smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C1Nc2ccccc2/C1=N\NC(=S)N[C@@H]1CCS(=O)(=O)C1	5650256	QJSWMAGRGDBRDI-MRVPVSSYSA-N	338.414	-0.006	30	50	EBEA	
CCN1CCC[C@@H](N2CC(NC(=O)c3cnn(C)c3C#N)C2)C1=O	1775962456	LJFFKHPYJYSTHQ-CYBMUJFWSA-N	330.392	-0.283	30	50	EBEA	
CC(=O)OC[C@]12[C@H](C=C(C)C(=O)[C@@H]1O)O[C@H]1[C@H](O)C[C@@]2(C)[C@@]12CO2	257442621	IDGRYIRJIFKTAN-DXLVSSSBSA-N	338.356	-0.267	30	50	EBEA	endogenous,in-man
CCN1CCC[C@H](N2CC(NC(=O)c3cnn(C)c3C#N)C2)C1=O	1775962457	LJFFKHPYJYSTHQ-ZDUSSCGKSA-N	330.392	-0.283	30	50	EBEA	
CS(=O)(=O)N1CCC[C@H](/N=C(/O)N2CCS(=O)(=O)CC2)C1	329086610	UWQWANLDLOYYBI-JTQLQIEISA-N	339.439	-0.945	30	50	EBEA	
Cn1c(=O)c2c(ncn2CC(=O)N(CCC#N)CCC#N)n(C)c1=O	16056234	HFQUOXLQVUQDBH-UHFFFAOYSA-N	343.347	-0.910	30	50	EBEA	
C#CC[C@@H](NS(=O)(=O)c1c(C)csc1C(=O)OC)C(N)=O	170604015	KUCKDQUGIJINCO-MRVPVSSYSA-N	330.387	-0.001	30	50	EBEA	
CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)Cc3cccc(C#N)c3)C2)C1	685941325	CKGHACBOYQYTGH-CQSZACIVSA-N	340.383	-0.094	30	50	EBEA	
CC[C@@H](C)OCC(=O)NC1(C)CN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1	1875331708	VGRDIZFDNVSSQZ-SNVBAGLBSA-N	349.391	-0.545	30	50	EBEA	
C=CCn1c(S(=O)(=O)[C@@H](C)C(=O)NC2CCCC2)n[nH]c1=O	278543110	KEJHHJOFPZKECB-VIFPVBQESA-N	328.394	-0.022	30	50	EBEA	
COCCN1CCC[C@H]1C/N=C(/O)N1CCN(S(C)(=O)=O)CC1	329423398	GBYIGWYWVBTASB-ZDUSSCGKSA-N	348.469	-0.412	30	50	EBEA	
CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc(C#N)nc2)C[C@@H]1O	1529144259	VHCOIFLZAQPVRV-AAEUAGOBSA-N	338.389	-0.722	30	50	EBEA	
CN(C)C[C@@H]1COC2(O1)C([N+](=O)[O-])=CC(=[N+]([O-])O)C=C2[N+](=O)[O-]	100288862	NNJPFTZLWOFTKR-MRVPVSSYSA-N	330.253	-0.665	30	50	EBEA	
O=C(OCCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	200964972	BAEDSQYIIWWIFQ-UHFFFAOYSA-N	344.232	-0.579	30	50	EBEA	
C#CCCC1(CCNC(=O)c2cn(C[C@H]3CNCCO3)nn2)N=N1	2325900867	MHQLFTHSEQKMTA-GFCCVEGCSA-N	331.380	-0.038	30	50	EBEA	
C[C@@H](C(=O)N1CCCC1)N1CCN(/C(O)=N/Cc2ncn(C)n2)CC1	329012444	OXNRWMCRVSOBME-ZDUSSCGKSA-N	349.439	-0.142	30	50	EBEA	
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)Cn2nnnc2N)cc1	223206882	TYONSHNWTHGBSH-CHWSQXEVSA-N	343.347	-0.520	30	50	EBEA	
CCOC(=O)Cn1c(SCC#N)nc2c1c(=O)n(C)c(=O)n2C	6160219	BJEFJOFVLQQXBP-UHFFFAOYSA-N	337.361	-0.388	30	50	EBEA	
CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)C#CC3CCOCC3)C2)C1	685941269	BOWGOHDUPLHMOE-CYBMUJFWSA-N	333.388	-0.778	30	50	EBEA	
CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cc(C#N)cn1C	1704305520	RLCGRBYGOLUVIY-NWDGAFQWSA-N	340.405	-0.467	30	50	EBEA	
N#Cc1ccccc1CN1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21	95356093	ZKBUYZYLBREMPR-CVEARBPZSA-N	335.429	-0.166	30	50	EBEA	
CN(C)C[C@H]1COC2(O1)C([N+](=O)[O-])=CC(=[N+]([O-])O)C=C2[N+](=O)[O-]	100288864	NNJPFTZLWOFTKR-QMMMGPOBSA-N	330.253	-0.665	30	50	EBEA	
Cc1cc(C#N)nc(N2CC(N3C[C@H](C(=O)N(C)C)CC3=O)C2)n1	685941199	UUPCAOWAFCKOAR-LLVKDONJSA-N	328.376	-0.218	30	50	EBEA	
O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H]2OB(c3ccccc3)O[C@@H]21	1875390056	PIHUBOHLXHMXDB-VZZFWQQMSA-N	330.105	-0.982	30	50	EBEA	
CCN1CCN([C@@H](C)C/N=C(\NC)NCCN2CCOCC2)CC1	253419599	ICWZTEPXJJJYSQ-INIZCTEOSA-N	340.516	-0.490	30	50	EBEA	
N#Cc1ccc(N2CCN(C(=O)[C@H]3CCC(=O)NC(=O)N3)CC2)nc1	97632065	DWOZIVBODDDRNW-GFCCVEGCSA-N	342.359	-0.410	30	50	EBEA	
CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cc(C#N)c[nH]1	1704342324	MCNBNLZFHCSZQB-CMPLNLGQSA-N	326.378	-0.477	30	50	EBEA	
Cn1cc(C#N)cc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1NS(C)(=O)=O	223545060	OLEPFGXQBJHOJR-GWNIPJSYSA-N	338.389	-0.668	30	50	EBEA	
COCCN1CN(/C(O)=N/CCN2CCOC(C)(C)C2)CC1=O	328742963	OENXOBNGUVUISW-UHFFFAOYSA-N	328.413	-0.241	30	50	EBEA	
COCCN1CCC[C@@H]1C/N=C(/O)N1CCN(S(C)(=O)=O)CC1	329423396	GBYIGWYWVBTASB-CYBMUJFWSA-N	348.469	-0.412	30	50	EBEA	
C#CC[C@H](NS(=O)(=O)c1c(C)csc1C(=O)OC)C(N)=O	170604014	KUCKDQUGIJINCO-QMMMGPOBSA-N	330.387	-0.001	30	50	EBEA	
O=C([C@@H]1C[C@@H]1[N+](=O)[O-])N(CCO)CC/N=C(/O)[C@@H]1C[C@H]1[N+](=O)[O-]	328592008	MXAVDSWWUBRKIW-KYXWUPHJSA-N	330.297	-0.906	30	50	EBEA	
C#CCNS(=O)(=O)c1cccc(C(=O)NCC[C@H]2CCC(=O)N2)c1	253418209	WTYIBVPLSZUERS-CYBMUJFWSA-N	349.412	-0.003	30	50	EBEA	
C=CCONC(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1	952878134	AHGGUJVHJUVNNG-UHFFFAOYSA-N	340.427	-0.596	30	50	EBEA	
CN(CC(N)=O)C[C@@H]1CN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)CCO1	283748009	KLWVMLOIBXHWQS-GFCCVEGCSA-N	348.363	-0.329	30	50	EBEA	
N#CC1(C(=O)N2CCN(c3cc(N)ncn3)C[C@H](O)C2)CCOCC1	97600918	XAHGZHMMIYIDPF-LBPRGKRZSA-N	346.391	-0.611	30	50	EBEA	
Cn1ccnc(NC[C@@H]2CN(Cc3ccc(C#N)o3)CCO2)c1=O	328640244	PXQOEQFYVQNYOE-CQSZACIVSA-N	329.360	0.558	30	50	EBEA	
N#Cc1nccnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1	378532950	MKOOPGKRGRVXKD-GFCCVEGCSA-N	337.405	-0.021	30	50	EBEA	
C=C(C)[C@@H]1[C@@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2OC(C)=O	252502827	UUEQFDNPPWQXQE-NIYDYSCYSA-N	336.340	-0.047	30	50	EBEA	biogenic
Cc1ccc(C#N)c(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)n1	253419427	RDQKUVYITKCTEP-UHFFFAOYSA-N	341.375	-0.272	30	50	EBEA	
COc1nc2ccn(CCc3c[nH]c(=O)[nH]c3=O)c(=O)c2cc1C#N	67742763	OJTFFYRDELNUFD-UHFFFAOYSA-N	339.311	-0.104	30	50	EBEA	
CN(C)S(=O)(=O)N[C@@H]1CCN(Cc2cc(C#N)n(C)c2)C[C@H]1O	299793215	HMEJXRLKBREGFN-ZIAGYGMSSA-N	341.437	-0.772	30	50	EBEA	
