	0.524	30	40	ECEB	
C[C@H]1CN(C(=O)CN2CCCN(c3ncccc3C#N)CC2)CCO1	71824875	FRLCEXCVMCCUPD-HNNXBMFYSA-N	343.431	0.713	30	40	ECEB	
COC[C@H](/N=C(/O)N1CCOC[C@@H]1[C@@H]1CCC[C@@H]1O)[C@H]1CCCO1	329209642	YLWWNTAWVJGHHK-ARKGTOAJSA-N	342.436	0.956	30	40	ECEB	
N#C[C@@H]1CC[C@H](NC(=O)N2CCC[C@H](CNC(=O)[C@@H]3CCCN3)C2)C1	1616030150	NTSZXGIHOSOPGP-WCVJEAGWSA-N	347.463	0.968	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H](C2CC2)N2CCCC2)CC1	97376281	WDGPWKIIWKVOLE-GOSISDBHSA-N	346.475	0.145	30	40	ECEB	
C=C(Br)CNC(=O)C(=O)Nc1ccc(=O)n(CC)c1	77738592	XFSFIRXUWZICJP-UHFFFAOYSA-N	328.166	0.832	30	40	ECEB	
C=CCn1c(C)cn2c3c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c3nc12	4314168	QHPCEJVTKYIUAL-JTQLQIEISA-N	329.360	0.794	30	40	ECEB	
Cc1noc(C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)n1	53576608	GRJYGUYBZCRMME-UHFFFAOYSA-N	330.348	0.031	30	40	ECEB	
O=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc2c(c1)OCCO2	1876789	RCCMVHGDEJILPB-UHFFFAOYSA-O	343.359	0.350	30	40	ECEB	
C#CCNC(=O)CS(=O)(=O)N1CCN(c2cccc(C)c2)CC1	55127532	ODWDLETVKGQVSI-UHFFFAOYSA-N	335.429	0.196	30	40	ECEB	
COC(=O)[C@@]1(CC(=O)c2ccccn2)N=C(S)NC(=O)[C@@H]1C#N	6384941	STBZXTSHHVPVFP-RTHLEPHNSA-N	332.341	0.122	30	40	ECEB	
CC(=O)ONc1nc(C)c(CCC2OCCO2)c(SC(=N)N)n1	6520427	RLGWIQTYTPKYEP-UHFFFAOYSA-N	341.393	0.966	30	40	ECEB	
CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C[C@@H]21	108529209	IQGPQZJTVBIEKD-GJZGRUSLSA-N	349.412	0.433	30	40	ECEB	
Cn1ccnc1CN1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1	69454365	BTZVOKSYZVQPJO-QGZVFWFLSA-N	330.436	0.346	30	40	ECEB	
CCOC(=O)C(F)(F)C1(O)CCN(c2cncc(C#N)n2)CC1	1615585434	FUGKYGLQCGCLDG-UHFFFAOYSA-N	326.303	0.878	30	40	ECEB	
Oc1nc(N/N=C/c2ccc3c(c2)OCO3)nc(N2CCOCC2)n1	13563043	VOXXKLADOOLITC-LZYBPNLTSA-N	344.331	0.589	30	40	ECEB	
C=CCNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1	11904368	CSMWHMUNDMHWKJ-UHFFFAOYSA-N	330.387	0.217	30	40	ECEB	
C=CCNC(=O)N1C[C@@H]2CN(c3ccc4nnc(CC)n4n3)C[C@H]2C1	1888876283	HXWMJRVQTWAJLN-STQMWFEESA-N	341.419	0.950	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2C[C@@H](F)C[C@H]2CO)CC1	330587602	XGAZGGBLYJHLFJ-KKUMJFAQSA-N	326.416	0.083	30	40	ECEB	
C=CCNC(=O)CN1[C@@H]2CC[C@@H]1c1cnc(N3CCOCC3)nc1C2	100725717	NNDWDVUFPREGRS-CZUORRHYSA-N	343.431	0.677	30	40	ECEB	
N#Cc1ncn(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1	12981821	TVWUCTFBZKMISB-CYBMUJFWSA-N	345.384	0.370	30	40	ECEB	
CCCn1c(N/N=C\c2ccncc2)nc2c1c(=O)n(C)c(=O)n2C	71782641	SCPQNBVADNBQPW-ZDLGFXPLSA-N	341.375	0.685	30	40	ECEB	
Cc1noc([C@H](C)N2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)n1	69392193	CBPZACWIIRTLIV-SJCJKPOMSA-N	346.435	0.865	30	40	ECEB	
C[C@H]1CCCN([C@@H](C)CNC(=O)C(=O)Nc2ccn(CCC#N)n2)C1	86446642	LSBLHWTYUZRSPF-KBPBESRZSA-N	346.435	0.972	30	40	ECEB	
N#Cc1ccnc(N2C[C@@H]3CN(c4ccc5nncn5n4)C[C@H]3C2)n1	1888900875	DKTVAOUWCJKOBT-RYUDHWBXSA-N	333.359	0.359	30	40	ECEB	
O=C1NC(=S)NC(=O)C1=NNc1cccc(Br)c1	6161175	IDQZVEXENZVANI-UHFFFAOYSA-N	327.163	0.748	30	40	ECEB	
C=CCN1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101221645	VXOBHIRWZAYFQY-RFLCHZHXSA-N	346.430	0.524	30	40	ECEB	
Cc1cccn2c(=O)c(/C=N/NC(N)=S)c(N3CCCC3)nc12	3187683	NDHJHBDAJCCNSO-RQZCQDPDSA-N	330.417	0.770	30	40	ECEB	
N#Cc1cccnc1NC[C@@H]1CCN(CC(=O)N2CCOCC2)C1	65496882	CPWJHEYAWMCSGG-AWEZNQCLSA-N	329.404	0.546	30	40	ECEB	
COCCN/C(=N/[C@@H](C)[C@H]1CCCO1)NCCOC[C@@H]1CCCO1	95405743	JOKATXNCNPIDGH-HRCADAONSA-N	343.468	0.931	30	40	ECEB	
Cn1cc([C@H]2C[C@H]2C(=O)NS(=O)(=O)c2cccc(C#N)c2)cn1	69708555	AOFUQIVGPQRSPL-ZIAGYGMSSA-N	330.369	0.900	30	40	ECEB	
CN1CCN(Cc2ccc(Cn3cc(C#N)c(O)nc3=O)cc2)CC1	69161913	IQPGWMLZRFGQTJ-UHFFFAOYSA-N	339.399	0.616	30	40	ECEB	
N#CCN(Cc1ccccc1)C(=O)CCn1cc(S(N)(=O)=O)cn1	65622698	CVCYWSHRUGGWJN-UHFFFAOYSA-N	347.400	0.473	30	40	ECEB	
CCN1C(=O)[C@@H](CC(=O)OC)S/C1=N\c1nc[nH]c1C(=O)NC	4817911	VOHCYLRXDDLNKJ-REWHPJLXSA-N	339.377	0.284	30	40	ECEB	
CC1(C)[C@H](C(=O)O)[C@H]1C(=O)N1CCN(c2ncccc2C#N)CC1	71288917	NWWRNXHBXSFNEA-STQMWFEESA-N	328.372	0.959	30	40	ECEB	
C=CCNC(=S)N1[C@@H](CC(=O)OC)C(=O)N[C@@H]2CCCC[C@@H]21	2213298	IOJSIBHZBCRAPJ-WOPDTQHZSA-N	325.434	0.722	30	40	ECEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C(C)=O)nn1	8300157	MUZFXCVWPHRFPL-KFWWJZLASA-N	331.420	0.836	30	40	ECEB	biogenic,in-vitro
CC(C)(C)[C@@H](O)CN1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)CC1	69626831	QZPNBLNFIZBRLP-YJBOKZPZSA-N	336.480	0.819	30	40	ECEB	
C=CCNC(=O)NC(=O)CSc1n[nH]c(=O)n1Cc1ccccc1	6586558	MYNHQOXXYCKDKL-UHFFFAOYSA-N	347.400	0.724	30	40	ECEB	
COc1ccc([C@@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1OC	55220689	QYCLOXBFDRXWNW-FVQBIDKESA-N	340.339	0.892	30	40	ECEB	
CC1(C)CC(=O)N(CC(=O)[C@@H](C#N)C(=O)NC2CCCCC2)C1=O	101690572	BOTWTGGUTYWHMV-GFCCVEGCSA-N	333.388	0.929	30	40	ECEB	
CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	7216539	YWCVLSMOXBQERW-LBPRGKRZSA-N	328.415	0.756	30	40	ECEB	
O=S1(=O)C[C@@H](O)[C@@H](OS(=O)(=O)c2ccc3ccccc3c2)C1	5380231	UVLCCZAPIPLCCQ-KGLIPLIRSA-N	342.394	0.703	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)[C@H]3CCCN(C(N)=O)C3)CC2)c1	32953814	XMBFTTYTEZHEQQ-AWEZNQCLSA-N	342.403	0.393	30	40	ECEB	
Cn1c(Nc2ccc(N3CCOCC3)cc2)c(C#N)c(=O)n(C)c1=O	12534876	TUBZPMXKJVJENZ-UHFFFAOYSA-N	341.371	0.536	30	40	ECEB	
CS(=O)(=O)NC1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1	10044415	URKMXCSOJMYJCY-UHFFFAOYSA-N	343.430	0.261	30	40	ECEB	
N#Cc1ccc(N2C(=O)[C@@H]3NN=C(C(=O)c4cnccn4)[C@@H]3C2=O)cc1	18124993	BYHZHBASVVATNA-GXTWGEPZSA-N	346.306	0.048	30	40	ECEB	
CCc1nn(CCN2C(=O)NC(C)(C)C2=O)c(=O)c(C#N)c1CC	71882303	MUBGZGQGXCVUSR-UHFFFAOYSA-N	331.376	0.570	30	40	ECEB	
C=CCNC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408702811	CYLQQPBXIHVWFS-NSHDSACASA-N	340.401	0.915	30	40	ECEB	
CS(=O)(=O)N1CCN(C(=O)/C=C/c2ccc(OCC#N)cc2)CC1	29780365	OIYBQBBRIYKFTD-QPJJXVBHSA-N	349.412	0.706	30	40	ECEB	
COc1ccc(CNC(=O)C(=O)Nc2[nH]ncc2C#N)cc1OC	12323888	ZLXOKZRTUSGHTJ-UHFFFAOYSA-N	329.316	0.553	30	40	ECEB	
CN(C(=O)CN1CCO[C@@H](Cn2cncn2)C1)C1(C#N)CCCCC1	70041004	NTVOMHUVHUKXFR-OAHLLOKOSA-N	346.435	0.664	30	40	ECEB	
N#Cc1ccccc1N1CCCN(C(=O)C[C@H]2NC(=O)NC2=O)CC1	65497650	LFKQZZWRAJCDJP-CYBMUJFWSA-N	341.371	0.195	30	40	ECEB	
N#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)c2cccnc2)C1	225490158	SPTXCYFAXRORPC-GFCCVEGCSA-N	345.384	0.975	30	40	ECEB	
C#CCNC(=O)CCNC(=O)c1ccc2c(O)[nH]c(=S)nc2c1	64664534	UDNUUYMGBISQDT-UHFFFAOYSA-N	330.369	0.867	30	40	ECEB	
O=C(NC[N+]12CCO[B-]1(c1ccccc1)OCC2)c1ccccc1O	195792734	YWZQZVZYTKTMMW-UHFFFAOYSA-N	340.188	0.803	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)C[C@H]2CCC[C@@H]2O)CC1	252486011	CLPGGWUBFSEBRY-IKGGRYGDSA-N	336.480	0.772	30	40	ECEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@@H]1c1nc(C(N)=O)no1	583623759	NWRPDHIIYJNZJY-MEBBXXQBSA-N	334.380	0.360	30	40	ECEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)NC(N)=O)S2)cc1	13496930	XTFPHKVUWXRNJE-JYMRLUDQSA-N	349.372	0.202	30	40	ECEB	
CN1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101318967	JHSVQHYZRDAYIE-HAPAKHMDSA-N	340.426	0.792	30	40	ECEB	
Cn1cc([C@@H]2C[C@@H]2C(=O)NS(=O)(=O)c2cccc(C#N)c2)cn1	69708546	AOFUQIVGPQRSPL-KBPBESRZSA-N	330.369	0.900	30	40	ECEB	
COc1cccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)c1	91690407	IYPZAAJEXQJYBJ-UHFFFAOYSA-N	337.339	0.762	30	40	ECEB	
N#Cc1cc(Br)ccc1N1CCN2C(=O)C(=O)NC[C@H]2C1	96501535	AZLLNZQUQKSNCV-NSHDSACASA-N	349.188	0.468	30	40	ECEB	
COCCCCNS(=O)(=O)c1ccc(C#N)cc1NCCO	1615046533	IDUHFYLTJLEIII-UHFFFAOYSA-N	327.406	0.667	30	40	ECEB	
CN(C)c1nc(N/N=C/c2cccc(O)c2)nc(N2CCOCC2)n1	4402304	RJUPGFIPKZKUGV-GZTJUZNOSA-N	343.391	0.926	30	40	ECEB	
CCCCN1C(=O)C(=O)C2=C(C)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213	2192799	HODHUBOSQRYPNL-SJLPKXTDSA-N	345.351	0.237	30	40	ECEB	
N#Cc1ccc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(F)c1	58326889	FSDUDYRRHFOBSU-UHFFFAOYSA-N	330.363	0.968	30	40	ECEB	
CC#CCN1C[C@H](n2ccnn2)[C@H](NC(=O)Cc2cc(C)on2)C1	1069903498	AEJFDLDKAQHXSO-CABCVRRESA-N	328.376	0.182	30	40	ECEB	
C#CC[C@@H](CCOCC[C@H](CC#C)S(=O)(=O)O)S(=O)(=O)O	95079754	HLMFCVJGIVKCNZ-RYUDHWBXSA-N	338.403	0.343	30	40	ECEB	
C=CCN1CC[C@@H](Nc2ccccc2C(=O)NCCNC(C)=O)C1=O	252497591	QKNWALMTCSZLIH-MRXNPFEDSA-N	344.415	0.751	30	40	ECEB	
Cc1csc(=O)n1CCC(=O)OCC(=O)N[C@](C)(C#N)C1CC1	7736937	CWDQSMXVEOEXOK-OAHLLOKOSA-N	337.401	0.960	30	40	ECEB	
C#CCNC(=O)c1ccc(=O)n(CC(=O)NCc2cccs2)c1	68776179	POVXMSVQVDVIRW-UHFFFAOYSA-N	329.381	0.589	30	40	ECEB	
C=CCN1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	13140562	XUOWZDVGVYVYKW-GEHXDECNSA-N	332.403	0.134	30	40	ECEB	
CN(CC(=O)N[C@]1(C)CCS(=O)(=O)C1)Cc1cccc(C#N)c1	26325664	WCDKUFXGSOMVRX-MRXNPFEDSA-N	335.429	0.683	30	40	ECEB	
C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc2[nH]c(=O)[nH]c2c1	44945181	SLPWIGVQZRBRKZ-QMMMGPOBSA-N	340.343	0.298	30	40	ECEB	
C=CCN(CC=C)C(=O)CN1CCC[C@H]([C@]2(C)NC(=O)NC2=O)C1	72300780	JSVODDWEWCWCMJ-GUYCJALGSA-N	334.420	0.497	30	40	ECEB	
CN(c1cc(=O)n2ccccc2n1)C1CN(c2nccnc2C#N)C1	1888870060	FWANRTAFTGJYOG-UHFFFAOYSA-N	333.355	0.681	30	40	ECEB	
CN1CCN(CC#N)C(=O)C12CCN(C(=O)CCc1ccc[nH]1)CC2	1565545266	YQRUBMARDJADIT-UHFFFAOYSA-N	343.431	0.606	30	40	ECEB	
N#CCCNC(=O)CN1CCN(C[C@@H](O)COc2ccccc2)CC1	69744436	SFGIYNWXYPVVIH-MRXNPFEDSA-N	346.431	0.074	30	40	ECEB	
C[C@@H]1CN(C(C)(C)CNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1	12863492	BZSSPMBZEXKCOJ-VXGBXAGGSA-N	349.435	0.255	30	40	ECEB	
COc1ccc(OCCN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)cc1	9690528	QRAZHGVKWZGVIK-UHFFFAOYSA-N	344.371	0.479	30	40	ECEB	
COC(=O)CN(Cc1ccccc1)S(=O)(=O)N(C)CCC#N	66870598	PGYCFJXHBSKGHI-UHFFFAOYSA-N	325.390	0.752	30	40	ECEB	
COCc1cccc(C#Cc2ccc(C(=O)NC[C@@H](O)CO)nc2)c1	1615589923	WPIIEXMNICNOHB-QGZVFWFLSA-N	340.379	0.711	30	40	ECEB	
CNC(=O)NC(=O)[C@@H](C)N1CCN(c2oc(C3CC3)nc2C#N)CC1	96689429	QJGBOYXOOKGVLN-SNVBAGLBSA-N	346.391	0.390	30	40	ECEB	
Cn1c(N2CCO[C@@H](c3ccccc3)C2)c(C#N)c(=O)n(C)c1=O	23888641	AJGHJGYZTAGEME-CQSZACIVSA-N	326.356	0.534	30	40	ECEB	
CN(C)C(=O)CN1CCCN(CC(=O)NC2(C#N)CCCCC2)CC1	24676866	RURNMDBUPMYLOT-UHFFFAOYSA-N	349.479	0.425	30	40	ECEB	
Cn1c(N2CCN(c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O	11490468	QSPPVRZIHXSYIK-UHFFFAOYSA-N	325.372	0.282	30	40	ECEB	
CN(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1	12808065	NLXBTJOQCCPMTR-AWEZNQCLSA-N	327.388	0.670	30	40	ECEB	
C=CCSc1ncnc2c1c(C#N)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4972464	URJJUDXRAIGFMN-LIBKGXAOSA-N	348.384	0.193	30	40	ECEB	
C=CC[C@@H](NC(C)=O)C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1	69741592	JKLUWBAEIUQPRR-HUUCEWRRSA-N	325.453	0.618	30	40	ECEB	
Cc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1Br	4309431	RVIKGIFTIXAYFE-UHFFFAOYSA-N	325.122	0.891	30	40	ECEB	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCc3n[nH]cc3C2)CC1	89268804	XPFFKWIUXKFRKD-MRXNPFEDSA-N	330.436	0.460	30	40	ECEB	
CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccccn1)CC2	96050093	YNJFAKRMEZQZQT-UHFFFAOYSA-N	327.388	0.354	30	40	ECEB	
C[C@H](C#N)CN(C)C(=O)NC[C@@]1(N2CCOCC2)CCSC1	65623623	UJSHIDUADKGQJP-HIFRSBDPSA-N	326.466	0.995	30	40	ECEB	
COCCn1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)OC)c1=O	202757497	LCGKXCODYZQRLU-UHFFFAOYSA-N	337.181	0.581	30	40	ECEB	
COCCNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)c(C#N)c1	32932955	MUCRQDPGKJZHMS-UHFFFAOYSA-N	345.808	0.595	30	40	ECEB	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCOC3(CCC3)C2)CC1	104354964	CKWHMZANFWUTAB-MRXNPFEDSA-N	334.464	0.934	30	40	ECEB	
C=CCNC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2O)CC1	57605276	DUZZGUZMDXWAMS-UHFFFAOYSA-N	339.417	0.903	30	40	ECEB	
O=C1N[C@@H]2CS[C@H](CCCCC(=O)ON3C(=O)CCC3=O)[C@H]2N1	85850875	YMXHPSHLTSZXKH-KKFJDGPESA-N	341.389	0.319	30	40	ECEB	
N#Cc1cccnc1N1CCN(C(=O)c2nccnc2C(=O)O)CC1	61721445	TZMUSYLJLRWDPM-UHFFFAOYSA-N	338.327	0.404	30	40	ECEB	
C=CCNc1nnc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)s1	5783461	BZJHKDDDTZMDJD-QMMMGPOBSA-N	348.475	0.531	30	40	ECEB	
N#Cc1ccc(N2CCC(C(=O)NCCN3CCOCC3)CC2)nc1	45823954	HOPUVMMNFCYEGY-UHFFFAOYSA-N	343.431	0.618	30	40	ECEB	
N#Cc1cccnc1NCCNC(=O)[C@@H]1CC(=O)N(CC2CC2)C1	53219068	MHKCJSVWFKOMRO-CQSZACIVSA-N	327.388	0.740	30	40	ECEB	
CCS(=O)(=O)NCCCN/C(=N/C)NCc1ccccc1C	84811595	GAHQYQYANGHNOE-UHFFFAOYSA-N	326.466	0.989	30	40	ECEB	
C#Cc1cccc(NC(=O)C(=O)N[C@H]2CCCN(CCOC)C2)c1	78602883	IQAUNUIBHGEIPB-INIZCTEOSA-N	329.400	0.833	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)c1	43483295	JQZATOHLNQKZRR-ZDUSSCGKSA-N	334.401	0.037	30	40	ECEB	
CCOC[C@H](O)CN1CCN(C(=O)c2cccc(CC#N)c2)CC1	71881937	JSFUSNJXNDMGHV-QGZVFWFLSA-N	331.416	0.908	30	40	ECEB	
CN(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1cccc(F)c1	28749824	BRMCFWZAVJTIMS-CQSZACIVSA-N	345.378	0.810	30	40	ECEB	
N#CCCNC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1	12686634	SSBIXCDJFWCGPV-UHFFFAOYSA-N	342.446	0.084	30	40	ECEB	
C=CCn1c(S)nc2cc(C(=O)NCCNC(C)=O)ccc2c1=O	36620255	LUHDSSLLQYYCNP-UHFFFAOYSA-N	346.412	0.737	30	40	ECEB	
C=CCNC(=O)CN1[C@H]2CC[C@@H]1c1cnc(N3CCOCC3)nc1C2	19016044	NNDWDVUFPREGRS-XJKSGUPXSA-N	343.431	0.677	30	40	ECEB	
CSc1ncc(C#N)c(N2CCO[C@H](C(=O)N3CCCC3)C2)n1	1889108454	NZCZLTWHBJVLQT-LBPRGKRZSA-N	333.417	0.898	30	40	ECEB	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccccc2CC)CC1	584908774	NCNLJNUKJNXKDR-UHFFFAOYSA-N	349.456	0.305	30	40	ECEB	
C#CCOc1ccc(C(=O)N2CCN3CCS(=O)(=O)C[C@H]3C2)cc1	585087893	ZYELPHWPVKUCDQ-OAHLLOKOSA-N	348.424	0.253	30	40	ECEB	
O=c1[nH]cnc2[nH]c(N/N=C/c3cc4c(cc3[N+](=O)[O-])OCO4)nc12	16383149	CCKFRIHBVFELRP-HQYXKAPLSA-N	343.259	0.729	30	40	ECEB	
N#C/C(=N/Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(N)=O	12374500	MDCVYAWWDSJNGB-AQTBWJFISA-N	335.389	0.638	30	40	ECEB	
N#Cc1c2n(c(=O)n(C[C@H](O)COCc3cccs3)c1=O)CCC2	25236894	XCVFGFJVJOGZDP-NSHDSACASA-N	347.396	0.467	30	40	ECEB	
CN(C)C(=NCc1cccnc1N1CCC[C@H](C(N)=O)C1)N(C)C	97212336	CYPTYNNMHBCRIC-AWEZNQCLSA-N	332.452	0.763	30	40	ECEB	
C=CCNC(=O)C(=O)NCC(=O)NCCN(CC)c1ccccc1C	58282139	PUYMPNKMCUNCIR-UHFFFAOYSA-N	346.431	0.356	30	40	ECEB	
C=CCc1c(COC)nc(N2CCN(C(=O)OCC)CC2)[nH]c1=O	22448698	OFGWWCBNWNKAOO-UHFFFAOYSA-N	336.392	0.923	30	40	ECEB	
C=CCNC(=O)CN1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1	519162012	WZLGTYTWAQVXRM-UHFFFAOYSA-N	331.372	0.445	30	40	ECEB	
N#Cc1ccc(NCC(=O)N2CCCC[C@@H]2CS(N)(=O)=O)cc1	584908140	NAGBFFADIBENJJ-CQSZACIVSA-N	336.417	0.640	30	40	ECEB	
Cc1c(NC(=O)Cn2cnc(C#N)n2)c(=O)n(-c2ccccc2)n1C	14143082	SBMITPGIJUQAPF-UHFFFAOYSA-N	337.343	0.586	30	40	ECEB	
C=CCN1C[C@H](C(=O)O)CN2CCN(Cc3cnn(C)c3)C[C@@H]2C1	306131478	KFSWPMUZUDMSBP-HOTGVXAUSA-N	333.436	0.109	30	40	ECEB	
COC(=O)c1ccc([C@@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc1	55220673	YYAPFCSCMMHXDG-DAXOMENPSA-N	340.339	0.908	30	40	ECEB	
Cc1ccc(S(=O)(=O)OCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])cc1	104804616	UOTXNAKSOUQHAY-UHFFFAOYSA-N	349.277	0.574	30	40	ECEB	
N#Cc1cn(C[C@H]2CN(Cc3ccccc3)CCO2)c(=O)nc1O	58297504	PLMWROZYPZIPBY-OAHLLOKOSA-N	326.356	0.722	30	40	ECEB	
N#Cc1ccccc1OCCN1CCN(CC(=O)NC2CC2)CC1	60465555	JJNDKASCDOSPSC-UHFFFAOYSA-N	328.416	0.833	30	40	ECEB	
CN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C(C)(C)C#N	25397457	WRZWXKOUTPQKKR-UHFFFAOYSA-N	330.300	0.951	30	40	ECEB	
C=CCNC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	17115939	SKKOMHOZOCLOOX-UHFFFAOYSA-N	339.417	0.897	30	40	ECEB	
O=S1(=O)N=C(N(CCO)/N=C/c2cccnc2)c2ccccc21	181107	OOQZRGOIKKKJLE-GZTJUZNOSA-N	330.369	0.859	30	40	ECEB	
C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1F	38109332	ACJOLFXUTSTZEI-NSHDSACASA-N	331.390	0.637	30	40	ECEB	
CCn1c(N/N=C/c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C	4696894	IBKWQYQWYKFQAX-RQZCQDPDSA-N	342.359	0.898	30	40	ECEB	
C#CCN1CCCC[C@@H]1C(=O)N1CCN(Cc2noc(CC)n2)CC1	78912483	VCHDKJLRBOTSBQ-OAHLLOKOSA-N	345.447	0.764	30	40	ECEB	
C=CCNC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	14400126	IGUOCGYSTSGSST-UHFFFAOYSA-N	326.374	0.874	30	40	ECEB	
C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1	3415426	HEXKWUBHIPLQIB-UHFFFAOYSA-N	332.765	0.446	30	40	ECEB	
O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2O[C@H]12)c1ccccc1	4901367	WKMZPURUSZTWHP-FMKGYKFTSA-N	330.296	0.058	30	40	ECEB	
COc1ccc(C)cc1NC(=O)CNC(=O)Cn1cnnc1C#N	53225036	XNFWUXZMUQSMOQ-UHFFFAOYSA-N	328.332	0.222	30	40	ECEB	
Cn1c(NC[C@@H](O)c2ccc(F)cc2F)c(C#N)c(=O)n(C)c1=O	42099207	GPLYIYKFGQXAIT-GFCCVEGCSA-N	336.298	0.379	30	40	ECEB	
COC1(OC)C(C#N)(C#N)[C@]2(C(=O)Nc3ccccc32)C1(OC)OC	982108	AZXRBSJKZFRVPZ-HNNXBMFYSA-N	343.339	0.902	30	40	ECEB	
CCOC(=O)c1c(-c2ccc(N(C)C)cc2)c(C#N)c(=O)n(N)c1N	1398008	MOHRKPHIHLSAFR-UHFFFAOYSA-N	341.371	0.926	30	40	ECEB	
C/C(=N\NC(=N)N)c1ccc(S(=O)(=O)NCc2ccco2)cc1	6944617	KQJBWLUCXKXODC-VCHYOVAHSA-N	335.389	0.965	30	40	ECEB	
C=C(C)CN(CC)C(=O)CN1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1	72300826	QXDRPGMGVFCKLY-SUMWQHHRSA-N	336.436	0.721	30	40	ECEB	
N#CCCn1ncc2c(N3CCC[C@H](N4CCNC4=O)C3)ncnc21	97200010	GKSDXCJWIFKXTC-LBPRGKRZSA-N	340.391	0.734	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(C(=O)c3ncc(OC)cn3)CC[C@@H]2C1	1565549858	HCFZMIWGUQBBMR-UKRRQHHQSA-N	332.404	0.834	30	40	ECEB	
C[C@H](NC(=O)N1CCN(c2cc(C#N)ccn2)CC1)c1nncn1C	46962243	IMYSDWBSCBUPCF-LBPRGKRZSA-N	340.391	0.675	30	40	ECEB	
C[C@@](C#N)(NC(=O)CNC[C@@H]1CCCN1c1cccnn1)C1CC1	72276723	JOFBCXLRCPMDTG-YOEHRIQHSA-N	328.420	0.843	30	40	ECEB	
Cc1cc(C)c(C#N)c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)n1	5642380	SVSCRWJSALDYPS-NSHDSACASA-N	339.442	0.966	30	40	ECEB	
N#Cc1sccc1S(=O)(=O)NCC1(C(=O)O)CCOCC1	593264184	XPAKNPMAMBHMIB-UHFFFAOYSA-N	330.387	0.779	30	40	ECEB	
NC(=O)NC(=O)C[C@@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O	2552138	BDGVYJAWWIKKBN-SGTDNGLHSA-N	345.384	0.858	30	40	ECEB	
COc1ccc(C(=O)/C=C2\Nc3nc(C)cc(=O)n3NC2=O)cc1	101393285	GFSNCVAVBFTCBN-WQLSENKSSA-N	326.312	0.823	30	40	ECEB	
C=CCN1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101224932	XUOWZDVGVYVYKW-ZGRFGGQFSA-N	332.403	0.134	30	40	ECEB	
C=CCNC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CCN(C)CC1	22795741	WPEIJTIXJLRSMU-MRXNPFEDSA-N	348.422	0.533	30	40	ECEB	
CC1(C)Cc2c(C#N)c(OCC(N)=O)nc(N3CCOCC3)c2CO1	44920069	AEYRWMATSPMGMN-UHFFFAOYSA-N	346.387	0.505	30	40	ECEB	
C[C@H]1CN(CCC(=O)N(CC#N)CC#N)CCN1Cc1nccn1C	69455802	OAAKRMHKPDORRK-HNNXBMFYSA-N	343.435	0.192	30	40	ECEB	
C=CCNC(=O)N1C[C@@H]2CN(c3ccc4nnc(CC)n4n3)C[C@@H]2C1	1888876281	HXWMJRVQTWAJLN-BETUJISGSA-N	341.419	0.950	30	40	ECEB	
N#Cc1ccc(N2CCC(C(=O)N3CC[C@@H](C(N)=O)C3)CC2)nc1	53893524	CTOCFRVPEXBPQJ-CQSZACIVSA-N	327.388	0.503	30	40	ECEB	
CCOC(=O)C(/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)OCC	100790060	AVWFYWCHXPAPRA-CXUHLZMHSA-N	342.373	0.779	30	40	ECEB	
C[C@]1(c2ccccn2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O	69557329	RMSZDHQNIHEPNW-MRXNPFEDSA-N	341.371	0.801	30	40	ECEB	
O=C(O)CCNC(=O)C[C@H]1S/C(=N/N=C/c2ccco2)NC1=O	4304654	SZPFTSAGTWSPLR-NEFPKRPYSA-N	338.345	0.182	30	40	ECEB	
CCN1CCC[C@@H]1C/N=C(\NCCOC)NCCS(=O)(=O)CC	84789123	AOCGPMMSGQAWAL-CQSZACIVSA-N	348.513	0.087	30	40	ECEB	
CCc1nnc(N(C)C[C@H](O)CN2CCN(C)CC2)c(C#N)c1CC	95412044	LSMNNPZTVRBBJC-AWEZNQCLSA-N	346.479	0.518	30	40	ECEB	
CN(C(=O)CN1CC[C@](O)(Cn2ccnn2)C1)C1(C#N)CCCCC1	585803752	ZFQWUXDELFCOCK-QGZVFWFLSA-N	346.435	0.400	30	40	ECEB	
CCn1cnc2c(N3CCN(c4nccc(C#N)n4)CC3)ncnc21	1888890483	CGHRGQPYQRNBQI-UHFFFAOYSA-N	335.375	0.834	30	40	ECEB	
C#CCOc1ccc(C(=O)N2CCS(=O)(=O)[C@H]3COCC[C@@H]32)cc1	585088186	OENGNHKNVZSMIZ-HOTGVXAUSA-N	349.408	0.727	30	40	ECEB	
COC(=O)[C@@]1(CC(=O)c2ccc(F)cc2)NC(=S)NC(=O)[C@H]1C#N	6384904	LLULBPPJXYYODX-BMIGLBTASA-N	349.343	0.454	30	40	ECEB	
CNC(=O)[C@@H](C#N)C(=O)c1cccc(S(=O)(=O)NC2CCCC2)c1	102763982	JGHNIDPHIKTREF-AWEZNQCLSA-N	349.412	0.976	30	40	ECEB	
C=CCN1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101224955	VXOBHIRWZAYFQY-WIHULJDFSA-N	346.430	0.524	30	40	ECEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO)c1ccccc1	5218933	PYGPMDZGDKPYNB-VXLYETTFSA-N	342.359	0.252	30	40	ECEB	
Cc1ccc(OC[C@@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1	40493461	QVRHQODMEKDRSZ-ZDUSSCGKSA-N	341.367	0.576	30	40	ECEB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC#N	96193596	SWIDVIWEWBDZKZ-UHFFFAOYSA-N	331.353	0.902	30	40	ECEB	
COc1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1OC	1579446	DKBAGGIUMQKJEB-XNTDXEJSSA-N	337.357	0.650	30	40	ECEB	
C=C(C)Cn1c(N2CCN(CC)CC2)nc2c1c(=O)[nH]c(=O)n2C	551596	KAIRTCIRXCCIBG-UHFFFAOYSA-N	332.408	0.141	30	40	ECEB	
CN(CCCNc1c(C#N)c(=O)n(C)c(=O)n1C)CC(F)(F)F	47272467	YCNVQKQLFADDBO-UHFFFAOYSA-N	333.314	0.252	30	40	ECEB	
C#CC[C@H](NC(=O)COc1ccccc1Br)C(N)=O	95449643	YWIWBSAGPXVXHZ-JTQLQIEISA-N	325.162	0.821	30	40	ECEB	
Cc1nnc(N2CC(NS(=O)(=O)c3ccc(C#N)cc3)C2)s1	1888870142	FWMNQEBGHHNAKA-UHFFFAOYSA-N	335.414	0.885	30	40	ECEB	
COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc4c(c3)OCO4)[C@]12C#N	100196484	PNKPXOCANVHXSM-YUELXQCFSA-N	326.312	0.850	30	40	ECEB	
CC(=O)Nc1ccc([C@@H]2O[C@]2(C(N)=O)C(=O)NCc2ccco2)cc1	4728581	IOMBLHGQKRSTGE-WMLDXEAASA-N	343.339	0.850	30	40	ECEB	
CN(CCN1CCCC1)S(=O)(=O)C[C@H](C#N)C1CCOCC1	1615552975	ZDWLGOXZUXECGT-HNNXBMFYSA-N	329.466	0.910	30	40	ECEB	
C#CCOCCOCCOCCOCCOCCOCCOC	1542984445	GBKVTPUSHXYSNK-UHFFFAOYSA-N	334.409	0.366	30	40	ECEB	
CCCC(=O)[C@H](CC)[C@@]1(C(=O)OC)N=C(S)NC(=O)[C@H]1C#N	5781866	PWHDCODPZMKVHH-ATEUNZGCSA-N	325.390	0.849	30	40	ECEB	
CO[C@@H]1CN(CC(=O)N(C)C2(C#N)CCCCC2)C[C@H]1c1cnn[nH]1	591649532	HQQQXZOZVXNQIY-DZGCQCFKSA-N	346.435	0.904	30	40	ECEB	
N#Cc1csc(C(=O)N[C@H]2CC(=O)N(CCN3CCOCC3)C2)c1	84299654	GAGNUYHFWJWJGU-ZDUSSCGKSA-N	348.428	0.283	30	40	ECEB	
CS(=O)(=O)OC[C@H]1C2CCC(CC2)[C@H]1COS(C)(=O)=O	104135679	OGJFGFYUOBEMRG-CAODYFQJSA-N	326.436	0.991	30	40	ECEB	
COc1cc(C#N)ccc1OCC(=O)N(C)CCN1CCOCC1	69456345	QWILFNYNJWGEFI-UHFFFAOYSA-N	333.388	0.736	30	40	ECEB	
CN1CCN(CCNS(=O)(=O)c2ccc(C#N)cc2F)CC1	195574124	BXIFJHNMMIOJGN-UHFFFAOYSA-N	326.397	0.223	30	40	ECEB	
COc1nn(C)cc1C(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1	225483126	XBOKCNMLJRTWBF-LLVKDONJSA-N	342.359	0.774	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC[C@H]2C[C@H](C)O)CC1	230185718	MBZVZEQGMPFCBX-ULQDDVLXSA-N	336.480	0.914	30	40	ECEB	
CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1	69898650	CDPSWBRPKUWIOP-CABCVRRESA-N	336.436	0.222	30	40	ECEB	
Cn1c(NC[C@H](c2ccco2)N2CCCC2)c(C#N)c(=O)n(C)c1=O	28749759	CWVRAZPZGWCMKM-CYBMUJFWSA-N	343.387	0.798	30	40	ECEB	
Cn1c(N2CC[C@H](CNc3ccccn3)C2)c(C#N)c(=O)n(C)c1=O	97200873	ZYVATGAENRREBG-GFCCVEGCSA-N	340.387	0.289	30	40	ECEB	
N#Cc1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)cccc1-n1cccc1	585092986	XJJFNZXODTZJQJ-ZDUSSCGKSA-N	335.367	0.496	30	40	ECEB	
C#CCN1CCN(c2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])CC1	24990152	XUKHZMVHIAGCNT-UHFFFAOYSA-N	338.389	0.258	30	40	ECEB	
C[C@H](CC#N)NS(=O)(=O)c1cc(F)ccc1NCC(=O)N(C)C	1615046212	FTJJIRRHYUJCIS-SNVBAGLBSA-N	342.396	0.906	30	40	ECEB	
N#CCCN1CCN([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1	100142820	POEKCLAMKHNGAQ-HNNXBMFYSA-N	330.363	0.989	30	40	ECEB	
N#CCc1ccc(OCC(=O)NCC2(C(N)=O)CCOCC2)cc1	65523798	GBIZNRFDNQTZON-UHFFFAOYSA-N	331.372	0.530	30	40	ECEB	
N#Cc1ccc(N2CCC(C(=O)N3CCC[C@H](C(N)=O)C3)CC2)nc1	65529331	ZIVNNJCMIKXGCQ-HNNXBMFYSA-N	341.415	0.894	30	40	ECEB	
N/C(=N\OCC(=O)N[C@H]1CCS(=O)(=O)C1)c1cccc(Cl)c1	40466395	NQBPFGDHCIWWLV-NSHDSACASA-N	345.808	0.280	30	40	ECEB	
Cc1ccc(S(=O)(=O)NCCn2cc(C#N)c(O)nc2=O)s1	585134906	OXWSUUFSXARQIA-UHFFFAOYSA-N	340.386	0.169	30	40	ECEB	
N#Cc1cccc(S(=O)(=O)N[C@@H]2CCC[C@@H]2N2CC[C@@H](O)C2)c1	591633784	SONYMJAPXWFLCB-BMFZPTHFSA-N	335.429	0.824	30	40	ECEB	
CNC(=O)NC(=O)[C@@H](C)N1CCN(c2ccc(C#N)cc2F)CC1	58326980	YHZBOTNYCNLDAR-LLVKDONJSA-N	333.367	0.663	30	40	ECEB	
Cc1cnn(C[C@@H]2CN(CCC(=O)N(CC#N)CC#N)CCO2)c1	69452906	IUQGRRNXDAOSLH-HNNXBMFYSA-N	330.392	0.158	30	40	ECEB	
N#CCCN(C(=O)CCC(=O)NN1CC(=O)NC1=O)c1ccccc1	65523548	BQGYPBQMPAZNQY-UHFFFAOYSA-N	343.343	0.296	30	40	ECEB	
N#CCc1c(C#N)c(N)nc(NCCCN2CCOCC2)c1C#N	25757462	UMAQABSISLBDNX-UHFFFAOYSA-N	325.376	0.607	30	40	ECEB	
COCCN1C(=O)CN(C2CCN(c3cc(C#N)ccn3)CC2)C1=O	1888853096	KDCCXHAXUMEJIP-UHFFFAOYSA-N	343.387	0.833	30	40	ECEB	
CNS(=O)(=O)c1cccc(S(=O)(=O)N(C)C[C@@H](C)C#N)c1	64596098	MQJIVIGNACNTKB-JTQLQIEISA-N	331.419	0.375	30	40	ECEB	
N#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCN(CCO)CC1	256047973	PTFZASSWNSKCIQ-UHFFFAOYSA-N	343.347	0.161	30	40	ECEB	
NC(=S)N/N=C1\C[C@@H](n2nnnc2-c2ccccc2)[C@@H]2CO[C@H]1O2	4601629	VADMSKYWFQXCTI-VETDHQSRSA-N	345.388	0.216	30	40	ECEB	
Cn1c(=O)c2c(ncn2CCCOc2ccc(C#N)cc2)n(C)c1=O	42128806	GEOJHYWGVFXNOK-UHFFFAOYSA-N	339.355	0.774	30	40	ECEB	
COc1cccc2c1OC[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)C2	69518927	YUUMRXBVFWTWJI-LLVKDONJSA-N	342.355	0.380	30	40	ECEB	
Cn1c(N2CCN(CC3CCCCC3)CC2)c(C#N)c(=O)n(C)c1=O	64129157	VUNGVFYVLXHSEF-UHFFFAOYSA-N	345.447	0.658	30	40	ECEB	
COCCN1[C@@H](C)CN(S(=O)(=O)N(C)[C@H](C)CC#N)C[C@H]1C	225753050	NCJSFICILADUEY-MCIONIFRSA-N	332.470	0.506	30	40	ECEB	
C[C@H](NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)c1ccco1	31457972	WEWIWHXFAZMRLT-JTQLQIEISA-N	328.328	0.687	30	40	ECEB	
COC(=O)C1=C(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)n2nnnc2N1	6363228	NBUGTBBOEKVBBN-CQSZACIVSA-N	342.359	0.770	30	40	ECEB	
N#Cc1ccc(N2CCCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)cc1	46848225	XRCDGHMHFQFCLT-AWEZNQCLSA-N	341.371	0.195	30	40	ECEB	
C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1	20503755	CJYQQKKJEKNAAS-HRCADAONSA-N	336.505	0.126	30	40	ECEB	biogenic,in-vitro
N#Cc1ccc(C(=O)N2CSC[C@@H]2C(=O)N2CCOCC2)nc1	95393174	SGRKYYFYOUFAMB-CYBMUJFWSA-N	332.385	0.327	30	40	ECEB	
C=CCNC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1	35307892	IQZGYUKHTIMLEP-UHFFFAOYSA-N	329.447	0.357	30	40	ECEB	
CC(=O)N1CCC[C@H](C(=O)N2CCN(c3cc(C#N)ccn3)CC2)C1	43483116	NBORAHUREUGKDC-INIZCTEOSA-N	341.415	0.860	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O	48324564	GDUGUQUXOJGVLW-UHFFFAOYSA-N	327.296	0.259	30	40	ECEB	
CCn1cc(C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cn1	97202311	YEYDMRXRHNZFET-UHFFFAOYSA-N	342.403	0.556	30	40	ECEB	
Cc1nn(CC(=O)N2CCO[C@@H]3CCCC[C@H]32)c(=O)c(C#N)c1C	53595008	VIYSGSAVPIUESI-HUUCEWRRSA-N	330.388	0.902	30	40	ECEB	
C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCc2ccccc21	25504620	CGAASPGERLGCMC-GFCCVEGCSA-N	339.399	0.819	30	40	ECEB	
Cn1ncc2c(=O)[nH]c(N3CCN(c4cc(C#N)ccn4)CC3)nc21	71186332	ZJWBMWOMILIJJZ-UHFFFAOYSA-N	336.359	0.250	30	40	ECEB	
C=CCN1CCNC(=O)[C@H]1CC(=O)Nc1ccc2c(c1)OCCO2	8570124	ZMMULHWPAWFYOM-CYBMUJFWSA-N	331.372	0.773	30	40	ECEB	
C=CCOc1ccc(C(=O)OCc2nc(N)nc(N)n2)cc1OC	12771326	QUGOWBBRFRDHNF-UHFFFAOYSA-N	331.332	0.966	30	40	ECEB	
O=C1NCCCN1C/C(O)=N/S(=O)(=O)CCc1ccccc1	71803638	LFIWREUPTZPZMF-UHFFFAOYSA-N	325.390	0.931	30	40	ECEB	
C#CCNC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	40549459	QQCWJJIGUJXVHX-UHFFFAOYSA-N	332.385	0.096	30	40	ECEB	
Cc1cc(C)n(C[C@@H](C)CNc2c(C#N)c(=O)n(C)c(=O)n2C)n1	52315573	HDYHRUZJJSHPRO-JTQLQIEISA-N	330.392	0.517	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)CCCn2ccnc2C)CC1	75611231	NZVYHWDBIYVZQS-UHFFFAOYSA-N	345.447	0.255	30	40	ECEB	
COC[C@@H](C)NC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O	69348833	XDDWQRWZWWUBFE-PIGZYNQJSA-N	344.371	0.476	30	40	ECEB	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCOCC23CCC3)CC1	91632487	ZPTWDSPQJLCIRV-MRXNPFEDSA-N	334.464	0.934	30	40	ECEB	
N#Cc1ccc(NC(=O)CN2CCS(=O)(=O)CC2)cc1Cl	58331102	RCRWWLAWINGMGW-UHFFFAOYSA-N	327.793	0.881	30	40	ECEB	
C=CCNS(=O)(=O)c1cccc(C(=O)NCC2OCCCO2)c1	521394029	JMRPFQMKKVLEOK-UHFFFAOYSA-N	340.401	0.644	30	40	ECEB	
Cc1noc(C)c1S(=O)(=O)N1CC[C@H](Oc2nccnc2C#N)C1	225804686	XPRZXKXOXRFZNE-NSHDSACASA-N	349.372	0.795	30	40	ECEB	
N#C[C@@H](c1ccccc1)N1CCN(C(=O)CN2CC[C@H](CO)C2)CC1	91580862	SOLSHSWXSQJRSK-WMZOPIPTSA-N	342.443	0.710	30	40	ECEB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12	6305629	SSFHFZWMHDQLCB-ATNYBXOESA-N	338.319	0.934	30	40	ECEB	
COCCn1c(=C(C#N)C#N)s/c(=C/c2ccc(C)s2)c1=O	6566672	BQXKHGFOEWZYGQ-NTUHNPAUSA-N	331.422	0.953	30	40	ECEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2cnccn2)CC1	6862263	CTPJRJIZHDVIQS-UHFFFAOYSA-N	329.385	0.859	30	40	ECEB	
C=CCN1CC[C@]2(CCCN(S(=O)(=O)c3cn(C)cn3)C2)C1=O	96224046	OVMYSEXCASAJMP-HNNXBMFYSA-N	338.433	0.609	30	40	ECEB	
CC1=C2C(=NC(=O)[C@H](C#N)[C@]23C(=O)Nc2ccc(Cl)cc23)NN1	585145645	NVADNJNHUCJVSF-VFZGTOFNSA-N	327.731	0.990	30	40	ECEB	
COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCc2ccc(C#N)cc2)nn1	1549159135	BFDNFMOOEGGHNE-GVDBMIGSSA-N	343.387	0.214	30	40	ECEB	
NC(=S)N/N=C1\C[C@H](n2nnnc2-c2ccccc2)[C@@H]2CO[C@H]1O2	4601634	VADMSKYWFQXCTI-QZKMCVAUSA-N	345.388	0.216	30	40	ECEB	
CS(=O)(=O)OC[C@@H]1C2CCC(CC2)[C@H]1COS(C)(=O)=O	1744367	OGJFGFYUOBEMRG-KIDURHIOSA-N	326.436	0.991	30	40	ECEB	
COc1ccc(CNC(=S)N/N=C/C(C)=N/NC(N)=S)cc1	100359728	YNIRHPSSFQLUGW-UGPOXXRUSA-N	338.462	0.854	30	40	ECEB	
C#CC[C@@H](NC(=O)c1cnn2cc(Br)cnc12)C(N)=O	91695413	ZOPVUHUAMQNOBE-SECBINFHSA-N	336.149	0.099	30	40	ECEB	
C=CCN1CCN(C)C2(CCN(C(=O)C3CCOCC3)CC2)C1=O	96050076	JZTKJTGFXAQBSY-UHFFFAOYSA-N	335.448	0.734	30	40	ECEB	
C#CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1NC(C)=O	245189438	IBLGKSKAZKNPNR-GQLSEVEHSA-N	347.367	0.341	30	40	ECEB	
CN(C)C(=O)CN1CCCN(CC(=O)Nc2sccc2C#N)CC1	24675629	QDFPXJAFADMKBC-UHFFFAOYSA-N	349.460	0.654	30	40	ECEB	
O=C1C=CC(=O)N1C[C@H]1CC[C@H](C(=O)ON2C(=O)CCC2=O)CC1	100008730	JJAHTWIKCUJRDK-PHIMTYICSA-N	334.328	0.325	30	40	ECEB	
C=CCNC(=O)CSc1nc2ccccc2c(=O)n1CC(=O)OC	17228850	XJICPZYNCXZNDS-UHFFFAOYSA-N	347.396	0.964	30	40	ECEB	
CN(CCCNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1	12542430	MFNDUWJZCBACOK-UHFFFAOYSA-N	327.388	0.894	30	40	ECEB	
CCCn1c(N/N=C/c2ccncc2)nc2c1c(=O)[nH]c(=O)n2C	4137510	NXKLFOFHCMVASZ-RQZCQDPDSA-N	327.348	0.674	30	40	ECEB	
N#CCCn1ncc2c(NC[C@H](O)CN3CCCCC3)ncnc21	65594494	QBBIKDUIIHDWNL-ZDUSSCGKSA-N	329.408	0.999	30	40	ECEB	
N#Cc1ccc(CN2CCCN(C(=O)CCNC(N)=O)CC2)cc1	75862366	OCTWBGPKCSWADI-UHFFFAOYSA-N	329.404	0.651	30	40	ECEB	
Cn1nc(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)ccc1=O	225479596	STNJOMONDVINRG-LLVKDONJSA-N	340.343	0.126	30	40	ECEB	
CS(=O)(=O)N[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@@H]2CCCO[C@H]12	96185891	PFLXMWXATYRRHN-RBSFLKMASA-N	349.412	0.479	30	40	ECEB	
COC[C@@]1(C(N)=O)CCCN1CC(=O)N(C)C1(C#N)CCCCC1	591646956	JNYKGFAVDNOPFM-QGZVFWFLSA-N	336.436	0.638	30	40	ECEB	
Cc1cc(/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c(Cl)cc1Cl	255190001	UIMVECQHTDXIKG-FXUZDJBZSA-N	338.187	0.440	30	40	ECEB	
CN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	575420802	DWCQOMNKEPWHSE-CYBMUJFWSA-N	328.415	0.756	30	40	ECEB	
COc1ccc(C(=O)C2[C@@]3(C#N)C(=O)NC(=O)[C@]23C#N)cc1OC	100243348	IVUCFDUKOWINOW-HOTGVXAUSA-N	325.280	0.193	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(Cc2cnn(-c3ccccc3)n2)c1=O	58179366	WCMTUPKDJHNTPB-UHFFFAOYSA-N	334.339	0.846	30	40	ECEB	
COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1CCNCCO	19972730	XGUYMPWVMGGWID-HNNXBMFYSA-N	334.372	0.562	30	40	ECEB	
C=CCNC(=O)N1C[C@@H]2CN(c3ncnc4c3ncn4C)C[C@H]2C1	1888875846	NMXWWVQERJZQCB-RYUDHWBXSA-N	327.392	0.627	30	40	ECEB	
CCn1cnnc1CNC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	47200826	PTFKVBJJIGXGEO-UHFFFAOYSA-N	328.376	0.724	30	40	ECEB	
C[C@H]1C[C@H](C)CN(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)C1	31455762	KMFUAKQKVRSNGC-RYUDHWBXSA-N	330.388	0.721	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)c2ncoc2C(C)C)CC1	79049298	LEOUIDMXPCIUGW-UHFFFAOYSA-N	332.404	0.695	30	40	ECEB	
CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)NC2(CCSCC2)C1=O	69539021	KGSHJCUHLSKQDN-AWEZNQCLSA-N	338.433	0.858	30	40	ECEB	
C[C@H](C1CC1)N(C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2)C1CC1	77222467	FZJYMEVTBLVXGP-LLVKDONJSA-N	342.399	0.617	30	40	ECEB	
C=CCNC(=O)CN1CCN(c2nccc(C(F)(F)F)n2)CC1	24055321	KGQGNSATHUEYNF-UHFFFAOYSA-N	329.326	0.920	30	40	ECEB	
C=C1C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@@H]1C)[C@H]23	61953205	WRPOYLQBTYIKSB-BWARCXSISA-N	349.383	0.182	30	40	ECEB	
COc1ccccc1N/N=C1/C(=O)NN(C)/C1=N\C(=O)C(F)(F)F	6056726	RDYINHNOGFDWHL-CXQRDLCXSA-N	343.265	0.927	30	40	ECEB	
COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@H]1OS(C)(=O)=O	396135824	GNKNQUQHFOHZES-SNVBAGLBSA-N	339.410	0.961	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCc3ccccc32)C1=O	58232474	SDQBWGHGMXLROU-CYBMUJFWSA-N	327.340	0.767	30	40	ECEB	
CC(C)c1nnc2n1C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2	97199316	VKSYMJNLHSRPOF-SNVBAGLBSA-N	343.391	0.097	30	40	ECEB	
COCCN1CCN(CC(=O)N(C)Cc2cc(C#N)ccc2F)CC1	69893818	WPVZILATIKDPGN-UHFFFAOYSA-N	348.422	0.920	30	40	ECEB	
CCN1CCO[C@@H](CNc2nc(C)cc(C#N)n2)[C@@H]1c1cnn(C)c1	596449638	OMAIRQDXFJCYCH-HOTGVXAUSA-N	341.419	1.264	30	40	ECEB	
COC(=O)C(O/C(C)=N/S(=O)(=O)c1ccc(C)cc1)C(=O)OC	66345869	UZECCYADYCFIFN-XNTDXEJSSA-N	343.357	0.833	30	40	ECEB	
COc1ccc(COC[C@@H](O)Cn2c(=O)c(C#N)cn(C)c2=O)cc1	48262271	QDVRPNFYRDJEDK-AWEZNQCLSA-N	345.355	0.005	30	40	ECEB	
CCc1nn(Cc2nc(N)nc(N(C)C)n2)c(=O)c(C#N)c1CC	71893988	NPOOSUYWACPLKZ-UHFFFAOYSA-N	328.380	0.121	30	40	ECEB	
C=CCN1CC[C@@]2(CCCN(S(=O)(=O)c3cn(C)cn3)C2)C1=O	96224048	OVMYSEXCASAJMP-OAHLLOKOSA-N	338.433	0.609	30	40	ECEB	
COc1nn(C)cc1C(=O)NCC#CCOc1ccccc1C(N)=O	90610546	GNMZEKXBUFNPTC-UHFFFAOYSA-N	342.355	0.340	30	40	ECEB	
N#Cc1cccc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)c1	69490750	YGVYZSGVQDLRDY-HOTGVXAUSA-N	347.440	0.940	30	40	ECEB	
CCCN1CNC(=NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1	19330418	CFFDMOMSGCQHEN-UHFFFAOYSA-N	339.421	0.510	30	40	ECEB	
Cc1cc(C)n(C[C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)n1	69919255	GPHLETGKPDNFSM-ZDUSSCGKSA-N	342.403	0.438	30	40	ECEB	
C=CCN1CCO[C@H]2CN(C(=O)c3cccnc3C(N)=O)CC[C@H]2C1	1565551623	IKZXQRBPHHPRFP-ZFWWWQNUSA-N	344.415	0.529	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cc1	36758238	BQPVRIWXWYBBON-WFASDCNBSA-N	336.413	0.895	30	40	ECEB	
COC(=O)[C@]1(CC(=O)c2ccc(F)cc2)NC(=S)NC(=O)[C@H]1C#N	6385054	LLULBPPJXYYODX-MEBBXXQBSA-N	349.343	0.454	30	40	ECEB	
N#Cc1cccnc1NC[C@@H]1CCN(CCC(=O)N2CCOCC2)C1	65474163	WNFGTZIXIXARIP-HNNXBMFYSA-N	343.431	0.936	30	40	ECEB	
C=CCN(CC=C)C(=O)CN1CCC[C@@H]([C@]2(C)NC(=O)NC2=O)C1	72300778	JSVODDWEWCWCMJ-DYVFJYSZSA-N	334.420	0.497	30	40	ECEB	
CN(C)S(=O)(=O)c1cccc(/C(O)=N/CC(=O)N2CCCO2)c1	331007957	CLODPMXWWOIMGK-UHFFFAOYSA-N	341.389	0.405	30	40	ECEB	
COC(=O)/C(=N/Nc1nc(=S)[nH]n1N)[C@@H](C#N)c1ccccc1	17197149	PHOAREIAKBDYBV-LHEXSIKESA-N	331.361	0.903	30	40	ECEB	
CC(C)[C@H](C#N)NC(=O)CNC(=O)c1c[nH]c2ccccc2c1=O	69652743	ICFJBVNJAXPAPC-AWEZNQCLSA-N	326.356	0.922	30	40	ECEB	
COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)COCc2ccco2)c1	25247020	COUWKLWGXAHFFQ-ZDUSSCGKSA-N	332.312	0.677	30	40	ECEB	
C/C(C[C@H]1C[C@H](COCCOC(C)C)OC1=O)=N/NC(N)=S	36169495	TXOIYQKACBWDQF-ADINIEGLSA-N	331.438	0.959	30	40	ECEB	
O=S1(=O)OCCOS(=O)(=O)C1Cc1nc2ccccc2[nH]1	73313978	KRVRADXBNMEUPR-UHFFFAOYSA-N	332.359	0.138	30	40	ECEB	
COc1cc(/C=N/NC(N)=S)c(OC)cc1/C=N/NC(N)=S	16194727	HOPBNNMMMURXCF-IAGONARPSA-N	340.434	0.038	30	40	ECEB	
COc1cc(/C=N/Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1O	17002423	GKAMDGKJSPGMOZ-FRKPEAEDSA-N	344.331	0.121	30	40	ECEB	
CCN1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101314895	XTRBXVNNAWRUTF-GEHXDECNSA-N	334.419	0.358	30	40	ECEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC[C@H]2CCCO2)cc1	3352500	YQXQKCVPETWUSP-CQSZACIVSA-N	345.355	0.991	30	40	ECEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1	408588490	GKTBVXSTVMICPP-UHFFFAOYSA-N	328.390	0.292	30	40	ECEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O	218128333	HUZYOICKNYJZPZ-VNHYZAJKSA-N	337.353	0.999	30	40	ECEB	
CN1C[C@@H](C(=O)NCC#CCOc2ccc3c(c2)OCO3)CC1=O	90730919	YORIOKFWNXFYTK-LBPRGKRZSA-N	330.340	0.392	30	40	ECEB	
N#Cc1ccc(NC[C@H]2CCN(CC(=O)N3CCOCC3)C2)nc1	65513158	SCGJQDHXAUMCLO-OAHLLOKOSA-N	329.404	0.546	30	40	ECEB	
C=CCN1C(=O)NC(=O)/C(=C\c2cccc(OCC(=O)O)c2)C1=O	2121707	HRRHSCRIUQRBNP-XYOKQWHBSA-N	330.296	0.798	30	40	ECEB	
O=C(O)/C=N/N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O	489752	GFQPNHLYABUHBF-WJXQYMNISA-N	326.312	0.334	30	40	ECEB	
CCN(C[C@H](C)C#N)S(=O)(=O)c1cccc(S(=O)(=O)NC)c1	69414853	MOKNOTWDWGXONX-LLVKDONJSA-N	345.446	0.765	30	40	ECEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	8615783	PKANYMRYFPNEHA-RQZCQDPDSA-N	326.360	0.725	30	40	ECEB	
N#Cc1ccc(C(=O)NCCS(=O)(=O)N2CCSCC2)cc1	71884378	VQAKORIFXRZQMG-UHFFFAOYSA-N	339.442	0.667	30	40	ECEB	
N#Cc1ccc(OC[C@@H](O)CNC[C@@H]2CN(C3CC3)CCO2)cc1	72268774	YNXKRPLRCJBNIB-FUHWJXTLSA-N	331.416	0.751	30	40	ECEB	
N#C[C@H](c1ccccc1)N1CCN(C(=O)CN2CC[C@H](CO)C2)CC1	91580860	SOLSHSWXSQJRSK-FUHWJXTLSA-N	342.443	0.710	30	40	ECEB	
C#CCNC(=O)CNC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1	51585481	PPLHHUZPHAWRNR-UHFFFAOYSA-N	345.327	0.554	30	40	ECEB	
COCCN1CNC(=NS(=O)(=O)c2ccc(Cl)cc2)NC1	19959319	KIEJOGZGILLORU-UHFFFAOYSA-N	332.813	0.441	30	40	ECEB	
Cn1c(=O)c2c(nc(N/N=C\c3ccccc3O)n2C)n(C)c1=O	103539600	ITVKVMVWIJENNI-PXNMLYILSA-N	328.332	0.122	30	40	ECEB	
COC1(OC)C(C#N)(C#N)[C@@]2(C(=O)Nc3ccccc32)C1(OC)OC	4568244	AZXRBSJKZFRVPZ-OAHLLOKOSA-N	343.339	0.902	30	40	ECEB	
N#CCc1ccc(OC[C@@H](O)CN[C@H]2CCc3ncnn3C2)cc1	71876937	WBAKJYUQQOQMKK-GJZGRUSLSA-N	327.388	0.688	30	40	ECEB	
CN1CCN(C[C@@H](O)CN(C)c2ccc([N+](=O)[O-])c(C#N)c2)CC1	97104600	YJFOEGBARKORBD-HNNXBMFYSA-N	333.392	0.511	30	40	ECEB	
CN1C[C@]2(COCC1=O)CN(C(=O)C1(C#N)CCCC1)C[C@H]2N(C)C	1565552687	SOQZHUKGIXZMTQ-RDTXWAMCSA-N	348.447	0.318	30	40	ECEB	
C/C(=C\C(=O)c1c(O)c2ccccc2n(C)c1=O)N[C@H](O)[C@H](C)O	101153899	ORKLWASKKDKZBA-ASMJEQJESA-N	332.356	0.619	30	40	ECEB	
C[C@@H](CNC(=O)Cn1cc(C#N)c(O)nc1=O)Oc1cccc(F)c1	585132083	NZKAXNCKRXKAIN-JTQLQIEISA-N	346.318	0.543	30	40	ECEB	
CNC(=O)NC(=O)CCCN1CCN(c2cc(C#N)ccn2)CC1	58401958	FBTADLQGVGKNEJ-UHFFFAOYSA-N	330.392	0.311	30	40	ECEB	
C=CCNC(=O)Cn1ncn2nc(-c3ccc(OC)cc3)cc2c1=O	36614550	ZNGPYPUUAZXTTR-UHFFFAOYSA-N	339.355	0.869	30	40	ECEB	
C#CCNC(=O)c1ccc(=O)n(CC(=O)NCc2ccccc2F)c1	69629412	HQFSMLJZJVAPFP-UHFFFAOYSA-N	341.342	0.667	30	40	ECEB	
Cn1c(NC[C@@H](O)c2ccc(F)c(F)c2)c(C#N)c(=O)n(C)c1=O	42099019	QZWUCMYKSUPEPO-GFCCVEGCSA-N	336.298	0.379	30	40	ECEB	
CN1CCO[C@@H](C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)C1	81256933	WBLBBPYELYUJPA-QGZVFWFLSA-N	328.416	0.928	30	40	ECEB	
C[C@@H]1CS(=O)(=O)C[C@H]1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	3153973	RCYBIJRNTOMYCJ-LDYMZIIASA-N	335.359	0.733	30	40	ECEB	
CN(C)C(=O)N1CCC(C(=O)NCCNc2ncccc2C#N)CC1	53219424	TVTLGNYSGWRKKQ-UHFFFAOYSA-N	344.419	0.875	30	40	ECEB	
O=C(O)C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccc([N+](=O)[O-])cc1	62716256	HEYDPZPDCKOGNY-SNVBAGLBSA-N	331.284	0.525	30	40	ECEB	
CCOC(=O)[C@@H](CS)NC(=O)c1ccc(CO[N+](=O)[O-])cc1	68606025	QCBNHEGCFPZVPY-LLVKDONJSA-N	328.346	0.986	30	40	ECEB	
C[C@H]1CN(C(=O)CN2CCN(c3cc(C#N)ccn3)CC2)CCO1	96305372	DNBRAOXMOGLMQA-AWEZNQCLSA-N	329.404	0.323	30	40	ECEB	
CC(C)NC(=O)[C@H](C#N)C(=O)c1nc(S(C)(=O)=O)n2ccccc12	103935264	LIRWXRDLENYGEW-SNVBAGLBSA-N	348.384	0.585	30	40	ECEB	
CS(=O)(=O)N1CCC[C@H](NC(=O)COc2ccccc2C#N)C1	58425147	AMOQCBODPHSJRO-ZDUSSCGKSA-N	337.401	0.477	30	40	ECEB	
CCOC(=O)COc1ccccc1/C=N/Nc1nc(=O)c(C)n[nH]1	15015669	OPEOTHCMZCIONX-LZYBPNLTSA-N	331.332	0.861	30	40	ECEB	
C[C@H](C(=O)N1CCCC1)N1CCN(C(=O)c2cc(C#N)c[nH]2)CC1	89420100	FBAZGWHOFIOHIB-CYBMUJFWSA-N	329.404	0.655	30	40	ECEB	
CCN(C[C@@H](C)C#N)C(=O)CNC1=NS(=O)(=O)c2ccccc21	47534223	CMVSHSSSASJGLG-NSHDSACASA-N	334.401	0.733	30	40	ECEB	
Cc1c(C#N)c(=O)n(CC(=O)N2CCC[C@H]3CCCC[C@@H]32)c(=O)n1C	585133025	NYJZCPNSGLBCFA-HIFRSBDPSA-N	344.415	0.908	30	40	ECEB	
CN(CCC#N)S(=O)(=O)N[C@H](c1cnn(C)c1)C1(CO)CCC1	1616034933	WOSWTPNMANXABM-CYBMUJFWSA-N	341.437	0.304	30	40	ECEB	
N#Cc1cnccc1CN1CCC(N2CCS(=O)(=O)CC2)CC1	592097657	JHRUDBDIFOXZAD-UHFFFAOYSA-N	334.445	0.648	30	40	ECEB	
CN(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1cccs1	12798653	XTKBHIMIRIQJCX-NSHDSACASA-N	333.417	0.732	30	40	ECEB	
CCc1ccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)cc1	256048537	UFSULNSIQYKFCO-UHFFFAOYSA-N	326.404	0.816	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)NCCn3ccnc3)CC2)c1	43310700	LMQDIJGQFPUBQO-UHFFFAOYSA-N	325.376	0.682	30	40	ECEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	101310946	IYZUQDVUWLVBFI-GHMKZFAXSA-N	340.426	0.934	30	40	ECEB	
O=C(O)c1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1	3282404	OSKMCGGZIXNWFU-GZTJUZNOSA-N	336.417	0.515	30	40	ECEB	
N#Cc1ccc(N2CCC[C@H](NC(=O)c3n[nH]c(=O)[nH]3)C2)c(F)c1	71890879	ABCQIUQLQPQTEA-JTQLQIEISA-N	330.323	0.508	30	40	ECEB	
CN1CC(=O)N(CCCC(=O)[C@H](C#N)C(=O)NC2CCCCC2)C1=O	78442086	GNWRWWHUGYGLSC-ZDUSSCGKSA-N	348.403	0.818	30	40	ECEB	
CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1cccnc1)CC2	96050091	DIUTXBRSZJJLRJ-UHFFFAOYSA-N	327.388	0.354	30	40	ECEB	
C#CCOc1ccc(C(=O)N2CCS(=O)(=O)[C@@H]3COCC[C@@H]32)cc1	585088188	OENGNHKNVZSMIZ-JKSUJKDBSA-N	349.408	0.727	30	40	ECEB	
CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@@]2(C)C1=O	13385069	GEWLYFZWVLXQME-INIZCTEOSA-N	331.280	0.715	30	40	ECEB	biogenic,in-vitro
O=C(Nc1ccc(Cl)cc1)OCCN1CNC(=N[N+](=O)[O-])NC1	89186	XOLKEVLAYKTSDF-UHFFFAOYSA-N	342.743	0.846	30	40	ECEB	
C=CCSCC(=O)NCC(=O)Nc1cccc2c(=O)[nH]nc(O)c12	51384008	ZMHVIMGNKFRYPN-UHFFFAOYSA-N	348.384	0.603	30	40	ECEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	101310948	IYZUQDVUWLVBFI-PPIUEQTRSA-N	340.426	0.934	30	40	ECEB	
CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	4993175	BRHCZHBZANJODT-OAHLLOKOSA-N	331.372	0.698	30	40	ECEB	
N#Cc1cnc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c(Cl)c1	71908213	AAHMMBQTNAMUBF-GFCCVEGCSA-N	340.836	0.916	30	40	ECEB	
C=C1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@@H]1C)[C@H]23	61953200	WRPOYLQBTYIKSB-TUXNIGETSA-N	349.383	0.182	30	40	ECEB	
C[C@@H]1CS(=O)(=O)C[C@@H]1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	3153975	RCYBIJRNTOMYCJ-KCJUWKMLSA-N	335.359	0.733	30	40	ECEB	
CN1N=C(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CCC1=O	30938321	LRTAGJGHVWEMRO-UHFFFAOYSA-N	326.360	0.210	30	40	ECEB	
CC(=O)c1ccc(N/N=C(/C(=O)N2CCN(C)CC2)C(N)=S)cc1	25175379	GQHNIHTZCOBMNV-XMHGGMMESA-N	347.444	0.717	30	40	ECEB	
CS(=O)(=O)NCCc1ccc(-c2csc(N=C(N)N)n2)s1	29456596	RUVAIAYLDJXDLO-UHFFFAOYSA-N	345.475	0.868	30	40	ECEB	
COCCCN1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1	30874914	SUQPTAOATYAKGH-UHFFFAOYSA-N	330.385	0.317	30	40	ECEB	
N#Cc1ccc(OC[C@H](O)CN2CCO[C@H](Cn3cccn3)C2)cc1	106665390	QRBNSTZXSBPKAA-AEFFLSMTSA-N	342.399	0.895	30	40	ECEB	
C=C1C[C@@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](O)C[C@]57[C@H]2[C@H](O)[C@@H]1[C@H](O)[C@@H]3[C@H]7N4C6	100766917	PIWJSAMCEMZIDO-XWPMBYCQSA-N	329.440	0.764	30	40	ECEB	biogenic
Cn1c(Nc2ccc(N3CCCC3)nc2)c(C#N)c(=O)n(C)c1=O	12790707	HUFVBFTWDYYZBB-UHFFFAOYSA-N	326.360	0.694	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ncccc2O)cc1	9338633	ISPGEPFKANRLGC-UHFFFAOYSA-N	331.353	0.951	30	40	ECEB	
CC[C@@H]1CN(C(=O)CN2CCN(c3cc(C#N)ccn3)CC2)CCO1	71830889	RSOQMMOOCYSXNO-MRXNPFEDSA-N	343.431	0.713	30	40	ECEB	
Cc1nc(C)n(C[C@H]2CN(CC(=O)N[C@@](C)(C#N)C3CC3)CCO2)n1	75132091	QPKAWAAYNAFMSH-WBVHZDCISA-N	346.435	0.404	30	40	ECEB	
N#Cc1ccc(OC[C@H](O)CN2C(=O)N[C@@]3(CCSC3)C2=O)cc1	24096871	UJHAQCAICPQWFR-MLGOLLRUSA-N	347.396	0.725	30	40	ECEB	
N#Cc1ncn(CCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)n1	13005801	YYXDTJXFHOWCMU-UHFFFAOYSA-N	342.315	0.659	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CCOc2cccc([N+](=O)[O-])c2)c1=O	71918112	HXCVHCZCOBBIQX-UHFFFAOYSA-N	330.300	0.889	30	40	ECEB	
N#Cc1nncn1CC(=O)NCC1(N2CCOCC2)CCCCC1	54746978	LZIIXFZWUIPYJB-UHFFFAOYSA-N	332.408	0.301	30	40	ECEB	
CCOc1cc(C#N)ccc1OCC(=O)N1CCN(C[C@H](C)O)CC1	69979064	WABOPVIQVJKYPJ-AWEZNQCLSA-N	347.415	0.861	30	40	ECEB	
C=CCN1CCC(NC(=O)N2CCC[C@H](NS(C)(=O)=O)C2)CC1	71882568	FMRXOMYMWNNAHX-AWEZNQCLSA-N	344.481	0.360	30	40	ECEB	
CN(CCC#N)C(=O)CN1C(=O)N[C@](C)(c2ccccc2F)C1=O	58194676	HRLWBNKWLWHFLH-MRXNPFEDSA-N	332.335	0.965	30	40	ECEB	
N#Cc1cccnc1N1CCN(S(=O)(=O)c2cccnc2)CC1	40511163	JLQOJIZARBQGJO-UHFFFAOYSA-N	329.385	0.859	30	40	ECEB	
C#CCNC(=O)CN(CC(=O)OCC)Cc1ccc(OC)c(OC)c1	72296442	MYEHOWCYJZHSCK-UHFFFAOYSA-N	348.399	0.818	30	40	ECEB	
NC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409405516	ODEFSQHKYLXTGX-GVAFMPQTSA-N	339.351	0.692	30	40	ECEB	
COC(=O)C[C@@H]1C(=O)NCCN1Cc1cn2ccccc2c1C#N	58281593	VRCIEYPSPJPPIK-OAHLLOKOSA-N	326.356	0.674	30	40	ECEB	
CN1CCCC[C@@H]1CN1CCN(S(=O)(=O)N(C)CCC#N)CC1	69657887	YURRLIKRWSJKIJ-OAHLLOKOSA-N	343.497	0.179	30	40	ECEB	
COC(=O)/C(=N\Nc1nc(=S)[nH]n1N)[C@H](C#N)c1ccccc1	8653151	PHOAREIAKBDYBV-LYAZPEITSA-N	331.361	0.903	30	40	ECEB	
Cc1cnn(C[C@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)c1	69950370	AWLSYXXHLZRFBV-GFCCVEGCSA-N	328.376	0.130	30	40	ECEB	
N#Cc1c2n(c(=O)n(CC(=O)NCCc3cccs3)c1=O)CCC2	7836274	CBIZOLZQRNZEDZ-UHFFFAOYSA-N	344.396	0.248	30	40	ECEB	
CN1CCN(C(=O)C2(NC(=O)c3ccc(C#N)cn3)CCCC2)CC1	95394876	AODXYYJXLZBFKL-UHFFFAOYSA-N	341.415	0.770	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)[C@@H]3CC(=O)N(C4CC4)C3)CC2)c1	29640299	FAFXRCHMKWAROY-CQSZACIVSA-N	339.399	0.613	30	40	ECEB	
CC(=O)N1CCN(CCNC(=O)/C=C/c2cccc(C#N)c2)CC1	71847342	FJKXTTSDYQCOOT-AATRIKPKSA-N	326.400	0.852	30	40	ECEB	
C[C@](C#N)(NC(=O)CNC[C@@H]1CCCN1c1cccnn1)C1CC1	72276722	JOFBCXLRCPMDTG-WMLDXEAASA-N	328.420	0.843	30	40	ECEB	
COC[C@@H](C)N/C(=N/CCCN1CCOCC1)NCc1cc[nH]n1	84640350	ARJZOVRFAFYINS-CQSZACIVSA-N	338.456	0.202	30	40	ECEB	
N#Cc1cc(S(=O)(=O)NC[C@@]2(CCO)CCOC2)ccc1F	95443875	BQWBNYOEPZPIDE-CQSZACIVSA-N	328.365	0.765	30	40	ECEB	
N#CCC(=O)N1CCN(CCNS(=O)(=O)c2ccccc2)CC1	579488900	AKTXHVYOXHHAFE-UHFFFAOYSA-N	336.417	0.023	30	40	ECEB	
N#Cc1nnn(-c2nc(N3CCCC3)nc(N3CCCC3)n2)c1N	110892	FNWYZESGIGFOFY-UHFFFAOYSA-N	326.368	0.107	30	40	ECEB	
C[C@@H](OC(=O)CN1C(=O)CCC1=O)C(=O)Nc1ccccc1C#N	24454323	LTKGPZNPUFZBJV-SNVBAGLBSA-N	329.312	0.577	30	40	ECEB	
CS(=O)(=O)N1CCN(CCNc2cccc(F)c2C#N)CC1	58354999	ZOPVJBASIGOVFI-UHFFFAOYSA-N	326.397	0.686	30	40	ECEB	
C#CCNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1	7814492	OPLMJTTZGJVGBY-AWEZNQCLSA-N	330.384	0.844	30	40	ECEB	
N#Cc1ccccc1NC(=O)C(=O)NCC1(N2CCOCC2)CCC1	1775974897	VVYRRQSMAARJLX-UHFFFAOYSA-N	342.399	0.868	30	40	ECEB	
Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)c(C#N)c(=O)n(C)c1=O	29528204	CIGSBHXPCPUNLG-CQSZACIVSA-N	344.346	0.673	30	40	ECEB	
CC(C)C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCCC1	44406506	CDUJOWUNHIKKRZ-ZDUSSCGKSA-N	333.436	0.878	30	40	ECEB	
Cn1cc(C(N)=O)cc1C(=O)NS(=O)(=O)CC1(C#N)CCCC1	95996117	ISYZGDBADNSJFQ-UHFFFAOYSA-N	338.389	0.268	30	40	ECEB	
CCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	222267881	PZFHZTAICXSFGT-YVSFHVDLSA-N	336.493	0.249	30	40	ECEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2nccnc2N)CC1	48235718	RUYCZYHKDVNLHI-UHFFFAOYSA-N	339.359	0.758	30	40	ECEB	
COc1ccc(S(=O)(=O)NCC#CCN2CCOCC2)cc1C	75164937	QLIUGEPKKMDLMM-UHFFFAOYSA-N	338.429	0.618	30	40	ECEB	
COCCN1C[C@H](C(=O)NCCNc2cccc(F)c2C#N)CC1=O	65415485	AOQVRXTWOKXIDT-GFCCVEGCSA-N	348.378	0.720	30	40	ECEB	
C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)c1cnccn1)C2	96076963	BPQIQGUJAKSSMS-SFHVURJKSA-N	343.431	0.800	30	40	ECEB	
Cc1nsc(N2CCN(CC(=O)Nc3nncs3)CC2)c1C#N	283743195	JJWCCVRXDJYSPP-UHFFFAOYSA-N	349.445	0.935	30	40	ECEB	
O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)F	118372367	JTKRNINHVGHDBS-UHFFFAOYSA-N	331.162	0.911	30	40	ECEB	
C=CCSc1ncnc2c1c(C#N)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4972465	URJJUDXRAIGFMN-XDYICZGBSA-N	348.384	0.193	30	40	ECEB	
N#CCCN(CCC#N)C(=O)CSc1nnnn1CC(F)(F)F	58297828	HKNCFUQZLJCOES-UHFFFAOYSA-N	347.326	0.983	30	40	ECEB	
COc1cc(C#N)ccc1OCC(=O)N1CCNC(=O)[C@H]1C(C)C	69893438	XCVPIPVJBZPSST-MRXNPFEDSA-N	331.372	0.929	30	40	ECEB	
CC[C@H](O)CN1CCN(C(=O)COc2ccc(C#N)cc2OC)CC1	69973875	PHHDDAOMFATXKY-HNNXBMFYSA-N	347.415	0.861	30	40	ECEB	
CS(=O)(=O)NC1CCN(C(=O)NCc2ccc(C#N)cc2)CC1	65444319	UAIUDHROGHJLOX-UHFFFAOYSA-N	336.417	0.781	30	40	ECEB	
COCCn1nc(C)c(CNc2c(C#N)c(=O)n(C)c(=O)n2C)c1C	71830479	YTOOFLSYEIJFEN-UHFFFAOYSA-N	346.391	0.028	30	40	ECEB	
C[C@H]1CN(C(=O)CN2CC[C@H](CNc3ccc(C#N)cn3)C2)CCO1	65476420	HRPMWRAJNRUGRL-GOEBONIOSA-N	343.431	0.934	30	40	ECEB	
N#Cc1nccnc1N1CCO[C@H](C(=O)N2CCC(F)(F)CC2)C1	2087127710	IHJFEEMLZSTREE-LBPRGKRZSA-N	337.330	0.811	30	40	ECEB	
CN1/C(=N/C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	13653611	JHSVQHYZRDAYIE-FXPBBYGFSA-N	340.426	0.792	30	40	ECEB	
N#CCCNC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1	6851368	IRJVXEQAVQMDKH-UHFFFAOYSA-N	331.401	0.936	30	40	ECEB	
Cc1cc(C)c(C#N)c(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1	95428409	NSUHBRWZPWSDAW-AWEZNQCLSA-N	334.445	0.879	30	40	ECEB	
CC1=C(NN=C2C(=O)NC(=O)NC2=O)C(=O)[C@@H](c2ccccc2)[C@H]1C	1554504448	UPTWGYWBNAXYTC-GZMMTYOYSA-N	340.339	0.575	30	40	ECEB	
C=CCNC(=O)CN1CCN(Cc2nc3ccc(OC)cc3[nH]2)CC1	44213673	OKDHKMSYZINNFN-UHFFFAOYSA-N	343.431	0.991	30	40	ECEB	
