smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C1C=CN([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O)[C@@H]2O)C(=O)C1	1574789	PMDWLIBNRYRITE-QCEMKRCNSA-N	347.323	-0.395	30	40	EBEB	
C=CCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C	79428	IPWXHBIWJCCHLA-UHFFFAOYSA-N	332.364	-0.689	30	40	EBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccncc1)n2CCO	5197640	UXIGYUKLQSPQFL-LZYBPNLTSA-N	329.320	-0.743	30	40	EBEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCO)CN2)cc1OC	40386971	JDWBSWWFSJFRPJ-UHFFFAOYSA-N	344.393	-0.849	30	40	EBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](C)C(C)C)c1=O	7394533	WOOWULSNTNEKLV-LBPRGKRZSA-N	336.392	-0.296	30	40	EBEB	
N#CCC[C@@H](C#N)CN1CCN(S(=O)(=O)N2CCOCC2)CC1	32772187	RUYOHFXUGMBKLW-AWEZNQCLSA-N	341.437	-0.375	30	40	EBEB	
C#CCN1CCC(C(=O)NCCn2nc3ccccn3c2=O)CC1	65405241	JXQLKSIFXIATLK-UHFFFAOYSA-N	327.388	-0.043	30	40	EBEB	
CO[C@H]1[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@H](O)[C@H](O)[C@H]1O	4104885	NYHKEHCFSWBJTJ-XGFWRYKXSA-N	348.373	-0.846	30	40	EBEB	biogenic,in-vitro
CONC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OS(C)(=O)=O	77302243	JTKUEISZGLHBIM-YUMQZZPRSA-N	326.371	-0.078	30	40	EBEB	in-vitro
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)C(C)C)c1=O	7394532	WOOWULSNTNEKLV-GFCCVEGCSA-N	336.392	-0.296	30	40	EBEB	
CN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc(C#N)c1	575421101	GMFRMBGKKACFAY-RYUDHWBXSA-N	330.387	-0.663	30	40	EBEB	
CCOC(=O)CO/N=C(/C(=O)Nc1nnn(C)c1C)c1cc[nH]n1	585087267	JGFGNEFORLSFHW-WOJGMQOQSA-N	335.324	-0.231	30	40	EBEB	
CC(C)(O)[C@@H]1C[C@@]2(O)[C@@H](O1)[C@@H]1O[C@]13C[C@@H](O)C(C)(C)O[C@H]3[C@H]2O	1772591308	RURFMUKJYJGXJQ-WSUGWOMASA-N	330.377	-0.914	30	40	EBEB	
C[C@H]1CN(S(=O)(=O)CCN/C(N)=N\C[C@@H]2CCCO2)C[C@@H](C)O1	58363379	BRSGSVREQXZQDH-XQQFMLRXSA-N	348.469	-0.491	30	40	EBEB	
Cn1c(N)c(C(=O)COC(=O)c2ccc(C#N)cc2)c(=O)n(C)c1=O	3271025	RYRGGCDTFZBWLM-UHFFFAOYSA-N	342.311	-0.422	30	40	EBEB	
Cn1c(N2CCN(c3ncccn3)CC2)c(C#N)c(=O)n(C)c1=O	13104453	PSQHMYGAHRUGHH-UHFFFAOYSA-N	327.348	-0.928	30	40	EBEB	
CN1CC(=O)N(CC(=O)N2CCN(c3cc(C#N)ccn3)CC2)C1=O	47435186	IOGQLXUHGXULOF-UHFFFAOYSA-N	342.359	-0.504	30	40	EBEB	
N#Cc1nccnc1O[C@H]1CCN(C(=O)Cn2ncccc2=O)C1	225801751	HCOILLICIWLOJV-NSHDSACASA-N	326.316	-0.415	30	40	EBEB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	4789819	XHRVVAIFYNNIDS-NDKCEZKHSA-N	348.373	-0.846	30	40	EBEB	
COCCN/C(=N\[C@@H]1C[C@H]2CC[C@H]1C2)NCCNS(C)(=O)=O	107507411	UWZQQHJYYVNWFC-RWMBFGLXSA-N	332.470	-0.094	30	40	EBEB	
NC(=S)N/N=C1/C[C@H](N2C(=O)c3ccccc3C2=O)[C@H]2CO[C@H]1O2	111068380	DXLJRZRVZNBSJQ-BWVGASPZSA-N	346.368	-0.014	30	40	EBEB	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@@H]1O	4530851	DBMMVDKCWRGJEG-IKOXMDCHSA-N	348.373	-0.846	30	40	EBEB	
CO[C@@H]1OC[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	104148576	RGODWOIYKWQUSA-OOJXKGFFSA-N	345.355	-0.642	30	40	EBEB	
CCN=C(NC[C@@H](C)N1CCOCC1)NC[C@@H](C)N1CCOCC1	75583567	PUTHOHZIRIBQOC-HZPDHXFCSA-N	341.500	-0.017	30	40	EBEB	
CNC(=O)c1[nH]cnc1/N=C1\S[C@@H](CC(=O)OC)C(=O)N1C	16956795	SOWWNLPFBZFURV-IPCCBMTBSA-N	325.350	-0.106	30	40	EBEB	
N#Cc1nccnc1O[C@@H]1CCN(C(=O)Cn2ncccc2=O)C1	225801725	HCOILLICIWLOJV-LLVKDONJSA-N	326.316	-0.415	30	40	EBEB	
CC(C)(O)[C@@H]1C[C@]23O[C@@H]2[C@H](O)[C@]2(O)C[C@H](O)C(C)(C)O[C@@H]2[C@H]3O1	1772591769	OPXWOGPFTZPTBI-AIHFQSETSA-N	330.377	-0.914	30	40	EBEB	
Cn1c(N2CCN(Cc3cscn3)CC2)c(C#N)c(=O)n(C)c1=O	54981589	BUOYQKOZNVUUNZ-UHFFFAOYSA-N	346.416	-0.266	30	40	EBEB	
CCCC(=O)N1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	71821684	SBNIXNBFBNSXKL-UHFFFAOYSA-N	333.392	-0.206	30	40	EBEB	