Cc1ccc(S(=O)(=O)N2CCN(/C(N)=N\[N+](=O)[O-])CC2)cc1	5150618	ITCBQKIURGSDEL-UHFFFAOYSA-N	327.366	-0.192	30	50	EBEA	
COC(=O)[C@@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)OC(C)(C)C	97756730	MIRNNUQYERIALJ-MRVPVSSYSA-N	333.345	-0.071	30	50	EBEA	
CN1C[C@H](N/C(O)=N/CC2CCN(S(C)(=O)=O)CC2)CCC1=O	328674357	JTNBGOCPLGWOBI-GFCCVEGCSA-N	346.453	-0.218	30	50	EBEA	
C=CCN1C[C@@]2(C(=O)O)CN(C(=O)CCc3cnn(C)c3)C[C@H]2C1=O	72428162	LNPMSIWAFYCRFJ-SUMWQHHRSA-N	346.387	-0.090	30	50	EBEA	
CN(CCC#N)S(=O)(=O)N[C@@H]1CCCN(c2ccnn2C)C1=O	328609721	FPXPIPDVUBNABL-LLVKDONJSA-N	340.409	-0.405	30	50	EBEA	
CNC(=O)CC[C@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C	253418232	IWLGWSCWEZIVGI-LLVKDONJSA-N	333.392	-0.159	30	50	EBEA	
C=CCN1C[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3C)CC1=O	952961138	NMCLZJGHTUSALV-LBPRGKRZSA-N	348.403	-0.094	30	50	EBEA	
O=C1NC(=O)N(CCCO)C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1	22205560	KANHNPSONVCRCH-YBEGLDIGSA-N	335.276	-0.177	30	50	EBEA	
Cn1ccnc1[C@H]1OCC[C@@H]1Nc1c(C#N)c(=O)n(C)c(=O)n1C	275393924	CABZUCRNEGIUNP-QWRGUYRKSA-N	330.348	-0.369	30	50	EBEA	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@@H]1N	71784972	UFYHHLLVNLILLV-MBJXGIAVSA-N	347.389	-0.879	30	50	EBEA	
CC(C)(O)C#Cc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)o1	1506430202	XXGOQQHFYRERRQ-GJZGRUSLSA-N	348.399	-0.081	30	50	EBEA	
COCCN1CN(/C(O)=N/[C@H](C)[C@@H](C)N2CCOCC2)CC1=O	328732642	JCAQYKUWGBXCFT-CHWSQXEVSA-N	328.413	-0.242	30	50	EBEA	
C[C@]1(NC(=S)N[C@H]2CC[S@@+](=O)(O)C2)CCS(=O)(=O)C1	334158983	POMGUKXHIWYRGJ-WPRPVWTQSA-P	327.473	-0.228	30	50	EBEA	
O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@H]2OB(c3ccccc3)O[C@@H]21	1875390055	PIHUBOHLXHMXDB-RUZUBIRVSA-N	330.105	-0.982	30	50	EBEA	
C=CCc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	239378230	OKZDKZYSGLVDOR-UHDSXZAQSA-N	337.372	-0.262	30	50	EBEA	
N#Cc1cccc(S(=O)(=O)N2CCN3CCOC[C@@]3(CO)C2)c1	1413462136	NVWOTLVSJDXTRD-HNNXBMFYSA-N	337.401	-0.374	30	50	EBEA	
O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2/C1=N\O	101150165	LCPJYACVLLZXPZ-PKNBQFBNSA-N	333.299	-0.077	30	50	EBEA	
CNS(=O)(=O)[C@H]1CCN(C[C@@H](O)COc2ccc(C#N)cc2)C1	372154375	FUMJKUAUHUYNQT-HIFRSBDPSA-N	339.417	-0.079	30	50	EBEA	
CCN1CCN([C@H](C)C/N=C(\NC)NCCN2CCOCC2)CC1	253419600	ICWZTEPXJJJYSQ-MRXNPFEDSA-N	340.516	-0.490	30	50	EBEA	
C[N+]12CC(=O)O[B-]1(c1cc3cc(Cl)ccc3c(=O)[nH]1)OC(=O)C2	526055639	LUDDXMPMPGUNFU-UHFFFAOYSA-N	334.524	-0.112	30	50	EBEA	
COC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)OC(C)(C)C	97756711	MIRNNUQYERIALJ-QMMMGPOBSA-N	333.345	-0.071	30	50	EBEA	
C=CCN1C[C@@]2(C(=O)O)CN(Cc3cn(CCO)nc3C)C[C@H]2C1=O	72479702	XONLJGYDEKDTKP-YOEHRIQHSA-N	348.403	-0.285	30	50	EBEA	
CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(C#N)c2)CCO1	376873986	YYMPJIFTKMMLLI-GFCCVEGCSA-N	327.337	-0.167	30	50	EBEA	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCN(O)C2=O)c1	816696272	VQZPJFXKXPJTOV-GFCCVEGCSA-N	339.373	-0.129	30	50	EBEA	
C=CCNC(=O)c1nc(C(=O)N[C@H](CC(=O)O)C(=O)O)cs1	1875345941	NITOVHRXYJNHEF-ZCFIWIBFSA-N	327.318	-0.283	30	50	EBEA	
N#CC1(C(=O)N2CCN(c3cc(N)ncn3)C[C@@H](O)C2)CCOCC1	97600917	XAHGZHMMIYIDPF-GFCCVEGCSA-N	346.391	-0.611	30	50	EBEA	
C[C@H](C/N=C(/O)N1CC[C@@H](S(C)(=O)=O)C1)CN1CCOCC1	330408946	XYMPWVUZZMIXLM-CHWSQXEVSA-N	333.454	-0.012	30	50	EBEA	
CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cccc(C#N)c2)C[C@H]1O	1529187726	YVCMFGUDMILRRY-UONOGXRCSA-N	337.401	-0.117	30	50	EBEA	
C=CC[C@@]1(C(=O)O)CCCN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)C1	91679478	JXBLZMHNAWSRPV-MRXNPFEDSA-N	335.360	-0.114	30	50	EBEA	
C=CCNC(=O)c1nc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cs1	1875345940	NITOVHRXYJNHEF-LURJTMIESA-N	327.318	-0.283	30	50	EBEA	
CC/N=C(/O)N1CCN(C(=O)CCN2CCCS2(=O)=O)CC1	329297208	TXNSNNZVZQSULV-UHFFFAOYSA-N	332.426	-0.510	30	50	EBEA	
C#CCNC(=O)[C@@H](NC(=O)NCc1cn2c(n1)SCC2)[C@@H](C)O	426691324	SELZYSYGGTWHLL-KOLCDFICSA-N	337.405	-0.713	30	50	EBEA	
N#Cc1cccc(N2CCN(C(=O)Cn3ccnc3)C[C@H](O)C2)n1	97495337	VOWWQNZVWNUSQY-CQSZACIVSA-N	326.360	-0.141	30	50	EBEA	
C=CCN1C[C@H](C(=O)N2CCC(=O)N(CCN(C)C)CC2)CC1=O	820474769	CDPGRNUYFCDZRX-CQSZACIVSA-N	336.436	-0.357	30	50	EBEA	
CCC#CCN1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21	77455586	PORSFTLLQFYZRV-UONOGXRCSA-N	327.450	-0.729	30	50	EBEA	
Cn1cc(C#N)c(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)n1	443411205	UWPZQSFLOVJNSA-UHFFFAOYSA-N	341.374	-0.260	30	50	EBEA	
CC(=O)N1CCOC[C@@H]1C(=O)N1CCN(c2ccc(C#N)cn2)CC1	371342549	YLAQWEMFLYDGSQ-OAHLLOKOSA-N	343.387	-0.151	30	50	EBEA	
CN1C[C@H]2CNC[C@@]2(C(=O)N2CCN(c3ncccc3C#N)CC2)C1	65535152	LRPGIDSQBUOQQA-CRAIPNDOSA-N	340.431	-0.247	30	50	EBEA	
C=CCN1C[C@@H](C(=O)N2CCC(=O)N(CCN(C)C)CC2)CC1=O	820474762	CDPGRNUYFCDZRX-AWEZNQCLSA-N	336.436	-0.357	30	50	EBEA	
C=CCN1C[C@H](C(=O)N2CCC(NS(C)(=O)=O)CC2)CC1=O	820474872	QYOVUVRGSNERED-LLVKDONJSA-N	329.422	-0.439	30	50	EBEA	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1N	257347106	UFYHHLLVNLILLV-IKOXMDCHSA-N	347.389	-0.879	30	50	EBEA	
CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	71788568	GCRLIVCNZWDCDE-LQKXBSAESA-N	335.441	-0.369	30	50	EBEA	
COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21	38144766	HYFMSAFINFJTFH-NGSRAFSJSA-N	349.343	-0.964	30	50	EBEA	in-vitro