Cc1ccc([C@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)cc1	58278576	KMGCMMMQUUCRFU-HNNXBMFYSA-N	341.415	0.979	30	40	ECEB	
CN(CCC#N)C(=O)CN1CCN(C[C@H](O)c2ccccc2)CC1	69625465	AIFJDYTUUNCFHQ-KRWDZBQOSA-N	330.432	0.710	30	40	ECEB	
CCOC(=O)[C@@H](CS)NC(=O)c1cccc(CO[N+](=O)[O-])c1	68606018	BNOVIFMNVKELTH-LLVKDONJSA-N	328.346	0.986	30	40	ECEB	
CCCCCCCNC(=O)OC[C@@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O	33185480	XPIVOYOQXKNYHA-ZUWCUPBKSA-N	335.397	0.137	30	40	ECEB	
CCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	222267945	PZFHZTAICXSFGT-QAETUUGQSA-N	336.493	0.249	30	40	ECEB	
CCOC(=O)c1cnn(C)c1S(=O)(=O)/N=C(\O)c1ccccn1	36987	IQSRUNGMOKBTDG-UHFFFAOYSA-N	338.345	0.685	30	40	ECEB	
N#Cc1nccnc1N1CCN(c2cc(-n3cccn3)ncn2)CC1	1889147531	CGZWQYGJOJYTEA-UHFFFAOYSA-N	333.359	0.651	30	40	ECEB	
COc1ccc(COC[C@H](O)Cn2c(=O)c(C#N)cn(C)c2=O)cc1	48262273	QDVRPNFYRDJEDK-CQSZACIVSA-N	345.355	0.005	30	40	ECEB	
NC(=O)c1ccc(N/N=C(/C(=O)N2CCCCC2)C(N)=S)cc1	8513634	MWYLSJHPOKXPGX-XDHOZWIPSA-N	333.417	0.852	30	40	ECEB	
Cn1c(NCC[S@@](=O)Cc2ccccc2)c(C#N)c(=O)n(C)c1=O	71893758	DJUHNVHFYVPGRR-DEOSSOPVSA-N	346.412	0.316	30	40	ECEB	
Cc1cnn(C[C@@H]2CCCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)c1	72276483	XVEXVVLQHABIFU-ZDUSSCGKSA-N	342.403	0.520	30	40	ECEB	
CCOc1cccc2c(C)nc(N=C3NCN(CCO)CN3)nc12	19330731	QNEFIPBCNYOSQM-UHFFFAOYSA-N	330.392	0.727	30	40	ECEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCNCCO)cc1	19972726	RXELSZAUQBDHMX-HNNXBMFYSA-N	334.372	0.562	30	40	ECEB	
CCN1C(=O)[C@@H]2[C@H]3O[C@@H]([C@H]4C(c5ccc(C#N)cc5)=NO[C@H]34)[C@@H]2C1=O	103421256	YRDYEXLCOMUXMQ-MCNSTORTSA-N	337.335	0.679	30	40	ECEB	
N#Cc1cccc(CN2CCC(Nc3ccc4nnnn4n3)CC2)c1	593514965	IECLJBSLSHQVMN-UHFFFAOYSA-N	334.387	1.467	30	40	ECEB	
C=CCn1c(N/N=C/c2cccc(O)c2)nc2c1c(=O)[nH]c(=O)n2C	4170006	KTCNMGLWVZDDQH-RQZCQDPDSA-N	340.343	0.761	30	40	ECEB	
C=CCOc1ccc(CNCCNC(=O)c2nonc2N)cc1OC	8471111	RIOJDUVCYFBTNX-UHFFFAOYSA-N	347.375	0.745	30	40	ECEB	
C=CCN(CC=C)C(=O)c1cc(OCC(=O)N2CCOCC2)n(C)n1	57312510	QDERZKXNGZWJHT-UHFFFAOYSA-N	348.403	0.472	30	40	ECEB	
N#CCc1cccc(C(=O)N2CCCC[C@@H]2CNS(N)(=O)=O)c1	521609944	QQALAGRAUHJAEB-CQSZACIVSA-N	336.417	0.540	30	40	ECEB	
C=CCNC(=O)[C@@H]1C[C@H](c2cn(CC)nc2C)NS(=O)(=O)N1C	12130721	CJOXSMVRXWYLKX-OLZOCXBDSA-N	341.437	0.093	30	40	ECEB	
C#CCN1CCC[C@H]1C(=O)Nc1cnn(CCN2CCOCC2)c1	72270398	MLTJSDUYCUWTMR-INIZCTEOSA-N	331.420	0.251	30	40	ECEB	
N=C(N/N=C/c1ccc(-c2ccc(-n3cnnn3)cc2)o1)N[N+](=O)[O-]	2159158	RCWUKMIRTYBPDK-VIZOYTHASA-N	341.291	0.562	30	40	ECEB	
Cc1cc(C)c(C#N)c(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n1	95428408	NSUHBRWZPWSDAW-CQSZACIVSA-N	334.445	0.879	30	40	ECEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2cnsn2)CC1	585148900	LWFUKILBDYEXON-UHFFFAOYSA-N	335.414	0.921	30	40	ECEB	
Cn1c(NCCc2ccc3c(c2)OCO3)c(C#N)c(=O)n(C)c1=O	44893357	WEFZCLORCVAANB-UHFFFAOYSA-N	328.328	0.339	30	40	ECEB	
C=CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)c2ccccc21	6007756	WKEYEADUZFQINL-OAGQMLSPSA-N	325.368	0.637	30	40	ECEB	
N/C(=N/CCCN1CCN(c2ncccn2)CC1)NCC1CCC1	97001233	JGFHEBSXFJUNST-UHFFFAOYSA-N	331.468	0.693	30	40	ECEB	
C[C@@H](CC#N)NS(=O)(=O)c1cc(F)ccc1NCC(=O)N(C)C	1615046211	FTJJIRRHYUJCIS-JTQLQIEISA-N	342.396	0.906	30	40	ECEB	
C=CCNc1nc(NCC(=O)OCC)nc(NCC(=O)OCC)n1	4558128	DFRXGPPBTOIBCW-UHFFFAOYSA-N	338.368	0.420	30	40	ECEB	
CCCCN1C(=O)C(=O)C2=C(C)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213	2192796	HODHUBOSQRYPNL-WMZOPIPTSA-N	345.351	0.237	30	40	ECEB	
C=CCNC(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	5694563	ZUSQGGVMHHDXFH-UHFFFAOYSA-N	349.343	0.890	30	40	ECEB	
C#CC[C@@H](NC(=O)[C@H]1COc2ccc(Br)cc21)C(N)=O	95443595	YIINGHTWYBDION-WDEREUQCSA-N	337.173	0.919	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2C[C@@H]3CCCN3C[C@@H]2C)CC1	195549377	URDBBOCUWCTXQY-BZSNNMDCSA-N	347.507	0.847	30	40	ECEB	
Cc1ccc(C)c(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)c1	256047135	KQQGUHOJIZRDCT-UHFFFAOYSA-N	326.404	0.870	30	40	ECEB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC#N	4286669	NMWAOVSGNYGBED-KWQFWETISA-N	332.765	0.434	30	40	ECEB	
O=C(/C=N/OCC(=O)N1CCOCC1)Nc1ccc([N+](=O)[O-])cc1	6047712	CXTUSYZVYMHUCY-OQLLNIDSSA-N	336.304	0.395	30	40	ECEB	
Cn1cc(C[C@H](NS(=O)(=O)c2cccc(C#N)c2)C(=O)O)cn1	547940443	MQSYGMJDVIWTRD-ZDUSSCGKSA-N	334.357	0.266	30	40	ECEB	
N#Cc1ccc(CN2CCN(C(=O)CO)CC2)c(Br)c1	97233213	AUTVCVDSTFPPOC-UHFFFAOYSA-N	338.205	0.957	30	40	ECEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCNc1cnccn1	46864635	WUMDOHZUSPVZAB-UHFFFAOYSA-N	340.387	0.814	30	40	ECEB	
CCCn1c(N/N=C/c2cccc(O)c2)nc2c1c(=O)[nH]c(=O)n2C	5196627	IQGMHRXGHCDQOE-RQZCQDPDSA-N	342.359	0.985	30	40	ECEB	
Cc1oc(NC(=O)CN2CCO[C@@H](Cn3cncn3)C2)c(C#N)c1C	71876555	BPMRMBLLGGQLDV-CYBMUJFWSA-N	344.375	0.699	30	40	ECEB	
N#Cc1ccc(OCC(=O)NCCn2nc3ccccn3c2=O)cc1	57239665	OQEBTBJZORWHPD-UHFFFAOYSA-N	337.339	0.563	30	40	ECEB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N1CCN(c2ncccc2C#N)CC1	73108363	AANOWCOJRAXZHB-GOEBONIOSA-N	343.431	0.759	30	40	ECEB	
CC(C)[C@@H](C#N)N1CCN(C(=O)Cn2cnc(C#N)c2C#N)CC1	97146108	MJHLKUAEEKKHLR-CQSZACIVSA-N	325.376	0.319	30	40	ECEB	
CCN1C(=O)N[C@@](C)([C@@H]2CCCN(CCn3cc(C#N)cn3)C2)C1=O	95402637	ATXAHYMKPRBKPS-PBHICJAKSA-N	344.419	0.797	30	40	ECEB	
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)C1	21493507	DAGOOZSXSQDFHD-CYBMUJFWSA-N	346.387	0.534	30	40	ECEB	
COc1ccc([C@@]2(C)NC(=O)N(C/C(O)=N/c3ncn[nH]3)C2=O)cc1	23143015	JRLGJHWYFGIRRS-OAHLLOKOSA-N	344.331	0.869	30	40	ECEB	
C=CCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2	24976572	IFOCMKJBTQCOBJ-UHFFFAOYSA-N	340.401	0.771	30	40	ECEB	
Cc1nn(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c(C#N)c1C	7025151	YABJFENKCPCKMM-UHFFFAOYSA-N	340.339	0.777	30	40	ECEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN2CCS(=O)(=O)C[C@H]2C1	521398661	XJDMDIMUZPCHLZ-CYBMUJFWSA-N	336.373	0.385	30	40	ECEB	
C=CCN1/C(=N/C(=O)[C@@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@@H]21	5206192	TWCWBTLUPYOWKA-IUHVTYQASA-N	330.431	0.448	30	40	ECEB	
CS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(Cc3cccc(C#N)c3)C[C@H]12	306139803	UAZFEVXQICKDFO-YESZJQIVSA-N	349.456	0.944	30	40	ECEB	
COCCN1[C@H](C)CN(S(=O)(=O)N(C)[C@H](C)CC#N)C[C@H]1C	225753075	NCJSFICILADUEY-MGPQQGTHSA-N	332.470	0.506	30	40	ECEB	
C[C@@H](CCNC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N)N(C)C	595126026	RXSORNVUVHWQNQ-NSHDSACASA-N	334.424	0.905	30	40	ECEB	
COC(=O)CC/C(=N\NS(=O)(=O)c1ccccc1)C(=O)OC	16189759	MBFNNJZJIBRHMP-SDNWHVSQSA-N	328.346	0.447	30	40	ECEB	
CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	8687090	CTRCWYGGVOETGG-ZOFXXKQRSA-N	347.452	0.697	30	40	ECEB	
CCCc1nn(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)c(=O)o1	97053324	ASKMPLPASRXHTJ-ZDUSSCGKSA-N	335.408	0.481	30	40	ECEB	
CCN1CCN(Cc2ccc(C/N=C(/N)N3CCOCC3)cc2)CC1	97001264	FQEHVUDDBFMGGW-UHFFFAOYSA-N	345.491	0.971	30	40	ECEB	
C=CCNC(=O)CN1CCN(c2cc(NCC3CC3)ncn2)CC1	71913856	RMPXITASISRNEZ-UHFFFAOYSA-N	330.436	0.723	30	40	ECEB	
N#Cc1ccc(NCC(=O)NCCN2CCC3(C2)OCCO3)cc1	585127818	KDRBTLUQDAYUEQ-UHFFFAOYSA-N	330.388	0.535	30	40	ECEB	
Cn1c(N2CCO[C@H](c3ccc(F)cc3)C2)c(C#N)c(=O)n(C)c1=O	29528206	CIGSBHXPCPUNLG-AWEZNQCLSA-N	344.346	0.673	30	40	ECEB	
CCOCCC/N=C(/NC)N1CCN(C(=O)[C@@H]2CCCO2)CC1	75611999	VWJSJQUOJRLVNR-AWEZNQCLSA-N	326.441	0.312	30	40	ECEB	
N/C(=N/OC(=O)CNC(=O)c1cccs1)c1cnn2cccnc12	13644972	SPPKLWUNIMIJGN-UHFFFAOYSA-N	344.356	0.384	30	40	ECEB	
Cc1ccc(OC[C@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1	40493459	QVRHQODMEKDRSZ-CYBMUJFWSA-N	341.367	0.576	30	40	ECEB	
CC(=O)C1=C(O)[C@@]2(C)C(=CC1=O)Oc1c(C(N)=O)c(O)cc(O)c12	100098015	CRQGMNWDTSGKIL-INIZCTEOSA-N	331.280	0.715	30	40	ECEB	biogenic
CCN(C[C@@H](C)C#N)S(=O)(=O)c1cccc(S(=O)(=O)NC)c1	64597735	MOKNOTWDWGXONX-NSHDSACASA-N	345.446	0.765	30	40	ECEB	
Cc1nc(C)n(C[C@H]2CN(CC(=O)NC3(C#N)CCCC3)CCO2)n1	72253410	PZKXHQPSYZOYJX-OAHLLOKOSA-N	346.435	0.548	30	40	ECEB	
CCn1c(=O)[nH]c2cc(C(=O)N(CCC#N)CCC#N)ccc2c1=O	58290662	UNAANBSEQKZDDW-UHFFFAOYSA-N	339.355	0.979	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(Cc2nc3ccccc3c(=O)[nH]2)c1=O	42156868	FUVGWMDIMRJMHG-UHFFFAOYSA-N	335.323	0.501	30	40	ECEB	
C[C@@H](C(=O)NC1CCCC1)N1CCN(c2nccnc2C#N)CC1	69776027	NQWSWFNYCHSJDI-ZDUSSCGKSA-N	328.420	0.918	30	40	ECEB	
Cc1noc([C@H](C)N2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)n1	69392205	CBPZACWIIRTLIV-YVEFUNNKSA-N	346.435	0.865	30	40	ECEB	
N#C[C@@H](c1ccccc1)N1CCN(C(=O)CN2CCC[C@H](O)C2)CC1	71896936	UPZRRJULQGTIGN-ROUUACIJSA-N	342.443	0.852	30	40	ECEB	
O=C(ON1C(=O)CCC1=O)c1cc2cc(F)c(O)c(F)c2oc1=O	87528512	NZYXABPVYJRICY-UHFFFAOYSA-N	339.206	0.998	30	40	ECEB	in-vitro
N#Cc1cccc(S(=O)(=O)N2CCN(c3ccnnc3)CC2)c1	1616034402	KHWHYHDSODAUNM-UHFFFAOYSA-N	329.385	0.859	30	40	ECEB	
COC[C@]1(C(=O)O)CCCN1S(=O)(=O)c1ccc(F)c(C#N)c1	591667242	HDBXCBJRBMJHCP-AWEZNQCLSA-N	342.348	0.952	30	40	ECEB	
CCOC(=O)[C@H](CS)NC(=O)c1cccc(CO[N+](=O)[O-])c1	68606021	BNOVIFMNVKELTH-NSHDSACASA-N	328.346	0.986	30	40	ECEB	
CCOC(=O)CN(CC(=O)NCC#N)Cc1ccc(OC)c(OC)c1	76040361	XMXLXDOGOLLUEG-UHFFFAOYSA-N	349.387	0.709	30	40	ECEB	
CNC(=O)C1CCN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)CC1	23180821	JFBHQVOBBBLKGS-UHFFFAOYSA-N	344.415	0.781	30	40	ECEB	
C#CCNC(=O)CCNS(=O)(=O)c1ccccc1Br	24587594	WCOBDNVATCLMAG-UHFFFAOYSA-N	345.218	0.867	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1	58457634	KHHXSJMYWWHPHA-CYBMUJFWSA-N	340.426	0.898	30	40	ECEB	
C=CCNc1nnc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)s1	5783456	BZJHKDDDTZMDJD-MRVPVSSYSA-N	348.475	0.531	30	40	ECEB	
Cn1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(=O)n(C)c1=O	9338808	BDGONGAMTCVSKF-BLLMUTORSA-N	327.266	0.944	30	40	ECEB	
C[C@@H](CNC(=O)C(=O)Nc1ccn(CCC#N)n1)N1CCC[C@@H](C)C1	86446640	LSBLHWTYUZRSPF-KGLIPLIRSA-N	346.435	0.972	30	40	ECEB	
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@@H]1CCCO1	408707438	AXIRMBYWWWWHQQ-LBPRGKRZSA-N	331.372	0.836	30	40	ECEB	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)/C(=N\NC(N)=S)C1	104044911	VKVVDOGXKPGZPR-RAXLEYEMSA-N	327.391	0.666	30	40	ECEB	
Cc1nn(C)c(C)c1C(=O)N1CC[C@@H](Oc2nccnc2C#N)C1	225802964	URQBTFKQKJVGOB-GFCCVEGCSA-N	326.360	0.992	30	40	ECEB	
CCn1c(N/N=C/c2cccc(O)c2)nc2c1c(=O)[nH]c(=O)n2C	4095267	DSDBEZIPILEUIJ-LZYBPNLTSA-N	328.332	0.595	30	40	ECEB	
CC1(C)NC(=O)N(CCN2CCN(c3ccc(C#N)cn3)CC2)C1=O	71821770	HTWUTWGXZBWLKP-UHFFFAOYSA-N	342.403	0.406	30	40	ECEB	
N/C(=N/CCC(=O)N1CCN(c2ccccn2)CC1)NCC1CCC1	95948356	ZRROZSGJUIMERZ-UHFFFAOYSA-N	344.463	0.825	30	40	ECEB	
N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C3OCCO3)C=C[C@H]2O1	409297491	KSQRPYPPJJFMDB-UHQDVWGKSA-N	338.319	0.744	30	40	ECEB	
COc1c(/C=N\NC(=N)N[N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	408718439	OAZZRGWZADQHNO-WCIBSUBMSA-N	327.213	0.151	30	40	ECEB	
C[C@@H]1CO[C@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccc5c(c4)OCO5)[C@@]23C#N)O1	19933432	MEADOLBGZCLPDE-YZAFNXBQSA-N	338.323	0.992	30	40	ECEB	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)c1	3427981	UWYYLETVVUMXDE-UHFFFAOYSA-N	347.352	0.591	30	40	ECEB	
COCCn1c(N/N=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	4786295	DPHVLWUXUJMEGB-LICLKQGHSA-N	342.359	0.516	30	40	ECEB	
Cc1n[nH]c([C@H]2CN(C[C@H](O)COc3ccc(C#N)cc3)CCO2)n1	76048257	MLOXOPAPYLBDPF-GOEBONIOSA-N	343.387	0.798	30	40	ECEB	
N#C[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)C1CC1	108833678	LFBAVSKWTHSFOW-RDTXWAMCSA-N	338.367	0.798	30	40	ECEB	
N#Cc1c2n(c(=O)n(CCOCCOc3ccccc3)c1=O)CCC2	44966176	WEJKHLXGTNPENV-UHFFFAOYSA-N	341.367	0.923	30	40	ECEB	
C#CCNC(=O)CN1CCCN([C@H](C)C(=O)NC2CCCC2)CC1	71907423	OBBUPLSFFSADII-OAHLLOKOSA-N	334.464	0.191	30	40	ECEB	
CN(CC(=O)NCC#CCN1CCc2ccccc2C1)S(C)(=O)=O	75165050	GXNOMJAZRCJGJX-UHFFFAOYSA-N	349.456	0.056	30	40	ECEB	
C#CCOCCOCCOCCOCCOCCOCCS	205372186	GZTTZIJFOGZVJD-UHFFFAOYSA-N	336.450	0.649	30	40	ECEB	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C)cc1	5157783	DQJKGIAJSCVYEL-DJKKODMXSA-N	342.359	0.805	30	40	ECEB	
C#CCOc1ccc(CCNC(=O)NCCN2CCOCC2)cc1	69351641	PRZQYMDKMBHULT-UHFFFAOYSA-N	331.416	0.873	30	40	ECEB	
Cc1nc(CN(C)[C@H]2CCN(CC(=O)NC3(C#N)CCCC3)C2)no1	95402255	RLWQRKDIMDKJGD-AWEZNQCLSA-N	346.435	0.837	30	40	ECEB	
Cn1cccc(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)c1=O	225479279	QOXXVNLSLFHOMA-GFCCVEGCSA-N	339.355	0.731	30	40	ECEB	
COC1(OC)N=C(N)[C@]2(C#N)[C@@]1(C#N)[C@]21C(=O)N(C)c2ccccc21	33821782	AZHSAFNWLXWSGW-OWCLPIDISA-N	337.339	0.252	30	40	ECEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)CN1CCOCC1	47161642	PHXIJZHNSPHWHH-LBPRGKRZSA-N	346.431	0.633	30	40	ECEB	
CN1N=C(N)C(=N/Nc2cccc(Cl)c2)/C1=N/S(C)(=O)=O	5818830	NYYMWPMKAFRZCX-IVRZWDCSSA-N	328.785	0.684	30	40	ECEB	
C#CCNC(=O)[C@H]1O[C@H](CCN(C)CCc2ccccn2)CC[C@@H]1O	30879209	QXOPIQJZGSIACS-BZSNNMDCSA-N	345.443	0.604	30	40	ECEB	biogenic,in-vitro
COc1ccccc1[C@H](O)CNc1c(C#N)c(=O)n(C)c(=O)n1C	42109767	KBRTZXSDJDEUOD-GFCCVEGCSA-N	330.344	0.110	30	40	ECEB	
COCCN1C(=O)CN(C2CCN(c3ccc(C#N)cn3)CC2)C1=O	1888853115	RTZUNHVLUIXUEF-UHFFFAOYSA-N	343.387	0.833	30	40	ECEB	
C[C@@H]1CCCC[C@@H]1NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	31456538	ROTBGDXVQJVZPB-RISCZKNCSA-N	330.388	0.911	30	40	ECEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCNC(=O)C1	46455193	ICOWBGUDEQCSSV-UHFFFAOYSA-N	326.360	0.109	30	40	ECEB	
NC(=O)COc1ccc(/C=N\c2ccc(S(N)(=O)=O)cc2)cc1	408805778	HNRBYSSXFNNOJF-NVMNQCDNSA-N	333.369	0.949	30	40	ECEB	
Nn1cnnc1N/N=C/c1cc2c(cc1Br)OCO2	6828404	WYWLSJULPVHFII-QLKAYGNNSA-N	325.126	0.929	30	40	ECEB	
C[C@@H](C#N)CN(C)C(=O)NC[C@]1(N2CCOCC2)CCSC1	65623620	UJSHIDUADKGQJP-DZGCQCFKSA-N	326.466	0.995	30	40	ECEB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)OCC#N)C1	16163538	GJVUZEZVZNBNOS-LLVKDONJSA-N	327.362	0.759	30	40	ECEB	
C#CC[C@H](NS(=O)(=O)c1ccc(Br)cc1F)C(N)=O	97097222	KFWPJMZHNURTTN-VIFPVBQESA-N	349.181	0.744	30	40	ECEB	
N#Cc1ccc(C(=O)NCC(=O)NCCC(=O)N2CCCCC2)cc1	69519510	BAVMEJWVCFQNTM-UHFFFAOYSA-N	342.399	0.807	30	40	ECEB	
CCCCCCCCC[N+](C)(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	105016481	PZFHZTAICXSFGT-QBPKDAKJSA-N	336.493	0.249	30	40	ECEB	
C=C1C[C@]23C[C@H]4[C@@H]5[C@]67C[C@@H](O)C[C@@]5(C)CN4[C@@H]6[C@H]2[C@@H](O)[C@H]1[C@@H](O)[C@H]73	100766927	PIWJSAMCEMZIDO-UNTXJTRGSA-N	329.440	0.764	30	40	ECEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)cc1	5185228	KSVGCNBLTFOBAR-RQZCQDPDSA-N	342.359	0.170	30	40	ECEB	
COC(=O)[C@@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1	5719906	IFWBKPCDQOZRDI-LLVKDONJSA-N	331.346	0.431	30	40	ECEB	
C#CCN1CCN(S(=O)(=O)c2ccsc2C(=O)OC)CC1	89404238	FJTCPEPRIGPLOV-UHFFFAOYSA-N	328.415	0.474	30	40	ECEB	
N#Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](C5OCCO5)(O4)[C@@H]3C2=O)cc1	409298910	QFFDLPLNIGRAPD-KHSSZTOVSA-N	338.319	0.744	30	40	ECEB	
CN(C)CCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1	96183651	JLABDVNLBUFUEJ-OKZBNKHCSA-N	342.443	0.968	30	40	ECEB	
N#Cc1ccc(CS(=O)(=O)N[C@@H]2CCC[C@@H]2N2CC[C@@H](O)C2)cc1	591634286	TWBDDLBLFTVPIJ-ZACQAIPSSA-N	349.456	0.965	30	40	ECEB	
CC(C)(O)CNS(=O)(=O)c1ccc(C#N)cc1NCCCO	1615053370	IMOQXKNHQPDBGQ-UHFFFAOYSA-N	327.406	0.402	30	40	ECEB	
CO[C@H]1O[C@@H]2CO[C@@H]([C@@H]1OS(=O)(=O)c1ccc(C)cc1)[C@@H]2O	104052089	SNGVHYGCQOEARP-POQQGIQPSA-N	330.358	0.200	30	40	ECEB	
COC(=O)CNC(=O)[C@H](C)N1CCN(c2cccc(F)c2C#N)CC1	29859952	JTJQSMFDINBFDT-LBPRGKRZSA-N	348.378	0.497	30	40	ECEB	
C[C@H](C(=O)N1CCOCC1)N1CCN(C(=O)C2(C#N)CCCC2)CC1	71893420	SCEZRORKJDAIRG-OAHLLOKOSA-N	348.447	0.462	30	40	ECEB	
C#CCN1CCCN(C(=O)CN2C(=O)COc3ccccc32)CC1	1615623165	GDIZSQLNTNQIMB-UHFFFAOYSA-N	327.384	0.580	30	40	ECEB	
COc1cccc(C[C@H]2C(=O)N/C(=N\C(C)=O)N2C)c1OC(C)=O	5851660	CFGQXVNKVHFFIC-LBPRGKRZSA-N	333.344	0.496	30	40	ECEB	
N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)[C@@]12C[C@H]3C[C@](O)(C1)C[C@@](O)(C3)C2	306121371	GAWUJFVQGSLSSZ-QRJAJWOVSA-N	331.416	0.273	30	40	ECEB	in-vitro
C=CCn1c(C)c(C)n2c3c(=O)n(CC(=O)O)c(=O)n(C)c3nc12	12323727	JZJKQQMWMTVSOO-UHFFFAOYSA-N	331.332	0.037	30	40	ECEB	
CCCCn1c(=O)n(CCC#N)c(=O)c2c1nc(CO)n2CCC	40461230	URQWZWOXZSQSJP-UHFFFAOYSA-N	333.392	0.976	30	40	ECEB	
CC(=O)Nc1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1	20786205	KXUPQHTYYMHHJC-LDADJPATSA-N	349.460	0.775	30	40	ECEB	
O=C(NCc1ccccc1)NCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4O[C@@H]34)[C@H]2C1=O	32874000	BPJGYSNUEXCWAO-KRXYVZHUSA-N	341.367	0.462	30	40	ECEB	
CN1C(=O)C(=O)N(CN2CCN(c3ccc(C#N)cc3F)CC2)C1=O	71792424	XBSGXCZXIWHSDB-UHFFFAOYSA-N	345.334	0.197	30	40	ECEB	
COc1nc(N/N=C(/C)c2nonc2C)nc(N2CCOCC2)n1	13477985	IJUOTAGQXOJOSQ-IUXPMGMMSA-N	334.340	0.244	30	40	ECEB	
Cc1ccn(-c2ccc(N3CCN(c4nccnc4C#N)CC3)nn2)n1	1889139508	HHGZKYMFUBZGNA-UHFFFAOYSA-N	347.386	0.959	30	40	ECEB	
C=CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21	15319309	WKEYEADUZFQINL-QSUJAYFNSA-N	325.368	0.637	30	40	ECEB	
N#Cc1ccccc1S(=O)(=O)N1CC(N2C(=O)CSC2=O)C1	217750338	GDRQOELAWMUYIX-UHFFFAOYSA-N	337.382	0.627	30	40	ECEB	
C#CCNC(=O)CNC(=O)Nc1cc(N2CCOC2=O)ccc1F	51642707	CRJMSSAEVRQYKT-UHFFFAOYSA-N	334.307	0.653	30	40	ECEB	
N#Cc1cc(Br)ccc1N1CCN2C(=O)C(=O)NC[C@@H]2C1	96501534	AZLLNZQUQKSNCV-LLVKDONJSA-N	349.188	0.468	30	40	ECEB	
CCCCCCCCCC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	71788550	UMWKZHPREXJQGR-MUIFIZLQSA-N	349.468	0.021	30	40	ECEB	
COc1ccccc1OCC#CCNC(=O)CN1C(=O)CCC1=O	90610393	ROUJOGTUCLPHPV-UHFFFAOYSA-N	330.340	0.343	30	40	ECEB	
C[C@H]1CCC[C@H](C)N1CC(=O)NCCC(=O)ON1C(=O)CCC1=O	59673525	PTBUVACJFVXQTQ-RYUDHWBXSA-N	339.392	0.363	30	40	ECEB	
C=CCNC(=O)CN1CCN(Cn2nc3ccccn3c2=S)CC1	23249075	FXFYSXXJVLRWHV-UHFFFAOYSA-N	346.460	0.743	30	40	ECEB	
CS(=O)(=O)CCN1CCN(c2nc3c(cc2C#N)CCCC3)CC1	91504146	JBEVZTVZPAZCMG-UHFFFAOYSA-N	348.472	0.999	30	40	ECEB	
COc1cc(C#N)ccc1OCC(=O)NS(=O)(=O)c1cccnc1	69704927	ULCSNXWJBSQUBS-UHFFFAOYSA-N	347.352	0.846	30	40	ECEB	
CC(=O)N1C(=O)/C(=N\NC(N)=S)c2cc(Br)ccc21	5685901	IEJXWEVUNSBXAB-ZROIWOOFSA-N	341.190	0.880	30	40	ECEB	
N#CCCN(C(=O)CSc1nnc(O)[nH]c1=O)c1ccccc1	3221879	IJRSNWBBXOIRPW-UHFFFAOYSA-N	331.357	0.909	30	40	ECEB	
CC(C)n1c(N/N=C/c2cccnc2)nc2c1c(=O)[nH]c(=O)n2C	4137505	WQDJRKHPVQXTMC-CAOOACKPSA-N	327.348	0.845	30	40	ECEB	
N#Cc1cnn(CCNC(=O)C(=O)Nc2cc(F)c(F)c(F)c2)c1	95401111	IDYBDMCFRVHCCQ-UHFFFAOYSA-N	337.261	0.927	30	40	ECEB	
COCCOc1ccc(C#N)cc1NC(=O)N1CCO[C@H](C(=O)O)C1	591353863	MHMTXFDTOXTMFK-AWEZNQCLSA-N	349.343	0.901	30	40	ECEB	
C#CCNC(=O)CCNC(=O)CCN(Cc1ccccc1)C(C)=O	69453853	MONHRIGYOYEYET-UHFFFAOYSA-N	329.400	0.681	30	40	ECEB	
C=CCNC(=O)NC(=O)CN1CCN(c2cccc(F)c2C#N)CC1	32913764	YNAYRDHRJADFHX-UHFFFAOYSA-N	345.378	0.831	30	40	ECEB	
C=CC[S@@](=O)C[C@@H](O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	4026943	LWKOLMADZLFMAF-QNVFKOKPSA-N	336.457	0.563	30	40	ECEB	biogenic
O=C1C=C(O)C=C(O)/C1=C1\C(=O)[C@@H](c2c(O)cc(O)cc2O)[C@H]1O	227241504	MSNCAPFRVXZOPA-IJUARFSTSA-N	332.264	0.594	30	40	ECEB	
C=CCN1C(=O)CO[C@@H]2CN(C(=O)Cc3cccc(OC)c3)C[C@H]21	96246325	WAQMLZUXHUPPRQ-HZPDHXFCSA-N	330.384	0.862	30	40	ECEB	
CC(C)CN1C[C@@H](C(=O)NCCNc2ncccc2C#N)CC1=O	53219027	CFKUUTCXILYSLS-AWEZNQCLSA-N	329.404	0.986	30	40	ECEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1	8298128	SAIAYRLPJPFRSY-ZNMIVQPWSA-N	347.463	0.860	30	40	ECEB	biogenic,in-vitro
C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)NCCC#N)C1=O	31767480	LYKUXJJSVJWDFZ-HNNXBMFYSA-N	336.298	0.762	30	40	ECEB	
CCOC(=O)[C@H]1[C@@]2(C(C)=O)C=Nc3c(C#N)cnn3[C@]12C(=O)OCC	104117231	NRNXBRHPBUYTMC-UVBJJODRSA-N	344.327	0.497	30	40	ECEB	
CN(C)C(=O)N1CCN([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)CC1	65608287	RPMQKGCZOHRFNP-MRXNPFEDSA-N	341.415	0.963	30	40	ECEB	
CC(C)c1nc2n(n1)C[C@@H](NCCC(=O)N(CC#N)CC#N)CC2	71871844	BNDPCGIWGACUHC-ZDUSSCGKSA-N	329.408	0.572	30	40	ECEB	
Cc1c(C#N)nn(-c2ccccc2)c1NC(=O)CN(C)S(C)(=O)=O	585086601	UVCFATKPLKNTRE-UHFFFAOYSA-N	347.400	0.882	30	40	ECEB	
COc1ccc(NC(=O)C(=O)NCCCc2n[nH]c(N)c2C#N)cc1	52835679	QVGUAVUCNRPTNK-UHFFFAOYSA-N	342.359	0.560	30	40	ECEB	
C=CCNS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C	11997658	KUGRZJOKMADEQF-UHFFFAOYSA-N	344.414	0.526	30	40	ECEB	
COc1ccc(-c2noc(=O)n2CC(=O)N(C)CCC#N)cc1OC	58289789	DBDUZZVQMULQRV-UHFFFAOYSA-N	346.343	0.893	30	40	ECEB	
CC1(C)Cc2c(sc(NC(=O)C(=O)NCCCO)c2C#N)CO1	6756801	CKDLDSOYZQQROE-UHFFFAOYSA-N	337.401	0.908	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)c2cccc(COC)c2)CC1	79049210	YGBYEULVWQTCAP-UHFFFAOYSA-N	343.427	0.730	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCc3ccccc3C2)c1=O	10850375	NEAHYRJURVLISJ-UHFFFAOYSA-N	338.367	0.486	30	40	ECEB	
Cn1c(NCc2nc(-c3ccccc3)n[nH]2)c(C#N)c(=O)n(C)c1=O	65502317	SFOWPHFBEIFDJC-UHFFFAOYSA-N	337.343	0.353	30	40	ECEB	
N#Cc1ccc(N2CCN(C(=O)[C@@H]3CC(=O)N(C4CC4)C3)CC2)nc1	65523658	FRCYXTRUKNFCSS-CQSZACIVSA-N	339.399	0.613	30	40	ECEB	
CCOC(=O)/C(C#N)=N\Nc1ccc(S(=O)(=O)NC(C)=O)cc1	17128834	LLGNKONMYLQGCG-VBKFSLOCSA-N	338.345	0.366	30	40	ECEB	
CSc1ncc(C#N)c(N2CCO[C@@H](C(=O)N3CCCC3)C2)n1	1889108453	NZCZLTWHBJVLQT-GFCCVEGCSA-N	333.417	0.898	30	40	ECEB	
C/N=C(/NCCN1CCCS1(=O)=O)NCc1cccc(OC)c1	75611961	AGAPGFIDVNKTPT-UHFFFAOYSA-N	340.449	0.396	30	40	ECEB	
N#CC1(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)CCCCC1	57384316	ZPJARERYQPKFKX-AWEZNQCLSA-N	339.461	0.792	30	40	ECEB	
CN1CCN(c2ncccc2CN/C(N)=N/C[C@H]2CCCO2)CC1	58380021	BMYBCNJFCFGZLT-OAHLLOKOSA-N	332.452	0.417	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)COc2ccc(C)cc2)CC1	69974508	QECHJVHJQSNQIZ-UHFFFAOYSA-N	343.427	0.658	30	40	ECEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NC2CCN(C)CC2)cc1	23421856	JLRTXDMOBBOSPB-UHFFFAOYSA-N	337.445	0.975	30	40	ECEB	
C#CC[C@@H](NC(=O)COc1ccccc1Br)C(N)=O	95449644	YWIWBSAGPXVXHZ-SNVBAGLBSA-N	325.162	0.821	30	40	ECEB	
C=CCC(=O)N1CCc2c(nnn2C)[C@H]1COCCN1CCCC1	96045319	RNTMECQUQZMMLC-OAHLLOKOSA-N	333.436	0.929	30	40	ECEB	
C#CCCOC(=O)NCCN(CCOCCO)C(=O)OCCC#C	585134901	OTVRISQEECTNFZ-UHFFFAOYSA-N	340.376	0.207	30	40	ECEB	
N#CCCN1CCN(c2c(NCc3ccccn3)c(=O)c2=O)CC1	101693725	MIGGFZQOXJDOSX-UHFFFAOYSA-N	325.372	0.325	30	40	ECEB	
CS(=O)(=O)OC[C@@H]1C2[C@H]3C4C5[C@@H]3C([C@H]5[C@H]42)[C@H]1COS(C)(=O)=O	101045086	VFBBYWVUHSRQNA-JBPLGZLUSA-N	348.442	0.169	30	40	ECEB	
CC/N=C(/NCCc1cnn(C)c1C)NC[C@@H](C)N1CCN(C)CC1	97022022	ZUNWQNSFTOBEKZ-OAHLLOKOSA-N	349.527	0.462	30	40	ECEB	
Cn1c(N(Cc2ccco2)C[C@@H]2CCCO2)c(C#N)c(=O)n(C)c1=O	95421586	ZPTKUDFVGLTPOK-ZDUSSCGKSA-N	344.371	0.734	30	40	ECEB	
CC(=O)/C(=C/N1CC(=O)NC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1	5855661	RBZMTAYQPFCXHI-WDZFZDKYSA-N	348.340	0.723	30	40	ECEB	
N#CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O	5602110	KUOVVFZRWSRMNA-UHFFFAOYSA-N	325.346	0.265	30	40	ECEB	
C=CCO[C@@H](C)/C(O)=N/S(=O)(=O)N1CCC(C(=O)OC)CC1	71803594	SAZYAOXVPQWZPO-JTQLQIEISA-N	334.394	0.664	30	40	ECEB	
CN/C(=N/CCOc1ccc(F)cc1F)NCCN1CCOCC1	225451099	JKYPDAAKXLONNN-UHFFFAOYSA-N	342.390	0.841	30	40	ECEB	
O=C(O)/C=N\N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O	12662284	GFQPNHLYABUHBF-YVTAIUNXSA-N	326.312	0.334	30	40	ECEB	biogenic
C#CCn1/c(=N/C(=O)C2CC2)sc2cc(S(N)(=O)=O)ccc21	100875711	JMAYUECPZYMBOX-PEZBUJJGSA-N	335.410	0.821	30	40	ECEB	
C=CCNC(=S)N1[C@H]2CCCC[C@H]2NC(=O)[C@H]1CC(=O)OC	35982647	IOJSIBHZBCRAPJ-GRYCIOLGSA-N	325.434	0.722	30	40	ECEB	
CN1CCCCC/C1=N\CCCn1cnc2c1c(=O)[nH]c(=O)n2C	4094843	NPCMMSMQJZJHKQ-SFQUDFHCSA-N	332.408	0.718	30	40	ECEB	
O=C([C@H]1CCCO1)N1CCN(C/C(O)=N/c2nncs2)CC1	17066613	YJIBKYIEPLMUIW-SNVBAGLBSA-N	325.394	0.449	30	40	ECEB	
COc1ccc(/C(=N\N)[C@H]2C(C#N)(C#N)[C@]2(C#N)C(N)=O)cc1OC	15109736	OUFVGLXJRPNSCO-SJQDVDCTSA-N	338.327	0.025	30	40	ECEB	
COC(=O)[C@]1(CC(=O)c2ccccn2)N=C(S)NC(=O)[C@H]1C#N	6385061	STBZXTSHHVPVFP-XLKFXECMSA-N	332.341	0.122	30	40	ECEB	
CC(=O)N1CCN(C(=O)CCNc2ccc(C#N)cc2[N+](=O)[O-])CC1	69812994	DOXUHRGNEFEJHI-UHFFFAOYSA-N	345.359	0.959	30	40	ECEB	
CC(C)CN1C(=O)C(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O	3377568	JJZBGLSEWDQIEM-UHFFFAOYSA-N	328.328	0.944	30	40	ECEB	
N#Cc1ccc(OCC(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)cc1	72269222	SBKIFVYZGWNQMN-SJORKVTESA-N	329.400	0.995	30	40	ECEB	
C=CCNC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	408705483	GUWHEOYKAGEUTQ-UHFFFAOYSA-N	340.401	0.916	30	40	ECEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1cnn(C)c1	42729833	UXNLDRCLHWYAFC-UHFFFAOYSA-N	327.388	0.888	30	40	ECEB	
Cc1nn(Cc2ccc(S(=O)(=O)N(C)C)o2)c(=O)c(C#N)c1C	40538636	SUIWEXOPLTVNPS-UHFFFAOYSA-N	336.373	0.623	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(C(=O)Cn3ccccc3=O)CC[C@H]2C1	1565550482	BJNKMOBIFYQZEG-JKSUJKDBSA-N	331.416	0.584	30	40	ECEB	
C=CC[C@H](NC(C)=O)C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1	69741584	JKLUWBAEIUQPRR-GJZGRUSLSA-N	325.453	0.618	30	40	ECEB	
Cn1c(N2CCCC[C@@H]2Cn2cccn2)c(C#N)c(=O)n(C)c1=O	69705540	XPXYOXOFTUHDLE-GFCCVEGCSA-N	328.376	0.211	30	40	ECEB	
CNC(=O)NC(=O)[C@H](C)N1CCCN(c2ncccc2C#N)CC1	58147628	NVKIMPLKQACKGK-LBPRGKRZSA-N	330.392	0.309	30	40	ECEB	
Cc1nnc(N2C[C@@H](F)C[C@H]2CNC(=O)c2cc(C#N)cn2C)o1	583621481	QZFIGFZMTHEIEB-RYUDHWBXSA-N	332.339	0.935	30	40	ECEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H](CCO)C(F)F)c1	585087817	UNCUAKVDNCRSCK-GFCCVEGCSA-N	348.371	0.897	30	40	ECEB	
N#CCCN(CCN1CCOCC1)C(=O)Cc1cn2ccccc2n1	69812285	CQLXQKNCJKNWEV-UHFFFAOYSA-N	341.415	0.951	30	40	ECEB	
CCNC(=O)C[C@@H]1S/C(=N\N=C\c2ccc([N+](=O)[O-])o2)NC1=O	16681655	IZSXPIKHIFJTON-RQTLQMQPSA-N	339.333	0.636	30	40	ECEB	
CC1(C)OC[C@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(C)(=O)=O)O1	4428802	CLCAOXSGSHWACR-KJPMQGKISA-N	338.378	0.359	30	40	ECEB	
CC(C)(C)[C@@H](O)CN1CCN(CCC(=O)N(CC#N)CC#N)CC1	69653289	XDSGNWXYXSQLJU-HNNXBMFYSA-N	335.452	0.277	30	40	ECEB	
Cc1nc(C)n(C[C@@H]2CN(CC(=O)NC3(C#N)CCCC3)CCO2)n1	72253409	PZKXHQPSYZOYJX-HNNXBMFYSA-N	346.435	0.548	30	40	ECEB	
C#CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NC(C)=O	72932920	IBLGKSKAZKNPNR-NWCWSAAOSA-N	347.367	0.341	30	40	ECEB	
CN(CC#CCNC(=O)CN(C)S(C)(=O)=O)Cc1ccccc1	75165159	CWWBDQQTTSZYSZ-UHFFFAOYSA-N	337.445	0.129	30	40	ECEB	
C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)c1cc[nH]n1)C2	96229644	SFOYPMXFXXOLAX-KRWDZBQOSA-N	331.420	0.733	30	40	ECEB	
CS(=O)(=O)NC1CCN(c2ncnc3c2cnn3CCC#N)CC1	65577742	RIKUDLPUCFVIIH-UHFFFAOYSA-N	349.420	0.258	30	40	ECEB	
N#CCc1ccc(OC[C@H](O)CN[C@H]2CCc3ncnn3C2)cc1	71876936	WBAKJYUQQOQMKK-LSDHHAIUSA-N	327.388	0.688	30	40	ECEB	
CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)Cc2ccccc21	68918088	OOQUMLYSDLDJPE-UHFFFAOYSA-N	325.372	0.412	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccsc2)c1=O	22284745	BBFOFNTWYDYNHI-UHFFFAOYSA-N	332.385	0.622	30	40	ECEB	
N#C[C@@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)C1CC1	108833677	LFBAVSKWTHSFOW-KDOFPFPSSA-N	338.367	0.798	30	40	ECEB	
C=C1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@H]1C)[C@H]23	61953203	WRPOYLQBTYIKSB-NFBAFPJOSA-N	349.383	0.182	30	40	ECEB	
CC(=O)NCC(=O)N1CCC2(CC1)C(=O)N(CC#N)c1ccccc12	96241409	WALWRTNCUQHGKL-UHFFFAOYSA-N	340.383	0.553	30	40	ECEB	
C=CCN1C[C@H](C(=O)O)CN2CCN(C(=O)c3ccc[nH]3)C[C@H]2C1	248164441	NLEKIOKHMUYMHB-UONOGXRCSA-N	332.404	0.344	30	40	ECEB	
N#Cc1ccnc(N2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3C2)n1	1888853134	XLNQVTPTEUIQIN-HUUCEWRRSA-N	333.351	0.970	30	40	ECEB	
Cc1sc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)c(C#N)c1C	2606368	REUKSNOBYRBSHZ-UHFFFAOYSA-N	337.386	0.739	30	40	ECEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H]1CCS(=O)(=O)C1	44907116	DQWFJFQXFDTLSI-CYBMUJFWSA-N	338.433	0.650	30	40	ECEB	
C#Cc1cccc(NC(=O)C(=O)NC[C@H](C)CN2CCN(C)CC2)c1	96418149	UZXAAIKSYRXBQA-HNNXBMFYSA-N	342.443	0.606	30	40	ECEB	
C[C@H](NC(=O)C[C@H]1S/C(=N/N=C/c2ccco2)NC1=O)C(=O)O	12080350	QCJKXMUQFJCAJK-WDINSDAUSA-N	338.345	0.181	30	40	ECEB	
C/N=C(/NCCCN1CCCS1(=O)=O)NCc1ccccc1F	75611994	BQDIOCYYFMROAC-UHFFFAOYSA-N	342.440	0.916	30	40	ECEB	
N#Cc1cc(Br)cn([C@H]2CCN(CC(=O)O)C2=O)c1=O	596015235	ZNVUTJZDZBXEIT-VIFPVBQESA-N	340.133	0.340	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(Cc2nnnn2-c2ccccc2)c1=O	31458181	FFSZUYYTVPHNTL-UHFFFAOYSA-N	335.327	0.241	30	40	ECEB	
CN(C)S(=O)(=O)N(C)CC(=O)Nc1ccc(C2(C#N)CC2)cc1	225960346	XPRDTABXXJHVRB-UHFFFAOYSA-N	336.417	0.918	30	40	ECEB	
CN(C)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	575420291	AFGZCFRZLRYVCB-LBPRGKRZSA-N	343.430	0.213	30	40	ECEB	
COc1cc(C#N)ccc1OCC(=O)N1CCN(CC(C)(C)O)CC1	69917714	XQUJBFMLQKWEBQ-UHFFFAOYSA-N	347.415	0.861	30	40	ECEB	
COc1cc(C#N)ccc1OCC(=O)NC[C@@H]1CN2CCC[C@H]2CO1	106642320	IZTGULYCSNXOAW-LSDHHAIUSA-N	345.399	0.925	30	40	ECEB	
C[C@@H]1CN(Cc2ccccc2)CCN1/C(O)=N/Cc1nnn(C)n1	330222489	MLVCBXIGHIPYEA-CYBMUJFWSA-N	329.408	0.830	30	40	ECEB	
CCn1cc(CN2CCC3(CC2)C(=O)N(CC#N)CCN3C)cn1	2055812448	ZIDVSQNTPVRZCU-UHFFFAOYSA-N	330.436	0.535	30	40	ECEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C1=O	14009917	LHSTXZRWLZCZLN-YRNVUSSQSA-N	331.328	0.638	30	40	ECEB	
C=CCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2cccs2)C1=O	9314928	ZFCXPLZUSKASRY-AWEZNQCLSA-N	336.373	0.527	30	40	ECEB	
COC[C@H](C)N/C(=N/CCCN1CCOCC1)NCc1cc[nH]n1	84640346	ARJZOVRFAFYINS-AWEZNQCLSA-N	338.456	0.202	30	40	ECEB	
CCOC(=O)N1CCN(C(=O)Cn2ccc(C)c(C#N)c2=O)CC1	95941595	JDMZRNOZCBAZBO-UHFFFAOYSA-N	332.360	0.329	30	40	ECEB	
C#CCNC(=O)[C@@H](C)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1	75146997	MIUPBBQMNGZMQL-GFCCVEGCSA-N	334.351	0.994	30	40	ECEB	
CCCN1CNC(=NS(=O)(=O)c2ccc(OC)c(OC)c2)NC1	40386967	CTPNFEPXBOQFGM-UHFFFAOYSA-N	342.421	0.568	30	40	ECEB	
N#Cc1ncn(CC(=O)Nc2ccc(CN3CCOCC3)cc2)n1	14144243	SQUPLQXLYYSPNT-UHFFFAOYSA-N	326.360	0.621	30	40	ECEB	
CC(=O)/C(=C\N1CC(=O)NC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1	8665297	RBZMTAYQPFCXHI-IZZDOVSWSA-N	348.340	0.723	30	40	ECEB	
Cn1ncc2c(=O)[nH]c(N3CCN(Cc4ccc(C#N)cc4)CC3)nc21	57840756	JZLJYTLTUZQBLX-UHFFFAOYSA-N	349.398	0.850	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2nc(CC)c(C)s2)C1=O	58342482	DXNUAVXOLOTJPV-UHFFFAOYSA-N	336.373	0.929	30	40	ECEB	
N#Cc1cccnc1N1CCCN(C[C@H](O)Cn2cccn2)CC1	67462602	GHKNRMYHJOQMKG-INIZCTEOSA-N	326.404	0.723	30	40	ECEB	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(CC3CC3)CC2)CC1	91540776	KHTZAXBQQNDZLN-GOSISDBHSA-N	347.507	0.706	30	40	ECEB	
C=CCn1c(SCC(=O)NC(=O)NC)nc2onc(C)c2c1=N	19897663	HTEWGBNNZSPYAS-UHFFFAOYSA-N	336.377	0.546	30	40	ECEB	
N#Cc1c(N)cc(N)nc1SCCn1nc2ccccn2c1=O	32815468	RUNXZKZDJOTCTN-UHFFFAOYSA-N	327.373	0.719	30	40	ECEB	
COC(=O)[C@@]1(CC(=O)c2cccs2)N=C(S)NC(=O)[C@H]1C#N	6384915	CTBHQMWMDXUTGT-UHLUBPPHSA-N	337.382	0.788	30	40	ECEB	
COc1cc(C#N)ccc1OCC(=O)N1CCNC(=O)[C@@H]1C(C)C	69893440	XCVPIPVJBZPSST-INIZCTEOSA-N	331.372	0.929	30	40	ECEB	
N#Cc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCCCC2)c1	69490752	YGVYZSGVQDLRDY-HZPDHXFCSA-N	347.440	0.940	30	40	ECEB	
C=CCN(CC(=O)OCC)C(=O)c1ccc(S(=O)(=O)NC)cc1	95441846	RNTJGZMGBJQNOB-UHFFFAOYSA-N	340.401	0.786	30	40	ECEB	
C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)O)C(=O)NC1=S	224335176	CAXCQEZGDPBTMN-DHZHZOJOSA-N	346.364	0.963	30	40	ECEB	
C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2O)C1=O	96517642	GHAJZQFAPMJIII-UHFFFAOYSA-N	339.373	0.597	30	40	ECEB	
C[C@@H](C(=O)Nc1ccccc1C#N)N1CCC[C@@](O)(CC(N)=O)C1	591646776	ZTLLQKVAZXKWQR-YVEFUNNKSA-N	330.388	0.588	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)COCc2ccccc2)CC1	79049261	IAJXPGKTWLTTKH-UHFFFAOYSA-N	343.427	0.487	30	40	ECEB	
O=C(Cn1ccnc1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	10809640	RBRHADCCAUUSFA-UHFFFAOYSA-N	347.400	0.992	30	40	ECEB	
CCOc1ccc(N/N=C(/C(=O)N2CCOCC2)C(N)=S)cc1	8478493	OCOQWFKUAFAMSJ-QGOAFFKASA-N	336.417	0.998	30	40	ECEB	
N#Cc1nc(N)n(CC(=O)NC(=O)NCc2cccs2)c1C#N	95349522	XXTVANOXVLHSFQ-UHFFFAOYSA-N	329.345	0.296	30	40	ECEB	
N#Cc1ccc(NCC(=O)N2CC[C@H](c3cc(O)nc(N)n3)C2)cc1	585129126	YOFSFEBCABDWQV-LBPRGKRZSA-N	338.371	1.064	30	40	ECEB	
CN(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccsc1	26720538	WHWMZIVAAXVRNY-GFCCVEGCSA-N	333.417	0.732	30	40	ECEB	
O=C(NC(=O)c1ccccc1)C(=NO)C(=O)NC(=O)c1ccccc1	2178758	GJULZQBQUVETFH-UHFFFAOYSA-N	339.307	0.730	30	40	ECEB	
C[C@H]1CN(C(C)(C)CNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1	12863510	BZSSPMBZEXKCOJ-TXEJJXNPSA-N	349.435	0.255	30	40	ECEB	
NS(=O)(=O)N1CCCN(CC#Cc2ccc(Cl)cc2)CC1	95964130	DOMKWSQVXLPUAR-UHFFFAOYSA-N	327.837	0.903	30	40	ECEB	
CCn1c(N/N=C\c2ccncc2)nc2c1c(=O)n(C)c(=O)n2C	71782635	NTGKKFBZNHSRIP-MFOYZWKCSA-N	327.348	0.295	30	40	ECEB	
CCc1nc2n(n1)CCC[C@H]2Nc1c(C#N)c(=O)n(C)c(=O)n1C	88755103	AYATZBCHUBJALV-SNVBAGLBSA-N	329.364	0.057	30	40	ECEB	
C=CCN1CCO[C@H]2CN(C(=O)c3cc(C(C)=O)[nH]n3)CC[C@H]2C1	1565551007	INYIYHRQPYGWOE-BBRMVZONSA-N	332.404	0.961	30	40	ECEB	
C=CCN1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101221628	XUOWZDVGVYVYKW-DNFGBECISA-N	332.403	0.134	30	40	ECEB	
CS(=O)(=O)O[C@H]1CN(Cc2ccccc2)C[C@@H]1OS(C)(=O)=O	100019712	XABHJMSICWHIOS-STQMWFEESA-N	349.430	0.192	30	40	ECEB	
O=C(CN1C(=O)CCC1=O)NCC#CCOc1ccc2c(c1)OCO2	90730870	VWOITIQIRWMZFV-UHFFFAOYSA-N	344.323	0.063	30	40	ECEB	
CCn1cc(C#N)c(=O)n(Cc2cc(=O)n3ccc(C)cc3n2)c1=O	31794502	CNGHHSDEULQEIK-UHFFFAOYSA-N	337.339	0.266	30	40	ECEB	
COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccc4c(c3)OCO4)[C@]12C#N	53253902	PNKPXOCANVHXSM-SNPRPXQTSA-N	326.312	0.850	30	40	ECEB	
O=C([C@H]1CC[C@@H]2O[C@@H]2C1)N1CCN(C(=O)[C@@H]2CC[C@H]3O[C@@H]3C2)C1=O	101188246	NLRDETPBHSWRMD-QQOHENMQSA-N	334.372	0.912	30	40	ECEB	
CN(C)/C=C/C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O	4090447	OVPRILQVDIMBAD-AATRIKPKSA-N	340.401	0.671	30	40	ECEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\NC(N)=S)C(=O)NC2=S)cc1	408761651	AJGWEADCWZEZDU-JEHWNMSRSA-N	335.414	0.178	30	40	ECEB	
Cc1csc([C@@H]2COCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)n1	97102776	INMRCTFHJFXSOU-NSHDSACASA-N	347.400	0.299	30	40	ECEB	
O=S(=O)(NCC#CCN1CCOCC1)c1cccc2cccnc12	75164943	JYXKOBBALKULIK-UHFFFAOYSA-N	345.424	0.849	30	40	ECEB	
Cn1nccc1CN1CCN(CC(=O)NC2(C#N)CCCCC2)CC1	1616031137	KGGTWLODQBMKNU-UHFFFAOYSA-N	344.463	0.880	30	40	ECEB	
CCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	584578390	JXLKQDFJNOXCNT-QXKUPLGCSA-N	333.425	0.307	30	40	ECEB	
C=CCN1CCO[C@H]2CN(C(=O)c3cc(C(C)=O)[nH]n3)CC[C@@H]2C1	1565551009	INYIYHRQPYGWOE-CJNGLKHVSA-N	332.404	0.961	30	40	ECEB	
C=C(C)Cn1c(Sc2nncn2C)nc2c1c(O)nc(=O)n2C	1772765506	FHFLHMBQYLKOEH-UHFFFAOYSA-N	333.377	0.691	30	40	ECEB	
Cc1nc(CN2CCCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)no1	75603144	GHTWQVQHPVFCRP-KRWDZBQOSA-N	346.435	0.694	30	40	ECEB	
C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)c1cc[nH]n1)C2	96229645	SFOYPMXFXXOLAX-QGZVFWFLSA-N	331.420	0.733	30	40	ECEB	
O=c1cc(/C(O)=N/N=C/c2c(Cl)nc3ccccn23)[nH]c(=O)[nH]1	3188134	HKGKBLAPVKFLFP-GIDUJCDVSA-N	332.707	0.703	30	40	ECEB	
C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCc2ccccc21	25504616	CGAASPGERLGCMC-LBPRGKRZSA-N	339.399	0.819	30	40	ECEB	
C[C@@H]1CN(CCC(=O)N(CC#N)CC#N)CCN1Cc1nccn1C	69455799	OAAKRMHKPDORRK-OAHLLOKOSA-N	343.435	0.192	30	40	ECEB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)OCC#N)C1	16163539	GJVUZEZVZNBNOS-NSHDSACASA-N	327.362	0.759	30	40	ECEB	
COc1cc(/C=N/Nc2nncn2N)cc(Br)c1O	408720429	OMOFGHQCDPLISU-YIXHJXPBSA-N	327.142	0.915	30	40	ECEB	
C=CCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C1	96183256	SLQNKYHIIRABES-QWHCGFSZSA-N	326.422	0.070	30	40	ECEB	
N#Cc1ccc(C(=O)N2CSC[C@H]2C(=O)N2CCOCC2)nc1	95393175	SGRKYYFYOUFAMB-ZDUSSCGKSA-N	332.385	0.327	30	40	ECEB	
C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)O)c2)C(=O)NC1=S	12379070	MQVKMHIMJSOCEH-XYOKQWHBSA-N	346.364	0.963	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)NCc2ccc(F)cc2)c1=O	29750098	RMYGADMMYWHUDA-UHFFFAOYSA-N	342.330	0.672	30	40	ECEB	
C=CCc1ccc(OC[C@@H](O)CN(CCO)CCO)c(OC)c1	2686816	OFXJOVMIRUXTKK-HNNXBMFYSA-N	325.405	0.450	30	40	ECEB	
CCn1cc(C#N)c(=O)n(Cc2cc(=O)n3c(C)csc3n2)c1=O	10852583	ZQWSQNALLWATKQ-UHFFFAOYSA-N	343.368	0.328	30	40	ECEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN2CCS(=O)(=O)C[C@@H]2C1	521398662	XJDMDIMUZPCHLZ-ZDUSSCGKSA-N	336.373	0.385	30	40	ECEB	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N1CCC(CS(N)(=O)=O)CC1	252500141	SNPQKSUSDSSIHH-KBPBESRZSA-N	345.465	0.678	30	40	ECEB	
C=CCN1CC[C@]2(CN(C(=O)Cn3ccccc3=O)C[C@H]2C)C1=O	1614935088	OGRXDRDHVCCCCR-RDTXWAMCSA-N	329.400	0.731	30	40	ECEB	
CC(=O)Nc1ccc(/N=C(\C)c2c(O)n(C)c(=O)n(C)c2=O)cc1	101498028	LZCVMYWQQSZSOD-RQZCQDPDSA-N	330.344	0.889	30	40	ECEB	
C=CCNC(=O)CN1CCN(C(=O)[C@@](C)(OC)c2ccccc2)CC1	69390953	FJOKZDSEJMFDIH-IBGZPJMESA-N	345.443	0.995	30	40	ECEB	
Cc1ccn(Cc2nnc3n(C)c(=O)c4ccccc4n23)c(=O)c1C#N	97141184	QJWJBARYFUURNL-UHFFFAOYSA-N	346.350	0.971	30	40	ECEB	
CN(C)S(=O)(=O)N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	24694580	YODDLONGVUDJEU-UHFFFAOYSA-N	337.405	0.514	30	40	ECEB	
C#CCOc1ccc(CCNC(=O)NC[C@H]2CN(C)CCN2C)cc1	106850892	SCOPCXGWHASETQ-KRWDZBQOSA-N	344.459	0.786	30	40	ECEB	
N#Cc1cc(Br)cn([C@@H]2CCN(CC(=O)O)C2=O)c1=O	596015232	ZNVUTJZDZBXEIT-SECBINFHSA-N	340.133	0.340	30	40	ECEB	
C#CCCN1CCN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1	58192714	WBICNMFUZOUKSP-UHFFFAOYSA-N	349.456	0.718	30	40	ECEB	
CN(Cc1ccc2c(c1)OCCO2)c1c(C#N)c(=O)n(C)c(=O)n1C	14200319	HXMHMHFVBHDIKA-UHFFFAOYSA-N	342.355	0.363	30	40	ECEB	
C#CCOc1ccc(CCNC(=O)NC[C@@H]2CN(C)CCN2C)cc1	71897744	SCOPCXGWHASETQ-QGZVFWFLSA-N	344.459	0.786	30	40	ECEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CN(C)C)nn1	3838665	WZSANZCKVOMYFH-UAGQMJEPSA-N	346.479	0.695	30	40	ECEB	biogenic,in-vitro
C[C@H](OC(=O)CN1C(=O)CCC1=O)C(=O)Nc1ccccc1C#N	24454329	LTKGPZNPUFZBJV-JTQLQIEISA-N	329.312	0.577	30	40	ECEB	
C=CCn1c(N/N=C/c2ccncc2)nc2c1c(=O)n(C)c(=O)n2C	3893387	XIZBKGFARALTID-VCHYOVAHSA-N	339.359	0.461	30	40	ECEB	biogenic
CCOc1ccc(/C=N/N(C)c2cc(=O)n(C)c(=O)[nH]2)cc1OC	4703184	WJEPRAVGENVJMS-LICLKQGHSA-N	332.360	0.951	30	40	ECEB	
Cc1nc(C)n(C[C@@H]2CN(CC(=O)N[C@](C)(C#N)C3CC3)CCO2)n1	106929578	QPKAWAAYNAFMSH-DOTOQJQBSA-N	346.435	0.404	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CC(=O)NCCOc2ccccc2)C1=O	7470746	PRTFEXBOSYSLTI-UHFFFAOYSA-N	331.328	0.158	30	40	ECEB	
COCCN/C(=N/[C@H](C)[C@H]1CCCO1)NCCOC[C@@H]1CCCO1	95405744	JOKATXNCNPIDGH-OWCLPIDISA-N	343.468	0.931	30	40	ECEB	
C#CC[C@@H](NS(=O)(=O)c1ccc(F)cc1Br)C(N)=O	89261458	VSFGPTVOTNMCMQ-SECBINFHSA-N	349.181	0.744	30	40	ECEB	
CN(C)c1ccc(/C=N/Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1	17002403	FKSAGKOHDIBDRX-RQZCQDPDSA-N	341.375	0.472	30	40	ECEB	
N#C[C@@H](C(=O)Nc1ccccn1)C(=O)[C@H]1CC(=O)N(CC2CC2)C1	102765838	ZVQCKCABKWCKNK-QWHCGFSZSA-N	326.356	0.987	30	40	ECEB	
Cc1ccc([C@@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)cc1	58278575	KMGCMMMQUUCRFU-OAHLLOKOSA-N	341.415	0.979	30	40	ECEB	
CCn1ccc(C(=O)O/N=C(\N)Cn2nc(C)c([N+](=O)[O-])c2C)n1	36612064	CSHTZXFMFHSRRR-UHFFFAOYSA-N	335.324	0.754	30	40	ECEB	
COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCNCCO)c1	19972728	FCWFEKSKGCQIQF-HNNXBMFYSA-N	334.372	0.562	30	40	ECEB	
O=C1N[C@@H]2CS[C@@H](CCCCC(=O)ON3C(=O)CCC3=O)[C@H]2N1	59662274	YMXHPSHLTSZXKH-ZDMBXUJBSA-N	341.389	0.319	30	40	ECEB	in-vitro
Cc1nc(N2C[C@@H]3CN(c4nccnc4C#N)C[C@@H]3C2)nc(O)c1F	1888859960	CGLNPAZYCHPCSI-PHIMTYICSA-N	341.350	0.864	30	40	ECEB	
C=CCN1CC[C@]2(CN(C(=O)c3ncc(OC)cn3)C[C@H]2C)C1=O	1614934692	LVWKJRYTALFOIK-SJKOYZFVSA-N	330.388	0.982	30	40	ECEB	
C#CCN(CC#C)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)NC)c1	72304669	MGFDDUDLDQKQME-CSKARUKUSA-N	346.408	0.712	30	40	ECEB	
C=CCn1c(=O)c2c(nc3n(CCCOC)c(C)c(C)n23)n(C)c1=O	4314325	KSGMKEJEFBXRLZ-UHFFFAOYSA-N	345.403	0.989	30	40	ECEB	
CC(C)N1C[C@H](C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1=O	46332222	OGDIQIUPESCYGO-OAHLLOKOSA-N	341.415	0.859	30	40	ECEB	
C#CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1NC(C)=O	245189437	IBLGKSKAZKNPNR-CMURFVSUSA-N	347.367	0.341	30	40	ECEB	
Cc1nc(N2C[C@@H]3CN(c4nccnc4C#N)C[C@H]3C2)nc(O)c1F	1888859961	CGLNPAZYCHPCSI-QWRGUYRKSA-N	341.350	0.864	30	40	ECEB	
Cn1c(NC[C@H](O)c2ccc(F)cc2F)c(C#N)c(=O)n(C)c1=O	42099205	GPLYIYKFGQXAIT-LBPRGKRZSA-N	336.298	0.379	30	40	ECEB	
COCCNC(=O)CN(C)Cc1nc2ccccc2c(=O)n1CC#N	22318149	HWQCYKGNKJQRCQ-UHFFFAOYSA-N	343.387	0.114	30	40	ECEB	
Cc1ccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)c(C)c1	256046874	IPGHEUKMLAQMKS-UHFFFAOYSA-N	326.404	0.870	30	40	ECEB	
C=CCNC(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1	12030044	RMALKCHCPLXQRT-CYBMUJFWSA-N	343.426	0.563	30	40	ECEB	
N#Cc1ccc(NCCNC(=O)[C@@H]2CC(=O)N(CC3CC3)C2)nc1	24983444	SRPURHGVZZHTOG-CQSZACIVSA-N	327.388	0.740	30	40	ECEB	
CCCCN1C(=O)C(=O)C2=C(C)O[C@]3(O)c4ccccc4C(O)(O)[C@]213	2192798	HODHUBOSQRYPNL-FUHWJXTLSA-N	345.351	0.237	30	40	ECEB	
C=CCNC(=S)N1[C@H](CC(=O)OC)C(=O)N[C@@H]2CCCC[C@H]21	245241542	IOJSIBHZBCRAPJ-IJLUTSLNSA-N	325.434	0.722	30	40	ECEB	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)CN(C)c1ncccn1	23173736	DPRYYWXGPNQMNS-WBMJQRKESA-N	333.392	0.899	30	40	ECEB	
COCCNC(=O)CN1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	69520189	BBRSHDSCVGQQGK-UHFFFAOYSA-N	345.403	0.470	30	40	ECEB	
C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc2c(c1)OCO2	14094452	DPZJYIHGWJRXHS-VIFPVBQESA-N	328.328	0.857	30	40	ECEB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12	409279794	ILGYHNCOWKMVSC-BASYENTBSA-N	338.319	0.934	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(CCS(=O)(=O)c2ccccc2)c1=O	29750645	SZSCNLXEBHVQAN-UHFFFAOYSA-N	345.380	0.690	30	40	ECEB	
N#Cc1cnn(CCNC(=O)[C@H]2CN(Cc3ccccc3)CCO2)c1	72294667	YXADKLYSHJZKTB-QGZVFWFLSA-N	339.399	0.772	30	40	ECEB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12	409279798	ILGYHNCOWKMVSC-LDDOYCOJSA-N	338.319	0.934	30	40	ECEB	
Cc1ccc(N2C(=O)[C@H](/C=N\NC(N)=S)C(=O)NC2=S)cc1	408761655	AJGWEADCWZEZDU-PHKJPBFMSA-N	335.414	0.178	30	40	ECEB	
CCc1ccc([C@H]2COCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)o1	96453872	POTYHIPZVMMCIG-CYBMUJFWSA-N	344.371	0.689	30	40	ECEB	
C#CCNC(=O)N1CCN(C(=O)c2ccc(OC)cc2OC)CC1	56798216	WXFSHBUQPHVVPB-UHFFFAOYSA-N	331.372	0.804	30	40	ECEB	
N#CCCNC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O	31630771	WNPYDDKOBSBYHH-KRWDZBQOSA-N	326.356	0.800	30	40	ECEB	
COC(=O)c1ccc([C@@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc1	100157797	YYAPFCSCMMHXDG-UHOFOFEASA-N	340.339	0.908	30	40	ECEB	
C/C(=N\OC[C@@H](O)CN1CCOCC1)[C@@H]1COc2ccccc2O1	20791677	DNMMGEQEIHMMDT-WVISYZLISA-N	336.388	0.912	30	40	ECEB	
CN(C[C@@H]1COc2ccccc2O1)c1c(C#N)c(=O)n(C)c(=O)n1C	12806807	KZNXNNBCNPARPJ-LLVKDONJSA-N	342.355	0.232	30	40	ECEB	
N#Cc1c2n(c(=O)n(C[C@@H](O)COCc3cccs3)c1=O)CCC2	25236889	XCVFGFJVJOGZDP-LLVKDONJSA-N	347.396	0.467	30	40	ECEB	
CC(=O)NCCC(=O)[C@H](C#N)c1nc(N)nc(Nc2ccccc2)n1	72271107	PCMXYGBQMZQTMI-LBPRGKRZSA-N	339.359	0.900	30	40	ECEB	
Cn1cc(C(=O)NCC2CCN(c3nccnc3C#N)CC2)nn1	206604390	SBJDURBHMUDMGW-UHFFFAOYSA-N	326.364	0.123	30	40	ECEB	
Cc1n[nH]c([C@@H]2CN(C[C@H](O)COc3ccc(C#N)cc3)CCO2)n1	76048253	MLOXOPAPYLBDPF-HOCLYGCPSA-N	343.387	0.798	30	40	ECEB	
C[C@H](C(=O)N1CCN(c2ccc(C#N)cc2F)CC1)S(C)(=O)=O	71853484	GHIFUMDRYQMJQW-LLVKDONJSA-N	339.392	0.779	30	40	ECEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCn2ncnc21	75123537	OWLPYOVBBIASRL-UHFFFAOYSA-N	326.360	0.824	30	40	ECEB	
CCc1nnc(N(C)C[C@@H](O)CN2CCN(C)CC2)c(C#N)c1CC	95412045	LSMNNPZTVRBBJC-CQSZACIVSA-N	346.479	0.518	30	40	ECEB	
Cc1n[nH]cc1CNC(=O)N1CCN(c2nccnc2C#N)C[C@H]1C	331865453	LJYDOEQEXTVPDX-LLVKDONJSA-N	340.391	0.800	30	40	ECEB	
C[C@H](O)CN1CCC(CN(C)CC(=O)N[C@](C)(C#N)C2CC2)CC1	106781198	YMNRKCYWSIQGCD-KBXCAEBGSA-N	336.480	0.819	30	40	ECEB	
N#Cc1ccnc(N2CCN(CCC(=O)N3CCOCC3)CC2)c1	44944032	YWHCBQRCEKENAT-UHFFFAOYSA-N	329.404	0.324	30	40	ECEB	
COc1ccc(C(=O)C2=C3NCCN3C(=O)[C@@H]2CC(=O)O)c(OC)c1	62716244	TYPNNFATBHYBCN-LLVKDONJSA-N	346.339	0.634	30	40	ECEB	
CN1CCN(c2ccc(/C=N/Nc3nnn[nH]3)cc2[N+](=O)[O-])CC1	4046599	YOYNZNOGWTYVCS-NTEUORMPSA-N	331.340	0.306	30	40	ECEB	
CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	8687129	JXLKQDFJNOXCNT-ARKGTOAJSA-N	333.425	0.307	30	40	ECEB	
CCCCCCCNC(=O)OC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@H]1O	100798208	XPIVOYOQXKNYHA-IKOXMDCHSA-N	335.397	0.137	30	40	ECEB	
CNC(=O)[C@H](C#N)C(=O)CCc1nc(=O)c2c(C)c(C)sc2[nH]1	104100813	SUCKVGQLLBUOCK-SECBINFHSA-N	332.385	0.989	30	40	ECEB	
Cc1c(CNCCN2CCN(c3ncccn3)CC2)cc(C#N)n1C	48310692	YSFWZLWOVDGTJS-UHFFFAOYSA-N	339.447	0.907	30	40	ECEB	
CCN(/N=C/c1ccc(C(=O)OC)cc1)c1cc(=O)n(C)c(=O)[nH]1	4703202	JRUHBMSRYUIBLD-LICLKQGHSA-N	330.344	0.721	30	40	ECEB	
Cc1n[nH]cc1CNC(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C	331865456	LJYDOEQEXTVPDX-NSHDSACASA-N	340.391	0.800	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(N)=O)cc1F	589908942	JKELHMRYNDFPKR-ZKYQVNSYSA-N	337.376	0.972	30	40	ECEB	
Cc1ccc(S(=O)(=O)ON2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cc1	103717054	YWBAARVSTLNNML-ZDEQEGDKSA-N	337.353	0.778	30	40	ECEB	
Cn1cccc(C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)c1=O	225479314	QOXXVNLSLFHOMA-LBPRGKRZSA-N	339.355	0.731	30	40	ECEB	
N#CC1(CNC(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)CCCC1	593778438	RQZSKSUJMLRPIZ-OAHLLOKOSA-N	348.447	0.367	30	40	ECEB	
CN(CC(=O)N1CCC[C@@H](n2cncn2)C1)c1ccc(C#N)cn1	75602580	PNJDHKONIRQDPK-CQSZACIVSA-N	325.376	0.845	30	40	ECEB	
CN(C(=O)c1cn(C)nc1C(F)F)C1CN(c2nccnc2C#N)C1	1776007877	JFIBOBLZZZKLJP-UHFFFAOYSA-N	347.329	0.980	30	40	ECEB	
N#Cc1cccc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCCCC2)c1	69490753	YGVYZSGVQDLRDY-JKSUJKDBSA-N	347.440	0.940	30	40	ECEB	
CN(CCC#N)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2F)C1=O	58194674	HRLWBNKWLWHFLH-INIZCTEOSA-N	332.335	0.965	30	40	ECEB	
CCn1ccnc1CN1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1	69444493	ZBWDMSOESOKZSC-GOSISDBHSA-N	344.463	0.829	30	40	ECEB	
CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)CNc2ccc(C#N)cn2)C1	580664929	DUBDWEMEHKHNFI-HOTGVXAUSA-N	343.431	1.077	30	40	ECEB	
N=C1N[C@@H]2CS[C@@H](CCCCC(=O)ON3C(=O)CCC3=O)[C@H]2N1	104239547	RVNCPTOYUFIJGP-ZDMBXUJBSA-N	340.405	0.134	30	40	ECEB	
N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)c4cnccn4)=NN[C@H]3C2=O)cc1	16037367	BYHZHBASVVATNA-TZMCWYRMSA-N	346.306	0.048	30	40	ECEB	
CNC(=O)[C@H]1CCCCN1C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	48236539	KEDZYTSVARRYCF-OAHLLOKOSA-N	344.415	0.923	30	40	ECEB	
CC[C@@H](O)CN1CCN(C(=O)COc2ccc(C#N)cc2OC)CC1	69973879	PHHDDAOMFATXKY-OAHLLOKOSA-N	347.415	0.861	30	40	ECEB	
CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](CNS(=O)(=O)CCCC#N)C1	521394120	ROSIMMGKSJOGCY-VXGBXAGGSA-N	347.437	0.437	30	40	ECEB	
C=CCn1c(=O)c2c(nc3n(CC(=O)OC)c(C)c(C)n23)n(C)c1=O	96306569	VHYARKREJBCCSH-UHFFFAOYSA-N	345.359	0.125	30	40	ECEB	
CC(=O)/C(=C\N1C(=O)CC(=O)NC1=S)C(=O)Nc1ccccc1	5854986	UWBXQPFWMMBWRS-DHZHZOJOSA-N	331.353	0.731	30	40	ECEB	
Cc1cc(C)nc(/N=C(/N)NCCc2ccc(S(N)(=O)=O)cc2)n1	36145157	BNRHJMJGPCLOHY-UHFFFAOYSA-N	348.432	0.519	30	40	ECEB	
N=C(N/N=C/c1ccc(I)o1)c1nonc1N	2233379	ZJPUMMXHBUMQSH-KGVSQERTSA-N	346.088	0.798	30	40	ECEB	
C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	36383824	CCACVPCXOXQIQH-UHFFFAOYSA-N	337.445	0.604	30	40	ECEB	
Cn1c(N[C@@H]2CCN(c3ccccc3)C2)c(C#N)c(=O)n(C)c1=O	69563343	MXKMOUOYFXGXJC-GFCCVEGCSA-N	325.372	0.646	30	40	ECEB	
C=CCNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)O)c1	217569786	LPIFOKZTYLUCSH-UHFFFAOYSA-N	326.374	0.686	30	40	ECEB	
CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O	70670171	JXLKQDFJNOXCNT-AALSBFMBSA-N	333.425	0.307	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	40479834	LCCCAPNBTXXRKC-CHWSQXEVSA-N	336.413	0.848	30	40	ECEB	
C=CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(OC)c1	107747404	GQUPILXJSACTMA-JTQLQIEISA-N	328.390	0.673	30	40	ECEB	
C=CC[C@@H](NC(C)=O)C(=O)N1CCN(c2nccc(OCC)n2)CC1	69513827	BTXWIBOCDYAKNS-CQSZACIVSA-N	347.419	0.605	30	40	ECEB	
CCN(C[C@H]1CN(CCn2cc(C#N)cn2)CCO1)c1cccnn1	84774628	CXNYNEFZQALUFF-MRXNPFEDSA-N	341.419	0.772	30	40	ECEB	
C#C[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1NCC(=O)N(C)CC	1615050731	CSIBUJUFUBGIAA-LBPRGKRZSA-N	348.428	0.748	30	40	ECEB	
CCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	584578377	CTRCWYGGVOETGG-WOYTXXSLSA-N	347.452	0.697	30	40	ECEB	
O=c1[nH]cnc2[nH]c(NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)nc12	16383145	CCKFRIHBVFELRP-UHFFFAOYSA-N	343.259	0.729	30	40	ECEB	
N/C(=N\[N+](=O)[O-])N/N=C\c1cc(Br)cc([N+](=O)[O-])c1O	16383236	ASHHKPJTAJXNRS-JYOAFUTRSA-N	347.085	0.493	30	40	ECEB	
C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCO[C@H](Cn2cncn2)C1	75132025	SIOSCKKAMKXWEN-CABCVRRESA-N	346.435	0.710	30	40	ECEB	
N#Cc1ccc(N2CCN([C@H](C(N)=O)c3ccccc3)CC2)nc1N	567179603	MICDAZOMUUDOAT-INIZCTEOSA-N	336.399	0.884	30	40	ECEB	
O=C(/N=C1/NCCS1)c1cn(C[C@@H]2CCCO2)cc2c(=O)[nH]nc1-2	38670630	NPGORYWQTDARBD-VIFPVBQESA-N	347.400	0.688	30	40	ECEB	
CCNS(=O)(=O)[C@H]1CCN(Cc2cnc3ccc(C#N)cn23)C1	96499956	FIFQAGLIIGEKSP-AWEZNQCLSA-N	333.417	0.720	30	40	ECEB	
CC(C)c1nc([C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)no1	75573020	HBRIXGXZFIEGFJ-NSHDSACASA-N	344.375	0.804	30	40	ECEB	
C#CCO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NC(C)=O	72932921	IBLGKSKAZKNPNR-PVWHLQNVSA-N	347.367	0.341	30	40	ECEB	