Cc1csc(C2=C(N)N([C@H]3CS(=O)(=O)C[C@H]3O)CC2=O)n1	104081318	AUSYBWLPBIVMTI-IONNQARKSA-N	329.403	-0.879	30	40	EBEB	
O=C(CCCNC(=O)CCCCC(=O)NCCCC(=O)NO)NO	3843083	CICOREPHAMICQR-UHFFFAOYSA-N	346.384	-0.650	30	40	EBEB	biogenic
CCN1/C(=N\C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101314907	TYVGOFAKFXADCJ-ZKYGQHGUSA-N	336.391	-0.796	30	40	EBEB	
C#CCNC(=O)CNC(=O)NC[C@H]1CCCN(C)[C@H]1c1cnn(C)c1	72287175	GBQDPOWOOLADCJ-CZUORRHYSA-N	346.435	-0.148	30	40	EBEB	
NC(=S)N/N=C1/C[C@H](N2C(=O)c3ccccc3C2=O)[C@H]2CO[C@@H]1O2	17680585	DXLJRZRVZNBSJQ-JIHCHABLSA-N	346.368	-0.014	30	40	EBEB	
C#CCNC(=O)CN1C[C@@H](CC)N(CC(=O)NCC#C)C[C@@H]1CC	72293960	OOHIULVMGHKDHA-IYBDPMFKSA-N	332.448	-0.340	30	40	EBEB	
CCN=C(NC[C@H](C)N1CCOCC1)NC[C@@H](C)N1CCOCC1	75583569	PUTHOHZIRIBQOC-IYBDPMFKSA-N	341.500	-0.017	30	40	EBEB	
Cn1c(N/N=C/c2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C	5248621	VTYRHUQEJBUCGH-GIDUJCDVSA-N	330.304	-0.183	30	40	EBEB	
CCOC(=O)c1cn([C@H]2CO[C@@H]3[C@@H](OS(C)(=O)=O)CO[C@@H]32)nn1	98063844	JJIPXLIXAGZKNM-UKKRHICBSA-N	347.349	-0.862	30	40	EBEB	
C=CCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2CCCC2)CC1	32777740	UBPSTBKEVBZTDF-CYBMUJFWSA-N	330.454	-0.365	30	40	EBEB	
CCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc(C#N)c1	575420894	FLKZMGKMDWKPBZ-QWHCGFSZSA-N	344.414	-0.273	30	40	EBEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCS(N)(=O)=O	47523935	ARISAJLYUMYMSK-UHFFFAOYSA-N	326.378	-0.799	30	40	EBEB	
C[C@@H]1CN([C@H](C)CNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1	25501486	SWPDXCMLVJLPBJ-IJLUTSLNSA-N	335.408	-0.135	30	40	EBEB	
C#CCNC(=O)[C@H]1O[C@H](CCN(CCOC)CCOC)CC[C@@H]1O	30879169	AXXRZATVWZEFOQ-JYJNAYRXSA-N	342.436	-0.371	30	40	EBEB	biogenic,in-vitro
CCOCCN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H]1CC	69697950	GICGQXSZVHLKDU-CYBMUJFWSA-N	349.435	-0.107	30	40	EBEB	
CN1C(=O)[C@H]2NC(N/N=C/c3ccc([N+](=O)[O-])o3)=N[C@@H]2N(C)C1=O	12416660	FVUAJRGVIYYPLN-KSRDGVFHSA-N	335.280	-0.711	30	40	EBEB	
Cc1ccc(NC(=O)NCC(=O)NCC#N)cc1S(N)(=O)=O	588248611	XOLNCUDABRWIQF-UHFFFAOYSA-N	325.350	-0.596	30	40	EBEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(CCO)CN2)cc1	19330328	QPLSYERZODIAQB-UHFFFAOYSA-N	341.393	-0.908	30	40	EBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc(O)c1)n2CCO	5183576	OVGXJWMDYHLZNR-LZYBPNLTSA-N	344.331	-0.433	30	40	EBEB	
CCc1nnc2n1C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)CC2	69570388	HFGOGGZLNQEGDA-SNVBAGLBSA-N	343.391	-0.216	30	40	EBEB	
O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@@H](O)/C=N/n2cnnc2)C1	585162729	VGUZXWKQTNUJBT-WXMZNJOESA-N	328.376	-0.246	30	40	EBEB	
C=CCOC[C@H](O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C	4317936	UIMQRGCKWJAVMV-LLVKDONJSA-N	349.391	-0.413	30	40	EBEB	
Cn1c(=O)c2c(ncn2C[C@H](O)C/N=C/N2CCCCC2)n(C)c1=O	90907	VCQMCFCIZYNLRA-YXHQGMJNSA-N	348.407	-0.691	30	40	EBEB	biogenic
O=C1C=CN([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@@H]2O)C(=O)C1	5665305	PMDWLIBNRYRITE-SYAUCNOPSA-N	347.323	-0.395	30	40	EBEB	
COC(=O)[C@]1(CC(=O)c2ccncc2)NC(=S)NC(=O)[C@@H]1C#N	6385094	DIPNHPKTVUAUOU-LKFCYVNXSA-N	332.341	-0.290	30	40	EBEB	
Cc1cc(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1C	5540407	DFPFNKQBBAZTQH-CKIKVBCHSA-N	326.374	-0.321	30	40	EBEB	
N#Cc1cn(C2CC2)c(=O)n(CCn2nc3ccccn3c2=O)c1=O	31854155	KGWQPVDVUWSICZ-UHFFFAOYSA-N	338.327	-0.274	30	40	EBEB	
CS(=O)(=O)N1CCN(CC(=O)NC2(C#N)CCCCC2)CC1	24508676	GICREWKRADDFSL-UHFFFAOYSA-N	328.438	-0.094	30	40	EBEB	
C[C@H]1CN(C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)CCO1	71821706	YZGFJHHPPYZDRR-LBPRGKRZSA-N	347.419	-0.355	30	40	EBEB	