CS(=O)(=O)N1CCC[C@@H](/N=C(/O)N2CCS(=O)(=O)CC2)C1	329086615	UWQWANLDLOYYBI-SNVBAGLBSA-N	339.439	-0.945	30	50	EBEA	
C=CCc1c(C)nc(N)nc1N1CCN2C(=O)CN(C)C(=O)[C@H]2C1	95377201	ZELMIRCPXKJPBE-GFCCVEGCSA-N	330.392	-0.415	30	50	EBEA	
C=CCC[C@@H](O)CN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	129036717	LFGBIBHZJPTMOP-OAHLLOKOSA-N	346.497	-0.577	30	50	EBEA	
C=CCn1c(C)cn2c3c(=O)n(CC(=O)OC)c(=O)n(C)c3nc12	4251034	BFDUVYDVUIGQFD-UHFFFAOYSA-N	331.332	-0.183	30	50	EBEA	
C[C@@H]1[C@H](N2CCOCC2)CCN1/C(O)=N/CCN1CCN=C(O)C1	329554485	BFQRYAYQYBEBGP-ZIAGYGMSSA-N	339.440	-0.033	30	50	EBEA	
Cn1c(N2CC[C@H](NCc3cc(C#N)c[nH]3)C2)cc(=O)n(C)c1=O	1857532620	KEEZHOFSMAAELL-LBPRGKRZSA-N	328.376	-0.348	30	50	EBEA	
OC[C@]12CNC(=NCc3ccc(-c4nc[nH]n4)cc3)N1CCOC2	1875336849	ITSRCZIYDVRGCJ-INIZCTEOSA-N	328.376	-0.006	30	50	EBEA	
C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COC(C)C	12437168	ILQDKSUJLMENRK-JTQLQIEISA-N	337.380	-0.193	30	50	EBEA	
Cn1nc(CN2CCCC[C@H](NC(=O)C#CC3CC3)C2=O)n(C)c1=O	952848911	NPLJEHZRSWQEJG-ZDUSSCGKSA-N	345.403	-0.471	30	50	EBEA	
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1O	248000856	DBMMVDKCWRGJEG-PDWCTOEPSA-N	348.373	-0.846	30	50	EBEA	
COc1ccc(CNS(=O)(=O)N2CCO[C@@H](C#N)C2)c(OC)n1	352564847	ITXHMCPQDQWGBE-NSHDSACASA-N	342.377	-0.342	30	50	EBEA	
COC(=O)c1cc(C#N)c(N2C[C@H]3COC[C@@H](C2)C(=O)N3)nc1C	1875249578	DXFMGIQCICOQNG-NEPJUHHUSA-N	330.344	-0.001	30	50	EBEA	
C=CCn1c(S(=O)(=O)[C@H](C)C(=O)NC2CCCC2)n[nH]c1=O	278543109	KEJHHJOFPZKECB-SECBINFHSA-N	328.394	-0.022	30	50	EBEA	
CC(=O)OC[C@]12[C@H](C=C(C)C(=O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@]12CO2	257442622	IDGRYIRJIFKTAN-NPWACQIQSA-N	338.356	-0.267	30	50	EBEA	endogenous,in-man
C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)Cn1cnnc1)CCN2C	91656204	LOMKDRHJSRREPR-KRWDZBQOSA-N	346.435	-0.011	30	50	EBEA	
N#Cc1cccc(S(=O)(=O)N[C@@H]2COCC[C@@H]2OCC(N)=O)c1	223526782	UCENWBHVSLGQNT-OLZOCXBDSA-N	339.373	-0.504	30	50	EBEA	
Cn1c(=O)[nH]c(N[C@H]2C[C@H](NC(=O)c3ccccn3)C2)c(C#N)c1=O	1875407749	HBDZCOPDHPHRSK-MGCOHNPYSA-N	340.343	-0.287	30	50	EBEA	
N#Cc1cccnc1N1CCN(C(=O)CN2CCOCC2)C[C@@H](O)C1	97772757	QMXOKCIEORYDOA-OAHLLOKOSA-N	345.403	-0.705	30	50	EBEA	
C=CCN1CC[C@]2(CCC1=O)CN(C(=O)Cn1ccnn1)CCN2C	91468957	ZNVQSDPRUXZFFC-QGZVFWFLSA-N	346.435	-0.011	30	50	EBEA	
Cn1cncc1C(=O)N1CCCN(c2nc(=N)c(C#N)c[nH]2)CC1	1772819886	WPSYGLAWXUWWFR-UHFFFAOYSA-N	326.364	-0.153	30	50	EBEA	
Cn1c(NC2CCN([C@@H]3CCOC3)CC2)c(C#N)c(=O)n(C)c1=O	301694435	AKITZCFUHGDAMA-GFCCVEGCSA-N	333.392	-0.379	30	50	EBEA	
Cc1ccc(S(=O)(=O)NCC(=O)ON2C(=O)CCC2=O)cc1	2526303	NTDCTADMSAKZGL-UHFFFAOYSA-N	326.330	-0.119	30	50	EBEA	in-vitro
N#Cc1ccc(N2CCN(C(=O)[C@@H]3CCC(=O)NC(=O)N3)CC2)nc1	97632064	DWOZIVBODDDRNW-LBPRGKRZSA-N	342.359	-0.410	30	50	EBEA	
CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2cccc(C#N)c2)C[C@@H]1O	1615736484	YVCMFGUDMILRRY-KGLIPLIRSA-N	337.401	-0.117	30	50	EBEA	
N#Cc1ccc(N2CCN(C[C@@H](O)CN3CCOCC3)CC2)cn1	374634601	CKMQMOXDIDBNPS-QGZVFWFLSA-N	331.420	-0.232	30	50	EBEA	
Cc1c(CN2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)cc(C#N)n1C	1615936463	CRSGHIDRDUGJFY-HIFRSBDPSA-N	340.449	-0.111	30	50	EBEA	
CN1CCN(C(=O)C(=NNc2ccc(C(N)=O)cc2)C(N)=S)CC1	254626647	LMGJMWVHJWXGSB-UHFFFAOYSA-N	348.432	-0.387	30	50	EBEA	
C/C(=N\NC1=NCCN1)c1cccc(/C(C)=N/NC2=NCCN2)n1	220973999	DWEQJZFTSWJJPT-OIEABDAFSA-N	327.396	-0.373	30	50	EBEA	
COc1cc(OC)nc(N/C(O)=N/S(=O)(=O)N2CCOCC2)n1	23549871	QVLXOBYRANDLHI-UHFFFAOYSA-N	347.353	-0.603	30	50	EBEA	
CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCC#N)CC1	170624235	VZMBTRLFHRHCSR-UHFFFAOYSA-N	331.380	-0.521	30	50	EBEA	
COC(=O)CN1CCN(/C(O)=N/c2nc(-c3ccco3)n[nH]2)CC1=O	48112436	JCQQTBGBEYNSAK-UHFFFAOYSA-N	348.319	-0.073	30	50	EBEA	
C=CCN1C[C@@]2(C(=O)O)CN(CC(=O)NCc3ccco3)C[C@H]2C1=O	77486897	MLNFCFQKAKWGNG-GUYCJALGSA-N	347.371	-0.073	30	50	EBEA	
C#CCCC1(CCNC(=O)Cn2nc3n(c(=O)c2=O)CCOC3)N=N1	2325893668	QBQYPXQWVFLXQH-UHFFFAOYSA-N	346.347	-0.983	30	50	EBEA	
CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)ON1C(=O)CCC1=O	2556540	OVQPXDHWGIUBIA-ZETCQYMHSA-N	329.309	-0.638	30	50	EBEA	in-vitro
N#C[C@@H]1CN(C(=O)CN2CC(=O)NC2=O)CCN1Cc1ccccc1	365250114	JWZITOAUMDXAKJ-CQSZACIVSA-N	341.371	-0.225	30	50	EBEA	
C=CCNC(=O)[C@H](C)N1CCCN(C(=O)CCn2nnnc2C)CC1	1529089940	CZAPMHWKGGBWPR-ZDUSSCGKSA-N	349.439	-0.403	30	50	EBEA	
NC1=N[C@H]2CS[C@@H](CCCCC(=O)ON3C(=O)CCC3=O)[C@H]2N1	103562970	RVNCPTOYUFIJGP-RVBZMBCESA-N	340.405	-0.076	30	50	EBEA	
C=CCNC(=O)[C@@H](C)N1CCCN(C(=O)CCn2nnnc2C)CC1	1529089932	CZAPMHWKGGBWPR-CYBMUJFWSA-N	349.439	-0.403	30	50	EBEA	
C=CCN1CC[C@]2(CCC1=O)CN(C(=O)C1(C(N)=O)CC1)CCN2C	95360649	WMCCFXBKETVRLM-QGZVFWFLSA-N	348.447	-0.037	30	50	EBEA	
CC1(C)O[C@@H]2[C@@H](CO)O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@@H]2O1	201826855	IJCOKJGMVJGKBB-CGEWXTDFSA-N	331.332	-0.058	30	50	EBEA	
Cc1cc(C(=O)N2CCN(c3nccnc3C#N)C[C@H](O)C2)no1	97551436	RZRWZHFHSLXODZ-NSHDSACASA-N	328.332	-0.032	30	50	EBEA	
Cn1nnnc1SCCn1ccc2[nH]c(=O)c(C#N)cc2c1=O	67673270	UQPFCPHRNDBPTL-UHFFFAOYSA-N	329.345	-0.123	30	50	EBEA	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@H]1N	257347107	UFYHHLLVNLILLV-PEBLQZBPSA-N	347.389	-0.879	30	50	EBEA	
CC(C)NS(=O)(=O)c1ccc2c(c1)C(=NNC(N)=S)C(=O)N2	334163630	ZHMUIVGQRAYZHV-UHFFFAOYSA-N	341.418	-0.137	30	50	EBEA	