CC/N=C1\NN[C@](O)(Cn2c(C)cc(COC)c(C#N)c2=O)S1	96265825	DBRSQYBZSCATCF-AWEZNQCLSA-N	337.405	0.038	30	40	ECEB	
COc1ccc(OCCn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1	6646945	XGFIWUSCAXGUIY-UHFFFAOYSA-N	327.340	0.915	30	40	ECEB	
CCNS(=O)(=O)[C@@H]1CCN(/C(O)=N/CC[C@H]2CCCCO2)C1	329499500	JZRBNOLAYOYOIK-CHWSQXEVSA-N	333.454	0.873	30	40	ECEB	
Cc1cnn(C[C@@H]2CN(/C(O)=N/CCc3nc(C)no3)CCO2)c1	329227663	BHXNEPOFDGWLSP-ZDUSSCGKSA-N	334.380	0.740	30	40	ECEB	
C=CCNC(=O)Cn1c(=O)c2c(OCC)c(CC)cnc2n(C)c1=O	9571801	YUGPMKILEJNXIR-UHFFFAOYSA-N	346.387	0.359	30	40	ECEB	
CC(C)c1nc(N2CCN(C(=O)C(N)=O)CC2)c(C#N)c2c1CCC2	20650723	XHFZCWBMTFOKGW-UHFFFAOYSA-N	341.415	0.699	30	40	ECEB	
C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)NCC2CC2)C1=O	58191157	GAVQEPXTOUFVPM-QGZVFWFLSA-N	326.356	0.851	30	40	ECEB	
CNC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1	75109577	MTRDSZSEADVXNH-UHFFFAOYSA-N	342.808	0.857	30	40	ECEB	
CCOC(=O)CCC(=O)NCC#CCOc1ccccc1C(N)=O	85558725	KKJGPJCBPXHYHG-UHFFFAOYSA-N	332.356	0.627	30	40	ECEB	
C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCCC2)C1=O	58185605	JTRNRZKKZYYBBT-QGZVFWFLSA-N	326.356	0.948	30	40	ECEB	
COC(=O)C[C@H]1C(=O)NCCN1Cc1cn2ccccc2c1C#N	58281594	VRCIEYPSPJPPIK-HNNXBMFYSA-N	326.356	0.674	30	40	ECEB	
N#Cc1ccnc(N2CCN(C[C@H](O)COC[C@@H]3CCCO3)CC2)c1	44949625	KOUGYEJOTYPSAB-IRXDYDNUSA-N	346.431	0.632	30	40	ECEB	
CN(C)S(=O)(=O)c1ccc(SCC(=O)NCCC#N)nc1	7785311	XQOHJJQDHZQTIQ-UHFFFAOYSA-N	328.419	0.454	30	40	ECEB	
CCc1c(B2OC(C)(C)C(C)(C)O2)cnn1S(=O)(=O)N(C)C	203668225	AXPKXFBRSPIUIP-UHFFFAOYSA-N	329.231	0.399	30	40	ECEB	
CCn1c(N/N=C/c2cccc(O)c2)nc2c1c(=O)n(C)c(=O)n2C	4816258	IIRMNOUMLYJUTH-RQZCQDPDSA-N	342.359	0.605	30	40	ECEB	
C=CCNC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O	9690846	GALRMNABYFVOAA-CQSZACIVSA-N	326.356	0.933	30	40	ECEB	
COc1ccc(OC)c(C2[C@@H](C#N)[C@@H](C=O)N[C@H](C=O)[C@@H]2C#N)c1	5046612	LPXRZNANTQCDGW-BYNSBNAKSA-N	327.340	0.805	30	40	ECEB	
C[C@H](C/N=C(/N)N1CCOCC1)N1CCN(c2ccccc2)CC1	95948327	DFELUFSXVKIUBH-MRXNPFEDSA-N	331.464	0.844	30	40	ECEB	
O=C(ON1C(=O)CCC1=O)c1cccc(CN2C(=O)C=CC2=O)c1	97950259	JDYCJAOVESERHZ-UHFFFAOYSA-N	328.280	0.332	30	40	ECEB	
COc1ccc(S(=O)(=O)NCC#CCO)cc1Br	585114619	NLSUBQTXXMHYNQ-UHFFFAOYSA-N	334.191	0.732	30	40	ECEB	
Cc1cc(C)n2nc(CCCNC(=O)N[C@H](C)CO)c(C#N)c2n1	45569229	OKNYENLSORNHDO-LLVKDONJSA-N	330.392	0.830	30	40	ECEB	
CCc1ccc(OC[C@H](O)Cn2c(=O)c(C#N)cn(CC)c2=O)cc1	28919889	LVJKMGXYWWJHGV-OAHLLOKOSA-N	343.383	0.904	30	40	ECEB	
CC(C)NC(=O)C(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1	48356120	SNLLSIUILWHWEB-UHFFFAOYSA-N	328.372	0.367	30	40	ECEB	
N#Cc1ccc(N2CCC[C@@H](NC(=O)c3n[nH]c(=O)[nH]3)C2)c(F)c1	71890880	ABCQIUQLQPQTEA-SNVBAGLBSA-N	330.323	0.508	30	40	ECEB	
CC(=O)N1CCC(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1	95954106	MFPOGSOLXVEATA-UHFFFAOYSA-N	341.415	0.860	30	40	ECEB	
N#CC1(CS(=O)(=O)N[C@@H]2CCC[C@@H]2N2CC[C@H](O)C2)CCCC1	591633699	QSYQXDPUEBPVDF-ZNMIVQPWSA-N	341.477	0.977	30	40	ECEB	
Cn1c(Nc2ccc(N3CCCC3=O)cc2)c(C#N)c(=O)n(C)c1=O	12534877	GIILTNRSDNETQX-UHFFFAOYSA-N	339.355	0.826	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)CCn2nc3ccccn3c2=O)cc1	75093483	LJACNMNBICJCNI-UHFFFAOYSA-N	328.353	0.842	30	40	ECEB	
CN(C)CCCN1CNC(=NS(=O)(=O)c2ccccc2)NC1	22607942	NKDAXDHRZUTKIP-UHFFFAOYSA-N	325.438	0.093	30	40	ECEB	
Cc1ccc(C(=O)[C@H](C#N)C(=O)N2CCS(=O)(=O)CC2)cc1F	102758127	UEIILORUKVXGQH-LBPRGKRZSA-N	338.360	0.714	30	40	ECEB	
Cn1c(NCc2cnn(-c3ccccc3)c2)c(C#N)c(=O)n(C)c1=O	12775646	MCDKQSGXLWNISF-UHFFFAOYSA-N	336.355	0.753	30	40	ECEB	
CCOC(=O)/C(=N\OC(=O)O/N=C(/C(C)=O)C(=O)OCC)C(C)=O	30721832	FMXYHGHJUIVHSC-TYPNBTCFSA-N	344.276	0.156	30	40	ECEB	
CCN(CC)S(=O)(=O)c1ccc([C@H](C#N)C(=O)COC)nc1	69879197	LJLYIMDPVQNBIX-LBPRGKRZSA-N	325.390	0.935	30	40	ECEB	
C=CCNC(=O)Cn1c(-n2nc(C)cc2C)nc2c(c1=O)CCC2	9520904	ZKKYUWLGUVVOQY-UHFFFAOYSA-N	327.388	0.837	30	40	ECEB	
CCN(C[C@@H](C)C#N)C(=O)c1cc(S(N)(=O)=O)ccc1OC	58406400	DZOKCVLWPJELKF-JTQLQIEISA-N	325.390	0.964	30	40	ECEB	
N=c1nn[nH]n1/N=C\c1cc(Br)ccc1OCCO	408719968	ULYOJSPXNXHEKM-MLPAPPSSSA-N	327.142	0.101	30	40	ECEB	
CC1(C)NC(=O)N(CCN2CCN(c3cc(C#N)ccn3)CC2)C1=O	26918564	PGIBGCQHDHLJFU-UHFFFAOYSA-N	342.403	0.406	30	40	ECEB	
COCC/N=C1\NC(=O)[C@H](CC(=O)NCCc2ccccc2)S1	8486778	XWJRJLAHZFTPOQ-ZDUSSCGKSA-N	335.429	0.969	30	40	ECEB	
CC(C)N1CCC[C@H](O/N=C(/N)CN2CCOC(C)(C)C2)C1=O	95963476	IPTSVQZCPWOGAX-ZDUSSCGKSA-N	326.441	0.785	30	40	ECEB	
C=CCN1C[C@H]2CN(Cc3cnn(C)c3)CCN2C[C@H](C(=O)O)C1	107845527	KFSWPMUZUDMSBP-CVEARBPZSA-N	333.436	0.109	30	40	ECEB	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1	20503752	KUCUILRDMWFIRO-HRCADAONSA-N	338.521	0.679	30	40	ECEB	biogenic,in-vitro
C#Cc1cccc(NC(=O)C(=O)N[C@@H]2CCCN(CCOC)C2)c1	78602884	IQAUNUIBHGEIPB-MRXNPFEDSA-N	329.400	0.833	30	40	ECEB	
CN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	575420807	DWCQOMNKEPWHSE-ZDUSSCGKSA-N	328.415	0.756	30	40	ECEB	
C[C@@H](O)CN1CCC(CN(C)CC(=O)N[C@@](C)(C#N)C2CC2)CC1	69922669	YMNRKCYWSIQGCD-KDOFPFPSSA-N	336.480	0.819	30	40	ECEB	
COCCN(C)CCN/C(=N\CCCN1CCOCC1)NC(C)C	72283272	OKXFPPZTXNIDED-UHFFFAOYSA-N	343.516	0.231	30	40	ECEB	
N#Cc1cc(C(=O)N2CCN(CCNC(=O)C3CCCC3)CC2)c[nH]1	95991220	OBAYZAILSQWRJR-UHFFFAOYSA-N	343.431	0.951	30	40	ECEB	
O=S1(=O)N=C(N(CCO)/N=C/c2ccncc2)c2ccccc21	84628	FYTYNQBPEZIVJX-GZTJUZNOSA-N	330.369	0.859	30	40	ECEB	
CNC(=O)C[C@]1(O)CCCN(C(=O)c2c(F)cc(C#N)cc2F)C1	591669753	AFVKETYEVBUBOB-MRXNPFEDSA-N	337.326	0.940	30	40	ECEB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)NCCC#N)C1=O	31712146	YFJHDCRPUVCMIQ-GOSISDBHSA-N	340.383	0.972	30	40	ECEB	
C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCO)c1=N	100815559	STYDOCVQYOHAOJ-UHFFFAOYSA-N	339.355	0.037	30	40	ECEB	
C=CCNC(=O)NC(=O)[C@@H](C)N1CCCN(c2cccnn2)CC1	105799621	MBVVGUAISKLRRK-CYBMUJFWSA-N	332.408	0.389	30	40	ECEB	
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	101175353	JXLKQDFJNOXCNT-OLMNGRFOSA-N	333.425	0.307	30	40	ECEB	biogenic
C#CCN1CCC[C@H]1C(=O)NCCCn1nc2ccccn2c1=O	65542241	JTVNUHLKCPQBJQ-AWEZNQCLSA-N	327.388	0.100	30	40	ECEB	
CCN(C[C@@H]1CN(CCn2cc(C#N)cn2)CCO1)c1cccnn1	84774627	CXNYNEFZQALUFF-INIZCTEOSA-N	341.419	0.772	30	40	ECEB	
C=CCN1CCO[C@H]2CN(C(=O)CCS(C)(=O)=O)CC[C@@H]2C1	1565549430	RDKKXVKLGUMLKD-KGLIPLIRSA-N	330.450	0.156	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CCn3cncn3)CC2)cc1	69372861	OAEBEPDLTMEYFZ-UHFFFAOYSA-N	346.416	0.156	30	40	ECEB	
C#CCOc1ccc(C(=O)N2CCN3CCS(=O)(=O)C[C@@H]3C2)cc1	585087892	ZYELPHWPVKUCDQ-HNNXBMFYSA-N	348.424	0.253	30	40	ECEB	
COCCN1C(=O)CN(C2CCN(c3cccc(C#N)n3)CC2)C1=O	2298042982	KYBPAGDJOQIMHJ-UHFFFAOYSA-N	343.387	0.833	30	40	ECEB	
CC(C)c1nc2n(n1)C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2	69920642	YKUVREHWQGHXNI-SNVBAGLBSA-N	343.391	0.097	30	40	ECEB	
O=C(NC/C(O)=N/c1ncn[nH]1)N1CCN(c2ccccc2)CC1	71282566	HSJDTFXWGGRREI-UHFFFAOYSA-N	329.364	0.925	30	40	ECEB	
C=CCN1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	13115561	VXOBHIRWZAYFQY-JIGCKJTDSA-N	346.430	0.524	30	40	ECEB	
Cn1cc(C#N)c(=O)n(C[C@@H](O)COCc2ccccc2Cl)c1=O	32825963	ORTDFNGNUQHEFH-CYBMUJFWSA-N	349.774	0.650	30	40	ECEB	
C#CCN1CCN(Cn2ncc3cn(-c4ccccc4)nc3c2=O)CC1	58168537	QXNYWECQKVOQKA-UHFFFAOYSA-N	348.410	0.791	30	40	ECEB	
Cn1c(=O)c2c(nc(/N=C/c3ccc([N+](=O)[O-])cc3)n2C)n(C)c1=O	1673444	BWHXDOVVNGGMNJ-LZYBPNLTSA-N	342.315	0.630	30	40	ECEB	
Nc1nonc1/C(=N/O)N1CCN(c2ccccc2[N+](=O)[O-])CC1	16450283	RKMILJYGKIBZQV-SQFISAMPSA-N	333.308	0.518	30	40	ECEB	
O=C1N[C@H]2[C@H](CS[C@@H]2CCCCC(=O)ON2C(=O)CCC2=O)N1	2555347	YMXHPSHLTSZXKH-RWEMILLDSA-N	341.389	0.319	30	40	ECEB	in-vitro
CS(=O)(=O)NC1CCN(C(=O)NCc2cccc(C#N)c2)CC1	89486654	DVUIZUHASJHKLF-UHFFFAOYSA-N	336.417	0.781	30	40	ECEB	
CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OS(C)(=O)=O)O1	16036728	CLCAOXSGSHWACR-RCZSTQMZSA-N	338.378	0.359	30	40	ECEB	
Cc1nnc2ccc(N3C[C@@H]4CN(c5nccnc5C#N)C[C@H]4C3)nn12	1888879312	MIJYKMHUBCAUQV-CHWSQXEVSA-N	347.386	0.667	30	40	ECEB	
COc1cc(C2[C@]3(C#N)C(=O)NC(=O)[C@@]23C#N)cc(OC)c1OC	100215387	GUKCWXGGDQYJEQ-HZPDHXFCSA-N	327.296	0.486	30	40	ECEB	
C[C@H]1CS(=O)(=O)C[C@H]1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	4785528	RCYBIJRNTOMYCJ-GZMMTYOYSA-N	335.359	0.733	30	40	ECEB	
CCOC(=O)N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1	14359068	GDGCUUCNQSOLIT-UHFFFAOYSA-N	339.359	0.752	30	40	ECEB	
CC/N=C(/NCC)NCCC(=O)N1CCN(c2ncccn2)CC1	66246469	DCLPHHRXFKZFAW-UHFFFAOYSA-N	333.440	0.090	30	40	ECEB	
COc1ccc(/C(=N\N)[C@H]2C(C#N)(C#N)[C@@]2(C#N)C(N)=O)cc1OC	15109730	OUFVGLXJRPNSCO-XYEBPSBDSA-N	338.327	0.025	30	40	ECEB	
C#CCNC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2	101119250	LCTNCKLNJRFFOW-JDPPGYRCSA-N	332.400	0.754	30	40	ECEB	
CS(=O)(=O)NCCCN1CC[C@H](CNc2ncccc2C#N)C1	65531049	WIFXPCIYPYNFHT-CYBMUJFWSA-N	337.449	0.626	30	40	ECEB	
Cc1cc(C)c(C#N)c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1	5984021	SVSCRWJSALDYPS-LLVKDONJSA-N	339.442	0.966	30	40	ECEB	
CS(=O)(=O)N1CCC[C@@H](NC(=O)COc2ccccc2C#N)C1	58425150	AMOQCBODPHSJRO-CYBMUJFWSA-N	337.401	0.477	30	40	ECEB	
C=CCN1CCO[C@H]2CN(C(=O)c3cccnc3C(N)=O)CC[C@@H]2C1	1565551621	IKZXQRBPHHPRFP-HIFRSBDPSA-N	344.415	0.529	30	40	ECEB	
CC1(C)O[C@@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](OS(C)(=O)=O)[C@H]2O1	4743465	UHZZXPYCKOLSQX-NZFPMDFQSA-N	338.378	0.359	30	40	ECEB	
COC(=O)[C@H](CS)NC(=O)CCNC(=O)OCc1ccccc1	4773058	CHCLIKCRLWETNQ-LBPRGKRZSA-N	340.401	0.891	30	40	ECEB	
CCCCCCCCC[N+](C)(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	105016471	PZFHZTAICXSFGT-WCXIOVBPSA-N	336.493	0.249	30	40	ECEB	
COc1ccc(CCN2CCN(CC(=O)NCCC#N)CC2)cc1	58365391	VLUAHLWMKPQUEK-UHFFFAOYSA-N	330.432	0.885	30	40	ECEB	
O=S(=O)(/N=C(\O)c1cnn(Cc2ccccc2)c1)c1nnc[nH]1	95469285	UCNDKEQNXIDZBE-UHFFFAOYSA-N	332.345	0.743	30	40	ECEB	
N#Cc1cn(C[C@@H]2CN(Cc3ccccc3)CCO2)c(=O)nc1O	58297502	PLMWROZYPZIPBY-HNNXBMFYSA-N	326.356	0.722	30	40	ECEB	
N#CCOC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	6606455	PQICUAFTHKAKJC-UHFFFAOYSA-N	338.385	0.707	30	40	ECEB	
CCOC(=O)c1nc[nH]c1/N=C1\S/C(=C/C(=O)OC)C(=O)N1C	4817892	KXCWJECUYIERIJ-VSPHPNGLSA-N	338.345	0.836	30	40	ECEB	
CN(C)C(=O)CO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@@H]21	96185022	RQMPUCFPZRQGOX-BBWFWOEESA-N	329.400	0.862	30	40	ECEB	
CCCCCCC(=O)C[C@@]1(C(=O)OC)NC(=S)NC(=O)[C@H]1C#N	5782535	COWAGSKNWPBSKB-IAQYHMDHSA-N	339.417	0.972	30	40	ECEB	
COCCN1CCC[C@H](NC(=O)C(=O)Nc2ccc(C#N)cc2)C1	78602789	DEUUSDQRMQVQGD-HNNXBMFYSA-N	330.388	0.724	30	40	ECEB	
CO/N=C/C(=O)N1NC(=O)C[C@]12CCCN(C(=O)OC(C)(C)C)C2	585137835	VXPFTQRJIFVYGJ-WNLSXJKCSA-N	340.380	0.652	30	40	ECEB	
CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)N(C)CC#N)c1	252497320	QDOKMWYRPLPDBS-UHFFFAOYSA-N	345.446	0.861	30	40	ECEB	
N#CCCNC(=O)CN1CCN(C[C@H](O)COc2ccccc2)CC1	69744438	SFGIYNWXYPVVIH-INIZCTEOSA-N	346.431	0.074	30	40	ECEB	
COC(=O)c1cccc(S(=O)(=O)/N=C(\O)[C@H](C)NC(C)=O)c1	58188795	VYLFMZWISAVLLF-QMMMGPOBSA-N	328.346	0.643	30	40	ECEB	
COC/C(N)=N/OCC(=O)Nc1cc(OC)c(OC)c(OC)c1	58203111	DOVCMEBSDXVTCR-UHFFFAOYSA-N	327.337	0.586	30	40	ECEB	
COc1cc(OC)nc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)n1	12982086	UKFJWLQDGIXSLV-UHFFFAOYSA-N	344.331	0.178	30	40	ECEB	
Cc1ccc(S(=O)(=O)N=C2NCN(C[C@H]3CCCO3)CN2)cc1	19325445	YDEPMJJQTLGDET-CYBMUJFWSA-N	338.433	0.629	30	40	ECEB	
C[C@@]12CCC(=O)N1[C@H](C(=O)NS(=O)(=O)CC1(C#N)CC1)CS2	96013358	SCUOGUCTNBUWET-JOYOIKCWSA-N	343.430	0.190	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2C[C@@H]3CCCN3C[C@H]2C)CC1	252586952	URDBBOCUWCTXQY-SQNIBIBYSA-N	347.507	0.847	30	40	ECEB	
CS(=O)(=O)[C@@H]1CCCN(/C(O)=N/[C@H]2CCc3nc[nH]c3C2)C1	329541520	DLPUWMPMVWAEKX-WDEREUQCSA-N	326.422	0.690	30	40	ECEB	
CC/N=C1/O[C@]2(CN(C(=O)CC3CC3)CC[C@@H]2O)CN1CCOC	257344692	ZYIBAUSAGOWNJE-ILCKISKLSA-N	339.436	0.473	30	40	ECEB	
C=CCNC(=O)c1nnc2n(c1=O)CCN2c1ccc(OC)cc1	12233848	UUTQHMOPCMVUDT-UHFFFAOYSA-N	327.344	0.714	30	40	ECEB	
CN1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101318972	JHSVQHYZRDAYIE-GHMKZFAXSA-N	340.426	0.792	30	40	ECEB	
Cn1cnc2c(N3C[C@@H]4CN(c5nccnc5C#N)C[C@H]4C3)ncnc21	1888899287	KMLIYSCUVRTAGG-RYUDHWBXSA-N	347.386	0.598	30	40	ECEB	
CC(=O)O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O	4577982	MMUJVSPMJDQIMU-HTXXDJJVSA-N	329.305	0.257	30	40	ECEB	
C=CCN1CC[C@]2(CN(C(=O)c3cccn(C)c3=O)C[C@H]2C)C1=O	1614935627	QLCDANCAJQOTEO-FZKQIMNGSA-N	329.400	0.882	30	40	ECEB	
C#Cc1cccc(N(C)C(=O)C(=O)NCCN2C[C@H](C)O[C@@H](C)C2)c1	69487496	JYIGOKXEMHLASP-GJZGRUSLSA-N	343.427	0.856	30	40	ECEB	
Cn1c(NC[C@@H]2COc3ccccc3O2)c(C#N)c(=O)n(C)c1=O	9949974	JRTUBPJJVPUKEM-SNVBAGLBSA-N	328.328	0.208	30	40	ECEB	
CC(=O)O/C=C\C=C\C=N/c1nc2c(c(=O)n(C)c(=O)n2C)n1C	17105757	JXQDVNCQCOVYBG-ACGPIVARSA-N	331.332	0.306	30	40	ECEB	
CCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O	58290066	ZLBXNDQBKCIVSJ-INIZCTEOSA-N	343.343	0.171	30	40	ECEB	
CCCCn1c(=C(C#N)C#N)s/c(=C/c2ccnn2CC)c1=O	97229645	JTNUBZWCSIHKMQ-NTEUORMPSA-N	327.413	0.953	30	40	ECEB	
Cc1nc(CN(C)[C@@H]2CCN(CC(=O)NC3(C#N)CCCC3)C2)no1	95402254	RLWQRKDIMDKJGD-CQSZACIVSA-N	346.435	0.837	30	40	ECEB	
C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)C1	31455753	KMFUAKQKVRSNGC-VXGBXAGGSA-N	330.388	0.721	30	40	ECEB	
N#Cc1cccnc1NCCC(=O)N1CCN(c2ncccn2)CC1	65589581	NNHYNUKKOMTDLK-UHFFFAOYSA-N	337.387	0.894	30	40	ECEB	
Cc1ccc(N2C(=O)[C@H](/C=N\n3cnnc3)C(=O)NC2=S)cc1	408756769	XDZLLLLNUHWYLJ-YRMGLCMGSA-N	328.357	0.485	30	40	ECEB	
COCCCN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1	40387092	DKYWTOLTHKXYBI-UHFFFAOYSA-N	342.421	0.186	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(C(=O)CCS(C)(=O)=O)CC[C@H]2C1	1565549431	RDKKXVKLGUMLKD-UONOGXRCSA-N	330.450	0.156	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)N[C@H]3CCCCNC3=O)CC2)c1	44967994	GLGVGJWZXMUFPZ-AWEZNQCLSA-N	342.403	0.454	30	40	ECEB	
C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2cnn(C)c2)c1	58343160	ZYRCHNPDVWPEDU-UHFFFAOYSA-N	332.385	0.343	30	40	ECEB	
CO/N=C/C(=O)N[C@H](C(C)C)[C@@H](NC(=O)/C=N/OC)C(F)(F)F	585127916	MHAIJPSEMAYUOI-ORXNLCDASA-N	340.302	0.439	30	40	ECEB	
N#Cc1c[nH]ccc1=NC(=O)CCN1C(=O)NC2(CCCC2)C1=O	609786067	HLRQNNLWEHEJDT-UHFFFAOYSA-N	327.344	0.568	30	40	ECEB	
N#Cc1ccnc(O[C@H]2CCCN(C(=O)CN3C(=O)CCC3=O)C2)c1	575612242	KBPKFBQFKAZZGO-ZDUSSCGKSA-N	342.355	0.472	30	40	ECEB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC#N	4286679	NMWAOVSGNYGBED-LDYMZIIASA-N	332.765	0.434	30	40	ECEB	
CCN1CCO[C@H](C(=O)N2CCN(c3ccccc3C#N)CC2)C1	73243661	IXIRTKQLDHFXMQ-KRWDZBQOSA-N	328.416	0.928	30	40	ECEB	
C#CCN1CCN(CN2C(=O)NC3(Cc4ccccc4C3)C2=O)CC1	58168549	WUAOMNZQWWFKMB-UHFFFAOYSA-N	338.411	0.284	30	40	ECEB	
C=CCNC(=O)NC(=O)CN1CCN(C(=O)N(CC)CC)CC1	29915456	GXODKGANBJPTLD-UHFFFAOYSA-N	325.413	0.078	30	40	ECEB	
CCOCCC/N=C(/NCCOC)NCc1nnc2ccccn12	75583098	KMXCEWFDSXUGIR-UHFFFAOYSA-N	334.424	0.838	30	40	ECEB	
C[C@@]12CN(C(=O)NCCc3ccc(C#N)cc3)C[C@]1(C)C(=O)NC2=O	1615058163	YCGACZJQWUPSLA-HDICACEKSA-N	340.383	0.795	30	40	ECEB	
CN1CC[C@H](C(=O)N2CCN(c3ncccc3C#N)CC2)CC1=O	65474585	ZBIQQDJCPQGKNR-ZDUSSCGKSA-N	327.388	0.470	30	40	ECEB	
N#Cc1ncn(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)n1	14144092	VRUHHHMYORLCCL-GFCCVEGCSA-N	337.405	0.108	30	40	ECEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)N2CCC(C(N)=O)CC2)cc1	42200386	SPNDMDHJCNDWOP-UHFFFAOYSA-N	349.412	0.197	30	40	ECEB	
C=CCNC(=O)CN1CCN(C(=O)CCNc2ccccc2)CC1	58327367	IVBICRZHMRHITR-UHFFFAOYSA-N	330.432	0.935	30	40	ECEB	
C=C(C)C(=O)OCCCN(CP(=O)(O)O)CP(=O)(O)O	627276241	PFGYZRVAKSAJRU-UHFFFAOYSA-N	331.198	0.068	30	40	ECEB	
CCn1cc(C#N)c(=O)n(C[C@H]2CN(c3ccccc3)C(=O)O2)c1=O	69929525	DRPWHSLAULXWHT-CQSZACIVSA-N	340.339	0.927	30	40	ECEB	
N#Cc1ccc(N2C[C@]3(CCN(C(=O)c4nc[nH]n4)C3)CC2=O)cc1	96077447	BESRXRREBLIEBB-QGZVFWFLSA-N	336.355	0.946	30	40	ECEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccc3c(c2)COC3)c1=O	96496001	ZNGKETOKEOCUNK-UHFFFAOYSA-N	341.367	0.622	30	40	ECEB	
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	248237947	CTRCWYGGVOETGG-NQNKBUKLSA-N	347.452	0.697	30	40	ECEB	
CS(=O)(=O)OCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	8854826	OXSPCWJGPSDMRP-UHFFFAOYSA-N	349.321	0.908	30	40	ECEB	
COc1c(OC(C)=O)ccc(/C=N\NC(=N)N[N+](=O)[O-])c1[N+](=O)[O-]	408718356	UASQTEFRQGPHJX-ACAGNQJTSA-N	340.252	0.168	30	40	ECEB	
CCCCCCCNC(=O)OC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O	33185482	XPIVOYOQXKNYHA-PEBLQZBPSA-N	335.397	0.137	30	40	ECEB	
CN1C[C@H](C(=O)NCC#CCOc2ccc3c(c2)OCO3)CC1=O	90730918	YORIOKFWNXFYTK-GFCCVEGCSA-N	330.340	0.392	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(C(=O)c3cccnc3C(N)=O)CC[C@@H]2C1	1565551622	IKZXQRBPHHPRFP-UKRRQHHQSA-N	344.415	0.529	30	40	ECEB	
C=CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2cccs2)C1=O	9314929	ZFCXPLZUSKASRY-CQSZACIVSA-N	336.373	0.527	30	40	ECEB	
COC[C@H](C)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O	69348835	XDDWQRWZWWUBFE-GTNSWQLSSA-N	344.371	0.476	30	40	ECEB	
CC(C)c1nnc2n1C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2	97199317	VKSYMJNLHSRPOF-JTQLQIEISA-N	343.391	0.097	30	40	ECEB	
C#CCNC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1	26525033	SLDFHGAQTIIEBH-UHFFFAOYSA-N	349.412	0.538	30	40	ECEB	
N#Cc1ccc(F)cc1CN1CCN(CCN2C(=O)CCC2=O)CC1	95965743	RPMWNSXZRXCZCW-UHFFFAOYSA-N	344.390	0.964	30	40	ECEB	
CCn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3)n2C)n(C)c1=O	36693407	ZVBGNPRSZLZKKA-RQZCQDPDSA-N	342.359	0.605	30	40	ECEB	
CS(=O)(=O)N1CC[C@H](CS(=O)(=O)Oc2ccc(C#N)cc2)C1	585115483	BUGKBXNLSFASND-LBPRGKRZSA-N	344.414	0.548	30	40	ECEB	
C=C(C)Cn1c(NCCCOCC)nc2c1c(=O)n(C)c(=O)n2C	1850437	FAKOOJMNPSNIFK-UHFFFAOYSA-N	335.408	0.848	30	40	ECEB	
COC(=O)c1ncn(CN2CCN(c3cccc(F)c3C#N)CC2)n1	65553317	MOFYRPNECXAKIP-UHFFFAOYSA-N	344.350	0.855	30	40	ECEB	
C=CCNC(=O)CN1CCN([C@H](C(=O)OC)c2ccc(F)cc2)CC1	58342691	OWXFFEDQLXDDAZ-KRWDZBQOSA-N	349.406	0.960	30	40	ECEB	
CN(CCC#N)S(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1	3912961	MDGJRSHQDPFPMW-UHFFFAOYSA-N	335.341	0.760	30	40	ECEB	
C=CCN1C(=O)C(=O)N(Cc2nnnn2-c2cc(C)ccc2F)C1=O	69414777	MPDHVWKTYKUSDO-UHFFFAOYSA-N	344.306	0.587	30	40	ECEB	
COCCNC(=O)CCN/C(=N/C(C)C)NCCc1ccccn1	72612438	MKEGBRJAEYDNPS-UHFFFAOYSA-N	335.452	0.720	30	40	ECEB	
C[C@H]1CCN(C(=O)c2ncn(C)n2)C[C@@H]1CN=c1cc[nH]c(C#N)n1	1039864726	MLTDSOLUVCDMFM-RYUDHWBXSA-N	340.391	0.109	30	40	ECEB	
COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(=O)OC)cc1	286147	KCDUIMZNSHGACT-CQSZACIVSA-N	347.323	0.931	30	40	ECEB	
COC(=O)[C@]1(CC(=O)c2cccs2)N=C(S)NC(=O)[C@@H]1C#N	6385092	CTBHQMWMDXUTGT-WPPNPWJKSA-N	337.382	0.788	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCc3sccc3C2)c1=O	14318281	CBEVPSKHXSBAOZ-UHFFFAOYSA-N	344.396	0.548	30	40	ECEB	
C[C@H]1CN(CCN(C)C(O)=Nc2ccc(C(N)=O)nc2)C[C@@H](C)O1	331218778	SHGMKSYXTAVWOM-TXEJJXNPSA-N	335.408	0.767	30	40	ECEB	
CCc1ccc(S(=O)(=O)NCCn2cc(C#N)c(O)nc2=O)cc1	585134727	HRGPOUWXKWCRJQ-UHFFFAOYSA-N	348.384	0.361	30	40	ECEB	
COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC#N)c1=O	2601985	RXHKLYPCVUMUHI-UHFFFAOYSA-N	337.295	0.253	30	40	ECEB	
CN1CCN(C[C@@H](O)CN(C)c2ccc(C#N)cc2[N+](=O)[O-])CC1	71893791	YFPDJNFALBWVKQ-AWEZNQCLSA-N	333.392	0.511	30	40	ECEB	
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCCCCO	408707474	BUCBRTITWGERJG-UHFFFAOYSA-N	333.388	0.820	30	40	ECEB	
CC(C)(C)OC(=O)N1C[C@@H](CNS(=O)(=O)CCCC#N)[C@@H](O)C1	521394117	ROSIMMGKSJOGCY-NEPJUHHUSA-N	347.437	0.437	30	40	ECEB	
C=CCNC(=O)NC(=O)COC(=O)CNC(=O)c1ccccc1C	32957543	LPCYIYFKAABBMS-UHFFFAOYSA-N	333.344	0.280	30	40	ECEB	
C/C(C[C@@H]1C[C@@H](COCCOC(C)C)OC1=O)=N\NC(N)=S	4794925	TXOIYQKACBWDQF-GIBJHAEVSA-N	331.438	0.959	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C1	96249634	XDFYVFJKOXJQGN-ZIAGYGMSSA-N	340.449	0.318	30	40	ECEB	
CCOC(=O)C(=[N+]=[N-])/C(O)=N/c1nn2nnnc2c2ccccc12	5835475	ATZISFOTIRQALD-UHFFFAOYSA-N	326.276	0.494	30	40	ECEB	
COC1(OC)N=C(N)[C@@]2(C#N)[C@@]1(C#N)[C@]21C(=O)N(C)c2ccccc21	100205477	AZHSAFNWLXWSGW-HRCADAONSA-N	337.339	0.252	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)NCCCn3cncn3)CC2)c1	45646964	PNRSWEWMCPWNGS-UHFFFAOYSA-N	340.391	0.467	30	40	ECEB	
N#Cc1cnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc1N	7461096	JPAFSSDBDQZJJD-UHFFFAOYSA-N	341.356	0.831	30	40	ECEB	
N#Cc1c2n(c(=O)n(CC(=O)NCCC3=CCCCC3)c1=O)CCC2	7861879	KLLOMUFLJIVZNZ-UHFFFAOYSA-N	342.399	0.835	30	40	ECEB	
CN(CC(=O)Nc1cc(C#N)cc(Br)n1)S(C)(=O)=O	585125400	QVBCZNBYUFHAQB-UHFFFAOYSA-N	347.194	0.546	30	40	ECEB	
CNC(=O)NC(=O)[C@H](C)N1CCN(c2cccc(F)c2C#N)CC1	29856798	QYBANGZWTRRBPI-NSHDSACASA-N	333.367	0.663	30	40	ECEB	
CN(CC(=O)N[C@@]1(C)CCS(=O)(=O)C1)Cc1cccc(C#N)c1	26325661	WCDKUFXGSOMVRX-INIZCTEOSA-N	335.429	0.683	30	40	ECEB	
CCOC(=O)c1c(O)n(/N=C/c2ccc(OC)c(OC)c2)n[n+]1C	33431725	FSWSNSICMAPKNG-CXUHLZMHSA-O	335.340	0.489	30	40	ECEB	
Cn1c(NCCCN2CCc3ccccc32)c(C#N)c(=O)n(C)c1=O	26774824	LHZGMMUCTSTQDT-UHFFFAOYSA-N	339.399	0.820	30	40	ECEB	
Cc1nnc(N2CCN(c3ccc4nncn4n3)CC2)c(C#N)c1C	69845666	DMZOAVJWUQKQQW-UHFFFAOYSA-N	335.375	0.729	30	40	ECEB	
C=CCN1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	5563225	XUOWZDVGVYVYKW-YPQGFXCPSA-N	332.403	0.134	30	40	ECEB	
Cc1ncc([N+](=O)[O-])n1CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1	96001635	CMIWSZPGPZOYJF-ZDUSSCGKSA-N	334.380	0.792	30	40	ECEB	
CN1C(=O)C(=NNc2cc(C(=O)O)ccc2Cl)C(=O)N(C)C1=O	38290768	MZKXZNDBUKLZKB-UHFFFAOYSA-N	338.707	0.857	30	40	ECEB	
Cn1c(NC[C@H](O)c2ccc(F)c(F)c2)c(C#N)c(=O)n(C)c1=O	42099017	QZWUCMYKSUPEPO-LBPRGKRZSA-N	336.298	0.379	30	40	ECEB	
N#Cc1ccc(OC[C@@H](O)CNC[C@H]2CN(C3CC3)CCO2)cc1	72268776	YNXKRPLRCJBNIB-WMZOPIPTSA-N	331.416	0.751	30	40	ECEB	
N#Cc1ccc(OC2CCN(CC(=O)N3CCNC3=O)CC2)cc1	69596692	HSMKICVYYOBZPZ-UHFFFAOYSA-N	328.372	0.953	30	40	ECEB	
C#CCNC(=O)[C@@H](C)N1CCN(C(=O)c2ccc(OC)cc2)CC1	27874763	PASMMTBPNYTAEK-CQSZACIVSA-N	329.400	0.591	30	40	ECEB	
Cn1c(NC[C@H]2COc3ccccc3O2)c(C#N)c(=O)n(C)c1=O	9949976	JRTUBPJJVPUKEM-JTQLQIEISA-N	328.328	0.208	30	40	ECEB	
CCN1CCN(CCC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CC1	73232292	KQGGQSVBSRUWEF-QGZVFWFLSA-N	335.496	0.706	30	40	ECEB	
CNC(=O)[C@@]1(COC)CCCN1S(=O)(=O)c1cccc(C#N)c1	591615163	WXJFILXBAIEPIM-HNNXBMFYSA-N	337.401	0.474	30	40	ECEB	
C[C@@](C#N)(NC(=O)Cn1nnn(-c2ccccc2Cl)c1=O)C1CC1	29950436	YCNNEHQXQVVYJZ-HNNXBMFYSA-N	346.778	0.891	30	40	ECEB	
C=C(C)CN(CC)C(=O)CN1CCC(C(=O)NCCCO)CC1	32928691	HRZXNGRILWORID-UHFFFAOYSA-N	325.453	0.622	30	40	ECEB	
Cn1cnc2c(N3C[C@@H]4CN(c5nccnc5C#N)C[C@@H]4C3)ncnc21	1888899288	KMLIYSCUVRTAGG-TXEJJXNPSA-N	347.386	0.598	30	40	ECEB	
Cc1nn(C)c2ncc(S(=O)(=O)N3CCN(CC#N)CC3)cc12	65613307	KHGJDGYZYBMMTG-UHFFFAOYSA-N	334.405	0.107	30	40	ECEB	
C=CCNC(=O)COC(=O)Cn1cnc2c(oc3ccccc32)c1=O	17152188	KZOZWPXUZOZYSB-UHFFFAOYSA-N	341.323	0.988	30	40	ECEB	
COc1nccc(N2CCOC[C@](O)(CN3CCCC3)C2)c1C#N	77376776	CCYJPRTVNHXUSD-KRWDZBQOSA-N	332.404	0.625	30	40	ECEB	
CN(C)C(=O)CNc1cc(C#N)ccc1S(=O)(=O)NCCCF	1615053395	OOXNASYETWTVBF-UHFFFAOYSA-N	342.396	0.696	30	40	ECEB	
CC(C)(C)[C@H](O)CN1CCN(CCC(=O)N(CC#N)CC#N)CC1	69653287	XDSGNWXYXSQLJU-OAHLLOKOSA-N	335.452	0.277	30	40	ECEB	
C=CCNC(=O)N1C[C@H]2CN(c3ncnc4c3ncn4C)C[C@@H]2C1	1888875848	NMXWWVQERJZQCB-VXGBXAGGSA-N	327.392	0.627	30	40	ECEB	
NCCCC#Cc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O	1848349766	CYOBFJDDKKEHGB-HNNXBMFYSA-N	325.368	0.538	30	40	ECEB	
C[C@H](OC(=O)COc1ccccc1C#N)C(=O)NC(=O)NC1CC1	12720789	BJWSYDZPVODFPM-JTQLQIEISA-N	331.328	0.857	30	40	ECEB	
CCCn1c(N/N=C/c2ccncc2)nc2c1c(=O)n(C)c(=O)n2C	4816236	SCPQNBVADNBQPW-VCHYOVAHSA-N	341.375	0.685	30	40	ECEB	
COCCN1CCC[C@H](NC(=O)C(=O)Nc2ccc(CC#N)cc2)C1	78602758	IESOZFCSJOZLTH-INIZCTEOSA-N	344.415	0.918	30	40	ECEB	
CCNS(=O)(=O)[C@@H]1CCN(C(O)=Nc2ncc(OC)s2)C1	330745386	SMBFRXFNWNKGON-MRVPVSSYSA-N	334.423	0.711	30	40	ECEB	
C#CCOc1ccc(C(=O)N2CCS(=O)(=O)[C@H]3COCC[C@H]32)cc1	585088185	OENGNHKNVZSMIZ-CVEARBPZSA-N	349.408	0.727	30	40	ECEB	
N#CCCN(CCC#N)C(=O)CN1CCC[C@@H](CN2CCOCC2)C1	69858877	OGEOWFIJRNZXAD-KRWDZBQOSA-N	347.463	0.687	30	40	ECEB	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC[C@H]2C[C@H](C)O)CC1	252486595	MBZVZEQGMPFCBX-YESZJQIVSA-N	336.480	0.914	30	40	ECEB	
CC/N=C(\O)NC(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1	23248746	HMJKEIHGQRPCHB-UHFFFAOYSA-N	329.404	0.726	30	40	ECEB	
CCOc1ccc(C(=O)C[n+]2ccc(C(=O)NCCO)cc2)cc1	4031890	FEKLHJWKVSGWFT-UHFFFAOYSA-O	329.376	0.978	30	40	ECEB	
CC#CCCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1	97378316	KQLUHJIYLFJWED-UHFFFAOYSA-N	348.428	0.576	30	40	ECEB	
NC(N)=NC1=NC(=O)[C@H](CC(=O)Nc2ccc3c(c2)OCCO3)S1	15107500	LGUFZZPLPCJECU-JTQLQIEISA-N	349.372	0.058	30	40	ECEB	
N#Cc1ccc(C(=O)Nc2ccc3c(c2)N(S(N)(=O)=O)CC3)nc1	71886386	YVUWHDOZTWDGQX-UHFFFAOYSA-N	343.368	0.772	30	40	ECEB	
N#Cc1ccc(N2CCN(C(=O)CCCn3cncn3)CC2)nc1	71820648	JELBTPWXSOUVAR-UHFFFAOYSA-N	325.376	0.674	30	40	ECEB	
C/C(C[C@H]1C[C@@H](COCCOC(C)C)OC1=O)=N/NC(N)=S	36169493	TXOIYQKACBWDQF-MJQZAILXSA-N	331.438	0.959	30	40	ECEB	
CCCCN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1	40387081	QGNYWWJZFHAXGB-UHFFFAOYSA-N	326.422	0.950	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CCN2C(=O)c3ccccc3C2=O)c1=O	10850051	LCAYVSDVZIKIGJ-UHFFFAOYSA-N	338.323	0.198	30	40	ECEB	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCOCC3(C)C)CC2)o1	65465000	FPHITNNNWUFFIF-UHFFFAOYSA-N	347.419	0.614	30	40	ECEB	
N#Cc1ncn(CC(=O)NCC2(N3CCOCC3)CCCCC2)n1	40485964	BQBPRNQXQDUJLS-UHFFFAOYSA-N	332.408	0.301	30	40	ECEB	
CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(C)(=O)=O)O1	143932995	CLCAOXSGSHWACR-ZKKRXERASA-N	338.378	0.359	30	40	ECEB	
O=C1C(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)=CO[C@@H]2C=CC=C[C@H]12	17067422	PARNJVILFIKCDT-FQNVXPIYSA-N	329.268	0.991	30	40	ECEB	
COc1ccc([C@@H](O)CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1	42100322	QWZKMUJQHUAFAX-ZDUSSCGKSA-N	330.344	0.110	30	40	ECEB	
COC[C@@H](C)N/C(N)=N/C[C@@H](C(=O)N1CCOCC1)c1ccccc1	72272579	QNMSGHRZPBPHRT-GDBMZVCRSA-N	348.447	0.568	30	40	ECEB	
CC[C@@H](O)CN1CCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1	69897051	NONNNBBJSQTBEX-OAHLLOKOSA-N	331.420	0.305	30	40	ECEB	
Cc1oc(NC(=O)CN2CCc3nn(C)c(=O)cc3C2)c(C#N)c1C	72302457	TYOVUEKPCXFBTQ-UHFFFAOYSA-N	341.371	0.859	30	40	ECEB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12	409297242	SSFHFZWMHDQLCB-LDDOYCOJSA-N	338.319	0.934	30	40	ECEB	
C[C@H]1CN(/C(O)=N/[C@H]2CCc3nc[nH]c3C2)CCN1S(C)(=O)=O	329744300	XSOSGVBUQDJKDI-QWRGUYRKSA-N	341.437	0.147	30	40	ECEB	
C=CCN(CC(=O)O)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1	92463971	VXLFESHXYOWHSN-UHFFFAOYSA-N	333.387	0.351	30	40	ECEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC	5018790	UOARMYSUAGLJTC-YRNVUSSQSA-N	330.296	0.685	30	40	ECEB	
CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(C#N)cc2)C1=O	6542151	ROKMZTLHGNILFF-UHFFFAOYSA-N	344.327	0.370	30	40	ECEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1	225479680	FJRZQZWVPBTNBZ-SNVBAGLBSA-N	326.316	0.115	30	40	ECEB	
C=CCOc1ccc(C(=O)N2C[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)cc1	1565555034	OMBQEYNLKSHVRG-ZFWWWQNUSA-N	336.413	0.967	30	40	ECEB	
N#Cc1ccc(CN2CCCN(Cc3nc(N)nc(N)n3)CC2)cc1	21405538	XWGHRDFONCUJGU-UHFFFAOYSA-N	338.419	0.616	30	40	ECEB	
COC(=O)c1nc(O)c(C#N)c(C(=O)OC)c1C(=O)c1cccnc1	8655378	OXLFPCAQZKXFSS-UHFFFAOYSA-N	341.279	0.858	30	40	ECEB	
Cc1cccc(N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)c1	12542260	NRRHDAQWGRHHQA-UHFFFAOYSA-N	339.399	0.591	30	40	ECEB	
CN(CCC#N)c1ccc(CNC[C@H](O)CN2CCOCC2)cc1	23624943	WGLDVTZVGUSDGV-SFHVURJKSA-N	332.448	0.819	30	40	ECEB	
CC(C)c1n[nH]c(=S)n1CCNc1c(C#N)c(=O)n(C)c(=O)n1C	71922344	PTCDSBQNGUNCNG-UHFFFAOYSA-N	349.420	0.445	30	40	ECEB	
CN(C)C(=O)Cn1cnc(NC(=O)COc2ccc(CC#N)cc2)n1	72296854	JKGNMYRLAHZSON-UHFFFAOYSA-N	342.359	0.450	30	40	ECEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C)cc1	5178161	SAMAVLHRYPCOQA-RQZCQDPDSA-N	342.359	0.805	30	40	ECEB	
Cc1nc(N2C[C@@H]3CN(c4nccc(C#N)n4)C[C@H]3C2)nc(O)c1F	1888860087	ZNQGXAURVWHHGZ-QWRGUYRKSA-N	341.350	0.864	30	40	ECEB	
COc1ccc([C@]2(C)NC(=O)N(C/C(O)=N/c3ncn[nH]3)C2=O)cc1	23143018	JRLGJHWYFGIRRS-HNNXBMFYSA-N	344.331	0.869	30	40	ECEB	
CNC(=S)/N=C(\NCCc1c[nH]cn1)Nc1nc(C)cc(C)n1	14730371	FLDANOFSNKASHF-UHFFFAOYSA-N	332.437	0.921	30	40	ECEB	
Cc1noc(C)c1S(=O)(=O)N(C)C1CN(c2nccnc2C#N)C1	1775974297	ZUEQAETUMQGEEO-UHFFFAOYSA-N	348.388	0.462	30	40	ECEB	
CO[C@@H]1[C@H]2CO[C@@H](O2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1O	103194812	NHNGITFELBRIPY-KSTCHIGDSA-N	330.358	0.200	30	40	ECEB	
CC(C)C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCOCC1	22535229	OUCQETRVPAPQDM-ZDUSSCGKSA-N	349.435	0.114	30	40	ECEB	
N/C(=N/OCC(=O)NC1CC1)c1ccccc1CN1CCC(O)CC1	65563308	PMXGTMPFYQHDCP-UHFFFAOYSA-N	346.431	0.559	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCc3n[nH]cc3C2)CC1	89268805	XPFFKWIUXKFRKD-INIZCTEOSA-N	330.436	0.460	30	40	ECEB	
CNC(=O)[C@H]1CCc2ncc(CNC(=O)C3(C#N)CCCC3)n2C1	1565555193	AFGYWKWYAFBSCT-LBPRGKRZSA-N	329.404	0.892	30	40	ECEB	
CS(=O)(=O)OCCCc1nc2ccccc2n1S(C)(=O)=O	6173861	QQCSFJHSHXIVMI-UHFFFAOYSA-N	332.403	0.753	30	40	ECEB	
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC#Cc1ccccc1	47432210	GCZHUPXCLWIHMD-UHFFFAOYSA-N	333.347	0.858	30	40	ECEB	
Cc1cnn(C[C@H]2CCCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)c1	72276484	XVEXVVLQHABIFU-CYBMUJFWSA-N	342.403	0.520	30	40	ECEB	
C#CCN1CCCC[C@@H]1C(=O)NCCc1nc(-c2ncccn2)no1	72232596	FSIAPKSVWABEMC-CYBMUJFWSA-N	340.387	0.673	30	40	ECEB	
N#Cc1ccc(CN2CCN(C[C@H](O)CN3CCOCC3)CC2)cc1	48237284	PMIMDNMMAJLZHI-IBGZPJMESA-N	344.459	0.369	30	40	ECEB	
C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCOCC2)C1=O	58180190	NBPWJTCNXDQHBV-QGZVFWFLSA-N	342.355	0.184	30	40	ECEB	
C#CCN(C(=O)CCNC(=O)OC(C)(C)C)[C@@H]1CCS(=O)(=O)C1	69558322	DJIVERBFVMYZCJ-GFCCVEGCSA-N	344.433	0.550	30	40	ECEB	
O=C1C(Cl)=C(N2CCOCC2)C(=O)C(Cl)=C1N1CCOCC1	2568448	BEUXSCOHTNUOOS-UHFFFAOYSA-N	347.198	0.703	30	40	ECEB	
O=C([C@H]1CC[C@H]2O[C@@H]2C1)N1CCN(C(=O)[C@@H]2CC[C@H]3O[C@@H]3C2)C1=O	101188242	NLRDETPBHSWRMD-KLVXDSBYSA-N	334.372	0.912	30	40	ECEB	
C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCOC	67870682	YFEBVOJPUQKYJV-HRCADAONSA-N	340.537	0.925	30	40	ECEB	biogenic,in-vitro
CNC(=O)NC(=O)CCCN1CCCN(c2ncccc2C#N)CC1	69591814	VXJYWFCDRLCHJP-UHFFFAOYSA-N	344.419	0.701	30	40	ECEB	
CN/C(=N\Cc1nnc(C(C)C)s1)NCCN1CCOCC1	195537542	GLVJUVDFIQOHLD-UHFFFAOYSA-N	326.470	0.659	30	40	ECEB	
C#C[C@H](NC(=O)CN1C(=O)COc2ccccc21)C1CCOCC1	583651343	KIWVNAYJZKPEEX-AWEZNQCLSA-N	328.368	0.957	30	40	ECEB	
Cc1cc(/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c(Cl)cc1Cl	255190002	UIMVECQHTDXIKG-JKHQHTHCSA-N	338.187	0.440	30	40	ECEB	
N#Cc1cc(NC(=O)N2CCN(C3CC3)[C@@H](C(N)=O)C2)ccc1F	1616034320	BKMQQPPPMGKSBO-CQSZACIVSA-N	331.351	0.863	30	40	ECEB	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CC(=O)N(C)C1	47011503	GSGUEIQGDYHARV-INIZCTEOSA-N	328.416	0.927	30	40	ECEB	
C[C@@H]1CN(CCNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)C[C@@H](C)O1	65607109	BLVKNVKREUNWRA-VXGBXAGGSA-N	348.378	0.861	30	40	ECEB	
N#CCCN(Cc1ccccn1)C(=O)CN1CCCC[C@@H](O)C1=O	591704575	YTEHFTFKWMIFGC-OAHLLOKOSA-N	330.388	0.697	30	40	ECEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1	8298101	QNJXJKFBVSJZKG-BMFZPTHFSA-N	333.436	0.168	30	40	ECEB	biogenic,in-vitro
N/C(=N/C[C@@H]1CCCO1)NCCN1CCN(Cc2ccccc2)CC1	58159540	RKQUJIZNFNFLHB-SFHVURJKSA-N	345.491	0.888	30	40	ECEB	
CN(C)c1ccc(/C=C/C(=O)c2c(O)n(C)c(=O)n(C)c2=O)cc1	5370653	DCYDYGCKHHOMDN-JXMROGBWSA-N	329.356	0.752	30	40	ECEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC	4723735	JYIRBIRGMIAISZ-DHZHZOJOSA-N	330.365	0.964	30	40	ECEB	
Cc1nn(CC(=O)NC(=O)NC2CCCCC2)c(=O)c(C#N)c1C	7442121	CASWDIWBUPZVHY-UHFFFAOYSA-N	331.376	0.890	30	40	ECEB	
C=CCN/C(=N\CCN1CCOCC1)NC[C@@H](C)Cn1cccn1	73373067	VYCWEFZLYHKCFK-MRXNPFEDSA-N	334.468	0.573	30	40	ECEB	
Cc1nc2n(n1)CCC[C@H]2N/C(=N/C1CCCC1)NCC(=O)N(C)C	195563364	DVCRNJVYYYSTFY-CQSZACIVSA-N	347.467	0.987	30	40	ECEB	
C#C[C@@H](NC(=O)CN1C(=O)COc2ccccc21)C1CCOCC1	583651346	KIWVNAYJZKPEEX-CQSZACIVSA-N	328.368	0.957	30	40	ECEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2nnc(C)o2)c1	79105957	LTEXPMFILCADEF-SNVBAGLBSA-N	348.384	0.781	30	40	ECEB	
CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCC#N)c1	22268476	DBJJWWHXPYVSNW-UHFFFAOYSA-N	327.362	0.021	30	40	ECEB	
Cc1c(NC(=O)Cn2c(=O)c(C#N)cn(C)c2=O)cccc1[N+](=O)[O-]	11458187	HGNKUHAHDZXZPA-UHFFFAOYSA-N	343.299	0.274	30	40	ECEB	
Cn1nc(C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)ccc1=O	225479633	STNJOMONDVINRG-NSHDSACASA-N	340.343	0.126	30	40	ECEB	
CC1(C)OB(c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)OC1(C)C	169974940	FRVNOJGKCBLRAM-UHFFFAOYSA-N	342.160	0.735	30	40	ECEB	
N/N=C(/c1ccc(Br)cc1)C12CN3CN(CN(C3)C1)C2	341887	NLLVRAZZKSXBKF-LGMDPLHJSA-N	336.237	0.918	30	40	ECEB	
CCCCCCCCCCCCNC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	100691847	OBCUVDZSNDPSHI-ZJPYXAASSA-N	349.512	0.933	30	40	ECEB	
CCc1nc([C@H]2CCCN(c3c(C#N)c(=O)n(C)c(=O)n3C)C2)no1	72279238	CCDHALCCFTVCTK-JTQLQIEISA-N	344.375	0.285	30	40	ECEB	
CCOC(=O)C#CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C	1616035004	ZFHLVMUEWGUSQC-UHFFFAOYSA-N	326.330	0.748	30	40	ECEB	
N=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[n+]([O-])c1N	16545150	VTVHMVDEAJJPOS-REZTVBANSA-N	341.287	0.901	30	40	ECEB	
COc1ccc(C(=O)C[C@]2(C#N)C(N)=C(C(N)=O)CC2(C#N)C#N)cc1	100245053	BDSCPMYYPYGWNI-SFHVURJKSA-N	349.350	0.913	30	40	ECEB	
C=CCNC(=O)CN1CCN(CC(=O)Nc2cc(C(C)C)no2)CC1	22474600	WQDYLAMWLAWSPM-UHFFFAOYSA-N	349.435	0.656	30	40	ECEB	
N#Cc1ccc(F)c(CN2CCN(CCN3C(=O)CCC3=O)CC2)c1	81056720	MZSHNAPFHHJOID-UHFFFAOYSA-N	344.390	0.964	30	40	ECEB	
Cc1nc(CN2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)no1	71914097	KTWBDCXZHARZFN-UHFFFAOYSA-N	347.400	0.756	30	40	ECEB	
CC[C@@H](C)NC(=O)CCN/C(=N\C1CC1)NCCN1CCOCC1	73373874	PXXMOBJPQFZNJZ-CQSZACIVSA-N	339.484	0.321	30	40	ECEB	
COc1ccc(C(=O)C2=C3NCCN3C(=O)[C@@H]2CC(=O)O)cc1OC	62716249	PUEQDHZCWPGKBT-SNVBAGLBSA-N	346.339	0.634	30	40	ECEB	
CCCCOC(=O)c1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1	408719528	FOYXBNOQMXHUOD-UHFFFAOYSA-N	332.316	0.777	30	40	ECEB	
C=CCN1CCC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1=O	96157795	LYKFJNAOFJYTEC-UHFFFAOYSA-N	338.433	0.609	30	40	ECEB	
C#CCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	12895558	QJCADXQUWHRBPW-UHFFFAOYSA-N	341.820	0.989	30	40	ECEB	
N#Cc1ccnc(N2CCN(c3ncccc3S(N)(=O)=O)CC2)c1	69701795	BUTSCFTWMIHAGS-UHFFFAOYSA-N	344.400	0.322	30	40	ECEB	
CO[C@H]1O[C@@H]2CO[C@@H]([C@H]1OS(=O)(=O)c1ccc(C)cc1)[C@@H]2O	104052083	SNGVHYGCQOEARP-KSTCHIGDSA-N	330.358	0.200	30	40	ECEB	
C#CCNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1	12694488	MUIVYHBQNGBQKM-BETUJISGSA-N	336.413	0.848	30	40	ECEB	
N#Cc1ccsc1NC(=O)CCN1CCO[C@H](Cn2cncn2)C1	70011462	KVQDQQYOVMEXIJ-ZDUSSCGKSA-N	346.416	0.941	30	40	ECEB	
C#CCNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	8389757	MUIVYHBQNGBQKM-CHWSQXEVSA-N	336.413	0.848	30	40	ECEB	
Cc1csc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)n1	42156721	VXYSZCKOZPFBLX-UHFFFAOYSA-N	331.357	0.620	30	40	ECEB	
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	56140003	IPCGROAGZCFGNA-ZDUSSCGKSA-N	340.426	0.922	30	40	ECEB	
CC(C)n1c(N/N=C/c2ccncc2)nc2c1c(=O)n(C)c(=O)n2C	9357945	ZGJGNMKQTZSXHK-GIJQJNRQSA-N	341.375	0.856	30	40	ECEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1ccncc1	9476607	CTZSFIAKVKXLJU-MTGAGTIPSA-N	338.414	0.532	30	40	ECEB	
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	248237946	CTRCWYGGVOETGG-JSRQGNBESA-N	347.452	0.697	30	40	ECEB	
N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)C2CC(O)C2)C3)nc1	585108967	IJKDJLRNULAJFP-UUDIZGDISA-N	343.383	0.578	30	40	ECEB	
COc1cc([C@@H]2[C@@H](C#N)C(=O)NC(=O)[C@H]2[n+]2ccccc2)ccc1O	101229655	MDNYYRFXZQVXDF-WQVCFCJDSA-O	338.343	0.809	30	40	ECEB	
O=[N+]([O-])C(F)(CC/N=C(/Cl)C(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	103742680	JKFANIJETXZQFH-YCRREMRBSA-N	335.563	0.367	30	40	ECEB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)NCc2ccc(C#N)cc2)C1	46046308	HGKGWFPRKJFHPG-CQSZACIVSA-N	336.417	0.781	30	40	ECEB	
N#CCCCOC(=O)[C@H]1C[C@@H](O)CN1C(=O)COc1ccccc1	75145621	YCNPIUNKXOKYIW-UKRRQHHQSA-N	332.356	0.874	30	40	ECEB	
N#CC1(CS(=O)(=O)N[C@@H]2CCC[C@@H]2N2CC[C@@H](O)C2)CCCC1	591633426	QSYQXDPUEBPVDF-KFWWJZLASA-N	341.477	0.977	30	40	ECEB	
CNC(=O)[C@@]1(COC)CCCN1S(=O)(=O)c1ccccc1C#N	591613034	KLUUFBHNSQBDSD-HNNXBMFYSA-N	337.401	0.474	30	40	ECEB	
C=CCNC(=O)CN1CCN([C@H](CC)C(=O)Nc2cc(C)on2)CC1	36626395	YVHBULGXLJQRHI-CQSZACIVSA-N	349.435	0.620	30	40	ECEB	
C=CCN1CCO[C@H]2CN(C(=O)c3cccc(=O)n3C)CC[C@@H]2C1	1565553310	SVHJYJYQYRJNNA-ZBFHGGJFSA-N	331.416	0.734	30	40	ECEB	
N#Cc1ccc(CCC(=O)NCCOCCN2C(=O)CCC2=O)cc1	575619114	GUFGFLAUSBXEFD-UHFFFAOYSA-N	343.383	0.773	30	40	ECEB	
COc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)c(OC)c1	100157813	RABNCHVJFDEXSF-VNQPRFMTSA-N	340.339	0.892	30	40	ECEB	
Cc1c(N/N=C2/C(=O)N=C(O)N=C2N)c(=O)n(-c2ccccc2)n1C	105905247	PXAJXDHWUKHDGX-RGVLZGJSSA-N	341.331	0.064	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)c2ccc3c(c2)CCO3)c1=O	10856308	GAWGYCFUYXJDIM-UHFFFAOYSA-N	325.324	0.719	30	40	ECEB	
C#CCNS(=O)(=O)C[C@@H]1CC2(CO1)CN(C(=O)OC(C)(C)C)C2	1616034960	XHRNLHSFYNCRLO-LBPRGKRZSA-N	344.433	0.565	30	40	ECEB	
CCOC(=O)C(=O)/C(=C/NC(=S)c1ccncc1)C(=O)OCC	103014838	GENPCXZFXXLEPK-LUAWRHEFSA-N	336.369	0.926	30	40	ECEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@@H]1CCC(=O)N1	5787114	DKIAGQQFJVDKOO-NSHDSACASA-N	332.272	0.227	30	40	ECEB	
C#CCN1CCCC[C@H]1C(=O)N(C)CCN(C)C1CCN(C)CC1	71904005	GZMNEDWTXRSDPS-SFHVURJKSA-N	334.508	0.959	30	40	ECEB	
Cn1c(=O)c2c(ncn2CCOc2ccc(C#N)cc2)n(C)c1=O	21984178	VKLJUQQSLKLOEI-UHFFFAOYSA-N	325.328	0.384	30	40	ECEB	
N#Cc1ccccc1N1CCN(CCC(=O)N2CCOCC2)CC1	69324943	XBYVNISRXJZQKY-UHFFFAOYSA-N	328.416	0.929	30	40	ECEB	
CCn1c(N/N=C/c2ccccn2)nc2c1c(=O)n(C)c(=O)n2C	4816309	KFVYPQGXTFYWTI-RQZCQDPDSA-N	327.348	0.295	30	40	ECEB	
C#CCN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)OC)o1	71886594	ASUVKOMIMYVFAQ-NSHDSACASA-N	327.358	0.869	30	40	ECEB	
C[C@@H]1CCN(C(=O)c2ncn(C)n2)C[C@@H]1CN=c1cc[nH]c(C#N)n1	1039864719	MLTDSOLUVCDMFM-NEPJUHHUSA-N	340.391	0.109	30	40	ECEB	
CCS(=O)(=O)NCC/N=C(/N)NCc1ccc(OC)c(OC)c1	71847238	CXJWEEQSHXPJJL-UHFFFAOYSA-N	344.437	0.047	30	40	ECEB	
CCOc1cccc(CNC(=O)CCn2cc(C#N)c(O)nc2=O)c1	585121612	UBZVNQGXRBLWQR-UHFFFAOYSA-N	342.355	0.926	30	40	ECEB	
COC(=O)[C@@]1([C@H](C)C(=O)c2ccccc2)NC(=S)NC(=O)[C@H]1C#N	6442795	UEIMHSYTMWPFLG-RDGWCUKFSA-N	345.380	0.561	30	40	ECEB	
C=CCNC(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1	50536010	BVFGZTRWGRZXNH-UHFFFAOYSA-N	326.422	0.431	30	40	ECEB	
CCOCCC/N=C(/NCCCN(C)CCOC)N1CCOCC1	72283336	SFIOUYFEOKYDJD-UHFFFAOYSA-N	344.500	0.659	30	40	ECEB	
C=CCOc1ccc(NC(=O)C(=O)NCCN2CCOCC2)cc1	408707728	CZQIDJVOKNSSER-UHFFFAOYSA-N	333.388	0.638	30	40	ECEB	
Cn1c(O)c(C(=O)/C=C/c2cn(C(C)(C)C)nn2)c(=O)n(C)c1=O	585086318	YPIIBLIYKUGANK-VOTSOKGWSA-N	333.348	0.032	30	40	ECEB	
CN1O[C@@H](Cn2cc(C#N)c(=O)n(C)c2=O)C[C@@H]1c1ccccc1	8857078	WDQCSKQKXTWPGJ-HUUCEWRRSA-N	326.356	0.796	30	40	ECEB	
Cc1cnn(C[C@H]2CN(/C(O)=N/CCc3nc(C)no3)CCO2)c1	329227662	BHXNEPOFDGWLSP-CYBMUJFWSA-N	334.380	0.740	30	40	ECEB	
CN1C[C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)Cc2ccccc21	585132810	XANIAPGLKAESQS-GFCCVEGCSA-N	325.372	0.429	30	40	ECEB	
C[C@@H](NC(=O)C[C@H]1S/C(=N/N=C/c2ccco2)NC1=O)C(=O)O	6931846	QCJKXMUQFJCAJK-DZXQEHLJSA-N	338.345	0.181	30	40	ECEB	
COc1ccc(N(CCC(N)=O)C(=O)Cn2cnc(C#N)n2)cc1	21915131	VCPKZJCKVJENFF-UHFFFAOYSA-N	328.332	0.067	30	40	ECEB	
C#CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NC(C)=O	72932923	IBLGKSKAZKNPNR-SISKNIMQSA-N	347.367	0.341	30	40	ECEB	
COC[C@H](/N=C(/O)N1CCOC[C@@H]1[C@@H]1CCC[C@@H]1O)[C@@H]1CCCO1	329209644	YLWWNTAWVJGHHK-QMHWVQJVSA-N	342.436	0.956	30	40	ECEB	
CC(C)[C@H](C#N)NC(=O)[C@H]1CN(c2nccn3cnnc23)C[C@@H]1C	89937119	SNKLSNXMASHVOY-AVGNSLFASA-N	327.392	0.861	30	40	ECEB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12	409297241	SSFHFZWMHDQLCB-BASYENTBSA-N	338.319	0.934	30	40	ECEB	
O=C1N[C@H]2CS[C@@H](CCCCC(=O)ON3C(=O)CCC3=O)[C@@H]2N1	59662295	YMXHPSHLTSZXKH-MWODSPESSA-N	341.389	0.319	30	40	ECEB	
CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	70670170	JXLKQDFJNOXCNT-UYJHQMFVSA-N	333.425	0.307	30	40	ECEB	
N#Cc1ccc(OC[C@@H](O)CN2C(=O)N[C@]3(CCSC3)C2=O)cc1	24096874	UJHAQCAICPQWFR-LRDDRELGSA-N	347.396	0.725	30	40	ECEB	
CCN1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101314900	XTRBXVNNAWRUTF-PAZYLZFVSA-N	334.419	0.358	30	40	ECEB	
N#Cc1cccc(S(=O)(=O)N2CCN(CC(=O)NC3CC3)CC2)c1	12876004	LNVRTBYVVUWXRI-UHFFFAOYSA-N	348.428	0.143	30	40	ECEB	
N#Cc1ccccc1N1CCN(C(=O)NCCN2CCOCC2)CC1	69621730	BZWFAMMOPLONFZ-UHFFFAOYSA-N	343.431	0.722	30	40	ECEB	
Cc1nn(CC(=O)NCC/N=C/c2ccnn2C)c(C)c1[N+](=O)[O-]	2733850	UQGCSNJEFVIVGD-OVCLIPMQSA-N	333.352	0.377	30	40	ECEB	
CN(CCN(C)C1CCCCC1)c1c(C#N)c(=O)n(C)c(=O)n1C	65548431	MTECTEWZDJGXFI-UHFFFAOYSA-N	333.436	0.656	30	40	ECEB	
C#Cc1cccc(NC(=O)N[C@@H](C)C(=O)N2CCS(=O)(=O)CC2)c1	71911735	LOQBPCAIYJBOEA-LBPRGKRZSA-N	349.412	0.435	30	40	ECEB	
N#Cc1cnccc1N1CCN(c2ccccc2S(N)(=O)=O)CC1	585082589	MJAZFOYCVUQASH-UHFFFAOYSA-N	343.412	0.927	30	40	ECEB	
Cc1nc(N2CCN(C(=O)CNc3ccc(C#N)cc3)CC2)n[nH]1	585127071	PHXMUHWUBFSAGM-UHFFFAOYSA-N	325.376	0.746	30	40	ECEB	
Cc1c(C#N)c(=O)n(CC(=O)N2CCC[C@@H]3CCCC[C@H]32)c(=O)n1C	585133024	NYJZCPNSGLBCFA-DZGCQCFKSA-N	344.415	0.908	30	40	ECEB	
Cc1noc(CN2CCC(OCC#CCN3CCN(C)CC3)CC2)n1	1889089356	AGOJMKXVONVTOJ-UHFFFAOYSA-N	347.463	0.610	30	40	ECEB	
N#Cc1ccc(CN2CCO[C@H](C(=O)N3CCOCC3)C2)c(F)c1	1889119559	DXGIUJLRQBLDFZ-INIZCTEOSA-N	333.363	0.757	30	40	ECEB	
N#Cc1ccc(N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)nc1	40484981	QZWFAOAMIUXUJD-UHFFFAOYSA-N	341.415	0.894	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@@H]2C[C@H](C)OC2=O)cc1	40479809	VPUHMLJRKJYJTF-GXFFZTMASA-N	337.353	0.459	30	40	ECEB	
C=CCN1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101221626	XUOWZDVGVYVYKW-OGJDZEFESA-N	332.403	0.134	30	40	ECEB	
CCOC[C@@H](O)CN1CCN(C(=O)Cc2ccc(C#N)cc2)CC1	69878217	DXGALLIXUHTXFG-KRWDZBQOSA-N	331.416	0.642	30	40	ECEB	
N=C(N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O)N[N+](=O)[O-]	408718178	OMODDIIUWUDFCG-JYOAFUTRSA-N	347.085	0.702	30	40	ECEB	
N/C(=N/CCCN1CCN(c2ccccc2F)CC1)N1CCOCC1	97012210	KPFFCHNSSJOEKW-UHFFFAOYSA-N	349.454	0.985	30	40	ECEB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2sccc2C#N)n(C)c1=O	7064707	OWOHORWFYDCVLY-UHFFFAOYSA-N	344.356	0.006	30	40	ECEB	
O=C1C=C(O)C=C(O)/C1=C1\C(=O)[C@H](c2c(O)cc(O)cc2O)[C@@H]1O	100928504	MSNCAPFRVXZOPA-PDPOEPHVSA-N	332.264	0.594	30	40	ECEB	
N#Cc1ccnc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)n1	1888844459	KPGABFRDOSWEJN-UHFFFAOYSA-N	326.360	0.744	30	40	ECEB	
CCN(Cc1ccc(C#N)cc1F)C(=O)CN1CCN(CCO)CC1	69655536	QOKDEVBVUJRQIB-UHFFFAOYSA-N	348.422	0.656	30	40	ECEB	
CS(=O)(=O)N1CCC[C@@H](C(=O)[C@H](C#N)C(=O)NC2CCCC2)C1	106867315	UCFSPIVXBHVQHB-YPMHNXCESA-N	341.433	0.426	30	40	ECEB	
N#Cc1cnc(N2CCN(C(=O)CN3CCOCC3)CC2)c(Cl)c1	58343793	RMLGDAYFHWTNQA-UHFFFAOYSA-N	349.822	0.587	30	40	ECEB	
N#Cc1cnc(N2CCN(CC(=O)N3CCOCC3)CC2)c(Cl)c1	58333186	BAQQTBUDHJPRTK-UHFFFAOYSA-N	349.822	0.587	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)Cc2ccccc2OC)CC1	69421001	DVFLTVULNIBTQG-UHFFFAOYSA-N	343.427	0.521	30	40	ECEB	
C[C@H](CC#N)NS(=O)(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCO1	583651257	JOGOADDVNDFCSI-VXGBXAGGSA-N	347.437	0.844	30	40	ECEB	
N#CC1(C(=O)N2C[C@H]3ON=C(C(=O)N4CCOCC4)[C@H]3C2)CCCC1	1565544557	MUTUFIWRWMNWRL-QWHCGFSZSA-N	346.387	0.142	30	40	ECEB	
COc1cc(/C=N/N=C(/S)NCCN2CCOCC2)ccc1O	20786234	YKMFALQGVCDXMM-GZTJUZNOSA-N	338.433	0.942	30	40	ECEB	
CS(=O)(=O)OC[C@H]1C2CCC(CC2)[C@@H]1COS(C)(=O)=O	1744369	OGJFGFYUOBEMRG-QQFIATSDSA-N	326.436	0.991	30	40	ECEB	
NS(=O)(=O)c1ccc(N/C(S)=N\CCc2c[nH]cn2)cc1	6622514	RJDIAVCIEGETQB-UHFFFAOYSA-N	325.419	0.998	30	40	ECEB	
N#Cc1c2n(c(=O)n(C[C@@H](O)COc3ccccc3)c1=O)CCC2	25464061	YDNFKKMLPSWTRT-GFCCVEGCSA-N	327.340	0.268	30	40	ECEB	
CC(=O)c1ccc(N/N=C(/C(=O)N2CCOCC2)C(N)=S)cc1	6905826	ZQFCGWINWVWUIR-QGOAFFKASA-N	334.401	0.802	30	40	ECEB	
N#Cc1ccc(C(=O)N2CC[C@H](Nc3ccc4nccn4n3)C2)nc1	552150368	AMRHYVOMBQMJMH-ZDUSSCGKSA-N	333.355	1.323	30	40	ECEB	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CC[C@@H](O)C2)CC1	97230962	YYOIKQBRHFRSLR-IAGOWNOFSA-N	346.406	0.601	30	40	ECEB	
O=C(Cn1cc(/C=N/n2cnnc2)c2ccccc21)N1CCOCC1	408962251	RJFLKQVKNKXMMF-AWQFTUOYSA-N	338.371	0.974	30	40	ECEB	
Cn1c(=O)ccn(CC(=O)Nc2cc(C#N)cn2C(C)(C)C)c1=O	75607156	SIVBNDPNELRISV-UHFFFAOYSA-N	329.360	0.614	30	40	ECEB	
N#Cc1c(NC(=O)C(=O)NCCN2CCOCC2)sc2c1CCC2	20588767	KVLNTAHVWMCFMG-UHFFFAOYSA-N	348.428	0.495	30	40	ECEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	101310943	IYZUQDVUWLVBFI-HAPAKHMDSA-N	340.426	0.934	30	40	ECEB	
CCS(=O)(=O)N1CCC(C(=O)N(CCC#N)CCC#N)CC1	58307821	HILMIELKRVEYEJ-UHFFFAOYSA-N	326.422	0.704	30	40	ECEB	
CC(C)C[C@@H](C#N)NC(=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1	69898656	CDPSWBRPKUWIOP-GJZGRUSLSA-N	336.436	0.222	30	40	ECEB	
CC(=O)N(C)Cc1cccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)c1	42099463	GJLFAMHMDPSYOT-UHFFFAOYSA-N	341.371	0.678	30	40	ECEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OCC#N)cc1)NC(=O)N2	32075063	BOOVHZIGBVTUDT-GFCCVEGCSA-N	341.327	0.211	30	40	ECEB	
CS(=O)(=O)N1CC[C@@H](CS(=O)(=O)Oc2ccc(C#N)cc2)C1	585115482	BUGKBXNLSFASND-GFCCVEGCSA-N	344.414	0.548	30	40	ECEB	
C[C@@H](C(=O)Nc1ccccc1C#N)N1CCC[C@](O)(CC(N)=O)C1	591646774	ZTLLQKVAZXKWQR-SJCJKPOMSA-N	330.388	0.588	30	40	ECEB	
CC(=O)N1CCc2cc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)ccc21	12586811	NZONHHJPINDPAZ-UHFFFAOYSA-N	339.355	0.608	30	40	ECEB	
CN/C(=N/Cc1cn(-c2ccccc2)nn1)NCCN1CCOCC1	87001630	RTMPBMRWHNJYDS-UHFFFAOYSA-N	343.435	0.265	30	40	ECEB	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCNCCO)cc1	19972727	RXELSZAUQBDHMX-OAHLLOKOSA-N	334.372	0.562	30	40	ECEB	
Cc1nc(N2C[C@@H]3CN(c4nccc(C#N)n4)C[C@@H]3C2)nc(O)c1F	1888860086	ZNQGXAURVWHHGZ-PHIMTYICSA-N	341.350	0.864	30	40	ECEB	
CS(=O)(=O)NC[C@H]1OC[C@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]12	107208031	MPCXTCARCWJZRZ-BRWVUGGUSA-N	349.456	0.944	30	40	ECEB	
Cc1nc(CN2CCN(c3nccc(C#N)c3[N+](=O)[O-])CC2)n[nH]1	96005707	IKKDSKWCUJFXRC-UHFFFAOYSA-N	328.336	0.610	30	40	ECEB	
Cc1cc(C(=O)N2CC[C@]3(C2)C(=O)N(C(C)C)CCN3CC#N)[nH]n1	96229649	VXDXVBUFGYTAJU-KRWDZBQOSA-N	344.419	0.379	30	40	ECEB	
N#CC1(NC(=O)CN2CCO[C@@H](CNc3cccnn3)C2)CCCC1	78894086	AOSTUNWQXBXCTA-AWEZNQCLSA-N	344.419	0.542	30	40	ECEB	
CS(=O)(=O)OC[C@H]1C2[C@H]3C4C5[C@@H]3C([C@@H]5[C@@H]42)[C@H]1COS(C)(=O)=O	101045082	VFBBYWVUHSRQNA-IFXIRGTISA-N	348.442	0.169	30	40	ECEB	
COc1ccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)n2N)cc1O	27525709	IGPOKMKCPDDRTN-CAOOACKPSA-N	332.364	0.810	30	40	ECEB	
C#CCNC(=O)COC(=O)c1cc(OC)c(OCC)cc1[N+](=O)[O-]	7997234	QAWPPSPTCQMEHE-UHFFFAOYSA-N	336.300	0.908	30	40	ECEB	
N#Cc1ccc(N2CCCN(CC(=O)N3CCOCC3)CC2)cc1	46085751	RMHUBLCKRTUHGC-UHFFFAOYSA-N	328.416	0.929	30	40	ECEB	
CCOC(=O)Cc1cc(=O)[nH]c(/N=C(/N)Nc2ccccc2OC)n1	20064248	WLFWTNUEPUYITI-UHFFFAOYSA-N	345.359	0.942	30	40	ECEB	
COc1ccc([C@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1OC	100157821	QYCLOXBFDRXWNW-CWRNSKLLSA-N	340.339	0.892	30	40	ECEB	
COC(=O)[C@@]1(CC(=O)c2ccccc2)NC(=S)NC(=O)[C@@H]1C#N	6384939	ZFTNHHXQTSRJHM-BONVTDFDSA-N	331.353	0.315	30	40	ECEB	
CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	8755456	JXLKQDFJNOXCNT-CQJMVSDSSA-N	333.425	0.307	30	40	ECEB	
CCc1nnc2n1CCN(C[C@@H](O)COc1ccc(C#N)cc1)C2	69492984	YLDCOUJCFKKWHT-CQSZACIVSA-N	327.388	0.968	30	40	ECEB	
Cc1nnc(N/N=C\c2ccccc2I)n1N	408972827	FYKDDGHFNFYONM-MLPAPPSSSA-N	342.144	1.351	30	40	ECEB	
O=C(O)C[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2O)NC1=O	8994901	OIZIVDSMFGFTIA-XEPABTDDSA-N	338.301	0.697	30	40	ECEB	
COC(=O)C(CC#CCN1CCOCC1)CC#CCN1CCOCC1	19594291	JKYIWKYMMVSCDE-UHFFFAOYSA-N	348.443	0.227	30	40	ECEB	
COc1cccc2c1OC[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)C2	69518929	YUUMRXBVFWTWJI-NSHDSACASA-N	342.355	0.380	30	40	ECEB	
N#Cc1cccc(OCc2ccoc2C(=O)NCCS(N)(=O)=O)c1	69451311	IAASTTGDRCRRDI-UHFFFAOYSA-N	349.368	0.749	30	40	ECEB	
C=CCNC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1	12029238	HGSXTGIRKLPYHV-ZDUSSCGKSA-N	343.426	0.563	30	40	ECEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)CN2CCCC2=O)CC1	47460692	OUPXTBKWJBGMTD-UHFFFAOYSA-N	343.387	0.695	30	40	ECEB	
CN(CCC#N)C(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O	58203401	RPLOFJIHWGWRBB-UHFFFAOYSA-N	333.369	0.979	30	40	ECEB	
CCN(C[C@H](C)C#N)C(=O)c1cc(S(N)(=O)=O)ccc1OC	58406401	DZOKCVLWPJELKF-SNVBAGLBSA-N	325.390	0.964	30	40	ECEB	
CSc1ncc(C#N)c(N2CCN(S(=O)(=O)C3CC3)CC2)n1	1889138816	NRZCRZVMEQQOPS-UHFFFAOYSA-N	339.446	0.684	30	40	ECEB	
C#CCN(C[C@@H]1CCCO1)C(=O)NC[C@H](c1cnn(C)c1)N(C)C	72287728	CPFBEGLLFQTOGK-JKSUJKDBSA-N	333.436	0.847	30	40	ECEB	
C#CCN(CC#C)C(=O)c1cc(S(N)(=O)=O)cc(Cl)c1F	95979469	SUWFZSBQRNRGEL-UHFFFAOYSA-N	328.752	0.835	30	40	ECEB	
CC/N=C(/NC[C@@H]1CCCN(C)C1)N[C@H]1CCCN(CCOC)C1	108458785	ZUDCDLVQZYZYJR-IRXDYDNUSA-N	339.528	0.994	30	40	ECEB	