CC(=O)N1CCC(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)CC1	44117810	XUQJLJNMQPTSJY-UHFFFAOYSA-N	331.376	-0.141	30	40	EBEB	
N#Cc1ccc(CN2CCN(C(=O)CN3C(=O)CNC3=O)CC2)cc1	65553448	NBHXNXNVZRPHGE-UHFFFAOYSA-N	341.371	-0.246	30	40	EBEB	
CCOC(=O)/C=c1\s/c(=C(\C#N)C(N)=O)n(-c2ccccc2)c1=O	13142896	MMFAXHKSHVHXKS-LZSDMOFMSA-N	343.364	-0.598	30	40	EBEB	
N#Cc1ccc(NC(=O)COCC(=O)N2CCN(C=O)CC2)cc1	4699884	OTBCBVHKOMYPJJ-UHFFFAOYSA-N	330.344	-0.186	30	40	EBEB	
Cn1c(=O)c2c(ncn2CC(=O)N[C@@](C)(C#N)C2CC2)n(C)c1=O	4829854	VXKAAPHOMYVAEL-HNNXBMFYSA-N	330.348	-0.758	30	40	EBEB	
O=C1[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C(=O)N1CN1C(=O)[C@H]2C[C@H]3O[C@@H]3C[C@H]2C1=O	104194417	HCTKFIVBWHHQBK-NBJMNMEVSA-N	346.339	-0.731	30	40	EBEB	
CC1CCC2(CC1)NC(=O)N(NC(=O)Cn1cnc(C#N)n1)C2=O	12980370	OQOIOPHQSXBEHA-UHFFFAOYSA-N	331.336	-0.318	30	40	EBEB	
N#Cc1cccnc1N1CCCN(C(=O)CN2C(=O)CNC2=O)CC1	65532629	PSMRYHNVCYSARN-UHFFFAOYSA-N	342.359	-0.456	30	40	EBEB	
COc1ncnc2c1CN(c1c(C#N)c(=O)n(C)c(=O)n1C)CC2	65539116	BIBPPWHLJDKOGJ-UHFFFAOYSA-N	328.332	-0.683	30	40	EBEB	
N#Cc1c2n(c(=O)n(C[C@H](O)COCc3ccco3)c1=O)CCC2	25236820	RKDYUKKKHFWRKP-NSHDSACASA-N	331.328	-0.001	30	40	EBEB	
CCc1nc2n(n1)C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2	71859557	FIOOUWPAVTZLME-VIFPVBQESA-N	329.364	-0.464	30	40	EBEB	
CN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc(C#N)c1	575421100	GMFRMBGKKACFAY-NWDGAFQWSA-N	330.387	-0.663	30	40	EBEB	
Cc1cc(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1C	5540400	DFPFNKQBBAZTQH-QWQWKMKNSA-N	326.374	-0.321	30	40	EBEB	
N#Cc1c(O)cc(CC(=O)NCCN2C(=O)C=CC2=O)c(O)c1C#N	22057099	XOGMKERMQVKVPW-UHFFFAOYSA-N	340.295	-0.575	30	40	EBEB	in-vitro
Cn1c(N[C@@H]2CCCN(c3ncccn3)C2)c(C#N)c(=O)n(C)c1=O	40555568	HPTJRXJZWHVFMT-LLVKDONJSA-N	341.375	-0.173	30	40	EBEB	
COCCN(CCC#N)S(=O)(=O)N1CC(=O)N[C@H]2CCCC[C@@H]21	252494274	NQKHSTHORCKQMP-STQMWFEESA-N	344.437	-0.164	30	40	EBEB	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1N	71784974	UFYHHLLVNLILLV-XVIXHAIJSA-N	347.389	-0.879	30	40	EBEB	
O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@H](O)/C=N/n2cnnc2)C1	104674046	VGUZXWKQTNUJBT-MSYJJMIPSA-N	328.376	-0.246	30	40	EBEB	
N#Cc1cnc(Cl)c(CN2CCN(C(=O)Cn3cnnn3)CC2)c1	585117177	SZFOPYAQMKBCFK-UHFFFAOYSA-N	346.782	-0.062	30	40	EBEB	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@@H](O)C[C@]3(CO)[C@]1(C)[C@@]21CO1	5767517	CSYVMZMEBKUDRQ-JJQQVTADSA-N	340.372	-0.475	30	40	EBEB	biogenic,in-vitro
CC(C)N(C)CC(=O)N1CCC2(CC1)C(=O)N(CC#N)CCN2C	1565544746	PNMATSFTWAGLTL-UHFFFAOYSA-N	335.452	-0.015	30	40	EBEB	
N#CCCn1ncc2c(N3CCN(S(N)(=O)=O)CC3)ncnc21	65575206	NTFXBFJRBMWEKM-UHFFFAOYSA-N	336.381	-0.935	30	40	EBEB	
C#CCNC(=O)COC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21	32747321	KFOYZJMTQXZPGQ-SNVBAGLBSA-N	349.368	-0.594	30	40	EBEB	
CN(CCC#N)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	8075511	RHTLIYIBFYMTLQ-UHFFFAOYSA-N	338.755	-0.541	30	40	EBEB	
C=C[C@](C)(O)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31160548	WEHZDNHJZBEGME-PAHMEIBGSA-N	332.393	-0.534	30	40	EBEB	biogenic,in-vitro
COC(=O)[C@@]1(CC(=O)c2ccncc2)NC(=S)NC(=O)[C@@H]1C#N	6384946	DIPNHPKTVUAUOU-XPTSAGLGSA-N	332.341	-0.290	30	40	EBEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N(C)CC(=O)NC)cc1	60884981	NIMVBUTUFLWNRO-UHFFFAOYSA-N	325.390	-0.031	30	40	EBEB	
C=CCN(CC=C)S(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C	69383149	GZXGWBAKLUIHDJ-UHFFFAOYSA-N	336.373	-0.016	30	40	EBEB	
CN(C)c1ncnc2c1CN(c1c(C#N)c(=O)n(C)c(=O)n1C)CC2	65458320	CHQSQEAOLPQBSX-UHFFFAOYSA-N	341.375	-0.626	30	40	EBEB	
C#CCN1CCN(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CC1	89268697	QBVCAHYHXYBZMX-KRWDZBQOSA-N	331.464	-0.070	30	40	EBEB	