CN(C)S(=O)(=O)N[C@@H]1CCN(c2cccc(C#N)n2)C[C@H]1O	299791234	CUWJFDHHIBIZOL-VXGBXAGGSA-N	325.394	-0.711	30	50	EBEA	
O=C([C@@H]1C[C@@H]1[N+](=O)[O-])N(CCO)CC/N=C(/O)[C@@H]1C[C@@H]1[N+](=O)[O-]	328592007	MXAVDSWWUBRKIW-IMSYWVGJSA-N	330.297	-0.906	30	50	EBEA	
Cn1cc(C#N)cc1C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1NS(C)(=O)=O	1565529492	OLEPFGXQBJHOJR-RYDUCSDGSA-N	338.389	-0.668	30	50	EBEA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1	3830496	RRYMAQUWDLIUPV-BXKDBHETSA-N	339.329	-0.798	30	50	EBEA	biogenic,world
N#Cc1ccc(S(=O)(=O)N2CCO[C@]3(CNCCOC3)C2)cc1	72166116	ZKYYCWSWUBSCMA-OAHLLOKOSA-N	337.401	-0.062	30	50	EBEA	
CC(=O)N1CCOC[C@H]1C(=O)N1CCN(c2ncccc2C#N)CC1	372314087	YFCFCBDLTAAMIZ-HNNXBMFYSA-N	343.387	-0.151	30	50	EBEA	
C#CCNC(=O)[C@@H](NC(=O)NCCCc1csc(N)n1)[C@@H](C)O	426584889	UROMILKEPHFEQD-KOLCDFICSA-N	339.421	-0.544	30	50	EBEA	
CCC(CC)[C@H](NC(C)=O)[C@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N	59085003	XRQDFNLINLXZLB-FPYNETTCSA-N	328.413	-0.349	30	50	EBEA	world
C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)Cn1ccnn1)CCN2C	91468956	ZNVQSDPRUXZFFC-KRWDZBQOSA-N	346.435	-0.011	30	50	EBEA	
CC(=O)N1CCN([C@@H]2CN(CC(=O)N(C)CCC#N)C[C@@H]2C)CC1	229307369	PVQPUPMJGORUDA-GOEBONIOSA-N	335.452	-0.157	30	50	EBEA	
C#CCCC1(CCNC(=O)[C@H]2CS(=O)(=O)CN2C(C)=O)N=N1	1875369048	WKTZQOZLCMIACC-LLVKDONJSA-N	326.378	-0.329	30	50	EBEA	
C#C[C@H](C)NC(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1	952879841	SNNUJEOOHBOIDM-JTQLQIEISA-N	336.439	-0.692	30	50	EBEA	
CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccccc2C#N)C[C@H]1O	1529179284	WVROFHIGOHZFAI-GXTWGEPZSA-N	337.401	-0.117	30	50	EBEA	
C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)Cn1cnnn1)CCN2C	91988561	CBQPIPKUIOVLHE-INIZCTEOSA-N	347.423	-0.616	30	50	EBEA	
N/C(=N/[N+](=O)[O-])NCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1	15722219	LNWGWFVAPQTGMG-JTQLQIEISA-N	339.312	-0.263	30	50	EBEA	
C#CCCC1(CCNC(=O)c2cn(C[C@@H]3CNCCO3)nn2)N=N1	2325900868	MHQLFTHSEQKMTA-LBPRGKRZSA-N	331.380	-0.038	30	50	EBEA	
Cc1c(CN2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)cc(C#N)n1C	1529166891	CRSGHIDRDUGJFY-DZGCQCFKSA-N	340.449	-0.111	30	50	EBEA	
N#Cc1nccnc1N1CCN(C(=O)Cn2ccnc2)C[C@H](O)C1	97480420	DXDQYARUBSAMOH-LBPRGKRZSA-N	327.348	-0.746	30	50	EBEA	
O=C(CON=C1NS(=O)(=O)c2ccccc21)N1CCOCCN1	1875267885	TZXGDLBJSWDGGP-UHFFFAOYSA-N	340.361	-0.980	30	50	EBEA	
N#Cc1nccnc1N1CCN(C(=O)Cn2ccnc2)C[C@@H](O)C1	97480422	DXDQYARUBSAMOH-GFCCVEGCSA-N	327.348	-0.746	30	50	EBEA	
CCS(=O)(=O)N1CCN(C(O)=Nc2cc(OC)ncn2)CC1	330505214	JVVLLSBWGIUFBZ-UHFFFAOYSA-N	329.382	-0.002	30	50	EBEA	
Cc1noc([C@@H]2CC[C@H](CNc3c(C#N)c(=O)n(C)c(=O)n3C)O2)n1	275233257	AVDNZIBBCJMODE-KOLCDFICSA-N	346.347	-0.021	30	50	EBEA	
C=CCN1CC[C@]2(CCC1=O)CN(C(=O)Cn1ncnn1)CCN2C	91474799	BGPNMUSFIWECEY-MRXNPFEDSA-N	347.423	-0.616	30	50	EBEA	
N#CCC1(O)CN(c2ncnc3c2ncn3C[C@H](O)[C@H]2CCCO2)C1	888097465	JGNHRGUCRIHHFZ-NWDGAFQWSA-N	344.375	-0.169	30	50	EBEA	
N#Cc1cccnc1N1CCC(NC(=O)CN2C(=O)CNC2=O)CC1	91620797	KSFFVILMQLSJJU-UHFFFAOYSA-N	342.359	-0.410	30	50	EBEA	
N#Cc1cccc(S(=O)(=O)N2CCN3CCOC[C@]3(CO)C2)c1	1413462143	NVWOTLVSJDXTRD-OAHLLOKOSA-N	337.401	-0.374	30	50	EBEA	
O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H]2OB(c3ccccc3)O[C@H]21	1875390057	PIHUBOHLXHMXDB-YXCITZCRSA-N	330.105	-0.982	30	50	EBEA	
Cn1c(CNc2c(C#N)c(=O)n(C)c(=O)n2C)nnc1C1CCC1	133956692	PSQKKVXUHVFGKG-UHFFFAOYSA-N	329.364	-0.036	30	50	EBEA	
N#CCC1(O)CN(c2ncnc3c2ncn3C[C@@H](O)[C@H]2CCCO2)C1	888097467	JGNHRGUCRIHHFZ-VXGBXAGGSA-N	344.375	-0.169	30	50	EBEA	
C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)Cn1nccn1)CCN2C	91326526	DGBNAARHIQPQJJ-KRWDZBQOSA-N	346.435	-0.011	30	50	EBEA	
C=C(C)Cn1c(N2CCN(CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C	19927820	BJRVQRCEEMDWJV-UHFFFAOYSA-N	348.407	-0.886	30	50	EBEA	
CN(O)C(=O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	2325841204	IFLKQBCJYRZGLI-AUTRQRHGSA-N	330.410	-0.324	30	50	EBEA	
COCCN(C)C[C@@H]1CN(C(=O)C2(C#N)CCOCC2)C[C@@H]1CO	91876663	DBDAVRQLOGDJFW-HUUCEWRRSA-N	339.436	-0.048	30	50	EBEA	
CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	238808945	GCRLIVCNZWDCDE-XRGAULLZSA-N	335.441	-0.369	30	50	EBEA	
N#Cc1ccc(S(=O)(=O)N2CCO[C@@]3(CNCCOC3)C2)cc1	72166117	ZKYYCWSWUBSCMA-HNNXBMFYSA-N	337.401	-0.062	30	50	EBEA	
CNS(=O)(=O)[C@@H]1CCN(C[C@@H](O)COc2ccc(C#N)cc2)C1	372154376	FUMJKUAUHUYNQT-UKRRQHHQSA-N	339.417	-0.079	30	50	EBEA	
Cn1c(NC2CCN([C@H]3CCOC3)CC2)c(C#N)c(=O)n(C)c1=O	301694436	AKITZCFUHGDAMA-LBPRGKRZSA-N	333.392	-0.379	30	50	EBEA	
CCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	71788570	GCRLIVCNZWDCDE-SJXGUFTOSA-N	335.441	-0.369	30	50	EBEA	in-vitro
CO[C@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1O	253613891	DBMMVDKCWRGJEG-HPCHECBXSA-N	348.373	-0.846	30	50	EBEA	
COCCN(CCC#N)S(=O)(=O)N1CC[C@@]2(CNC(=O)C2)C1	252484801	GIDQNZHJGWKKOM-CYBMUJFWSA-N	330.410	-0.695	30	50	EBEA	
Cn1nc(CN2CCCC[C@@H](NC(=O)C#CC3CC3)C2=O)n(C)c1=O	952848903	NPLJEHZRSWQEJG-CYBMUJFWSA-N	345.403	-0.471	30	50	EBEA	
C=C(C)Cn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	20026462	TWULISJUMHUJHO-UHFFFAOYSA-N	333.392	-0.158	30	50	EBEA	
CC(=O)N1CCOC[C@@H]1C(=O)N1CCN(c2ncccc2C#N)CC1	372314088	YFCFCBDLTAAMIZ-OAHLLOKOSA-N	343.387	-0.151	30	50	EBEA	