C=CCNC(=O)CN(C)S(=O)(=O)c1cc(OC)ccc1OC	16187766	CHIITJSHTBAATK-UHFFFAOYSA-N	328.390	0.627	30	40	ECEB	
Cn1cc(CCNC(=O)N2CCN(c3cc(C#N)ccn3)CC2)cn1	46988021	RBNLFUASUJRKQE-UHFFFAOYSA-N	339.403	0.761	30	40	ECEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2nnc(C)o2)c1	79105962	LTEXPMFILCADEF-JTQLQIEISA-N	348.384	0.781	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)c2ccccc2F)C1=O	58244475	IPROVFXDVJPVSB-JTQLQIEISA-N	333.319	0.980	30	40	ECEB	
CC(C)C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCCC1	44406510	CDUJOWUNHIKKRZ-CYBMUJFWSA-N	333.436	0.878	30	40	ECEB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3C4C5[C@]6(C[C@H]7O[C@H]7C[C@]516)[C@H]2[C@@H]43	104283711	FSGVRLQKNMDAJI-HUUSCTDISA-N	347.374	0.950	30	40	ECEB	
C=CCN1CCO[C@H]2CCN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]21	2055746112	MALUPZCTYJMKAW-KBPBESRZSA-N	340.449	0.460	30	40	ECEB	
N#Cc1ccc(OCC(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1	14114408	LJBVZMQBYNQUNC-UHFFFAOYSA-N	328.328	0.138	30	40	ECEB	
C=CCSCC(=O)NCCC(=O)N1CCN(c2ncccn2)CC1	69415715	KDLDXRZAUHYYGH-UHFFFAOYSA-N	349.460	0.551	30	40	ECEB	
COC[C@@]1(C(=O)O)CCCN1S(=O)(=O)c1ccc(F)c(C#N)c1	591667243	HDBXCBJRBMJHCP-CQSZACIVSA-N	342.348	0.952	30	40	ECEB	
C[C@H]1C[C@@H](C)CN(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)C1	31455757	KMFUAKQKVRSNGC-TXEJJXNPSA-N	330.388	0.721	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)cc1	36758240	BQPVRIWXWYBBON-SWLSCSKDSA-N	336.413	0.895	30	40	ECEB	
CCOC(=O)[C@@H]1CCCCN1C(=O)Cn1ccc(C)c(C#N)c1=O	284368945	XGPGFOYRPDUHAH-AWEZNQCLSA-N	331.372	0.973	30	40	ECEB	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N[C@H](C)CO)cc1	57861277	OLQSPMCSSLNULM-LLVKDONJSA-N	327.406	0.995	30	40	ECEB	
Cn1c(NCc2ccc(-n3cccn3)nc2)c(C#N)c(=O)n(C)c1=O	12792618	XZZDQRFCOFOMIC-UHFFFAOYSA-N	337.343	0.148	30	40	ECEB	
CCn1cc(C#N)c(=O)n([C@H]2CCN(CC(F)(F)F)C2=O)c1=O	96410869	MUNNMIVXBXJILQ-VIFPVBQESA-N	330.266	0.237	30	40	ECEB	
CCOC(=O)CO/N=C(/C(=O)N1Cc2cccnc2C1)c1cc[nH]n1	585087444	JRIUOJSCENOFBC-HMMYKYKNSA-N	343.343	0.631	30	40	ECEB	
C=CCOc1ccccc1C(=O)NC1CCN(S(N)(=O)=O)CC1	585131051	JVOSSGRBTZGYOR-UHFFFAOYSA-N	339.417	0.649	30	40	ECEB	
CCS(=O)(=O)N(C)CCC/N=C(/N)Nc1ccc(OC)nc1	75583749	KMHRDDBLHMHFMR-UHFFFAOYSA-N	329.426	0.488	30	40	ECEB	
CC(C)(C)OC(=O)[C@@H]1C[C@@H](O)[C@H](NS(=O)(=O)CCCC#N)C1	583651733	RXEHOEYDVRODKD-QJPTWQEYSA-N	332.422	0.691	30	40	ECEB	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC[C@@](C)(CO)C2)CC1	89263637	LMMCGHNVDCBIOO-SJLPKXTDSA-N	336.480	0.773	30	40	ECEB	
COC[C@]1(C(N)=O)CCCN1CC(=O)N(C)C1(C#N)CCCCC1	591646955	JNYKGFAVDNOPFM-KRWDZBQOSA-N	336.436	0.638	30	40	ECEB	
O=C1Nc2ccccc2/C1=N\NC(=S)NCCN1CCOCC1	23640325	FFAQIGBMGIXZLM-UHFFFAOYSA-N	333.417	0.139	30	40	ECEB	
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1CCCN1CCOCC1	19911942	PVOGKPRQAYMOPJ-UHFFFAOYSA-N	341.415	0.797	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N2CC[C@@H](N3C(=O)COC3=O)C2)cc1	225704277	JBMLHJRNIBNSMW-LLVKDONJSA-N	335.341	0.300	30	40	ECEB	
CC(=O)O[C@@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O	4577980	MMUJVSPMJDQIMU-MBQMLJSQSA-N	329.305	0.257	30	40	ECEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(COC)nn1	8298134	DVQVZYWYBPPQQF-BMFZPTHFSA-N	333.436	0.779	30	40	ECEB	biogenic,in-vitro
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCc3ccccc32)C1=O	58232477	SDQBWGHGMXLROU-ZDUSSCGKSA-N	327.340	0.767	30	40	ECEB	
N#Cc1ccnc(N2C[C@@H]3CN(c4ccc5nncn5n4)C[C@@H]3C2)n1	1888900876	DKTVAOUWCJKOBT-TXEJJXNPSA-N	333.359	0.359	30	40	ECEB	
O=C1C=C(O)C=C(O)/C1=C1\C(=O)[C@@H](c2c(O)cc(O)cc2O)[C@@H]1O	100928505	MSNCAPFRVXZOPA-JHFFCINMSA-N	332.264	0.594	30	40	ECEB	
C[C@H](C(=O)N1CCOCC1)N1CCN(Cc2ccc(C#N)o2)CC1	93057440	GBEDTRSDOZFGHU-CQSZACIVSA-N	332.404	0.516	30	40	ECEB	
C=CCn1c(N)nnc1S(=O)(=O)CC(=O)NCCCCCC	585136449	GVEZRVVLVTVCCH-UHFFFAOYSA-N	329.426	0.517	30	40	ECEB	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)N1CCC(CS(N)(=O)=O)CC1	252500143	SNPQKSUSDSSIHH-UONOGXRCSA-N	345.465	0.678	30	40	ECEB	
CN(C)C(=O)[C@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C	585094414	HFNRXYLZNQATBQ-OAHLLOKOSA-N	342.399	0.172	30	40	ECEB	
CC(C)NC(=O)[C@@H]1CN(C(=O)C2(C#N)CCCC2)Cc2ncnn2C1	1565549935	JYUFMEXFPIDRPR-CYBMUJFWSA-N	344.419	0.845	30	40	ECEB	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@H]2[C@H]3N2C)C1=O	100064527	FSJQMPDKDHPEJH-KCTXZOJISA-N	331.328	0.752	30	40	ECEB	in-vitro
C=CCOC[C@H]1COCCOCCOCCOCCOCCO1	39386614	PVEMXXSASUDFKJ-INIZCTEOSA-N	334.409	0.671	30	40	ECEB	
Cc1cc(F)cc(C#N)c1S(=O)(=O)N1CCC[C@](O)(C(=O)O)C1	1615587278	CUIKSTBJGJEVCQ-CQSZACIVSA-N	342.348	0.606	30	40	ECEB	
CS(=O)(=O)NC1CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1	32869747	QQKCSNXHWJCNII-UHFFFAOYSA-N	325.350	0.379	30	40	ECEB	
Cn1cc(C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cn1	97202114	HWOSJUXWBBLRLD-UHFFFAOYSA-N	328.376	0.073	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)C[C@@H]2CCC[C@H]2O)CC1	252486015	CLPGGWUBFSEBRY-YESZJQIVSA-N	336.480	0.772	30	40	ECEB	
CC(C)c1nc2c(n1C)CCN(c1c(C#N)c(=O)n(C)c(=O)n1C)C2	69511541	KNCDASPYNKVTFV-UHFFFAOYSA-N	342.403	0.375	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(Cc2noc(-c3ccco3)n2)c1=O	42156831	RXKUWANEYWOIKG-UHFFFAOYSA-N	325.284	0.908	30	40	ECEB	
C=CCNC(=O)N1CCN(c2ccccc2S(=O)(=O)NC)CC1	69225464	NEQHTDYUVWQMHD-UHFFFAOYSA-N	338.433	0.612	30	40	ECEB	
CCOC(=O)C(/C=N\c1ccc(S(N)(=O)=O)cc1)C(=O)OCC	18097549	AVWFYWCHXPAPRA-SXGWCWSVSA-N	342.373	0.779	30	40	ECEB	
C[C@](C#N)(NC(=O)CN1C(=O)c2ccccc2CS1(=O)=O)C1CC1	58290087	GWOHLSVDVJONKZ-MRXNPFEDSA-N	347.396	0.781	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](N(C)C)C2)cc1	68341273	TZJCTVREYFHZQC-OAHLLOKOSA-N	349.456	0.764	30	40	ECEB	
COCC/N=C1\NC(=O)[C@@H](CC(=O)NCCc2ccccc2)S1	8486779	XWJRJLAHZFTPOQ-CYBMUJFWSA-N	335.429	0.969	30	40	ECEB	
Cc1ccc(S(=O)(=O)NCC/N=C(/N)NCc2ccco2)cc1	72280366	FKHUDOHDGDEUJD-UHFFFAOYSA-N	336.417	0.971	30	40	ECEB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCN(c2ncccc2C#N)CC1	73108360	AANOWCOJRAXZHB-ZBFHGGJFSA-N	343.431	0.759	30	40	ECEB	
O=C1N[C@H]2SC[C@@H](CCCCC(=O)ON3C(=O)CCC3=O)[C@H]2N1	575332763	WKILCQNLTZXUFZ-WQHBLYJGSA-N	341.389	0.525	30	40	ECEB	
CCN1C(=O)[C@H]2[C@H]3O[C@@H]([C@H]4ON=C(c5ccc(C#N)cc5)[C@@H]43)[C@@H]2C1=O	103421252	YRDYEXLCOMUXMQ-HQJOIKQRSA-N	337.335	0.679	30	40	ECEB	
Cn1c(NC[C@@H]2COc3ccccc3C2)c(C#N)c(=O)n(C)c1=O	48261267	YJNLTUCKEFFBNS-LLVKDONJSA-N	326.356	0.619	30	40	ECEB	
CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N=C(N)N)cc1	2137072	VWYIGWVDFLOUJQ-UHFFFAOYSA-N	343.434	0.118	30	40	ECEB	
C=C[C@@H]1OCC[C@H]1NS(=O)(=O)c1ccc(OCC(=O)O)c(F)c1	579931027	LJYYBWPTVUPBLN-NEPJUHHUSA-N	345.348	0.911	30	40	ECEB	
CN(C)C[C@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1	585092210	JOOYJIVRFGUFJE-HNNXBMFYSA-N	333.392	0.511	30	40	ECEB	
NC(=O)COc1ccccc1C=Nn1c(O)nc2ccccc2c1=O	409350174	UFUZDRAJCZYQJJ-UHFFFAOYSA-N	338.323	0.848	30	40	ECEB	
CCN1CCN(CCC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CC1	73232289	KQGGQSVBSRUWEF-KRWDZBQOSA-N	335.496	0.706	30	40	ECEB	
C=CC[C@@H](NC(C)=O)C(=O)N1CCCN(Cc2cnn(C)c2)CC1	69771907	GRWZLYCQFXDNQG-MRXNPFEDSA-N	333.436	0.535	30	40	ECEB	
COc1cc(/C=N\NC(=N)N)cc(I)c1O	98087432	IAARJPVOQACLTR-PQMHYQBVSA-N	334.117	0.822	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)NCc2ccccc2F)c1=O	31458054	QDOHVLHFJKJQMD-UHFFFAOYSA-N	342.330	0.672	30	40	ECEB	
N#CC1(NC(=O)Cn2nc(-n3cncn3)ccc2=O)CCCCCC1	40543426	WRFPBRLPSTUAJP-UHFFFAOYSA-N	341.375	0.557	30	40	ECEB	
O=S1(=O)C[C@@H](O)[C@H](OS(=O)(=O)c2ccc3ccccc3c2)C1	3069096	UVLCCZAPIPLCCQ-ZIAGYGMSSA-N	342.394	0.703	30	40	ECEB	
O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccc[nH]c1=O	90730655	ORUZXZNZERNQSR-UHFFFAOYSA-N	326.308	0.916	30	40	ECEB	
CS(=O)(=O)NCCc1ccc(C(=O)Cn2cnc(C#N)n2)cc1	12986472	LNMMWFAMNLQVFN-UHFFFAOYSA-N	333.373	0.124	30	40	ECEB	
N#CCCn1ncc2c(NC[C@@H](O)CN3CCCCC3)ncnc21	65594497	QBBIKDUIIHDWNL-CYBMUJFWSA-N	329.408	0.999	30	40	ECEB	
C#CCN1CCN(S(=O)(=O)c2cnc3onc(CC)c3c2)CC1	95940995	JSXYOLKWFSNHAZ-UHFFFAOYSA-N	334.401	0.725	30	40	ECEB	
Cc1noc([C@@H](C)N2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)n1	69392186	CBPZACWIIRTLIV-PXAZEXFGSA-N	346.435	0.865	30	40	ECEB	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	38270886	OXHDQMKMTUUUCO-UHFFFAOYSA-N	335.429	0.051	30	40	ECEB	
CC1(C)OC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H](OS(C)(=O)=O)[C@H]2O1	4743467	UHZZXPYCKOLSQX-KJPMQGKISA-N	338.378	0.359	30	40	ECEB	
O=C1C(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)=CO[C@@H]2C=CC=C[C@@H]12	17067426	PARNJVILFIKCDT-GMCFVEKCSA-N	329.268	0.991	30	40	ECEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)NCCC(=O)N1CCOCC1	32786824	OZTNKIIHXQQPKZ-ZDUSSCGKSA-N	331.372	0.691	30	40	ECEB	
CCCc1n[nH]c([C@H]2CN(CC(=O)N[C@](C)(C#N)C3CC3)CCO2)n1	107056916	HPXPNCWCQRNRBH-CXAGYDPISA-N	346.435	0.939	30	40	ECEB	
C=CCN1C(=O)c2ccccc2N[C@@H]1c1cn(C)c(=O)n(C)c1=O	12545523	IEOZTPNLESXMGB-AWEZNQCLSA-N	326.356	0.837	30	40	ECEB	
C#CCN1CCN(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	96009831	HSTIETAPOJLNRE-UHFFFAOYSA-N	337.401	0.619	30	40	ECEB	
Cn1nc2c(cc1=O)CN(C[C@@H](O)COc1ccc(C#N)cc1)CC2	76064390	NSFLQGSWGSNPMC-OAHLLOKOSA-N	340.383	0.450	30	40	ECEB	
COc1ccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)cc1	25183596	FAWOGXPKRLIYJA-UHFFFAOYSA-N	328.376	0.262	30	40	ECEB	
Cc1c(/C=N\n2nnnc2N)c(O)n2c(nc3ccccc32)c1C#N	100936140	FSEUPYJBRUCMDO-WSVATBPTSA-N	333.315	0.824	30	40	ECEB	
C=CCNC(=O)COC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O	27790861	XAAODZMLIUMWJX-UHFFFAOYSA-N	335.291	0.488	30	40	ECEB	
Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1[C@H]1CCS(=O)(=O)C1	12887982	XLZSWBWFHPLRBC-LBPRGKRZSA-N	347.400	0.811	30	40	ECEB	
C[C@@](C#N)(NC(=O)COC(=O)c1ccc(OCC(N)=O)cc1)C1CC1	12884801	AOJGNWNENISIJD-KRWDZBQOSA-N	345.355	0.516	30	40	ECEB	
C=CCN/C(=N\CCN1CCOCC1)NC[C@H](C)Cn1cccn1	73373064	VYCWEFZLYHKCFK-INIZCTEOSA-N	334.468	0.573	30	40	ECEB	
N#C[C@@H](c1ccccc1)N1CCN(C(=O)CN2CC[C@@H](CO)C2)CC1	195549380	SOLSHSWXSQJRSK-AEFFLSMTSA-N	342.443	0.710	30	40	ECEB	
C=CCn1c2c(ccc1=O)CCN(S(=O)(=O)c1cn(C)cn1)CC2	96196671	MHYPCQLLVOIGTB-UHFFFAOYSA-N	348.428	0.557	30	40	ECEB	
Cn1cnc2c(N3C[C@H]4CN(c5nccnc5C#N)C[C@@H]4C3)ncnc21	1888899289	KMLIYSCUVRTAGG-VXGBXAGGSA-N	347.386	0.598	30	40	ECEB	
C#CCOCC1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1	49028852	KOJOLAQRJHXTCA-UHFFFAOYSA-N	342.461	0.546	30	40	ECEB	
Cn1c(NC[C@@H]2CCN(c3ccccc3)C2)c(C#N)c(=O)n(C)c1=O	29624635	DLNMSQUURFEZIJ-ZDUSSCGKSA-N	339.399	0.894	30	40	ECEB	
CN1CCC[C@@H](C(=O)NCC#CCOc2ccccc2C(N)=O)C1	90743719	XWYQWWGVRKVPEA-CQSZACIVSA-N	329.400	0.626	30	40	ECEB	
C[C@](C#N)(NC(=O)COC(=O)c1ccc(OCC(N)=O)cc1)C1CC1	12884792	AOJGNWNENISIJD-QGZVFWFLSA-N	345.355	0.516	30	40	ECEB	
CC(=O)NC[C@H]1CN(C(=O)COc2ccc(CC#N)cc2)CCO1	84753062	WVQOOEZYYRZLKA-INIZCTEOSA-N	331.372	0.495	30	40	ECEB	
C=CCN1CC[C@]2(CN(C(=O)c3cccc(=O)n3C)C[C@H]2C)C1=O	1614936432	CRRJJWYMRAXXEU-FZKQIMNGSA-N	329.400	0.882	30	40	ECEB	
COc1cc([C@H]2[C@H]([n+]3ccccc3)C(=O)NC(=O)[C@H]2C#N)ccc1O	101229652	MDNYYRFXZQVXDF-MAZHCROVSA-O	338.343	0.809	30	40	ECEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1	12598879	OAGMHCGIJGJDBM-UHFFFAOYSA-N	346.364	0.966	30	40	ECEB	
COc1nn(C)cc1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1	225800324	MXROUTUGMMVIBO-JTQLQIEISA-N	328.332	0.384	30	40	ECEB	
CC/N=C1/O[C@]2(CN(C(=O)Cc3ccsc3)CC[C@@H]2O)CN1C	257303773	SIQQNTQQWLLVKC-HJJWUPLKSA-N	337.445	0.961	30	40	ECEB	
CC(C)N1C[C@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1=O	71820640	YGFZVSYUUNRWMG-OAHLLOKOSA-N	341.415	0.859	30	40	ECEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cncn1	41862723	QJAPDRMURHLEJL-UHFFFAOYSA-N	328.376	0.594	30	40	ECEB	
CC(C)CN1C[C@H](C(=O)NCCNc2ncccc2C#N)CC1=O	53219025	CFKUUTCXILYSLS-CQSZACIVSA-N	329.404	0.986	30	40	ECEB	
COC[C@H](C)NC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O	69348832	XDDWQRWZWWUBFE-APPDUMDISA-N	344.371	0.476	30	40	ECEB	
Cn1cc([C@H]2C[C@@H]2C(=O)NS(=O)(=O)c2cccc(C#N)c2)cn1	69708549	AOFUQIVGPQRSPL-KGLIPLIRSA-N	330.369	0.900	30	40	ECEB	
Cc1cc(C#N)nc(NC[C@@H]2CC(=O)N(C)[C@H]2c2nccn2C)n1	577010009	OQMXWKAAQCHQKD-SMDDNHRTSA-N	325.376	1.022	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(C(=O)c3cccn(C)c3=O)CC[C@@H]2C1	1565549349	PWUDKUMJRCBDRY-GDBMZVCRSA-N	331.416	0.734	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccccc2OC)c1=O	10850478	ZGUYPKBTJOJJSM-UHFFFAOYSA-N	328.328	0.549	30	40	ECEB	
C=CCNC(=O)Cn1nnc([C@H](NC(=O)c2ccccc2)C2CC2)n1	71910994	LESVPWBTHXODBZ-OAHLLOKOSA-N	340.387	0.856	30	40	ECEB	
C#CCN1CCC(C(=O)NCC(C)(C)N2CCS(=O)CC2)CC1	74255442	KXJXBNZYVMCNEV-UHFFFAOYSA-N	339.505	0.291	30	40	ECEB	
Cn1c(=O)c2cc(C(=O)NCC#Cc3ccccc3)cnc2n(C)c1=O	12823456	QDXZBDPYGNKWHW-UHFFFAOYSA-N	348.362	0.414	30	40	ECEB	
NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc(=O)[nH]c1	90743675	YHHQOXUIXMCQRB-UHFFFAOYSA-N	325.324	0.286	30	40	ECEB	
C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cn(C)cn1	96042032	OVTNMDAUHRDVPH-SGMGOOAPSA-N	327.406	0.543	30	40	ECEB	
Cc1nc2n(n1)C[C@H](NC[C@H](O)COc1ccc(C#N)cc1)CC2	72254074	PUUJBHCQYHCPNQ-CABCVRRESA-N	327.388	0.803	30	40	ECEB	
C[C@H]1CCCN(S(=O)(=O)N(CCC#N)CCN2CCOCC2)C1	69414919	TZQQWFKNDFZJBB-HNNXBMFYSA-N	344.481	0.511	30	40	ECEB	
CC/N=C(/NCc1noc(C)n1)N[C@H]1CCCN(c2cnn(C)c2)C1	88964881	BRAMHADGBDEVLY-ZDUSSCGKSA-N	346.439	0.836	30	40	ECEB	
CC(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1	65534566	VIDOLGQZKKRACX-MRXNPFEDSA-N	341.415	0.860	30	40	ECEB	
C[C@](C#N)(NC(=O)CNC[C@H]1CCCN1c1cccnn1)C1CC1	72276724	JOFBCXLRCPMDTG-RHSMWYFYSA-N	328.420	0.843	30	40	ECEB	
CC1CCN(S(=O)(=O)c2ccc(N/N=C(/C#N)C(N)=O)cc2)CC1	100008609	VEYZXKXNLRJVCK-RGEXLXHISA-N	349.416	0.884	30	40	ECEB	
CCCc1n[nH]c([C@@H]2CN(CC(=O)N[C@](C)(C#N)C3CC3)CCO2)n1	107056918	HPXPNCWCQRNRBH-SUMWQHHRSA-N	346.435	0.939	30	40	ECEB	
CN/C(=N\CCc1ccc(OC)c(F)c1)NCCN1CCOCC1	75583813	XVJOYKSUKIMTAE-UHFFFAOYSA-N	338.427	0.874	30	40	ECEB	
Cc1ccc(S(=O)(=O)ON2C(=O)[C@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C2=O)cc1	98063960	YWBAARVSTLNNML-RNJOBUHISA-N	337.353	0.778	30	40	ECEB	
C=C(Cl)Cn1c(=O)c(I)cn(C)c1=O	93905108	LUOFHKMBBAUSBG-UHFFFAOYSA-N	326.521	0.904	30	40	ECEB	
COC(=O)CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(=O)OC	16310043	HMTSLYFKWNXOSL-NTCAYCPXSA-N	342.373	0.756	30	40	ECEB	
Cn1c(NCC[S@](=O)Cc2ccccc2)c(C#N)c(=O)n(C)c1=O	71893759	DJUHNVHFYVPGRR-XMMPIXPASA-N	346.412	0.316	30	40	ECEB	
CCOC(=O)C#CCNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]	1616034315	IOIVAXSRSLTSIX-UHFFFAOYSA-N	326.330	0.748	30	40	ECEB	
O=C(O)CCNC(=O)C[C@H]1S/C(=N/N=C/c2ccccc2)NC1=O	1454411	KIQOTCMOSVKJRE-LBFZPMSMSA-N	348.384	0.589	30	40	ECEB	
C[C@H]1CN(C(=O)c2cccc(S(=O)(=O)NCCC#N)c2)CCO1	13010439	IUJNMMZIKLUOAY-LBPRGKRZSA-N	337.401	0.739	30	40	ECEB	
N#Cc1ncn(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)n1	14144093	VRUHHHMYORLCCL-LBPRGKRZSA-N	337.405	0.108	30	40	ECEB	
COCCCn1c(=C(C#N)C#N)s/c(=C\c2ccccc2)c1=O	96793352	UEZOJEQFQLAMLK-GDNBJRDFSA-N	325.393	0.973	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCOCC23CCC3)CC1	91632488	ZPTWDSPQJLCIRV-INIZCTEOSA-N	334.464	0.934	30	40	ECEB	
C#CCNC(=O)CNC(=O)[C@H]1CSCN1C(=O)CC(C)(C)C	69809218	RQFNGSVUMPDIQO-LLVKDONJSA-N	325.434	0.190	30	40	ECEB	
CN1CCS(=O)(=O)C[C@H]1CC(=O)NCc1ccc(C#N)c(F)c1	591720614	BYXAUHZIJCMJCT-CYBMUJFWSA-N	339.392	0.432	30	40	ECEB	
O=C(O)[C@H](CO)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F	3020630	YQRVAWJUGYXNBC-REOHCLBHSA-N	333.131	0.719	30	40	ECEB	
CNS(=O)(=O)CCCN1CCN([C@H](C#N)c2ccccc2)CC1	88523709	VCUPMWFAMCGXHQ-MRXNPFEDSA-N	336.461	0.808	30	40	ECEB	
Cc1nn(CCC(=O)N[C@H](C#N)C(N)=O)c(C)c1Br	36614399	KUNATPWNDFVKBT-MRVPVSSYSA-N	328.170	0.146	30	40	ECEB	
COC(=O)CC1(Cn2cc(CN3CCOCC3)cc(C#N)c2=O)CC1	575980497	XVPYVXYEJPYOQL-UHFFFAOYSA-N	345.399	0.895	30	40	ECEB	
CCN1CCNC(=O)C12CCN(C(=O)c1cccc(C#N)c1)CC2	96230160	XFZMKTRDRXVBGN-UHFFFAOYSA-N	326.400	0.985	30	40	ECEB	
CS(=O)(=O)N1CCCN(C(=O)COc2ccccc2C#N)CC1	48310974	WPAZILDTYDMWQY-UHFFFAOYSA-N	337.401	0.431	30	40	ECEB	
Cc1cc2nc3c(=O)n(C)c(=O)n(C)c3nc2cc1/N=C/N(C)C	4028554	JXLHNKRVUZGAGU-CAOOACKPSA-N	326.360	0.710	30	40	ECEB	biogenic
N#Cc1ccc(OCC(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)cc1	72269225	SBKIFVYZGWNQMN-DLBZAZTESA-N	329.400	0.995	30	40	ECEB	
CC1(C)OB(c2cnn(C3CCS(=O)(=O)CC3)c2)OC1(C)C	575467981	DTZXAYRWCJAQMB-UHFFFAOYSA-N	326.227	0.932	30	40	ECEB	
N#Cc1cccc(C(=O)N2CCN(C3CCS(=O)(=O)CC3)CC2)c1	244942700	CVRDVKQZLBAXGY-UHFFFAOYSA-N	347.440	0.893	30	40	ECEB	
CCN(CC)C(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)N(CC)CC	6937687	HOCOYTJALQIUIM-UHFFFAOYSA-N	344.544	0.876	30	40	ECEB	
C[C@@H]1CN(CC(=O)NC2(C#N)CCCC2)CCN1Cc1nccn1C	69455083	VYDGPLPEWUSNFR-OAHLLOKOSA-N	344.463	0.879	30	40	ECEB	
COC(=O)[C@@H]1C[C@H](O)CN(S(=O)(=O)c2ccc(C#N)s2)C1	592110012	AJJDHZZVAPIZNX-BDAKNGLRSA-N	330.387	0.164	30	40	ECEB	
C[C@H](NC(=O)C[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O)C(=O)O	12080349	QCJKXMUQFJCAJK-AWKARLELSA-N	338.345	0.181	30	40	ECEB	
Cc1oc(NC(=O)CN2CCN(S(C)(=O)=O)CC2)c(C#N)c1C	58217807	FEIZOBXWAXCQBN-UHFFFAOYSA-N	340.405	0.284	30	40	ECEB	
C[C@H]1CN(CCNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)C[C@@H](C)O1	65607105	BLVKNVKREUNWRA-TXEJJXNPSA-N	348.378	0.861	30	40	ECEB	
Cn1c(=O)c2nc(N/N=C/c3ccccc3C(=O)O)[nH]c2n(C)c1=O	8615918	QUINCHGWKRBZHS-FRKPEAEDSA-N	342.315	0.105	30	40	ECEB	
C/N=C(\NC[C@H](C(C)C)N1CCN(C)CC1)N(C)Cc1cnn(C)c1	95397537	ZYLWCEJTMVKWPC-QGZVFWFLSA-N	349.527	0.699	30	40	ECEB	
CN(C)CC(=O)N1CCO[C@@]2(CCCN(c3cccc(C#N)n3)C2)C1	96074800	LPSQOTBXVMTXRE-GOSISDBHSA-N	343.431	0.713	30	40	ECEB	
CCS(=O)(=O)NC1CCN(/C(O)=N/Cc2cscn2)CC1	330484981	ZCZGFHIGVIYBCY-UHFFFAOYSA-N	332.451	0.961	30	40	ECEB	
CCOC(=O)C(=O)Nc1c(C#N)c(C)nn1-c1nc(C)cc(C)n1	10382132	WZFRUJKZEIAKFJ-UHFFFAOYSA-N	328.332	0.961	30	40	ECEB	
Nn1cnnc1N/N=C\c1cc2c(cc1Br)OCO2	38195908	WYWLSJULPVHFII-DXNYSGJVSA-N	325.126	0.929	30	40	ECEB	
N#Cc1nc2c(nc1C#N)-c1ccccc1/C2=N\NC(=N)N[N+](=O)[O-]	17021205	JEKJCFFEUVJLLZ-UDWIEESQSA-N	333.271	0.258	30	40	ECEB	
CNC(=O)[C@@H]1CCc2ncc(CNC(=O)C3(C#N)CCCC3)n2C1	1614938639	AFGYWKWYAFBSCT-GFCCVEGCSA-N	329.404	0.892	30	40	ECEB	
COCCCN1CNC(=NS(=O)(=O)c2ccc(Cl)cc2)NC1	30874796	YTGRZPIOLFEVDK-UHFFFAOYSA-N	346.840	0.831	30	40	ECEB	
Cn1nc2c(cc1=O)CN(C[C@H](O)COc1ccc(C#N)cc1)CC2	76064389	NSFLQGSWGSNPMC-HNNXBMFYSA-N	340.383	0.450	30	40	ECEB	
C=CCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(C)C)ccc21	58289907	XUYNAHWHONUCPY-UHFFFAOYSA-N	339.373	0.147	30	40	ECEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	8756254	KINPZRLUDNIPPW-UHFFFAOYSA-N	335.385	0.465	30	40	ECEB	
N#CCCN(Cc1ccco1)C(=O)CN[C@H]1CCc2ncnn2C1	75603395	XAXBAEZWZMWKGB-ZDUSSCGKSA-N	328.376	0.718	30	40	ECEB	
CCCc1occc1C(=O)[C@@H](C#N)C(=O)N1CCS(=O)(=O)CC1	225602867	PARBZVCGIWOROF-GFCCVEGCSA-N	338.385	0.812	30	40	ECEB	
N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(C=O)CC3)c2c1	40267949	GSQLIIMGJYENBB-MRXNPFEDSA-N	342.355	0.970	30	40	ECEB	
CC/N=C(\N)N1CCN(c2ncc(Br)c(OC)n2)CC1	97229799	PWHLTAOULBBDEU-UHFFFAOYSA-N	343.229	0.704	30	40	ECEB	
CCc1ccccc1NC(=O)Cn1c(=O)c(C#N)cn(CCO)c1=O	585122918	IOPMVGKJRQIMHR-UHFFFAOYSA-N	342.355	0.075	30	40	ECEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2cccnc2)C(=O)C1	585150497	YDUSYPLWWAZSHE-UHFFFAOYSA-N	342.380	0.991	30	40	ECEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	17043561	IYZUQDVUWLVBFI-WDHIUNPCSA-N	340.426	0.934	30	40	ECEB	
CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)N1CCN(c2ncccc2C#N)CC1	71288915	NWWRNXHBXSFNEA-CHWSQXEVSA-N	328.372	0.959	30	40	ECEB	
C[C@H](COc1cccc(C#N)c1)OC(=O)CNC(=O)Cn1cncn1	71913788	DHKKAWPGIUFWFY-GFCCVEGCSA-N	343.343	0.277	30	40	ECEB	
NN/C=N/c1ccc(S(=O)(=O)c2ccc(/N=C/NN)cc2)cc1	17352553	IBSHURJADDEWER-UHFFFAOYSA-N	332.389	0.766	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(C(=O)c3cccnc3C(N)=O)CC[C@H]2C1	1565551617	IKZXQRBPHHPRFP-DZGCQCFKSA-N	344.415	0.529	30	40	ECEB	
COc1ccc(N/N=C(\C(=O)N2CCN(C)CC2)C(N)=S)cc1	101393071	OURCYZVGFXEIEC-AQTBWJFISA-N	335.433	0.523	30	40	ECEB	
Cn1c(NCCc2n[nH]c(=S)n2C2CC2)c(C#N)c(=O)n(C)c1=O	69617687	LXAALQFVWHEXNP-UHFFFAOYSA-N	347.404	0.199	30	40	ECEB	
CCN1C(=O)N[C@](C)([C@H]2CCCN(CCn3cc(C#N)cn3)C2)C1=O	95402638	ATXAHYMKPRBKPS-WMLDXEAASA-N	344.419	0.797	30	40	ECEB	
CN(C)C(=O)[C@@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C	585094413	HFNRXYLZNQATBQ-HNNXBMFYSA-N	342.399	0.172	30	40	ECEB	
Cc1nnc2ccc(N3C[C@H]4CN(c5nccc(C#N)n5)C[C@@H]4C3)nn12	1888879322	PQVUVSQKUQXVFV-STQMWFEESA-N	347.386	0.667	30	40	ECEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3ncn[nH]3)CC2)o1	31917125	KFYLIBRQAXZWFP-UHFFFAOYSA-N	333.377	0.414	30	40	ECEB	
N#Cc1ccc(CN2CCN(C(=O)CN3CCOCC3)CC2)c(F)c1	25438165	LJBMDGXVWHVUOD-UHFFFAOYSA-N	346.406	0.674	30	40	ECEB	
N#Cc1ccc(NC[C@@H]2CCN(CC(=O)N3CCOCC3)C2)nc1	65513155	SCGJQDHXAUMCLO-HNNXBMFYSA-N	329.404	0.546	30	40	ECEB	
C#CCCN1CCN(C(=O)[C@H]2CC(=O)N(C)[C@H]2c2cccnc2)CC1	77613505	MXBILIVXYANRLF-WMZOPIPTSA-N	340.427	0.769	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)C[C@H]2CCC[C@H]2O)CC1	252486013	CLPGGWUBFSEBRY-IXDOHACOSA-N	336.480	0.772	30	40	ECEB	
CCn1c(N/N=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	3893124	KYKGTUNDOOMUJF-LICLKQGHSA-N	326.360	0.900	30	40	ECEB	
COC(=O)c1ccc([C@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc1	55220675	YYAPFCSCMMHXDG-APHBMKBZSA-N	340.339	0.908	30	40	ECEB	
NC(=O)NC(=O)C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O	4291912	BDGVYJAWWIKKBN-HURGWNKMSA-N	345.384	0.858	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)N[C@@H]3CCCCNC3=O)CC2)c1	44967992	GLGVGJWZXMUFPZ-CQSZACIVSA-N	342.403	0.454	30	40	ECEB	
N#C[C@H](c1ccccc1)N1CCN(C(=O)CN2CC[C@@H](CO)C2)CC1	110705464	SOLSHSWXSQJRSK-SJLPKXTDSA-N	342.443	0.710	30	40	ECEB	
CN(C)C(=O)c1cccc(NC(=O)CO/N=C(/N)Cn2cccn2)c1	75611805	RUCSRWRLUUVZGT-UHFFFAOYSA-N	344.375	0.512	30	40	ECEB	
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@H]1CCCO1	408707437	AXIRMBYWWWWHQQ-GFCCVEGCSA-N	331.372	0.836	30	40	ECEB	
O=C1Nc2ccccc2NC12C([N+](=O)[O-])=CC(=[N+]([O-])O)C=C2[N+](=O)[O-]	33354445	UGJAIERXVMDHOJ-UHFFFAOYSA-N	347.243	0.465	30	40	ECEB	
C[C@H](C(=O)N1CCCN(c2ncccc2C#N)CC1)n1cncn1	55742112	SXWWABHEZVVRQX-CYBMUJFWSA-N	325.376	0.845	30	40	ECEB	
Cc1nnc2ccc(N3C[C@@H]4CN(c5nccnc5C#N)C[C@@H]4C3)nn12	1888879311	MIJYKMHUBCAUQV-BETUJISGSA-N	347.386	0.667	30	40	ECEB	
C=CCN1/C(=N/C(=O)[C@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@@H]21	105348162	TWCWBTLUPYOWKA-NOYFGTOUSA-N	330.431	0.448	30	40	ECEB	
CN(CC(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccc(C#N)cc1	25098646	MVOWELJLHHFPJI-CYBMUJFWSA-N	337.401	0.474	30	40	ECEB	
N#Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C4OCCO4)C=C[C@H]3O2)cc1	409298912	QFFDLPLNIGRAPD-UHQDVWGKSA-N	338.319	0.744	30	40	ECEB	
Cc1c(C#N)c(=O)n(CC(=O)NCc2ccc(F)cc2)c(=O)n1C	585133060	PWIUDWBXZHOXEN-UHFFFAOYSA-N	330.319	0.183	30	40	ECEB	
COc1ccccc1NC(=O)C(=O)NCCCc1n[nH]c(N)c1C#N	48706172	RYRMOULVPRWYJU-UHFFFAOYSA-N	342.359	0.560	30	40	ECEB	
Cc1nc(C)n(C[C@H]2CN(CC(=O)N(C)C(C)(C)C#N)CCO2)n1	72253448	HYDRBDXVBMMTFW-CQSZACIVSA-N	334.424	0.356	30	40	ECEB	
CC#CCn1c(=O)c2c(nc(Br)n2CC#CC)n(C)c1=O	214496895	MFLVIUSNEBMESY-UHFFFAOYSA-N	349.188	0.706	30	40	ECEB	
CS(=O)(=O)N[C@@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H]2CCCO[C@H]12	96064558	NDLJBDJWYWAGJT-RBSFLKMASA-N	349.412	0.479	30	40	ECEB	
N#C[C@@H]1CC[C@H](NC(=O)N2CCC[C@@H](CNC(=O)[C@@H]3CCCN3)C2)C1	1616030149	NTSZXGIHOSOPGP-UGUYLWEFSA-N	347.463	0.968	30	40	ECEB	
CC1=NN(CN2CCOCC2)C(=O)/C1=N\Nc1ccc(C(=O)O)cc1	13408172	GOHYEAULZYCHOM-JXAWBTAJSA-N	345.359	0.661	30	40	ECEB	
Cc1cc(=O)[nH]c(/N=C(\N)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)n1	20762817	WRJPIAXFOGOTML-NEPJUHHUSA-N	340.387	0.306	30	40	ECEB	biogenic
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@H](O)c2ccccc2C)c1=O	96435718	YAJATCWMAQEEFD-HNNXBMFYSA-N	343.383	0.586	30	40	ECEB	
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O	100168388	JXLKQDFJNOXCNT-LYYZXLFJSA-N	333.425	0.307	30	40	ECEB	biogenic
CS(=O)(=O)c1ncc2c(n1)c(=O)c(C#N)c1[nH]c3ccccc3n12	3216627	WFIDBMLYIRXSNY-UHFFFAOYSA-N	339.336	0.999	30	40	ECEB	
C=CCNC(=O)NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1	7980013	BQAWGZSZEOXEPF-UHFFFAOYSA-N	340.357	0.259	30	40	ECEB	
CC1(C)CN(S(=O)(=O)c2ccc(C#N)cc2NCCO)CCO1	1615046529	FUORGPQDBIRHAY-UHFFFAOYSA-N	339.417	0.762	30	40	ECEB	
Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1[C@@H]1CCS(=O)(=O)C1	12887975	XLZSWBWFHPLRBC-GFCCVEGCSA-N	347.400	0.811	30	40	ECEB	
CC(=O)Nc1ncc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)s1	330853954	RPPPHXPYRIVILG-LLVKDONJSA-N	330.391	0.405	30	40	ECEB	
CO/N=C(/C(=O)N1CC[C@@H](O)CC(C)(C)C1)c1csc(=N)[nH]1	585132423	WMDVILKESRWYLW-KBEBAYHISA-N	326.422	0.916	30	40	ECEB	
CN(C[C@H]1COc2ccccc2O1)c1c(C#N)c(=O)n(C)c(=O)n1C	12806811	KZNXNNBCNPARPJ-NSHDSACASA-N	342.355	0.232	30	40	ECEB	
COC(=O)/C(=N\Nc1nc(S)nn1N)[C@@H](C#N)c1ccccc1	5722429	PHOAREIAKBDYBV-IOHWYASZSA-N	331.361	0.529	30	40	ECEB	
C=CCN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21	85699398	WKEYEADUZFQINL-AVUWZVCYSA-N	325.368	0.637	30	40	ECEB	
COc1ccc(OC)c(S(=O)(=O)/N=C(\O)CCNC(C)=O)c1	48492995	CXVLTLXTYABBCE-UHFFFAOYSA-N	330.362	0.875	30	40	ECEB	
CN(C)c1ncnc2c1CN(CC(=O)N[C@@](C)(C#N)C1CC1)CC2	65463317	YBYGSSWWCHNUDX-KRWDZBQOSA-N	328.420	0.709	30	40	ECEB	
CC/N=C(\NCC)NCC1CCN(S(=O)(=O)C(F)F)CC1	69656082	HALPODHWEAHWFW-UHFFFAOYSA-N	326.413	0.826	30	40	ECEB	
N#C[C@H](C(=O)/C=C/c1ccccc1)C(=O)N1CCS(=O)(=O)CC1	101093450	SXWRQHDVENKLHB-PSKZRQQASA-N	332.381	0.666	30	40	ECEB	
CS(=O)(=O)OC[C@H]1[C@@H]2C=C[C@@H]([C@H]3C=C[C@H]23)[C@@H]1COS(C)(=O)=O	104284922	UGHUHIYFXSJKFT-GAURVVSWSA-N	348.442	0.789	30	40	ECEB	
N#Cc1ccc(OC[C@H](O)CN2CCN(C(=O)C3CC3)CC2)cc1	48230286	SEKCTBOIZGTLKM-MRXNPFEDSA-N	329.400	0.852	30	40	ECEB	
C[C@@H](C(=O)N1CCN(c2ccc(C#N)cc2F)CC1)S(C)(=O)=O	71853483	GHIFUMDRYQMJQW-NSHDSACASA-N	339.392	0.779	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC[C@@](C)(CO)C2)CC1	89263638	LMMCGHNVDCBIOO-FUHWJXTLSA-N	336.480	0.773	30	40	ECEB	
CCS[C@@H]1CCCCN(C(=O)Cn2cc(C#N)c(O)nc2=O)C1	585131652	BYVVMVYYWIBJQB-GFCCVEGCSA-N	336.417	0.955	30	40	ECEB	
C=CCc1c(COC)nc(N2CCN(c3ncccn3)CC2)[nH]c1=O	22448725	CEFLMHICAJDNGF-UHFFFAOYSA-N	342.403	0.761	30	40	ECEB	
CCOC(=O)[C@H]1CCCN(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)C1	21493509	DAGOOZSXSQDFHD-ZDUSSCGKSA-N	346.387	0.534	30	40	ECEB	
COC(=O)CNC(=O)[C@@H](C)N1CCCN(c2ccccc2C#N)CC1	76969704	QMDWYDXJNLGXCI-CQSZACIVSA-N	344.415	0.748	30	40	ECEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)O)cc2)C1=O	2288388	OLTQWBVZYDRMNI-XYOKQWHBSA-N	330.296	0.798	30	40	ECEB	
N#Cc1nc2c(C#N)c(N)n(CCCN3CCOCC3)c2nc1C#N	19902560	FXBHEEFLNPOMJQ-UHFFFAOYSA-N	336.359	0.351	30	40	ECEB	
C#CCNC(=O)CN1CCCN([C@@H](C)C(=O)NC2CCCC2)CC1	71907422	OBBUPLSFFSADII-HNNXBMFYSA-N	334.464	0.191	30	40	ECEB	
C=CCN(CC=C)C(=O)CN1CCCC[C@H]1C(=O)N1CCOCC1	66893458	DAXCJTKQDLOJIS-INIZCTEOSA-N	335.448	0.900	30	40	ECEB	
N#Cc1ccc(CN[C@@H]2[C@@H](O)CO[C@@H]2Cn2cc(C3CC3)nn2)cc1	1549161870	ORILXDVQJRZANI-RCCFBDPRSA-N	339.399	0.945	30	40	ECEB	
C=CCNC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1	12029234	HGSXTGIRKLPYHV-CYBMUJFWSA-N	343.426	0.563	30	40	ECEB	
C#CCN1CCN(C[C@@](C)(O)c2ccc(S(C)(=O)=O)cc2)CC1	95992680	BCXJAJJGRMZGGF-QGZVFWFLSA-N	336.457	0.548	30	40	ECEB	
Cc1nc(N2CCOCC2)nc2c1CCN(C(=O)C1(C#N)CC1)CC2	96254579	BWZHTRGZKZHCST-UHFFFAOYSA-N	341.415	0.853	30	40	ECEB	
C[C@H](CNS(=O)(=O)c1ccc(F)c(C#N)c1)CN1CCOCC1	160407350	PYIAOUPUWFSIMF-GFCCVEGCSA-N	341.408	0.944	30	40	ECEB	
C=CC[S@](=O)C[C@H](O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	104277387	LWKOLMADZLFMAF-OBEAKCLQSA-N	336.457	0.563	30	40	ECEB	
C#CCCN1CCN(C(=O)c2ccc(S(=O)(=O)NC)cc2)CC1	58192713	QOVAICSDOLOIBU-UHFFFAOYSA-N	335.429	0.376	30	40	ECEB	
Cc1nnc(SCC(=O)N(CCC#N)c2ccccc2)n(N)c1=O	3309489	JGVBARMDUXFYNG-UHFFFAOYSA-N	344.400	0.700	30	40	ECEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCCC)c1	16557914	SDXVJSVOARMYJZ-UHFFFAOYSA-N	338.385	0.281	30	40	ECEB	
Cn1cnc(S(=O)(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)c1	225491362	JQIZCOQIFYOVQU-NSHDSACASA-N	348.388	0.314	30	40	ECEB	
CC(=O)OCC(CO)(CO)COS(=O)(=O)c1ccc(C)cc1	255190659	YPXNXHBXVXMXHG-UHFFFAOYSA-N	332.374	0.234	30	40	ECEB	
C[C@H]1CO[C@@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccc5c(c4)OCO5)[C@@]23C#N)O1	19933441	MEADOLBGZCLPDE-CXQPTDBTSA-N	338.323	0.992	30	40	ECEB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1[C@H]3C4C5[C@]16C[C@H]1O[C@H]1C[C@@]56[C@H]2[C@H]43	104283697	FSGVRLQKNMDAJI-MDHPIYHGSA-N	347.374	0.950	30	40	ECEB	
CCCC/N=C(\NCCS(C)(=O)=O)N1CCC(C(=O)OC)CC1	72283481	IDDAUVGYGKTSQT-UHFFFAOYSA-N	347.481	0.662	30	40	ECEB	
C=CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1	3320130	HRMNCANWPXYWAZ-UHFFFAOYSA-N	326.374	0.396	30	40	ECEB	
Cn1c(N2CCCN(c3nccs3)CC2)c(C#N)c(=O)n(C)c1=O	71830474	YKZFDHKZRPZFMG-UHFFFAOYSA-N	346.416	0.129	30	40	ECEB	
Cn1c(=O)nc(O)c2nc(/C=C(\O)c3ccc(C#N)cc3)c(=O)[nH]c21	585152540	ZAVGMGKVQWKZHH-WDZFZDKYSA-N	337.295	0.650	30	40	ECEB	
CC(=O)N[C@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)C(C)C	29207647	MURAWDVOQFNRKN-INIZCTEOSA-N	329.404	0.763	30	40	ECEB	
CS(=O)(=O)N[C@H]1CCCN(c2ncnc3c2cnn3CCC#N)C1	65520584	PWUHUCGXXQTMJN-NSHDSACASA-N	349.420	0.258	30	40	ECEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccco1	7979029	MTLOKSWHDCWBPJ-MEDUHNTESA-N	335.360	0.996	30	40	ECEB	
C#CCN1CCCC[C@H]1C(=O)NCCc1nc(-c2ncccn2)no1	72232597	FSIAPKSVWABEMC-ZDUSSCGKSA-N	340.387	0.673	30	40	ECEB	
Cn1c(Nc2cnn(C[C@H]3CCCO3)c2)c(C#N)c(=O)n(C)c1=O	40549367	KEKDYMTWRYXHAV-LLVKDONJSA-N	330.348	0.075	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CCn2cc(Br)cn2)C1=O	71893878	LEOWNGBJBLFRCT-UHFFFAOYSA-N	327.138	0.622	30	40	ECEB	
N#Cc1ccc(CNC(=O)CN[C@@H]2CCC[C@@H]2N2CC[C@H](O)C2)cc1	591665295	VJQDFNCGASBBDB-KSZLIROESA-N	342.443	0.752	30	40	ECEB	
C=C1CCN(S(=O)(=O)CCNS(=O)(=O)c2ccccc2)CC1	390833161	CZGKMMKQKNIIQD-UHFFFAOYSA-N	344.458	0.947	30	40	ECEB	
C=CCNC(=O)NC(=O)[C@H](C)N1CCCN(c2cccnn2)CC1	105799617	MBVVGUAISKLRRK-ZDUSSCGKSA-N	332.408	0.389	30	40	ECEB	
C=CCNC(=O)[C@H](C)N1C[C@@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1	78896315	RUGSNVCDMIQJJG-VYDXJSESSA-N	336.480	0.552	30	40	ECEB	
CCN1C[C@H](C(=O)N2CCCN(c3ncccc3C#N)CC2)CC1=O	56998861	CAYXEHCZVNKIOO-OAHLLOKOSA-N	341.415	0.860	30	40	ECEB	
CN1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101318974	JHSVQHYZRDAYIE-PPIUEQTRSA-N	340.426	0.792	30	40	ECEB	
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCCN(C)C	408707692	CCXOLHOTEUVPDJ-UHFFFAOYSA-N	332.404	0.609	30	40	ECEB	
CC(C)(C)OC(=O)NCCOCCOC(=O)ON1C(=O)CCC1=O	136895676	WCRYBVSKYWJYGX-UHFFFAOYSA-N	346.336	0.745	30	40	ECEB	
Cn1cc(C#N)c(=O)n(CC(=O)c2ccc3c(c2)OCCO3)c1=O	11458298	PBPRLSJTBWFZDB-UHFFFAOYSA-N	327.296	0.073	30	40	ECEB	
CN1CCCCC/C1=N\CCCn1cnc2c1c(=O)n(C)c(=O)n2C	4167730	YDRFLWRPIQSMJQ-QGOAFFKASA-N	346.435	0.728	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(C[C@@H](O)COCc2ccccc2)c1=O	31560456	GFDJKVDOEJMJBS-MRXNPFEDSA-N	341.367	0.794	30	40	ECEB	
COCCCNC(=O)CN(C)C(=O)[C@@H](C)Oc1ccccc1C#N	65591239	FVGYHAWDACWAOZ-CYBMUJFWSA-N	333.388	0.937	30	40	ECEB	
Cn1c(N2CC[C@@H](CNc3ccccn3)C2)c(C#N)c(=O)n(C)c1=O	97200874	ZYVATGAENRREBG-LBPRGKRZSA-N	340.387	0.289	30	40	ECEB	
CCN1CCO[C@@H](CNc2cnc(C#N)cn2)[C@@H]1c1cnn(C)c1	596450003	RAAFLZKCMBRDHO-HOCLYGCPSA-N	327.392	0.956	30	40	ECEB	
Cc1nc(S(=O)(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)cn1C	225805639	STBFMYVKRNWHHB-LLVKDONJSA-N	348.388	0.232	30	40	ECEB	
CN(C)C(=O)CN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1	96183905	GJXMHFQXYWRXSY-JKSUJKDBSA-N	326.400	0.822	30	40	ECEB	
COC(=O)C(=NNc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)OC	8801768	RNSJSCKXFBPHHH-UHFFFAOYSA-N	346.343	0.598	30	40	ECEB	
CC(=O)N1CCN(C(=O)COC(=O)COc2ccc(C#N)cc2)CC1	8010053	FVOFVJSBCROSNS-UHFFFAOYSA-N	345.355	0.171	30	40	ECEB	
C[C@@H](/N=C(/NCCS(C)(=O)=O)NCc1ccco1)[C@H]1CCCO1	78751772	BZFCGEXVUKSKGM-TZMCWYRMSA-N	343.449	0.927	30	40	ECEB	
C=CCN1CCO[C@H]2CCN(S(=O)(=O)c3cn(C)cn3)CC[C@H]21	2055746113	MALUPZCTYJMKAW-KGLIPLIRSA-N	340.449	0.460	30	40	ECEB	
CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	8756292	CTRCWYGGVOETGG-JZAWBGDQSA-N	347.452	0.697	30	40	ECEB	
CN(C)c1nc(N)nc(CN2CCN(c3cc(C#N)ccn3)CC2)n1	95948934	BZWUBAORTONXRH-UHFFFAOYSA-N	339.407	0.109	30	40	ECEB	
CNC(=O)C[C@@]1(O)CCCN(C(=O)c2c(F)cc(C#N)cc2F)C1	591669752	AFVKETYEVBUBOB-INIZCTEOSA-N	337.326	0.940	30	40	ECEB	
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	17306822	JXLKQDFJNOXCNT-DGADGQDISA-N	333.425	0.307	30	40	ECEB	
CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1cc(C#N)ccc1F	30204654	LLIWZCGEDLMQFQ-ZDUSSCGKSA-N	339.392	0.432	30	40	ECEB	
C#CCNC(=O)CN1CCN(C(=O)C(C)(C)c2ccccc2)CC1	29694404	IGGQEZVJPXMTCW-UHFFFAOYSA-N	327.428	0.858	30	40	ECEB	
NC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)COCC2CC2)cc1	62677438	SYHKMYVMFRGERQ-UHFFFAOYSA-N	341.389	0.927	30	40	ECEB	
Cc1noc([C@@H](C)N2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)n1	69392199	CBPZACWIIRTLIV-SJKOYZFVSA-N	346.435	0.865	30	40	ECEB	
CCS(=O)(=O)NCCN/C(=N/C)NCCSc1ccccc1	95397546	BSKRYTZJSWCUTO-UHFFFAOYSA-N	344.506	0.883	30	40	ECEB	
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1CCN1CCOCC1	19911945	HVNVPQZIDQGECU-UHFFFAOYSA-N	327.388	0.407	30	40	ECEB	
C[N+](C)=c1ccn(S(=O)(=O)/N=C(\O)OCC(F)(F)F)cc1	20281514	MUUCSZNZSIZLAF-UHFFFAOYSA-O	328.292	0.106	30	40	ECEB	
C[C@H]1Cc2cc(C(=O)Cn3cnc(C#N)n3)ccc2N1S(C)(=O)=O	12925964	FIDLSXCRSYTESG-JTQLQIEISA-N	345.384	0.743	30	40	ECEB	
CN(CCO)S(=O)(=O)c1ccccc1CNc1nccnc1C#N	71903129	WBSRALCGAXLYCP-UHFFFAOYSA-N	347.400	0.573	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)CN3CSCC3=O)CC2)c1	31079641	IPTQDTONRPMBRR-UHFFFAOYSA-N	331.401	0.135	30	40	ECEB	
CN(Cc1cccc(C#N)c1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O	25103955	CERQMUSTBJHZNC-BQYQJAHWSA-N	338.367	0.627	30	40	ECEB	
N#Cc1ccc(N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)nc1	95999603	FOFWXOCHVQRGHP-AWEZNQCLSA-N	336.417	0.584	30	40	ECEB	
C=CC[S@@](=O)C[C@@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	138760660	LWKOLMADZLFMAF-OCGLXOCMSA-N	336.457	0.563	30	40	ECEB	biogenic
C=CCNC(=O)CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O	9050146	ICLHFECPVVYDJD-LBPRGKRZSA-N	345.355	0.918	30	40	ECEB	
C=CC[C@H](NC(C)=O)C(=O)N1CCN(c2nccc(OCC)n2)CC1	69513831	BTXWIBOCDYAKNS-AWEZNQCLSA-N	347.419	0.605	30	40	ECEB	
CCn1cc(O[C@@H]2CN(C(=O)c3ccc(C#N)n3C)C[C@H]2O)cn1	600157820	YUQDJZFHSYCJEG-HUUCEWRRSA-N	329.360	0.377	30	40	ECEB	
C=CCNC(=O)N1CC[C@H]2CC(=O)N(CCNC(C)=O)CC[C@H]2C1	15672862	LRTDBLMTEXPEMM-GJZGRUSLSA-N	336.436	0.579	30	40	ECEB	biogenic,in-vitro
CC(=O)O/C=C/C=C\C=N/c1nc2c(c(=O)n(C)c(=O)n2C)n1C	17105756	JXQDVNCQCOVYBG-XMGWLHDXSA-N	331.332	0.306	30	40	ECEB	
CN1CCN(CCO)C(=O)C12CCN(C(=O)C1(C#N)CCCC1)CC2	1565553459	AEECOVORTLAPIN-UHFFFAOYSA-N	348.447	0.198	30	40	ECEB	
OC[C@H](O)/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	4474681	ZNSBFSXUAWJOKR-VVBXCHJUSA-N	349.439	0.603	30	40	ECEB	
C=CCNC(=O)CN1CCN(c2ncc(C(N)=O)cc2Cl)CC1	47087871	RALGPUUVIOVHGB-UHFFFAOYSA-N	337.811	0.258	30	40	ECEB	
COc1cc(C#N)ccc1OCC(=O)NC[C@H]1CN2CCC[C@H]2CO1	106642317	IZTGULYCSNXOAW-GJZGRUSLSA-N	345.399	0.925	30	40	ECEB	
N#Cc1c2n(c(=O)n(C[C@H](O)c3ccc4c(c3)OCO4)c1=O)CCC2	58105384	LZAOXGICJQCIOT-ZDUSSCGKSA-N	341.323	0.290	30	40	ECEB	
C[C@@H](OC(=O)CC[C@H]1NC(=O)NC1=O)C(=O)Nc1ccccc1C#N	12946027	RDPXNEJUSKSNSV-BXKDBHETSA-N	344.327	0.417	30	40	ECEB	
Cn1cc(/C=C2/CCc3occ(C(=O)O)c3C2=O)c(=O)n(C)c1=O	585136289	ZYHYABRNMGKZPZ-YVMONPNESA-N	330.296	0.588	30	40	ECEB	
Cn1nnnc1CCNC(=O)N1C[C@@H](C#N)[C@H](c2ccccc2)C1	589914581	OOKGMASGAKSDEU-KGLIPLIRSA-N	325.376	0.701	30	40	ECEB	
C[C@H]1CN(C(C)(C)CNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H](C)O1	12863521	BZSSPMBZEXKCOJ-RYUDHWBXSA-N	349.435	0.255	30	40	ECEB	
CCOC(=O)CN(CCOC)CC(=O)NC1(C#N)CCCCC1	64509067	IOTMYKCUNWGSKO-UHFFFAOYSA-N	325.409	0.841	30	40	ECEB	
N#Cc1cc(S(=O)(=O)NC[C@]2(CCO)CCOC2)ccc1F	95443874	BQWBNYOEPZPIDE-AWEZNQCLSA-N	328.365	0.765	30	40	ECEB	
NC(=O)COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1	409355633	CWCPKFNPLPSRCX-UHFFFAOYSA-N	338.323	0.848	30	40	ECEB	
CS(=O)(=O)N1CCC(C/N=C(/O)NCC2=CCCOC2)CC1	329411448	DGACUIQRLDARCE-UHFFFAOYSA-N	331.438	0.508	30	40	ECEB	
C=CC[C@H](C(=O)NCCCN1CCC(C(=O)OC)CC1)N(C)C	1615585702	ARKSVVVANYXMEC-OAHLLOKOSA-N	325.453	0.884	30	40	ECEB	
N#C[C@H](NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)C1CC1	108833673	LFBAVSKWTHSFOW-KBXCAEBGSA-N	338.367	0.798	30	40	ECEB	
C=C(C)Cn1c(=O)c2c(nc3n(CCOC)c(C)c(C)n23)n(C)c1=O	4314355	OCZGLNOODKWKIU-UHFFFAOYSA-N	345.403	0.989	30	40	ECEB	
COCCN/C(=N\[C@@H](C)[C@@H]1CCCO1)NCCOC[C@@H]1CCCO1	95405741	JOKATXNCNPIDGH-JYJNAYRXSA-N	343.468	0.931	30	40	ECEB	
C=CCNC(=O)CN1CCN(CCOc2cccc([N+](=O)[O-])c2)CC1	36394273	FBPSQSGBCYMIJA-UHFFFAOYSA-N	348.403	0.893	30	40	ECEB	
COc1cc(/C=N/NC(=N)c2nonc2N)cc(OC)c1OC(C)=O	2199694	ZNDNWIWXFOOLQM-UBKPWBPPSA-N	348.319	0.543	30	40	ECEB	
N=C1Cc2ncnn2C(N/N=C/c2ccccc2Br)=NN1	3772478	XFGATFBWVDGTOJ-OMCISZLKSA-N	347.180	0.906	30	40	ECEB	
N#Cc1ncn(CC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)n1	14144349	HQDAUJLXFIHBAB-UHFFFAOYSA-N	339.359	0.526	30	40	ECEB	
N#CCCNC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O	31630769	WNPYDDKOBSBYHH-QGZVFWFLSA-N	326.356	0.800	30	40	ECEB	
C=C(C)CN1CCC(NC(=O)NC[C@@](C)(O)c2cnn(C)c2)CC1	76021164	WTXRMHSJHSBYRE-QGZVFWFLSA-N	335.452	0.967	30	40	ECEB	
CCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)cc([N+](=O)[O-])c1O	36096826	PYWMYYFMCLCFBO-MKMNVTDBSA-N	334.292	0.932	30	40	ECEB	
Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC(=O)O)c1O	2114966	SIJAQASGWDIPNC-AWNIVKPZSA-N	332.249	0.989	30	40	ECEB	biogenic
C=CC[S@@](=O)C[C@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	138760809	LWKOLMADZLFMAF-UMPGKWJCSA-N	336.457	0.563	30	40	ECEB	biogenic
CC[C@H]1CN(C(=O)CN2CCN(c3cc(C#N)ccn3)CC2)CCO1	71830890	RSOQMMOOCYSXNO-INIZCTEOSA-N	343.431	0.713	30	40	ECEB	
COc1cccc(CNC(=O)Cn2c(=O)c(C#N)c(C)n(C)c2=O)c1	585133048	PIPZUJHDYQCNLN-UHFFFAOYSA-N	342.355	0.052	30	40	ECEB	
COc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C#N)cc1	794842	MCRRNLHHEMWDBA-UHFFFAOYSA-N	325.328	0.362	30	40	ECEB	
Cc1nnc(CN(C)[C@H]2CCN(CC(=O)NC3(C#N)CCCC3)C2)o1	78891383	MSIKCSOSHDEZPP-AWEZNQCLSA-N	346.435	0.837	30	40	ECEB	
C=CCN1C(=O)[C@@H](CC(=O)OC)S/C1=N\c1nc[nH]c1C(N)=O	4817983	NYJXGDJFSZPPER-REWHPJLXSA-N	337.361	0.189	30	40	ECEB	
C[C@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)CCN1Cc1nccn1C	69455135	WHQMDJRAJUCHHP-KSSFIOAISA-N	344.463	0.735	30	40	ECEB	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)c2ccccc2C)c1=O	96435717	YAJATCWMAQEEFD-OAHLLOKOSA-N	343.383	0.586	30	40	ECEB	
COC(=O)c1cn(CCNC(=O)NCc2cccc(C#N)c2)nn1	252481416	CKWUKUWZQAKAST-UHFFFAOYSA-N	328.332	0.436	30	40	ECEB	
C#Cc1cc(F)c(NC(=O)C(=O)N2CCC[C@@H]2C(=O)N(C)C)c(F)c1	95461425	XISAEXCVXGNNKK-CYBMUJFWSA-N	349.337	0.964	30	40	ECEB	
COCC(=O)O[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O	13215412	IEGPEJKOKNPIHK-SECBINFHSA-N	347.327	0.307	30	40	ECEB	
C=CCN1C(=O)[C@H](CC(=O)OC)S/C1=N\c1nc[nH]c1C(N)=O	4817984	NYJXGDJFSZPPER-OBTJNOFFSA-N	337.361	0.189	30	40	ECEB	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)CC2(O)CCCC2)CC1	89263702	IYMJFXHMSIQYCT-MRXNPFEDSA-N	336.480	0.916	30	40	ECEB	
C#CCCN1CCN(C(=O)[C@@H]2CC(=O)N(C)[C@H]2c2cccnc2)CC1	77613503	MXBILIVXYANRLF-AEFFLSMTSA-N	340.427	0.769	30	40	ECEB	
C#Cc1cccc(N(CC)C(=O)Cn2cc(S(N)(=O)=O)cn2)c1	390834164	TVORYOCFYDIPHT-UHFFFAOYSA-N	332.385	0.565	30	40	ECEB	
CC(C)(C)C(=O)N1CCC[C@@H](C(=O)[C@H](C#N)C(=O)N2CCOCC2)C1	100828001	VKLGFBMPOMEJGF-KGLIPLIRSA-N	349.431	0.839	30	40	ECEB	
CN(C)C(=O)c1cccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c1	42104422	HAWBRQKHSRHEMQ-UHFFFAOYSA-N	328.328	0.450	30	40	ECEB	
C#CCNS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2	44914298	YQSIVIHCDGWROE-UHFFFAOYSA-N	345.174	0.692	30	40	ECEB	
Cn1c(NCc2ccc(N3CCCC3)nc2)c(C#N)c(=O)n(C)c1=O	44908363	WERWRQBXNOBGDM-UHFFFAOYSA-N	340.387	0.563	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CCn3cccn3)CC2)cc1	49983306	DOQTXMVGDFCURX-UHFFFAOYSA-N	345.428	0.761	30	40	ECEB	
Cc1nc(CN2CCC[C@@H](NCC(=O)NC3(C#N)CCCC3)C2)no1	75602472	UXMICTFGLVTZQU-CQSZACIVSA-N	346.435	0.885	30	40	ECEB	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CC(=O)N(C)C1	47011501	GSGUEIQGDYHARV-MRXNPFEDSA-N	328.416	0.927	30	40	ECEB	
COc1ccc(-n2cc(C#N)c(O)nc2=O)cc1N1CCCC1=O	48325424	SAWKAYIZIFUZNA-UHFFFAOYSA-N	326.312	0.945	30	40	ECEB	
C=CCNC(=O)NC(=O)[C@@H](C)N1CCN(c2ccc(C#N)cn2)CC1	60480670	XFDNLAHVKJQPKF-CYBMUJFWSA-N	342.403	0.476	30	40	ECEB	
CCn1cc(C(=O)ON2C(=O)CCC2=O)c(=O)c2ccc(C)nc21	329788142	QWXDUKCSBDXOPU-UHFFFAOYSA-N	329.312	0.946	30	40	ECEB	
N#CCNC(=O)CNC(=O)[C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F	599934965	SUMIDUGPUBQCKI-ZWNOBZJWSA-N	341.289	0.925	30	40	ECEB	
Cn1c(N2CCc3c(sc(N)c3C#N)C2)c(C#N)c(=O)n(C)c1=O	22195512	CFIDJMWWBBNLRE-UHFFFAOYSA-N	342.384	0.034	30	40	ECEB	
COc1ccc(/C(N)=N/OC(=O)CCCN2C(=O)CCC2=O)cc1	12655425	CEHGUOPIMMJMAL-UHFFFAOYSA-N	333.344	0.788	30	40	ECEB	
CC(C)C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCO	89856459	BNGUORYQZPPNPR-AWEZNQCLSA-N	339.417	0.360	30	40	ECEB	
N#Cc1ccc(OC[C@@H](O)Cn2nnn(-c3ccccc3)c2=O)cc1	14076061	UMNOETXYUUOHEL-HNNXBMFYSA-N	337.339	0.741	30	40	ECEB	
CC(=O)N1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(C#N)cc2)CC1	22658253	GKXVOVWEXGYKFC-GFCCVEGCSA-N	329.356	0.794	30	40	ECEB	
Cc1nc(N2CCN(c3nccnc3C#N)CC2)c2cnn(C)c2n1	105794123	NZPMBQQGSSVWJH-UHFFFAOYSA-N	335.375	0.660	30	40	ECEB	
C=CCNS(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1	11904829	XXKBPAGKGMJXSU-SNVBAGLBSA-N	344.414	0.463	30	40	ECEB	
N/N=C(\c1ccc(Br)cc1)C12CN3CN(CN(C3)C1)C2	19320518	NLLVRAZZKSXBKF-GHRIWEEISA-N	336.237	0.918	30	40	ECEB	
N#Cc1c(CCCNc2ncnc3c2cnn3CCO)n[nH]c1N	97200353	QVDJGUZTFIPXLO-UHFFFAOYSA-N	327.352	0.040	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(C(=O)CCS(C)(=O)=O)CC[C@@H]2C1	1565549433	RDKKXVKLGUMLKD-ZIAGYGMSSA-N	330.450	0.156	30	40	ECEB	
Cn1c(N2CCN(c3ccc(F)cc3)CC2)c(C#N)c(=O)n(C)c1=O	12544057	OIOJVJFFWFFJBB-UHFFFAOYSA-N	343.362	0.421	30	40	ECEB	
C#Cc1cc(F)c(NC(=O)C(=O)N2CCC[C@H]2C(=O)N(C)C)c(F)c1	95461424	XISAEXCVXGNNKK-ZDUSSCGKSA-N	349.337	0.964	30	40	ECEB	
COC(=O)CNC(=O)[C@@H](C)N1CCN(c2cccc(F)c2C#N)CC1	29859951	JTJQSMFDINBFDT-GFCCVEGCSA-N	348.378	0.497	30	40	ECEB	
CN1C[C@H](C(=O)N2CCC(Oc3ncccc3C#N)CC2)CC1=O	96119304	REDYIXOOBJVACI-CYBMUJFWSA-N	328.372	0.801	30	40	ECEB	
C1=C/C(=C2/N=C(N3CCOCC3)N=C(N3CCOCC3)O2)[S+]=C1	575628258	VHZNABJPDSXAGP-OUKQBFOZSA-N	335.409	0.017	30	40	ECEB	
CC(=O)N(C)c1ccc(N/N=C2/C(=O)N(C(N)=S)N=C2C)cc1	100021916	ZXBKGTBZYDNZMS-SFQUDFHCSA-N	332.389	0.899	30	40	ECEB	
N#Cc1c2n(c(=O)n(CC(=O)N3CCCCC3)c1=O)CCCCC2	14160014	ASEIBJVYEKKIGI-UHFFFAOYSA-N	330.388	0.621	30	40	ECEB	
NC(=O)c1ccccc1OCC#CCNS(=O)(=O)c1cccnc1	90743957	VZKYVKPHNQBAJI-UHFFFAOYSA-N	345.380	0.541	30	40	ECEB	
CN1CCN(CC#CCOC2CCN(C(=O)c3cn[nH]c3)CC2)CC1	1889136336	SUYAAIVNQYYTJJ-UHFFFAOYSA-N	345.447	0.282	30	40	ECEB	
CCOC(=O)C1=C(COC(=O)c2ccc(C#N)cc2)NC(=O)NC1	12978890	LIHMVYWQJDWOMJ-UHFFFAOYSA-N	329.312	0.845	30	40	ECEB	
N#Cc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cncn3)nc2)cc1	69485077	UEZJCCNFPCQHEM-UHFFFAOYSA-N	347.338	0.902	30	40	ECEB	
COC(=O)CN(CCOc1cccc(C#N)c1)CCN1CCOCC1	69596202	LPJITNABKOKODP-UHFFFAOYSA-N	347.415	0.744	30	40	ECEB	
N#Cc1ccc(OCCN2CCC[C@H](CNS(N)(=O)=O)C2)cc1	69451529	MQJSXTKEQVHFDS-CQSZACIVSA-N	338.433	0.442	30	40	ECEB	
C1=C/C(=C2\N=C(N3CCOCC3)N=C(N3CCOCC3)O2)[S+]=C1	575628260	VHZNABJPDSXAGP-SEYXRHQNSA-N	335.409	0.017	30	40	ECEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CNC)nn1	8300188	MNPRMJHLCGSIKE-BMFZPTHFSA-N	332.452	0.352	30	40	ECEB	biogenic,in-vitro
OC[C@H](O)/C=N/Nc1nc(N2CCCCC2)nc(N2CCCC2)n1	408734926	HLMKVBSRXYAZIT-HMHNVIDESA-N	335.412	0.213	30	40	ECEB	
C[C@H](C(=O)Nc1ccccc1C#N)N1CCN(S(C)(=O)=O)CC1	34889288	TZTVVSCXKHSROI-GFCCVEGCSA-N	336.417	0.462	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2C[C@@H]2c2cccnc2)CC1	79049237	BTEKOZOHZCHXPB-IAGOWNOFSA-N	340.427	0.469	30	40	ECEB	
O=C(O)C[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2O)NC1=O	2251343	OIZIVDSMFGFTIA-BWJGRMQRSA-N	338.301	0.697	30	40	ECEB	
CCn1c(N/N=C/c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C	4816145	PTSCHOXBKJCFLV-RQZCQDPDSA-N	342.359	0.605	30	40	ECEB	
C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)[C@@H]1CCCO1)C2	96229639	UGCOMHNOHFFIHD-MAUKXSAKSA-N	335.448	0.875	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCO[C@H]3CCCC[C@H]32)c1=O	71813637	OXWBLXPLLFREQV-KGLIPLIRSA-N	346.387	0.072	30	40	ECEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccc(=O)[nH]c2)C1	225478942	YDZMLTJJVOEAML-GFCCVEGCSA-N	325.328	0.720	30	40	ECEB	
N#Cc1nc(N)n(CC(=O)Nc2cccc(C(=O)NC3CC3)c2)c1C#N	12734241	NTHNCHSYIJKDLX-UHFFFAOYSA-N	349.354	0.740	30	40	ECEB	
CC(=O)Nc1ccc([C@H]2O[C@@]2(C(N)=O)C(=O)NCc2ccco2)cc1	4728582	IOMBLHGQKRSTGE-PBHICJAKSA-N	343.339	0.850	30	40	ECEB	
CC(C)n1c(N/N=C/c2cccnc2)nc2c1c(=O)n(C)c(=O)n2C	9349588	KPOGSPMCLFNZQL-GIJQJNRQSA-N	341.375	0.856	30	40	ECEB	
COc1ccc(N/N=C(/C#N)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1	26966580	PVUQRNDBZRQVGZ-AFSRSGBESA-N	336.373	0.290	30	40	ECEB	
C[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)NCCC#N)c2)CCO1	13010438	IUJNMMZIKLUOAY-GFCCVEGCSA-N	337.401	0.739	30	40	ECEB	
N#Cc1nccnc1N1CCN(S(=O)(=O)c2ccccc2F)CC1	65621791	FORUMXXJACRQPZ-UHFFFAOYSA-N	347.375	0.998	30	40	ECEB	
Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/N1CCN(C)CC1	20828066	ZEDIJDYVYSSDOE-GZTJUZNOSA-N	344.375	0.964	30	40	ECEB	
CN1CCN(CCNS(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1	48302294	BRUOMBRWHVQWNG-UHFFFAOYSA-N	342.852	0.737	30	40	ECEB	
C=CCSc1ncnc2c1c(C#N)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4972462	URJJUDXRAIGFMN-NFOTXUCKSA-N	348.384	0.193	30	40	ECEB	
Cc1cc(=O)nc(/N=C(/N)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)[nH]1	137938505	WRJPIAXFOGOTML-NWDGAFQWSA-N	340.387	0.306	30	40	ECEB	
CCc1nc([C@@H]2CCCN(c3c(C#N)c(=O)n(C)c(=O)n3C)C2)no1	72279237	CCDHALCCFTVCTK-SNVBAGLBSA-N	344.375	0.285	30	40	ECEB	
C=CCN1CCN(C)C(=O)[C@@]12CCN(C(=O)CCc1cncnc1)C2	1565544655	NIISMCCQKHOTBG-SFHVURJKSA-N	343.431	0.340	30	40	ECEB	
CCNC(=O)NC(=O)CN1CCCN(c2ncccc2C#N)CC1	58158193	RDUXLWORPSOLCY-UHFFFAOYSA-N	330.392	0.311	30	40	ECEB	
C=CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O	3516666	KTOOPCFJZWCFPW-MRXNPFEDSA-N	330.344	0.465	30	40	ECEB	
C#CCNC(=O)CSc1nnnn1-c1cccc(NC(C)=O)c1	12925942	ANWVXCALGYSTBK-UHFFFAOYSA-N	330.373	0.462	30	40	ECEB	
C#CCNC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1	14161134	OWAQTWRJOSIDJY-UHFFFAOYSA-N	335.429	0.953	30	40	ECEB	
CS(=O)(=O)NC1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	10044416	WBUFANDBZASEEC-UHFFFAOYSA-N	343.430	0.261	30	40	ECEB	
CN(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)C1CCCCC1	45802185	LLPYIHMTFDOWTL-AWEZNQCLSA-N	333.436	0.878	30	40	ECEB	
C[C@]12CCC(=O)N1[C@H](C(=O)NS(=O)(=O)CC1(C#N)CC1)CS2	96013359	SCUOGUCTNBUWET-CABZTGNLSA-N	343.430	0.190	30	40	ECEB	
CN(CCC#N)C(=O)CN1CCCN(Cc2noc(C3CC3)n2)CC1	71871639	FRNSCCIGLSERJB-UHFFFAOYSA-N	346.435	0.827	30	40	ECEB	
CCCCCCC(=O)C[C@]1(C(=O)OC)NC(=S)NC(=O)[C@@H]1C#N	5782552	COWAGSKNWPBSKB-NHYWBVRUSA-N	339.417	0.972	30	40	ECEB	
CCCCCCC(=O)C[C@@]1(C(=O)OC)NC(=S)NC(=O)[C@@H]1C#N	5782536	COWAGSKNWPBSKB-XHDPSFHLSA-N	339.417	0.972	30	40	ECEB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1[C@H]3C4C5[C@]16C[C@H]1O[C@H]1C[C@@]56[C@H]2[C@@H]43	104283704	FSGVRLQKNMDAJI-KOUZUBRWSA-N	347.374	0.950	30	40	ECEB	
C=CCN1C(=O)c2ccc(C(=O)N[C@@H](C(=O)O)[C@@H](C)O)cc2C1=O	12915916	DIKUMKJJSJKIMK-PRHODGIISA-N	332.312	0.032	30	40	ECEB	
CC(C)[C@](C)(C#N)NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1	72605147	FJRMDEAQVHDMMA-SFHVURJKSA-N	349.479	0.281	30	40	ECEB	
COc1cc(C#N)ccc1OCCCC(=O)C1C(=O)NC(=O)NC1=O	103501967	JSOOGBWEQGAJMH-UHFFFAOYSA-N	345.311	0.277	30	40	ECEB	
COc1cc(/C=N/NC(N)=S)c(Br)cc1OCCO	2102404	ZPQDDCFXFREJOS-MKMNVTDBSA-N	348.222	0.996	30	40	ECEB	
C=C1C[C@]23C[C@H]4[C@@H]5[C@]67C[C@@H](O)C[C@@]5(C)CN4[C@@H]6[C@H]2[C@H](O)[C@H]1[C@@H](O)[C@H]73	103919487	PIWJSAMCEMZIDO-HGCBKKFDSA-N	329.440	0.764	30	40	ECEB	
COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)COc2ccccc2)c1	12918825	ADLRGKFUPJQYKW-AWEZNQCLSA-N	328.324	0.946	30	40	ECEB	
O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccc(=O)[nH]c1	90730654	ZKFROYNTPNQJRD-UHFFFAOYSA-N	326.308	0.916	30	40	ECEB	
C#C[C@@H](C)NS(=O)(=O)c1cccc(N2CCN3C(=O)CC[C@H]3C2)n1	1615053277	HZCUQWKRAARAKC-OLZOCXBDSA-N	348.428	0.193	30	40	ECEB	
Cc1cc(CN2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)on1	22253404	WGHBWDOXUFCBML-KRWDZBQOSA-N	331.420	0.909	30	40	ECEB	
O=[N+]([O-])C(F)(CC/N=C(\Cl)C(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	100860164	JKFANIJETXZQFH-OQFOIZHKSA-N	335.563	0.367	30	40	ECEB	