CCN=C(NC[C@H](C)N1CCOCC1)NC[C@H](C)N1CCOCC1	75583571	PUTHOHZIRIBQOC-HOTGVXAUSA-N	341.500	-0.017	30	40	EBEB	
Cn1c(NC[C@H]([C@H]2CCOC2)N2CCCC2)c(C#N)c(=O)n(C)c1=O	44976835	YMTSVWIVRMPJKG-GXTWGEPZSA-N	347.419	-0.132	30	40	EBEB	
CC[C@@](C)(CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCOCC1	29620320	OTKJETOKVOKKQV-INIZCTEOSA-N	335.408	-0.132	30	40	EBEB	
C[C@H]1CN(CCCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H](C)O1	25151826	MJQFZLXJEIHWEY-RYUDHWBXSA-N	335.408	-0.133	30	40	EBEB	
N#Cc1ccc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)nc1	29531316	DHRCIKHMMBWWSJ-UHFFFAOYSA-N	337.405	-0.348	30	40	EBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccc(C(N)=O)cc2)c1=O	32837641	IERNCGSLXKKSCB-UHFFFAOYSA-N	342.355	-0.309	30	40	EBEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)C(=O)NCC)cc1	11412833	GIQNCBQKTQXIBQ-LLVKDONJSA-N	337.401	-0.148	30	40	EBEB	
COc1ccc(S(=O)(=O)N=C2NCN(C[C@H](C)O)CN2)cc1	40387172	YZCSAFPDVPDEFA-JTQLQIEISA-N	328.394	-0.470	30	40	EBEB	
CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc(C#N)c1	575420892	FLKZMGKMDWKPBZ-OLZOCXBDSA-N	344.414	-0.273	30	40	EBEB	
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	76932093	IDGRYIRJIFKTAN-GUJHQTHISA-N	338.356	-0.267	30	40	EBEB	in-vitro
Cn1c(N[C@H]2CCCN(c3ncccn3)C2)c(C#N)c(=O)n(C)c1=O	40555570	HPTJRXJZWHVFMT-NSHDSACASA-N	341.375	-0.173	30	40	EBEB	
CNC(=O)[C](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	1560408756	FQSSCSRRGISIJZ-ZJUUUORDSA-N	330.405	-0.045	30	40	EBEB	
C=CCSc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4983200	ZATIFJKJPWWYAJ-CIPNSKCISA-N	339.377	-0.702	30	40	EBEB	in-vitro
COCc1cc(C)nc(N/N=C/c2c(O)[nH]c(=O)[nH]c2=O)c1C#N	5361645	QQEBXUWYSRSIHY-FZSIALSZSA-N	330.304	-0.064	30	40	EBEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCN(C)C)CN2)cc1	40387121	KEGWJVFDAKBVKM-UHFFFAOYSA-N	341.437	-0.289	30	40	EBEB	
CN1CCN(CC#N)C(=O)C12CCN(S(=O)(=O)C1CC1)CC2	96230116	IRQXCIKHNQGLCY-UHFFFAOYSA-N	326.422	-0.389	30	40	EBEB	
CC(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O	57484	PUWVNTVQJFSBDH-RYUDHWBXSA-N	344.368	-0.995	30	40	EBEB	biogenic,in-vitro
CC(=O)N1CCC[C@H]1[C@@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C	69967505	ATBOVWYYZUSEAK-KBPBESRZSA-N	345.403	-0.065	30	40	EBEB	
Cn1c(N[C@H](CO)[C@@H](O)C2CCCCC2)c(C#N)c(=O)n(C)c1=O	585132594	CMULLTRTJXNNAO-OLZOCXBDSA-N	336.392	-0.330	30	40	EBEB	
Cn1c(N2CCN(Cc3cccnc3)CC2)c(C#N)c(=O)n(C)c1=O	14305924	OXHAVSKQBIDDBZ-UHFFFAOYSA-N	340.387	-0.327	30	40	EBEB	
CCOC(=O)/C=c1/s/c(=C(/C#N)C(N)=O)n(-c2ccccc2)c1=O	554898	MMFAXHKSHVHXKS-VRDXCEGKSA-N	343.364	-0.598	30	40	EBEB	
Cn1cnc(S(=O)(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)c1	225805301	FNSAOLZEZOPABI-SNVBAGLBSA-N	334.361	-0.076	30	40	EBEB	
C=C(C)[C@@H]1CC=C(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	145901122	CDSQRAACZGXZNE-MMNFBHMQSA-N	328.361	-0.368	30	40	EBEB	biogenic,in-vitro
C=CCn1nnn([C@H]2C/C(=N/NC(N)=S)[C@H]3OC[C@H]2O3)c1=S	105260964	HQXWDLNXPCMNFS-LAZNNKDLSA-N	341.422	-0.129	30	40	EBEB	
N#CC1(NC(=O)CN2CCN(CC(=O)NC3CC3)CC2)CCCC1	22914447	JPFPINASAKLSFL-UHFFFAOYSA-N	333.436	-0.165	30	40	EBEB	
C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CCCO)n(C)c1=O	10335034	FRZFTLXXPXTIBI-UHFFFAOYSA-N	332.364	-0.339	30	40	EBEB	
C=CCSc1nc2c(=O)[nH]cnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4984264	MLWPNLHAPRRVDF-YWZCALJYSA-N	340.361	-0.991	30	40	EBEB	
N#CCN(CC#N)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	58194317	AFCTVQLKIXFOSB-JTQLQIEISA-N	337.361	-0.972	30	40	EBEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccc(-n2cnnn2)cc1	3445745	WTSXLFKWOYAVLH-UHFFFAOYSA-N	330.304	-0.169	30	40	EBEB	