C=CCn1nc(C(=O)O)c2c1CC[C@@H](N1CCN(CC(N)=O)CC1)C2	77524040	LCASDLWKMLBNCZ-GFCCVEGCSA-N	347.419	-0.273	30	50	EBEA	
CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cc(C#N)c[nH]1	1704339777	MCNBNLZFHCSZQB-JQWIXIFHSA-N	326.378	-0.477	30	50	EBEA	
C[C@H](C/N=C(/O)N1CC[C@H](S(C)(=O)=O)C1)CN1CCOCC1	330408948	XYMPWVUZZMIXLM-OLZOCXBDSA-N	333.454	-0.012	30	50	EBEA	
O=C(O)[C@]12CNC[C@H]1CN(/C(O)=N/S(=O)(=O)c1ccccc1)C2	63856626	WUAGUSGDMNCRSC-HZMBPMFUSA-N	339.373	-0.105	30	50	EBEA	
C=CCNc1nc(N)nc2c1CCN(C(=O)C1=NNC(=O)CC1)CC2	72431232	OMYGMDIGNDFHNX-UHFFFAOYSA-N	343.391	-0.150	30	50	EBEA	
CN1C(=O)C[C@@H](NS(=O)(=O)Cc2ccc(F)cc2C#N)C1=O	296056821	OVAPGAGCPJFRPX-LLVKDONJSA-N	325.321	-0.126	30	50	EBEA	
Cc1n[nH]c(CN2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@H](O)C2)n1	97797250	OVNZRVRUIXVCNQ-GFCCVEGCSA-N	329.364	-0.368	30	50	EBEA	
Cc1nc(C2=C(N)N([C@H]3CS(=O)(=O)C[C@@H]3O)CC2=O)sc1C	13724502	YHVDNRMATMVUFI-WPRPVWTQSA-N	343.430	-0.570	30	50	EBEA	
Cc1nc(C2=C(N)N([C@H]3CS(=O)(=O)C[C@H]3O)CC2=O)sc1C	104078781	YHVDNRMATMVUFI-WCBMZHEXSA-N	343.430	-0.570	30	50	EBEA	
C#CCNC(=O)CN1C[C@H](CC)N(CC(=O)NCC#C)C[C@@H]1CC	229746519	OOHIULVMGHKDHA-HOTGVXAUSA-N	332.448	-0.340	30	50	EBEA	
C=CCN1C[C@]2(C(=O)O)CN(C(=O)c3cc(O)nc(O)n3)C[C@@H]2C1=O	1073264858	YFJRPJXNSYECFQ-GLEZIHRCSA-N	348.315	-0.941	30	50	EBEA	
Cn1cnn(CC(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1=O	179469163	QBOSTROZSDHAII-UHFFFAOYSA-N	344.350	-0.059	30	50	EBEA	
CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3ccc(C#N)n3C)C2)C1	685943191	XIGHFJOKNFLIHP-SNVBAGLBSA-N	329.360	-0.684	30	50	EBEA	
C[C@]1(NC(=S)N[C@@H]2CC[S@@+](=O)(O)C2)CCS(=O)(=O)C1	334158982	POMGUKXHIWYRGJ-SCZZXKLOSA-P	327.473	-0.228	30	50	EBEA	
CN(CC(N)=O)C[C@H]1CN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)CCO1	283748015	KLWVMLOIBXHWQS-LBPRGKRZSA-N	348.363	-0.329	30	50	EBEA	
CC(=O)N1CCOC[C@H]1C(=O)N1CCN(c2ccc(C#N)cn2)CC1	371342548	YLAQWEMFLYDGSQ-HNNXBMFYSA-N	343.387	-0.151	30	50	EBEA	
CC1(C)CC(=O)C(=CC(=C(NCCO)NCCO)[N+](=O)[O-])C(=O)C1	2028996	PISYVQFRAFVFSE-UHFFFAOYSA-N	341.364	-0.519	30	50	EBEA	
CCOC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC#N	6265571	WJWORSUVEYTHDB-UHFFFAOYSA-N	337.361	-0.388	30	50	EBEA	
NS(=O)(=O)c1cc(/C(O)=N/CC(=O)N2CCOCC2)cs1	330696511	CSFWWNNIPGRLFK-UHFFFAOYSA-N	333.391	-0.441	30	50	EBEA	
C=CCN1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@]2(C(=O)O)C1	248150775	UBTMOEQEKLVDGV-FZMZJTMJSA-N	340.405	-0.387	30	50	EBEA	
N#Cc1cccnc1N1CCN(C(=O)CN2CCOCC2)C[C@H](O)C1	97772756	QMXOKCIEORYDOA-HNNXBMFYSA-N	345.403	-0.705	30	50	EBEA	
N#C[C@@H]1CN(C(=O)CCN2CCCS2(=O)=O)CCN1C1CC1	370973661	PZXQZMHUNXFNGK-CYBMUJFWSA-N	326.422	-0.389	30	50	EBEA	
CN1C(=O)C[C@H](NS(=O)(=O)Cc2ccc(F)cc2C#N)C1=O	296056828	OVAPGAGCPJFRPX-NSHDSACASA-N	325.321	-0.126	30	50	EBEA	
C#CCCC1(CCNC(=O)c2cc3n(n2)CCNS3(=O)=O)N=N1	1875381665	CLPPPPXYWKJKMU-UHFFFAOYSA-N	336.377	-0.130	30	50	EBEA	
N#CCNC(=O)CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1	1875365023	FECOJKZFYRKSGG-UHFFFAOYSA-N	326.360	-0.074	30	50	EBEA	
C#C[C@@H](C)NC(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1	952879859	SNNUJEOOHBOIDM-SNVBAGLBSA-N	336.439	-0.692	30	50	EBEA	
CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1ccc(C#CC(C)(C)O)o1	1565511406	PFRDRTZDHNBIAU-AAEUAGOBSA-N	341.385	-0.056	30	50	EBEA	
C[C@H]1CN(S(=O)(=O)CCN/C(N)=N/C[C@H]2CCCO2)C[C@@H](C)O1	239667857	BRSGSVREQXZQDH-FRRDWIJNSA-N	348.469	-0.491	30	50	EBEA	
N#CCC1(O)CN(c2ncnc3c2ncn3C[C@H](O)[C@@H]2CCCO2)C1	888097466	JGNHRGUCRIHHFZ-RYUDHWBXSA-N	344.375	-0.169	30	50	EBEA	
CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccc(C#N)nc1	1704313284	JVZXKWAMVXVZTC-WCQYABFASA-N	338.389	-0.411	30	50	EBEA	
COc1ccc(NC(=O)N2CCN(S(N)(=O)=O)CC2)cc1C#N	96165250	YBPILCYFLUKMPC-UHFFFAOYSA-N	339.377	-0.080	30	50	EBEA	
C=C(C)[C@H]1[C@H]2OC(=O)[C@H]1[C@@]1(O)[C@@H]3O[C@@H]3[C@@]3(OC(C)=O)CO[C@@H]2[C@]31C	1772820068	GHRWKEZPHWVFKN-AQBSQHOQSA-N	336.340	-0.047	30	50	EBEA	
N#Cc1c(N(CC(=O)O)CC(=O)O)sc(C(=O)O)c1CC(=O)O	3924950	DJSXNILVACEBLP-UHFFFAOYSA-N	342.285	-0.079	30	50	EBEA	world
N#Cc1nccnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1	378532951	MKOOPGKRGRVXKD-LBPRGKRZSA-N	337.405	-0.021	30	50	EBEA	
Cc1noc(CCN=C(NC2CC2)N2C[C@H]3C(=O)NC(=O)[C@H]3C2)n1	1875345181	VEFQFCJFGKRSFD-PHIMTYICSA-N	332.364	-0.767	30	50	EBEA	
O=C1Nc2ccccc2/C1=N\NC(=S)N[C@H]1CCS(=O)(=O)C1	6231293	QJSWMAGRGDBRDI-QMMMGPOBSA-N	338.414	-0.006	30	50	EBEA	
N#Cc1ccc(CN2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	95383346	HPFDWKSMJJOFSJ-CVEARBPZSA-N	335.429	-0.166	30	50	EBEA	
CS(=O)(=O)OCc1nc(N)c2nnn(C[C@H]3CCCO3)c2n1	71257086	YBHABKJDGGADDB-SSDOTTSWSA-N	328.354	-0.541	30	50	EBEA	
C=CCN1CC[C@]2(CCC1=O)CN(C(=O)Cn1nccn1)CCN2C	91326528	DGBNAARHIQPQJJ-QGZVFWFLSA-N	346.435	-0.011	30	50	EBEA	
C=CCN1C[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@]2(C(=O)O)C1	91757059	UBTMOEQEKLVDGV-BXUZGUMPSA-N	340.405	-0.387	30	50	EBEA	
C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)C1(C(N)=O)CC1)CCN2C	95360648	WMCCFXBKETVRLM-KRWDZBQOSA-N	348.447	-0.037	30	50	EBEA	
CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)Cc3cccc(C#N)c3)C2)C1	685941318	CKGHACBOYQYTGH-AWEZNQCLSA-N	340.383	-0.094	30	50	EBEA	
Cc1nc(C2=C(N)N([C@@H]3CS(=O)(=O)C[C@H]3O)CC2=O)sc1C	104078784	YHVDNRMATMVUFI-PSASIEDQSA-N	343.430	-0.570	30	50	EBEA	