N#Cc1c(F)cccc1NCCNS(=O)(=O)N1CCOCC1	69514614	HJMWOMIAUCGKHP-UHFFFAOYSA-N	328.369	0.276	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCOc3ccccc32)C1=O	69514115	WHCPFCUXLTZRQZ-UHFFFAOYSA-N	329.312	0.389	30	40	ECEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O	252515196	HUZYOICKNYJZPZ-UMVBOHGHSA-N	337.353	0.999	30	40	ECEB	
CC(C)NC(=O)[C@@H](C#N)C(=O)c1nc(S(C)(=O)=O)n2ccccc12	103935260	LIRWXRDLENYGEW-JTQLQIEISA-N	348.384	0.585	30	40	ECEB	
CN1CCO[C@H](C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)C1	81256932	WBLBBPYELYUJPA-KRWDZBQOSA-N	328.416	0.928	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)c2cccnc2OCC)CC1	69591277	GSSJDWWRQMMDHY-UHFFFAOYSA-N	344.415	0.378	30	40	ECEB	
COC(=O)c1cn(-n2c(C)cc(C)c(C#N)c2=O)cc2c(O)nnc1-2	524734590	SQCDFIRNRKPGGF-UHFFFAOYSA-N	339.311	0.837	30	40	ECEB	
CO/N=C/C(=O)N[C@@H](C(C)C)[C@@H](NC(=O)/C=N/OC)C(F)(F)F	585127917	MHAIJPSEMAYUOI-VIXXVHLRSA-N	340.302	0.439	30	40	ECEB	
C=CCN1CCO[C@H]2CN(C(=O)c3ncc(OC)cn3)CC[C@H]2C1	1565549859	HCFZMIWGUQBBMR-ZFWWWQNUSA-N	332.404	0.834	30	40	ECEB	
COCCCNC(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1	22783005	QWFUUZIWUFORDO-UHFFFAOYSA-N	330.432	0.829	30	40	ECEB	
COCCNC(=O)CN1CCN(C(=O)Nc2cccc(C#N)c2)CC1	65604560	IHYVIMZEJAGTKT-UHFFFAOYSA-N	345.403	0.470	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N2CCN(c3ccc(O)nn3)CC2)cc1	71914111	NBDJQVVTGDTWEO-UHFFFAOYSA-N	345.384	0.565	30	40	ECEB	
CCOC(=O)c1[nH]cnc1/N=C1\S[C@@H](CC(=O)OC)C(=O)N1C	16956721	SKDZTORQOBYFJU-YDMZXBBWSA-N	340.361	0.711	30	40	ECEB	
CC(C)(C)C(=O)N1CCC[C@H](C(=O)[C@@H](C#N)C(=O)N2CCOCC2)C1	100827991	VKLGFBMPOMEJGF-UONOGXRCSA-N	349.431	0.839	30	40	ECEB	
O=C1/C(=C/N2CCOCC2)Oc2c1ccc(O)c2CN1CCOCC1	103895872	KTFUQCDHGPHABM-VBKFSLOCSA-N	346.383	0.973	30	40	ECEB	
N#Cc1ccc(F)c(CN2CCN(C(=O)CN3CCOCC3)CC2)c1	25438167	OQMFMLFGEYSNFH-UHFFFAOYSA-N	346.406	0.674	30	40	ECEB	
CCOCCCNS(=O)(=O)c1ccc(C#N)cc1NCCO	1615051151	VRFSPCMVYLJJAG-UHFFFAOYSA-N	327.406	0.667	30	40	ECEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	17043576	IYZUQDVUWLVBFI-JLYMINNFSA-N	340.426	0.934	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)COc2ccccc2C)CC1	69441946	SEKLSQVVKHWYNK-UHFFFAOYSA-N	343.427	0.658	30	40	ECEB	
CS(=O)(=O)[C@@H]1CCCN(/C(O)=N/[C@@H]2CCc3nc[nH]c3C2)C1	329541518	DLPUWMPMVWAEKX-GHMZBOCLSA-N	326.422	0.690	30	40	ECEB	
N#C[C@@H](C(=O)Nc1ccccn1)C(=O)[C@@H]1CC(=O)N(CC2CC2)C1	102765832	ZVQCKCABKWCKNK-CHWSQXEVSA-N	326.356	0.987	30	40	ECEB	
Cn1c(N2CCc3c(ncn3C3CC3)C2)c(C#N)c(=O)n(C)c1=O	69368998	SYNFFQCUNWSFKO-UHFFFAOYSA-N	326.360	0.050	30	40	ECEB	
COc1ccccc1/C(N)=N/OCC(=O)N1CCC2(CC1)OCCO2	83976053	PHMYWXBGPZREIW-UHFFFAOYSA-N	349.387	0.698	30	40	ECEB	
CN1CCN(C[C@@H](O)CN(C)c2cc([N+](=O)[O-])ccc2C#N)CC1	96452875	MWJKIUCIHKGPBH-HNNXBMFYSA-N	333.392	0.511	30	40	ECEB	
N#C[C@@H]1CN(C(=O)C2=C[C@@H](O)[C@@H](O)[C@H](O)C2)C[C@H]1c1ccccc1	597687064	OSKNXZVOLCGJMV-ZHCJQAHYSA-N	328.368	0.165	30	40	ECEB	
CN(CC(C)(C)O)S(=O)(=O)c1ccc(C#N)cc1NCCO	1615051203	YGBJAZRYYSFHGE-UHFFFAOYSA-N	327.406	0.354	30	40	ECEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)CN1CCOCC1	47161643	PHXIJZHNSPHWHH-GFCCVEGCSA-N	346.431	0.633	30	40	ECEB	
C=CCNC(=O)NC(=O)CN1CCN(C(=O)c2ccc(O)cc2)CC1	72311922	PFOSNEVSAQUXSM-UHFFFAOYSA-N	346.387	0.162	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccccc2OCC)C1=O	69380407	RYKYRYULXMLWCT-UHFFFAOYSA-N	345.355	0.678	30	40	ECEB	
C#CCNC(=O)CNC(=O)NCc1cccnc1N1CCCCC1	69583687	UDNIJHQYSAPPOL-UHFFFAOYSA-N	329.404	0.621	30	40	ECEB	
COc1ccc2c(c1)CCCN(c1c(C#N)c(=O)n(C)c(=O)n1C)C2	95349655	QFHVJFLDFMOZMK-UHFFFAOYSA-N	340.383	0.917	30	40	ECEB	
COC(=O)CN(CC#N)S(=O)(=O)c1cccc(Cl)c1C#N	95972855	ZVBLXJSHGNHBPC-UHFFFAOYSA-N	327.749	0.899	30	40	ECEB	
N#Cc1ccc(N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)nc1N	567179604	MICDAZOMUUDOAT-MRXNPFEDSA-N	336.399	0.884	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(C(=O)c3cccc(=O)n3C)CC[C@@H]2C1	1565553307	SVHJYJYQYRJNNA-GDBMZVCRSA-N	331.416	0.734	30	40	ECEB	
CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	8687089	CTRCWYGGVOETGG-BIVLZKPYSA-N	347.452	0.697	30	40	ECEB	
COCCCN1CNC(=NS(=O)(=O)c2ccc(C)cc2)NC1	19325454	UIRRMZRHPPQXEZ-UHFFFAOYSA-N	326.422	0.486	30	40	ECEB	
Cc1nnc(N2CCN(c3ccc(C#N)cn3)CC2)c(C(N)=O)c1C	69595123	QFQQXQDQAGSBKL-UHFFFAOYSA-N	337.387	0.786	30	40	ECEB	
Cc1cc(/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c(Cl)cc1Cl	255190003	UIMVECQHTDXIKG-KBAACTNBSA-N	338.187	0.440	30	40	ECEB	
C[C@H]1CO[C@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccc5c(c4)OCO5)[C@@]23C#N)O1	19933435	MEADOLBGZCLPDE-XXFLZMBESA-N	338.323	0.992	30	40	ECEB	
CC(C)n1nccc1NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	31854146	ZKMAGRZOWNCYHU-UHFFFAOYSA-N	342.359	0.633	30	40	ECEB	
CCn1c(N/N=C/c2ccncc2)nc2c1c(=O)n(C)c(=O)n2C	4812340	NTGKKFBZNHSRIP-RQZCQDPDSA-N	327.348	0.295	30	40	ECEB	
N#CCCn1ncc2c(NCCCc3n[nH]c(N)c3C#N)ncnc21	97200354	XAVDAUAKHPJFMG-UHFFFAOYSA-N	336.363	0.962	30	40	ECEB	
COc1ccc(S(=O)(=O)N/N=C\c2cccc[n+]2[O-])cc1OC	5459531	DKBAGGIUMQKJEB-GDNBJRDFSA-N	337.357	0.650	30	40	ECEB	
Cn1c(NCCc2ccc3c(c2)OCCO3)c(C#N)c(=O)n(C)c1=O	30620273	FBJPVOHPPCERCP-UHFFFAOYSA-N	342.355	0.381	30	40	ECEB	
N#Cc1nc(C2CC2)oc1N1CCN(c2ccc3nnnn3n2)CC1	32827775	QGJXENZOAHSFIE-UHFFFAOYSA-N	337.347	0.583	30	40	ECEB	
CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	4993176	BRHCZHBZANJODT-HNNXBMFYSA-N	331.372	0.698	30	40	ECEB	
Cn1c(N[C@@H]2CCN(Cc3ccccc3)C2)c(C#N)c(=O)n(C)c1=O	14166614	FXBKDXQQZDDIIL-CQSZACIVSA-N	339.399	0.642	30	40	ECEB	
COCCn1cc(C/N=C(/O)N2CCOC3(CCOCC3)C2)cn1	328772315	HBZSBVWNYCDKDB-UHFFFAOYSA-N	338.408	0.825	30	40	ECEB	
CC(C)(C)OC(=O)[C@@H]1C[C@H](O)[C@@H](NS(=O)(=O)CCCC#N)C1	583651735	RXEHOEYDVRODKD-SRVKXCTJSA-N	332.422	0.691	30	40	ECEB	
COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccc4c(c3)OCO4)[C@@]12C#N	102977782	PNKPXOCANVHXSM-VHDGCEQUSA-N	326.312	0.850	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccnc2N(C)C)C1=O	69390936	XYKYGVMJIMKBJM-UHFFFAOYSA-N	331.332	0.063	30	40	ECEB	
C=CCNC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1	28803126	RZOZRXHUIIAVKP-UHFFFAOYSA-N	335.316	0.560	30	40	ECEB	
COCCCNC(=O)CN(C)C(=O)CN(C)c1ccc(C#N)cn1	69508314	JGRIRXNABPZLEY-UHFFFAOYSA-N	333.392	0.001	30	40	ECEB	
C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCO[C@H](Cn2cncn2)C1	75132022	SIOSCKKAMKXWEN-GJZGRUSLSA-N	346.435	0.710	30	40	ECEB	
CCc1ccccc1-n1nc(C#N)c(N2CCN(CCO)CC2)n1	256046231	DPZWGEGMZVSJEP-UHFFFAOYSA-N	326.404	0.816	30	40	ECEB	
N#Cc1ccccc1OCC(=O)N1CCC2(CC1)NC(=O)NC2=O	54705460	SAVYMQRLEVGWMP-UHFFFAOYSA-N	328.328	0.138	30	40	ECEB	
CC1(C)CC(=O)N(CC(=O)[C@H](C#N)C(=O)NC2CCCCC2)C1=O	101690576	BOTWTGGUTYWHMV-LBPRGKRZSA-N	333.388	0.929	30	40	ECEB	
C=CCOc1ccc(C(=O)OCC(=O)N2CCNC2=O)cc1OC	32850485	BMIBFQZDSVZPMY-UHFFFAOYSA-N	334.328	0.969	30	40	ECEB	
Cn1c(N[C@H]2CCN(c3ccccc3)C2)c(C#N)c(=O)n(C)c1=O	69563345	MXKMOUOYFXGXJC-LBPRGKRZSA-N	325.372	0.646	30	40	ECEB	
CCCOc1cc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)ccn1	89960288	PHLMBJZHGKCJTN-UHFFFAOYSA-N	329.360	0.752	30	40	ECEB	
COC(=O)[C@@H]1C[C@@H](O)CN(S(=O)(=O)c2ccc(C#N)s2)C1	592110015	AJJDHZZVAPIZNX-RKDXNWHRSA-N	330.387	0.164	30	40	ECEB	
C[C@@H](C(=O)NC1CC1)N1CCN(CC(=O)N(C)C(C)(C)C#N)CC1	24243519	ICUDMLCFMKEAGN-ZDUSSCGKSA-N	335.452	0.032	30	40	ECEB	
N#Cc1ccc(CN2CCN(C(=O)CN3CSCC3=O)CC2)cc1	17843167	UJPACOPCYAFUAL-UHFFFAOYSA-N	344.440	0.735	30	40	ECEB	
C#CCN1CCCC[C@H]1C(=O)NC[C@@H](C(C)C)N1CCN(C)CC1	75138068	QDWNDXCLVNCKMW-ROUUACIJSA-N	334.508	0.862	30	40	ECEB	
CS(=O)(=O)NCCCN/C(=N/C1CC1)NCCc1ccccc1	78808760	BWRVKDOUVOVYNC-UHFFFAOYSA-N	338.477	0.866	30	40	ECEB	
COC[C@@H](C)N/C(N)=N/C[C@H](C(=O)N1CCOCC1)c1ccccc1	72272577	QNMSGHRZPBPHRT-ZBFHGGJFSA-N	348.447	0.568	30	40	ECEB	
C#CCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(C)s2)CC1	97161699	MCYRVRKAJNEBDG-UHFFFAOYSA-N	329.403	0.904	30	40	ECEB	
COCCN1[C@H](C)CN(S(=O)(=O)N(C)[C@@H](C)CC#N)C[C@H]1C	252538633	NCJSFICILADUEY-BFHYXJOUSA-N	332.470	0.506	30	40	ECEB	
N#C[C@@H](C(=O)c1ccc(Cl)s1)C(=O)N1CCS(=O)(=O)CC1	102758137	CQBLXEITUQNFMV-QMMMGPOBSA-N	346.817	0.981	30	40	ECEB	
CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)[C@@H](c2ccccc2)C1	14267261	ZDHYVTSGDLPPHB-OAHLLOKOSA-N	339.399	0.449	30	40	ECEB	
C[C@@](C#N)(NC(=O)COC(=O)Cn1c(=O)oc2ccccc21)C1CC1	4884346	XJGJZWPAGQBRFM-KRWDZBQOSA-N	343.339	0.946	30	40	ECEB	
Cc1noc([C@H](C)N2CCN(CCC(=O)N(CC#N)CC#N)CC2)n1	69370378	TVZVYLUPPFYKTK-ZDUSSCGKSA-N	345.407	0.322	30	40	ECEB	
COCC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O	5501328	IEGPEJKOKNPIHK-VIFPVBQESA-N	347.327	0.307	30	40	ECEB	
COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccc4c(c3)OCO4)[C@@]12C#N	102977785	PNKPXOCANVHXSM-AEGPPILISA-N	326.312	0.850	30	40	ECEB	
N#Cc1ccsc1NC(=O)CN1CCN(CC(=O)NC2CC2)CC1	22786714	FIPHFXRPZNXJHL-UHFFFAOYSA-N	347.444	0.454	30	40	ECEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1CCCN(S(C)(=O)=O)CC1	24923519	FXWLOWTYJKSZNQ-CQSZACIVSA-N	330.454	0.008	30	40	ECEB	
C=CCNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1C	11904542	VASLXBSCSYPKTI-UHFFFAOYSA-N	344.414	0.526	30	40	ECEB	
COc1cc2c(cc1OC)CN(C(=O)Cn1cnc(C#N)n1)CC2	12920672	UYWVAQFTHTUHIY-UHFFFAOYSA-N	327.344	0.752	30	40	ECEB	
Cn1c(N2C[C@H](O)C[C@@H]2C2CCCCC2)c(C#N)c(=O)n(C)c1=O	69780018	XQXCBMUHWVJYAT-TZMCWYRMSA-N	332.404	0.476	30	40	ECEB	
CNC(=O)[C@]1(COC)CCCN1C(=O)COc1ccc(C#N)cc1	591665491	MPUOBGALZIAVAX-QGZVFWFLSA-N	331.372	0.691	30	40	ECEB	
CC/N=C(/NCCS(=O)(=O)CC)NCc1ccn(C(C)C)n1	95963025	VEUMLPFZNGOCJT-UHFFFAOYSA-N	329.470	0.954	30	40	ECEB	
CCn1cnnc1CNC(=O)N1CCN(c2cc(C#N)ccn2)CC1	46964901	MBAWHXQENWUMPG-UHFFFAOYSA-N	340.391	0.596	30	40	ECEB	
C=CCNC(=S)N/N=C\c1ccc(OCC(N)=O)c(OCC)c1	409199968	GDHJLJOCMNQRMG-NVMNQCDNSA-N	336.417	0.933	30	40	ECEB	
N#CC1(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)CCCC1	15027718	XPEMUIPNNSRFJN-HNNXBMFYSA-N	326.400	0.851	30	40	ECEB	
COC(=O)c1ccc(S(=O)(=O)N2CCN(CC#N)CC2)s1	69737610	GBQBIBXOYYEDFB-UHFFFAOYSA-N	329.403	0.365	30	40	ECEB	
CCOc1cc(C#N)ccc1OCC(=O)N1CCN(C[C@@H](C)O)CC1	69979059	WABOPVIQVJKYPJ-CQSZACIVSA-N	347.415	0.861	30	40	ECEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(C(=O)C3CC3)CC2)cc1	48230290	SEKCTBOIZGTLKM-INIZCTEOSA-N	329.400	0.852	30	40	ECEB	
C[C@]12CCC(=O)N1[C@@H](C(=O)NS(=O)(=O)CC1(C#N)CC1)CS2	96013361	SCUOGUCTNBUWET-SKDRFNHKSA-N	343.430	0.190	30	40	ECEB	
Cc1nnc2ccc(N3C[C@@H]4CN(c5nccc(C#N)n5)C[C@H]4C3)nn12	1888879321	PQVUVSQKUQXVFV-CHWSQXEVSA-N	347.386	0.667	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)Nc2ccc(Cl)cn2)c1=O	40501981	MIQRILXJEOXRHY-UHFFFAOYSA-N	345.746	0.904	30	40	ECEB	
C=CCN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(C)C(=O)[C@@H]32)c2ccccc21	103010902	WKEYEADUZFQINL-LHBFCCHGSA-N	325.368	0.637	30	40	ECEB	
C#CCNC(=O)CSc1nnc(SCC(=O)NCC#C)s1	7079913	DQTVYGWOJPNYRO-UHFFFAOYSA-N	340.455	0.221	30	40	ECEB	
N#CC1(CS(=O)(=O)N2CCc3cc(S(N)(=O)=O)ccc32)CC1	96006793	YRBHFNKFMHNPHH-UHFFFAOYSA-N	341.414	0.330	30	40	ECEB	
COc1ccc(S(=O)(=O)N=C2NCN(CC(C)C)CN2)cc1	40387176	UVGTZWHZFWMKGK-UHFFFAOYSA-N	326.422	0.806	30	40	ECEB	
O=S(=O)(/N=C(/O)CCn1ccnn1)N1CCc2ccccc2C1	330031589	AOCQHFOHIBROTN-UHFFFAOYSA-N	335.389	0.928	30	40	ECEB	
COCC(=O)N1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1	575402417	AJBMGQTVGLYUTO-KKUMJFAQSA-N	331.372	0.842	30	40	ECEB	
NC(=O)CN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccco2)c2ccccc21	565371	KLMWDDXFCAQZMW-LKGOPFMKSA-N	340.335	0.972	30	40	ECEB	
CCS(=O)(=O)N1CCC(N/C(O)=N/CCc2ccn(C)n2)CC1	330873476	SIDYSQPOFBILOO-UHFFFAOYSA-N	343.453	0.280	30	40	ECEB	
CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c(/C(N)=N/O)c1N	5672698	MRJLGWBTIXZNDN-UHFFFAOYSA-N	347.331	0.095	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)c2ccc3c(c2)OCO3)c1=O	31456796	HDXCLPWNGBEWOC-UHFFFAOYSA-N	339.307	0.828	30	40	ECEB	
N#Cc1ccccc1OCC(=O)NCc1ccc(S(N)(=O)=O)cc1	9596420	ZLCBCWPLETYANT-UHFFFAOYSA-N	345.380	0.901	30	40	ECEB	
C#CC[C@@H](NS(=O)(=O)c1ccc(Br)cc1F)C(N)=O	97097224	KFWPJMZHNURTTN-SECBINFHSA-N	349.181	0.744	30	40	ECEB	
N#Cc1ccc(OCCN2CCC[C@@H](CNS(N)(=O)=O)C2)cc1	69451530	MQJSXTKEQVHFDS-AWEZNQCLSA-N	338.433	0.442	30	40	ECEB	
C=CCNC(=O)CN1CCN(CCC(=O)Nc2ccccn2)CC1	36397935	GQNOKJLIULJKHC-UHFFFAOYSA-N	331.420	0.330	30	40	ECEB	
O=C(O)CNC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F	17067154	RDYALKHPLYZPBL-UHFFFAOYSA-N	328.140	0.136	30	40	ECEB	
CNC(=O)NC(=O)CCN1CCN(Cc2ccc(C#N)cc2)CC1	58209319	AHDZCPKLKHCAKI-UHFFFAOYSA-N	329.404	0.522	30	40	ECEB	
COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)COc2ccccc2)c1	12918821	ADLRGKFUPJQYKW-CQSZACIVSA-N	328.324	0.946	30	40	ECEB	
CN(CCNc1c(C#N)c(=O)n(C)c(=O)n1C)C(=O)OC(C)(C)C	65624673	WEJXSMNJDVRNGC-UHFFFAOYSA-N	337.380	0.234	30	40	ECEB	
N#Cc1ncn(-c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])n1	14272057	FXPZHYVPUPLURK-UHFFFAOYSA-N	348.344	0.832	30	40	ECEB	
CS(=O)(=O)NCCc1ccc(-c2csc(N=C(N)N)n2)cc1	29456597	JAZLAKAPIJIYGM-UHFFFAOYSA-N	339.446	0.807	30	40	ECEB	
CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@@H]1O	77264928	VAWPIGZYIDIINM-OAGGEKHMSA-N	332.404	0.484	30	40	ECEB	biogenic,in-vitro
CC1(C)Oc2ccc(NC(=O)Cn3cc(C#N)c(O)nc3=O)cc2O1	585141244	RUIUCJHRNVNJJI-UHFFFAOYSA-N	342.311	0.967	30	40	ECEB	
CC(C)c1nc([C@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)no1	75573021	HBRIXGXZFIEGFJ-LLVKDONJSA-N	344.375	0.804	30	40	ECEB	
CCn1c(N/N=C/c2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C	4095269	ZEPKGTKFVHUOAD-FRKPEAEDSA-N	344.331	0.300	30	40	ECEB	
CC(C)(C)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	5427530	JTQIGZGMQGGHEE-UHFFFAOYSA-N	338.385	0.995	30	40	ECEB	
Cn1c(NC[C@H](O)c2ccc(Cl)cc2)c(C#N)c(=O)n(C)c1=O	30860219	BEUZMZCQVHSGHA-LBPRGKRZSA-N	334.763	0.755	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)[C@@H]3CCCN(C(N)=O)C3)CC2)c1	32953812	XMBFTTYTEZHEQQ-CQSZACIVSA-N	342.403	0.393	30	40	ECEB	
CN(CC(=O)N1CCN(CC(C)(C)O)CC1)c1ccc(C#N)cn1	69777942	LVNIAWHEHVDWKJ-UHFFFAOYSA-N	331.420	0.305	30	40	ECEB	
Cc1csc(=O)n1CCC(=O)OCC(=O)N[C@@](C)(C#N)C1CC1	7736936	CWDQSMXVEOEXOK-HNNXBMFYSA-N	337.401	0.960	30	40	ECEB	
CN1CCN(CC#N)C(=O)C12CCN(C(=O)C1CCOCC1)CC2	96050099	NBKJQWSLPDTCOX-UHFFFAOYSA-N	334.420	0.072	30	40	ECEB	
O=C([C@@H]1CCCO1)N1CCN(C/C(O)=N/c2nncs2)CC1	17066611	YJIBKYIEPLMUIW-JTQLQIEISA-N	325.394	0.449	30	40	ECEB	
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O	100168376	JXLKQDFJNOXCNT-YIDVYQOGSA-N	333.425	0.307	30	40	ECEB	
COc1cc([C@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)ccc1O	4126315	MDNYYRFXZQVXDF-UHOFOFEASA-O	338.343	0.809	30	40	ECEB	
N#Cc1cccnc1N1CCCN(C(=O)CCn2cncn2)CC1	56352872	LUYIFFKLXQEXRI-UHFFFAOYSA-N	325.376	0.674	30	40	ECEB	
C=CCNC(=O)NC(=O)CN1C(=O)[C@H](C)N(c2ccccc2)C1=O	14170606	GYMNIFUEPFONAO-NSHDSACASA-N	330.344	0.856	30	40	ECEB	
CNC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C#N)c2)CC1	75109578	MHQIUGKOISZBPE-UHFFFAOYSA-N	326.353	0.343	30	40	ECEB	
CCCN1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1	40387392	HMPLJTMBKYQBCJ-UHFFFAOYSA-N	340.434	0.556	30	40	ECEB	
CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)N[C@H](C#N)CO	597741257	NHPWXQTXDOWXLL-IUODEOHRSA-N	332.335	0.355	30	40	ECEB	
CCO/C=N/n1c(C(=O)NCCCOC)nc2ccccc2c1=O	1584899	MYAFOHQTOSXTDV-WOJGMQOQSA-N	332.360	0.991	30	40	ECEB	
COC(=O)[C@@]1(CC(=O)c2ccccc2)NC(=S)NC(=O)[C@H]1C#N	6384910	ZFTNHHXQTSRJHM-BMIGLBTASA-N	331.353	0.315	30	40	ECEB	
N#CCCN1CCN(c2c(NCc3cccnc3)c(=O)c2=O)CC1	101696752	CXEOLHKTJMYPDS-UHFFFAOYSA-N	325.372	0.325	30	40	ECEB	
CNC(=O)[C@H]1CN(CCC(=O)N(CC#N)CC#N)c2ccccc2O1	58331991	SUJAUFZACXWKEY-OAHLLOKOSA-N	341.371	0.266	30	40	ECEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C(N)=O)C(C)C)cc1	69704162	SAKCVKKDCPYKDS-CYBMUJFWSA-N	339.417	0.391	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(COC)cc2)C1=O	53269923	HHOZRQQSRSIQFT-UHFFFAOYSA-N	345.355	0.426	30	40	ECEB	
CCCCCCCCCCCCNC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	100691850	OBCUVDZSNDPSHI-BRSBDYLESA-N	349.512	0.933	30	40	ECEB	
N#Cc1ccc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1	90607638	UDSOJJFIZRBDSL-UHFFFAOYSA-N	342.355	0.472	30	40	ECEB	
C=CCNC(=O)[C@@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1F	21605327	HSUHIEFOLQKDLM-MRVPVSSYSA-N	330.337	0.321	30	40	ECEB	
C=CCO[C@H](C)/C(O)=N/S(=O)(=O)N1CCC(C(=O)OC)CC1	71803595	SAZYAOXVPQWZPO-SNVBAGLBSA-N	334.394	0.664	30	40	ECEB	
N#Cc1cnc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c(Cl)c1	71908214	AAHMMBQTNAMUBF-LBPRGKRZSA-N	340.836	0.916	30	40	ECEB	
Cc1c(C#N)c(=O)n(CC(=O)N2CCC[C@H]3CCCC[C@H]32)c(=O)n1C	585133026	NYJZCPNSGLBCFA-UKRRQHHQSA-N	344.415	0.908	30	40	ECEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C(/C)[C@@H]2CCOC2=O)cc1	5412314	YHOQIKKFTVFVOM-LWLPBDFMSA-N	339.373	0.862	30	40	ECEB	
COCCCNC(=O)CN(C)C(=O)[C@H](C)Oc1ccccc1C#N	63476734	FVGYHAWDACWAOZ-ZDUSSCGKSA-N	333.388	0.937	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O	5806737	GKSIRNYSEYIFNK-UHFFFAOYSA-N	327.340	0.548	30	40	ECEB	
CNC(=O)[C@H](C#N)C(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)C1	100700564	YPUJCYROSSYHKV-GXTWGEPZSA-N	329.356	0.499	30	40	ECEB	
COC(=O)C1=C(C(C)=O)[C@H](c2ccc(O)c(OC)c2)n2nnnc2N1	6186094	OUFWQAUZHURCCJ-ZDUSSCGKSA-N	345.315	0.418	30	40	ECEB	
C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccccn2)c1	69595248	ZTWOXFQPJQUJEU-UHFFFAOYSA-N	329.381	0.923	30	40	ECEB	
C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cn(C)cn1	96041522	OVTNMDAUHRDVPH-OUCADQQQSA-N	327.406	0.543	30	40	ECEB	
N#Cc1c2n(c(=O)n(C[C@@H](O)COc3ccccc3F)c1=O)CCC2	40489980	NKMNATAXUBRTAF-LLVKDONJSA-N	345.330	0.407	30	40	ECEB	
N#CCCNC(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O	31643076	DZVKPUZMNYGWDY-MRXNPFEDSA-N	328.328	0.246	30	40	ECEB	
CSc1ncc(C#N)c(N2CCC[C@@H](NS(C)(=O)=O)C2)n1	2298189115	WLVOECXHKMNEJA-SNVBAGLBSA-N	327.435	0.588	30	40	ECEB	
CNC(=O)[C@@H]1CCCCN1C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	48236541	KEDZYTSVARRYCF-HNNXBMFYSA-N	344.415	0.923	30	40	ECEB	
O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2O[C@@H]12)c1ccccc1	104060973	WKMZPURUSZTWHP-YXCITZCRSA-N	330.296	0.058	30	40	ECEB	
N/C(=N/CCN1CCN(c2ccc(F)cc2)CC1)N1CCOCC1	95948330	BXOPLTWNAFFZJB-UHFFFAOYSA-N	335.427	0.595	30	40	ECEB	
CN1CCN(C2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)C1=O	75131440	SZYQLWGGXRTSDK-KRWDZBQOSA-N	333.436	0.627	30	40	ECEB	
COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCNCCO)c1	19972729	FCWFEKSKGCQIQF-OAHLLOKOSA-N	334.372	0.562	30	40	ECEB	
CN(CC(=O)NCC(F)(F)F)S(=O)(=O)c1ccc(C#N)cc1	32909279	LTWODWYHGRQRRC-UHFFFAOYSA-N	335.307	0.857	30	40	ECEB	
CC(C)c1cc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)on1	42156748	GIGHBYYKEBWLRU-UHFFFAOYSA-N	343.343	0.967	30	40	ECEB	
C[C@H]1Oc2ccc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)cc2NC1=O	12564930	QVOPHBIAGNURFW-MRVPVSSYSA-N	341.327	0.419	30	40	ECEB	
CCOC(=O)CC(=O)/C(C(=O)OCC)=C(\N)NC(=O)c1ccccc1	100430753	WLWRMRUKHALXSX-PFONDFGASA-N	348.355	0.672	30	40	ECEB	
CC(=O)NCC(=O)N1CC[C@]2(CC(=O)N(c3cccc(C#N)c3)C2)C1	96238901	XEWSFDNAKQFUGF-SFHVURJKSA-N	340.383	0.650	30	40	ECEB	
Cn1cc(C(=O)N2CCC23CN(C(=O)C2(C#N)CCCC2)C3)cn1	1565548419	CPKBODBDKQWFNX-UHFFFAOYSA-N	327.388	0.931	30	40	ECEB	
C#CCNC(=O)CNC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1	50666204	BPFZSAREKFICPL-AWEZNQCLSA-N	329.356	0.283	30	40	ECEB	
CN1C(=O)C(=NNc2ccc(C(=O)O)c(Cl)c2)C(=O)N(C)C1=O	38290764	YCIVFDXSENGAQS-UHFFFAOYSA-N	338.707	0.857	30	40	ECEB	
N#CC1(CNC(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)CCCC1	593778437	RQZSKSUJMLRPIZ-HNNXBMFYSA-N	348.447	0.367	30	40	ECEB	
CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	100630927	KTHHWKXNOVHRSE-SDADXPQNSA-N	335.424	0.822	30	40	ECEB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)NC(C)(C)C#N	9302570	LGJPWTJVUMVQCW-LLVKDONJSA-N	340.405	0.863	30	40	ECEB	
C=CCN1CCO[C@@H]2CCN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]21	2055746114	MALUPZCTYJMKAW-UONOGXRCSA-N	340.449	0.460	30	40	ECEB	
CS(=O)(=O)OC[C@H]1C2[C@H]3C4C5[C@@H]3C([C@@H]1COS(C)(=O)=O)[C@H]5[C@H]42	101045073	VFBBYWVUHSRQNA-AUHAORJWSA-N	348.442	0.169	30	40	ECEB	
Cc1c(/C=N/n2nnnc2N)c(=O)n2c([nH]c3ccccc32)c1C#N	102594492	OMPOXWXIMFWRCR-CNHKJKLMSA-N	333.315	0.412	30	40	ECEB	
Cn1c(NC[C@H]2CCN(c3ccccc3)C2)c(C#N)c(=O)n(C)c1=O	29624637	DLNMSQUURFEZIJ-CYBMUJFWSA-N	339.399	0.894	30	40	ECEB	
CN(C)CC(=O)N1CCN(C(=O)/C=C/c2cccc(C#N)c2)CC1	71796032	VZWZPOSAZOCRHR-VOTSOKGWSA-N	326.400	0.804	30	40	ECEB	
N#CC1(C(=O)NCCS(=O)(=O)N2CCSCC2)CCCCC1	71884353	APHCZJZNLUVYCB-UHFFFAOYSA-N	345.490	0.955	30	40	ECEB	
O=C(O)CCNC(=O)C[C@@H]1S/C(=N/N=C/c2ccccc2)NC1=O	4536344	KIQOTCMOSVKJRE-DTQASYIRSA-N	348.384	0.589	30	40	ECEB	
CNS(=O)(=O)C1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1	71897464	GMVDKGCHJQIECG-UHFFFAOYSA-N	343.430	0.261	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CO)CC2)cc1Cl	95461832	PGTGWEWEPLOIOU-UHFFFAOYSA-N	343.792	0.037	30	40	ECEB	
COc1cc(C2[C@@]3(C#N)C(=O)NC(=O)[C@]23C#N)cc(OC)c1OC	100215383	GUKCWXGGDQYJEQ-HOTGVXAUSA-N	327.296	0.486	30	40	ECEB	
C[C@@](C#N)(NC(=O)CN1C(=O)c2ccccc2CS1(=O)=O)C1CC1	58290088	GWOHLSVDVJONKZ-INIZCTEOSA-N	347.396	0.781	30	40	ECEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1ccncc1	9476609	CTZSFIAKVKXLJU-CPPWGUNISA-N	338.414	0.532	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](C2CC2)N2CCCC2)CC1	97376282	WDGPWKIIWKVOLE-SFHVURJKSA-N	346.475	0.145	30	40	ECEB	
CCNC(=O)NC(=O)CN1CCN(c2ccc(C#N)cc2F)CC1	58332013	SXIDCMBZMCPQSE-UHFFFAOYSA-N	333.367	0.665	30	40	ECEB	
O=S(=O)(C[C@H](O)C/N=C(/O)c1ncccc1O)c1cccs1	330033373	ZQZCOUFDKAEXRZ-SECBINFHSA-N	342.398	0.988	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	40479831	LCCCAPNBTXXRKC-STQMWFEESA-N	336.413	0.848	30	40	ECEB	
N#Cc1c(F)cccc1NCCNC(=O)N[C@@H]1CCS(=O)(=O)C1	42868681	ASIBRERAEAMDRP-SNVBAGLBSA-N	340.380	0.596	30	40	ECEB	
C=CCNC(=O)Cn1cc(S(=O)(=O)N(CC)CC)ccc1=O	8271305	NJKSWESXUZGULZ-UHFFFAOYSA-N	327.406	0.181	30	40	ECEB	
C=CC/N=C(\NCCNC(=O)c1cccc(OC)c1)NCCOC	72271810	BTLWEAWCFHLLRZ-UHFFFAOYSA-N	334.420	0.793	30	40	ECEB	
O=C1CN(CC#CCN2CC(=O)N(CC3CC3)C2)CN1CC1CC1	330032268	KNASPSYSCATSEN-UHFFFAOYSA-N	330.432	0.013	30	40	ECEB	
CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)CCCC#N)[C@H](O)C1	585114859	CSWPSLYSKOHGIX-WDEREUQCSA-N	333.410	0.190	30	40	ECEB	
Cn1c(Nc2cnn(Cc3ccccc3)c2)c(C#N)c(=O)n(C)c1=O	44977038	ZRVWOFCEJQDKPO-UHFFFAOYSA-N	336.355	0.944	30	40	ECEB	
CN(C)C(=O)CN1CCN(C(=O)CNc2ccc(C#N)cc2)CC1	73626871	SYPCCBQAXDEFPG-UHFFFAOYSA-N	329.404	0.203	30	40	ECEB	
CN1CCN(CC(=O)Nc2sc3c(c2C#N)CCN(C)C3)CC1	408582356	NCHWHSFZHYCRSU-UHFFFAOYSA-N	333.461	0.794	30	40	ECEB	
COC(=O)CS(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C#N	3670015	NQBRTYDPSURSGA-UHFFFAOYSA-N	329.246	0.321	30	40	ECEB	
Cn1c(=O)c2nc(N/N=C\c3ccccc3C(=O)O)[nH]c2n(C)c1=O	8615917	QUINCHGWKRBZHS-APSNUPSMSA-N	342.315	0.105	30	40	ECEB	
C#CCN1CCN(C[C@](C)(O)c2ccc(S(C)(=O)=O)cc2)CC1	95992681	BCXJAJJGRMZGGF-KRWDZBQOSA-N	336.457	0.548	30	40	ECEB	
CC(=O)NCC(=O)N1CC[C@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1	96238855	ZOXGKNJZIVIODT-SFHVURJKSA-N	340.383	0.650	30	40	ECEB	
C#CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccc(OC)cc1	96113010	OSPKLQQDUNFCNH-JKSUJKDBSA-N	329.400	0.696	30	40	ECEB	biogenic,in-vitro
C=CCN(CC=C)C(=O)CN1NS(=O)(=O)c2ccccc2C1=O	9691868	BHQDWTZMGLWBET-UHFFFAOYSA-N	335.385	0.536	30	40	ECEB	
C[C@@H]1CN(C(=O)CN2CCCN(c3ncccc3C#N)CC2)CCO1	71824874	FRLCEXCVMCCUPD-OAHLLOKOSA-N	343.431	0.713	30	40	ECEB	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@H]2[C@@H]3N2C)C1=O	29485625	FSJQMPDKDHPEJH-QHTVANGCSA-N	331.328	0.752	30	40	ECEB	in-vitro
Cc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	31638480	PKANYMRYFPNEHA-MFOYZWKCSA-N	326.360	0.725	30	40	ECEB	
N#Cc1cccc(C(=O)Nc2ccc(-n3nnc(C(N)=O)n3)cc2)c1	70999425	ZZNOULIYZCLFRD-UHFFFAOYSA-N	333.311	0.885	30	40	ECEB	
C=C1C[C@@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](O)C[C@]57[C@H]2[C@H](O)[C@@H]1[C@@H](O)[C@@H]3[C@H]7N4C6	103919475	PIWJSAMCEMZIDO-RZCNSVQPSA-N	329.440	0.764	30	40	ECEB	
N#Cc1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCN(CCO)CC1	256046331	FHTAWDTYIMJGKS-UHFFFAOYSA-N	343.347	0.161	30	40	ECEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc[n+]([O-])cc1	5962250	GKOKKIPWZSDPCJ-UHFFFAOYSA-N	342.267	0.895	30	40	ECEB	
CCn1ncnc1C/N=C(/O)N1CCN(C(=O)[C@@H]2CCCO2)CC1	330030433	RPPMSPUWHHQTRH-LBPRGKRZSA-N	336.396	0.035	30	40	ECEB	
CS(=O)(=O)N[C@@H]1CN(Cc2cccc(C#N)c2)[C@@H]2CCCO[C@H]12	96185873	LNQFMHPTKSSZKX-BZUAXINKSA-N	335.429	0.839	30	40	ECEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCNc1ncccn1	47992613	FAENMJJAOXTLIN-UHFFFAOYSA-N	340.387	0.814	30	40	ECEB	
C=CCN1CNC(=NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1	19322496	PMMSWOWUCUHILD-UHFFFAOYSA-N	337.405	0.286	30	40	ECEB	
C=CCN/C(=N/CCc1ccccn1)NCCC(=O)NCCOC	71804100	CRQXWKFDADKAMG-UHFFFAOYSA-N	333.436	0.498	30	40	ECEB	
COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1	19289328	JBTJTLNEFVICRK-UHFFFAOYSA-N	337.339	0.762	30	40	ECEB	
CC(=O)O/C=C\C=C/C=N\c1nc2c(c(=O)n(C)c(=O)n2C)n1C	17105754	JXQDVNCQCOVYBG-FWSRJEBQSA-N	331.332	0.306	30	40	ECEB	
CC1(C)CC(=O)C(=NNc2cc(C(N)=O)cc(C(N)=O)c2)C(=O)C1	370022	SYAMTDPXNDPQGT-UHFFFAOYSA-N	330.344	0.611	30	40	ECEB	
CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)N[C@H](C#N)CO	597741255	NHPWXQTXDOWXLL-DOMZBBRYSA-N	332.335	0.355	30	40	ECEB	
CC(=O)N1CCN(C(=O)[C@H](C)OC(=O)c2cccc(C#N)c2)CC1	23630081	FDMWSOBKCIWWRC-LBPRGKRZSA-N	329.356	0.794	30	40	ECEB	
COc1nn(C)cc1C(=O)N(C)C1CN(c2nccnc2C#N)C1	1775972183	LLSQZHQEZYAYCK-UHFFFAOYSA-N	327.348	0.051	30	40	ECEB	
CC(=O)N1CCN(C(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)CC1	22658257	GKXVOVWEXGYKFC-LBPRGKRZSA-N	329.356	0.794	30	40	ECEB	
CCOC(=O)c1c(C)oc2nc(Cn3cnc(C#N)n3)nc(N)c12	14143941	KDXRULSPAREJHX-UHFFFAOYSA-N	327.304	0.802	30	40	ECEB	
N#Cc1csc(C(=O)N[C@@H]2CC(=O)N(CCN3CCOCC3)C2)c1	84299650	GAGNUYHFWJWJGU-CYBMUJFWSA-N	348.428	0.283	30	40	ECEB	
COc1ccccc1OCC#CCNC(=O)c1ccc(=O)n(C)n1	85558670	HJCDWAQGRDEQQC-UHFFFAOYSA-N	327.340	0.601	30	40	ECEB	
Cn1c(N(Cc2ccco2)C[C@H]2CCCO2)c(C#N)c(=O)n(C)c1=O	95421587	ZPTKUDFVGLTPOK-CYBMUJFWSA-N	344.371	0.734	30	40	ECEB	
C[C@@H]1CCCC[C@H]1NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	31456547	ROTBGDXVQJVZPB-BXUZGUMPSA-N	330.388	0.911	30	40	ECEB	
CCS[C@H]1CCCCN(C(=O)Cn2cc(C#N)c(O)nc2=O)C1	585131653	BYVVMVYYWIBJQB-LBPRGKRZSA-N	336.417	0.955	30	40	ECEB	
CNC(=O)CN(C)c1cc(C#N)ccc1S(=O)(=O)N[C@H](C)CC#N	1615046418	CIVMWAFBTJXJRH-LLVKDONJSA-N	349.416	0.321	30	40	ECEB	
CCOC(=O)N1CCN(C(=S)N/N=C(/C)c2cnccn2)CC1	5830063	JUQXQTYBXNVOSO-BOPFTXTBSA-N	336.421	0.849	30	40	ECEB	
CCS(=O)(=O)N1CCc2cc(C(=O)Cn3cnc(C#N)n3)ccc21	14122331	KGPIVGXSELZSTD-UHFFFAOYSA-N	345.384	0.745	30	40	ECEB	
Cn1c(NC[C@H]2COc3ccccc3C2)c(C#N)c(=O)n(C)c1=O	48261265	YJNLTUCKEFFBNS-NSHDSACASA-N	326.356	0.619	30	40	ECEB	
CS(=O)(=O)N[C@@H]1CCCN(c2ncnc3c2cnn3CCC#N)C1	65520581	PWUHUCGXXQTMJN-LLVKDONJSA-N	349.420	0.258	30	40	ECEB	
N#CCCNC(=O)CN1CCCN(Cc2noc(C3CC3)n2)CC1	75131332	ZHBHZHMQVCKCPJ-UHFFFAOYSA-N	332.408	0.485	30	40	ECEB	
Cc1nn(CCC(=O)N[C@@H](C#N)C(N)=O)c(C)c1Br	36614398	KUNATPWNDFVKBT-QMMMGPOBSA-N	328.170	0.146	30	40	ECEB	
Cc1cc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)ccc1N(C)C	69974811	NUELLDOZMPSPCX-UHFFFAOYSA-N	327.388	0.942	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(N)=O)cc1F	589908939	JKELHMRYNDFPKR-JKOKRWQUSA-N	337.376	0.972	30	40	ECEB	
N#Cc1nc(N)n(CC(=O)NC[C@H]2CCN(c3ccccc3)C2)c1C#N	95990804	DOXGRGDRRFLKBO-CYBMUJFWSA-N	349.398	0.851	30	40	ECEB	
N#Cc1cccnc1NCCNC(=O)[C@H]1CC(=O)N(CC2CC2)C1	53219070	MHKCJSVWFKOMRO-AWEZNQCLSA-N	327.388	0.740	30	40	ECEB	
CO/N=C(/C(=O)NC1(CO)CCSCC1)c1csc(=N)[nH]1	585121430	PCXFBFVHLMOQAY-CXUHLZMHSA-N	330.435	0.280	30	40	ECEB	
N/C(=N/C[C@H]1CCCO1)NCCN1CCN(Cc2ccccc2)CC1	58159541	RKQUJIZNFNFLHB-GOSISDBHSA-N	345.491	0.888	30	40	ECEB	
CC(C)C[C@H](C#N)NC(=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1	69898653	CDPSWBRPKUWIOP-HUUCEWRRSA-N	336.436	0.222	30	40	ECEB	
N#C[C@H](C(=O)Nc1ccccn1)C(=O)[C@@H]1CC(=O)N(CC2CC2)C1	102765829	ZVQCKCABKWCKNK-OLZOCXBDSA-N	326.356	0.987	30	40	ECEB	
C=CCNC(=O)NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12	3452599	SHMIMCNIOBOSQD-UHFFFAOYSA-N	344.327	0.021	30	40	ECEB	
CCS(=O)(=O)N1Cc2ccnn2C[C@H](Oc2ccc(C#N)cn2)C1	306136424	PSZUEDCQNSWTIP-CQSZACIVSA-N	347.400	0.763	30	40	ECEB	
CC(C)[C@H](C#N)NC(=O)[C@@H]1CN(c2nccn3cnnc23)C[C@@H]1C	107523833	SNKLSNXMASHVOY-XQQFMLRXSA-N	327.392	0.861	30	40	ECEB	
N#Cc1ncn(CC(=O)Nc2ccccc2S(=O)(=O)C(F)F)n1	14144439	VSURLQWGQJDMRZ-UHFFFAOYSA-N	341.299	0.785	30	40	ECEB	
CCCn1c(N)c(C(=O)COc2ccc(C#N)cc2)c(=O)n(C)c1=O	9996170	RBEMCUXLMFCINV-UHFFFAOYSA-N	342.355	0.673	30	40	ECEB	
N#Cc1cccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)c1	6882711	RGXHMGDOCWDSRX-UHFFFAOYSA-N	329.385	0.859	30	40	ECEB	
C#CCN(C(=O)CNS(=O)(=O)c1ccccc1F)C1CSC1	585127216	SZOKCEUOURSJFS-UHFFFAOYSA-N	342.417	0.681	30	40	ECEB	
Cc1ccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)cc1C	256045869	BKKGHMIMXRBTBY-UHFFFAOYSA-N	326.404	0.870	30	40	ECEB	
C[C@H](C(=O)Nc1ccccc1C#N)N1CCC[C@](O)(CC(N)=O)C1	591646773	ZTLLQKVAZXKWQR-PXAZEXFGSA-N	330.388	0.588	30	40	ECEB	
N#C[C@@H]1CC[C@H](NC(=O)N2CCC[C@H](CNC(=O)[C@H]3CCCN3)C2)C1	1616030148	NTSZXGIHOSOPGP-LVQVYYBASA-N	347.463	0.968	30	40	ECEB	
C/C(C[C@@H]1C[C@H](COCCOC(C)C)OC1=O)=N\NC(N)=S	4794930	TXOIYQKACBWDQF-DYBVGFEPSA-N	331.438	0.959	30	40	ECEB	
C=CCNC(=O)CN1CCN(C(=O)[C@@H](C(C)C)N(CC)CC)CC1	69739506	VCLIYAGZVSQARA-QGZVFWFLSA-N	338.496	0.799	30	40	ECEB	
CN(C)C[C@@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1	585092211	JOOYJIVRFGUFJE-OAHLLOKOSA-N	333.392	0.511	30	40	ECEB	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2C[C@@H](F)C[C@H]2CO)CC1	330587603	XGAZGGBLYJHLFJ-SOUVJXGZSA-N	326.416	0.083	30	40	ECEB	
Cn1cnc2ncnc(N3CCCN(c4ccc(C#N)nn4)CC3)c21	2087064916	PGXRQKYZYMTXGI-UHFFFAOYSA-N	335.375	0.742	30	40	ECEB	
C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CCO1	24840650	YRJMHYCATQSTHG-LBPRGKRZSA-N	337.401	0.739	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)c2ccc(OC)c(F)c2)c1=O	40485571	XCQJXGVDQSEBRT-UHFFFAOYSA-N	331.303	0.932	30	40	ECEB	
CC1=C(C(=O)N(CCC#N)Cc2ccccn2)Cn2nnnc2N1C	225558631	BPIDVBHQNGTUKK-UHFFFAOYSA-N	338.375	0.734	30	40	ECEB	
CC(=O)N(C(C)=O)c1nnnn1/N=C/c1cc([N+](=O)[O-])ccc1O	16139014	DHDGEXAWDBOSEJ-AWNIVKPZSA-N	333.264	0.069	30	40	ECEB	
C=CCO[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12	96042363	OGIUMVJJLHOJBE-BZPMIXESSA-N	327.406	0.543	30	40	ECEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C)c1ccccc1O	5916563	FCXBGERMQKJLBD-QGMBQPNBSA-N	328.332	0.502	30	40	ECEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)CN(C)c1ncccn1	23173739	DPRYYWXGPNQMNS-MLGOLLRUSA-N	333.392	0.899	30	40	ECEB	
N=C1N[C@@H]2CS[C@H](CCCCC(=O)ON3C(=O)CCC3=O)[C@H]2N1	104239542	RVNCPTOYUFIJGP-KKFJDGPESA-N	340.405	0.134	30	40	ECEB	
C=CCN1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	5575090	VXOBHIRWZAYFQY-ZSNFEOKMSA-N	346.430	0.524	30	40	ECEB	
CO/N=C/C(=O)N(C)CCN(C)CCN1C(=O)c2ccccc2C1=O	585108348	UFIGXKSJYJSISF-LDADJPATSA-N	346.387	0.305	30	40	ECEB	
COc1ccc(CCNC(=O)NCC#CCN2CCOCC2)cc1	75164920	RLJNLCJBRKLPAB-UHFFFAOYSA-N	331.416	0.873	30	40	ECEB	
C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N(C)C	8963855	AZTYBWADRLXBRE-MRXNPFEDSA-N	330.432	0.700	30	40	ECEB	
NS(=O)(=O)c1ccc(N/N=C/c2cnn(-c3ccccc3)n2)nc1	40505635	SCCITWXBSBPGEK-CAOOACKPSA-N	343.372	0.756	30	40	ECEB	
Cc1cc(C)cc(-n2nc(C(=O)/C=C/N(C)C)c(=O)n(C)c2=O)c1	1387708	NYMXRBGACSWYHV-VOTSOKGWSA-N	328.372	0.806	30	40	ECEB	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N[C@@H](C)CO)cc1	57861276	OLQSPMCSSLNULM-NSHDSACASA-N	327.406	0.995	30	40	ECEB	
CCn1cc(C#N)c(=O)n(Cc2cc(=O)n3cc(C)ccc3n2)c1=O	10888308	MGJOTZNRJNIPKB-UHFFFAOYSA-N	337.339	0.266	30	40	ECEB	
N#Cc1ccc(CN2CCCN(C[C@@H](O)COCCO)CC2)cc1	107364876	UIOHWPAZJNCKTH-GOSISDBHSA-N	333.432	0.436	30	40	ECEB	
CN(C)c1nc(N/N=C/c2ccccc2O)nc(N2CCOCC2)n1	4402272	CNFLZUWMQXNQPQ-GZTJUZNOSA-N	343.391	0.926	30	40	ECEB	
N#CCCN(Cc1ccco1)C(=O)CN[C@@H]1CCc2ncnn2C1	75603393	XAXBAEZWZMWKGB-CYBMUJFWSA-N	328.376	0.718	30	40	ECEB	
N#Cc1ncn(CC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)n1	14144438	OWWPRCNVMVLCKX-UHFFFAOYSA-N	341.299	0.785	30	40	ECEB	
CC(=O)N1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1	40488811	KBWMRFKCFZFQHZ-UHFFFAOYSA-N	341.415	0.860	30	40	ECEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C(C)=O)nn1	8300154	MUZFXCVWPHRFPL-ZNMIVQPWSA-N	331.420	0.836	30	40	ECEB	biogenic,in-vitro
C=CCNC(=O)CN1CCN(Cc2cc(C)c(C(=O)OC)o2)CC1	25931632	UZHSYTDDYUFNTP-UHFFFAOYSA-N	335.404	0.794	30	40	ECEB	
Cn1c(NCCCc2nc3ccccc3[nH]2)c(C#N)c(=O)n(C)c1=O	9317214	KGUOQHRLBFLUCU-UHFFFAOYSA-N	338.371	0.877	30	40	ECEB	
Cc1nc(CN2CCC[C@H](NCC(=O)NC3(C#N)CCCC3)C2)no1	75602471	UXMICTFGLVTZQU-AWEZNQCLSA-N	346.435	0.885	30	40	ECEB	
COCc1cc(C)n(CC(=O)Nc2nnc(C)s2)c(=O)c1C#N	409412502	PYNIWVSFDDFKNW-UHFFFAOYSA-N	333.373	0.973	30	40	ECEB	
C=CCN1CCNC(=O)[C@@H]1CC(=O)Nc1ccc2c(c1)OCCO2	8570123	ZMMULHWPAWFYOM-ZDUSSCGKSA-N	331.372	0.773	30	40	ECEB	
CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100630925	KTHHWKXNOVHRSE-DARAHFNDSA-N	335.424	0.822	30	40	ECEB	
COC[C@]1(C(=O)O)CCCN1S(=O)(=O)c1ccc(C#N)cc1F	591667276	JGXMVJIMPZKGKM-AWEZNQCLSA-N	342.348	0.952	30	40	ECEB	
CN(CCC#N)S(=O)(=O)N[C@@H](c1cnn(C)c1)C1(CO)CCC1	1616034934	WOSWTPNMANXABM-ZDUSSCGKSA-N	341.437	0.304	30	40	ECEB	
CCO/C=N\n1c(C(=O)NCCCOC)nc2ccccc2c1=O	17140705	MYAFOHQTOSXTDV-WQRHYEAKSA-N	332.360	0.991	30	40	ECEB	
CCN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1cnc(C#N)n1	21914818	BZWCAHJXHHUCTM-GFCCVEGCSA-N	327.344	0.838	30	40	ECEB	
CCCc1ccc(S(=O)(=O)/N=C(\O)CN2C(=O)CNC2=O)cc1	78556466	GSGKMIRCVYLZGU-UHFFFAOYSA-N	339.373	0.836	30	40	ECEB	
N#CC1(C(=O)N2CCn3c(CN4CCCC4=O)nnc3C2)CCCC1	1565552737	VFQNAWWUDGPDPL-UHFFFAOYSA-N	342.403	0.827	30	40	ECEB	
C#CCNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	14246750	TYMBDRIGSXRZIO-UHFFFAOYSA-N	331.397	0.708	30	40	ECEB	
C#CCN1CCN(C(=O)[C@@H](c2cccc(F)c2)N2CCOCC2)CC1	96426503	JINMGSXDLVAPQJ-GOSISDBHSA-N	345.418	0.976	30	40	ECEB	
Cc1nc([C@@H]2CCCN(c3c(C#N)c(=O)n(C)c(=O)n3C)C2)no1	72279217	ICKHYWDYSVRRCW-SNVBAGLBSA-N	330.348	0.031	30	40	ECEB	
N#Cc1ccc(N2CCC(C(=O)N3CC[C@H](C(N)=O)C3)CC2)nc1	53893523	CTOCFRVPEXBPQJ-AWEZNQCLSA-N	327.388	0.503	30	40	ECEB	
N#CCN1CCN(C(=O)Cc2csc(N3CCCC3=O)n2)CC1	75144479	VXOVJMSPTMGIFF-UHFFFAOYSA-N	333.417	0.480	30	40	ECEB	
C#CCN(C)S(=O)(=O)c1cnc(NCCO)c(C(F)(F)F)c1	1615046389	SWZYACQCYFBGKR-UHFFFAOYSA-N	337.323	0.758	30	40	ECEB	
C[C@@](C#N)(NC(=O)CN1CCO[C@H](CNc2cccnn2)C1)C1CC1	78893502	NNMSTGPDXIAQLB-PBHICJAKSA-N	344.419	0.398	30	40	ECEB	
Cn1c(=O)cc(N2CCC[C@H](N)C2)n(Cc2ccccc2C#N)c1=O	38317698	ZSBOMTDTBDDKMP-HNNXBMFYSA-N	339.399	0.394	30	40	ECEB	in-vitro
Cn1c(Nc2ccc3c(ccn3CCO)c2)c(C#N)c(=O)n(C)c1=O	69620417	VDVXWNNMUNTPRK-UHFFFAOYSA-N	339.355	0.646	30	40	ECEB	
CS(=O)(=O)NCc1cn2c(n1)CN(Cc1cccc(C#N)c1)CC2	96197401	CBEYBNVDVXXATI-UHFFFAOYSA-N	345.428	0.820	30	40	ECEB	
C=CCNC(=O)CN1[C@H]2CC[C@H]1c1cnc(N3CCOCC3)nc1C2	253374788	NNDWDVUFPREGRS-BBRMVZONSA-N	343.431	0.677	30	40	ECEB	
Cc1nnc2ccc(N3C[C@H]4CN(c5nccc(C#N)n5)C[C@H]4C3)nn12	1888879320	PQVUVSQKUQXVFV-BETUJISGSA-N	347.386	0.667	30	40	ECEB	
C#CCCN1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1	58197953	RXEUQGUFPXGANL-UHFFFAOYSA-N	341.411	0.970	30	40	ECEB	
C=C(C)Cn1c(SCCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C	4815642	ZDVFWFGAWUGVLQ-UHFFFAOYSA-N	338.389	0.577	30	40	ECEB	
CC(=O)N1CCN(C(=O)CCNc2ccc([N+](=O)[O-])cc2C#N)CC1	69844451	FHYMHOIYPZXXKZ-UHFFFAOYSA-N	345.359	0.959	30	40	ECEB	
N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc(=O)[nH]c2)C1	225478968	YDZMLTJJVOEAML-LBPRGKRZSA-N	325.328	0.720	30	40	ECEB	
N#Cc1cccnc1N1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1	55742607	IYNZJHXIOUOKCQ-CQSZACIVSA-N	348.428	0.427	30	40	ECEB	
N#C[C@H](C(=O)Nc1ccccn1)C(=O)[C@H]1CC(=O)N(CC2CC2)C1	102765834	ZVQCKCABKWCKNK-STQMWFEESA-N	326.356	0.987	30	40	ECEB	
CCn1cc(C#N)c(=O)n(C[C@@H](O)COc2c(C)cccc2C)c1=O	28919870	RNBANEUXLVEXPW-OAHLLOKOSA-N	343.383	0.958	30	40	ECEB	
C=CCNC(=O)NC(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	9548731	JJGPGSAEWMTOQY-UHFFFAOYSA-N	346.347	0.369	30	40	ECEB	
C/N=C(/NCc1ncccc1C)N1CCN(CC(=O)NC2CC2)CC1	85790116	UZBSJAXKUAAKCE-UHFFFAOYSA-N	344.463	0.362	30	40	ECEB	
COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@@H]1OS(C)(=O)=O	396135821	GNKNQUQHFOHZES-JTQLQIEISA-N	339.410	0.961	30	40	ECEB	
C=CCNC(=O)CN1CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1	69519474	PYFGWPDHBCJRDV-UHFFFAOYSA-N	334.376	0.720	30	40	ECEB	
N#Cc1ccc(OC[C@H](O)CN2CCO[C@H](Cn3cncn3)C2)cc1	69809273	KULUTYXXNHMINH-WBVHZDCISA-N	343.387	0.290	30	40	ECEB	
Cc1nc([C@H]2CCCN(c3c(C#N)c(=O)n(C)c(=O)n3C)C2)no1	72279218	ICKHYWDYSVRRCW-JTQLQIEISA-N	330.348	0.031	30	40	ECEB	
COC(=O)/C(C)=N/Nc1ncccc1S(=O)(=O)N1CCOCC1	96511498	LNEQGGSQANOYCW-XNTDXEJSSA-N	342.377	0.063	30	40	ECEB	
C=CCN1CCO[C@H]2CN(C(=O)c3ncc(OC)cn3)CC[C@@H]2C1	1565549857	HCFZMIWGUQBBMR-HIFRSBDPSA-N	332.404	0.834	30	40	ECEB	
C=CCNC(=O)CN1C(=O)c2cc(OC)c(OC)cc2S1(=O)=O	58292991	IEZUJCYGDWTOJC-UHFFFAOYSA-N	340.357	0.151	30	40	ECEB	
N#Cc1ccnc(N2CCN(C[C@H](O)COC[C@H]3CCCO3)CC2)c1	44949633	KOUGYEJOTYPSAB-DLBZAZTESA-N	346.431	0.632	30	40	ECEB	
Cc1ccc(N(CCC#N)C(=O)COC(=O)Cn2cnnn2)cc1	2619478	UUXGGZBOZAUQLM-UHFFFAOYSA-N	328.332	0.472	30	40	ECEB	
C=CCN1/C(=N/C(=O)[C@@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@H]21	5206186	TWCWBTLUPYOWKA-BGIBCWQCSA-N	330.431	0.448	30	40	ECEB	
Cc1ccc(N(CCC#N)C(=O)Cn2ccc(=O)n(C)c2=O)cc1	69519913	ODDSEJQHDDIECC-UHFFFAOYSA-N	326.356	0.802	30	40	ECEB	
C=CCN1C[C@H](C(=O)O)CN2CCN(Cc3cnn(C)c3)C[C@H]2C1	306131479	KFSWPMUZUDMSBP-JKSUJKDBSA-N	333.436	0.109	30	40	ECEB	
N#Cc1nc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)ccc1Cl	75094672	UCJQSXADNCAKKF-NSHDSACASA-N	340.836	0.916	30	40	ECEB	
CCCC/N=C(\NCCOC)NCCC(=O)N1CCN(C)CC1	75583038	TVBJLGYIQAHBLG-UHFFFAOYSA-N	327.473	0.132	30	40	ECEB	
COc1ccc(S(=O)(=O)N=C2NCN(C(C)C)CN2)cc1OC	39404045	WFZAGUYLOFJTAV-UHFFFAOYSA-N	342.421	0.567	30	40	ECEB	
C#CCCN1CCN(C(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)CC1	77613504	MXBILIVXYANRLF-FUHWJXTLSA-N	340.427	0.769	30	40	ECEB	
C[C@@H](CC#N)NS(=O)(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCO1	583651256	JOGOADDVNDFCSI-RYUDHWBXSA-N	347.437	0.844	30	40	ECEB	
CN1/C(=N/C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	13653610	JHSVQHYZRDAYIE-JLYMINNFSA-N	340.426	0.792	30	40	ECEB	
N#Cc1cccc(NC(=O)CN2C(=O)NC3(CCOCC3)C2=O)c1	57947229	YNWDXBWSFCEGFV-UHFFFAOYSA-N	328.328	0.598	30	40	ECEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@@H](C)NC(=O)c1ccco1	7979020	MTLOKSWHDCWBPJ-BDJLRTHQSA-N	335.360	0.996	30	40	ECEB	
CC(C)(C)[C@H](O)CN1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1	69626835	QZPNBLNFIZBRLP-CRAIPNDOSA-N	336.480	0.819	30	40	ECEB	
CC(=O)NC(=S)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35477414	YIAANSPHTWEVDA-UHFFFAOYSA-N	340.430	0.990	30	40	ECEB	
N#CC1(NC(=O)CN[C@H]2CCCN(c3cccnn3)C2)CCCC1	69738749	GHPZXECPHOKPTJ-AWEZNQCLSA-N	328.420	0.988	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(C(=O)c3cccn(C)c3=O)CC[C@H]2C1	1565549350	PWUDKUMJRCBDRY-GOEBONIOSA-N	331.416	0.734	30	40	ECEB	
C#CCNC(=O)CN1CCc2ccc(S(=O)(=O)N3CCCC3)cc21	78876583	ABSIVXFKPFDFJL-UHFFFAOYSA-N	347.440	0.583	30	40	ECEB	
C=CCOc1ccccc1/C=c1/sc2nc(=O)c(C)nn2c1=O	7991388	MRBZZHQPHWESIY-UKTHLTGXSA-N	327.365	0.932	30	40	ECEB	
C#CCOc1cccc(NC(=O)C(=O)NCCN2CCN(C)CC2)c1	71913650	SZVJFVULZZYHDH-UHFFFAOYSA-N	344.415	0.001	30	40	ECEB	
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccccc2O)cc1	20494740	JIDYWXXBJTUGCB-UHFFFAOYSA-N	334.357	0.607	30	40	ECEB	
CCCn1c(N)c(C(=O)CNc2cccc(C#N)c2)c(=O)n(C)c1=O	30289996	UQWZVOAHOVYPMC-UHFFFAOYSA-N	341.371	0.706	30	40	ECEB	
Cc1nn2c(=O)cc(Cn3nc(C)c(C)c(C#N)c3=O)nc2s1	58194634	NHWAQXXYGXEMSD-UHFFFAOYSA-N	328.357	0.553	30	40	ECEB	
Cc1cc(S(N)(=O)=O)cc(NC(=O)Cn2cnc(C#N)n2)c1C	14143992	TWJCDPHUELHBEO-UHFFFAOYSA-N	334.361	0.053	30	40	ECEB	
COc1nn(C)cc1C(=O)N1CC[C@@H](Oc2nccnc2C#N)C1	225800342	MXROUTUGMMVIBO-SNVBAGLBSA-N	328.332	0.384	30	40	ECEB	
CC#CCNC(=O)c1ccc(S(=O)(=O)N2CCC(O)CC2)cc1	585129460	KIGOCUWNEFQBJR-UHFFFAOYSA-N	336.413	0.585	30	40	ECEB	
CCN1C[C@@H](C(=O)N2CCCN(c3ncccc3C#N)CC2)CC1=O	56998862	CAYXEHCZVNKIOO-HNNXBMFYSA-N	341.415	0.860	30	40	ECEB	
O=C(C#Cc1ccccc1)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1	81650416	YFUQEJKZPOGHJZ-IAGOWNOFSA-N	346.452	0.806	30	40	ECEB	
Cc1csc([C@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCO2)n1	65475104	NJTHLGDCIUNGGU-LLVKDONJSA-N	347.400	0.299	30	40	ECEB	
N#Cc1ccnc(N2CCO[C@H](C(=O)N3CCC(F)(F)CC3)C2)n1	2086928086	VQSIYEARNVQCMA-LBPRGKRZSA-N	337.330	0.811	30	40	ECEB	
CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3cccc(C#N)c3)C[C@@H]21	108528637	WYOGAEGNPFOFFH-GJZGRUSLSA-N	349.412	0.433	30	40	ECEB	
C=CCNC(=O)[C@H]1C[C@H](c2cn(CC)nc2C)NS(=O)(=O)N1C	12130730	CJOXSMVRXWYLKX-CHWSQXEVSA-N	341.437	0.093	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)[C@H]3CC(=O)N(C4CC4)C3)CC2)c1	29640302	FAFXRCHMKWAROY-AWEZNQCLSA-N	339.399	0.613	30	40	ECEB	
C=CCN1C(=O)c2ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2C1=O	12915926	DIKUMKJJSJKIMK-PELKAZGASA-N	332.312	0.032	30	40	ECEB	
O=C([C@@H]1CC[C@@H]2O[C@@H]2C1)N1CCN(C(=O)[C@@H]2CC[C@@H]3O[C@@H]3C2)C1=O	13382313	NLRDETPBHSWRMD-UYYXNEDZSA-N	334.372	0.912	30	40	ECEB	
CC(=O)OCC[C@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O	5562722	HJVHVJFARFFSPB-LLVKDONJSA-N	346.368	0.884	30	40	ECEB	
C=CCN(CC=C)C(=O)CN1CCCC[C@@H]1C(=O)N1CCOCC1	66893456	DAXCJTKQDLOJIS-MRXNPFEDSA-N	335.448	0.900	30	40	ECEB	
CC(C)Cn1cc(N=C(O)N(CCO)[C@@H]2CCS(=O)(=O)C2)cn1	330885271	QMRJUEUEDWDPMD-CYBMUJFWSA-N	344.437	0.566	30	40	ECEB	
N#Cc1cc(F)ccc1CN1CCC[C@H](CNS(N)(=O)=O)C1	69743204	GMAUMFDZABUPTA-LLVKDONJSA-N	326.397	0.702	30	40	ECEB	
COC(=O)c1ccc([C@H]2[C@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)cc1	103010399	YYAPFCSCMMHXDG-WQVCFCJDSA-N	340.339	0.908	30	40	ECEB	
Cn1c(NC[C@H]2CCc3ccccc3N2)c(C#N)c(=O)n(C)c1=O	65562917	NLQWICKGWMSEIK-GFCCVEGCSA-N	325.372	0.794	30	40	ECEB	
Cn1c(Nc2ccc3c(c2)OCCCO3)c(C#N)c(=O)n(C)c1=O	14215817	GXXCAAWABVAAGG-UHFFFAOYSA-N	328.328	0.861	30	40	ECEB	
CN1CC[C@@H](C(=O)N2CCCN(c3ncccc3C#N)CC2)CC1=O	55742058	GWDGFGINEHPWPA-CQSZACIVSA-N	341.415	0.860	30	40	ECEB	
CN1CCN(C[C@H](O)CN(C)C(=O)NCC#Cc2ccccc2)CC1	89382670	KSMIZPSSBNARTM-GOSISDBHSA-N	344.459	0.288	30	40	ECEB	
CS(=O)(=O)NCCCN1CC[C@@H](CNc2ncccc2C#N)C1	65531055	WIFXPCIYPYNFHT-ZDUSSCGKSA-N	337.449	0.626	30	40	ECEB	
CC(C)NC(=O)[C@H]1CN(C(=O)C2(C#N)CCCC2)Cc2ncnn2C1	1615602779	JYUFMEXFPIDRPR-ZDUSSCGKSA-N	344.419	0.845	30	40	ECEB	
CCN1CCc2c(C#N)c(NCCN)nc(N3CCOCC3)c2C1	13763676	LZWKPSCUJIBFRA-UHFFFAOYSA-N	330.436	0.538	30	40	ECEB	
C#CCN(CC(=O)Nc1cccc(OC)c1)[C@H]1CCS(=O)(=O)C1	65606417	VCHIYZPGPQBYRJ-AWEZNQCLSA-N	336.413	0.756	30	40	ECEB	
CCOC[C@@H](O)CN1CCN(C(=O)c2cccc(CC#N)c2)CC1	71881938	JSFUSNJXNDMGHV-KRWDZBQOSA-N	331.416	0.908	30	40	ECEB	
CN(CCC#N)C(=O)CN1CCN(c2ccc([N+](=O)[O-])nc2)CC1	26488663	ODIOWFBAWZYOMR-UHFFFAOYSA-N	332.364	0.484	30	40	ECEB	
Cn1c(=O)c(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)nc2ccccc21	97201619	VTSATTIGHDBDKS-UHFFFAOYSA-N	349.350	0.512	30	40	ECEB	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC[C@@H]2C[C@H](C)O)CC1	110705711	MBZVZEQGMPFCBX-GVDBMIGSSA-N	336.480	0.914	30	40	ECEB	
CCn1cc(C#N)c(=O)n(Cc2csc(-c3ncccn3)n2)c1=O	48340247	JFWZBVAGADINCQ-UHFFFAOYSA-N	340.368	0.863	30	40	ECEB	
O=C([C@@H]1CC[C@@H]2O[C@@H]2C1)N1CCN(C(=O)[C@@H]2CC[C@H]3O[C@@H]3C2)C1=O	100576994	NLRDETPBHSWRMD-YOVYLDAJSA-N	334.372	0.912	30	40	ECEB	
CCn1cc(C#N)c(=O)n(Cc2nc(Cc3ccccc3)no2)c1=O	31654938	WSDUMWQYWSAHGR-UHFFFAOYSA-N	337.339	0.924	30	40	ECEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCCC(=O)OC)cc1	8394492	GLBFAYJMJBFZEU-UHFFFAOYSA-N	326.374	0.444	30	40	ECEB	
N#Cc1c2n(c(=O)n(C[C@H](O)COCc3ccccc3)c1=O)CCC2	25236852	LNQHABZMIAUZMR-AWEZNQCLSA-N	341.367	0.406	30	40	ECEB	
N#Cc1cccc(OCC(=O)N2CCC(N3CCNC3=O)CC2)c1	55786876	NYXZLZVJIDTPPH-UHFFFAOYSA-N	328.372	0.953	30	40	ECEB	
CC(=O)O/C=C/C=C/C=N\c1nc2c(c(=O)n(C)c(=O)n2C)n1C	104197217	JXQDVNCQCOVYBG-XQCXGSQSSA-N	331.332	0.306	30	40	ECEB	
Cc1cc(C(=O)NC2CCN(CC(=O)N(C)CCC#N)CC2)on1	58143040	UUFGDPKIOOAMBW-UHFFFAOYSA-N	333.392	0.549	30	40	ECEB	
CCc1ccsc1C(=O)[C@H](C#N)C(=O)N1CCS(=O)(=O)CC1	102758122	RMRPLYQOTPGPEP-NSHDSACASA-N	340.426	0.890	30	40	ECEB	
N#Cc1ccnc(N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)c1	44949602	LZNMVNMVNFNSCM-OAHLLOKOSA-N	329.404	0.370	30	40	ECEB	
CN(CC(=O)N1CCC(N2CCNC2=O)CC1)c1ccc(C#N)cn1	71827071	NTFFDSSTKJCSAS-UHFFFAOYSA-N	342.403	0.406	30	40	ECEB	
CN(C)C(=NCc1cccnc1N1CCC[C@@H](C(N)=O)C1)N(C)C	97212337	CYPTYNNMHBCRIC-CQSZACIVSA-N	332.452	0.763	30	40	ECEB	
Cn1nc(C(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)ccc1=O	90607613	MRKQSRSRFYETRB-UHFFFAOYSA-N	339.355	0.731	30	40	ECEB	
COC[C@@H](C)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O	69348836	XDDWQRWZWWUBFE-DIFFPNOSSA-N	344.371	0.476	30	40	ECEB	
CNC(=O)[C@@H](C#N)C(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)C1	100700561	YPUJCYROSSYHKV-JSGCOSHPSA-N	329.356	0.499	30	40	ECEB	
Cc1cc(C)c(C#N)c(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1	2086884688	JKBGAVBRBXWYLL-OAHLLOKOSA-N	330.388	0.634	30	40	ECEB	
COCCN1CCC[C@@H](NC(=O)C(=O)Nc2ccc(C#N)cc2)C1	78602794	DEUUSDQRMQVQGD-OAHLLOKOSA-N	330.388	0.724	30	40	ECEB	
N#Cc1ccc(N2CCC(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)nc1	40480241	JQFVCRVLVKPUTA-AWEZNQCLSA-N	348.428	0.473	30	40	ECEB	
CC1CCC(C#N)(N(C)C(=O)[C@@H](C)N2CCN(CCO)CC2)CC1	71794641	NQYPDBPVQWDYNJ-UPTPFMHGSA-N	336.480	0.916	30	40	ECEB	
C=CCO[C@H](C)C(=O)NCCNS(=O)(=O)c1ccc(C)cc1	58045132	XYDMDOJCYHJOCQ-CYBMUJFWSA-N	326.418	0.981	30	40	ECEB	
CC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	4863681	BNUSEXGFSLACQH-UHFFFAOYSA-N	340.361	0.871	30	40	ECEB	
CN1O[C@@H](Cn2cc(C#N)c(=O)n(C)c2=O)C[C@H]1c1ccccc1	8857079	WDQCSKQKXTWPGJ-CABCVRRESA-N	326.356	0.796	30	40	ECEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O	252515195	HUZYOICKNYJZPZ-GZBFAFLISA-N	337.353	0.999	30	40	ECEB	
N#Cc1ncn(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)n1	21914436	IHEATVGSZPJIRN-UHFFFAOYSA-N	333.373	0.219	30	40	ECEB	
CCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	105016469	PZFHZTAICXSFGT-VVLHAWIVSA-N	336.493	0.249	30	40	ECEB	
CN1C(=O)N[C@](C)([C@H]2CCCN(CCn3cc(C#N)cn3)C2)C1=O	76059081	DQMQKTSNVQRIKU-XJKSGUPXSA-N	330.392	0.407	30	40	ECEB	
C=CCn1c(C)nn(CN2CCN(S(C)(=O)=O)CC2)c1=S	22023728	NLWMWETUGJVZCN-UHFFFAOYSA-N	331.467	0.443	30	40	ECEB	
COc1ccc(Cn2cncc2/C=N/NC(=S)NN)cc1[N+](=O)[O-]	575443946	BEONGKBAVFLUND-OMCISZLKSA-N	349.376	0.520	30	40	ECEB	
C=CCn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2C)n(C)c1=O	12518018	MUZBYQSDERNJON-UHFFFAOYSA-N	328.376	0.731	30	40	ECEB	
Cc1nc(CN2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)no1	71907825	PYQABHMNKHJCGX-INIZCTEOSA-N	332.408	0.304	30	40	ECEB	
CCOC(=O)/C(C#N)=N/Nc1ccc(S(=O)(=O)NC(C)=O)cc1	1578138	LLGNKONMYLQGCG-FOWTUZBSSA-N	338.345	0.366	30	40	ECEB	
Cc1c(/C=N/Nc2nnn[nH]2)c(=O)n2c([nH]c3ccccc32)c1C#N	102594489	MNLYKKOAOCJWBO-REZTVBANSA-N	333.315	0.920	30	40	ECEB	
CC(=O)NCC(=O)N1CC[C@@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1	96238856	ZOXGKNJZIVIODT-GOSISDBHSA-N	340.383	0.650	30	40	ECEB	
N#CC1(C(=O)N2CCCn3c(CN4CCOCC4)nnc3C2)CC1	96084800	MKMDEJCZHNFYDC-UHFFFAOYSA-N	330.392	0.146	30	40	ECEB	
N#CC1(NC(=O)Cn2nnn(-c3cccs3)c2=O)CCCCC1	10813643	RRKOTGPXAFHEJQ-UHFFFAOYSA-N	332.389	0.833	30	40	ECEB	
COC(=O)[C@H]1C[C@@H](OS(C)(=O)=O)CN(C(=O)OC(C)(C)C)C1	1857794422	BIYOJNIHAFJNLA-VHSXEESVSA-N	337.394	0.761	30	40	ECEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2CCO	5180619	TZYCNKTZIQORAB-CAOOACKPSA-N	346.322	0.001	30	40	ECEB	
COC(=O)c1ccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)n2N)cc1	27525378	YMBIIIHYNYGETO-GIJQJNRQSA-N	344.375	0.882	30	40	ECEB	
C=CCN(CC(F)(F)F)C(=O)CS(=O)(=O)N1CCN(C)CC1	69654502	FHHPEMXVCFGMGJ-UHFFFAOYSA-N	343.371	0.141	30	40	ECEB	
COC(=O)[C@]1([C@@H]2CCCCCCC2=O)NC(=S)NC(=O)[C@H]1C#N	6385070	FZNROJQLSKMTSQ-IQMDTDKHSA-N	337.401	0.582	30	40	ECEB	
CS(=O)(=O)OC[C@H]1[C@@H]2C=C[C@H]([C@H]3C=C[C@@H]32)[C@@H]1COS(C)(=O)=O	101045773	UGHUHIYFXSJKFT-GHEKHTLGSA-N	348.442	0.789	30	40	ECEB	
CC(=O)OCC[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O	4538286	HJVHVJFARFFSPB-NSHDSACASA-N	346.368	0.884	30	40	ECEB	
CNS(=O)(=O)CCCN1CCN([C@@H](C#N)c2ccccc2)CC1	88523708	VCUPMWFAMCGXHQ-INIZCTEOSA-N	336.461	0.808	30	40	ECEB	
CN1CCN(C2CCN(CC(=O)NC3(C#N)CCCC3)CC2)C1=O	75131406	DJCAVVDIVYMHRG-UHFFFAOYSA-N	333.436	0.771	30	40	ECEB	
COC[C@@]1(C(=O)O)CCCN1S(=O)(=O)c1ccc(C#N)cc1F	591667277	JGXMVJIMPZKGKM-CQSZACIVSA-N	342.348	0.952	30	40	ECEB	
C[C@@H](CO)NS(=O)(=O)c1ccc(C#N)cc1N1CCSCC1	1615050950	NYWFKRLTBZWEFH-NSHDSACASA-N	341.458	0.771	30	40	ECEB	
Cc1nn(CC(=O)N2CCO[C@H]3CCCC[C@H]32)c(=O)c(C#N)c1C	53595007	VIYSGSAVPIUESI-CABCVRRESA-N	330.388	0.902	30	40	ECEB	
Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CC#N)n(C)c1=O	4741377	PTOLVFFHNDXJIB-UHFFFAOYSA-N	338.371	0.612	30	40	ECEB	