C=CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4983198	ZATIFJKJPWWYAJ-YLJFRXORSA-N	339.377	-0.702	30	40	EBEB	in-vitro
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	4789812	XHRVVAIFYNNIDS-ZSLBOAEBSA-N	348.373	-0.846	30	40	EBEB	
COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2ccccc2)CC1=O	8559052	BNKFYIOPQNQDCN-NSHDSACASA-N	343.339	-0.175	30	40	EBEB	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C	69967509	ATBOVWYYZUSEAK-ZIAGYGMSSA-N	345.403	-0.065	30	40	EBEB	
COCCNC(=O)C(=O)NCC1CCN(c2nccnc2C#N)CC1	206606872	HLWAPSXKGQUGJB-UHFFFAOYSA-N	346.391	-0.557	30	40	EBEB	
Cn1c(N2CCN(c3ccccc3O)CC2)c(C#N)c(=O)n(C)c1=O	11490481	UOHKQYURKWVDFR-UHFFFAOYSA-N	341.371	-0.012	30	40	EBEB	
CN1C(=O)c2ccc(S(=O)(=O)N3CCN(CC#N)CC3)cc2C1=O	65625822	KMNLBIJPJOZDCV-UHFFFAOYSA-N	348.384	-0.258	30	40	EBEB	
NC(=O)OCC1=C(COC(N)=O)C(=O)c2c(O)ccc(O)c2C1=O	5566508	UBGXTWNFKIDHRB-UHFFFAOYSA-N	336.256	-0.036	30	40	EBEB	
N#Cc1ccnc(N2CCN(C(=O)CN3C(=O)CNC3=O)CC2)c1	71841997	NQSXHGNBNFJYDU-UHFFFAOYSA-N	328.332	-0.846	30	40	EBEB	
C#CCNC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1	7021514	YOSINRRGMCALFA-UHFFFAOYSA-N	340.357	-0.491	30	40	EBEB	
Cn1nc2n(c1=O)CCN(C[C@H](O)COc1ccc(C#N)cc1)C2	90662777	UEVXKSPJVJFATI-ZDUSSCGKSA-N	329.360	-0.291	30	40	EBEB	
N#Cc1cccnc1N1CCCN(C(=O)C[C@@H]2NC(=O)NC2=O)CC1	56352863	JYKAAYAMRYJDSW-LBPRGKRZSA-N	342.359	-0.410	30	40	EBEB	
C=CCn1cc(CNS(=O)(=O)N2CCC[C@H](C(=O)O)C2)nn1	567794185	POTUFRYWOYXWDN-JTQLQIEISA-N	329.382	-0.405	30	40	EBEB	
Cn1c([N+](=O)[O-])cnc1/C=N\N1C[C@H](CN2CCOCC2)OC1=O	17108685	RILWUTQZRXWBOB-YSIZRHRHSA-N	338.324	-0.185	30	40	EBEB	in-man
N#Cc1ccc(CN2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)cc1	42811607	UWPGEFWOKVROBZ-CQSZACIVSA-N	341.371	-0.199	30	40	EBEB	
Cn1cc(C#N)c(=O)n(CC(=O)Nc2sccc2C(N)=O)c1=O	14076681	QCEOBGUEAREPOR-UHFFFAOYSA-N	333.329	-0.782	30	40	EBEB	
Cc1cc(NC(=O)Cn2cnc(C#N)n2)n([C@@H]2CCS(=O)(=O)C2)n1	14144507	OQDFBWHKNJNBPX-SNVBAGLBSA-N	349.376	-0.347	30	40	EBEB	
C=CCn1c(=O)c2c(nc3n(CC(=O)OC)c(C)cn23)n(C)c1=O	96306567	GIJJFHVVRRCUSA-UHFFFAOYSA-N	331.332	-0.183	30	40	EBEB	
C#CCOCCC(=O)NC[C@@H]1COCCN1C(=O)C(=O)C(C)(C)C	1061580637	CAOSCKLZXDFHSR-CYBMUJFWSA-N	338.404	-0.015	30	40	EBEB	
Cn1c(N2CCN(c3nccs3)CC2)c(C#N)c(=O)n(C)c1=O	14018502	RSBDWYYBGOGMEP-UHFFFAOYSA-N	332.389	-0.261	30	40	EBEB	
C#CCNC(=O)CN1CCCN(S(=O)(=O)N2CCCC2)CC1	71914095	JEZXXDYBSVLOGG-UHFFFAOYSA-N	328.438	-0.916	30	40	EBEB	
COC(=O)[C@@]1(OC(C)=O)C(=O)NC2=C1C(=O)c1ccccc1C2=O	1591392	QRGWUAPJLDTGIA-INIZCTEOSA-N	329.264	-0.076	30	40	EBEB	
C#CC(CC)(CC)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9367190	UWRHAWZABUPSMG-UHFFFAOYSA-N	331.376	-0.258	30	40	EBEB	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)[C@H](O)[C@H]3O	14860505	ZQNOLGRKZRDRQO-XHSDSOJGSA-N	336.296	-0.292	30	40	EBEB	biogenic
N#CCN1CCOCCOCCN(CC#N)CCOCCOCC1	31821106	ATOJSDFYKAFFNY-UHFFFAOYSA-N	340.424	-0.282	30	40	EBEB	
N#Cc1cccc(S(=O)(=O)N(CCN)[C@@H]2CCS(=O)(=O)C2)c1	575420583	CJHKSMQXMGAKOH-GFCCVEGCSA-N	343.430	-0.305	30	40	EBEB	
CC1=CC(=O)CC(C)(C)[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	100064232	FOONTNRMWNJWCL-MZHQWRCYSA-N	330.377	-0.636	30	40	EBEB	biogenic,in-vitro
CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@H]1O	3846882	DBMMVDKCWRGJEG-HTOAHKCRSA-N	348.373	-0.846	30	40	EBEB	
NS(=O)(=O)c1cccc(NC(=O)C[N+]23CCN(CC2)CC3)c1	5902606	KDSTZRJKKLOFGB-UHFFFAOYSA-O	325.414	-0.582	30	40	EBEB	
C#CC[C@@H](NC(=O)c1ccc(S(=O)(=O)NC)nc1)C(=O)OC	585087904	ANVNKSDXXCYDMO-SNVBAGLBSA-N	325.346	-0.716	30	40	EBEB	
COC(=O)[C@]1(CC(=O)c2ccncc2)NC(=S)NC(=O)[C@H]1C#N	6385064	DIPNHPKTVUAUOU-YMTOWFKASA-N	332.341	-0.290	30	40	EBEB	