C=CCNC(=O)CN1CCCN(C(=O)CN2CCCCC2=O)CC1	1196400736	FVZJNQBZYLWZNY-UHFFFAOYSA-N	336.436	-0.165	30	50	EBEA	
C=CCC[C@H](O)CN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	129036952	LFGBIBHZJPTMOP-HNNXBMFYSA-N	346.497	-0.577	30	50	EBEA	
C[C@H](C(=O)N1CCCC1)N1CCN(/C(O)=N/Cc2ncn(C)n2)CC1	329012437	OXNRWMCRVSOBME-CYBMUJFWSA-N	349.439	-0.142	30	50	EBEA	
CN(C)S(=O)(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C[C@H]1O	299786013	LOZTWRUQIXZAMG-HUUCEWRRSA-N	338.433	-0.111	30	50	EBEA	
CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2cc(C#N)cn2C)C[C@@H]1O	1615740210	RMNSTKRHUGTQGC-YPMHNXCESA-N	340.405	-0.779	30	50	EBEA	
CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3ccc(C#N)n3C)C2)C1	685943187	XIGHFJOKNFLIHP-JTQLQIEISA-N	329.360	-0.684	30	50	EBEA	
C=CCN1C[C@@H](C(=O)N2CCC(NS(C)(=O)=O)CC2)CC1=O	820474873	QYOVUVRGSNERED-NSHDSACASA-N	329.422	-0.439	30	50	EBEA	
C#CCN(CC=C)C(=O)CCCn1nnnc1CN1CCOCC1	14967472	VSUZAGRNTKOMQI-UHFFFAOYSA-N	332.408	-0.067	30	50	EBEA	
N#C[C@H]1CN(C(=O)CCN2CCCS2(=O)=O)CCN1C1CC1	370973662	PZXQZMHUNXFNGK-ZDUSSCGKSA-N	326.422	-0.389	30	50	EBEA	
CNC(=O)CC[C@@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C	253418235	IWLGWSCWEZIVGI-NSHDSACASA-N	333.392	-0.159	30	50	EBEA	
CC/N=C(/O)N1CCN(S(=O)(=O)c2cnn3c2OCCC3)CC1	329743094	WZLCVHNSEMTIRB-UHFFFAOYSA-N	343.409	-0.094	30	50	EBEA	
C#CCCC1(CCNC(=O)[C@@H]2CS(=O)(=O)CN2C(C)=O)N=N1	1875369050	WKTZQOZLCMIACC-NSHDSACASA-N	326.378	-0.329	30	50	EBEA	
COCCN1CN(/C(O)=N/[C@H](C)[C@H](C)N2CCOCC2)CC1=O	328732643	JCAQYKUWGBXCFT-OLZOCXBDSA-N	328.413	-0.242	30	50	EBEA	
C=C[C@@H]1OCC[C@H]1C(=O)N1CCN(S(=O)(=O)NC(C)C)CC1	333720528	IDDZDYFEDKBAMD-OLZOCXBDSA-N	331.438	-0.036	30	50	EBEA	
O=C(CCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	2526327	LNQHREYHFRFJAU-UHFFFAOYSA-N	326.261	-0.629	30	50	EBEA	in-vitro
CN1C[C@@H](N/C(O)=N/CC2CCN(S(C)(=O)=O)CC2)CCC1=O	328674358	JTNBGOCPLGWOBI-LBPRGKRZSA-N	346.453	-0.218	30	50	EBEA	
Nc1ccc(S(=O)(=O)/N=C(\O)NN2CCS(=O)(=O)CC2)cc1	43191005	HNSLDQAGELPQMU-UHFFFAOYSA-N	348.406	-0.894	30	50	EBEA	
C=CCn1c(SC[C@@H](O)CO)nc2c1c(=O)n(C)c(=O)n2C	287487	CLEBXBBNWSTQEX-QMMMGPOBSA-N	326.378	-0.935	30	50	EBEA	
C#CCNC(=O)[C@@H](NC(=O)NCc1cn2ccc(C)cc2n1)[C@@H](C)O	426623131	YDJCIICRKIMLCX-DOMZBBRYSA-N	343.387	-0.059	30	50	EBEA	
CN1CC(=O)N2CCN(Cc3ccc(C#CCO)s3)C[C@@H]2C1=O	65373538	MXJPUAHYZXMTQY-CQSZACIVSA-N	333.413	-0.423	30	50	EBEA	
N#Cc1ccccc1N1CCN(C(=O)Cn2nnnc2N)CC1=O	82092447	JKULOPODVXXRJN-UHFFFAOYSA-N	326.320	-0.998	30	50	EBEA	
C=CC[C@]1(C(=O)O)CCCN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)C1	91679480	JXBLZMHNAWSRPV-INIZCTEOSA-N	335.360	-0.114	30	50	EBEA	
CNS(=O)(=O)[C@H]1CCN(C[C@H](O)COc2ccc(C#N)cc2)C1	372154377	FUMJKUAUHUYNQT-ZFWWWQNUSA-N	339.417	-0.079	30	50	EBEA	
N#Cc1cccnc1N1CCN(C(=O)CC[C@H]2NC(=O)NC2=O)CC1	91585779	BPSBJSXFVXYPLH-GFCCVEGCSA-N	342.359	-0.410	30	50	EBEA	
N#C[C@H]1CN(C(=O)CN2CC(=O)NC2=O)CCN1Cc1ccccc1	365250109	JWZITOAUMDXAKJ-AWEZNQCLSA-N	341.371	-0.225	30	50	EBEA	
CC(=O)N1CC(/N=C(/O)CCNS(=O)(=O)c2cn(C)c(C)n2)C1	329935037	CFNITGGDQNRHNC-UHFFFAOYSA-N	343.409	-0.416	30	50	EBEA	
COCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	100008445	MAYFFZZPEREGBQ-UHFFFAOYSA-N	333.337	-0.320	30	50	EBEA	
CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2ccccc2C#N)C[C@@H]1O	1615734429	WVROFHIGOHZFAI-OCCSQVGLSA-N	337.401	-0.117	30	50	EBEA	
C=CCN1C[C@@H](C(=O)NCC2CCN(S(C)(=O)=O)CC2)CC1=O	952872222	LPGMYVSWWMKVAO-ZDUSSCGKSA-N	343.449	-0.191	30	50	EBEA	
N#Cc1cccnc1N1CCN(C(=O)Cc2c[nH]cn2)C[C@H](O)C1	97594870	WVGIAFBASQRMHV-AWEZNQCLSA-N	326.360	-0.071	30	50	EBEA	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(C#N)cc2)n(C)c1=O	183870	ZEFGFGHXXWXLBZ-UHFFFAOYSA-N	338.327	-0.056	30	50	EBEA	biogenic
CN(C)S(=O)(=O)CCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N	218440582	HBMNRTYDKONVJO-UHFFFAOYSA-N	349.416	-0.034	30	50	EBEA	
CC(=O)OC[C@]12[C@H](C=C(C)C(=O)[C@@H]1O)O[C@H]1[C@H](O)C[C@@]2(C)[C@]12CO2	257442620	IDGRYIRJIFKTAN-AMVUCWHTSA-N	338.356	-0.267	30	50	EBEA	endogenous,in-man
C=CCc1c(C)nc(N)nc1N1CCN2C(=O)CN(C)C(=O)[C@@H]2C1	95377200	ZELMIRCPXKJPBE-LBPRGKRZSA-N	330.392	-0.415	30	50	EBEA	
N#Cc1cccc(N2CCN(C(=O)Cn3ccnc3)C[C@@H](O)C2)n1	97495339	VOWWQNZVWNUSQY-AWEZNQCLSA-N	326.360	-0.141	30	50	EBEA	
COCCCNC(=O)CN1CCN(S(=O)(=O)CCCC#N)CC1	1775988403	BZMCESGHDQXPGK-UHFFFAOYSA-N	346.453	-0.610	30	50	EBEA	
CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)ON1C(=O)CCC1=O	1576321	WWXJEZQDOXUDOV-QMMMGPOBSA-N	343.336	-0.248	30	50	EBEA	in-vitro
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCN(O)C2=O)c1	816696273	VQZPJFXKXPJTOV-LBPRGKRZSA-N	339.373	-0.129	30	50	EBEA	
CN(C)C(=O)Cn1c(=C(C#N)C#N)s/c(=C/c2ccn(C)c2)c1=O	221691692	PEOJWRGTAWQLSK-AWNIVKPZSA-N	341.396	-0.637	30	50	EBEA	
CN(C)C(=O)CN1CC[C@H](NC(=O)c2cccc(C#N)c2)[C@@H](O)C1	1565529555	VCBDZQPGYACUNU-GJZGRUSLSA-N	330.388	-0.189	30	50	EBEA	
CC[C@H](C)OCC(=O)NC1(C)CN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1	1875331707	VGRDIZFDNVSSQZ-JTQLQIEISA-N	349.391	-0.545	30	50	EBEA	
CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	100056640	GCRLIVCNZWDCDE-SDADXPQNSA-N	335.441	-0.369	30	50	EBEA	
N#Cc1cccnc1N1CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC1	91585782	BPSBJSXFVXYPLH-LBPRGKRZSA-N	342.359	-0.410	30	50	EBEA	