COc1ccc(OC)c(C2[C@H](C#N)[C@@H](C=O)N[C@H](C=O)[C@@H]2C#N)c1	104147288	LPXRZNANTQCDGW-JPEUKKKJSA-N	327.340	0.805	30	40	ECEB	
C[C@@H](/N=C(/O)CN1CCCCS1(=O)=O)C(=O)N1CCCCC1	330247819	YZUCBPXWAXRZEO-GFCCVEGCSA-N	331.438	0.770	30	40	ECEB	
C=CCNC(=S)N1[C@H](CC(=O)OC)C(=O)N[C@H]2CCCC[C@H]21	16756320	IOJSIBHZBCRAPJ-QJPTWQEYSA-N	325.434	0.722	30	40	ECEB	
C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc[n+]([O-])n1	16957280	YYCPWJDTMANMDX-UKTHLTGXSA-N	337.317	0.326	30	40	ECEB	
CN1CCCCC/C1=N/CCn1cnc2c1c(=O)n(C)c(=O)n2C	12427908	UHFALZIVWOPQHL-ATVHPVEESA-N	332.408	0.338	30	40	ECEB	
O=C(OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2O[C@H]12)c1ccccc1	4901369	WKMZPURUSZTWHP-IGHBBLSQSA-N	330.296	0.058	30	40	ECEB	
O=S1(=O)CCN2C=CC=C(/C(O)=N/c3ccc4nncn4c3)C2=N1	95458298	NRFCFZOAMXOAQM-UHFFFAOYSA-N	344.356	0.815	30	40	ECEB	
CC(=O)Nc1ccc([C@@H]2O[C@@]2(C(N)=O)C(=O)NCc2ccco2)cc1	4728583	IOMBLHGQKRSTGE-YOEHRIQHSA-N	343.339	0.850	30	40	ECEB	
C[C@H](O)CNC(=O)C(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2	6755200	GPBQBRJDKKUVAG-QMMMGPOBSA-N	337.401	0.907	30	40	ECEB	
C#CC[C@H](CCOCC[C@@H](CC#C)S(=O)(=O)O)S(=O)(=O)O	95079753	HLMFCVJGIVKCNZ-VXGBXAGGSA-N	338.403	0.343	30	40	ECEB	
C=C(C)CNC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cn1	390835700	VIAJNDRQQSSBHY-UHFFFAOYSA-N	340.405	0.800	30	40	ECEB	
C=CCNC(=O)C1(NS(=O)(=O)c2cnn(C)c2)CCCCC1	69486027	JRAUPENZWNLYJH-UHFFFAOYSA-N	326.422	0.704	30	40	ECEB	
Cc1ccc(OCCN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)cc1	14158795	UEYPVLZULYGNCT-UHFFFAOYSA-N	328.372	0.779	30	40	ECEB	
COC(=O)/C(=N/Nc1nc(=S)[nH]n1N)[C@H](C#N)c1ccccc1	17197151	PHOAREIAKBDYBV-CHVKRKBBSA-N	331.361	0.903	30	40	ECEB	
C/C(=C\C(=O)c1c(O)c2ccccc2n(C)c1=O)N[C@H](O)[C@@H](C)O	101153902	ORKLWASKKDKZBA-GZKQCKDDSA-N	332.356	0.619	30	40	ECEB	
C=CC[S@](=O)C[C@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	138980110	LWKOLMADZLFMAF-JXMYHYCOSA-N	336.457	0.563	30	40	ECEB	biogenic
CS(=O)(=O)N1CCC(N/C(O)=N/CCc2cscn2)CC1	330425386	DKSRIEVMIICHOM-UHFFFAOYSA-N	332.451	0.613	30	40	ECEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@H](NS(C)(=O)=O)C1	58428751	ABBXTEAKZYLGMA-GXTWGEPZSA-N	330.454	0.054	30	40	ECEB	
C/C(=N\OC[C@H](O)CN1CCOCC1)[C@@H]1COc2ccccc2O1	20791681	DNMMGEQEIHMMDT-YAHCETOVSA-N	336.388	0.912	30	40	ECEB	
N#Cc1cccnc1N1CCCN(C(=O)CN2CSCC2=O)CC1	55740796	HUEHUWXWDAOAIW-UHFFFAOYSA-N	345.428	0.525	30	40	ECEB	
CCn1cc(C#N)c(=O)n(C[C@H](O)COc2ccc(C)cc2C)c1=O	28919845	HKJLWLVVKCWRDR-HNNXBMFYSA-N	343.383	0.958	30	40	ECEB	
CN(CC(=O)N1CCC[C@H](n2cncn2)C1)c1ccc(C#N)cn1	75602577	PNJDHKONIRQDPK-AWEZNQCLSA-N	325.376	0.845	30	40	ECEB	
CC1=NN(C)C(=O)/C1=N\OS(=O)(=O)c1c(C)nn(C)c1Cl	4280796	DXNHBQKGGRCOJN-AUWJEWJLSA-N	333.757	0.291	30	40	ECEB	
N#Cc1ccc(OCC(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cc1	72269223	SBKIFVYZGWNQMN-IRXDYDNUSA-N	329.400	0.995	30	40	ECEB	
COC(=O)c1ncn(CN2CCN(c3ccc(C#N)cc3F)CC2)n1	71792423	XCHRBSCJHGFDOD-UHFFFAOYSA-N	344.350	0.855	30	40	ECEB	
Cc1nnc2n1CCN(CC(=O)N(CCC#N)Cc1ccco1)C2	69528261	BCYJTBLMLKLRRA-UHFFFAOYSA-N	328.376	0.938	30	40	ECEB	
COc1ccc(OC)c(C2[C@@H](C#N)[C@@H](C=O)N[C@@H](C=O)[C@@H]2C#N)c1	16999989	LPXRZNANTQCDGW-NNZQMTATSA-N	327.340	0.805	30	40	ECEB	
CN(C)C(=O)c1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)cc1	42099396	WFCOPUOLVMZUGI-UHFFFAOYSA-N	328.328	0.450	30	40	ECEB	
C#CCN1CCCC[C@@H]1C(=O)N(C)CCN(C)C1CCN(C)CC1	71904006	GZMNEDWTXRSDPS-GOSISDBHSA-N	334.508	0.959	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(C(=O)c3cccc(=O)n3C)CC[C@H]2C1	1565553308	SVHJYJYQYRJNNA-GOEBONIOSA-N	331.416	0.734	30	40	ECEB	
C/N=C(/NCCNS(C)(=O)=O)N(C)Cc1ccc(Cl)s1	97002056	FOWPRKNXALIRJB-UHFFFAOYSA-N	338.886	0.958	30	40	ECEB	
Cn1nnc2cc(C(=O)NS(=O)(=O)c3cccc(C#N)c3)ccc21	69744443	QDOJJGNKCRBZQW-UHFFFAOYSA-N	341.352	0.959	30	40	ECEB	
C=CCNC(=O)CN1CCN(C(=O)[C@H](C(C)C)N(CC)CC)CC1	69739505	VCLIYAGZVSQARA-KRWDZBQOSA-N	338.496	0.799	30	40	ECEB	
N#Cc1c(CCCNC(=O)c2n[nH]c(=O)c3ccccc23)n[nH]c1N	12538515	KNQOEDQUUHHFAB-UHFFFAOYSA-N	337.343	0.463	30	40	ECEB	
C=CCn1c(C)c(C)n2c3c(=O)n(CCOCC)c(=O)n(C)c3nc12	4314384	PNRLLLDEOYEHIY-UHFFFAOYSA-N	345.403	0.989	30	40	ECEB	
N#Cc1ccccc1S(=O)(=O)N1CCN([C@H]2CCOC2=O)CC1	14116259	BRKCEZBPRPJVJN-ZDUSSCGKSA-N	335.385	0.180	30	40	ECEB	
N#CC1(NC(=O)CN[C@@H]2CCCN(c3cccnn3)C2)CCCC1	69738750	GHPZXECPHOKPTJ-CQSZACIVSA-N	328.420	0.988	30	40	ECEB	
CCCCCCCNC(=O)COCC(=O)N1CCC(C(N)=O)CC1	199405744	XLNZOGMPUJMQBY-UHFFFAOYSA-N	341.452	0.814	30	40	ECEB	
COc1nc(CNS(=O)(=O)c2ccc(C#N)cc2)nc(OC)n1	575607888	QQCLKZLPMZKTCW-UHFFFAOYSA-N	335.345	0.239	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2cccc(OC)c2)c1=O	10850187	NFKDNKVOVXKOCK-UHFFFAOYSA-N	328.328	0.549	30	40	ECEB	
CCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	8755448	JXLKQDFJNOXCNT-OTJKEOIZSA-N	333.425	0.307	30	40	ECEB	
CCCCN1C[C@@]2([N+](=O)[O-])C(=O)C[C@H]3O[C@@H](C)C[C@H]2[C@@]3([N+](=O)[O-])C1	101640969	RZTSBUXVIFQTTD-LWOQNUMLSA-N	341.364	0.900	30	40	ECEB	
CN1CCc2c(C#N)c(NCCN3CCOCC3)n3cnnc3c2C1	13727013	UIJHKKZNBPTKHV-UHFFFAOYSA-N	341.419	0.333	30	40	ECEB	
CNC(=O)CCOC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	83881824	LKXZTXVMJJLHMZ-UHFFFAOYSA-N	339.373	0.171	30	40	ECEB	
C#CC[C@@H](NS(=O)(=O)c1cccc(Br)c1)C(N)=O	89261461	QCQUUYGJUAWXCI-SNVBAGLBSA-N	331.191	0.605	30	40	ECEB	
N#CCCN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	19078682	VPGBCQYQGKRSCE-UHFFFAOYSA-N	337.430	0.911	30	40	ECEB	
COc1ccc([C@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)c(OC)c1	100157815	RABNCHVJFDEXSF-CWRNSKLLSA-N	340.339	0.892	30	40	ECEB	
COC(=O)C[C@@H]1N=C(O)N(CCn2c(C)cc(C)c(C#N)c2=O)C1=O	13690385	CEIBKCPPGCHFJI-LBPRGKRZSA-N	346.343	0.025	30	40	ECEB	
C=CCNC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1	70056644	OZSHKFUEUGMESH-UHFFFAOYSA-N	339.421	0.471	30	40	ECEB	
COc1ccc(N=NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1	255965760	BVQRRDSDWHYCHI-NSHDSACASA-N	336.352	0.995	30	40	ECEB	
CNC(=O)NC(=O)[C@@H](C)N1CCN(c2cccc(F)c2C#N)CC1	29856796	QYBANGZWTRRBPI-LLVKDONJSA-N	333.367	0.663	30	40	ECEB	
C=CCn1c(C)nn(CN(C)CC(=O)N2CCOCC2)c1=S	71896879	AXPZIIQPTPTQIV-UHFFFAOYSA-N	325.438	0.657	30	40	ECEB	
CN(C(=O)CN1CCO[C@H](Cn2cncn2)C1)C1(C#N)CCCCC1	70041003	NTVOMHUVHUKXFR-HNNXBMFYSA-N	346.435	0.664	30	40	ECEB	
CCOc1ccc(/N=C2\NC(=O)[C@H](CC(=O)NC(N)=O)S2)cc1	4387554	JVGCJURWVUVSJD-JTQLQIEISA-N	336.373	0.889	30	40	ECEB	
Cc1nn(C)c(C)c1[C@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C	75128691	VMLPJCVVLQFFOQ-CYBMUJFWSA-N	342.403	0.648	30	40	ECEB	
N#Cc1cccnc1N1CCCN(C(=O)CN2CCCC2=O)CC1	55740819	RNNVDVJUDWVYHA-UHFFFAOYSA-N	327.388	0.614	30	40	ECEB	
C=CC[S@@](=O)C[C@H](O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2139223	LWKOLMADZLFMAF-YGZBKVGRSA-N	336.457	0.563	30	40	ECEB	biogenic
C#CCNS(=O)(=O)C[C@H]1CC2(CO1)CN(C(=O)OC(C)(C)C)C2	1616034959	XHRNLHSFYNCRLO-GFCCVEGCSA-N	344.433	0.565	30	40	ECEB	
CC(C)(C)C(=O)N1CCC[C@H](C(=O)[C@H](C#N)C(=O)N2CCOCC2)C1	100827999	VKLGFBMPOMEJGF-KBPBESRZSA-N	349.431	0.839	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)NCCN3CCOCC3)CC2)c1	45546285	QPQMBBBXCQFLMM-UHFFFAOYSA-N	344.419	0.117	30	40	ECEB	
CC(C)N1C[C@@H](C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1=O	46332224	OGDIQIUPESCYGO-HNNXBMFYSA-N	341.415	0.859	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)CCOc2ccccc2)CC1	69897369	BINOKBHANVXVSF-UHFFFAOYSA-N	343.427	0.739	30	40	ECEB	
CN(C)c1ncc(CNS(=O)(=O)Cc2cccc(C#N)c2)n1C	71914938	KBSHVNWEHNMBRK-UHFFFAOYSA-N	333.417	0.977	30	40	ECEB	
O=C(O)C#C[C@H]1CCCN(S(=O)(=O)c2cccc(C(=O)O)c2)C1	1615001932	NLPIIOYVQPWXEL-LLVKDONJSA-N	337.353	0.874	30	40	ECEB	
CCN1CNC(=NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1	19329309	VTESHKCEHFKESS-UHFFFAOYSA-N	325.394	0.119	30	40	ECEB	
CN(CCC#N)S(=O)(=O)N1CCC(c2nnc3n2CCC3)CC1	95953934	BZDPXGMUNFYREM-UHFFFAOYSA-N	338.437	0.494	30	40	ECEB	
Cn1cc([C@@H]2C[C@H]2C(=O)NS(=O)(=O)c2cccc(C#N)c2)cn1	69708552	AOFUQIVGPQRSPL-UONOGXRCSA-N	330.369	0.900	30	40	ECEB	
Cc1nc(C)n(C[C@@H]2CN(CC(=O)N[C@@](C)(C#N)C3CC3)CCO2)n1	75132090	QPKAWAAYNAFMSH-RDJZCZTQSA-N	346.435	0.404	30	40	ECEB	
C[C@H](/N=C(/NCCS(C)(=O)=O)NCc1ccco1)[C@@H]1CCCO1	78751754	BZFCGEXVUKSKGM-JSGCOSHPSA-N	343.449	0.927	30	40	ECEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2	3374525	NEVJEOLMACZDEL-UHFFFAOYSA-N	349.368	0.899	30	40	ECEB	
CS(=O)(=O)N1CCCc2cc(C(=O)Cn3cnc(C#N)n3)ccc21	14143975	QKVSKLGXQLJMFD-UHFFFAOYSA-N	345.384	0.745	30	40	ECEB	
CCc1nnc2n1CCN(C[C@H](O)COc1ccc(C#N)cc1)C2	69492983	YLDCOUJCFKKWHT-AWEZNQCLSA-N	327.388	0.968	30	40	ECEB	
CC(C)N(C)CCN/C(=N/CCCN1CCOCC1)NC1CC1	69778405	YVSZWGVJGHWFTN-UHFFFAOYSA-N	325.501	0.747	30	40	ECEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cnns2)CC1	331323460	LPIUWSKEGIHYDZ-UHFFFAOYSA-N	349.441	0.916	30	40	ECEB	
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	248237948	CTRCWYGGVOETGG-UHDSXZAQSA-N	347.452	0.697	30	40	ECEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1	4804818	RMWKMMUSFZVFMX-FQUUOJAGSA-N	344.385	0.938	30	40	ECEB	
C=CCN1C(=O)CO[C@@H]2CN(S(=O)(=O)c3sccc3C)C[C@H]21	2055750873	HNIDUPZQTBTEIZ-VXGBXAGGSA-N	342.442	0.843	30	40	ECEB	
C#CCNC(=O)c1ccc(=O)n(Cc2nnnn2-c2ccccc2)c1	71915134	VBDRWNWGUDITFP-UHFFFAOYSA-N	334.339	0.235	30	40	ECEB	
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	56140002	IPCGROAGZCFGNA-CYBMUJFWSA-N	340.426	0.922	30	40	ECEB	
CN1C[C@H](C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CC1=O	69441041	SDJKAADEDYMICP-CYBMUJFWSA-N	330.363	0.824	30	40	ECEB	
C=CCN1CCO[C@H]2CN(C(=O)Cn3ccccc3=O)CC[C@H]2C1	1565550479	BJNKMOBIFYQZEG-HOTGVXAUSA-N	331.416	0.584	30	40	ECEB	
CSc1ncc(C#N)c(N2CCC[C@H](NS(C)(=O)=O)C2)n1	2298189114	WLVOECXHKMNEJA-JTQLQIEISA-N	327.435	0.588	30	40	ECEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)C(=O)NCC)cc1	8315542	QOEOCXRQKURYIF-LLVKDONJSA-N	339.417	0.405	30	40	ECEB	
Cn1c(N[C@H]2CCN(CC(F)(F)F)C2)c(C#N)c(=O)n(C)c1=O	57855617	BOSHTVDQRNBLMT-QMMMGPOBSA-N	331.298	0.004	30	40	ECEB	
CS(=O)(=O)OC[C@H]1[C@@H]2C=C[C@@H]([C@@H]1COS(C)(=O)=O)[C@H]1C[C@H]21	101045814	AANDNWOQWGVROB-PTEOKISQSA-N	336.431	0.623	30	40	ECEB	
C#CCNC(=O)COC(=O)c1ccccc1SCC(=O)NCC#C	7953536	LMGRMBAXLJKZQR-UHFFFAOYSA-N	344.392	0.434	30	40	ECEB	
Cc1nc2n(n1)C[C@@H](NC[C@H](O)COc1ccc(C#N)cc1)CC2	72254075	PUUJBHCQYHCPNQ-GJZGRUSLSA-N	327.388	0.803	30	40	ECEB	
C#C[C@H](NC(=O)CN(C)c1ncnc2[nH]cnc12)C1CCOCC1	583651991	WOUZKOUZWUSHFK-LBPRGKRZSA-N	328.376	0.334	30	40	ECEB	
O=C(O)CCNC(=O)C[C@H]1S/C(=N/c2ccc(O)cc2)NC1=O	8418977	QJVWNENZVKBHQZ-SNVBAGLBSA-N	337.357	0.592	30	40	ECEB	
C=CCNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C	216860310	AUDUVBKTPJJADW-UHFFFAOYSA-N	337.445	0.847	30	40	ECEB	
C[C@@H](C(=O)N1CCOCC1)N1CCN(Cc2ccc(C#N)o2)CC1	93057439	GBEDTRSDOZFGHU-AWEZNQCLSA-N	332.404	0.516	30	40	ECEB	
CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	4559701	KTHHWKXNOVHRSE-XRGAULLZSA-N	335.424	0.822	30	40	ECEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(S(C)(=O)=O)CC1	15400916	SCRCBIMAUPFAGZ-GFCCVEGCSA-N	336.417	0.462	30	40	ECEB	
COC[C@@]1(C(=O)O)CCCN1S(=O)(=O)Cc1cccc(C#N)c1	591667401	OUSNDVOANYGMMD-OAHLLOKOSA-N	338.385	0.954	30	40	ECEB	
N#CC1(C(=O)N2C[C@H]3ON=C(C(=O)NC4CCC4)[C@H]3C2)CCCC1	1565546328	ZKNAXAQMAFOJPI-QWHCGFSZSA-N	330.388	0.952	30	40	ECEB	
CCCc1n[nH]c([C@@H]2CN([C@@H](C)C(=O)N(C)CCC#N)CCO2)n1	78893230	PWMBLTHBUFBVLH-STQMWFEESA-N	334.424	0.891	30	40	ECEB	
N#Cc1cccnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1	95999608	JHGAOOXOGKGGBB-CQSZACIVSA-N	336.417	0.584	30	40	ECEB	
C#CCCN1CCN(C(=O)Cc2nn(C)c(=O)c3ccccc23)CC1	58279210	DTEGAYMMOAYEIM-UHFFFAOYSA-N	338.411	0.644	30	40	ECEB	
CS(=O)(=O)c1ccc(NCCN/C(N)=N/C2CC2)c([N+](=O)[O-])c1	70037561	BEYYQBYMSGKUPV-UHFFFAOYSA-N	341.393	0.477	30	40	ECEB	
C#CCN(C[C@H]1CCCO1)C(=O)NC[C@H](c1cnn(C)c1)N(C)C	72287730	CPFBEGLLFQTOGK-HZPDHXFCSA-N	333.436	0.847	30	40	ECEB	
N#Cc1cccnc1N1CCCN(CC(=O)N2CCOCC2)CC1	71824885	IYHLVLIUJXWWAF-UHFFFAOYSA-N	329.404	0.324	30	40	ECEB	
C#CCNC(=O)CNC(=O)N[C@@H](C)c1ccc(N2CCCC2=O)cc1	69594678	CNVYETZFFDSRQJ-ZDUSSCGKSA-N	342.399	0.923	30	40	ECEB	
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)Cc1cc(C)no1	330125128	IHAVEKNVQNLXAY-NSHDSACASA-N	334.419	0.488	30	40	ECEB	
N#CCCN(Cc1ccccn1)C(=O)CN1CCCC[C@H](O)C1=O	591704574	YTEHFTFKWMIFGC-HNNXBMFYSA-N	330.388	0.697	30	40	ECEB	
N#Cc1ccnc(O[C@H]2CCCN(C(=O)CN3CCOC3=O)C2)c1	575605079	HDDAQECFUOFZSW-ZDUSSCGKSA-N	330.344	0.775	30	40	ECEB	
Cc1nc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)sc1C	42157074	SSRRONLFAXNOJF-UHFFFAOYSA-N	345.384	0.929	30	40	ECEB	
C#CC[C@H](NC(=O)c1cn(-c2cccc(Cl)c2F)nn1)C(N)=O	95988961	XPDPIUXDLLZYCZ-VIFPVBQESA-N	335.726	0.667	30	40	ECEB	
CCCc1n[nH]c([C@H]2CN([C@@H](C)C(=O)N(C)CCC#N)CCO2)n1	78893235	PWMBLTHBUFBVLH-QWHCGFSZSA-N	334.424	0.891	30	40	ECEB	
CN1CCN(S(=O)(=O)/N=C(\O)c2cn(C)c3ccccc23)CC1	20572834	KNFABEQXTBLHEF-UHFFFAOYSA-N	336.417	0.975	30	40	ECEB	
CCn1cc(C#N)c(=O)n(C[C@H](O)COc2c(C)cccc2C)c1=O	28919871	RNBANEUXLVEXPW-HNNXBMFYSA-N	343.383	0.958	30	40	ECEB	
Cc1ccc(S(=O)(=O)ON2C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C2=O)cc1	98063959	YWBAARVSTLNNML-MPZDIEGVSA-N	337.353	0.778	30	40	ECEB	
O=C(O)C#C[C@@H]1CCCN(S(=O)(=O)c2cccc(C(=O)O)c2)C1	1615001933	NLPIIOYVQPWXEL-NSHDSACASA-N	337.353	0.874	30	40	ECEB	
CCOC(=O)N1CCN(C(=S)N/N=C(\C)c2ncccn2)CC1	16942022	FLRITBFBEDMKDM-GZTJUZNOSA-N	336.421	0.849	30	40	ECEB	
COc1ccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1NC(C)=O	24214476	BUJCGCCIFYZKRE-UHFFFAOYSA-N	343.343	0.666	30	40	ECEB	
N#Cc1c2n(c(=O)n([C@@H]3CCN(CC(F)(F)F)C3=O)c1=O)CCC2	95398430	DLNGHBHHHAEQFI-SNVBAGLBSA-N	342.277	0.164	30	40	ECEB	
COC(=O)CN(CC#N)C(=O)[C@@H](C)S(=O)(=O)c1ccc(F)cc1	72292717	KNLZOLACZIFXGL-SNVBAGLBSA-N	342.348	0.513	30	40	ECEB	
CC(C)C/N=C(/NCC(=O)N(C)C)N[C@H]1CCN(c2ccccn2)C1	195563381	OHSYYBQLDUJAMX-HNNXBMFYSA-N	346.479	0.940	30	40	ECEB	
COc1cc(C#N)ccc1OCCN1CC[C@@](O)(Cn2ccnn2)C1	585803607	UCGMGSAIKJRWKQ-KRWDZBQOSA-N	343.387	0.674	30	40	ECEB	
CN1CC[C@@H](C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1=O	44374400	YZEIHXUBRUIBHD-CQSZACIVSA-N	327.388	0.470	30	40	ECEB	
CNC(=O)[C@H](C#N)C(=O)c1cccc(S(=O)(=O)NC2CCCC2)c1	102763985	JGHNIDPHIKTREF-CQSZACIVSA-N	349.412	0.976	30	40	ECEB	
CC(=O)N1CCN(CCNS(=O)(=O)c2ccc(C#N)cc2)CC1	58178193	IVUMYNHLZWOUKR-UHFFFAOYSA-N	336.417	0.001	30	40	ECEB	
CC(C)N1C[C@@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1=O	71820641	YGFZVSYUUNRWMG-HNNXBMFYSA-N	341.415	0.859	30	40	ECEB	
N#CCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	24084001	KRZCCNFSAKNBBL-UHFFFAOYSA-N	337.401	0.678	30	40	ECEB	
C=CC[S@](=O)C[C@@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	138804916	LWKOLMADZLFMAF-WBVLODKDSA-N	336.457	0.563	30	40	ECEB	biogenic
CS(=O)(=O)N[C@@H]1COC[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]21	96064508	WJMGCFLJYLPZFQ-HRCADAONSA-N	335.429	0.554	30	40	ECEB	
C=CCN(CC=C)S(=O)(=O)CS(=O)(=O)N(CC=C)CC=C	585114967	HGJQLKUNORAJPS-UHFFFAOYSA-N	334.463	0.952	30	40	ECEB	
C=CCNC(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1F	21605328	HSUHIEFOLQKDLM-QMMMGPOBSA-N	330.337	0.321	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CCCN2CCN(C(C)C)CC2)c1=O	188284354	OAICEXHNXFZTLK-UHFFFAOYSA-N	333.436	0.318	30	40	ECEB	
CCOC(=O)N1CCN(C(=S)N/N=C(/C)c2ncccn2)CC1	5830067	FLRITBFBEDMKDM-BOPFTXTBSA-N	336.421	0.849	30	40	ECEB	
C#CCNC(=O)CNC(=O)Nc1ccc(N2CCOC2=O)c(OC)c1	51644032	WGYQPDJKOBASDM-UHFFFAOYSA-N	346.343	0.523	30	40	ECEB	
Cc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(O)ccc12	395651	VODLZKHEKKGCBG-UHFFFAOYSA-N	331.280	0.957	30	40	ECEB	
N#Cc1ccc(N2CCCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)cc1	46848222	XRCDGHMHFQFCLT-CQSZACIVSA-N	341.371	0.195	30	40	ECEB	
CNc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)o2)nc1C#N	71286341	YLFLZCFHDYEAER-UHFFFAOYSA-N	338.345	0.869	30	40	ECEB	
N#Cc1ccccc1OCCN1CCC[C@@H](CNS(N)(=O)=O)C1	69847276	VSUCBJUBHUCMJL-ZDUSSCGKSA-N	338.433	0.442	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(C(=O)c3cc(C(C)=O)[nH]n3)CC[C@@H]2C1	1565551010	INYIYHRQPYGWOE-CZUORRHYSA-N	332.404	0.961	30	40	ECEB	
Cc1noc([C@H]2CCCN(c3c(C#N)c(=O)n(C)c(=O)n3C)C2)n1	53576423	VSBBNBGWNQXBKF-JTQLQIEISA-N	330.348	0.031	30	40	ECEB	
CN1N=C(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CCC1=O	17843839	FRBJRBVRIZOCAF-UHFFFAOYSA-N	339.399	0.811	30	40	ECEB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12	409297243	SSFHFZWMHDQLCB-ZXFNITATSA-N	338.319	0.934	30	40	ECEB	
C#CC[C@H](CO)NS(=O)(=O)c1ccc(C#N)c(Br)c1	585115161	OWQLRXKRNIIJCI-SNVBAGLBSA-N	343.202	0.983	30	40	ECEB	
C[C@H](CNC(=O)Cn1cc(C#N)c(O)nc1=O)Oc1cccc(F)c1	585132084	NZKAXNCKRXKAIN-SNVBAGLBSA-N	346.318	0.543	30	40	ECEB	
Cn1c(=O)c2c(ncn2CCOc2cccc(C#N)c2)n(C)c1=O	40498048	IXAQIVRPAUYGJK-UHFFFAOYSA-N	325.328	0.384	30	40	ECEB	
COc1ccc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)cc1F	44893339	BOGNAPFDODGHRF-UHFFFAOYSA-N	332.335	0.740	30	40	ECEB	
C#Cc1cccc(NC(=O)CNC(=O)NCCN2CCOCC2)c1	58208767	KXQCFGQJAACZIG-UHFFFAOYSA-N	330.388	0.238	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccccc2C)c1=O	14075666	ADBUNUJHHKGEJL-UHFFFAOYSA-N	340.383	0.869	30	40	ECEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccc(NC)c([N+](=O)[O-])c1	6508177	XPCGXVWKCIREGC-UHFFFAOYSA-N	336.304	0.805	30	40	ECEB	
CN1N=C(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CCC1=O	69327880	ZMPDTFDGHZRXAR-UHFFFAOYSA-N	343.362	0.954	30	40	ECEB	
COc1cc(Br)cc(/C=N/Nc2nncn2N)c1O	408719475	MPQKXDJKGKXVDK-YIXHJXPBSA-N	327.142	0.915	30	40	ECEB	
N#Cc1ccc(CCC(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1	21475287	QJCCHJDAORGSNJ-UHFFFAOYSA-N	326.356	0.691	30	40	ECEB	
C[C@@H](O)CN1CCC(CN(C)CC(=O)N[C@](C)(C#N)C2CC2)CC1	106781202	YMNRKCYWSIQGCD-RDTXWAMCSA-N	336.480	0.819	30	40	ECEB	
Cn1c(=O)c2[nH]c(N/N=C/c3c[nH]c4ccccc34)nc2n(C)c1=O	5341620	OZTVXTYACUQIDN-QGMBQPNBSA-N	337.343	0.888	30	40	ECEB	
CCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	222267832	PZFHZTAICXSFGT-LUKYLMHMSA-N	336.493	0.249	30	40	ECEB	
Cc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2c(O)c(O)ccc12	97957226	LNNGKBDRUFIOLV-UHFFFAOYSA-N	347.279	0.662	30	40	ECEB	
C=CC[C@@H](C(=O)NCCCN1CCC(C(=O)OC)CC1)N(C)C	1615585701	ARKSVVVANYXMEC-HNNXBMFYSA-N	325.453	0.884	30	40	ECEB	
C[C@H]1CCCC[C@H]1NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	31456552	ROTBGDXVQJVZPB-SMDDNHRTSA-N	330.388	0.911	30	40	ECEB	
CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	8756298	CTRCWYGGVOETGG-KSWRQPAISA-N	347.452	0.697	30	40	ECEB	
N#Cc1cccnc1N1CCN(Cc2oc(CO)cc(=O)c2O)CC1	12601608	WCCCRRDTQWWGMB-UHFFFAOYSA-N	342.355	0.427	30	40	ECEB	
CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)N1CCN(c2ncccc2C#N)CC1	71288913	NWWRNXHBXSFNEA-QWHCGFSZSA-N	328.372	0.959	30	40	ECEB	
N#Cc1ccc(N2CCCN(CC(=O)N3CCNC(=O)C3)CC2)cc1	65548437	NKEQCOOAHPSOSR-UHFFFAOYSA-N	341.415	0.029	30	40	ECEB	
CCn1cc(C#N)c(=O)n(C[C@@H]2CN(c3ccccc3)C(=O)O2)c1=O	69929522	DRPWHSLAULXWHT-AWEZNQCLSA-N	340.339	0.927	30	40	ECEB	
CCS(=O)(=O)N1Cc2ccnn2C[C@@H](Oc2ccc(C#N)cn2)C1	306136423	PSZUEDCQNSWTIP-AWEZNQCLSA-N	347.400	0.763	30	40	ECEB	
N#Cc1cccc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1	1565523107	YQACPKZVKFLWSW-UHFFFAOYSA-N	325.303	0.976	30	40	ECEB	
CC(C)C(=O)N1CCC(Nc2c(C#N)c(=O)n(C)c(=O)n2C)CC1	26717032	ZVTJTKDDCKMKRZ-UHFFFAOYSA-N	333.392	0.015	30	40	ECEB	
CO/N=C(/C(=O)N1CC[C@H](O)CC(C)(C)C1)c1csc(=N)[nH]1	585132422	WMDVILKESRWYLW-IHQNUSJBSA-N	326.422	0.916	30	40	ECEB	
CCOC(=O)[C@@H]1[C@]2(C(C)=O)C=Nc3c(C#N)cnn3[C@]12C(=O)OCC	5464513	NRNXBRHPBUYTMC-LYRGGWFBSA-N	344.327	0.497	30	40	ECEB	
C=CCNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	6430534	WSRAXMUQYWEJLT-UHFFFAOYSA-N	328.365	0.762	30	40	ECEB	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](COC(C)=O)[C@@H]2O[C@@H]12	104212826	IWGYBQVSFIXCCV-QEOTZNIISA-N	335.356	0.763	30	40	ECEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@H]1c1nc(C(N)=O)no1	583623760	NWRPDHIIYJNZJY-ZUZCIYMTSA-N	334.380	0.360	30	40	ECEB	
C#C[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1NCC(=O)N(C)CC	1615050730	CSIBUJUFUBGIAA-GFCCVEGCSA-N	348.428	0.748	30	40	ECEB	
CCNC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C)c(=O)c2[nH]1	1848350434	FUDUISJGSRZIIQ-UHFFFAOYSA-N	345.208	0.916	30	40	ECEB	
Cc1nc(N(C)CC2CN(c3nccc(C#N)n3)C2)nc(O)c1F	1888864116	QCHFNZVSVIDIEV-UHFFFAOYSA-N	329.339	0.864	30	40	ECEB	
CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1N[C@@H](C)C(=O)N(C)CCC#N	78897063	WCOQVVVLBPADHA-MJBXVCDLSA-N	344.481	0.397	30	40	ECEB	
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)n3ncnc3N)o2)cc1	96346133	SFOBUBWPZLKQSQ-UHFFFAOYSA-N	330.329	0.932	30	40	ECEB	
CCCC(=O)[C@@H](CC)[C@@]1(C(=O)OC)N=C(S)NC(=O)[C@H]1C#N	5781769	PWHDCODPZMKVHH-RFXMVYNHSA-N	325.390	0.849	30	40	ECEB	
C#CCNC(=O)[C@H](C)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1	75146995	MIUPBBQMNGZMQL-LBPRGKRZSA-N	334.351	0.994	30	40	ECEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C(\C)[C@H]2CCOC2=O)cc1	4683682	YHOQIKKFTVFVOM-BPKVKKHESA-N	339.373	0.862	30	40	ECEB	
Cc1noc(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1	23358659	FWURAHYARCORAW-UHFFFAOYSA-N	347.400	0.756	30	40	ECEB	
C=CCNC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	36389743	COTQZTGJVVUQFA-RIYZIHGNSA-N	349.456	0.907	30	40	ECEB	
CCN1C(=O)[C@H]2[C@H]3O[C@@H]([C@@H]4ON=C(c5ccc(C#N)cc5)[C@@H]34)[C@@H]2C1=O	195529317	YRDYEXLCOMUXMQ-YZRJEHAMSA-N	337.335	0.679	30	40	ECEB	
CCN1CCO[C@@H](CNC(=O)c2c[nH]c(C#N)c2)[C@@H]1c1cnn(C)c1	596461014	DRFODEXQMKFMPI-HOTGVXAUSA-N	342.403	0.812	30	40	ECEB	
C[C@@H](CC#N)NS(=O)(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCO1	583651255	JOGOADDVNDFCSI-NWDGAFQWSA-N	347.437	0.844	30	40	ECEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(F)cc3)n2C)n(C)c1=O	5322910	HIJBFRTXSQGPBK-CAOOACKPSA-N	330.323	0.556	30	40	ECEB	
CCCc1n[nH]c([C@H]2CN([C@H](C)C(=O)N(C)CCC#N)CCO2)n1	107141195	PWMBLTHBUFBVLH-CHWSQXEVSA-N	334.424	0.891	30	40	ECEB	
CCOc1cc(/C=C/C(=O)c2c(O)n(C)c(=O)n(C)c2=O)ccc1O	5398088	KNGFCSLRGLYOIO-SOFGYWHQSA-N	346.339	0.790	30	40	ECEB	
C=CCNC(=O)[C@@H](C)S(=O)(=O)Cc1cccc(OCC(N)=O)c1	69419212	XFDPHENFAYPZQW-LLVKDONJSA-N	340.401	0.156	30	40	ECEB	
CCc1nc2n(n1)CCC[C@@H]2Nc1c(C#N)c(=O)n(C)c(=O)n1C	88755102	AYATZBCHUBJALV-JTQLQIEISA-N	329.364	0.057	30	40	ECEB	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]21	49600292	OGHYZHNTIINXEO-LEGLBQICSA-N	348.395	0.646	30	40	ECEB	biogenic,in-vitro
C[C@H](C(=O)NC1CCCC1)N1CCN(c2nccnc2C#N)CC1	69776029	NQWSWFNYCHSJDI-CYBMUJFWSA-N	328.420	0.918	30	40	ECEB	
CN(C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	575420287	AFGZCFRZLRYVCB-GFCCVEGCSA-N	343.430	0.213	30	40	ECEB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3C4C5[C@]6(C[C@H]7O[C@H]7C[C@]516)[C@H]2[C@@H]43	104283700	FSGVRLQKNMDAJI-NDGFFDNKSA-N	347.374	0.950	30	40	ECEB	
CCOC(=O)c1csc(N/N=C(\CC(=O)OC)C(=O)OC)n1	5243386	KJFHGLSRQDURNY-VGOFMYFVSA-N	329.334	0.824	30	40	ECEB	
O=C1N[C@@H]2CS[C@H](CCCCC(=O)ON3C(=O)CCC3=O)[C@@H]2N1	1580143	YMXHPSHLTSZXKH-JRKPZEMJSA-N	341.389	0.319	30	40	ECEB	biogenic
COc1ccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)O)cc1OC	95920178	PUEQDHZCWPGKBT-JTQLQIEISA-N	346.339	0.634	30	40	ECEB	
Cc1ccc(S(=O)(=O)/N=C(\O)N(CC(=O)O)CC(=O)O)cc1	19418232	CUJCKXLDNARMGN-UHFFFAOYSA-N	330.318	0.069	30	40	ECEB	
C[C@@H](C(=O)Nc1ccccc1C#N)N1CCN(S(C)(=O)=O)CC1	34889287	TZTVVSCXKHSROI-LBPRGKRZSA-N	336.417	0.462	30	40	ECEB	
Cn1c(NC[C@@H](c2ccco2)N2CCCC2)c(C#N)c(=O)n(C)c1=O	28749762	CWVRAZPZGWCMKM-ZDUSSCGKSA-N	343.387	0.798	30	40	ECEB	
CN(Cc1ccc2c(c1)OCO2)c1c(C#N)c(=O)n(C)c(=O)n1C	12892250	CNFJRYYNIXJDTD-UHFFFAOYSA-N	328.328	0.321	30	40	ECEB	
C=CCOC(=O)c1cc(N)ccc1N1CCN(S(C)(=O)=O)CC1	226280445	ZCXNWTJQBTWEKB-UHFFFAOYSA-N	339.417	0.693	30	40	ECEB	
CCOCCC/N=C(/NC)N1CCN(C(=O)[C@H]2CCCO2)CC1	75612003	VWJSJQUOJRLVNR-CQSZACIVSA-N	326.441	0.312	30	40	ECEB	
COC(=O)c1n[nH]c(/N=C(\O)[C@@H]2CCCN(c3cnccn3)C2)n1	44911004	ZJANSAHABSUPIX-SECBINFHSA-N	331.336	0.886	30	40	ECEB	
C/N=C(\NCC(C1CC1)C1CC1)N1CCN(CC(=O)NC2CC2)CC1	73404709	BEQAHLWPGAKUJF-UHFFFAOYSA-N	347.507	0.894	30	40	ECEB	
C[C@@H]1CCN(C(=O)c2ncn(C)n2)C[C@H]1CN=c1cc[nH]c(C#N)n1	1039864727	MLTDSOLUVCDMFM-VXGBXAGGSA-N	340.391	0.109	30	40	ECEB	
N#Cc1ccc(NC[C@@H]2CCN(CC(=O)N3CCNC3=O)C2)nc1	97200633	JKKJJIMROPGGAB-ZDUSSCGKSA-N	328.376	0.239	30	40	ECEB	
COc1cc(=O)n(C)cc1C(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1	225683684	FGZWVYOKGJMDKE-UHFFFAOYSA-N	340.339	0.152	30	40	ECEB	
Cc1n(CCO)c([N+](=O)[O-])c[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1	27529722	RRZHFNWBCIICPU-UHFFFAOYSA-N	335.296	0.776	30	40	ECEB	
C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)NCC2CC2)C1=O	58191155	GAVQEPXTOUFVPM-KRWDZBQOSA-N	326.356	0.851	30	40	ECEB	
CN1CCS(=O)(=O)C[C@@H]1CC(=O)NCc1ccc(C#N)c(F)c1	591720617	BYXAUHZIJCMJCT-ZDUSSCGKSA-N	339.392	0.432	30	40	ECEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(N2C(=O)COC2=O)CC1	245026605	NCULVUWWHGUZCN-UHFFFAOYSA-N	349.368	0.690	30	40	ECEB	
C=CCN1CCO[C@H]2CN(C(=O)c3cccn(C)c3=O)CC[C@@H]2C1	1565549352	PWUDKUMJRCBDRY-ZBFHGGJFSA-N	331.416	0.734	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(C[C@H](O)COc2ccccc2)c1=O	31560433	KSGBTZFRZSNDPT-AWEZNQCLSA-N	327.340	0.656	30	40	ECEB	
C=C(C)CN1CCC(NC(=O)NC[C@](C)(O)c2cnn(C)c2)CC1	76021161	WTXRMHSJHSBYRE-KRWDZBQOSA-N	335.452	0.967	30	40	ECEB	
N#CC1(NC(=O)CN2CCN(c3cnccn3)CC2)CCCCC1	27631645	JVPZQRUAZIDETM-UHFFFAOYSA-N	328.420	0.941	30	40	ECEB	
Cc1nn(CC(=O)c2ccc3c(c2)NC(=O)CO3)c(=O)c(C#N)c1C	8251563	FVILQKGJJHBIII-UHFFFAOYSA-N	338.323	0.946	30	40	ECEB	
C=CCNC(=S)NNS(=O)(=O)c1ccc(NC(C)=O)cc1	5431713	DVPVEPSBIHXCSN-UHFFFAOYSA-N	328.419	0.488	30	40	ECEB	
NC(=S)N/N=C/Cc1nnnn1-c1ccc(Br)cc1	16429802	PIWMMGCNEQPTHI-AWNIVKPZSA-N	340.210	0.786	30	40	ECEB	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3C[C@](O)(C1)C[C@@](O)(C3)C2	13648759	GAWUJFVQGSLSSZ-ZRDSGBHLSA-N	331.416	0.273	30	40	ECEB	in-vitro
N#Cc1c(F)cccc1NCCNC(=O)N[C@H]1CCS(=O)(=O)C1	42868684	ASIBRERAEAMDRP-JTQLQIEISA-N	340.380	0.596	30	40	ECEB	
COc1ccc(N/N=C(/C#N)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	26966571	PVUQRNDBZRQVGZ-SHTJFRFBSA-N	336.373	0.290	30	40	ECEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)C(=O)NC1=S	2164638	FILSITLUAQZRBX-XYOKQWHBSA-N	346.364	0.963	30	40	ECEB	
C#CCN1CCN(S(=O)(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)CC1	97163807	OJYPIKSHMZNKQR-UHFFFAOYSA-N	341.364	0.982	30	40	ECEB	
O=C(C#Cc1ccccc1)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1	81650412	YFUQEJKZPOGHJZ-SJORKVTESA-N	346.452	0.806	30	40	ECEB	
COc1cc(/C=N/NC2=c3ccccc3=NC2=O)ccc1OCC#N	8487131	JDFJQAIVMCZCHU-RGVLZGJSSA-N	334.335	0.489	30	40	ECEB	
CCCc1n[nH]c([C@H]2CN(CC(=O)N[C@@](C)(C#N)C3CC3)CCO2)n1	76049228	HPXPNCWCQRNRBH-DYVFJYSZSA-N	346.435	0.939	30	40	ECEB	
N#Cc1ccc(N2CCCN(C[C@H](O)CN3CCOCC3)CC2)cc1	76199693	TUKRNQRFJLYLTL-IBGZPJMESA-N	344.459	0.763	30	40	ECEB	
CCn1nnc2c(N3CCN(c4cccc(C#N)n4)CC3)ncnc21	1614998770	CNBUCLWSCDHOHJ-UHFFFAOYSA-N	335.375	0.834	30	40	ECEB	
N#CCCCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)COc1ccccc1	75145626	YCNPIUNKXOKYIW-ZFWWWQNUSA-N	332.356	0.874	30	40	ECEB	
CC1=C(NN=C2C(=O)NC(=O)NC2=O)C(=O)[C@H](c2ccccc2)[C@H]1C	1554504450	UPTWGYWBNAXYTC-KWQFWETISA-N	340.339	0.575	30	40	ECEB	
N#Cc1ccnc(N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c1	44949597	LZNMVNMVNFNSCM-HNNXBMFYSA-N	329.404	0.370	30	40	ECEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C(N)=O)C(C)C)cc1	69704159	SAKCVKKDCPYKDS-ZDUSSCGKSA-N	339.417	0.391	30	40	ECEB	
CC(C)c1nc2n(n1)C[C@H](NCCC(=O)N(CC#N)CC#N)CC2	71871843	BNDPCGIWGACUHC-CYBMUJFWSA-N	329.408	0.572	30	40	ECEB	
CCCCCCCCCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	100691849	OBCUVDZSNDPSHI-BSDSXHPESA-N	349.512	0.933	30	40	ECEB	
COc1ccccc1NC(=S)N/N=C/c1cn(C)c(=O)n(C)c1=O	9378972	YZKASAANRPYABP-LZYBPNLTSA-N	347.400	0.413	30	40	ECEB	
C=CCNc1ncc2c(=O)n(-c3ccc4c(c3)OCO4)c(=O)[nH]c2n1	101270023	BZNOHWOWMBCYPB-UHFFFAOYSA-N	339.311	0.796	30	40	ECEB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC#N	4286675	NMWAOVSGNYGBED-GZMMTYOYSA-N	332.765	0.434	30	40	ECEB	
COc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1OC	20809324	LMPVPBQVGBTZSB-UHFFFAOYSA-N	339.417	0.924	30	40	ECEB	
CCN1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101314893	XTRBXVNNAWRUTF-APAFNLKXSA-N	334.419	0.358	30	40	ECEB	
N#Cc1ccc(CN2CCCN(C[C@H](O)COCCO)CC2)cc1	84398304	UIOHWPAZJNCKTH-SFHVURJKSA-N	333.432	0.436	30	40	ECEB	
N#CCCN1CCN(c2c(NCc3ccncc3)c(=O)c2=O)CC1	101696123	GSTGLFVVZICQQZ-UHFFFAOYSA-N	325.372	0.325	30	40	ECEB	
CCn1ccnc1CN1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)CC1	69444491	ZBWDMSOESOKZSC-SFHVURJKSA-N	344.463	0.829	30	40	ECEB	
CCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(\C#N)C(N)=O	33410175	YXBJSUMXJNDSLQ-YMIXCSKESA-N	333.800	0.571	30	40	ECEB	
COc1ccc(/C=N/Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1	17002420	AWBHTWKQOSGFQH-LZYBPNLTSA-N	328.332	0.415	30	40	ECEB	
CC(=O)Nc1cccc(NC(=O)CN(C)CC(=O)N(C)CCC#N)c1	52897881	SKWDXYVMBPTURV-UHFFFAOYSA-N	345.403	0.887	30	40	ECEB	
COC(=O)/C=C1\SC(N/N=C2\C(=O)Nc3ccccc32)=NC1=O	523413	WITJVXDIERUASA-TWGQIWQCSA-N	330.325	0.619	30	40	ECEB	
CC1(C)[C@@H](C(=O)N2CCN(c3ncccc3C#N)CC2)[C@H]1C(=O)O	71288918	NWWRNXHBXSFNEA-OLZOCXBDSA-N	328.372	0.959	30	40	ECEB	
C[C@@H](NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)c1ccco1	31457966	WEWIWHXFAZMRLT-SNVBAGLBSA-N	328.328	0.687	30	40	ECEB	
CCc1nc([C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)no1	72279275	JCFPWOXEEBHQSH-JTQLQIEISA-N	330.348	0.243	30	40	ECEB	
CCN(C[C@H](C)C#N)C(=O)CNC1=NS(=O)(=O)c2ccccc21	47534224	CMVSHSSSASJGLG-LLVKDONJSA-N	334.401	0.733	30	40	ECEB	
CN1CCN(CC#CCOC2CCN(c3ncncc3F)CC2)CC1	1889074278	LETDNMCLCHQBHQ-UHFFFAOYSA-N	347.438	0.852	30	40	ECEB	
COCCN1CCC(CNC(=O)CN(C)c2ccc(C#N)cn2)CC1	89337156	HGEQZCWRMWFIHF-UHFFFAOYSA-N	345.447	0.864	30	40	ECEB	
C=CCNC(=O)NC(=O)CN1C(=O)[C@@H](C)N(c2ccccc2)C1=O	14170608	GYMNIFUEPFONAO-LLVKDONJSA-N	330.344	0.856	30	40	ECEB	
CC(=O)N1CCN(CC/N=C(\NCc2ccccc2)N(C)C)CC1	72272465	GDGDLSFLEURTHB-UHFFFAOYSA-N	331.464	0.858	30	40	ECEB	
CCOc1ccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)cc1	256047893	PFLUNBZAQQECEL-UHFFFAOYSA-N	342.403	0.652	30	40	ECEB	
COC[C@]1(C(=O)O)CCCN1S(=O)(=O)Cc1cccc(C#N)c1	591667400	OUSNDVOANYGMMD-HNNXBMFYSA-N	338.385	0.954	30	40	ECEB	
N#Cc1c2n(c(=O)n([C@H]3CCN(CC(F)(F)F)C3=O)c1=O)CCC2	95398431	DLNGHBHHHAEQFI-JTQLQIEISA-N	342.277	0.164	30	40	ECEB	
CN1CC[C@@H](C(=O)N2CCN(c3ncccc3C#N)CC2)CC1=O	65474586	ZBIQQDJCPQGKNR-CYBMUJFWSA-N	327.388	0.470	30	40	ECEB	
N#C[C@H](c1ccccc1)N1CCN(C(=O)CN2CCC[C@H](O)C2)CC1	71896935	UPZRRJULQGTIGN-ZWKOTPCHSA-N	342.443	0.852	30	40	ECEB	
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](O)C[C@@]5(C)CN4[C@@H]6[C@H]2[C@@H](O)[C@H]1[C@@H](O)[C@H]73	70691834	PIWJSAMCEMZIDO-YAXKCMNNSA-N	329.440	0.764	30	40	ECEB	
N#Cc1c2n(c(=O)n(C[C@H](O)COc3ccccc3F)c1=O)CCC2	40489981	NKMNATAXUBRTAF-NSHDSACASA-N	345.330	0.407	30	40	ECEB	
O=S1(=O)C[C@@H](OS(=O)(=O)c2ccc3ccccc3c2)[C@@H](O)C1	3069098	UVLCCZAPIPLCCQ-UONOGXRCSA-N	342.394	0.703	30	40	ECEB	
CC(=O)O[C@@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O	4577967	MMUJVSPMJDQIMU-XSELYSSBSA-N	329.305	0.257	30	40	ECEB	
COCCN(Cc1cccc(C#N)c1)Cc1cc(=O)n(C)c(=O)n1C	48308554	GJKNEINMSGLBEH-UHFFFAOYSA-N	342.399	0.604	30	40	ECEB	
C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1F	38109331	ACJOLFXUTSTZEI-LLVKDONJSA-N	331.390	0.637	30	40	ECEB	
CC(=O)Nc1ccc(N/N=C(/C(=O)N2CCOCC2)C(N)=S)cc1	6905542	MNHGGVDJLRRNTK-CPNJWEJPSA-N	349.416	0.558	30	40	ECEB	
N#Cc1cccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1	72273608	NXBBXPNGOMCRGE-UHFFFAOYSA-N	342.399	0.175	30	40	ECEB	
CC(=O)N1CCN(C(=O)CC/N=C(/O)N2CCC=C(F)C2)CC1	329551348	ALOFRHGIIPXBLA-UHFFFAOYSA-N	326.372	0.540	30	40	ECEB	
Cc1ccc(C(=O)[C@@H](C#N)C(=O)N2CCS(=O)(=O)CC2)cc1F	102758124	UEIILORUKVXGQH-GFCCVEGCSA-N	338.360	0.714	30	40	ECEB	
CCc1ccc([C@@H]2COCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)o1	96453871	POTYHIPZVMMCIG-ZDUSSCGKSA-N	344.371	0.689	30	40	ECEB	
CNC(=O)[C@@H](C#N)C(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)C1	100700558	YPUJCYROSSYHKV-OCCSQVGLSA-N	329.356	0.499	30	40	ECEB	
N#Cc1cn(CCN2CCN(c3ccccc3)CC2)c(=O)nc1O	58297499	QEGYLOYUQYEQTP-UHFFFAOYSA-N	325.372	0.643	30	40	ECEB	
COc1cc(C#N)ccc1OCC(=O)N1CCN(C[C@@H](C)O)CC1	71871105	ISLYYWXDPLNNED-CYBMUJFWSA-N	333.388	0.471	30	40	ECEB	
COc1ccc(C(=O)NCC(=O)OCC(=O)N(C)CCC#N)cc1	3283848	FNQYSOBNILVDKV-UHFFFAOYSA-N	333.344	0.340	30	40	ECEB	
C#CCNC(=O)[C@@H](NC1=NS(=O)(=O)c2ccccc21)[C@@H](C)CC	36620286	VCSMPZGZIIEZKB-FZMZJTMJSA-N	333.413	0.889	30	40	ECEB	
C#CCN1CCC(C(=O)NCCNC(=O)c2ccc(O)cc2)CC1	65403740	XNZAFXPEYVSLJS-UHFFFAOYSA-N	329.400	0.583	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCO[C@@H]3CCCC[C@@H]32)c1=O	71813636	OXWBLXPLLFREQV-UONOGXRCSA-N	346.387	0.072	30	40	ECEB	
CCS(=O)(=O)NCCN1CCN([C@H](C#N)c2ccccc2)CC1	88524698	OHWWSIFASJDJEX-MRXNPFEDSA-N	336.461	0.808	30	40	ECEB	
CN(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(F)cc1	52486078	JQPHAZACQGQHRK-AWEZNQCLSA-N	345.378	0.810	30	40	ECEB	
COc1ccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)O)c(OC)c1	103594170	TYPNNFATBHYBCN-NSHDSACASA-N	346.339	0.634	30	40	ECEB	
C[C@@H]1CCCN(S(=O)(=O)N(CCC#N)CCN2CCOCC2)C1	69414917	TZQQWFKNDFZJBB-OAHLLOKOSA-N	344.481	0.511	30	40	ECEB	
C=CCn1nc(C)c(CCC(=O)NCC(=O)N2CCOCC2)c1C	72242961	CDYJLVQSZZMLSY-UHFFFAOYSA-N	334.420	0.594	30	40	ECEB	
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccc(N(C)C)cc1	19972743	GKWUDIHEQSBAGV-MRXNPFEDSA-N	347.415	0.619	30	40	ECEB	
C=CCNC(=O)N1C[C@@H]2CN(c3ncnc4c3ncn4C)C[C@@H]2C1	1888875847	NMXWWVQERJZQCB-TXEJJXNPSA-N	327.392	0.627	30	40	ECEB	
C[C@H](C#N)CN(C)C(=O)NC[C@]1(N2CCOCC2)CCSC1	65623618	UJSHIDUADKGQJP-UKRRQHHQSA-N	326.466	0.995	30	40	ECEB	
N#Cc1ccc(N2CCN(C(=O)CN3CSCC3=O)CC2)nc1	71820122	AFUDUABNMVBAQP-UHFFFAOYSA-N	331.401	0.135	30	40	ECEB	
C#CCNC(=O)CNC(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1	69570783	BQZJMHXFKBSWPC-AWEZNQCLSA-N	344.415	0.633	30	40	ECEB	
N#Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@@H]2C1=O	409297496	KSQRPYPPJJFMDB-ZUMXRPEOSA-N	338.319	0.744	30	40	ECEB	
N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCC(O)CC2)CC1	95986317	ZBPJXEYCWRRUSE-OAHLLOKOSA-N	348.472	0.914	30	40	ECEB	
N#Cc1ccc(CCC(=O)N2CC[C@@](O)(Cn3ccnn3)C2)cc1	585795659	UATOHFMNHFBEDE-KRWDZBQOSA-N	325.372	0.746	30	40	ECEB	
CC1=C2C(=NC(=O)[C@@H](C#N)[C@]23C(=O)Nc2ccc(Cl)cc23)NN1	585145644	NVADNJNHUCJVSF-PSLIRLAXSA-N	327.731	0.990	30	40	ECEB	
O=C1OCC(CO)(CO)N/C1=N/Nc1ccc(Cl)c(Cl)c1	3191439	KTDHGAPILAJTTD-UHFFFAOYSA-N	334.159	0.589	30	40	ECEB	
CN1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101318969	JHSVQHYZRDAYIE-RFAVTROOSA-N	340.426	0.792	30	40	ECEB	
CN(C)c1ncc(CNS(=O)(=O)c2ccc(F)c(C#N)c2)n1C	76831261	QURRERSLJKVHQN-UHFFFAOYSA-N	337.380	0.975	30	40	ECEB	
N#CCCN1CCN(c2c(NCCc3ccccc3)c(=O)c2=O)CC1	101692310	UALKBFQUKPRBKX-UHFFFAOYSA-N	338.411	0.973	30	40	ECEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1ccncc1	9476610	CTZSFIAKVKXLJU-DTJGWCEFSA-N	338.414	0.532	30	40	ECEB	
N#Cc1ccc(N2CCN(S(N)(=O)=O)CC2)cc1C(F)(F)F	72297724	DIWKPSCIWCNOSC-UHFFFAOYSA-N	334.323	0.903	30	40	ECEB	
CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1cc(C#N)ccc1F	30204651	LLIWZCGEDLMQFQ-CYBMUJFWSA-N	339.392	0.432	30	40	ECEB	
COc1ccc(CNC(=O)NCC#CCN2CCOCC2)cc1OC	75164916	IOCDTLBJEGSMKS-UHFFFAOYSA-N	347.415	0.839	30	40	ECEB	
C=CCn1c(N/N=C/c2cccnc2)nc2c1c(=O)[nH]c(=O)n2C	4170004	NFBITDOIULUJFE-RQZCQDPDSA-N	325.332	0.450	30	40	ECEB	
COC(=O)c1ccc([C@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc1	100157799	YYAPFCSCMMHXDG-VBNZEHGJSA-N	340.339	0.908	30	40	ECEB	
C=CCNC(=O)CN1CCN(Cc2nc3ccccc3[nH]c2=O)CC1	97201277	NUTQJSZJRPUKTO-UHFFFAOYSA-N	341.415	0.343	30	40	ECEB	
CC1CCN(S(=O)(=O)c2ccc3nn(CC#N)c(=O)n3c2)CC1	49407957	PMWCHICADOJASZ-UHFFFAOYSA-N	335.389	0.440	30	40	ECEB	
N#CC(Br)(Br)C(=O)c1nc(N)nc(N)n1	1574795	KBYKDXUHWLETKW-UHFFFAOYSA-N	335.947	0.228	30	40	ECEB	
O=C1C=C[C@@]23[C@H]4[C@H]5[C@@H]6[C@@H]5[C@@H]2[C@]3(C1)[C@@H]6n1c(=O)n(-c2ccccc2)c(=O)n14	104282628	VTZFPEJCFLLINX-XCVKINALSA-N	345.358	0.918	30	40	ECEB	
O=C(O)C#C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1	1615570857	ASFFIYCJNKHSPO-NSHDSACASA-N	337.353	0.874	30	40	ECEB	
COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)CN(C(=O)OC(C)(C)C)C1	1857794423	BIYOJNIHAFJNLA-ZJUUUORDSA-N	337.394	0.761	30	40	ECEB	
CN(C(=O)CN1CCC(c2ccnn2CCO)CC1)C(C)(C)C#N	65475314	DNRDKILKDRPKJG-UHFFFAOYSA-N	333.436	0.815	30	40	ECEB	
N#Cc1nccnc1N1CCC(CNC(=O)N2CCNC2=O)CC1	206604636	YCWZOEUORIIGMJ-UHFFFAOYSA-N	329.364	0.299	30	40	ECEB	
C#CCNC(=O)CCNC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1	58179489	SHPXLJKZFWQDBQ-UHFFFAOYSA-N	343.427	0.970	30	40	ECEB	
C=C1C[C@@]23C[C@H]4[C@H]5[C@@]6(C)C[C@H](O)C[C@]57[C@H]2[C@H](O)[C@@H]1[C@H](O)[C@@H]3[C@H]7N4C6	100766925	PIWJSAMCEMZIDO-RVFBSMLGSA-N	329.440	0.764	30	40	ECEB	
C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)c2cc(C#N)c[nH]2)CC1	89420099	FBAZGWHOFIOHIB-ZDUSSCGKSA-N	329.404	0.655	30	40	ECEB	
C=CCN1/C(=N/C(=O)[C@@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@H]21	5206190	TWCWBTLUPYOWKA-HGNABPHKSA-N	330.431	0.448	30	40	ECEB	
Cc1cnn(C[C@H]2CN(CCC(=O)N(CC#N)CC#N)CCO2)c1	69452907	IUQGRRNXDAOSLH-OAHLLOKOSA-N	330.392	0.158	30	40	ECEB	
Cc1c(C#N)c(=O)n(CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)c(=O)n1C	585133027	NYJZCPNSGLBCFA-ZFWWWQNUSA-N	344.415	0.908	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)CN3CCSC3=O)CC2)c1	31079941	WRMQWOXDBVWWEI-UHFFFAOYSA-N	331.401	0.771	30	40	ECEB	
N#Cc1ccc(N2CCC(C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)nc1	40480239	JQFVCRVLVKPUTA-CQSZACIVSA-N	348.428	0.473	30	40	ECEB	
COc1c(OC(C)=O)ccc(/C=N/Nc2nnc(C)n2N)c1[N+](=O)[O-]	408720324	LDEYMTFKOFYAAQ-GIDUJCDVSA-N	349.307	0.588	30	40	ECEB	
N#Cc1ccc(N2CCC(C(=O)N3CCN(CCO)CC3)CC2)nc1	75572208	JGAQVZVAKYQNTO-UHFFFAOYSA-N	343.431	0.306	30	40	ECEB	
CN1CC(=O)N(CCCC(=O)[C@@H](C#N)C(=O)NC2CCCCC2)C1=O	78442083	GNWRWWHUGYGLSC-CYBMUJFWSA-N	348.403	0.818	30	40	ECEB	
CCOC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C	34382966	AAQOBEFZZVDXLL-UWVGGRQHSA-N	337.394	0.904	30	40	ECEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H]1CCC(=O)N1	5787117	DKIAGQQFJVDKOO-LLVKDONJSA-N	332.272	0.227	30	40	ECEB	
N#Cc1cn(Cc2ccc(N3CCOCC3)c(F)c2)c(=O)nc1O	48229540	MMXASQLLEIQPIB-UHFFFAOYSA-N	330.319	0.845	30	40	ECEB	
C#CCN1CCC(C(=O)NCCNC(=O)c2ccc(OC)cc2)CC1	57177599	UBFWYXOEFWXLLN-UHFFFAOYSA-N	343.427	0.886	30	40	ECEB	
C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCOCC2)C1=O	58180189	NBPWJTCNXDQHBV-KRWDZBQOSA-N	342.355	0.184	30	40	ECEB	
N#Cc1c(F)cccc1N1CCN(CC(=O)N2CCNC2=O)CC1	29857456	HJWKOBRUNUFUFP-UHFFFAOYSA-N	331.351	0.371	30	40	ECEB	
C[C@@H](C#N)CN(C)C(=O)NC[C@@]1(N2CCOCC2)CCSC1	65623624	UJSHIDUADKGQJP-ZFWWWQNUSA-N	326.466	0.995	30	40	ECEB	
C#CC[C@@H](NC(=O)[C@@H]1COc2ccc(Br)cc21)C(N)=O	95443593	YIINGHTWYBDION-GHMZBOCLSA-N	337.173	0.919	30	40	ECEB	
CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@@H]2OS(C)(=O)=O)O1	247931525	CLCAOXSGSHWACR-NZHYYXIDSA-N	338.378	0.359	30	40	ECEB	
N#CCCNC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O	31643079	DZVKPUZMNYGWDY-INIZCTEOSA-N	328.328	0.246	30	40	ECEB	
CCOC(=O)c1c(O)n(NC(C)=O)n[n+]1CC(=O)c1ccc(C)cc1	33436124	SMIBUXBLAYGNJA-UHFFFAOYSA-O	347.351	0.334	30	40	ECEB	
N#Cc1ccnc(N2CCN(S(=O)(=O)N3CCCCC3)CC2)c1	24442778	HEDYGCDQBXFNOI-UHFFFAOYSA-N	335.433	0.806	30	40	ECEB	
C[C@H](OC(=O)CC[C@H]1NC(=O)NC1=O)C(=O)Nc1ccccc1C#N	12946032	RDPXNEJUSKSNSV-JOYOIKCWSA-N	344.327	0.417	30	40	ECEB	
Cn1c(=O)c2c(nc(NCc3ccccc3)n2CCC#N)n(C)c1=O	13784869	OQAQHZJRNNDWIH-UHFFFAOYSA-N	338.371	0.959	30	40	ECEB	biogenic
N#C[C@@H](c1ccccc1)N1CCN(C(=O)CN2CCOCC2)CC1	69847419	GTJYRKSVEBTQIR-KRWDZBQOSA-N	328.416	0.728	30	40	ECEB	
CNC(=O)[C@]1(COC)CCCN1C(=O)COc1ccccc1C#N	591664819	ACYCONYTQZHVPT-QGZVFWFLSA-N	331.372	0.691	30	40	ECEB	
C=CCNC(=O)CN1C[C@@H](CC)N(CC(=O)NCC=C)C[C@H]1CC	72293953	AHXRZNRHRGFSSU-HZPDHXFCSA-N	336.480	0.766	30	40	ECEB	
C=CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccccc2F)C1=O	58226107	DNWPETPSAVSNIH-MRXNPFEDSA-N	348.334	0.605	30	40	ECEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCC(=O)NC2CC2)cc1	12791018	ZONVWMHYXCJPGG-UHFFFAOYSA-N	337.401	0.159	30	40	ECEB	
C=CCN1CC[C@H](Nc2ccccc2C(=O)NCCNC(C)=O)C1=O	252497590	QKNWALMTCSZLIH-INIZCTEOSA-N	344.415	0.751	30	40	ECEB	
C[C@@H](/N=C(/NCCS(C)(=O)=O)NCc1ccco1)[C@@H]1CCCO1	78751759	BZFCGEXVUKSKGM-OCCSQVGLSA-N	343.449	0.927	30	40	ECEB	
C=CCNC(=O)NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O	7786763	SYOPWKZVADSSCP-UHFFFAOYSA-N	331.288	0.317	30	40	ECEB	
COc1cc(C#N)ccc1OCC(=O)NCCN1C(=O)CCCC1=O	75148363	MBVJTEBHUCKUTP-UHFFFAOYSA-N	345.355	0.601	30	40	ECEB	
CC1=C(C(N)=O)[C@@H](c2ccc(C#N)cc2)N2NC(CCCO)=NC2=N1	4294262	NSPYYVVZCYXEQG-OAHLLOKOSA-N	338.371	0.719	30	40	ECEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)N1CCNC1=O	14136425	QRRYMMVJNLUGTR-UHFFFAOYSA-N	342.311	0.959	30	40	ECEB	
C/C(=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc[n+]([O-])n1	5892520	YYCPWJDTMANMDX-LCYFTJDESA-N	337.317	0.326	30	40	ECEB	
COCCCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)n[nH]c1=O	9501975	AMNHDHRLUWZDMH-AWEZNQCLSA-N	341.437	0.754	30	40	ECEB	
Cc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc1O	15015668	RRVPSFRBWPECFX-UUILKARUSA-N	335.236	0.854	30	40	ECEB	
CC1(C)OB(c2cccc(C(=O)NS(C)(=O)=O)c2)OC1(C)C	202749723	HNCGZBIUJZXANT-UHFFFAOYSA-N	325.195	0.675	30	40	ECEB	
COC(=O)C1=C(C(C)=O)[C@H](c2cccc(OC)c2)Nc2nnnn21	1407213	ZRQTYXGNWBUNJK-LBPRGKRZSA-N	329.316	0.822	30	40	ECEB	
N#CCc1ccc(OC[C@H](O)CN[C@@H]2CCc3ncnn3C2)cc1	71876934	WBAKJYUQQOQMKK-HUUCEWRRSA-N	327.388	0.688	30	40	ECEB	
Cn1c(=O)ccn(C/C(O)=N/c2nc(-c3ccccc3F)n[nH]2)c1=O	75136597	HBNZQEBBTKYGOO-UHFFFAOYSA-N	344.306	0.759	30	40	ECEB	
CS(=O)(=O)CCN1CCN(Cc2cc(F)ccc2C#N)CC1	89934359	MOXCXMCPZTXGSP-UHFFFAOYSA-N	325.409	0.860	30	40	ECEB	
O=C(O)C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccc([N+](=O)[O-])cc1	95920185	HEYDPZPDCKOGNY-JTQLQIEISA-N	331.284	0.525	30	40	ECEB	
C=CCNC(=O)Cn1c(=O)c2c(OCCC)ccnc2n(C)c1=O	9572009	BWQMWQRTIKSWBA-UHFFFAOYSA-N	332.360	0.186	30	40	ECEB	
N#CCCN1CCN([C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1	19371368	POEKCLAMKHNGAQ-OAHLLOKOSA-N	330.363	0.989	30	40	ECEB	
COC(=O)C[C@H]1N=C(O)N(CCn2c(C)cc(C)c(C#N)c2=O)C1=O	36569555	CEIBKCPPGCHFJI-GFCCVEGCSA-N	346.343	0.025	30	40	ECEB	
CCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)cc([N+](=O)[O-])c1O	8717597	GYLYXNSBRBETAL-MKMNVTDBSA-N	334.292	0.932	30	40	ECEB	
CN(C)CCOc1cccc(CNS(=O)(=O)N(C)CCC#N)c1	69670283	XXNVEVUYNGZLBX-UHFFFAOYSA-N	340.449	0.807	30	40	ECEB	
N#Cc1ccc(C(=O)N2CC[C@@H](Nc3ccc4nccn4n3)C2)nc1	552150367	AMRHYVOMBQMJMH-CYBMUJFWSA-N	333.355	1.323	30	40	ECEB	
CC(=O)Oc1ccc([C@H](O)CN(C)OC(C)=O)cc1OC(C)=O	5712340	XJKIPTWOVGPVGY-CYBMUJFWSA-N	325.317	0.981	30	40	ECEB	
COc1cc(C2[C@]3(C#N)C(=O)NC(=O)[C@]23C#N)cc(OC)c1OC	18045105	GUKCWXGGDQYJEQ-SFESLNEESA-N	327.296	0.486	30	40	ECEB	
COC(=O)[C@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1	5719924	IFWBKPCDQOZRDI-NSHDSACASA-N	331.346	0.431	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)c2cccc(Cl)n2)CC1	78808625	WJOPEKWIERGKPD-UHFFFAOYSA-N	334.807	0.632	30	40	ECEB	
CC1(C)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H](OS(C)(=O)=O)[C@H]2O1	4743469	UHZZXPYCKOLSQX-MFDAYCCISA-N	338.378	0.359	30	40	ECEB	
COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1C	100527672	YAEOPAROXMLGIZ-XNTDXEJSSA-N	336.333	0.833	30	40	ECEB	
CS(=O)(=O)Nc1cccc(C#CCNC(=O)c2cnccn2)c1	48344238	KZCDFGSUMAKRHP-UHFFFAOYSA-N	330.369	0.630	30	40	ECEB	
C[C@@H](CNS(=O)(=O)Cc1cccc(C#N)c1)N1CCN(C)CC1	96421250	WZCCUKKPVROYRW-AWEZNQCLSA-N	336.461	0.614	30	40	ECEB	
CCOC(=O)[C@H](CS)NC(=O)c1ccc(CO[N+](=O)[O-])cc1	68606029	QCBNHEGCFPZVPY-NSHDSACASA-N	328.346	0.986	30	40	ECEB	
CN(CCC#N)C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O	58246395	ZVZPCNFYXILPFL-QGZVFWFLSA-N	339.355	0.697	30	40	ECEB	
C=CCN1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101221642	VXOBHIRWZAYFQY-HMMHSFKJSA-N	346.430	0.524	30	40	ECEB	
CC/N=C(\O)NC(=O)CN1CCN(c2oc(C3CC3)nc2C#N)CC1	29243471	KBOGOIDHNYOEFH-UHFFFAOYSA-N	346.391	0.596	30	40	ECEB	
C#CCO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NC(C)=O	72932924	IBLGKSKAZKNPNR-DWMDIXPDSA-N	347.367	0.341	30	40	ECEB	
COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccc4c(c3)OCO4)[C@]12C#N	102977784	PNKPXOCANVHXSM-QEJZJMRPSA-N	326.312	0.850	30	40	ECEB	
C=CCN1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	17824719	XUOWZDVGVYVYKW-AYKQCWLMSA-N	332.403	0.134	30	40	ECEB	
CC(C)c1ncc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)cn1	580151179	CGSBGMGSNMFTEU-UHFFFAOYSA-N	328.376	0.505	30	40	ECEB	
C#C[C@H](C)NS(=O)(=O)c1cccc(N2CCN3C(=O)CC[C@H]3C2)n1	1615053284	HZCUQWKRAARAKC-STQMWFEESA-N	348.428	0.193	30	40	ECEB	
NC(N)=NC1=NC(=O)[C@H](CC(=O)Nc2ccc3c(c2)OCO3)S1	12391475	XYIMKWYGLKLQOD-VIFPVBQESA-N	335.345	0.015	30	40	ECEB	
NC(=S)N/N=C1\C[C@@H](n2nnnc2-c2ccccc2)[C@H]2CO[C@H]1O2	111079027	VADMSKYWFQXCTI-LGDAHILYSA-N	345.388	0.216	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)cc1	36758239	BQPVRIWXWYBBON-DOMZBBRYSA-N	336.413	0.895	30	40	ECEB	
C=CCN1CCN(C)C2(CCN(C(=O)c3cnccn3)CC2)C1=O	96050067	CEEAKKMLKNPTOP-UHFFFAOYSA-N	329.404	0.411	30	40	ECEB	
NC(=S)N/N=C1\C[C@@H](n2nnnc2-c2ccccc2)[C@@H]2CO[C@@H]1O2	101624355	VADMSKYWFQXCTI-ISVUSNJMSA-N	345.388	0.216	30	40	ECEB	
C=CCN(C)CCN(CC)S(=O)(=O)c1cc(C(=O)NC)n(C)c1	585115180	PMEMLDIXSOZUQZ-UHFFFAOYSA-N	342.465	0.513	30	40	ECEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1	8298105	QNJXJKFBVSJZKG-IMJJTQAJSA-N	333.436	0.168	30	40	ECEB	biogenic,in-vitro
CN1CC[C@H](C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1=O	44374395	YZEIHXUBRUIBHD-AWEZNQCLSA-N	327.388	0.470	30	40	ECEB	
COCC/N=C(/NCC(=O)N(C)C)N1CCc2ccc(F)cc2C1	97377135	DTGIULOZWFPOIV-UHFFFAOYSA-N	336.411	0.864	30	40	ECEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3)n2C)n(C)c1=O	4812744	BQYVWMWDTSASQX-LZYBPNLTSA-N	328.332	0.122	30	40	ECEB	
CN(C)c1ncnc2c1CN(CC(=O)N(CCC#N)CCC#N)CC2	97201962	HTJCSYVDAXCHGU-UHFFFAOYSA-N	341.419	0.557	30	40	ECEB	
C=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C)cc1	19796968	DHUQVYSNMDQJMT-KBPBESRZSA-N	329.443	0.710	30	40	ECEB	
C#C[C@@H](C)NS(=O)(=O)c1cccc(N2CCN3C(=O)CC[C@@H]3C2)n1	1615053269	HZCUQWKRAARAKC-CHWSQXEVSA-N	348.428	0.193	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(C(=O)c3cc(C(C)=O)[nH]n3)CC[C@H]2C1	1565551011	INYIYHRQPYGWOE-XJKSGUPXSA-N	332.404	0.961	30	40	ECEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCC(=O)N(C)C	53838502	NHVFXPNUBDAVMD-UHFFFAOYSA-N	342.403	0.745	30	40	ECEB	
COc1nccc(N2CCOC[C@@](O)(CN3CCCC3)C2)c1C#N	77376780	CCYJPRTVNHXUSD-QGZVFWFLSA-N	332.404	0.625	30	40	ECEB	
C=CCNC(=O)NC(=O)CN1CCN(c2cccc(OC)c2)CC1	34886109	IGYSTAHOXRXAIC-UHFFFAOYSA-N	332.404	0.829	30	40	ECEB	
COc1cc(C#N)ccc1OCC(=O)N(C1CC1)[C@@H]1CC(=O)NC1=O	69773244	BHAATKYSJXXIIZ-GFCCVEGCSA-N	343.339	0.352	30	40	ECEB	
Cn1c(CNC(=O)c2cccs2)nnc1SCC(=O)NO	4270216	SDKHMGRCFRTKHA-UHFFFAOYSA-N	327.391	0.404	30	40	ECEB	
C=CCNC(=O)NC(=O)CSc1ncc(C(=O)OCC)c(N)n1	24982306	SNODDKYMKWVCQZ-UHFFFAOYSA-N	339.377	0.339	30	40	ECEB	
COc1cc(OC)c(OC)cc1CNC(=O)Cn1cnc(C#N)n1	14144178	QSMRHYLOENKCSL-UHFFFAOYSA-N	331.332	0.492	30	40	ECEB	
COCCOCCN1CCN(C(=O)CNc2ccc(C#N)cc2)CC1	585090551	JGBIZEBULPNILS-UHFFFAOYSA-N	346.431	0.777	30	40	ECEB	
C=CCNC(=O)C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1C	5339730	ACODZGDOPRCTBM-UHFFFAOYSA-N	337.401	0.776	30	40	ECEB	
COCCOc1cccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)c1	40555563	PJWILTAIXUQXOH-UHFFFAOYSA-N	344.371	0.593	30	40	ECEB	
N/C(=N/CCCn1cncn1)N1CCN(c2ccccc2F)CC1	72272441	ZUVYZYZXLZRMCP-UHFFFAOYSA-N	331.399	0.944	30	40	ECEB	
CC(C)N1CCC[C@@H](O/N=C(/N)CN2CCOC(C)(C)C2)C1=O	95963477	IPTSVQZCPWOGAX-CYBMUJFWSA-N	326.441	0.785	30	40	ECEB	
O=C1C=C(O)C=C(O)/C1=C1\C(=O)[C@H](c2c(O)cc(O)cc2O)[C@H]1O	230302999	MSNCAPFRVXZOPA-CNNVDREISA-N	332.264	0.594	30	40	ECEB	
C#CCNC(=O)NCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	5663260	HCESTUWCONLCON-MRXNPFEDSA-N	344.415	0.520	30	40	ECEB	
C=CCNC(=S)N1[C@H]2CCCC[C@@H]2NC(=O)[C@H]1CC(=O)OC	16756325	IOJSIBHZBCRAPJ-SDDRHHMPSA-N	325.434	0.722	30	40	ECEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCCS(N)(=O)=O	52357196	MRXSQTHKOQSXAO-SECBINFHSA-N	349.372	0.110	30	40	ECEB	
C=CCNC(=O)NC(=O)CSc1nnnn1-c1ccc(OC)cc1	3516148	GZRHMSFCWQTSPU-UHFFFAOYSA-N	348.388	0.775	30	40	ECEB	
CN1CCN(C)[C@H](CNS(=O)(=O)c2ccc(C#N)cc2Cl)C1	96001962	PXNVXTZGVQOMRZ-GFCCVEGCSA-N	342.852	0.736	30	40	ECEB	
CC1=C(C(N)=O)[C@H](c2ccc(C#N)cc2)N2NC(CCCO)=NC2=N1	4294261	NSPYYVVZCYXEQG-HNNXBMFYSA-N	338.371	0.719	30	40	ECEB	
CCn1c(CNc2c(C#N)c(=O)n(C)c(=O)n2C)nc2ccccc21	9337968	BZLAEWPEMWEOBJ-UHFFFAOYSA-N	338.371	0.937	30	40	ECEB	
N#Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(C3OCCO3)O2)cc1	409298911	QFFDLPLNIGRAPD-KYZVSKTDSA-N	338.319	0.744	30	40	ECEB	
C#CCNC(=O)[C@H](C)N1CCN(C(=O)c2ccc(OC)cc2)CC1	27874755	PASMMTBPNYTAEK-AWEZNQCLSA-N	329.400	0.591	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)Cn2cnc(C#N)c2C#N)CC1	97146110	MJHLKUAEEKKHLR-AWEZNQCLSA-N	325.376	0.319	30	40	ECEB	