O=P(/C(=N/O)N1CCOCC1)(N1CCOCC1)N1CCOCC1	4772896	XGDDEGGTVMIJMT-BUHFOSPRSA-N	348.340	-0.079	30	40	EBEB	
C#CC[C@H](NC(=O)c1ccc(S(=O)(=O)NC)nc1)C(=O)OC	585087903	ANVNKSDXXCYDMO-JTQLQIEISA-N	325.346	-0.716	30	40	EBEB	
COC(=O)[C@@H]1[C@@H](COS(C)(=O)=O)ON2CCC(OC)(OC)[C@H]12	5519038	ZUCCELSVUMXYKW-BBBLOLIVSA-N	339.366	-0.871	30	40	EBEB	
CNC(=O)[C@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C	575404681	CZZIYMSBFDUFEK-CQSZACIVSA-N	328.372	-0.171	30	40	EBEB	
CN(CC(N)=O)C(=O)c1cccc(NC(=O)NCC(=O)NCC#N)c1	588300813	LGDNOKLUQNGIQX-UHFFFAOYSA-N	346.347	-0.995	30	40	EBEB	
CCc1nnc2n1C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)CC2	69570387	HFGOGGZLNQEGDA-JTQLQIEISA-N	343.391	-0.216	30	40	EBEB	
C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1	13509247	VADSVXSGIFBZLI-IBEHDNSVSA-N	326.345	-0.398	30	40	EBEB	biogenic,in-vitro
CC(C)(O)[C@@H]1C[C@]2(O)[C@H](O)[C@@H]3OC(C)(C)[C@H](O)C[C@]34O[C@@H]4[C@H]2O1	1772591306	RURFMUKJYJGXJQ-DTCUMQHBSA-N	330.377	-0.914	30	40	EBEB	
Cn1c(N2CCN(Cc3ccco3)CC2)c(C#N)c(=O)n(C)c1=O	14166626	PIYHITJOZSPQRQ-UHFFFAOYSA-N	329.360	-0.129	30	40	EBEB	
COCCN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1	40387086	BEAJERAFTMINCP-UHFFFAOYSA-N	328.394	-0.204	30	40	EBEB	
Cn1c(=O)c2c(ncn2CC(=O)NC2(C#N)CCCC2)n(C)c1=O	5071517	JETZWXHEATXJTD-UHFFFAOYSA-N	330.348	-0.614	30	40	EBEB	
C=CCNC(=O)CN1CCN(Cc2nc(O)c3cnn(C)c3n2)CC1	65440580	HQLLBAOAVRKXKJ-UHFFFAOYSA-N	345.407	-0.511	30	40	EBEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCS2(=O)=O)c1	79110432	YAXLNEGNEXXFPM-UHFFFAOYSA-N	342.398	-0.226	30	40	EBEB	
C=CCc1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	195528676	OKZDKZYSGLVDOR-ALYAQQCSSA-N	337.372	-0.262	30	40	EBEB	
N#Cc1c2n(c(=O)n(C[C@@H](O)COCc3ccco3)c1=O)CCC2	25236816	RKDYUKKKHFWRKP-LLVKDONJSA-N	331.328	-0.001	30	40	EBEB	
CN(C)c1c(N)n(C)c(=O)n(CC(=O)Nc2ccccc2C#N)c1=O	32682451	OLLZYRKBYOBXPL-UHFFFAOYSA-N	342.359	-0.294	30	40	EBEB	
CNS(=O)(=O)[C@@H]1CCN(C[C@@H](O)COc2ccccc2C#N)C1	528420392	JNCMLAFGXYZXJV-ZIAGYGMSSA-N	339.417	-0.079	30	40	EBEB	
Cc1cc(NC(=O)CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)no1	9455279	WXSGJGLYSPCGFJ-UHFFFAOYSA-N	332.320	-0.673	30	40	EBEB	
C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1C[C@@H](C)O[C@H](C)C1	25501477	SWPDXCMLVJLPBJ-QJPTWQEYSA-N	335.408	-0.135	30	40	EBEB	
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@@H]1O	4530852	DBMMVDKCWRGJEG-HTVCTNPSSA-N	348.373	-0.846	30	40	EBEB	
CNC(=O)Cc1ccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1	29529669	AFYFCKYJNYDICF-UHFFFAOYSA-N	327.344	-0.012	30	40	EBEB	
COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2ccccc2)CC1=O	8559057	BNKFYIOPQNQDCN-LLVKDONJSA-N	343.339	-0.175	30	40	EBEB	
COc1ccc(S(=O)(=O)N=C2NCN(C[C@@H](C)O)CN2)cc1	40387174	YZCSAFPDVPDEFA-SNVBAGLBSA-N	328.394	-0.470	30	40	EBEB	
N#CCN1CCN(S(=O)(=O)c2cccc(-n3cnnn3)c2)CC1	65625939	PDTXBRITNKXIPM-UHFFFAOYSA-N	333.377	-0.508	30	40	EBEB	
CS(=O)(=O)N1CCO[C@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21	1565544951	VJEJYEODKWYRDV-NEPJUHHUSA-N	327.406	-0.058	30	40	EBEB	
CCCCn1c(N)c(N(CC)CC(=O)NCCC#N)c(=O)[nH]c1=O	24956267	RBXGIWIEXDODHT-UHFFFAOYSA-N	336.396	-0.225	30	40	EBEB	
COC(=O)[C@@]1(CC(=O)c2ccncc2)NC(=S)NC(=O)[C@H]1C#N	6384916	DIPNHPKTVUAUOU-OTYXRUKQSA-N	332.341	-0.290	30	40	EBEB	
C#CCNC(=O)CN1CCN(S(=O)(=O)N2CCCCC2)CC1	584906688	BTFOVUPRUUACMA-UHFFFAOYSA-N	328.438	-0.916	30	40	EBEB	
C[C@@H](O)Cn1c(N/N=C/c2cccnc2)nc2c1c(=O)[nH]c(=O)n2C	4320173	VIFJAQIENAMWIB-KFPHLYOZSA-N	343.347	-0.355	30	40	EBEB	
N#Cc1ccccc1OCC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1	8388929	VHNOYPRWUWROSR-LLVKDONJSA-N	337.357	-0.050	30	40	EBEB	