C=CCN1C[C@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3C)CC1=O	952961137	NMCLZJGHTUSALV-GFCCVEGCSA-N	348.403	-0.094	30	50	EBEA	
CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccc(C#CC(C)(C)O)o1	584890689	PFRDRTZDHNBIAU-DGCLKSJQSA-N	341.385	-0.056	30	50	EBEA	
CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)C#CC3CCOCC3)C2)C1	685941270	BOWGOHDUPLHMOE-ZDUSSCGKSA-N	333.388	-0.778	30	50	EBEA	
Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	3951217	GROMEQPXDKRRIE-UHFFFAOYSA-N	333.391	-0.784	30	50	EBEA	investigational
COc1cc(C#N)ccc1OCC(=O)NC[C@@H]1CC(C(N)=O)=NO1	170606006	FQLWRTGUTMWIGN-JTQLQIEISA-N	332.316	-0.308	30	50	EBEA	
COc1ccc(CNS(=O)(=O)N2CCO[C@H](C#N)C2)c(OC)n1	352564846	ITXHMCPQDQWGBE-LLVKDONJSA-N	342.377	-0.342	30	50	EBEA	
C=CCn1c(SC[C@H](O)CO)nc2c1c(=O)n(C)c(=O)n2C	287483	CLEBXBBNWSTQEX-MRVPVSSYSA-N	326.378	-0.935	30	50	EBEA	
CN1CC(=O)N2CCN(Cc3cc(C#CCO)cs3)C[C@H]2C1=O	65492937	CZEOVXGAHLOTEP-AWEZNQCLSA-N	333.413	-0.423	30	50	EBEA	
Cc1ccncc1N1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	408172864	BGHMNJSQXXQUSW-UHFFFAOYSA-N	340.387	-0.014	30	50	EBEA	
N#Cc1ccc(S(=O)(=O)NCCN2C[C@@H](C(=O)O)CC2=O)cc1	274955574	INZUXEOUZADZBE-NSHDSACASA-N	337.357	-0.230	30	50	EBEA	
Cc1ccc(S(=O)(=O)/N=C(/N)NCCC[C@H](N)C(=O)O)cc1	2555116	SLTWQHUEZWYAOI-NSHDSACASA-N	328.394	-0.220	30	50	EBEA	in-vitro
CC(=O)OC[C@]12[C@H](C=C(C)C(=O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]12CO2	257442623	IDGRYIRJIFKTAN-PDJBREOCSA-N	338.356	-0.267	30	50	EBEA	endogenous,in-man
C=CCN1C[C@H](C(=O)NCC2CCN(S(C)(=O)=O)CC2)CC1=O	952872219	LPGMYVSWWMKVAO-CYBMUJFWSA-N	343.449	-0.191	30	50	EBEA	
C#CCNC(=O)CN1CCN(CC(=O)NCc2cccc(C)c2)CC1	408512915	YNEQQTNKBAGEFB-UHFFFAOYSA-N	342.443	-0.022	30	50	EBEA	
CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cc(C#N)cn2C)C[C@H]1O	1529197543	RMNSTKRHUGTQGC-WCQYABFASA-N	340.405	-0.779	30	50	EBEA	
Cn1nccc1[C@@H]1OCC[C@H]1CNc1c(C#N)c(=O)n(C)c(=O)n1C	275678924	WDYBLTGQPQRBLM-GXFFZTMASA-N	344.375	-0.121	30	50	EBEA	
O=C1NC(=S)NC(=O)C1=NNc1ccc(S(=O)(=O)O)cc1	1952452	CWPHRGVZIYOQKI-UHFFFAOYSA-N	328.331	-0.768	30	50	EBEA	
COc1ccc(C#N)cc1NC(=O)C(=O)N1CCC[C@](O)(C(N)=O)C1	287757399	GOANOSOSQMGLIC-MRXNPFEDSA-N	346.343	-0.656	30	50	EBEA	
CC(C)(C)OC(=O)NCC(=O)NCC(=O)ON1C(=O)CCC1=O	2556545	KMFADWSLCJBFMN-UHFFFAOYSA-N	329.309	-0.766	30	50	EBEA	
CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cc(C#N)cn3C)C[C@@H]12	1857739384	QBANKAHHQFMRFV-YUTCNCBUSA-N	336.417	-0.304	30	50	EBEA	
C#CCNS(=O)(=O)c1cccc(C(=O)NCC[C@@H]2CCC(=O)N2)c1	253418216	WTYIBVPLSZUERS-ZDUSSCGKSA-N	349.412	-0.003	30	50	EBEA	
Cn1c(=O)c2c(ncn2CCC/N=C/N2CCOCC2)n(C)c1=O	2867359	JSWNYVZUIYWLOF-MHWRWJLKSA-N	334.380	-0.816	30	50	EBEA	
N#Cc1cccc(CN2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)c1	95362971	UGPBGDGJFQOGOJ-CVEARBPZSA-N	335.429	-0.166	30	50	EBEA	
Cc1cc(C(=O)N2CCN(c3nccnc3C#N)C[C@@H](O)C2)no1	97551437	RZRWZHFHSLXODZ-LLVKDONJSA-N	328.332	-0.032	30	50	EBEA	
CN(C)S(=O)(=O)N[C@H]1CCN(Cc2cc(C#N)n(C)c2)C[C@@H]1O	1565528525	HMEJXRLKBREGFN-KBPBESRZSA-N	341.437	-0.772	30	50	EBEA	
COc1cc(C#N)ccc1OCC(=O)NC[C@H]1CC(C(N)=O)=NO1	170606007	FQLWRTGUTMWIGN-SNVBAGLBSA-N	332.316	-0.308	30	50	EBEA	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	1544157	OCSMOTCMPXTDND-OUAUKWLOSA-N	331.413	-0.208	30	50	EBEA	world
CS(=O)(=O)N1C[C@@H]2CN(c3ncccc3C#N)C[C@]2(C(=O)O)C1	209969202	QEDYOLKFAPSEPW-FZMZJTMJSA-N	336.373	-0.264	30	50	EBEA	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCN(CCS(N)(=O)=O)CC1	895762322	NGAMOUUOEGMIPO-STQMWFEESA-N	331.438	-0.600	30	50	EBEA	
CN1C(=O)C(=NNc2ccc(S(=O)(=O)O)cc2)C(=O)N(C)C1=O	19535521	XTWSLFVHTQYMCG-UHFFFAOYSA-N	340.317	-0.248	30	50	EBEA	
COCCOCCOCCOCCOC(=O)ON1C(=O)CCC1=O	114727457	UCHQKIQOBVMTDI-UHFFFAOYSA-N	349.336	-0.100	30	50	EBEA	
CS(=O)(=O)N1C[C@H]2CN(c3ncccc3C#N)C[C@@]2(C(=O)O)C1	65394378	QEDYOLKFAPSEPW-BXUZGUMPSA-N	336.373	-0.264	30	50	EBEA	
CNS(=O)(=O)[C@@H]1CCN(C[C@H](O)COc2ccc(C#N)cc2)C1	372154374	FUMJKUAUHUYNQT-DZGCQCFKSA-N	339.417	-0.079	30	50	EBEA	
C[C@@H]1CN(S(=O)(=O)CCN/C(N)=N/C[C@H]2CCCO2)C[C@@H](C)O1	239667859	BRSGSVREQXZQDH-JHJVBQTASA-N	348.469	-0.491	30	50	EBEA	
CN(C)S(=O)(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C[C@@H]1O	1565512911	LOZTWRUQIXZAMG-GJZGRUSLSA-N	338.433	-0.111	30	50	EBEA	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@H]1N	257347108	UFYHHLLVNLILLV-RKQHYHRCSA-N	347.389	-0.879	30	50	EBEA	
Cc1nc(C2=C(N)N([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2=O)sc1C	13724499	YHVDNRMATMVUFI-SCZZXKLOSA-N	343.430	-0.570	30	50	EBEA	
C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)Cn1ncnn1)CCN2C	91474797	BGPNMUSFIWECEY-INIZCTEOSA-N	347.423	-0.616	30	50	EBEA	
C=CCc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	239378229	OKZDKZYSGLVDOR-NQNKBUKLSA-N	337.372	-0.262	30	50	EBEA	
Cc1cc(N2CCN(c3nccnc3C#N)C[C@@H](O)C2)nc(N)n1	217928320	WKYDNSMSPFEEDT-NSHDSACASA-N	326.364	-0.284	30	50	EBEA	
COc1cc(/C=N/n2nnnc2N)ccc1OCc1c(C)no[n+]1[O-]	2939059	JAJHGXPHZRGSGC-GIDUJCDVSA-N	346.307	-0.345	30	50	EBEA	
CN(C)S(=O)(=O)N[C@H]1CCN(c2cccc(C#N)n2)C[C@@H]1O	1565529849	CUWJFDHHIBIZOL-RYUDHWBXSA-N	325.394	-0.711	30	50	EBEA	
CS(=O)(=O)OCc1nc(N)c2nnn(C[C@@H]3CCCO3)c2n1	71257085	YBHABKJDGGADDB-ZETCQYMHSA-N	328.354	-0.541	30	50	EBEA	
N#CCC1(O)CN(c2ncnc3c2ncn3C[C@@H](O)[C@@H]2CCCO2)C1	888097463	JGNHRGUCRIHHFZ-NEPJUHHUSA-N	344.375	-0.169	30	50	EBEA	
Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@@H]1COCC[C@@H]1OCC(=O)O	219083744	SKQFJZPJJWJMLL-NEPJUHHUSA-N	335.316	-0.457	30	50	EBEA	
O=C(O)CCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	575409813	ROYPWGXODZJYGP-UHFFFAOYSA-N	347.320	-0.492	30	50	EBEA	
CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cc(C#N)cn1C	1704302705	RLCGRBYGOLUVIY-RYUDHWBXSA-N	340.405	-0.467	30	50	EBEA	
C#CCCC1(CCNC(=O)c2nc(N3CCOCC3)nc(=N)[nH]2)N=N1	2325893746	YQRLBNBIIDVXQN-UHFFFAOYSA-N	344.379	-0.184	30	50	EBEA	
CN1CC(=O)N2CCN(Cc3ccc(C#CCO)s3)C[C@H]2C1=O	65373539	MXJPUAHYZXMTQY-AWEZNQCLSA-N	333.413	-0.423	30	50	EBEA	
C=CCn1nc(C(=O)O)c2c1CC[C@H](N1CCN(CC(N)=O)CC1)C2	77524044	LCASDLWKMLBNCZ-LBPRGKRZSA-N	347.419	-0.273	30	50	EBEA	
COc1nc(C)nc(N(C)/C(O)=N/S(=O)(=O)N2CCOCC2)n1	22779630	XFHDJQFGAMGEOL-UHFFFAOYSA-N	346.369	-0.884	30	50	EBEA	
COCCN(CCC#N)S(=O)(=O)N1CC[C@]2(CNC(=O)C2)C1	252484802	GIDQNZHJGWKKOM-ZDUSSCGKSA-N	330.410	-0.695	30	50	EBEA	
Cc1ccc(S(=O)(=O)/N=C(/N)NCCC[C@@H](N)C(=O)O)cc1	2560668	SLTWQHUEZWYAOI-LLVKDONJSA-N	328.394	-0.220	30	50	EBEA	
C/N=C(/O)[C@H]1CN(S(=O)(=O)C2COC2)C[C@@H]1c1cnn(C)c1	328962204	QNQSRUKYHFFCAF-NEPJUHHUSA-N	328.394	-0.250	30	50	EBEA	
C=CCN1CC[C@]2(CCC1=O)CN(C(=O)Cn1cnnc1)CCN2C	91656205	LOMKDRHJSRREPR-QGZVFWFLSA-N	346.435	-0.011	30	50	EBEA	
CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)c(C#N)c2)CCO1	376873988	YYMPJIFTKMMLLI-LBPRGKRZSA-N	327.337	-0.167	30	50	EBEA	
OC[C@@]12CNC(=NCc3ccc(-c4nc[nH]n4)cc3)N1CCOC2	1875336851	ITSRCZIYDVRGCJ-MRXNPFEDSA-N	328.376	-0.006	30	50	EBEA	
Cn1ccnc(NC[C@H]2CN(Cc3ccc(C#N)o3)CCO2)c1=O	328640243	PXQOEQFYVQNYOE-AWEZNQCLSA-N	329.360	0.558	30	50	EBEA	
CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]1C=C(C)C(=O)[C@@H](O)[C@@]12CO	31160108	ADFIQZBYNGPCGY-HTJQZXIKSA-N	338.356	-0.267	30	50	EBEA	biogenic,in-vitro
N#Cc1cccnc1N1CCN(C(=O)Cc2c[nH]cn2)C[C@@H](O)C1	97594871	WVGIAFBASQRMHV-CQSZACIVSA-N	326.360	-0.071	30	50	EBEA	
C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COC(C)C	12437169	ILQDKSUJLMENRK-SNVBAGLBSA-N	337.380	-0.193	30	50	EBEA	
N#Cc1c[nH]c(N2CCC(N3CCN(CCO)CC3)CC2)nc1=N	1529192184	QKYGUOVYCUVYEN-UHFFFAOYSA-N	331.424	-0.660	30	50	EBEA	
CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1Nc1ncc(C#N)c(N)n1	1704303985	MAFQOOKOIWRXNY-VHSXEESVSA-N	326.382	-0.751	30	50	EBEA	
Cc1cc(C#N)nc(N2CC(N3C[C@@H](C(=O)N(C)C)CC3=O)C2)n1	685941202	UUPCAOWAFCKOAR-NSHDSACASA-N	328.376	-0.218	30	50	EBEA	
CN1CC(=O)N2CCN(Cc3cc(C#CCO)cs3)C[C@@H]2C1=O	65492934	CZEOVXGAHLOTEP-CQSZACIVSA-N	333.413	-0.423	30	50	EBEA	
CN(C)C(=O)CN1CC[C@@H](NC(=O)c2cccc(C#N)c2)[C@H](O)C1	299799892	VCBDZQPGYACUNU-HUUCEWRRSA-N	330.388	-0.189	30	50	EBEA	
Cn1nnc(-c2ccc(OCC(=O)ON3C(=O)CCC3=O)cc2)n1	334160534	GZQFXMPVYFPKMW-UHFFFAOYSA-N	331.288	-0.137	30	50	EBEA	
C=CCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)CC)CC2)CC1=O	820474848	LNPPRIMSSQWKFS-LBPRGKRZSA-N	329.422	-0.485	30	50	EBEA	
COc1ccc(C#N)cc1NC(=O)C(=O)N1CCC[C@@](O)(C(N)=O)C1	287757392	GOANOSOSQMGLIC-INIZCTEOSA-N	346.343	-0.656	30	50	EBEA	
C=CCN1C[C@H](C(=O)N2CCN(S(=O)(=O)CC)CC2)CC1=O	820474845	LNPPRIMSSQWKFS-GFCCVEGCSA-N	329.422	-0.485	30	50	EBEA	
N#Cc1ccc(S(=O)(=O)NCCN2C[C@H](C(=O)O)CC2=O)cc1	274955572	INZUXEOUZADZBE-LLVKDONJSA-N	337.357	-0.230	30	50	EBEA	
C#CCCC1(CCC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)N=N1	2325894594	BGJABKPKSAJCFK-UHFFFAOYSA-N	344.379	-0.300	30	50	EBEA	
C=CCN1CC[C@]2(CCC1=O)CN(C(=O)Cn1cnnn1)CCN2C	91988564	CBQPIPKUIOVLHE-MRXNPFEDSA-N	347.423	-0.616	30	50	EBEA	
Cc1n[nH]c(CN2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H](O)C2)n1	97797251	OVNZRVRUIXVCNQ-LBPRGKRZSA-N	329.364	-0.368	30	50	EBEA	
Cc1c(N=Nc2nnc(C(=O)O)[nH]2)c(O)n(CCO)c(=O)c1C#N	239174279	PRMPOQQYWWFBRZ-UHFFFAOYSA-N	333.264	-0.042	30	50	EBEA	
C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CCOC)n(C)c1=O	8725120	LOOPICHUVKSVFX-UHFFFAOYSA-N	332.364	-0.075	30	50	EBEA	
N#Cc1ccc(N2CCN(C[C@H](O)CN3CCOCC3)CC2)cn1	374634600	CKMQMOXDIDBNPS-KRWDZBQOSA-N	331.420	-0.232	30	50	EBEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N1CCN(CCS(N)(=O)=O)CC1	429279877	NGAMOUUOEGMIPO-CHWSQXEVSA-N	331.438	-0.600	30	50	EBEA	
CC(=O)OC[C@]12[C@H](O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)C[C@@]2(C)[C@]12CO2	33650232	IDGRYIRJIFKTAN-HTJQZXIKSA-N	338.356	-0.267	30	50	EBEA	biogenic,in-vitro
C/N=C(/O)NCC(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1	330500574	PTAIMAKDKPAQHI-UHFFFAOYSA-N	341.393	-0.952	30	50	EBEA	
CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1O	1529189117	GZYBJXNEAPGETO-KBPBESRZSA-N	337.401	-0.117	30	50	EBEA	
N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)Cn2[nH]nnc2=N)cc1	1565527881	TYONSHNWTHGBSH-STQMWFEESA-N	343.347	-0.690	30	50	EBEA	
CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1Nc1ncc(C#N)c(N)n1	1704336343	MAFQOOKOIWRXNY-UWVGGRQHSA-N	326.382	-0.751	30	50	EBEA	
Cc1cc(N2CCN(c3nccnc3C#N)C[C@H](O)C2)nc(N)n1	97805725	WKYDNSMSPFEEDT-LLVKDONJSA-N	326.364	-0.284	30	50	EBEA	
CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	238808944	GCRLIVCNZWDCDE-DARAHFNDSA-N	335.441	-0.369	30	50	EBEA	
COc1nc(C)nc(N/C(O)=N/S(=O)(=O)N2CCOCC2)n1	2495732	WHPWKFMEWBDLCM-UHFFFAOYSA-N	332.342	-0.908	30	50	EBEA	
CN(CCC#N)S(=O)(=O)N[C@H]1CCCN(c2ccnn2C)C1=O	328609724	FPXPIPDVUBNABL-NSHDSACASA-N	340.409	-0.405	30	50	EBEA