CCN1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1	97286729	KLGAAGBEVPHZJG-UHFFFAOYSA-N	346.435	0.141	30	40	ECEB	
COCCCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)n[nH]c1=O	9501971	AMNHDHRLUWZDMH-CQSZACIVSA-N	341.437	0.754	30	40	ECEB	
CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(C)(=O)=O)O1	4428801	CLCAOXSGSHWACR-HWUMTFDVSA-N	338.378	0.359	30	40	ECEB	
CN(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)Cc1ccccc1	12899790	GFAGBKSGSKLBLN-CQSZACIVSA-N	341.415	0.540	30	40	ECEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(S(C)(=O)=O)CC1	15400917	SCRCBIMAUPFAGZ-LBPRGKRZSA-N	336.417	0.462	30	40	ECEB	
C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)c1cnccn1)C2	96076964	BPQIQGUJAKSSMS-GOSISDBHSA-N	343.431	0.800	30	40	ECEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=C)Br)c1=O	69743729	FJUORAGNJSFAJS-UHFFFAOYSA-N	328.166	0.452	30	40	ECEB	
C[C@@H]1CCC[C@@H](C)N1CC(=O)NCCC(=O)ON1C(=O)CCC1=O	59673529	PTBUVACJFVXQTQ-VXGBXAGGSA-N	339.392	0.363	30	40	ECEB	
CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	7216536	YWCVLSMOXBQERW-GFCCVEGCSA-N	328.415	0.756	30	40	ECEB	
CN(CCC#N)C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O	58246394	ZVZPCNFYXILPFL-KRWDZBQOSA-N	339.355	0.697	30	40	ECEB	
N#Cc1ccc(NC(=O)N2CCC[C@@H](CNS(N)(=O)=O)C2)cc1	65490234	GAOQRFIERHFEAU-LBPRGKRZSA-N	337.405	0.595	30	40	ECEB	
N#CCc1ccc(OC[C@@H](O)CN[C@@H]2CCc3ncnn3C2)cc1	71876935	WBAKJYUQQOQMKK-CABCVRRESA-N	327.388	0.688	30	40	ECEB	
CCn1cc(C#N)c(=O)n(Cc2nnc(-c3ccccc3)n2C)c1=O	89305574	IBMHCBIGWZMDET-UHFFFAOYSA-N	336.355	0.745	30	40	ECEB	
COC(=O)CN(CCOc1ccc(C#N)cc1)CCN1CCOCC1	69700592	NYCMECMCXCGGGZ-UHFFFAOYSA-N	347.415	0.744	30	40	ECEB	
C[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CCO1	24840645	YRJMHYCATQSTHG-GFCCVEGCSA-N	337.401	0.739	30	40	ECEB	
C=CCNC(=O)CN1CCN(C(=O)[C@](C)(OC)c2ccccc2)CC1	69390947	FJOKZDSEJMFDIH-LJQANCHMSA-N	345.443	0.995	30	40	ECEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(c3cnccn3)CC2)cc1	36822120	OYLFVLPDFACCTE-INIZCTEOSA-N	339.399	0.910	30	40	ECEB	
O=C1C(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)=CO[C@H]2C=CC=C[C@@H]12	17067428	PARNJVILFIKCDT-ROSGPLSXSA-N	329.268	0.991	30	40	ECEB	
Cn1c(NC[C@@H]2CCc3ccccc3N2)c(C#N)c(=O)n(C)c1=O	65562915	NLQWICKGWMSEIK-LBPRGKRZSA-N	325.372	0.794	30	40	ECEB	
COCC(=O)N1CCN(c2ncnc3c2cnn3CCC#N)CC1	65519860	BMDHNKRJWNNCMR-UHFFFAOYSA-N	329.364	0.035	30	40	ECEB	
CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)CC1	225798778	IYEJNGIBCNPVLF-AWEZNQCLSA-N	343.387	0.586	30	40	ECEB	
C=CCN1C(=O)C(=O)N(Cc2cc(=O)n3cccc(C)c3n2)C1=O	12980359	PNHZYTPXTFCKDV-UHFFFAOYSA-N	326.312	0.480	30	40	ECEB	
NC(=S)N/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12	408962209	QYMFUPWBZLGHSI-GIJQJNRQSA-N	345.428	0.667	30	40	ECEB	
C=CCNC(=O)CN1CCN(c2cc(-c3nc(C)no3)ccn2)CC1	77486980	BMHDJEJAYUIKKN-UHFFFAOYSA-N	342.403	0.864	30	40	ECEB	
COc1cc(C#N)ccc1S(=O)(=O)N1CC(O)(C(F)(F)F)C1	1615585621	JURHXOMVIKZTDP-UHFFFAOYSA-N	336.291	0.865	30	40	ECEB	
Cn1c(=O)c2c(nc(/N=C\c3ccc([N+](=O)[O-])cc3)n2C)n(C)c1=O	17301617	BWHXDOVVNGGMNJ-PXNMLYILSA-N	342.315	0.630	30	40	ECEB	
C=CCN1CCO[C@H]2CN(C(=O)CCS(C)(=O)=O)CC[C@H]2C1	1565549424	RDKKXVKLGUMLKD-KBPBESRZSA-N	330.450	0.156	30	40	ECEB	
COc1ccc([C@H]2[C@]3(C#N)C4(N=C(N)[C@@]23C#N)OCCO4)cc1OC	103010430	QYCLOXBFDRXWNW-BMFZPTHFSA-N	340.339	0.892	30	40	ECEB	
CC(C)CN1C(=O)C(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O	7211773	SVORYNGDHBQAAJ-UHFFFAOYSA-N	334.376	0.776	30	40	ECEB	
Cn1c(NCCCOCc2ccccc2)c(C#N)c(=O)n(C)c1=O	30777738	JCGSUWVHPCJBRE-UHFFFAOYSA-N	328.372	0.974	30	40	ECEB	
COC(=O)[C@@H](CS)NC(=O)CCNC(=O)OCc1ccccc1	5497350	CHCLIKCRLWETNQ-GFCCVEGCSA-N	340.401	0.891	30	40	ECEB	
Cn1c(NC[C@@H](O)c2ccc(Cl)cc2)c(C#N)c(=O)n(C)c1=O	30860213	BEUZMZCQVHSGHA-GFCCVEGCSA-N	334.763	0.755	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)CCCn3cncn3)CC2)c1	45079516	WSLNDQACBKWLNS-UHFFFAOYSA-N	325.376	0.674	30	40	ECEB	
C=CCN1C[C@@H](C(=O)O)CN2CCN(C(=O)c3ccc[nH]3)C[C@H]2C1	107768829	NLEKIOKHMUYMHB-ZIAGYGMSSA-N	332.404	0.344	30	40	ECEB	
C#CCN1CCC(C(=O)NCCN2C(=O)c3ccccc3C2=O)CC1	65410699	SEYYYLNCYRXYGT-UHFFFAOYSA-N	339.395	0.744	30	40	ECEB	
COc1cc(C#N)ccc1OCC(=O)NC[C@@H]1CN2CCC[C@@H]2CO1	69456353	IZTGULYCSNXOAW-HUUCEWRRSA-N	345.399	0.925	30	40	ECEB	
O=S(=O)(C[C@@H](O)C/N=C(/O)c1ncccc1O)c1cccs1	330033379	ZQZCOUFDKAEXRZ-VIFPVBQESA-N	342.398	0.988	30	40	ECEB	
C=CCN(CC=C)C(=O)CSc1nc(CC(=O)OC)cc(=O)[nH]1	5117472	ZHVGQDISQOQBQH-UHFFFAOYSA-N	337.401	0.778	30	40	ECEB	
CCS(=O)(=O)NCCN1CCN([C@@H](C#N)c2ccccc2)CC1	88524697	OHWWSIFASJDJEX-INIZCTEOSA-N	336.461	0.808	30	40	ECEB	
COc1ccc(C(=O)C2[C@]3(C#N)C(=O)NC(=O)[C@]23C#N)cc1OC	100243349	IVUCFDUKOWINOW-SFESLNEESA-N	325.280	0.193	30	40	ECEB	
C#CCCN1CCN(C(=O)CCn2nnc3ccccc3c2=O)CC1	58181513	DAPUMMBTKQPMML-UHFFFAOYSA-N	339.399	0.349	30	40	ECEB	
N#Cc1cccnc1N1CCC(C(=O)N2CCC[C@H](C(N)=O)C2)CC1	65498062	SXUAYZKMELMNQZ-HNNXBMFYSA-N	341.415	0.894	30	40	ECEB	
CCN1C(=O)N[C@@](C)([C@H]2CCCN(CCn3cc(C#N)cn3)C2)C1=O	95402639	ATXAHYMKPRBKPS-YOEHRIQHSA-N	344.419	0.797	30	40	ECEB	
NC(N)=NS(=O)(=O)c1ccc(/N=C2/C(=O)Nc3ccccc32)cc1	16951320	AGEWXEAIWPZUQD-UHFFFAOYSA-N	343.368	0.722	30	40	ECEB	
N#Cc1cc(Br)cnc1N1CC(N2CCNC(=O)C2)C1	1889078507	HRPNSJYROQEJKY-UHFFFAOYSA-N	336.193	0.336	30	40	ECEB	
CCOC(=O)N1CCN(C(=S)N/N=C(\C)c2cnccn2)CC1	16940121	JUQXQTYBXNVOSO-GZTJUZNOSA-N	336.421	0.849	30	40	ECEB	
CC(C)(C)OC(=O)N[C@H](CCCCN/C(N)=N\[N+](=O)[O-])C(=O)O	21991916	YFIPSHDRWHZYOM-MRVPVSSYSA-N	333.345	0.231	30	40	ECEB	in-vitro
C#CCNC(=O)CN(C)CC(=O)Nc1ccc(Br)cn1	68451446	AWSFYGXTBNUKBB-UHFFFAOYSA-N	339.193	0.464	30	40	ECEB	
C=CCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1	216853550	OJLHXDBKWTWCPS-UHFFFAOYSA-N	337.445	0.847	30	40	ECEB	
C#CCOc1ccc(C(=O)N2CCS(=O)(=O)[C@@H]3COCC[C@H]32)cc1	585088187	OENGNHKNVZSMIZ-HZPDHXFCSA-N	349.408	0.727	30	40	ECEB	
COCCN1C(=O)CN(C2CCN(c3ncccc3C#N)CC2)C1=O	1888853071	DBFFKVOGJFLYDN-UHFFFAOYSA-N	343.387	0.833	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(C[C@@H](O)COc2ccccc2)c1=O	31560431	KSGBTZFRZSNDPT-CQSZACIVSA-N	327.340	0.656	30	40	ECEB	
CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)ON1C(=O)CCC1=O	101469655	CUYSFIAZHCKARE-QMMMGPOBSA-N	330.362	0.904	30	40	ECEB	
N#Cc1nc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)ccc1Cl	75094671	UCJQSXADNCAKKF-LLVKDONJSA-N	340.836	0.916	30	40	ECEB	
C[C@@H]1CN(C(=O)CN2CCN(c3cc(C#N)ccn3)CC2)CCO1	96305371	DNBRAOXMOGLMQA-CQSZACIVSA-N	329.404	0.323	30	40	ECEB	
COc1ccc([C@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1OC	55220693	QYCLOXBFDRXWNW-NUEKZKHPSA-N	340.339	0.892	30	40	ECEB	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)N1CCC(CS(N)(=O)=O)CC1	252500144	SNPQKSUSDSSIHH-ZIAGYGMSSA-N	345.465	0.678	30	40	ECEB	
CN(CC(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1)c1ccc(C#N)cn1	72269172	WTKKDEQBYBQPHP-CVEARBPZSA-N	343.431	0.447	30	40	ECEB	
CCN(Cc1ccc(C#N)cc1F)C(=O)CN1CCC(=O)NC1=O	95394685	SBEXDLJHHVWGSC-UHFFFAOYSA-N	332.335	0.988	30	40	ECEB	
C#CCN1CCN(C(=O)CNc2ccc(CC(=O)N(C)C)cc2)CC1	75105183	HJRBSWQNDUABTC-UHFFFAOYSA-N	342.443	0.507	30	40	ECEB	
COCCNC(=O)C1CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1	32829454	KLFANKHMNPQDLL-UHFFFAOYSA-N	333.348	0.840	30	40	ECEB	
CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	53645220	SBHWCNASKLTYSY-UHFFFAOYSA-N	343.430	0.214	30	40	ECEB	
Cc1csc(N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)n1	24659340	RQRJCDKOTQCWBK-UHFFFAOYSA-N	346.416	0.047	30	40	ECEB	
C[C@@H](OC(=O)CC[C@@H]1NC(=O)NC1=O)C(=O)Nc1ccccc1C#N	12946017	RDPXNEJUSKSNSV-SKDRFNHKSA-N	344.327	0.417	30	40	ECEB	
OC[C@@H](O)/C=N/Nc1nc(N2CCCCC2)nc(N2CCCC2)n1	408734932	HLMKVBSRXYAZIT-SEJMYLSOSA-N	335.412	0.213	30	40	ECEB	
C=CCOC[C@H]1CN(S(=O)(=O)C2CC2)Cc2nnn(CC)c21	2055750791	YPPAAQRKAWIGIF-LLVKDONJSA-N	326.422	0.892	30	40	ECEB	
COc1ccc(/N=C(\C)c2c(O)n(C)c(=O)n(C)c2=O)c(OC)c1	101161178	XDSLPORYZLWPRC-RQZCQDPDSA-N	333.344	0.948	30	40	ECEB	
C#CCNC(=O)CCNS(=O)(=O)c1ccc(OC)c(OC)c1	22761946	DZTBFCBADHPMHB-UHFFFAOYSA-N	326.374	0.122	30	40	ECEB	
O=S1(=O)C[C@H](O)[C@@H](OS(=O)(=O)c2ccc3ccccc3c2)C1	3069097	UVLCCZAPIPLCCQ-KBPBESRZSA-N	342.394	0.703	30	40	ECEB	
N#Cc1c2n(c(=O)n(C[C@@H](O)COCc3ccccc3)c1=O)CCC2	25236848	LNQHABZMIAUZMR-CQSZACIVSA-N	341.367	0.406	30	40	ECEB	
C/N=C(/NCc1ccc(C)nc1OC)NC[C@@H](C)N1CCOCC1	95350570	NNDRGHQKJDUQEM-CQSZACIVSA-N	335.452	0.784	30	40	ECEB	
N#Cc1ccc(NCCNC(=O)[C@H]2CC(=O)N(CC3CC3)C2)nc1	24983451	SRPURHGVZZHTOG-AWEZNQCLSA-N	327.388	0.740	30	40	ECEB	
C#CCNC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1	58295265	LUCZDIBEYUYUCW-UHFFFAOYSA-N	336.413	0.989	30	40	ECEB	
C=CC[C@H](CO)CNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1	95986125	SCTOYKDOVIHRHM-STQMWFEESA-N	326.418	0.654	30	40	ECEB	
C#CCNC(=O)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1	69954652	XYQBBTVMSXQAPJ-UHFFFAOYSA-N	327.328	0.480	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)NCCn2nc(C3CC3)ccc2=O)cc1	575606184	FCEOSPXFWUPDEG-UHFFFAOYSA-N	344.396	0.971	30	40	ECEB	
CCOC(=O)c1c(O)n(N)n[n+]1CC(=O)c1ccc(Cl)cc1	33436118	FBJMEPJTTRICJL-UHFFFAOYSA-O	325.732	0.303	30	40	ECEB	
CS(=O)(=O)OC[C@H]1C2[C@H]3C4C5[C@@H]3C([C@H]1COS(C)(=O)=O)[C@H]5[C@H]42	101045077	VFBBYWVUHSRQNA-ADBDJLDCSA-N	348.442	0.169	30	40	ECEB	
C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc2c(c1)OCO2	14094451	DPZJYIHGWJRXHS-SECBINFHSA-N	328.328	0.857	30	40	ECEB	
CCCCCCCCCC(=O)N(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	71788548	UMWKZHPREXJQGR-TXCZRRACSA-N	349.468	0.021	30	40	ECEB	
CCNS(=O)(=O)[C@H]1CCN(C(O)=Nc2ncc(OC)s2)C1	330745387	SMBFRXFNWNKGON-QMMMGPOBSA-N	334.423	0.711	30	40	ECEB	
O=C1C=C2C(=CC1=O)C1C3=CC(=O)C(=O)C=C3C2C2=CC(=O)C(=O)C=C21	1857791343	UUBBBRDCXAHKBF-UHFFFAOYSA-N	344.278	0.260	30	40	ECEB	
C=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OC)cc1	13371606	SNSILFRZKSACBC-KBPBESRZSA-N	345.442	0.410	30	40	ECEB	
CCOCC(=O)N1Cc2ccnn2C[C@@H](Oc2ccc(C#N)cn2)C1	248341725	ZPGBTHGYTVGNJN-HNNXBMFYSA-N	341.371	0.976	30	40	ECEB	
N#Cc1ncn(CC(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2=O)n1	95427264	FUTJGHWBMKTYMA-GFCCVEGCSA-N	344.762	0.725	30	40	ECEB	
CCNC(=O)[C@@H](C#N)c1nnc(N2CCOCC2)n1-c1ccccc1	95455124	ZMNUVPZMEQOEGW-AWEZNQCLSA-N	340.387	0.847	30	40	ECEB	
C=CCN(CC=C)C(=O)CN1CCC[C@@H]([C@@]2(C)NC(=O)NC2=O)C1	72300779	JSVODDWEWCWCMJ-CXAGYDPISA-N	334.420	0.497	30	40	ECEB	
C=CCN1CCN(C)C2(CCN(C(=O)c3ccnnc3)CC2)C1=O	96230085	YWSAPPIIDZPAQT-UHFFFAOYSA-N	329.404	0.411	30	40	ECEB	
N#Cc1cncc(S(=O)(=O)NCc2cccc(OCC(=O)O)c2)c1	1608222595	JGDGSDPOJXICMK-UHFFFAOYSA-N	347.352	0.895	30	40	ECEB	
O=C1N=C(O)/C(=N\Nc2cc3c(cc2[N+](=O)[O-])OCCO3)C(=O)N1	3898693	YHPADWRPIHKLMI-UHFFFAOYSA-N	335.232	0.340	30	40	ECEB	
O=C(C#Cc1ccccc1)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1	81650418	YFUQEJKZPOGHJZ-DLBZAZTESA-N	346.452	0.806	30	40	ECEB	
C[C@H]1CN(/C(O)=N/[C@@H]2CCc3nc[nH]c3C2)CCN1S(C)(=O)=O	329744301	XSOSGVBUQDJKDI-WDEREUQCSA-N	341.437	0.147	30	40	ECEB	
CNC(=O)CN(C)c1cc(C#N)ccc1S(=O)(=O)N[C@@H](C)CC#N	1615046428	CIVMWAFBTJXJRH-NSHDSACASA-N	349.416	0.321	30	40	ECEB	
N#Cc1ccc(CCC(=O)N2CC(N3CCC(C(N)=O)CC3)C2)cc1	253472456	MNNMDNDXJDEFDJ-UHFFFAOYSA-N	340.427	0.899	30	40	ECEB	
N#Cc1cn(OCCOc2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O	3116932	HXRXIEPKBVPULB-UHFFFAOYSA-N	341.245	0.935	30	40	ECEB	
COc1ccc(OC)c([C@@H](O)Cn2c(=O)c(C#N)cn(C)c2=O)c1	58105331	JHRADSNNJYADNC-ZDUSSCGKSA-N	331.328	0.169	30	40	ECEB	
N#Cc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)c1	69490748	YGVYZSGVQDLRDY-CVEARBPZSA-N	347.440	0.940	30	40	ECEB	
CCN(CCC#N)C(=O)CN1C[C@H](C)[C@H](N2CCN(C(C)=O)CC2)C1	76055192	MEWXNCJWENCFFB-DOTOQJQBSA-N	349.479	0.233	30	40	ECEB	
N#Cc1ccc(Cl)cc1NC(=O)CN1CCN(CC(N)=O)CC1	78796921	VYZBPQKUAUJOKX-UHFFFAOYSA-N	335.795	0.253	30	40	ECEB	
C#CC[C@H](NS(=O)(=O)c1cccc(Br)c1)C(N)=O	89261459	QCQUUYGJUAWXCI-JTQLQIEISA-N	331.191	0.605	30	40	ECEB	
Cc1ccc(S(=O)(=O)OCCc2cccc3c2=CC(=O)N=3)cc1	71605957	AXOCYAYJCBSIDP-UHFFFAOYSA-N	329.377	0.883	30	40	ECEB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]2N1C(C)=O	96182776	HNKQOFXWQYQNRO-OAGGEKHMSA-N	340.383	0.366	30	40	ECEB	
Cn1c(NCc2ccnc(N3CCCC3)c2)c(C#N)c(=O)n(C)c1=O	65400968	DXBUZPSQIIRLDH-UHFFFAOYSA-N	340.387	0.563	30	40	ECEB	
CCOC(=O)c1[nH]cnc1/N=C1\S[C@H](CC(=O)OC)C(=O)N1C	16956722	SKDZTORQOBYFJU-SRWZAJGISA-N	340.361	0.711	30	40	ECEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3O)n2C)n(C)c1=O	8655027	ITVKVMVWIJENNI-LZYBPNLTSA-N	328.332	0.122	30	40	ECEB	
CCCc1nn(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)c(=O)o1	97053327	ASKMPLPASRXHTJ-CYBMUJFWSA-N	335.408	0.481	30	40	ECEB	
CCn1c(N/N=C/c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	3893128	LAGAESOUWYCSRI-RQZCQDPDSA-N	342.359	0.605	30	40	ECEB	
Cn1c(N2CCc3[nH]c4ccccc4c3C2)c(C#N)c(=O)n(C)c1=O	12940719	NXIBREKTHWIITK-UHFFFAOYSA-N	335.367	1.000	30	40	ECEB	
CC[C@H](O)CN1CCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1	69897049	NONNNBBJSQTBEX-HNNXBMFYSA-N	331.420	0.305	30	40	ECEB	
Cc1ccc(S(=O)(=O)NC2CN(c3cncc(C#N)n3)C2)cc1	575603576	GNAYZIOIXOESII-UHFFFAOYSA-N	329.385	0.824	30	40	ECEB	
Cc1cccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)c1C	256047121	KLZOLTORMJLTPU-UHFFFAOYSA-N	326.404	0.870	30	40	ECEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)CN(C)c1ncccn1	23173746	DPRYYWXGPNQMNS-BLLLJJGKSA-N	333.392	0.899	30	40	ECEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	101310944	IYZUQDVUWLVBFI-RFAVTROOSA-N	340.426	0.934	30	40	ECEB	
Cn1cnc2c1CCN(C(=O)C1(C#N)CC1)[C@H]2CN1CCOCC1	96084885	BYLQKMFNCXRNJA-AWEZNQCLSA-N	329.404	0.482	30	40	ECEB	
C=CC/N=C(\N)NCc1ccc(S(=O)(=O)N2CCOCC2)s1	58185371	VALVVHXOJLDNOO-UHFFFAOYSA-N	344.462	0.359	30	40	ECEB	
COC(=O)[C@]1(CC(=O)Cc2ccccc2)NC(=S)NC(=O)[C@H]1C#N	6385049	YGCLBJUSEDPSFQ-MLGOLLRUSA-N	345.380	0.244	30	40	ECEB	
COc1ccccc1N1CCN(C(=O)Cn2cnc(C#N)n2)CC1	12554562	FNKNCPRRCXGZQZ-UHFFFAOYSA-N	326.360	0.507	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CC(=O)NCC#Cc2ccccc2)C1=O	58331811	DJXSPQFOTYOBPQ-UHFFFAOYSA-N	325.324	0.131	30	40	ECEB	
CS(=O)(=O)N1CCC(Nc2ncnc3c2cnn3CCC#N)CC1	65552742	WZEYKVSUONAGJF-UHFFFAOYSA-N	349.420	0.576	30	40	ECEB	
N#Cc1ccnc(N2CCN(CC(=O)NCC(F)(F)F)CC2)c1	12984022	BCBOADYGKUALMK-UHFFFAOYSA-N	327.310	0.754	30	40	ECEB	
N#C[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)NC12CCCC2	13629816	QYKQESFVNTUJSB-CYBMUJFWSA-N	339.403	0.537	30	40	ECEB	
COc1cc(C#N)ccc1OCC(=O)NC[C@H]1CN2CCC[C@@H]2CO1	69456356	IZTGULYCSNXOAW-CABCVRRESA-N	345.399	0.925	30	40	ECEB	
NC(=S)N/N=C/c1c(N2CCCCC2)nc2ccccn2c1=O	5521828	NDFXCJHLOSKTMN-LICLKQGHSA-N	330.417	0.852	30	40	ECEB	
C=CCNC(=O)N1C[C@H]2CN(c3ccc4nnc(CC)n4n3)C[C@@H]2C1	1888876282	HXWMJRVQTWAJLN-CHWSQXEVSA-N	341.419	0.950	30	40	ECEB	
O=S(=O)(N=C1NCN(CCCO)CN1)c1ccc(Cl)cc1	30874872	NBNCTXKKRWLBLI-UHFFFAOYSA-N	332.813	0.177	30	40	ECEB	
CCS(=O)(=O)NCCCNS(=O)(=O)c1cccc(C#N)c1	51162496	JUVHUUAJHGSMMU-UHFFFAOYSA-N	331.419	0.166	30	40	ECEB	
CCNC(=O)COc1ccc(/C=N/N2CC(=O)NC2=O)cc1OC	24755172	AQNNORWAXBOCGS-REZTVBANSA-N	334.332	0.096	30	40	ECEB	
N#Cc1ncn(CC(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)n1	12743282	SGMQWNOFLUZEAQ-OAHLLOKOSA-N	340.387	0.167	30	40	ECEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCNC2=O)c1	60211984	INGMQSZOYVWKJC-CYBMUJFWSA-N	337.401	0.159	30	40	ECEB	
COC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(CC#N)CC2)c1	69416916	AWUDFBVMCMRHOC-UHFFFAOYSA-N	341.364	0.442	30	40	ECEB	
COc1nn(C)cc1C(=O)N1CCC[C@H](Oc2nccnc2C#N)C1	225483098	XBOKCNMLJRTWBF-NSHDSACASA-N	342.359	0.774	30	40	ECEB	
N#CN=C1NC2(c3ccccc3)NC(=NC#N)NC2(c2ccccc2)N1	523362	MTJDLAOHTQXWIG-UHFFFAOYSA-N	342.366	0.752	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)CCNc3ncccn3)CC2)c1	44936808	IEPSCJNLAXVSJG-UHFFFAOYSA-N	337.387	0.894	30	40	ECEB	
Cc1nc(C)n(C[C@H]2CCCN2CCC(=O)N(CC#N)CC#N)n1	69521276	UEKLPTNHEMVNQY-OAHLLOKOSA-N	329.408	0.625	30	40	ECEB	
CN(C(=O)CN1CC[C@@](O)(Cn2ccnn2)C1)C1(C#N)CCCCC1	585803751	ZFQWUXDELFCOCK-KRWDZBQOSA-N	346.435	0.400	30	40	ECEB	
C#CC[C@@H](CO)NS(=O)(=O)c1ccc(C#N)c(Br)c1	585115160	OWQLRXKRNIIJCI-JTQLQIEISA-N	343.202	0.983	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2C[C@H]3CCCN3C[C@@H]2C)CC1	91577565	URDBBOCUWCTXQY-KSZLIROESA-N	347.507	0.847	30	40	ECEB	
C#Cc1cccc(NC(=O)C(=O)NC[C@@H](C)CN2CCN(C)CC2)c1	96418150	UZXAAIKSYRXBQA-OAHLLOKOSA-N	342.443	0.606	30	40	ECEB	
C[C@]1(C#N)CCN(C(=O)C(=O)Nc2cnn(-c3ncccn3)c2)C1	595206961	CIYOXRFBEOQTJG-OAHLLOKOSA-N	325.332	0.363	30	40	ECEB	
Cc1cc(NC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)nn1CCC#N	594695995	HIXLOPYVEUUPHH-IAQYHMDHSA-N	333.348	0.670	30	40	ECEB	
CN(CCC#N)c1ccc(CNC[C@@H](O)CN2CCOCC2)cc1	23624941	WGLDVTZVGUSDGV-GOSISDBHSA-N	332.448	0.819	30	40	ECEB	
Cn1nccc1C1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	58308577	FTNWALUZZRANAH-UHFFFAOYSA-N	328.376	0.073	30	40	ECEB	
C#CCNC(=O)CCN/C(=N/CCCOCC)NCc1ccccn1	75583210	FCZOAJNYJVJIIU-UHFFFAOYSA-N	345.447	0.683	30	40	ECEB	
C=CCNC(=O)C1=CC(c2ccccc2OC)=NS(=O)(=O)N1C	20220009	WLABJSYRVLWYHA-UHFFFAOYSA-N	335.385	0.861	30	40	ECEB	
Cc1nc(CN2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)no1	71907826	PYQABHMNKHJCGX-MRXNPFEDSA-N	332.408	0.304	30	40	ECEB	
COc1ccc(CN2C[C@H](/C(O)=N/S(C)(=O)=O)CC2=O)cc1	96403224	QCRBYXVXEZAHJF-LLVKDONJSA-N	326.374	0.960	30	40	ECEB	
O=C(Cn1ccc(=O)[nH]c1=O)Nc1cccc(C#Cc2ccccn2)c1	32908717	QHUSSJLBPGHLDR-UHFFFAOYSA-N	346.346	0.970	30	40	ECEB	
C#CCN1CCN(C(=O)CN(C)[C@H](C(N)=O)c2cccc(F)c2)CC1	97212873	CXYDWYNKGPCUFC-KRWDZBQOSA-N	346.406	0.061	30	40	ECEB	
C#CCN1CCN(C(=O)[C@H](c2cccc(F)c2)N2CCOCC2)CC1	96426504	JINMGSXDLVAPQJ-SFHVURJKSA-N	345.418	0.976	30	40	ECEB	
N#Cc1c2n(c(=O)n(CCn3c(=O)oc4ccccc43)c1=O)CCC2	26044481	HTTIZWSSOGZSBW-UHFFFAOYSA-N	338.323	0.436	30	40	ECEB	
Cn1c(NCc2ccc(-c3ccn[nH]3)cc2)c(C#N)c(=O)n(C)c1=O	44943957	FMLHPTPZTLNDPG-UHFFFAOYSA-N	336.355	0.958	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)C[C@@H]2CCC[C@@H]2O)CC1	89266732	CLPGGWUBFSEBRY-ULQDDVLXSA-N	336.480	0.772	30	40	ECEB	
CN(C)c1c([N+](=O)[O-])cc(CCNOS(C)(=O)=O)cc1[N+](=O)[O-]	1569999070	NRNNSHCTHDUTTF-UHFFFAOYSA-N	348.337	0.592	30	40	ECEB	
CC(C)(CNC[C@H](O)COc1ccc(C#N)cc1)N1CCOCC1	22835629	SIMPRBKKHHMTBF-INIZCTEOSA-N	333.432	0.998	30	40	ECEB	
C=CCN1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101224933	XUOWZDVGVYVYKW-PAZYLZFVSA-N	332.403	0.134	30	40	ECEB	
Cc1cccc(C(=O)N2CC(n3cc(C#N)c(O)nc3=O)C2)c1F	530270666	QUBNUSIBDFDEFR-UHFFFAOYSA-N	328.303	0.965	30	40	ECEB	
O=S(=O)(N=C1NCN(C2CC2)CN1)c1cccc2nsnc12	40387406	BGDGWTXIJFPJLS-UHFFFAOYSA-N	338.418	0.308	30	40	ECEB	
CC(=O)O[C@]12[C@@H]3O[C@@H]3[C@@]3(CO3)[C@@]1(C)C[C@@H]1OC(=O)[C@@H]2[C@H]1C(C)(C)O	1077995427	RCDCUCSJAPPGHK-OFRRRXGRSA-N	338.356	0.177	30	40	ECEB	biogenic
CCc1ccc(OC[C@@H](O)Cn2c(=O)c(C#N)cn(CC)c2=O)cc1	28919888	LVJKMGXYWWJHGV-HNNXBMFYSA-N	343.383	0.904	30	40	ECEB	
C#CCCN1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1	58355928	OEDYZPRDJZQUSC-UHFFFAOYSA-N	349.456	0.523	30	40	ECEB	
Cc1noc(C)c1S(=O)(=O)N1CC[C@@H](Oc2nccnc2C#N)C1	225804669	XPRZXKXOXRFZNE-LLVKDONJSA-N	349.372	0.795	30	40	ECEB	
CNS(=O)(=O)c1cccc(S(=O)(=O)N(C)C[C@H](C)C#N)c1	65551003	MQJIVIGNACNTKB-SNVBAGLBSA-N	331.419	0.375	30	40	ECEB	
N#Cc1ccsc1NC(=O)CCN1CCO[C@@H](Cn2cncn2)C1	70011466	KVQDQQYOVMEXIJ-CYBMUJFWSA-N	346.416	0.941	30	40	ECEB	
C/N=C(/NCCNS(=O)(=O)c1cccc(Cl)c1)NC1CC1	75582781	LTUZKESJGWFINS-UHFFFAOYSA-N	330.841	0.946	30	40	ECEB	
CCCn1c(N/N=C/c2cccnc2)nc2c1c(=O)n(C)c(=O)n2C	4816206	BTMGXEZHUFTPKY-VCHYOVAHSA-N	341.375	0.685	30	40	ECEB	
C/N=C(/NCCN1CCN(C(C)=O)CC1)N1CCc2ccccc2C1	69704298	HSQZDBKWGDBDMC-UHFFFAOYSA-N	343.475	0.784	30	40	ECEB	
N#Cc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@]2(C2OCCO2)O1	409297488	KSQRPYPPJJFMDB-KYZVSKTDSA-N	338.319	0.744	30	40	ECEB	
COc1ccc([C@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)c(OC)c1	55220685	RABNCHVJFDEXSF-NUEKZKHPSA-N	340.339	0.892	30	40	ECEB	
C=CCN(C)CCN(CC)C(=O)c1ccc(S(=O)(=O)NC)nc1	576099542	ADZRDMAEYKWZOL-UHFFFAOYSA-N	340.449	0.570	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCOC3(CCC3)C2)CC1	104354968	CKWHMZANFWUTAB-INIZCTEOSA-N	334.464	0.934	30	40	ECEB	
C[C@@H](O)CNC(=O)C(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2	6755202	GPBQBRJDKKUVAG-MRVPVSSYSA-N	337.401	0.907	30	40	ECEB	
COC(=O)[C@H](O)C1CCN(CC(=O)NC2(C#N)CCCCC2)CC1	89396127	NDXABRCDCRFXEO-OAHLLOKOSA-N	337.420	0.575	30	40	ECEB	
COc1cc(/C=N\Nc2nnc(C)n2N)cc(OC)c1OC(C)=O	408977341	VMHPSXHBBZJDAR-APSNUPSMSA-N	334.336	0.689	30	40	ECEB	
CN1N=C(/C(O)=N/S(=O)(=O)N2CCc3ccccc32)CCC1=O	78556631	GMHFCNNQFCUYRW-UHFFFAOYSA-N	336.373	0.859	30	40	ECEB	
N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(C=O)CC3)c2c1	40267948	GSQLIIMGJYENBB-INIZCTEOSA-N	342.355	0.970	30	40	ECEB	
N#C[C@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)C1CC1	108833670	LFBAVSKWTHSFOW-KSSFIOAISA-N	338.367	0.798	30	40	ECEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCc2nccn2C)cc1	65523583	SZZJQNQPSXVXPC-UHFFFAOYSA-N	334.401	0.814	30	40	ECEB	
O=C(O)CCNC(=O)C[C@@H]1S/C(=N/c2ccc(O)cc2)NC1=O	8418969	QJVWNENZVKBHQZ-JTQLQIEISA-N	337.357	0.592	30	40	ECEB	
CS(=O)(=O)CCN1CCN(C(=O)C2(C#N)CCCCC2)CC1	71889081	IFTSEEQGYFTVEP-UHFFFAOYSA-N	327.450	0.649	30	40	ECEB	
Cc1oc(NC(=O)CN2CCO[C@H](Cn3cncn3)C2)c(C#N)c1C	71876552	BPMRMBLLGGQLDV-ZDUSSCGKSA-N	344.375	0.699	30	40	ECEB	
CCOC(=O)COCCN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O	95964790	NXBJUQDJDQTGQL-QGZVFWFLSA-N	345.355	0.905	30	40	ECEB	
NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2/C=N/n2cnnc2)CC1	59488599	ZYVBAJXSSUWLQC-UFWORHAWSA-N	343.347	0.770	30	40	ECEB	
CN(CCCNc1c(C#N)c(=O)n(C)c(=O)n1C)Cc1ccccc1	48333105	GRXLLSQJEDQLHO-UHFFFAOYSA-N	341.415	0.890	30	40	ECEB	
N#CCN1CCN(C(=O)[C@H]2CN(Cc3ccccc3)CCO2)CC1	73099769	UQBJXPVIYPJFDF-QGZVFWFLSA-N	328.416	0.555	30	40	ECEB	
CCO[C@@H]1C[C@H](O)C12CCN(/C(O)=N/Cc1ncnn1CC)CC2	330031043	SMQCOYMSCBKCSL-QWHCGFSZSA-N	337.424	0.964	30	40	ECEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	17043571	IYZUQDVUWLVBFI-LFPJIICWSA-N	340.426	0.934	30	40	ECEB	
CCn1cc(C#N)c(=O)n(C[C@@H](O)COc2ccc(F)cc2)c1=O	28919898	DDKKKGRYWVTHNX-CYBMUJFWSA-N	333.319	0.481	30	40	ECEB	
N#Cc1ncn(CC(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2=O)n1	95427263	FUTJGHWBMKTYMA-LBPRGKRZSA-N	344.762	0.725	30	40	ECEB	
Cn1c(=O)c2c(-c3ccc(F)cc3)c(C#N)c(N)nc2n(C)c1=O	19804967	OUSLRIPVTGPUBD-UHFFFAOYSA-N	325.303	0.892	30	40	ECEB	
C#CC[C@H](NC(=O)c1cnn2cc(Br)cnc12)C(N)=O	91695410	ZOPVUHUAMQNOBE-VIFPVBQESA-N	336.149	0.099	30	40	ECEB	
COC(=O)[C@@]1([C@@H]2CCCCCCC2=O)NC(=S)NC(=O)[C@H]1C#N	6384920	FZNROJQLSKMTSQ-FCHSOHFDSA-N	337.401	0.582	30	40	ECEB	
CCS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1	52115851	IACBPPZCFPEFMK-UHFFFAOYSA-N	343.430	0.214	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CCn2cnc3ccsc3c2=O)c1=O	71922131	TYKNRLDQEBUDEP-UHFFFAOYSA-N	343.368	0.373	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(C(=O)c3ncc(OC)cn3)CC[C@H]2C1	1565549856	HCFZMIWGUQBBMR-DZGCQCFKSA-N	332.404	0.834	30	40	ECEB	
Cn1c(=O)c2nc(Br)n(CCCC#N)c2n(C)c1=O	40497235	OMPWLHZNVCBZON-UHFFFAOYSA-N	326.154	0.500	30	40	ECEB	
CC(C)[C@](C)(C#N)NC(=O)CN1CCC[C@H](NS(C)(=O)=O)C1	58428754	ABBXTEAKZYLGMA-JSGCOSHPSA-N	330.454	0.054	30	40	ECEB	
COCCN/C(=N/C1CC1)NCCNC(=O)c1cccc(OC)c1	89414070	BVFBFLFXHSPSRU-UHFFFAOYSA-N	334.420	0.769	30	40	ECEB	
N#Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](C5OCCO5)(O4)[C@@H]3C2=O)cc1	409298913	QFFDLPLNIGRAPD-ZUMXRPEOSA-N	338.319	0.744	30	40	ECEB	
CN1CCN(CCn2cc(C#N)c(O)nc2=O)[C@H](c2ccccc2)C1	48279970	WBTUVMQKPLFUJG-INIZCTEOSA-N	339.399	0.809	30	40	ECEB	
C#CCN1CCC(C(=O)NCCNC(=O)Cc2cccc(F)c2)CC1	65403063	SDNUJRCMRPDTSW-UHFFFAOYSA-N	345.418	0.946	30	40	ECEB	
C=C1C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@H]1C)[C@H]23	61953208	WRPOYLQBTYIKSB-RLVHMSMYSA-N	349.383	0.182	30	40	ECEB	
CCCCCCCCCCCCNC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	222095816	OBCUVDZSNDPSHI-XLAORIBOSA-N	349.512	0.933	30	40	ECEB	
N#Cc1cccnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1	95999607	JHGAOOXOGKGGBB-AWEZNQCLSA-N	336.417	0.584	30	40	ECEB	
COC(=O)[C@]1(CC(=O)c2ccccn2)N=C(S)NC(=O)[C@@H]1C#N	6385089	STBZXTSHHVPVFP-RMLUDKJBSA-N	332.341	0.122	30	40	ECEB	
C=CCN=C(NCC(=O)NC(C)(C)C)NCC(=O)NC(C)(C)C	95397672	AWZPDNOJZQHFSU-UHFFFAOYSA-N	325.457	0.537	30	40	ECEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1	4804817	RMWKMMUSFZVFMX-RQJABVFESA-N	344.385	0.938	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccnc(OCC)c2)C1=O	65610289	GYTHZGHVIYMKMV-UHFFFAOYSA-N	346.343	0.073	30	40	ECEB	
CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccncc1)CC2	96050090	CKDDBHVZCFYQIU-UHFFFAOYSA-N	327.388	0.354	30	40	ECEB	
C#Cc1cccc(N(C)C(=O)C(=O)NCCN2C[C@H](C)O[C@H](C)C2)c1	69487492	JYIGOKXEMHLASP-GASCZTMLSA-N	343.427	0.856	30	40	ECEB	
CSc1ccc(S(=O)(=O)NCC(=O)OCC#N)cc1[N+](=O)[O-]	9592456	CDJSZSURQGXYNI-UHFFFAOYSA-N	345.358	0.662	30	40	ECEB	
Cc1ccc(S(=O)(=O)/N=C(\O)N[C@H](CC(=O)O)C(=O)O)cc1	31901228	XCCCHWVAGMKVEQ-SECBINFHSA-N	330.318	0.115	30	40	ECEB	
O=C(O)C#C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1	1615570856	ASFFIYCJNKHSPO-LLVKDONJSA-N	337.353	0.874	30	40	ECEB	
COc1ccc(CCNC(=O)C(=O)Nc2[nH]ncc2C#N)cc1OC	12323809	JTWHLXBKFAGVQX-UHFFFAOYSA-N	343.343	0.596	30	40	ECEB	
CN1CCC(C#N)(NC(=O)[C@@H]2CN(Cc3ccccc3)CCO2)CC1	78869869	MQSIFOQXNYLADN-KRWDZBQOSA-N	342.443	0.992	30	40	ECEB	
C=CCNC(=O)CN1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1	95946775	RHJDMRFWMWKDAA-UHFFFAOYSA-N	348.447	0.183	30	40	ECEB	
Cn1nccc1CNC(=O)N1CCN(c2ccc(C#N)cn2)CC1	50099811	TVHFPLAVPSRDNF-UHFFFAOYSA-N	325.376	0.719	30	40	ECEB	
C=CCN1C(=O)c2ccccc2N[C@H]1c1cn(C)c(=O)n(C)c1=O	12545522	IEOZTPNLESXMGB-CQSZACIVSA-N	326.356	0.837	30	40	ECEB	
CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1cnc(C#N)n1	14143668	FBCMDAVPEXCTTC-UHFFFAOYSA-N	332.751	0.900	30	40	ECEB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CC[C@@H](O)C2)CC1	97230964	YYOIKQBRHFRSLR-SJORKVTESA-N	346.406	0.601	30	40	ECEB	
N#Cc1ccc(CCC(=O)N2CC[C@](O)(Cn3ccnn3)C2)cc1	585795662	UATOHFMNHFBEDE-QGZVFWFLSA-N	325.372	0.746	30	40	ECEB	
N#Cc1nccnc1N1CCN(c2ccc(-n3cccn3)nn2)CC1	1889147617	XFNRAOSHYZDMCR-UHFFFAOYSA-N	333.359	0.651	30	40	ECEB	
CC1(C)Cc2ccccc2/C(=C(/C(=O)C(N)=O)C(=O)N2CCCC2)N1	4685907	BASRANXDMAZXHS-CCEZHUSRSA-N	341.411	0.999	30	40	ECEB	
O=C1OCC(CO)(CO)N/C1=N/Nc1ccccc1Br	3169980	LQOWACQKUBRBJW-UHFFFAOYSA-N	344.165	0.044	30	40	ECEB	
CC(=O)NC1=C(N[C@@H]2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O	23653782	ZPKLGZLJWFSQNN-SNVBAGLBSA-N	348.380	0.190	30	40	ECEB	
C[C@@]1(c2ccco2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O	14139056	KTYZJCGTMWAOCY-HNNXBMFYSA-N	330.344	0.999	30	40	ECEB	
COC(=O)[C@@H](O)C1CCN(CC(=O)NC2(C#N)CCCCC2)CC1	89396129	NDXABRCDCRFXEO-HNNXBMFYSA-N	337.420	0.575	30	40	ECEB	
C#CCN(C)Cc1nc(C2(O)CCN(C(=O)COC)CC2)cs1	225471159	GSLWBMTZOYGSQF-UHFFFAOYSA-N	337.445	0.665	30	40	ECEB	biogenic,in-vitro
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncccn2)CC1	7376247	DGCZLPBPHWIYHL-UHFFFAOYSA-N	329.385	0.859	30	40	ECEB	
CS(=O)(=O)N[C@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H]2CCCO[C@H]12	107206857	NDLJBDJWYWAGJT-RRFJBIMHSA-N	349.412	0.479	30	40	ECEB	
COCCN(C)S(=O)(=O)NCCNc1cccc(F)c1C#N	69870230	IIOVONFITFWFGJ-UHFFFAOYSA-N	330.385	0.522	30	40	ECEB	
CC1=C(NN=C2C(=O)NC(=O)NC2=O)C(=O)[C@@H](c2ccccc2)[C@@H]1C	1554504451	UPTWGYWBNAXYTC-LDYMZIIASA-N	340.339	0.575	30	40	ECEB	
C=CCOc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1	33330759	BDGYYTUIKNISPC-UHFFFAOYSA-N	337.357	0.737	30	40	ECEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	4812860	FHEAHEWSZGLKNP-RQZCQDPDSA-N	342.359	0.425	30	40	ECEB	
C#CCOc1ccc(CCNC(=O)N2CCS(=O)(=O)CC2)cc1	71803960	HYJQKCPUQXZOGW-UHFFFAOYSA-N	336.413	0.681	30	40	ECEB	
CN(CCC#N)C(=O)CN1CCN(C[C@@H](O)c2ccccc2)CC1	69625468	AIFJDYTUUNCFHQ-QGZVFWFLSA-N	330.432	0.710	30	40	ECEB	
Cc1nc(C)n(C[C@@H]2CN(CC(=O)N(C)C(C)(C)C#N)CCO2)n1	72253447	HYDRBDXVBMMTFW-AWEZNQCLSA-N	334.424	0.356	30	40	ECEB	
Cc1cc(/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(Cl)cc1Cl	255190004	UIMVECQHTDXIKG-NDSOCWAQSA-N	338.187	0.440	30	40	ECEB	
CNC(=O)[C@]1(COC)CCCN1C(=O)c1ncc(C#N)cc1Cl	591666332	XINGDOKFJUKLEC-OAHLLOKOSA-N	336.779	0.974	30	40	ECEB	
COc1ccc([C@H]2[C@]3(C#N)C4(N=C(N)[C@@]23C#N)OCCO4)c(OC)c1	103010425	RABNCHVJFDEXSF-BMFZPTHFSA-N	340.339	0.892	30	40	ECEB	
C=CC[S@@](=O)C[C@@H](O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	104277391	LWKOLMADZLFMAF-NIUAMNACSA-N	336.457	0.563	30	40	ECEB	
COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN(C(=O)OC(C)(C)C)C1	1857794420	BIYOJNIHAFJNLA-NXEZZACHSA-N	337.394	0.761	30	40	ECEB	
CC(=O)N1CCC[C@@H](C(=O)N2CCN(c3cc(C#N)ccn3)CC2)C1	43483118	NBORAHUREUGKDC-MRXNPFEDSA-N	341.415	0.860	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(C)cc2)c1=O	8754695	BODDDRAEPITNBS-UHFFFAOYSA-N	340.383	0.869	30	40	ECEB	
CN(C)c1ncnc2c1CN(CC(=O)N[C@](C)(C#N)C1CC1)CC2	65463314	YBYGSSWWCHNUDX-QGZVFWFLSA-N	328.420	0.709	30	40	ECEB	
C=CCN1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	5563218	XUOWZDVGVYVYKW-APAFNLKXSA-N	332.403	0.134	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(C[C@H](O)COCc2ccccc2)c1=O	31560458	GFDJKVDOEJMJBS-INIZCTEOSA-N	341.367	0.794	30	40	ECEB	
N#Cc1ccc(N2C(=O)[C@H]3NN=C(C(=O)c4cnccn4)[C@@H]3C2=O)cc1	101363284	BYHZHBASVVATNA-JSGCOSHPSA-N	346.306	0.048	30	40	ECEB	
COc1cc(C(=O)N(CC#N)CC#N)cc(Cl)c1OCC(N)=O	58186302	YQXHSOAEFULNQR-UHFFFAOYSA-N	336.735	0.702	30	40	ECEB	
COc1ccccc1NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	29750044	BNQCQWXLZRSJQF-UHFFFAOYSA-N	340.339	0.864	30	40	ECEB	
CN(C)CCn1cc(NC(=O)CN(C)c2ccc(C#N)cn2)cn1	69513674	NWRUZDPEXZIGFE-UHFFFAOYSA-N	327.392	0.786	30	40	ECEB	
O=C1NC(=S)N=C(O)/C1=N\Nc1cc2c(cc1[N+](=O)[O-])OCO2	3897650	CHSPZGXRMZCTKO-UHFFFAOYSA-N	337.273	0.463	30	40	ECEB	
CC(C)CCc1noc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n1	71828101	UXTSEFJOTQCILN-UHFFFAOYSA-N	329.360	0.848	30	40	ECEB	
CC(=O)NC[C@@H]1CN(C(=O)COc2ccc(CC#N)cc2)CCO1	84753061	WVQOOEZYYRZLKA-MRXNPFEDSA-N	331.372	0.495	30	40	ECEB	
N#Cc1ncn(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)n1	12981823	TVWUCTFBZKMISB-ZDUSSCGKSA-N	345.384	0.370	30	40	ECEB	
N#Cc1ccc(OC[C@@H](O)CN2CCO[C@H](Cn3cncn3)C2)cc1	69809274	KULUTYXXNHMINH-RDJZCZTQSA-N	343.387	0.290	30	40	ECEB	
CS(=O)(=O)N=S1(=O)CCN(Cc2cccc(C#N)c2)CC1	585086517	YGJZNEKHSWBHTH-UHFFFAOYSA-N	327.431	0.801	30	40	ECEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@H]1CCS(=O)(=O)C1	44907119	DQWFJFQXFDTLSI-ZDUSSCGKSA-N	338.433	0.650	30	40	ECEB	
C=CCNC(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O	9690845	GALRMNABYFVOAA-AWEZNQCLSA-N	326.356	0.933	30	40	ECEB	
COc1ccc(CCN2C[C@@H](C(=O)NCC#N)CC2=O)cc1OC	69841694	FAXKOEFXZVQKCC-ZDUSSCGKSA-N	331.372	0.735	30	40	ECEB	
Cc1ccc(S(=O)(=O)N=C2NCN(C[C@@H]3CCCO3)CN2)cc1	19325442	YDEPMJJQTLGDET-ZDUSSCGKSA-N	338.433	0.629	30	40	ECEB	
N#CCN1CCN(C(=O)[C@@H]2CN(Cc3ccccc3)CCO2)CC1	73099766	UQBJXPVIYPJFDF-KRWDZBQOSA-N	328.416	0.555	30	40	ECEB	
C=CCN1CCN(C)C2(CCN(S(=O)(=O)C3CC3)CC2)C1=O	96050074	FVGWTMFWRFILFD-UHFFFAOYSA-N	327.450	0.273	30	40	ECEB	
C[C@](C#N)(NC(=O)CN1CCO[C@H](CNc2cccnn2)C1)C1CC1	78893498	NNMSTGPDXIAQLB-RHSMWYFYSA-N	344.419	0.398	30	40	ECEB	
N#Cc1cccnc1NCCNC(=O)c1ccnc(-n2cncn2)c1	53810224	FEGMVKAWMUVDKW-UHFFFAOYSA-N	334.343	0.771	30	40	ECEB	
CC/N=C(/NCCc1cnn(C)c1C)NC[C@H](C)N1CCN(C)CC1	97022024	ZUNWQNSFTOBEKZ-HNNXBMFYSA-N	349.527	0.462	30	40	ECEB	
CCNC(=O)[C@H](C#N)c1nnc(N2CCOCC2)n1-c1ccccc1	95455125	ZMNUVPZMEQOEGW-CQSZACIVSA-N	340.387	0.847	30	40	ECEB	
CN(Cc1ccco1)C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	48324627	MZCAXRJRPIUZPU-UHFFFAOYSA-N	328.328	0.468	30	40	ECEB	
CCN(C[C@H]1COc2ccccc2O1)C(=O)Cn1cnc(C#N)n1	21914823	BZWCAHJXHHUCTM-LBPRGKRZSA-N	327.344	0.838	30	40	ECEB	
CN(C)C(=O)CN1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1	247950641	BVMZTZFEHBCOKC-JYJNAYRXSA-N	344.415	0.757	30	40	ECEB	
C[C@H](C(=O)NC1CC1)N1CCN(CC(=O)N(C)C(C)(C)C#N)CC1	24243514	ICUDMLCFMKEAGN-CYBMUJFWSA-N	335.452	0.032	30	40	ECEB	
C#CC[C@H](NC(=O)Nc1ccccc1N1CCN(C)CC1)C(N)=O	95467226	YNEVPKVKLWDPLD-AWEZNQCLSA-N	329.404	0.437	30	40	ECEB	
N#Cc1ccnc(N2CCO[C@@H](C(=O)N3CCC(F)(F)CC3)C2)n1	2086928085	VQSIYEARNVQCMA-GFCCVEGCSA-N	337.330	0.811	30	40	ECEB	
C=CCN1CCO[C@@H]2CN(C(=O)Cn3ccccc3=O)CC[C@@H]2C1	1565550481	BJNKMOBIFYQZEG-HZPDHXFCSA-N	331.416	0.584	30	40	ECEB	
CCN1C(=O)[C@@H]2[C@H]3O[C@@H]([C@H]4ON=C(c5ccc(C#N)cc5)[C@H]34)[C@@H]2C1=O	103421255	YRDYEXLCOMUXMQ-ONSZXBOBSA-N	337.335	0.679	30	40	ECEB	
N#Cc1ncn(CC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)n1	12743286	SGMQWNOFLUZEAQ-HNNXBMFYSA-N	340.387	0.167	30	40	ECEB	
CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cn(CCO)c1=O	202757127	JJWPLYXBRMTPJA-UHFFFAOYSA-N	337.181	0.317	30	40	ECEB	
CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)NO	4270218	KZOPACKPBAQKCZ-UHFFFAOYSA-N	341.418	0.887	30	40	ECEB	
C=CCNC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408702804	CYLQQPBXIHVWFS-LLVKDONJSA-N	340.401	0.915	30	40	ECEB	
CC1=NN(c2ccccc2)C(=O)/C1=C\N/N=C(\N)c1nonc1N	16160625	DOLUOMPINKMRQR-YFHOEESVSA-N	326.320	0.168	30	40	ECEB	
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1CCNc1ncccn1	218430448	CIVJAGXPSHLZQN-UHFFFAOYSA-N	335.371	0.977	30	40	ECEB	
COC(=O)C1=C(C(C)=O)[C@H](c2ccc(N(C)C)cc2)n2nnnc2N1	6363231	NBUGTBBOEKVBBN-AWEZNQCLSA-N	342.359	0.770	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)NCCc2cccs2)c1=O	10854369	WWGDIKBWGDQLLC-UHFFFAOYSA-N	332.385	0.322	30	40	ECEB	
N#CCCN(CCC#N)CNC(=O)NCN(CCC#N)CCC#N	31670213	VVXZTZUADRNEJL-UHFFFAOYSA-N	330.396	0.459	30	40	ECEB	
O=C1CN(/C(O)=N/C[C@@H]2CCCS(=O)(=O)C2)CN1CC1CC1	329409034	BLNKLCLIKWIZTD-LBPRGKRZSA-N	329.422	0.237	30	40	ECEB	
N#CCc1ccc(OCC(=O)NC2CCN(CC(N)=O)CC2)cc1	71828346	YTBXTRYXDRAWGT-UHFFFAOYSA-N	330.388	0.197	30	40	ECEB	
CC(C)(C)C(=O)N1CCC[C@@H](C(=O)[C@@H](C#N)C(=O)N2CCOCC2)C1	100827994	VKLGFBMPOMEJGF-ZIAGYGMSSA-N	349.431	0.839	30	40	ECEB	
CN(C)C(=O)c1ccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1	42633270	ATRZQQDLHZUUMT-UHFFFAOYSA-N	341.371	0.270	30	40	ECEB	
Cc1cc(C(=O)NC2CCN(CC(=O)N(C)CCC#N)CC2)no1	58209893	ZPPHDJCEFBWKHB-UHFFFAOYSA-N	333.392	0.549	30	40	ECEB	
Cn1c(N[C@H]2CCN(Cc3ccccc3)C2)c(C#N)c(=O)n(C)c1=O	14166617	FXBKDXQQZDDIIL-AWEZNQCLSA-N	339.399	0.642	30	40	ECEB	
Cc1ccc(NC(=O)Cn2c(=O)c(C#N)c(C)n(C)c2=O)c(C)c1	585133005	MFHJFWRXNFHGHN-UHFFFAOYSA-N	326.356	0.983	30	40	ECEB	
CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	4559700	KTHHWKXNOVHRSE-SDSIWUNFSA-N	335.424	0.822	30	40	ECEB	
COc1nc(N/N=C/c2ccc(O)cc2)nc(N2CCOCC2)n1	4713062	YBMHMIBXQLXYBS-MHWRWJLKSA-N	330.348	0.868	30	40	ECEB	
COCC/C(N)=N\OCC(=O)NCCc1ccc(OC)c(OC)c1	58107744	XWNYOCAEGLJVOG-UHFFFAOYSA-N	339.392	0.688	30	40	ECEB	
O=C(C#Cc1ccccc1)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1	81650414	YFUQEJKZPOGHJZ-IRXDYDNUSA-N	346.452	0.806	30	40	ECEB	
CN1CCN(CCNC(=O)C(=O)Nc2ccc(Cl)c(C#N)c2)CC1	70007271	PSWMVJNKEBTHBZ-UHFFFAOYSA-N	349.822	0.514	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)NC[C@H](O)C2CC2)c(NCCO)c1	1615046435	CVWYGIGACGTNCH-ZDUSSCGKSA-N	325.390	0.012	30	40	ECEB	
C#CCNC(=O)CNC(=O)C1CCN(c2ccc(Cl)cn2)CC1	50662932	DYHPKXYHTHVEJV-UHFFFAOYSA-N	334.807	0.817	30	40	ECEB	
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCCN(C)CC2)c1	95364789	OGHOCSDEGXPURN-UHFFFAOYSA-N	337.445	0.929	30	40	ECEB	
C#Cc1cccc(NC(=O)C(=O)NC[C@@H](c2cnn(C)c2)N(C)C)c1	96410777	KAGJYPILSCDWTL-INIZCTEOSA-N	339.399	0.759	30	40	ECEB	
C=CCNC(=O)CN1CCN([C@@H](C(=O)OC)c2ccc(F)cc2)CC1	58342690	OWXFFEDQLXDDAZ-QGZVFWFLSA-N	349.406	0.960	30	40	ECEB	
C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](CNc2ccc(C#N)cn2)C1	65512560	UCPDMSKQBCJBPZ-GOEBONIOSA-N	343.431	0.934	30	40	ECEB	
COCCn1cnc2c(c1=O)OCCN(C(=O)C1(C#N)CCCC1)C2	1565555716	OKNASRNDAJPANQ-UHFFFAOYSA-N	346.387	0.695	30	40	ECEB	
C=CCn1c(=O)c(C(=O)NCCO)c(O)c2cc(OC)c(OC)cc21	100643330	ZGLUFHGUJFFVJD-UHFFFAOYSA-N	348.355	0.632	30	40	ECEB	
CCNC(=O)c1ccc(C/N=C(/NC)NCCN2CCOCC2)cc1	72272447	OYYAXQPXXNOEOX-UHFFFAOYSA-N	347.463	0.434	30	40	ECEB	
CCc1nc(CN(C)[C@H]2CCN(CCn3cc(C#N)cn3)C2)no1	78891427	SPJLXSHEBAPNRY-AWEZNQCLSA-N	329.408	0.906	30	40	ECEB	
C[C@H](C(=O)N1CCOCC1)N1CC[C@H](CNc2ccc(C#N)cn2)C1	65512562	UCPDMSKQBCJBPZ-GDBMZVCRSA-N	343.431	0.934	30	40	ECEB	
N#Cc1ncn(CC(=O)N2CCN(Cc3ccccc3F)CC2)n1	14144162	LURWPADMYUOXSS-UHFFFAOYSA-N	328.351	0.633	30	40	ECEB	
N#Cc1ccc(CN2CCN(C(=O)CN3CCCC3=O)CC2)cc1	71892338	JXMCQDPQLDFMEE-UHFFFAOYSA-N	326.400	0.825	30	40	ECEB	
C=CCNC(=O)[C@H]1C[C@@H](c2ccc(F)cc2)NS(=O)(=O)N1C	12129796	RPNWMPVQGWWHLS-QWHCGFSZSA-N	327.381	0.708	30	40	ECEB	
CSc1ncc(C#N)c(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1	1889111423	AJMBIDLFEKAUNU-GFCCVEGCSA-N	349.416	0.134	30	40	ECEB	
N#Cc1cc(F)ccc1CN1CCC[C@@H](CNS(N)(=O)=O)C1	69743206	GMAUMFDZABUPTA-NSHDSACASA-N	326.397	0.702	30	40	ECEB	
CC/N=C(/NCc1noc(C)n1)N[C@@H]1CCCN(c2cnn(C)c2)C1	88964879	BRAMHADGBDEVLY-CYBMUJFWSA-N	346.439	0.836	30	40	ECEB	
CCN(CCC#N)C(=O)CN1C[C@@H](N2CCN(C(C)=O)CC2)[C@H](C)C1	76055199	MEWXNCJWENCFFB-NVXWUHKLSA-N	349.479	0.233	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@H]3[C@@H]2C(N)=O)cc1F	589908941	JKELHMRYNDFPKR-VHRBIJSZSA-N	337.376	0.972	30	40	ECEB	
Cc1nn(CC(=O)N2CCO[C@H]3CCCC[C@@H]32)c(=O)c(C#N)c1C	53595005	VIYSGSAVPIUESI-GJZGRUSLSA-N	330.388	0.902	30	40	ECEB	
COC(=O)[C@@]1(CC(=O)c2ccc(F)cc2)NC(=S)NC(=O)[C@@H]1C#N	6384933	LLULBPPJXYYODX-BONVTDFDSA-N	349.343	0.454	30	40	ECEB	
O=C1Nc2ccccc2/C1=N\NC(=S)NCCCN1CCOCC1	25357035	HOLYNCVDEKTRHW-UHFFFAOYSA-N	347.444	0.529	30	40	ECEB	
N#Cc1c2n(c(=O)n(C[C@H](O)COc3ccccc3)c1=O)CCC2	25464066	YDNFKKMLPSWTRT-LBPRGKRZSA-N	327.340	0.268	30	40	ECEB	
Cn1c(N2CCN(c3ccccc3F)CC2)c(C#N)c(=O)n(C)c1=O	11490475	OMBVEMDATLCJBY-UHFFFAOYSA-N	343.362	0.421	30	40	ECEB	
CCOCCCn1c(=C(C#N)C#N)s/c(=C\c2ccccn2)c1=O	96793360	DJQFWWQBSNVMCC-GDNBJRDFSA-N	340.408	0.758	30	40	ECEB	
COCc1cn([C@@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nn1	585149615	CCGYVXRGSABEIU-CQSZACIVSA-N	347.400	0.932	30	40	ECEB	
N#Cc1cc(NC(=O)N2CCN(C3CC3)[C@H](C(N)=O)C2)ccc1F	1616034313	BKMQQPPPMGKSBO-AWEZNQCLSA-N	331.351	0.863	30	40	ECEB	
C[C@H](/N=C(/NCCS(C)(=O)=O)NCc1ccco1)[C@H]1CCCO1	78751765	BZFCGEXVUKSKGM-GXTWGEPZSA-N	343.449	0.927	30	40	ECEB	
Cn1c(NCc2ccn(-c3ccccc3)n2)c(C#N)c(=O)n(C)c1=O	44977127	JUXHNKXYOPVSSY-UHFFFAOYSA-N	336.355	0.753	30	40	ECEB	
Cn1cc(N2CC[C@@H](NS(=O)(=O)c3ccc(F)c(C#N)c3)C2)cn1	71910789	ZUTWUSFWOAQWFC-GFCCVEGCSA-N	349.391	0.988	30	40	ECEB	
CN(CCCOCc1ccccc1)c1c(C#N)c(=O)n(C)c(=O)n1C	225580249	FZFFXIMRFJOXDY-UHFFFAOYSA-N	342.399	0.999	30	40	ECEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](CCO)C(F)F)c1	585087818	UNCUAKVDNCRSCK-LBPRGKRZSA-N	348.371	0.897	30	40	ECEB	
C=CCN1CCN(C)C(=O)[C@]12CCN(C(=O)CCc1cncnc1)C2	1614947781	NIISMCCQKHOTBG-GOSISDBHSA-N	343.431	0.340	30	40	ECEB	
C[C@@H]1CN(CC(=O)N[C@](C)(C#N)C2CC2)CCN1Cc1nccn1C	106660173	WHQMDJRAJUCHHP-RDTXWAMCSA-N	344.463	0.735	30	40	ECEB	
COC(=O)[C@]1(CC(=O)Cc2ccccc2)NC(=S)NC(=O)[C@@H]1C#N	6385075	YGCLBJUSEDPSFQ-BLLLJJGKSA-N	345.380	0.244	30	40	ECEB	
CC1CCC(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)CC1	29750214	QUHIMRRLTNQSIS-UHFFFAOYSA-N	330.388	0.911	30	40	ECEB	
C[C@H]1CN(C)CCN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1	89938043	UCMSUIKXKJOZKA-ZDUSSCGKSA-N	335.429	0.636	30	40	ECEB	
COCCOc1ccc(C#N)cc1NC(=O)N1CCO[C@@H](C(=O)O)C1	591353864	MHMTXFDTOXTMFK-CQSZACIVSA-N	349.343	0.901	30	40	ECEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(C(C)C)CN2)cc1	19330254	NQXIBIIDCXBRRZ-UHFFFAOYSA-N	339.421	0.508	30	40	ECEB	
CC(C)[C@@H](C(=O)ON1C(=O)CCC1=O)N1C(=O)c2ccccc2C1=O	114927	YHZGLLXSABPGMO-AWEZNQCLSA-N	344.323	0.914	30	40	ECEB	
CN1CCN(CCn2cc(C#N)c(=O)[nH]c2=O)[C@@H](c2ccccc2)C1	106114289	WBTUVMQKPLFUJG-MRXNPFEDSA-N	339.399	0.397	30	40	ECEB	
CC(=O)N1CCC[C@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1	65534562	VIDOLGQZKKRACX-INIZCTEOSA-N	341.415	0.860	30	40	ECEB	
CC(=O)NCCC(=O)[C@@H](C#N)c1nc(N)nc(Nc2ccccc2)n1	72271106	PCMXYGBQMZQTMI-GFCCVEGCSA-N	339.359	0.900	30	40	ECEB	
CN1C[C@@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)Cc2ccccc21	585132811	XANIAPGLKAESQS-LBPRGKRZSA-N	325.372	0.429	30	40	ECEB	
CN(C)CCCCCCN(C)CCCNCCCNC(=O)/C=N/O	575443662	XRQOYQFSICIAOA-CAPFRKAQSA-N	343.516	0.986	30	40	ECEB	
CCN1CCO[C@@H](CN=c2cc[nH]cc2C#N)[C@@H]1c1cnn(C)c1	596449351	FNZAALNWLTZTNF-IRXDYDNUSA-N	326.404	0.983	30	40	ECEB	
COc1cccc(C[C@@H]2C(=O)N/C(=N\C(C)=O)N2C)c1OC(C)=O	5602237	CFGQXVNKVHFFIC-GFCCVEGCSA-N	333.344	0.496	30	40	ECEB	
CN1CCN(C[C@@H](O)CN(C)C(=O)NCC#Cc2ccccc2)CC1	89382672	KSMIZPSSBNARTM-SFHVURJKSA-N	344.459	0.288	30	40	ECEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1	4804819	RMWKMMUSFZVFMX-SYQHCUMBSA-N	344.385	0.938	30	40	ECEB	
C/C(=C\C(=O)c1c(O)c2ccccc2n(C)c1=O)N[C@@H](O)[C@H](C)O	101153896	ORKLWASKKDKZBA-UJIPLKDISA-N	332.356	0.619	30	40	ECEB	
Cc1nnc(N2CCN(C(=O)CNc3ccc(C#N)cc3)CC2)n1C	585126512	AYZZAJWTTIHRQL-UHFFFAOYSA-N	339.403	0.756	30	40	ECEB	
C[C@@H]1CO[C@@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccc5c(c4)OCO5)[C@@]23C#N)O1	19933438	MEADOLBGZCLPDE-NJVGPLPDSA-N	338.323	0.992	30	40	ECEB	
CC(=O)Oc1ccc([C@@H](O)CN(C)OC(C)=O)cc1OC(C)=O	1584650	XJKIPTWOVGPVGY-ZDUSSCGKSA-N	325.317	0.981	30	40	ECEB	
CCOC(=O)NCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	48342726	RAXOJDUYCYWVHB-UHFFFAOYSA-N	330.388	0.949	30	40	ECEB	
CN1/C(=N/C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	9419208	JHSVQHYZRDAYIE-WDHIUNPCSA-N	340.426	0.792	30	40	ECEB	
N#Cc1c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)cccc1-n1cccc1	585092985	XJJFNZXODTZJQJ-CYBMUJFWSA-N	335.367	0.496	30	40	ECEB	
Cc1nccn1-c1ccc(N2CCN(c3nccc(C#N)n3)CC2)nn1	2086865278	CRRAHZNHJAVQNU-UHFFFAOYSA-N	347.386	0.959	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2sccc2C#N)c1=O	10851119	ARIHJOZZYHZOMS-UHFFFAOYSA-N	329.341	0.473	30	40	ECEB	
N=C(N)N/N=C1\C(=O)N(CC(=O)Nc2ccccc2)c2ccccc21	6453401	DRHXRBZEIIRJSC-QNGOZBTKSA-N	336.355	0.859	30	40	ECEB	
C=CCNC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1	14244341	SYCXAIKTMLTRKZ-UHFFFAOYSA-N	337.445	0.436	30	40	ECEB	
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	77311953	JXLKQDFJNOXCNT-IBEHDNSVSA-N	333.425	0.307	30	40	ECEB	biogenic,in-vitro
N#Cc1ccc(CNC(=O)CN[C@@H]2CCC[C@@H]2N2CC[C@@H](O)C2)cc1	591665297	VJQDFNCGASBBDB-KURKYZTESA-N	342.443	0.752	30	40	ECEB	
Cn1c(NCc2ccc(-n3cccn3)cc2)c(C#N)c(=O)n(C)c1=O	44936447	VEHASMGPPPHRJY-UHFFFAOYSA-N	336.355	0.753	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)cc1	36758241	BQPVRIWXWYBBON-IUODEOHRSA-N	336.413	0.895	30	40	ECEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CCCCNC1=O	47172755	MSRRNBAFSYXITA-CQSZACIVSA-N	330.388	0.581	30	40	ECEB	
N#CC1(NC(=O)CN2CCO[C@H](CNc3cccnn3)C2)CCCC1	78894081	AOSTUNWQXBXCTA-CQSZACIVSA-N	344.419	0.542	30	40	ECEB	
CCOC(=O)C1(C#N)C(C#N)(C(=O)OCC)C1(C#N)C(=O)OCC	3147473	YJSOMJXCBUTVQA-UHFFFAOYSA-N	333.300	0.219	30	40	ECEB	
CCOC[C@H](O)CN1CCN(C(=O)Cc2ccc(C#N)cc2)CC1	69878214	DXGALLIXUHTXFG-QGZVFWFLSA-N	331.416	0.642	30	40	ECEB	
CN(Cc1cc(C#N)ccc1F)C(=O)CN1CCC(C(N)=O)CC1	51186222	JKBNELFGTIIXGP-UHFFFAOYSA-N	332.379	0.853	30	40	ECEB	
COC(=O)/C(C#N)=N\Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12403973	RLPIXPBKJOCQKR-LGMDPLHJSA-N	336.373	0.936	30	40	ECEB	
C#CCN1CCCC[C@H]1C(=O)N1CCN(Cc2noc(CC)n2)CC1	78912478	VCHDKJLRBOTSBQ-HNNXBMFYSA-N	345.447	0.764	30	40	ECEB	
CN1O[C@H](Cn2cc(C#N)c(=O)n(C)c2=O)C[C@@H]1c1ccccc1	1388968	WDQCSKQKXTWPGJ-LSDHHAIUSA-N	326.356	0.796	30	40	ECEB	
N#Cc1ccc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(F)c1	58415146	VBZJBWWPLGNANE-UHFFFAOYSA-N	346.362	0.205	30	40	ECEB	
N#Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@@H]2C1=O	409297483	KSQRPYPPJJFMDB-KHSSZTOVSA-N	338.319	0.744	30	40	ECEB	
COc1ccc(N=NC(=O)N[C@H](CCCN=C(N)N)C(=O)O)cc1	255965759	BVQRRDSDWHYCHI-LLVKDONJSA-N	336.352	0.995	30	40	ECEB	
CC(=O)O[C@@H]1C(=O)C(C)=CC[C@]12[C@H]1[C@H](C)COC(=O)[C@H]1O[C@@]2(C)O	34598725	RFOIMKJJHPMORA-CNORLRFSSA-N	338.356	0.740	30	40	ECEB	biogenic
COC(=O)[C@H](CC(C)C)NC(=O)CSc1ncc(C#N)c(N)n1	7695649	PHWKPSXCUZNXIK-JTQLQIEISA-N	337.405	0.726	30	40	ECEB	
CN(C)c1ccc(/C=N\Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1	31647418	FKSAGKOHDIBDRX-MFOYZWKCSA-N	341.375	0.472	30	40	ECEB	
N#CCC(=O)N1CCN(CC2=Nc3ccccc3S(=O)(=O)N2)CC1	565550082	QBCFHUXKDDTWPT-UHFFFAOYSA-N	347.400	0.066	30	40	ECEB	
CCCCCCCNC(=O)OC[C@@H]1O[C@H](OC)[C@@H](O)[C@H](O)[C@H]1O	254505206	XPIVOYOQXKNYHA-HPCHECBXSA-N	335.397	0.137	30	40	ECEB	
N#Cc1ccc(N2CCN(C(=O)[C@H]3CC(=O)N(C4CC4)C3)CC2)nc1	65523661	FRCYXTRUKNFCSS-AWEZNQCLSA-N	339.399	0.613	30	40	ECEB	
C[C@@]1(c2ccccn2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O	69557327	RMSZDHQNIHEPNW-INIZCTEOSA-N	341.371	0.801	30	40	ECEB	
CCCn1c(N/N=C/c2cccnc2)nc2c1c(=O)[nH]c(=O)n2C	4137509	GILXULGHSOQOGL-RQZCQDPDSA-N	327.348	0.674	30	40	ECEB	
Cn1c(N2CCCC[C@H]2Cn2cccn2)c(C#N)c(=O)n(C)c1=O	69705542	XPXYOXOFTUHDLE-LBPRGKRZSA-N	328.376	0.211	30	40	ECEB	
N#Cc1cnn(CCNC(=O)[C@@H]2CN(Cc3ccccc3)CCO2)c1	72294666	YXADKLYSHJZKTB-KRWDZBQOSA-N	339.399	0.772	30	40	ECEB	
Cc1cc(C)cc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)c1	256049092	YCVWXUBAXCMHJQ-UHFFFAOYSA-N	326.404	0.870	30	40	ECEB	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]3C(=O)O[C@@H]([C@@H]3C)[C@H](O)[C@H]21	299817680	OGHYZHNTIINXEO-UAEXTWJBSA-N	348.395	0.646	30	40	ECEB	biogenic,in-vitro
COC(=O)c1n[nH]c(/N=C(\O)[C@H]2CCCN(c3cnccn3)C2)n1	44911007	ZJANSAHABSUPIX-VIFPVBQESA-N	331.336	0.886	30	40	ECEB	
COc1ccc(/C(=N\N)[C@@H]2C(C#N)(C#N)[C@@]2(C#N)C(N)=O)cc1OC	15109727	OUFVGLXJRPNSCO-SMHCGERVSA-N	338.327	0.025	30	40	ECEB	
C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C)c1ccccc1	10003444	KORSPSGFWCCWQN-ZDLGFXPLSA-N	326.360	0.807	30	40	ECEB	
C=CCNc1nc(N2CCN(CCO)CC2)nc2c1C(=O)C[C@H](C)C2	20801876	MQGHQOFRCBJAPE-CYBMUJFWSA-N	345.447	0.954	30	40	ECEB	
C[C@@H](OC(=O)COc1ccccc1C#N)C(=O)NC(=O)NC1CC1	12720790	BJWSYDZPVODFPM-SNVBAGLBSA-N	331.328	0.857	30	40	ECEB	
C#CCNC(=O)CN1CCCN(c2ccc([N+](=O)[O-])cc2F)CC1	69847822	AUJPZBXXUQNCSH-UHFFFAOYSA-N	334.351	0.995	30	40	ECEB	
COC1(OC)N=C(N)[C@@]2(C#N)[C@]3(C(=O)N(C)c4ccccc43)[C@@]12C#N	19932112	AZHSAFNWLXWSGW-PMPSAXMXSA-N	337.339	0.252	30	40	ECEB	
Cc1ccc(S(=O)(=O)ON2C(=O)[C@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cc1	103717059	YWBAARVSTLNNML-CYDGBPFRSA-N	337.353	0.778	30	40	ECEB	
Cn1cc(C#N)c(=O)n(CC(=O)N2CCC(c3ccccc3)=N2)c1=O	11459932	SCJOMBQJXDUCQG-UHFFFAOYSA-N	337.339	0.055	30	40	ECEB	
COCCn1cnc2c1c(=O)n(CC#N)c(=O)n2Cc1ccccc1	6160482	NIYQYAMREPMVJX-UHFFFAOYSA-N	339.355	0.578	30	40	ECEB	
C#CCN1CCC(C(=O)NCCNC(=O)Cc2ccc(F)cc2)CC1	65429288	HGCOFNMIGXRZJZ-UHFFFAOYSA-N	345.418	0.946	30	40	ECEB	
COc1cc(C#N)ccc1OCC(=O)N(C1CC1)[C@H]1CC(=O)NC1=O	85944058	BHAATKYSJXXIIZ-LBPRGKRZSA-N	343.339	0.352	30	40	ECEB	
CC(=O)NCC(=O)N1CC[C@@]2(CC(=O)N(c3cccc(C#N)c3)C2)C1	96238902	XEWSFDNAKQFUGF-GOSISDBHSA-N	340.383	0.650	30	40	ECEB	
COC(=O)CN(CC#N)S(=O)(=O)c1cccc2nsnc12	330032110	INZWCZRGSZQZQW-UHFFFAOYSA-N	326.359	0.379	30	40	ECEB	
COCCN/C(=N\[C@H](C)[C@@H]1CCCO1)NCCOC[C@@H]1CCCO1	95405742	JOKATXNCNPIDGH-PMPSAXMXSA-N	343.468	0.931	30	40	ECEB	
CN(C)Cc1cccc(CCNc2c(C#N)c(=O)n(C)c(=O)n2C)c1	70036909	BKNLZPCJEJNNSR-UHFFFAOYSA-N	341.415	0.672	30	40	ECEB	
Cn1c(NCc2ccc3c(c2)OCCO3)c(C#N)c(=O)n(C)c1=O	40480096	DFMXPWCOPCXPOU-UHFFFAOYSA-N	328.328	0.339	30	40	ECEB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(Cn1cnc(C#N)n1)n2CC	12539590	RTGFUIYOHMQQNA-UHFFFAOYSA-N	342.363	0.218	30	40	ECEB	
C#CC[C@H](NC(=O)[C@H]1COc2ccc(Br)cc21)C(N)=O	95443594	YIINGHTWYBDION-QWRGUYRKSA-N	337.173	0.919	30	40	ECEB	
N#CC1(NC(=O)CN2CCO[C@@H](Cn3cccn3)C2)CCCCC1	69391120	KCKXHQZZLOYOPP-OAHLLOKOSA-N	331.420	0.927	30	40	ECEB	
CN1CCN(C[C@H](O)CN(C)c2cc([N+](=O)[O-])ccc2C#N)CC1	96452874	MWJKIUCIHKGPBH-OAHLLOKOSA-N	333.392	0.511	30	40	ECEB	
CCOC(=O)CO/N=C(/C(=O)NCc1ocnc1C)c1cc[nH]n1	585087809	SSIWZNBKWBPECF-CPNJWEJPSA-N	335.320	0.306	30	40	ECEB	
CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]2OS(C)(=O)=O)O1	247931530	CLCAOXSGSHWACR-ORMBPQIASA-N	338.378	0.359	30	40	ECEB	
N#Cc1ccc(OC[C@H](O)CN2CCN(c3cnccn3)CC2)cc1	36822117	OYLFVLPDFACCTE-MRXNPFEDSA-N	339.399	0.910	30	40	ECEB	
C#CCN1CCC(C(=O)N(C2CC2)[C@@H](C)CS(C)(=O)=O)CC1	79094186	DMGJHNOVOAHCQO-ZDUSSCGKSA-N	326.462	0.756	30	40	ECEB	
C[C@@H]1Oc2ccc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)cc2NC1=O	12564928	QVOPHBIAGNURFW-QMMMGPOBSA-N	341.327	0.419	30	40	ECEB	
C#CCNC(=O)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O	8502074	SKBXSPXEQYTDKI-SFHVURJKSA-N	325.368	0.910	30	40	ECEB	
CNC(=O)CN1CCN(c2cc(C#N)ccc2C(F)(F)F)CC1=O	97096800	YJIGUGQTSCOEOM-UHFFFAOYSA-N	340.305	0.972	30	40	ECEB	
CN(C)c1nc(CNC(=O)c2cccc(C#N)c2)nc(N(C)C)n1	575603743	JONNRDCLUBOHES-UHFFFAOYSA-N	325.376	0.805	30	40	ECEB	
COc1ccc(C#N)c(NS(=O)(=O)c2cc(C(N)=O)n(C)c2)c1	79106626	JUCQBPCMPMPSPC-UHFFFAOYSA-N	334.357	0.805	30	40	ECEB	
CN(c1nc(N)c(C#N)c(CC#N)c1C#N)[C@@H]1CCS(=O)(=O)C1	25515840	BOMIQZULJKEHTA-SECBINFHSA-N	330.373	0.097	30	40	ECEB	