Cn1c(N2CCN(Cc3ccccn3)CC2)c(C#N)c(=O)n(C)c1=O	22195487	RJDSIRHMAYRJSL-UHFFFAOYSA-N	340.387	-0.327	30	40	EBEB	
CC(C)(O)[C@@H]1C[C@@]2(O)[C@@H](O1)[C@H]1O[C@]13C[C@@H](O)C(C)(C)O[C@H]3[C@H]2O	1772591307	RURFMUKJYJGXJQ-MRTBQAMLSA-N	330.377	-0.914	30	40	EBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cn3cccnc3n2)c1=O	193570027	ATWYXDDQDJCGSV-UHFFFAOYSA-N	340.343	-0.365	30	40	EBEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)N2CC[C@H](C(N)=O)C2)cc1	53894919	JLMZGNGNLHNGRK-ZDUSSCGKSA-N	335.385	-0.193	30	40	EBEB	
C=CCSc1nc2c(=O)[nH]cnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	16953831	MLWPNLHAPRRVDF-CIPNSKCISA-N	340.361	-0.991	30	40	EBEB	
C=C(C)Cn1c(SC[C@H](O)CO)nc2c1c(=O)[nH]c(=O)n2C	407674	OLVTZKXZXKCQGX-MRVPVSSYSA-N	326.378	-0.555	30	40	EBEB	
N#Cc1c(CCCNC(=O)N[C@H]2CCS(=O)(=O)C2)n[nH]c1N	42871535	QHFANZXCQWMNJM-QMMMGPOBSA-N	326.382	-0.718	30	40	EBEB	
CN(CC(=O)N1CC[C@H](Oc2nccnc2C#N)C1)S(C)(=O)=O	225801007	SIMAMFIRWLTNHE-JTQLQIEISA-N	339.377	-0.781	30	40	EBEB	
C=CCn1nnn([C@@H]2C/C(=N/NC(N)=S)[C@@H]3OC[C@@H]2O3)c1=S	101092266	HQXWDLNXPCMNFS-WECKMTDGSA-N	341.422	-0.129	30	40	EBEB	
C=CCNS(=O)(=O)c1cccc(C(=O)NCC(C)(CO)CO)c1	521394363	NGWMCQDLICPKDT-UHFFFAOYSA-N	342.417	-0.128	30	40	EBEB	
O=S(=O)(N=C1NCN(CCO)CN1)c1cccc2nsnc12	40387412	HAGUNXRXZZTJFE-UHFFFAOYSA-N	342.406	-0.862	30	40	EBEB	
CC(=O)NC1=C(N2C[C@@H]2C)C(=O)C(NC(C)=O)=C(N2C[C@H]2C)C1=O	102835536	TYWXPMHDISHSGC-QMIGDIIOSA-N	332.360	-0.758	30	40	EBEB	
C=CCSc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	16953827	MLWPNLHAPRRVDF-UKHPNBTGSA-N	340.361	-0.991	30	40	EBEB	
C#CCNS(=O)(=O)c1cccc(C(=O)NCC(=O)NCCC)c1	25391596	BESSUWQOQJNCKH-UHFFFAOYSA-N	337.401	-0.146	30	40	EBEB	
N#Cc1cccc(S(=O)(=O)NCCN[C@H]2CCS(=O)(=O)C2)c1	575420582	CGZCIYZARWZZTC-LBPRGKRZSA-N	343.430	-0.387	30	40	EBEB	
CN(C1CN(c2nccnc2C#N)C1)S(=O)(=O)c1cnn(C)c1	1775973326	NEFZLRKROJMOFT-UHFFFAOYSA-N	333.377	-0.409	30	40	EBEB	
CN1CCN(N2CNC(=NS(=O)(=O)c3ccccc3)NC2)CC1	22607918	GSJZPZXOERGTAH-UHFFFAOYSA-N	338.437	-0.697	30	40	EBEB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	4789808	XHRVVAIFYNNIDS-MRTXSQPYSA-N	348.373	-0.846	30	40	EBEB	
Cc1cc(C)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	5536970	WCKWVCKPENJQDR-CKIKVBCHSA-N	326.374	-0.321	30	40	EBEB	
COC(=O)c1cc(C#N)c(=O)n(Cc2nc(N)nc(N(C)C)n2)c1	23107666	ZPDFLVYFOPHPFO-UHFFFAOYSA-N	329.320	-0.612	30	40	EBEB	
C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)Cn1cnc(C#N)n1	14144386	AJPKXODUKHGMLP-VIFPVBQESA-N	346.372	-0.225	30	40	EBEB	
C=CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4983201	ZATIFJKJPWWYAJ-UKHPNBTGSA-N	339.377	-0.702	30	40	EBEB	in-vitro
CCCCCCCCC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	71788571	GCRLIVCNZWDCDE-RRCSTGOVSA-N	335.441	-0.369	30	40	EBEB	
CN1CCc2c(C#N)c(N3CCN(CCO)CC3)n3cnnc3c2C1	13693128	JGSYGUFKPPHIJG-UHFFFAOYSA-N	341.419	-0.297	30	40	EBEB	
C#CCNC(=O)CN1CCCN(C(=O)c2n[nH]c3c2CCC3)CC1	89261793	BZIWGVUEZCLSBU-UHFFFAOYSA-N	329.404	-0.204	30	40	EBEB	
COc1ccc(S(=O)(=O)N=C2NCN(C(C)(C)CO)CN2)cc1	40387108	PKFQDTFDDWMKLC-UHFFFAOYSA-N	342.421	-0.079	30	40	EBEB	
Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	6622385	OKPYVUIQUXDOAL-UHFFFAOYSA-N	339.315	-0.271	30	40	EBEB	
N#Cc1ccc(N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1	52474041	SLTWEXGNPSBXAD-UHFFFAOYSA-N	327.344	-0.249	30	40	EBEB	
CC/N=C(/NCCN1CCN(S(C)(=O)=O)CC1)N1CCCC1	72271889	IBPIFHSAYKEVIY-UHFFFAOYSA-N	331.486	-0.375	30	40	EBEB	
Cn1c(N2CCCC[C@@H]2Cn2cncn2)c(C#N)c(=O)n(C)c1=O	71859615	WOAUUHDRZNFGQS-LLVKDONJSA-N	329.364	-0.394	30	40	EBEB	
C[C@@H]1CN(S(=O)(=O)CCN/C(N)=N/C[C@@H]2CCCO2)C[C@@H](C)O1	58363386	BRSGSVREQXZQDH-UPJWGTAASA-N	348.469	-0.491	30	40	EBEB	