CN(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)C1CCCCC1	45802186	LLPYIHMTFDOWTL-CQSZACIVSA-N	333.436	0.878	30	40	ECEB	
C[C@H](C(=O)N1CCOCC1)N1CCN(c2cc(C#N)ccn2)CC1	29444919	NYADGJQLCUKVNJ-CQSZACIVSA-N	329.404	0.323	30	40	ECEB	
N=C(N/N=C/c1ccc(O)cc1O)c1nc2ccccc2[n+]([O-])c1N	35183062	WWDMPSJWHUDFLV-UFWORHAWSA-N	338.327	0.811	30	40	ECEB	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N1CCC(CS(N)(=O)=O)CC1	252500142	SNPQKSUSDSSIHH-KGLIPLIRSA-N	345.465	0.678	30	40	ECEB	
Cc1nn(C)c2c1C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)CN2	1615605880	NZJUQYVOOXUIGT-GFCCVEGCSA-N	331.401	0.915	30	40	ECEB	
Cc1cccn2c(=O)c(/C=N/NC(N)=S)c(N3CCOCC3)nc12	1496718	KWNJVVKFQAGOQG-RQZCQDPDSA-N	346.416	0.007	30	40	ECEB	
CCCc1n[nH]c([C@@H]2CN([C@H](C)C(=O)N(C)CCC#N)CCO2)n1	107141198	PWMBLTHBUFBVLH-OLZOCXBDSA-N	334.424	0.891	30	40	ECEB	
C#CCNC(=O)CNS(=O)(=O)c1ccc(Br)cc1F	97097256	QFTUVRWFIQAMGS-UHFFFAOYSA-N	349.181	0.616	30	40	ECEB	
CN(C)S(=O)(=O)N1CCN(c2snc(Cl)c2C#N)CC1	40555441	LAXJFQHCCCCORD-UHFFFAOYSA-N	335.842	0.597	30	40	ECEB	
CO[C@H]1O[C@@H]2CO[C@H]([C@H]1OS(=O)(=O)c1ccc(C)cc1)[C@@H]2O	4896971	SNGVHYGCQOEARP-RGDJUOJXSA-N	330.358	0.200	30	40	ECEB	
C[C@H](CNS(=O)(=O)Cc1cccc(C#N)c1)N1CCN(C)CC1	96421251	WZCCUKKPVROYRW-CQSZACIVSA-N	336.461	0.614	30	40	ECEB	
N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CCC(O)CC2)CC1	95986318	ZBPJXEYCWRRUSE-HNNXBMFYSA-N	348.472	0.914	30	40	ECEB	
N#Cc1ccc(NC[C@@H]2CCN(CCCN3C(=O)CNC3=O)C2)nc1	97200715	IYQGDFDCHXXNJE-AWEZNQCLSA-N	342.403	0.629	30	40	ECEB	
CN(C)c1cc[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	3362837	QGXWTMUUBKUUHZ-UHFFFAOYSA-O	335.409	0.326	30	40	ECEB	
COc1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)N(C(N)=S)N=C1C	12275901	HHUGPGJPHMWJCQ-GDNBJRDFSA-N	336.333	0.833	30	40	ECEB	
CN(C)C(=O)c1cccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)c1	44913987	OUNBVMZEJREMTN-UHFFFAOYSA-N	341.371	0.270	30	40	ECEB	
CCOC(=O)[C@@H]1[C@@]2(C(C)=O)C=Nc3c(C#N)cnn3[C@]12C(=O)OCC	104117228	NRNXBRHPBUYTMC-RLCCDNCMSA-N	344.327	0.497	30	40	ECEB	
O=C(NO)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	12560966	BDENSWJYCPFDKR-UHFFFAOYSA-N	330.270	0.865	30	40	ECEB	
CC(C)(C)[C@@H](O)CN1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1	69626837	QZPNBLNFIZBRLP-MAUKXSAKSA-N	336.480	0.819	30	40	ECEB	
COCCN(CCC#N)S(=O)(=O)c1cccc(S(C)(=O)=O)c1	69841710	XVYPATSXSGUUNH-UHFFFAOYSA-N	346.430	0.641	30	40	ECEB	
CN1CCC[C@H](C(=O)NCC#CCOc2ccccc2C(N)=O)C1	90743718	XWYQWWGVRKVPEA-AWEZNQCLSA-N	329.400	0.626	30	40	ECEB	
C=C(Br)Cn1nnnc1N1CCC(CO)(OC)CC1	1616033044	JPCWQAQUVHXISH-UHFFFAOYSA-N	332.202	0.559	30	40	ECEB	
COC(=O)c1cccc(/N=C(\C)c2c(O)n(C)c(=O)n(C)c2=O)c1	101161096	ZRMYINRHOUNPLC-RQZCQDPDSA-N	331.328	0.717	30	40	ECEB	
C=C1C[C@@]23C[C@H]4[C@H]5[C@@]6(C)C[C@H](O)C[C@]57[C@H]2[C@H](O)[C@@H]1[C@@H](O)[C@@H]3[C@H]7N4C6	103919482	PIWJSAMCEMZIDO-CQZXMZDMSA-N	329.440	0.764	30	40	ECEB	
N#Cc1ccnc(N2CCN(C[C@@H](O)COC[C@@H]3CCCO3)CC2)c1	44949629	KOUGYEJOTYPSAB-SJORKVTESA-N	346.431	0.632	30	40	ECEB	
CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](CNS(=O)(=O)CCCC#N)C1	521394118	ROSIMMGKSJOGCY-NWDGAFQWSA-N	347.437	0.437	30	40	ECEB	
CN1C[C@H](C(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)CC1=O	85557031	FIZIGGWVNOXOKR-CYBMUJFWSA-N	328.372	0.801	30	40	ECEB	
C=CCNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2	5442216	FIRARZXBHLMFCF-UHFFFAOYSA-N	337.401	0.640	30	40	ECEB	
CS(=O)(=O)OC[C@H]1[C@@H]2C=C[C@H]([C@H]3C[C@H]23)[C@H]1COS(C)(=O)=O	101045816	AANDNWOQWGVROB-GRRRKWKPSA-N	336.431	0.623	30	40	ECEB	
C=CCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1	2093556	GHESDTDBDQHXLZ-UHFFFAOYSA-N	328.390	0.627	30	40	ECEB	
COc1cccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)c1	256048521	UDTXGQPUPGYKJS-UHFFFAOYSA-N	328.376	0.262	30	40	ECEB	
C#C[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1NCCCNC(C)=O	1615050777	IAXFTGYJJFWOIA-GFCCVEGCSA-N	348.428	0.796	30	40	ECEB	
CCc1ccc(S(=O)(=O)NCC#CCN2CCOCC2)s1	75164944	HVGPIWYFMNYKNR-UHFFFAOYSA-N	328.459	0.924	30	40	ECEB	
C#CCNC(=O)NC1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	78984366	BTACFAGATOMBTE-INIZCTEOSA-N	343.383	0.750	30	40	ECEB	
CCCS(=O)(=O)CC(=O)N1CCN(c2ccc(C#N)cn2)CC1	55321550	DSHAQFDGJLOYNR-UHFFFAOYSA-N	336.417	0.427	30	40	ECEB	
C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc2[nH]c(=O)[nH]c2c1	44945186	SLPWIGVQZRBRKZ-MRVPVSSYSA-N	340.343	0.298	30	40	ECEB	
N#CC1(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CCCC1	52773392	CRFAYBBVCZNMCR-CYBMUJFWSA-N	325.434	0.402	30	40	ECEB	
COCCCNC(=O)[C@@H](C)N1CCN(c2nccnc2C#N)CC1	78440746	HYBRVSFLYGUOCG-CYBMUJFWSA-N	332.408	0.011	30	40	ECEB	
N#Cc1c2n(c(=O)n(C[C@@H](O)c3ccc4c(c3)OCO4)c1=O)CCC2	58105378	LZAOXGICJQCIOT-CYBMUJFWSA-N	341.323	0.290	30	40	ECEB	
COc1ccc(CCN2C[C@H](C(=O)NCC#N)CC2=O)cc1OC	69841693	FAXKOEFXZVQKCC-CYBMUJFWSA-N	331.372	0.735	30	40	ECEB	
CCCCCCCNC(=O)OC[C@@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1O	76945534	XPIVOYOQXKNYHA-MEBFFEOJSA-N	335.397	0.137	30	40	ECEB	in-vitro
CCO/C(O)=N/C(=N)N/N=C\C(C)=N/NC(=N)/N=C(\O)OCC	17376909	SIQBQUONHIOBAN-AUBIEKMPSA-N	328.333	0.298	30	40	ECEB	
C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)C2(C#N)CCCC2)CC1	71893419	SCEZRORKJDAIRG-HNNXBMFYSA-N	348.447	0.462	30	40	ECEB	
CCCCCCCCCCCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	222095868	OBCUVDZSNDPSHI-MHORFTMASA-N	349.512	0.933	30	40	ECEB	
CCCn1c(N/N=C/c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C	5164590	BGYZJPDHCSCINO-RQZCQDPDSA-N	342.359	0.985	30	40	ECEB	
N#CC1(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)CCCC1	34886430	PXQDHFHJSPVQOP-UHFFFAOYSA-N	330.388	0.990	30	40	ECEB	
C#Cc1cccc(NC(=O)C(=O)NC[C@H](c2cnn(C)c2)N(C)C)c1	96410776	KAGJYPILSCDWTL-MRXNPFEDSA-N	339.399	0.759	30	40	ECEB	
C#C[C@@H](NC(=O)CN(C)c1ncnc2[nH]cnc12)C1CCOCC1	583651984	WOUZKOUZWUSHFK-GFCCVEGCSA-N	328.376	0.334	30	40	ECEB	
CSc1ncc(C#N)c(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1	1889111424	AJMBIDLFEKAUNU-LBPRGKRZSA-N	349.416	0.134	30	40	ECEB	
COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)c(OC)c1	891637	CGGPOPLRSBQLEK-CQSZACIVSA-N	335.312	0.858	30	40	ECEB	
O=C1N[C@@H]2CS[C@@H](CCCCC(=O)ON3C(=O)CCC3=O)[C@@H]2N1	59662278	YMXHPSHLTSZXKH-VYUIOLGVSA-N	341.389	0.319	30	40	ECEB	in-vitro
Cc1ccn2c(=O)cc(Cn3cc([N+](=O)[O-])cc(C#N)c3=O)nc2c1	31757835	YLCJQNCAXGUCQH-UHFFFAOYSA-N	337.295	0.993	30	40	ECEB	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccc(Cl)cn2)c1=O	32789246	HHSLLHLTRMPVAA-UHFFFAOYSA-N	333.735	0.589	30	40	ECEB	
COC(=O)[C@H]1C[C@H](OS(C)(=O)=O)CN(C(=O)OC(C)(C)C)C1	1857794421	BIYOJNIHAFJNLA-UWVGGRQHSA-N	337.394	0.761	30	40	ECEB	
Cn1c(N[C@@H]2CCN(CC(F)(F)F)C2)c(C#N)c(=O)n(C)c1=O	57855611	BOSHTVDQRNBLMT-MRVPVSSYSA-N	331.298	0.004	30	40	ECEB	
C#CCNC(=O)CNC(=O)c1csc(I)c1	69618389	GKEDGXYVCIITJN-UHFFFAOYSA-N	348.165	0.832	30	40	ECEB	
COc1cc(C#N)ccc1S(=O)(=O)NC1(CN)CCOCC1	528057400	VLCNAIOTBRJJFW-UHFFFAOYSA-N	325.390	0.353	30	40	ECEB	
Cc1nc(C(=O)N2CCC3(CC2)C(=O)N(CC#N)CCN3C)cs1	1565546272	XGWNKUPHLBUSRL-UHFFFAOYSA-N	347.444	0.724	30	40	ECEB	
Cn1c(NCCN2CCc3sccc3C2)c(C#N)c(=O)n(C)c1=O	53580072	GAQLHCJUFXNOKB-UHFFFAOYSA-N	345.428	0.487	30	40	ECEB	
Cn1c(N2CCO[C@H](c3ccccc3)C2)c(C#N)c(=O)n(C)c1=O	23888645	AJGHJGYZTAGEME-AWEZNQCLSA-N	326.356	0.534	30	40	ECEB	
CC1(C)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H](OS(C)(=O)=O)[C@@H]2O1	4743466	UHZZXPYCKOLSQX-HWUMTFDVSA-N	338.378	0.359	30	40	ECEB	
N#Cc1ccc(OC[C@H](O)CN2C(=O)N[C@]3(CCSC3)C2=O)cc1	24096873	UJHAQCAICPQWFR-WBMJQRKESA-N	347.396	0.725	30	40	ECEB	
CN1N=C(C(=O)N2CCCN(c3ncccc3C#N)CC2)CCC1=O	55741455	BJQMIHMYWMNOED-UHFFFAOYSA-N	340.387	0.600	30	40	ECEB	
Cc1n[nH]c([C@@H]2CN(C[C@@H](O)COc3ccc(C#N)cc3)CCO2)n1	107056670	MLOXOPAPYLBDPF-ZBFHGGJFSA-N	343.387	0.798	30	40	ECEB	
N#Cc1ccc(NC[C@H]2CCN(CCC(=O)N3CCOCC3)C2)nc1	65476521	AEZVEHDWBLNQQX-MRXNPFEDSA-N	343.431	0.936	30	40	ECEB	
C[C@@]12CN(C(=O)NCCc3ccc(C#N)cc3)C[C@@]1(C)C(=O)NC2=O	1615058189	YCGACZJQWUPSLA-ROUUACIJSA-N	340.383	0.795	30	40	ECEB	
Cc1nc(C/C(N)=N/OCC(=O)Nc2ccc3c(c2)OCO3)no1	32911832	DQMLDRCRGMEMAV-UHFFFAOYSA-N	333.304	0.577	30	40	ECEB	
CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O	58290064	ZLBXNDQBKCIVSJ-MRXNPFEDSA-N	343.343	0.171	30	40	ECEB	
N#CCN1CCN(C(=O)COc2ccc3ccc(=O)oc3c2)CC1	75126540	FKLNNESRZOZIDD-UHFFFAOYSA-N	327.340	0.840	30	40	ECEB	
CN1CCN(C[C@H](O)CN(C)c2ccc([N+](=O)[O-])c(C#N)c2)CC1	97104599	YJFOEGBARKORBD-OAHLLOKOSA-N	333.392	0.511	30	40	ECEB	
CN1C[C@@H](C(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)CC1=O	85557032	FIZIGGWVNOXOKR-ZDUSSCGKSA-N	328.372	0.801	30	40	ECEB	
N#Cc1ccc(OC[C@@H](O)Cn2nnn(-c3cccs3)c2=O)cc1	21585885	YBOIARFQBLUYAJ-LBPRGKRZSA-N	343.368	0.802	30	40	ECEB	
Cc1cc(CN2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)on1	22253407	WGHBWDOXUFCBML-QGZVFWFLSA-N	331.420	0.909	30	40	ECEB	
Cc1csc(C/N=C(/O)N2CCC(CS(N)(=O)=O)CC2)n1	331284202	KOMHUHRNFWHLLX-UHFFFAOYSA-N	332.451	0.866	30	40	ECEB	
CNC(=O)[C@@]1(COC)CCCN1C(=O)COc1ccc(C#N)cc1	591665490	MPUOBGALZIAVAX-KRWDZBQOSA-N	331.372	0.691	30	40	ECEB	
C=CCN1CC[C@]2(CN(C(=O)CCS(C)(=O)=O)C[C@H]2C)C1=O	1614932508	ASHYXDGXOXUWGW-IUODEOHRSA-N	328.434	0.304	30	40	ECEB	
C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N(C)C	8963856	AZTYBWADRLXBRE-INIZCTEOSA-N	330.432	0.700	30	40	ECEB	
C=CCN1/C(=N/C(=O)[C@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@@H]21	105348165	TWCWBTLUPYOWKA-HEDJONRASA-N	330.431	0.448	30	40	ECEB	
CNC(=O)CN1CCC(Nc2ncnc3c2cnn3CCC#N)CC1	65578381	HOWOZMVJNFCYBG-UHFFFAOYSA-N	342.407	0.362	30	40	ECEB	
CCN(Cc1ccc2c(c1)OCO2)c1c(C#N)c(=O)n(C)c(=O)n1C	14333962	UNFFEPWAVQUOSG-UHFFFAOYSA-N	342.355	0.711	30	40	ECEB	
Cc1nc(C)n(C[C@@H]2CCCN(CCC(=O)N(CC#N)CC#N)C2)n1	69847591	GBMAQGPYOFCREM-MRXNPFEDSA-N	343.435	0.873	30	40	ECEB	
CC(C)C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCOCC1	22535232	OUCQETRVPAPQDM-CYBMUJFWSA-N	349.435	0.114	30	40	ECEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCc3ccccc32)c1=O	31455914	REVWYTYVXJRDCI-UHFFFAOYSA-N	336.351	0.806	30	40	ECEB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccc(C#N)cc1	9218668	IWERQCUBFJEYOK-CQSZACIVSA-N	349.412	0.324	30	40	ECEB	
C#Cc1cccc(N(C)C(=O)C(=O)NCCN2C[C@@H](C)O[C@H](C)C2)c1	69487500	JYIGOKXEMHLASP-HUUCEWRRSA-N	343.427	0.856	30	40	ECEB	
C#CCNC(=O)CNC(=O)N[C@H](C)c1ccc(N2CCCC2=O)cc1	69594682	CNVYETZFFDSRQJ-CYBMUJFWSA-N	342.399	0.923	30	40	ECEB	
CN(CC(=O)Nc1ccc(Br)c(C#N)n1)S(C)(=O)=O	585125381	PZBGADWQFZGMQN-UHFFFAOYSA-N	347.194	0.546	30	40	ECEB	
N#Cc1cc2c(nc1N1CCO[C@H](C(=O)NC3CC3)C1)CCOC2	1888850273	ICDHMBNIFCHSGN-HNNXBMFYSA-N	328.372	0.510	30	40	ECEB	
C=CCNC(=O)Cn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O	9571677	BISIGGIMLXFUDJ-UHFFFAOYSA-N	332.360	0.105	30	40	ECEB	
C=CCN(CC=C)S(=O)(=O)CCN1C(=O)NC2(CCCC2)C1=O	58004675	VLWYJHPGDLFBBP-UHFFFAOYSA-N	341.433	0.855	30	40	ECEB	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(Cl)cn2)[C@H]1O	952844695	MCWPFXLAMTUOLT-PZWNZHSQSA-N	328.756	0.047	30	40	ECEB	biogenic,in-vitro
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1CCN1CCCC1=O	11730755	NRQFDHBJQVPMLG-UHFFFAOYSA-N	325.372	0.697	30	40	ECEB	
Cc1cc(C(=O)O)c(O)c(S(=O)(=O)Nc2nn(C)cc2C#N)c1	531780977	IIIIXXOAKMDHDT-UHFFFAOYSA-N	336.329	0.805	30	40	ECEB	
Cc1ccc(NC(=O)Cn2c(=O)c(C#N)cn(CCO)c2=O)c(C)c1	585132886	DCQFTCMUWYNIQQ-UHFFFAOYSA-N	342.355	0.130	30	40	ECEB	
Nn1cnnc1N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O	5510874	FUHGEIFHQRADEW-KGVSQERTSA-N	342.113	0.814	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@@H]2C[C@@H](C)OC2=O)cc1	40479806	VPUHMLJRKJYJTF-ZWNOBZJWSA-N	337.353	0.459	30	40	ECEB	
Cc1nc(N2CCN(C(=O)C(N)=O)CC2)c(C#N)c2c1CCCC2	20647443	IYFCZPPJNMDUQE-UHFFFAOYSA-N	327.388	0.274	30	40	ECEB	
CNC(=O)NC(=O)[C@@H](C)N1CCCN(c2ccccc2C#N)CC1	48364026	DWPDIXUJGDGCAG-CYBMUJFWSA-N	329.404	0.914	30	40	ECEB	
C=CCN1/C(=N/C(=O)[C@@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@@H]21	5206188	TWCWBTLUPYOWKA-QEZXMQJISA-N	330.431	0.448	30	40	ECEB	
Cn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	9192766	OGSPLGXNVYAZIE-VIZOYTHASA-N	343.303	0.315	30	40	ECEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cnn(CC(N)=O)c1	47235219	LBFMYVLFGIKCJU-UHFFFAOYSA-N	342.359	0.117	30	40	ECEB	
CN(CC(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1)c1ccc(C#N)cn1	72269173	WTKKDEQBYBQPHP-HOTGVXAUSA-N	343.431	0.447	30	40	ECEB	
COc1ccc(/C=N\Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1	31273580	AWBHTWKQOSGFQH-PXNMLYILSA-N	328.332	0.415	30	40	ECEB	
N#Cc1cccc(CN2CCN(S(=O)(=O)c3cc[nH]n3)CC2)c1	279214654	HHWTYJWDWQEWTQ-UHFFFAOYSA-N	331.401	0.788	30	40	ECEB	
N#Cc1cccnc1N1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1	55742610	IYNZJHXIOUOKCQ-AWEZNQCLSA-N	348.428	0.427	30	40	ECEB	
N#CCCN(CCN1CCOCC1)S(=O)(=O)c1cccc(C#N)c1	72592341	KPCWVCZPFPFCJY-UHFFFAOYSA-N	348.428	0.795	30	40	ECEB	
CCc1nc(CCNc2c(C#N)c(=O)n(C)c(=O)n2C)sc1C	65614743	CVUDRGGLAPSRFF-UHFFFAOYSA-N	333.417	0.938	30	40	ECEB	
C#CC[C@@H](CCOCC[C@@H](CC#C)S(=O)(=O)O)S(=O)(=O)O	95079752	HLMFCVJGIVKCNZ-TXEJJXNPSA-N	338.403	0.343	30	40	ECEB	
CCOC(=O)[C@H]1CCCCN1C(=O)Cn1ccc(C)c(C#N)c1=O	284368947	XGPGFOYRPDUHAH-CQSZACIVSA-N	331.372	0.973	30	40	ECEB	
N#Cc1cnc2ccccc2c1N1CCN(Cc2n[nH]c(=O)[nH]2)CC1	91552482	RLKFEIRTVHFRPX-UHFFFAOYSA-N	335.371	0.840	30	40	ECEB	
Cc1ccc(CN(C)C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)o1	31457848	JHWZIYASKVJKEP-UHFFFAOYSA-N	342.355	0.777	30	40	ECEB	
CC(C)C[C@H](C#N)NC(=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1	69898659	CDPSWBRPKUWIOP-LSDHHAIUSA-N	336.436	0.222	30	40	ECEB	
CN(C)C(=NC[C@@H]1CCCN(c2nccn3cnnc23)C1)N(C)C	96993674	KXXZDEURIQVBSQ-ZDUSSCGKSA-N	330.440	0.820	30	40	ECEB	
Cc1nn(CCOc2ccc(S(N)(=O)=O)cc2)c(=O)c(C#N)c1C	58193288	GMSJRNPLOWZZLT-UHFFFAOYSA-N	348.384	0.458	30	40	ECEB	
C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)O)S1)c1ccc([N+](=O)[O-])o1	18190279	ILJNQFYLLODJNJ-MOLHFAFQSA-N	326.290	0.974	30	40	ECEB	
C=CCNC(=O)NC(=O)COC(=O)CNC(=O)c1cccc(F)c1	32876759	XVSNBOMJFZZNAS-UHFFFAOYSA-N	337.307	0.111	30	40	ECEB	
Cc1cc(C)n2nc(CCCNC(=O)COCC(=O)O)c(C#N)c2n1	44980443	IYUVNFQVAPGDIK-UHFFFAOYSA-N	345.359	0.368	30	40	ECEB	
Cn1c(N2C[C@@H](O)C[C@@H]2C2CCCCC2)c(C#N)c(=O)n(C)c1=O	69780020	XQXCBMUHWVJYAT-GXTWGEPZSA-N	332.404	0.476	30	40	ECEB	
CC(C)(C)OC(=O)[C@@H]1C[C@H](O)[C@H](NS(=O)(=O)CCCC#N)C1	583651736	RXEHOEYDVRODKD-TUAOUCFPSA-N	332.422	0.691	30	40	ECEB	
CN1CCN(C[C@H](O)CN(C)c2ccc(C#N)cc2[N+](=O)[O-])CC1	71893790	YFPDJNFALBWVKQ-CQSZACIVSA-N	333.392	0.511	30	40	ECEB	
N#Cc1ccc(S(=O)(=O)NC[C@@H](O)C2CC2)c(NCCO)c1	1615046433	CVWYGIGACGTNCH-CYBMUJFWSA-N	325.390	0.012	30	40	ECEB	
N#C/C(=N/Nc1ccc(Cl)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1	26688120	AMUYSLZQUVLDPR-ZJUCDATASA-N	340.792	0.935	30	40	ECEB	
CC(=O)N1CCN(C(=O)[C@@H](C)OC(=O)c2cccc(C#N)c2)CC1	23630078	FDMWSOBKCIWWRC-GFCCVEGCSA-N	329.356	0.794	30	40	ECEB	
N#Cc1c2n(c(=O)n(CC(=O)NCC(F)(F)F)c1=O)CCCCC2	9836716	YYJXHGDZBQOALS-UHFFFAOYSA-N	344.293	0.287	30	40	ECEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\n3cnnc3)C(=O)NC2=S)cc1	408756764	XDZLLLLNUHWYLJ-XGOHCEGFSA-N	328.357	0.485	30	40	ECEB	
O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1	90610488	NIXOGOHUOYVKIZ-UHFFFAOYSA-N	327.296	0.311	30	40	ECEB	
CN1C(=O)C(=NNc2ccc(Cl)c(C(=O)O)c2)C(=O)N(C)C1=O	38290765	XLXAWYWWILXJSG-UHFFFAOYSA-N	338.707	0.857	30	40	ECEB	
CN1O[C@H](Cn2cc(C#N)c(=O)n(C)c2=O)C[C@H]1c1ccccc1	5669924	WDQCSKQKXTWPGJ-GJZGRUSLSA-N	326.356	0.796	30	40	ECEB	
C=CCNC(=O)CN1CCN(c2nc3ccccn3c2[N+](=O)[O-])CC1	22015699	WQHQYZKYUYICOS-UHFFFAOYSA-N	344.375	0.667	30	40	ECEB	
CS(=O)(=O)OC[C@H]1[C@@H]2C=C[C@@H]([C@H]3C=C[C@H]23)[C@H]1COS(C)(=O)=O	104284918	UGHUHIYFXSJKFT-QQKNPXLJSA-N	348.442	0.789	30	40	ECEB	
N#Cc1cccc(S(=O)(=O)N[C@@H]2CCC[C@@H]2N2CC[C@H](O)C2)c1	591633787	SONYMJAPXWFLCB-IMJJTQAJSA-N	335.429	0.824	30	40	ECEB	
CCN1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101314897	XTRBXVNNAWRUTF-ZGRFGGQFSA-N	334.419	0.358	30	40	ECEB	
COc1cccc(-n2nc(C(=O)/C=C/N(C)C)c(=O)n(C)c2=O)c1	1382825	CYYYOZBXPLMRJM-CMDGGOBGSA-N	330.344	0.198	30	40	ECEB	
N/C(=N\[N+](=O)[O-])N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O	4156826	ASHHKPJTAJXNRS-QDEBKDIKSA-N	347.085	0.493	30	40	ECEB	
N#CC1(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)CCCC1	4958945	IXKSPMWBFJQNRU-UHFFFAOYSA-N	333.369	0.784	30	40	ECEB	
CCn1cc(C#N)c(=O)n(C[C@@H](O)COc2ccc(C)cc2C)c1=O	28919844	HKJLWLVVKCWRDR-OAHLLOKOSA-N	343.383	0.958	30	40	ECEB	
C=C(Br)CN1CCN(C(=O)CN2C(=O)CCC2=O)CC1	69520543	ZPXMAXBGXXFTSR-UHFFFAOYSA-N	344.209	0.188	30	40	ECEB	
N#Cc1nc(N)n(CC(=O)NC[C@@H]2CCN(c3ccccc3)C2)c1C#N	95990805	DOXGRGDRRFLKBO-ZDUSSCGKSA-N	349.398	0.851	30	40	ECEB	
CN1C(=O)N[C@@](C)([C@@H]2CCCN(CCn3cc(C#N)cn3)C2)C1=O	76059070	DQMQKTSNVQRIKU-CJNGLKHVSA-N	330.392	0.407	30	40	ECEB	
CCn1ncnc1C/N=C(/O)N1CCN(C(=O)[C@H]2CCCO2)CC1	330030432	RPPMSPUWHHQTRH-GFCCVEGCSA-N	336.396	0.035	30	40	ECEB	
CCn1c(N/N=C/c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C	4095268	IGIBMNZKUXQQCD-LZYBPNLTSA-N	328.332	0.595	30	40	ECEB	
COC(=O)[C@]1(CC(=O)c2cccs2)N=C(S)NC(=O)[C@H]1C#N	6385063	CTBHQMWMDXUTGT-FUXBKTLASA-N	337.382	0.788	30	40	ECEB	
Cn1cnc(S(=O)(=O)/N=C(\O)c2cnn3cccnc23)c1Cl	58052484	WNQOOSQIFOQUFR-UHFFFAOYSA-N	340.752	0.810	30	40	ECEB	
Cc1ccccc1CNC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	29750507	KCNWGVQLUCIYAA-UHFFFAOYSA-N	338.367	0.841	30	40	ECEB	
N#Cc1ccc(CN2CCN(C[C@@H](O)CN3CCOCC3)CC2)cc1	48237286	PMIMDNMMAJLZHI-LJQANCHMSA-N	344.459	0.369	30	40	ECEB	
C=CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(NC(C)=O)cc1	14199668	XFPSZMDKJYHBMA-JTQLQIEISA-N	325.390	0.614	30	40	ECEB	
CCn1cc(C#N)c(=O)n(Cc2ccc(F)cc2C(=O)OC)c1=O	69770772	ZXDXNRMBBNWTKR-UHFFFAOYSA-N	331.303	0.876	30	40	ECEB	
C=CCNC(=O)c1nc(N2CCOCC2)ncc1Br	72243017	KJNQOXARFPNTNQ-UHFFFAOYSA-N	327.182	0.992	30	40	ECEB	
CC1CCC(C#N)(N(C)C(=O)[C@H](C)N2CCN(CCO)CC2)CC1	71794642	NQYPDBPVQWDYNJ-PQUAAJSLSA-N	336.480	0.916	30	40	ECEB	
N#Cc1c2n(c(=O)n(C[C@@H](O)COc3ccc(F)cc3)c1=O)CCC2	22966367	RIDLGPOCJYBXKT-GFCCVEGCSA-N	345.330	0.407	30	40	ECEB	
C#CCN(Cc1ccc(F)cc1)C(=O)CN1CCS(=O)(=O)CC1	58342124	GOFITDAGAMXQCS-UHFFFAOYSA-N	338.404	0.518	30	40	ECEB	
CCc1nn(CCCN2C(=O)NC(C)(C)C2=O)c(=O)c(C#N)c1CC	71893992	RYISGFLGYXJJFQ-UHFFFAOYSA-N	345.403	0.960	30	40	ECEB	
O=C(O)CN1C(=O)/C(=N\N2C(=O)CSC2=S)c2ccccc21	2276312	HUFJNSODEZSGHA-KAMYIIQDSA-N	335.366	0.682	30	40	ECEB	
CC(=O)N1CCC(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1	30936534	SWCFUNQCTGBNBH-UHFFFAOYSA-N	341.415	0.860	30	40	ECEB	
C=CCNC(=O)NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1	35436211	YKMBNCSFHLUENK-UHFFFAOYSA-N	329.360	0.367	30	40	ECEB	
CO/N=[N+](\[O-])CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)C1	100219028	AEQUJCKIAVDMEO-VKAVYKQESA-N	346.340	0.140	30	40	ECEB	
COc1ccc(CN2C[C@@H](/C(O)=N/S(C)(=O)=O)CC2=O)cc1	96403225	QCRBYXVXEZAHJF-NSHDSACASA-N	326.374	0.960	30	40	ECEB	
CN(C)C(=NCC1CCN(S(=O)(=O)C(F)F)CC1)N(C)C	252508817	XURYYTDEYYYZQH-UHFFFAOYSA-N	326.413	0.730	30	40	ECEB	
CN(C)S(=O)(=O)N1CCN(Cc2cn3ccccc3c2C#N)CC1	32825351	XXOHDHNIMCPMJQ-UHFFFAOYSA-N	347.444	0.735	30	40	ECEB	
C#CC[C@H](NC(=O)[C@@H]1COc2ccc(Br)cc21)C(N)=O	95443592	YIINGHTWYBDION-MNOVXSKESA-N	337.173	0.919	30	40	ECEB	
C[C@]12CN(C(=O)NCCc3ccc(C#N)cc3)C[C@]1(C)C(=O)NC2=O	1615058187	YCGACZJQWUPSLA-QZTJIDSGSA-N	340.383	0.795	30	40	ECEB	
COc1ccccc1[C@@H](O)CNc1c(C#N)c(=O)n(C)c(=O)n1C	42109765	KBRTZXSDJDEUOD-LBPRGKRZSA-N	330.344	0.110	30	40	ECEB	
CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](COC(C)=O)[C@@H]2O[C@@H]12	104212833	IWGYBQVSFIXCCV-WOYTXXSLSA-N	335.356	0.763	30	40	ECEB	
CCOc1ccc2nc(N=C3NCN(CCO)CN3)nc(C)c2c1	20634267	QGFYWYBSDIHCPT-UHFFFAOYSA-N	330.392	0.727	30	40	ECEB	
Cc1ccc(S(=O)(=O)/N=C(\O)OCCN2CCOCC2)cc1	35585782	ASIHOUBIAOCZLO-UHFFFAOYSA-N	328.390	0.947	30	40	ECEB	
C#CCNC(=O)CNC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1	50666206	BPFZSAREKFICPL-CQSZACIVSA-N	329.356	0.283	30	40	ECEB	
CC(C)(C)[C@H](O)CN1CCN(CC(=O)NC2(C#N)CCCC2)CC1	69627818	QXMCYDDPOHKFGN-OAHLLOKOSA-N	336.480	0.964	30	40	ECEB	
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)Cc1cc(C)no1	330125127	IHAVEKNVQNLXAY-LLVKDONJSA-N	334.419	0.488	30	40	ECEB	
CN(C)CCO[C@H]1CN(C(=O)c2ccc(C#N)cc2)[C@@H]2COC[C@@H]21	96184999	CEBCLWCXNHXBLR-BBWFWOEESA-N	329.400	0.976	30	40	ECEB	
C#CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCN(C)CC1	226278295	UUYNYQRETRPNJD-UHFFFAOYSA-N	325.372	0.809	30	40	ECEB	
NS(=O)(=O)C[C@H]1CCCN1C(O)=Nc1cnn(CC(F)F)c1	330709862	SQOWFVXJBWKTLJ-SECBINFHSA-N	337.352	0.447	30	40	ECEB	
Cn1cc(N2CC[C@H](NC(=O)NCC#Cc3ccccc3)C2=O)cn1	72287580	UWTCMKFEYYVPKM-INIZCTEOSA-N	337.383	0.876	30	40	ECEB	
CN1CCCN(CC#N)CCN(CC#N)CCCN(CC#N)CC1	68604556	QVGPHFNULFRXPE-UHFFFAOYSA-N	331.468	0.189	30	40	ECEB	
CNC(=O)[C@@]1(COC)CCCN1S(=O)(=O)c1ccc(C#N)cc1	591611853	DHCZDWGQEUJFMW-HNNXBMFYSA-N	337.401	0.474	30	40	ECEB	
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](O)C[C@@]5(C)CN4[C@@H]6[C@H]2[C@H](O)[C@H]1[C@@H](O)[C@H]73	103919478	PIWJSAMCEMZIDO-CEQXHAERSA-N	329.440	0.764	30	40	ECEB	
C#CCN(C(=O)CCNC(=O)OC(C)(C)C)[C@H]1CCS(=O)(=O)C1	69558326	DJIVERBFVMYZCJ-LBPRGKRZSA-N	344.433	0.550	30	40	ECEB	
C=CCN(C1CC1)S(=O)(=O)CS(=O)(=O)N(CC=C)C1CC1	585115067	LCBMDQOXDZGQNB-UHFFFAOYSA-N	334.463	0.904	30	40	ECEB	
N#Cc1cc(F)cc(S(=O)(=O)N2CC(N[C@@H]3CCOC3)C2)c1	1615056102	UWIUVKZTNYPFSA-GFCCVEGCSA-N	325.365	0.449	30	40	ECEB	
CCCc1n[nH]c([C@@H]2CN(CC(=O)N[C@@](C)(C#N)C3CC3)CCO2)n1	76049223	HPXPNCWCQRNRBH-GUYCJALGSA-N	346.435	0.939	30	40	ECEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCCNC(C)=O)cc1	8327681	UJBBTZZSVSBDST-UHFFFAOYSA-N	325.390	0.017	30	40	ECEB	
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	77311956	JXLKQDFJNOXCNT-OXGONZEZSA-N	333.425	0.307	30	40	ECEB	in-vitro
CS(=O)(=O)N1CCC(NC(=O)NCc2cccc(C#N)c2)CC1	40520748	HZTPCEFGRAHOHF-UHFFFAOYSA-N	336.417	0.781	30	40	ECEB	
CCN1C(=O)[C@H](CC(=O)OC)S/C1=N\c1nc[nH]c1C(=O)NC	4817910	VOHCYLRXDDLNKJ-OBTJNOFFSA-N	339.377	0.284	30	40	ECEB	
Cc1noc([C@@H]2C[C@H](NS(=O)(=O)c3ccc(C#N)cc3)CN2C)n1	12530052	SSGSHRIAZJRHPU-JSGCOSHPSA-N	347.400	0.973	30	40	ECEB	biogenic,in-vitro
C#CC[C@@H](NC(=O)c1cn(-c2cccc(Cl)c2F)nn1)C(N)=O	95988962	XPDPIUXDLLZYCZ-SECBINFHSA-N	335.726	0.667	30	40	ECEB	
CC(=O)Nc1nc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cs1	29750324	RWWWGGZIXDEJHA-UHFFFAOYSA-N	331.357	0.680	30	40	ECEB	
CS(=O)(=O)/N=C(\O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1	71892361	FBPBHLBJDXXPFT-UHFFFAOYSA-N	335.267	0.945	30	40	ECEB	
Cc1ccc(S(=O)(=O)O/N=C(\C#N)C(=O)N2CCOCC2)cc1	67172616	ZAKYFRWOWRROJP-DTQAZKPQSA-N	337.357	0.439	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)OCc2nnc(CC)o2)cc1	32868720	YQAYAXXDHOEWQZ-UHFFFAOYSA-N	349.368	0.901	30	40	ECEB	
CC(=O)NCCNC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1	43140922	OCWGYIHQTUGWJB-UHFFFAOYSA-N	346.391	0.391	30	40	ECEB	
CN(CC(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccc(C#N)cc1	25098642	MVOWELJLHHFPJI-ZDUSSCGKSA-N	337.401	0.474	30	40	ECEB	
N/C(=N/C[C@H]1CCCS1(=O)=O)N1CCN(c2ccccn2)CC1	95967118	PGYMCPLTILLHFW-CYBMUJFWSA-N	337.449	0.096	30	40	ECEB	
CC(=O)N1CCC(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)CC1	48236036	XQFAHQVJIBCLAT-UHFFFAOYSA-N	344.415	0.923	30	40	ECEB	
COCCC/N=C(/NCCOC)NCc1ccnc(-n2cccn2)c1	95962614	PMORUMRNZDGDRB-UHFFFAOYSA-N	346.435	0.985	30	40	ECEB	
CCCCN1C(=O)C(=O)C2=C(C)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213	2192797	HODHUBOSQRYPNL-AEFFLSMTSA-N	345.351	0.237	30	40	ECEB	
C=CC[S@@](=O)C[C@H](O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	104277381	LWKOLMADZLFMAF-SONXGWPDSA-N	336.457	0.563	30	40	ECEB	
C#CCn1cc(CN(C)S(=O)(=O)c2ncn(C)c2Cl)cn1	95966893	OBSJDPKCNHVDBI-UHFFFAOYSA-N	327.797	0.724	30	40	ECEB	
C=CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC	8271711	CCIUGUYFARIPKR-UHFFFAOYSA-N	340.401	0.632	30	40	ECEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC[C@@H]2C[C@H](C)O)CC1	110705712	MBZVZEQGMPFCBX-BBWFWOEESA-N	336.480	0.914	30	40	ECEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)C(=O)NCC)cc1	8315544	QOEOCXRQKURYIF-NSHDSACASA-N	339.417	0.405	30	40	ECEB	
CCOC(=O)/C(C#N)=c1\[nH]/c(=C(/C#N)C(=O)OCC)c2ccccc12	4158462	UJMGADAHKHYXHI-VMNXYWKNSA-N	337.335	0.643	30	40	ECEB	
CC[C@H](C)NC(=O)CCN/C(=N\C1CC1)NCCN1CCOCC1	73373877	PXXMOBJPQFZNJZ-AWEZNQCLSA-N	339.484	0.321	30	40	ECEB	
CCOC(=O)NC(=O)COC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	17223441	WGTUBWCVWZEDFB-UHFFFAOYSA-N	349.343	0.612	30	40	ECEB	
C=CCN(CC(=O)NCCOC)S(=O)(=O)c1ccccc1F	9723202	LRIVYIHKBUMKMK-UHFFFAOYSA-N	330.381	0.765	30	40	ECEB	
N#CCCn1ncc2c(N3CCC[C@@H](N4CCNC4=O)C3)ncnc21	97200011	GKSDXCJWIFKXTC-GFCCVEGCSA-N	340.391	0.734	30	40	ECEB	
Cn1cnc2c1CCN(C(=O)C1(C#N)CC1)[C@@H]2CN1CCOCC1	96084884	BYLQKMFNCXRNJA-CQSZACIVSA-N	329.404	0.482	30	40	ECEB	
NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc(O)nn1	85558702	GEEVWMZMBACBOO-UHFFFAOYSA-N	326.312	0.093	30	40	ECEB	
Cn1cnc(S(=O)(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)c1	225491332	JQIZCOQIFYOVQU-LLVKDONJSA-N	348.388	0.314	30	40	ECEB	
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1CC(=O)N1CCCC1	218572177	PXDKBYCKYIIPTP-UHFFFAOYSA-N	325.372	0.697	30	40	ECEB	
N#Cc1c2n(c(=O)n(Cc3noc(-c4ccco4)n3)c1=O)CCC2	44965992	HSFXOGORTVTRIB-UHFFFAOYSA-N	325.284	0.519	30	40	ECEB	
N#CCCN(CCC#N)C(=O)CNc1ccc(Cl)nc1C(N)=O	89794164	IMBWWYQLGIADCP-UHFFFAOYSA-N	334.767	0.902	30	40	ECEB	
C[C@@H]1Cc2cc(C(=O)Cn3cnc(C#N)n3)ccc2N1S(C)(=O)=O	12925961	FIDLSXCRSYTESG-SNVBAGLBSA-N	345.384	0.743	30	40	ECEB	
C#CCNC(=O)CN1CCN(Cc2nc(-c3ccccc3)no2)CC1	95349873	XIGSCVNYTJAVRE-UHFFFAOYSA-N	339.399	0.604	30	40	ECEB	
C#CCN(C(=O)c1ccc2c(c1)ncn2C)[C@@H]1CCS(=O)(=O)C1	95435316	HOVWXVONTYGDLI-CYBMUJFWSA-N	331.397	0.836	30	40	ECEB	
N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1	225479713	FJRZQZWVPBTNBZ-JTQLQIEISA-N	326.316	0.115	30	40	ECEB	
CC(C)C/N=C(/NCC(=O)N(C)C)N[C@@H]1CCN(c2ccccn2)C1	195563379	OHSYYBQLDUJAMX-OAHLLOKOSA-N	346.479	0.940	30	40	ECEB	
CCOC(=O)COc1ccc(/C=N/Nc2nnc(C)n2N)cc1OC	5716922	IOXQKYDQBKPKOF-CAOOACKPSA-N	348.363	0.697	30	40	ECEB	
CC12CN3CC(CN(C3)C1)/C2=N/N=C1\C2CN3CN(C2)CC1(C)C3	19327889	ZRLFFTQHHBROHX-VBGLAJCLSA-N	328.464	0.233	30	40	ECEB	
COc1ccc2cc(/C=N/C34CN5CN(CN(C5)C3)C4)c(=O)[nH]c2c1	79498043	NNSJHFUVPZJREH-KPSZGOFPSA-N	339.399	0.514	30	40	ECEB	
CS(=O)(=O)O[C@@H]1CN(Cc2ccccc2)C[C@H]1OS(C)(=O)=O	100019709	XABHJMSICWHIOS-CHWSQXEVSA-N	349.430	0.192	30	40	ECEB	
COCCN(CCC#N)S(=O)(=O)c1ccccc1S(C)(=O)=O	96404019	REWUNZLQXWVHNR-UHFFFAOYSA-N	346.430	0.641	30	40	ECEB	
Cc1nc(N2C[C@H]3CN(c4nccnc4C#N)C[C@@H]3C2)nc(O)c1F	1888859959	CGLNPAZYCHPCSI-GHMZBOCLSA-N	341.350	0.864	30	40	ECEB	
C#CCN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)OC)o1	71886595	ASUVKOMIMYVFAQ-LLVKDONJSA-N	327.358	0.869	30	40	ECEB	
C[C@@H](COc1cccc(C#N)c1)OC(=O)CNC(=O)Cn1cncn1	71913787	DHKKAWPGIUFWFY-LBPRGKRZSA-N	343.343	0.277	30	40	ECEB	
CCN(CC)S(=O)(=O)c1ccc([C@@H](C#N)C(=O)COC)nc1	69879195	LJLYIMDPVQNBIX-GFCCVEGCSA-N	325.390	0.935	30	40	ECEB	
C=C(C)COc1cccc(NC(=O)C(=O)N2CCO[C@H](C(N)=O)C2)c1	67562650	ZIVQOBYVXVTBCR-AWEZNQCLSA-N	347.371	0.293	30	40	ECEB	
C=CC[S@](=O)C[C@@H](O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	519317	LWKOLMADZLFMAF-LEKSOVDPSA-N	336.457	0.563	30	40	ECEB	biogenic
CCCc1occc1C(=O)[C@H](C#N)C(=O)N1CCS(=O)(=O)CC1	225602835	PARBZVCGIWOROF-LBPRGKRZSA-N	338.385	0.812	30	40	ECEB	
O=C([C@@H]1CC[C@H]2O[C@@H]2C1)N1CCN(C(=O)[C@@H]2CC[C@H]3O[C@@H]3C2)C1=O	100576992	NLRDETPBHSWRMD-FAYOZSNISA-N	334.372	0.912	30	40	ECEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CNC)nn1	8300187	MNPRMJHLCGSIKE-IMJJTQAJSA-N	332.452	0.352	30	40	ECEB	biogenic,in-vitro
Cc1ccc2nc(C3=C(N)N(CCN4CCOCC4)CC3=O)[nH]c2c1	19794057	YNCQOWQVWOONQK-UHFFFAOYSA-N	341.415	0.716	30	40	ECEB	
COCCN(CCC#N)S(=O)(=O)c1cccc(-n2cnnn2)c1	69738197	GQXAMZYPSOOJSL-UHFFFAOYSA-N	336.377	0.213	30	40	ECEB	
C#CCNC(=O)CN1CCCN(c2ccc(F)cc2[N+](=O)[O-])CC1	69845556	NIMNPEFXEYKQGE-UHFFFAOYSA-N	334.351	0.995	30	40	ECEB	
N#Cc1ccc(CN2CCO[C@@H](C(=O)N3CCOCC3)C2)c(F)c1	1889119560	DXGIUJLRQBLDFZ-MRXNPFEDSA-N	333.363	0.757	30	40	ECEB	
CCC(=O)NC/C(O)=N/S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	71913730	HKLHLJHZPVRPRX-UHFFFAOYSA-N	329.334	0.907	30	40	ECEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C(/C)[C@H]2CCOC2=O)cc1	5412317	YHOQIKKFTVFVOM-WPBJZHHJSA-N	339.373	0.862	30	40	ECEB	
Cn1c(=O)cc(N2CCC[C](N)C2)n(Cc2ccccc2C#N)c1=O	1560410668	DFVCWIOLRLDDAZ-UHFFFAOYSA-N	338.391	0.558	30	40	ECEB	
Cc1nc(N2CCN(c3nccnc3C#N)CC2)cc(-n2cccn2)n1	1889139533	WBPRAIMIESGZEX-UHFFFAOYSA-N	347.386	0.959	30	40	ECEB	
C=C(C)Cn1c(NCCCn2ccnc2)nc2c1c(=O)[nH]c(=O)n2C	1859010	FAOPOJIKSYTPOQ-UHFFFAOYSA-N	343.391	0.698	30	40	ECEB	biogenic
C[C@@](C#N)(NC(=O)CNC[C@H]1CCCN1c1cccnn1)C1CC1	72276725	JOFBCXLRCPMDTG-PBHICJAKSA-N	328.420	0.843	30	40	ECEB	
C[C@@H]1CN(C)CCN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1	89938042	UCMSUIKXKJOZKA-CYBMUJFWSA-N	335.429	0.636	30	40	ECEB	
CN(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccsc1	26720535	WHWMZIVAAXVRNY-LBPRGKRZSA-N	333.417	0.732	30	40	ECEB	
C=CCN1C(=O)N=C(O)/C(=C(\CC)NCCN2CCOCC2)C1=O	101234292	FYVLTRNZFDOQQQ-SEYXRHQNSA-N	336.392	0.677	30	40	ECEB	
N#Cc1ccnc(N2CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c1	43483293	JQZATOHLNQKZRR-CYBMUJFWSA-N	334.401	0.037	30	40	ECEB	
N#Cc1ccc(OC[C@H](O)Cn2nnn(-c3ccccc3)c2=O)cc1	14076060	UMNOETXYUUOHEL-OAHLLOKOSA-N	337.339	0.741	30	40	ECEB	
Cc1ncc([N+](=O)[O-])n1CC(=O)N1CCN([C@H](C#N)C(C)C)CC1	96001636	CMIWSZPGPZOYJF-CYBMUJFWSA-N	334.380	0.792	30	40	ECEB	
C=CCNC(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1	12030047	RMALKCHCPLXQRT-ZDUSSCGKSA-N	343.426	0.563	30	40	ECEB	
C=CCNC(=O)CN1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1	23249153	MLZLYCUVMOZIRG-UHFFFAOYSA-N	347.444	0.404	30	40	ECEB	
N#Cc1nn(-c2ccc([N+](=O)[O-])cc2)nc1N1CCN(CCO)CC1	256049361	ZNIVUHXJDNYDJO-UHFFFAOYSA-N	343.347	0.161	30	40	ECEB	
C[C@@H](NC(=O)C[C@@H]1S/C(=N\N=C\c2ccco2)NC1=O)C(=O)O	4926164	QCJKXMUQFJCAJK-GOTUDJMTSA-N	338.345	0.181	30	40	ECEB	
CC(C)(C)/[N+]([O-])=C\c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O	100376877	OVTCHWSLKGENKP-KPKJPENVSA-N	337.375	0.908	30	40	ECEB	
CS(=O)(=O)OC[C@H]1[C@@H]2C=C[C@H]([C@H]3C=C[C@@H]32)[C@H]1COS(C)(=O)=O	101045776	UGHUHIYFXSJKFT-DHRKEOQWSA-N	348.442	0.789	30	40	ECEB	
C#CCN1CCC(C(=O)NCCNC(=O)Cc2ccccc2)CC1	65414080	XOMRUNHALVTEQF-UHFFFAOYSA-N	327.428	0.807	30	40	ECEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)NC2(CCSCC2)C1=O	69539020	KGSHJCUHLSKQDN-CQSZACIVSA-N	338.433	0.858	30	40	ECEB	
Cn1c(Nc2cnn(C[C@@H]3CCCO3)c2)c(C#N)c(=O)n(C)c1=O	40549365	KEKDYMTWRYXHAV-NSHDSACASA-N	330.348	0.075	30	40	ECEB	
C=CCN1CCC(NC(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)CC1	71882567	FMRXOMYMWNNAHX-CQSZACIVSA-N	344.481	0.360	30	40	ECEB	
CC1(C)OB(c2cncc(C(=O)CS(C)(=O)=O)c2)OC1(C)C	202748566	RIFWHLOFZGGLSB-UHFFFAOYSA-N	325.195	0.608	30	40	ECEB	
N#C[C@@H](C(=O)/C=C/c1ccccc1)C(=O)N1CCS(=O)(=O)CC1	101093454	SXWRQHDVENKLHB-UZYOAWRESA-N	332.381	0.666	30	40	ECEB	
C#CCN(C(=O)c1ccc2c(c1)ncn2C)[C@H]1CCS(=O)(=O)C1	95435317	HOVWXVONTYGDLI-ZDUSSCGKSA-N	331.397	0.836	30	40	ECEB	
Cn1c(O)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O	5390585	MQMHNKXXDIDTRZ-VMPITWQZSA-N	331.284	0.594	30	40	ECEB	
COc1nn(C)cc1C(=O)NCC#CCOc1ccc2c(c1)OCO2	90730871	GCIGGBBABRQWSJ-UHFFFAOYSA-N	343.339	0.970	30	40	ECEB	
C=CCN1CCO[C@H]2CN(C(=O)Cn3ccccc3=O)CC[C@@H]2C1	1565550477	BJNKMOBIFYQZEG-CVEARBPZSA-N	331.416	0.584	30	40	ECEB	
NC(N)=NC1=NC(=O)[C@@H](CC(=O)Nc2ccc3c(c2)OCCO3)S1	15107497	LGUFZZPLPCJECU-SNVBAGLBSA-N	349.372	0.058	30	40	ECEB	
CN1CCN(CCNS(=O)(=O)c2ccc(C#N)cc2Cl)CC1	195574128	QAWPFOYSNWAIGG-UHFFFAOYSA-N	342.852	0.737	30	40	ECEB	
C#CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1OC	225403924	SOLISWGHKQPOPB-GOEBONIOSA-N	329.400	0.696	30	40	ECEB	biogenic,in-vitro
Cn1c(N2CCN(Cc3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O	28707146	MOJPJVNMBVZISL-UHFFFAOYSA-N	339.399	0.278	30	40	ECEB	
COc1cc(/C=C2/C(=O)N/C(=N\C(C)=O)N2C)ccc1OC(C)=O	5602227	SZPUPKORCAXFCG-GHXNOFRVSA-N	331.328	0.926	30	40	ECEB	
C=CCN1CCN(C)C(=O)[C@@]12CCN(C(=O)Cc1ccc(F)cn1)C2	1565545524	JLXYFWSDYDFRNU-SFHVURJKSA-N	346.406	0.694	30	40	ECEB	
CCOc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)NC(N)=O)S2)cc1	4387555	JVGCJURWVUVSJD-SNVBAGLBSA-N	336.373	0.889	30	40	ECEB	
C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)NCCC#N)C1=O	31767482	LYKUXJJSVJWDFZ-OAHLLOKOSA-N	336.298	0.762	30	40	ECEB	
C=CCNC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	113937233	FAZUSZULHVAVBK-UHFFFAOYSA-N	343.361	0.672	30	40	ECEB	
COc1cc(C/N=C(/N)NCCCN2CCOCC2)cc(OC)c1	69707184	VBYYAROXXISJFL-UHFFFAOYSA-N	336.436	0.830	30	40	ECEB	
Cc1n(CCO)c([N+](=O)[O-])c[n+]1CC(=O)c1cccc([N+](=O)[O-])c1	27529723	VQCBKLBRQQAXRC-UHFFFAOYSA-N	335.296	0.776	30	40	ECEB	
N/C(=N/CCC(=O)N1CCCC1)N1CCN(c2nccs2)CC1	195529961	KWRQEIYZSXRZNH-UHFFFAOYSA-N	336.465	0.592	30	40	ECEB	
Cc1nn(C)c(C)c1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1	225802984	URQBTFKQKJVGOB-LBPRGKRZSA-N	326.360	0.992	30	40	ECEB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc(C#N)c(Cl)c1	58175327	NCHNEVMBQLBDOS-UHFFFAOYSA-N	331.781	0.334	30	40	ECEB	
NC(=S)/C(=N/Nc1ccc(O)c(C(=O)O)c1)C(=O)N1CCCC1	4468960	WGNYPTHBIIFECV-BOPFTXTBSA-N	336.373	0.767	30	40	ECEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccc(O)c3)n2C)n(C)c1=O	4813213	SYGKMUCVUDDWKB-LZYBPNLTSA-N	328.332	0.122	30	40	ECEB	
N#Cc1c(CN2CCC[C@@H](CNS(N)(=O)=O)C2)cn2ccccc12	69879578	CYGQLJPYOZSMID-ZDUSSCGKSA-N	347.444	0.816	30	40	ECEB	
C#CC[C@@H](NC(=O)Nc1ccccc1N1CCN(C)CC1)C(N)=O	95467227	YNEVPKVKLWDPLD-CQSZACIVSA-N	329.404	0.437	30	40	ECEB	
C#Cc1cccc(NC(=O)N(C)C[C@@H](O)CN2CCN(C)CC2)c1	96424068	MKLKAFMFUHRSJM-QGZVFWFLSA-N	330.432	0.740	30	40	ECEB	
COCCN1C[C@@H](C(=O)NCCNc2cccc(F)c2C#N)CC1=O	65415486	AOQVRXTWOKXIDT-LBPRGKRZSA-N	348.378	0.720	30	40	ECEB	
C=CCNC(=S)NCCN1CCN(C(=S)NCC=C)CC1	5426476	ONNJEMARVURGPF-UHFFFAOYSA-N	327.523	0.315	30	40	ECEB	
C=CCNC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCN(C)CC1	22795734	WPEIJTIXJLRSMU-INIZCTEOSA-N	348.422	0.533	30	40	ECEB	
O=C([C@@H]1CC[C@H]2O[C@H]2C1)N1CCN(C(=O)[C@@H]2CC[C@H]3O[C@@H]3C2)C1=O	100576988	NLRDETPBHSWRMD-UQPQVDFHSA-N	334.372	0.912	30	40	ECEB	
C#CCNC(=O)CNC(=O)N[C@H](C)c1ccc(N2CCOCC2)cc1	69570784	BQZJMHXFKBSWPC-CQSZACIVSA-N	344.415	0.633	30	40	ECEB	
COCCN1CCC[C@@H](NC(=O)C(=O)Nc2ccc(CC#N)cc2)C1	78602759	IESOZFCSJOZLTH-MRXNPFEDSA-N	344.415	0.918	30	40	ECEB	
NS(=O)(=O)c1ccc(-c2ccc(/C=N/Nc3nnn[nH]3)o2)cc1	16429470	NTIAHEYQKULFSO-VGOFMYFVSA-N	333.333	0.553	30	40	ECEB	
N#Cc1ccnc(O[C@@H]2CCCN(C(=O)CN3CCOC3=O)C2)c1	575605078	HDDAQECFUOFZSW-CYBMUJFWSA-N	330.344	0.775	30	40	ECEB	
N#CC1(C(=O)N2C[C@H]3ON=C(C(=O)N4CCCC4)[C@H]3C2)CCCC1	1565552012	NKNTUMWDJPGJQA-QWHCGFSZSA-N	330.388	0.906	30	40	ECEB	
COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(=O)OC)cc1	286141	KCDUIMZNSHGACT-AWEZNQCLSA-N	347.323	0.931	30	40	ECEB	
C[C@H](OC(=O)CC[C@@H]1NC(=O)NC1=O)C(=O)Nc1ccccc1C#N	12946022	RDPXNEJUSKSNSV-CABZTGNLSA-N	344.327	0.417	30	40	ECEB	
C=CCNC(=O)Cn1nnc([C@@H](NC(=O)c2ccccc2)C2CC2)n1	71910995	LESVPWBTHXODBZ-HNNXBMFYSA-N	340.387	0.856	30	40	ECEB	
C#CCNC(=O)CN1CCCc2ccc(S(=O)(=O)N(C)C)cc21	72291842	TZTMRNPPFYRXIL-UHFFFAOYSA-N	335.429	0.439	30	40	ECEB	
Cn1cc(N2CC[C@@H](NC(=O)NCC#Cc3ccccc3)C2=O)cn1	72287581	UWTCMKFEYYVPKM-MRXNPFEDSA-N	337.383	0.876	30	40	ECEB	
COC(=O)C(C(=O)CSc1nnnn1C)=C1Nc2ccccc2N1	5742548	FVKUQHJZNIQVIN-UHFFFAOYSA-N	346.372	0.794	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](OC)c2ccccc2)CC1	79049270	OOBQDNMASQFJAJ-GOSISDBHSA-N	343.427	0.658	30	40	ECEB	
CCn1c(=O)c(/C(C)=N/C(CO)(CO)CO)c(O)c2ccccc21	101156770	KOVIUKYBNHUVAT-WOJGMQOQSA-N	334.372	0.252	30	40	ECEB	
C#CCNC(=O)CNC(=O)c1cc(Br)cnc1N(C)C	71904531	OPHJPUSHIIZCQG-UHFFFAOYSA-N	339.193	0.389	30	40	ECEB	
C=CC[S@](=O)C[C@H](O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	519316	LWKOLMADZLFMAF-RQHSMIJDSA-N	336.457	0.563	30	40	ECEB	biogenic
COCCN1CCN(/C(O)=N/[C@@H]2CCCS(=O)(=O)C2)C[C@H]1C	329835215	LIICKNFLLJSYFH-CHWSQXEVSA-N	333.454	0.130	30	40	ECEB	
O=C1CN(/C(O)=N/C[C@H]2CCCS(=O)(=O)C2)CN1CC1CC1	329409033	BLNKLCLIKWIZTD-GFCCVEGCSA-N	329.422	0.237	30	40	ECEB	
N#Cc1cnc(N2CCO[C@H](C(=O)N3CCOCC3)C2)c(Cl)c1	1889101446	ZMUHNPSPAGOJTN-ZDUSSCGKSA-N	336.779	0.671	30	40	ECEB	
CCOC(=O)/C(C#N)=N/OCC(=O)N1CCN(c2ccccc2)CC1	3324332	LKVIPSYYVUQBKR-XDJHFCHBSA-N	344.371	0.794	30	40	ECEB	
C#CCNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	8389754	MUIVYHBQNGBQKM-STQMWFEESA-N	336.413	0.848	30	40	ECEB	
C/N=C(/NCCCOCCOC)NCCNc1ncccc1C#N	95397723	LDUGUXJPJRZOJZ-UHFFFAOYSA-N	334.424	0.583	30	40	ECEB	
C=C(C)COc1cccc(NC(=O)C(=O)N2CCO[C@@H](C(N)=O)C2)c1	67562654	ZIVQOBYVXVTBCR-CQSZACIVSA-N	347.371	0.293	30	40	ECEB	
C#CCNC(=O)c1ccccc1NCC(=O)NCC(=O)N1CCCC1	58171399	GBCWYFFUEARVIN-UHFFFAOYSA-N	342.399	0.200	30	40	ECEB	
C#CCn1cc(CN(C)S(=O)(=O)c2cc(Cl)cnc2N)cn1	95433869	RYKYYTGFLTWOHT-UHFFFAOYSA-N	339.808	0.968	30	40	ECEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1ccncc1	9476608	CTZSFIAKVKXLJU-DXRQZAHDSA-N	338.414	0.532	30	40	ECEB	
N#Cc1ncn(CC(=O)N2CCN(CCOc3ccccc3)CC2)n1	14144159	AUMSMKSOWYAXEI-UHFFFAOYSA-N	340.387	0.373	30	40	ECEB	
N#Cc1ccc(N2C[C@@]3(CCN(C(=O)c4nc[nH]n4)C3)CC2=O)cc1	96077446	BESRXRREBLIEBB-KRWDZBQOSA-N	336.355	0.946	30	40	ECEB	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)/C(=N/NC(N)=S)C1	5497749	VKVVDOGXKPGZPR-JLHYYAGUSA-N	327.391	0.666	30	40	ECEB	
CCn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2C)n(C)c1=O	36693392	OWNLEUIISUKLMD-RQZCQDPDSA-N	327.348	0.295	30	40	ECEB	
N#Cc1c2n(c(=O)n(CC(=O)N3CCCCCCC3)c1=O)CCC2	7018779	ISJNVBYAZVUYAC-UHFFFAOYSA-N	330.388	0.621	30	40	ECEB	
CCCC(=O)[C@H](CC)[C@]1(C(=O)OC)N=C(S)NC(=O)[C@H]1C#N	5781868	PWHDCODPZMKVHH-QIBSRJKCSA-N	325.390	0.849	30	40	ECEB	
C/N=C(\N)N1CCN(c2ncc(Br)c(OC)n2)CC1	97229800	IFQKMXIJFJOPRZ-UHFFFAOYSA-N	329.202	0.314	30	40	ECEB	
C=CCNC(=O)C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2	10250634	KZVFAIUPPXEANM-UHFFFAOYSA-N	340.405	0.307	30	40	ECEB	
N#Cc1nccnc1O[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1	225490197	SPTXCYFAXRORPC-LBPRGKRZSA-N	345.384	0.975	30	40	ECEB	
CCNS(=O)(=O)[C@@H]1CCN(Cc2cnc3ccc(C#N)cn23)C1	96499955	FIFQAGLIIGEKSP-CQSZACIVSA-N	333.417	0.720	30	40	ECEB	
N#Cc1ccccc1N1CCCN(C(=O)Cn2cc(CO)nn2)CC1	84497783	MAJXYMIHXGPVCU-UHFFFAOYSA-N	340.387	0.381	30	40	ECEB	
COC(=O)[C@@]1([C@@H]2CCCCCCC2=O)NC(=S)NC(=O)[C@@H]1C#N	6384952	FZNROJQLSKMTSQ-FTGAXOIBSA-N	337.401	0.582	30	40	ECEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)CN(C)S(C)(=O)=O)n1	58290187	RZEGJCLJTHVUEA-UHFFFAOYSA-N	339.377	0.960	30	40	ECEB	
Cc1ccccc1OCCN(C)c1c(C#N)c(=O)n(C)c(=O)n1C	14183301	WKZXSWDMANTXPM-UHFFFAOYSA-N	328.372	0.779	30	40	ECEB	
Cc1[nH]nc(NS(=O)(=O)c2cc(C(=O)N(C)C)n(C)c2)c1C#N	95995673	NVNJAKSJHZKDDB-UHFFFAOYSA-N	336.377	0.431	30	40	ECEB	
Cc1nc2n(n1)CCC[C@@H]2N/C(=N/C1CCCC1)NCC(=O)N(C)C	195563362	DVCRNJVYYYSTFY-AWEZNQCLSA-N	347.467	0.987	30	40	ECEB	
C=CCOC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2nnn(CC)c21	2055750792	YPPAAQRKAWIGIF-NSHDSACASA-N	326.422	0.892	30	40	ECEB	
N#Cc1ccnc(O[C@@H]2CCCN(C(=O)CN3C(=O)CCC3=O)C2)c1	575612241	KBPKFBQFKAZZGO-CYBMUJFWSA-N	342.355	0.472	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@H]2C[C@H](C)OC2=O)cc1	40479803	VPUHMLJRKJYJTF-GWCFXTLKSA-N	337.353	0.459	30	40	ECEB	
Cc1noc([C@@H]2CCCN(c3c(C#N)c(=O)n(C)c(=O)n3C)C2)n1	53576421	VSBBNBGWNQXBKF-SNVBAGLBSA-N	330.348	0.031	30	40	ECEB	
COc1ccc(C(=O)C[n+]2ccc(C(=O)NCCCO)cc2)cc1	26442248	PPIJPOFLAODDQR-UHFFFAOYSA-O	329.376	0.978	30	40	ECEB	
CC(C)N1C(=O)CN(CN2CCN(c3cc(C#N)ccn3)CC2)C1=O	71924452	WDYGTFCJEWXIGH-UHFFFAOYSA-N	342.403	0.705	30	40	ECEB	
COC(=O)CN(CC#N)C(=O)[C@H](C)S(=O)(=O)c1ccc(F)cc1	72292716	KNLZOLACZIFXGL-JTQLQIEISA-N	342.348	0.513	30	40	ECEB	
C/N=C(/NCCC(=O)NCc1ccccc1)N1CCN(C(C)=O)CC1	95350511	UMJOCOVJQBXJKN-UHFFFAOYSA-N	345.447	0.432	30	40	ECEB	
N#Cc1cc2c(nc1N1CCO[C@@H](C(=O)NC3CC3)C1)CCOC2	1888850274	ICDHMBNIFCHSGN-OAHLLOKOSA-N	328.372	0.510	30	40	ECEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C)cc1	5189126	WPXKJYXQIICJOI-LZYBPNLTSA-N	328.332	0.415	30	40	ECEB	
C[C@@H](C(=O)N1CCCN(c2ncccc2C#N)CC1)n1cncn1	55742110	SXWWABHEZVVRQX-ZDUSSCGKSA-N	325.376	0.845	30	40	ECEB	
CCCCCCCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	2193296	GHMYMBNVKKTJGK-UHFFFAOYSA-N	348.451	0.803	30	40	ECEB	
N#Cc1ccc(Oc2ccc(C(=O)NCCS(N)(=O)=O)cc2)nc1	72277897	NOQDUAFEIUVFOQ-UHFFFAOYSA-N	346.368	0.764	30	40	ECEB	
N#Cc1ccc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1	21630240	RROMORAYFDUPKF-UHFFFAOYSA-N	342.399	0.175	30	40	ECEB	
CC(=O)Nc1ccc([C@H]2O[C@]2(C(N)=O)C(=O)NCc2ccco2)cc1	4728580	IOMBLHGQKRSTGE-RHSMWYFYSA-N	343.339	0.850	30	40	ECEB	
C=CCCS(=O)(=O)N1CCN(S(=O)(=O)CCC=C)[C@H](C)C1	121217305	PACQOIJNDNUQCH-CYBMUJFWSA-N	336.479	0.804	30	40	ECEB	
N#Cc1cccnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O	9516122	RLPKYRBGWMATAZ-UHFFFAOYSA-N	343.368	0.695	30	40	ECEB	
C#CCNC(=O)CN1CCCN(C(=O)c2ccccc2COC)CC1	69894414	PZTRUDQPDPQFFB-UHFFFAOYSA-N	343.427	0.730	30	40	ECEB	
C#CCNS(=O)(=O)c1cccc(-c2nc(Cn3cccn3)no2)c1	72283445	YETXRPNRWKGUAB-UHFFFAOYSA-N	343.368	0.893	30	40	ECEB	
N=C(N/N=C/c1cc(Br)ccc1OCCO)N[N+](=O)[O-]	408719003	FFCMAGLAUGZTHJ-AWNIVKPZSA-N	346.141	0.460	30	40	ECEB	
Cc1nnc(CN(C)[C@@H]2CCN(CC(=O)NC3(C#N)CCCC3)C2)o1	78891377	MSIKCSOSHDEZPP-CQSZACIVSA-N	346.435	0.837	30	40	ECEB	
Cc1cc(NC(=O)CN2CCN(c3cc(C#N)ccn3)CC2)n(C)n1	43999515	MNEVSVZHNCFCFG-UHFFFAOYSA-N	339.403	0.756	30	40	ECEB	
COC(=O)CNC(=O)[C@H](C)N1CCCN(c2ccccc2C#N)CC1	76969703	QMDWYDXJNLGXCI-AWEZNQCLSA-N	344.415	0.748	30	40	ECEB	
Nn1cnnc1N/N=C/c1cc(I)ccc1O	98086393	JUMIACXAKSYICJ-UUILKARUSA-N	344.116	0.748	30	40	ECEB	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@H]2C[C@@H](C)OC2=O)cc1	40479801	VPUHMLJRKJYJTF-MFKMUULPSA-N	337.353	0.459	30	40	ECEB	
CNC(=O)[C@@H](C#N)C(=O)CCc1nc(=O)c2c(C)c(C)sc2[nH]1	104100814	SUCKVGQLLBUOCK-VIFPVBQESA-N	332.385	0.989	30	40	ECEB	
Cc1cc(C)n2nc(CCCNC(=O)N[C@@H](C)CO)c(C#N)c2n1	45569226	OKNYENLSORNHDO-NSHDSACASA-N	330.392	0.830	30	40	ECEB	
N#CCN1C(C(=O)N2CCOCC2)=C(O)c2ccccc2S1(=O)=O	5321988	DZTMFMVJUWFQFP-UHFFFAOYSA-N	349.368	0.300	30	40	ECEB	
C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(NC(C)=O)cc1	14199667	XFPSZMDKJYHBMA-SNVBAGLBSA-N	325.390	0.614	30	40	ECEB	
C=C(C)CN(CC)C(=O)CN1CCC[C@@H]([C@@]2(C)NC(=O)NC2=O)C1	72300827	QXDRPGMGVFCKLY-CXAGYDPISA-N	336.436	0.721	30	40	ECEB	
N#Cc1cc(F)cc(S(=O)(=O)N2CC(N[C@H]3CCOC3)C2)c1	1615056104	UWIUVKZTNYPFSA-LBPRGKRZSA-N	325.365	0.449	30	40	ECEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCCNC2=O)c1	60211985	INGMQSZOYVWKJC-ZDUSSCGKSA-N	337.401	0.159	30	40	ECEB	
CNC(=O)[C@@]1(COC)CCCN1C(=O)c1ncc(C#N)cc1Cl	591666331	XINGDOKFJUKLEC-HNNXBMFYSA-N	336.779	0.974	30	40	ECEB	
CN1CCN(C2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)C1=O	75131439	SZYQLWGGXRTSDK-QGZVFWFLSA-N	333.436	0.627	30	40	ECEB	
CN1N=C(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CCC1=O	71820632	AJFNMSPGKYNCQH-UHFFFAOYSA-N	326.360	0.210	30	40	ECEB	
CN(C[C@@H]1CN(CCn2cc(C#N)cn2)CCO1)c1cccnn1	83859274	LURYAIZDYFGQPJ-OAHLLOKOSA-N	327.392	0.382	30	40	ECEB	
NS(=O)(=O)N1CCN(CC#Cc2ccc(C(F)(F)F)cc2)CC1	96449206	HAFNZMFWHLSUEQ-UHFFFAOYSA-N	347.362	0.878	30	40	ECEB	
CC(=O)N1CCN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)CC1	44874850	RGTIQWKVVJUBSC-UHFFFAOYSA-N	330.388	0.487	30	40	ECEB	
O=C1C=C[C@@]23[C@H]4[C@@H]5[C@@H]6[C@@H]5[C@@H]2[C@]3(C1)[C@@H]6n1c(=O)n(-c2ccccc2)c(=O)n14	101044441	VTZFPEJCFLLINX-OWSMXQMVSA-N	345.358	0.918	30	40	ECEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2noc(CC(C)C)n2)c1=O	67097677	QXFDRCGTSUHOIW-UHFFFAOYSA-N	347.375	0.174	30	40	ECEB	
C=CCNC(=O)[C@H](C)S(=O)(=O)Cc1cccc(OCC(N)=O)c1	69419211	XFDPHENFAYPZQW-NSHDSACASA-N	340.401	0.156	30	40	ECEB	
CC(C)[C@H](C#N)NC(=O)[C@H]1CN(c2nccn3cnnc23)C[C@H]1C	89937117	SNKLSNXMASHVOY-AGIUHOORSA-N	327.392	0.861	30	40	ECEB	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	70454934	XRIRDTGIFOWQDB-CCGADRJDSA-N	346.379	0.883	30	40	ECEB	biogenic,in-vitro
Cc1cn2nc(N[C@H]3CCN(C(=O)c4cc(C#N)cn4C)C3)ccc2n1	576248856	NXPQSGJKPHBZEC-AWEZNQCLSA-N	349.398	1.575	30	40	ECEB	
CCCCCCCCCCCCNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	100691846	OBCUVDZSNDPSHI-XWTMOSNGSA-N	349.512	0.933	30	40	ECEB	
C=CCN1C[C@H](C(=O)O)CN2CCN(C(=O)c3ccc[nH]3)C[C@@H]2C1	96064140	NLEKIOKHMUYMHB-KBPBESRZSA-N	332.404	0.344	30	40	ECEB	
COc1cc([C@H]2[C@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)ccc1O	2491763	MDNYYRFXZQVXDF-VBNZEHGJSA-O	338.343	0.809	30	40	ECEB	
N#Cc1ccnc(N2CCN(C[C@@H](O)COC[C@H]3CCCO3)CC2)c1	44949637	KOUGYEJOTYPSAB-IAGOWNOFSA-N	346.431	0.632	30	40	ECEB	
CN(C)C(=NC[C@H]1CCCN(c2nccn3cnnc23)C1)N(C)C	96993676	KXXZDEURIQVBSQ-CYBMUJFWSA-N	330.440	0.820	30	40	ECEB	
N#Cc1ccc(NC[C@H]2CCN(CCCN3C(=O)CNC3=O)C2)nc1	97200716	IYQGDFDCHXXNJE-CQSZACIVSA-N	342.403	0.629	30	40	ECEB	
C=CCn1c(C)c(C)n2c3c(=O)n(CC(C)=O)c(=O)n(C)c3nc12	4314395	MWAJXIFQDFUQSM-UHFFFAOYSA-N	329.360	0.541	30	40	ECEB	
N#Cc1ccc(F)cc1CN1CCN(C(=O)CN2CCOCC2)CC1	95413129	NLTBFPWNKMWIFW-UHFFFAOYSA-N	346.406	0.674	30	40	ECEB	
CCOc1ccccc1-n1nc(C#N)c(N2CCN(CCO)CC2)n1	256048136	QYGIPOMMOHDRGO-UHFFFAOYSA-N	342.403	0.652	30	40	ECEB	
CNC(=O)NC(=O)[C@@H](C)N1CCCN(c2ncccc2C#N)CC1	58147637	NVKIMPLKQACKGK-GFCCVEGCSA-N	330.392	0.309	30	40	ECEB	
Cc1cnn(C[C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)c1	69950369	AWLSYXXHLZRFBV-LBPRGKRZSA-N	328.376	0.130	30	40	ECEB	
COC(=O)[C@H]1C[C@@H](O)CN(S(=O)(=O)c2ccc(C#N)s2)C1	592110013	AJJDHZZVAPIZNX-DTWKUNHWSA-N	330.387	0.164	30	40	ECEB	
Cc1cc(F)cc(C#N)c1S(=O)(=O)N1CCC[C@@](O)(C(=O)O)C1	1615587277	CUIKSTBJGJEVCQ-AWEZNQCLSA-N	342.348	0.606	30	40	ECEB	
C[C@H]1CCC[C@@H](C)N1CC(=O)NCCC(=O)ON1C(=O)CCC1=O	59673522	PTBUVACJFVXQTQ-TXEJJXNPSA-N	339.392	0.363	30	40	ECEB	
C#Cc1cccc(N(CC(=O)NC)CC(=O)N(C)C(C)(C)C#N)c1	58214369	GFOJLCAGSXPHKE-UHFFFAOYSA-N	326.400	0.981	30	40	ECEB	
C#CCOc1ccc(C(=O)NCCCn2c(=O)ccn(C)c2=O)cc1	521394057	LGNHORWAZLDAAS-UHFFFAOYSA-N	341.367	0.379	30	40	ECEB	
Cc1cc(N2CCOCC2)nc(N2CCN(CCO)CC2)c1C#N	71282713	OFTHAEKTIDYDQD-UHFFFAOYSA-N	331.420	0.213	30	40	ECEB	
CC(C)N1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1	40387398	IKJFBALAGXHTHW-UHFFFAOYSA-N	340.434	0.554	30	40	ECEB	
CCOCC(=O)N1Cc2ccnn2C[C@H](Oc2ccc(C#N)cn2)C1	248341726	ZPGBTHGYTVGNJN-OAHLLOKOSA-N	341.371	0.976	30	40	ECEB	
Cn1ccnc1CN1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)CC1	69454366	BTZVOKSYZVQPJO-KRWDZBQOSA-N	330.436	0.346	30	40	ECEB	
Cc1nc(CN2CCCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)no1	106907725	GHTWQVQHPVFCRP-QGZVFWFLSA-N	346.435	0.694	30	40	ECEB	
C#CCNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1	7814491	OPLMJTTZGJVGBY-CQSZACIVSA-N	330.384	0.844	30	40	ECEB	
C#CCCN1CCN(C(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2cccnc2)CC1	77613502	MXBILIVXYANRLF-SJLPKXTDSA-N	340.427	0.769	30	40	ECEB	
CCn1cc(C#N)c(=O)n([C@@H]2CCN(CC(F)(F)F)C2=O)c1=O	96410868	MUNNMIVXBXJILQ-SECBINFHSA-N	330.266	0.237	30	40	ECEB	
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	252694384	JXLKQDFJNOXCNT-DGXTUMSLSA-N	333.425	0.307	30	40	ECEB	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](C)c2ccccc2F)C1=O	58244476	IPROVFXDVJPVSB-SNVBAGLBSA-N	333.319	0.980	30	40	ECEB	
COc1ccc(CCNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1OC	13104464	HYVIHRCNAKBEFO-UHFFFAOYSA-N	344.371	0.627	30	40	ECEB	
CC/N=C(/NCCCN1CCOCC1)NCCN1CCCCC1	72271905	ZOUUQWYGZJTNEN-UHFFFAOYSA-N	325.501	0.750	30	40	ECEB	
CCCC(=O)[C@@H](CC)[C@]1(C(=O)OC)N=C(S)NC(=O)[C@H]1C#N	5781772	PWHDCODPZMKVHH-NUPCCRGMSA-N	325.390	0.849	30	40	ECEB	
CCN1CCN(c2c(C#N)c3c(c4nncn24)CN(C)CC3)CC1	13734090	UGKNRPAXJOWOTO-UHFFFAOYSA-N	325.420	0.731	30	40	ECEB	
N#Cc1c2n(c(=O)n(C[C@H](O)COc3ccc(F)cc3)c1=O)CCC2	22966370	RIDLGPOCJYBXKT-LBPRGKRZSA-N	345.330	0.407	30	40	ECEB	
COc1ccc(OC)c([C@H](O)Cn2c(=O)c(C#N)cn(C)c2=O)c1	58105336	JHRADSNNJYADNC-CYBMUJFWSA-N	331.328	0.169	30	40	ECEB	
N#Cc1c(CN2CCC[C@H](CNS(N)(=O)=O)C2)cn2ccccc12	69879574	CYGQLJPYOZSMID-CYBMUJFWSA-N	347.444	0.816	30	40	ECEB	
COCCN(C)S(=O)(=O)c1ccc(C#N)cc1N1CC[C@H](O)C1	1615050868	HELZAVDMEAGNKE-ZDUSSCGKSA-N	339.417	0.396	30	40	ECEB	
C=CCNS(=O)(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1	11904830	XXKBPAGKGMJXSU-JTQLQIEISA-N	344.414	0.463	30	40	ECEB	
N#Cc1ccc(N2CCC(C(=O)N3CCC[C@@H](C(N)=O)C3)CC2)nc1	65529332	ZIVNNJCMIKXGCQ-OAHLLOKOSA-N	341.415	0.894	30	40	ECEB	
N#CC1(NC(=O)CN2CCO[C@H](Cn3cccn3)C2)CCCCC1	69391114	KCKXHQZZLOYOPP-HNNXBMFYSA-N	331.420	0.927	30	40	ECEB	
CO/N=C/C(=O)N[C@@H]([C@H](NC(=O)/C=N/OC)C(C)C)C(F)(F)F	585127914	MHAIJPSEMAYUOI-DJIVDWLASA-N	340.302	0.439	30	40	ECEB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)NCCC#N)C1=O	31712143	YFJHDCRPUVCMIQ-SFHVURJKSA-N	340.383	0.972	30	40	ECEB	
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O	248237945	CTRCWYGGVOETGG-DRRXZNNHSA-N	347.452	0.697	30	40	ECEB	
COC1(CC(=O)N2CCC3(CC2)C(=O)N(CC#N)CCN3C)CCC1	1565544215	GFODMQHBPHEPGM-UHFFFAOYSA-N	348.447	0.604	30	40	ECEB