C=CCOC[C@H]1c2nnn(C)c2CCN1C(=O)CS(C)(=O)=O	96068723	HZDXFCMYUSEKNO-NSHDSACASA-N	328.394	-0.512	30	40	EBEB	
N#Cc1cccnc1N1CCN(S(=O)(=O)N2CCOCC2)CC1	29531255	HIOFUYSRPVVDCB-UHFFFAOYSA-N	337.405	-0.348	30	40	EBEB	
CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)Cc1cccc(C#N)c1	26323595	ZZUJGWWQTYAKEC-UHFFFAOYSA-N	341.371	-0.147	30	40	EBEB	
CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1csnn1)CC2	96230119	FPGLYOOGDRZNMZ-UHFFFAOYSA-N	334.405	-0.190	30	40	EBEB	
COCCOC1=C(N2CC2)C(=O)C(OCCOC)=C(N2CC2)C1=O	1758540	ASWYYIAZATTZLB-UHFFFAOYSA-N	338.360	-0.481	30	40	EBEB	in-vitro
C=CCc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	4892651	OKZDKZYSGLVDOR-UTSKFRMZSA-N	337.372	-0.262	30	40	EBEB	
Cn1c([N+](=O)[O-])cnc1/C=N/N1C[C@@H](CN2CCOCC2)OC1=O	17108683	RILWUTQZRXWBOB-UWJMNNEMSA-N	338.324	-0.185	30	40	EBEB	in-man
CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1cnccn1)CC2	96230118	VKVKJGWHWSJTCH-UHFFFAOYSA-N	328.376	-0.251	30	40	EBEB	
CCOC(=O)C(=O)/C(=C/N1C(=O)CC(=O)NC1=S)C(=O)OCC	16958370	PMMMDWHZOQYWLX-SREVYHEPSA-N	342.329	-0.801	30	40	EBEB	
CC(=O)N1CCN([C@H]2CN(CC(=O)N(C)CCC#N)C[C@H]2C)CC1	76055903	PVQPUPMJGORUDA-ZBFHGGJFSA-N	335.452	-0.157	30	40	EBEB	
Cn1c(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c(=O)n(C)c1=O	12861002	PWWPJZFLWOFUCR-UHFFFAOYSA-N	343.343	-0.489	30	40	EBEB	
N#CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCCC(N)=O)c1	588243287	BUGMHGNJYPIZOQ-UHFFFAOYSA-N	346.347	-0.947	30	40	EBEB	
N#Cc1cccnc1N1CCN(C(=O)C[C@H]2NC(=O)NC2=O)CC1	97597448	PTDJWPDMMVQTOC-LLVKDONJSA-N	328.332	-0.800	30	40	EBEB	
CCc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)n1N	408720523	STRWOOMWRQHEIT-WLRTZDKTSA-N	336.268	0.522	30	40	EBEB	
N#Cc1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1	40481192	OBFTYBDRLOCGGA-UHFFFAOYSA-N	334.357	-0.079	30	40	EBEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)C(=O)NCC)c1	25681403	VXITVUFKJOLZDA-NSHDSACASA-N	337.401	-0.148	30	40	EBEB	
C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CC(N)=O)n(C)c1=O	10335552	JRHYMVJXGUOGJA-SECBINFHSA-N	345.363	-0.675	30	40	EBEB	
CC(=O)C[C@H]1[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]1([N+](=O)[O-])CN(CCO)C2	100107936	CMDSEGQYYUNTST-CYZMBNFOSA-N	327.293	-0.941	30	40	EBEB	
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@@H]1N	71784973	UFYHHLLVNLILLV-QSLWVIQJSA-N	347.389	-0.879	30	40	EBEB	
C=CCN1/C(=N/C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	8554609	YHTKHCSTMKGEFT-OGJDZEFESA-N	348.402	-0.629	30	40	EBEB	
CS(=O)(=O)c1ccc(-n2cnc(C#N)n2)c(S(C)(=O)=O)c1	57991199	ASQUPLGBPJZQAM-UHFFFAOYSA-N	326.359	-0.054	30	40	EBEB	
CCOC(=O)NC(=N)N/N=C(C)\C=N\NC(=N)NC(=O)OCC	8618836	SIQBQUONHIOBAN-IOQJJMSRSA-N	328.333	-0.111	30	40	EBEB	
CNC(=O)[C@@H]1CN(C(=O)Cn2cnc(C#N)n2)c2ccccc2O1	14144484	ZPWZCJQMXHSQDW-LBPRGKRZSA-N	326.316	-0.310	30	40	EBEB	
C=CCOC[C@@H]1CN(C(=O)CS(C)(=O)=O)Cc2nnn(C)c21	96045473	XZGHZZZZAHLLST-JTQLQIEISA-N	328.394	-0.512	30	40	EBEB	
N#C[C@H]1CN(C(=O)NCCS(=O)(=O)NCC2CCC2)CCO1	69465861	TTWOIFLSASPGAT-LBPRGKRZSA-N	330.410	-0.360	30	40	EBEB	
O=C(O)c1ccccc1[I+]c1ccccc1	100118313	LUGVQQXOGHCZNN-UHFFFAOYSA-O	325.125	-0.487	30	40	EBEB	
CCS(=O)(=O)NCCCN/C(=N\C)NCCN1CCCCC1	76016588	KEZAZCXAIAKNIA-UHFFFAOYSA-N	333.502	-0.033	30	40	EBEB	
CCOC(=O)CC(=O)/C(=N\Nc1nc[nH]c1C(N)=O)C(=O)OCC	17126603	NMWBHIZWTKGZCQ-RQZCQDPDSA-N	339.308	-0.638	30	40	EBEB	
C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)Cn1cnc(C#N)n1	14144385	AJPKXODUKHGMLP-SECBINFHSA-N	346.372	-0.225	30	40	EBEB	
Cn1c(NC[C@H]2CCCN2c2cccnn2)c(C#N)c(=O)n(C)c1=O	69897764	JYEOHOSKRWINRB-LLVKDONJSA-N	341.375	-0.173	30	40	EBEB	
CN1C(=O)[C@@H]2NC(N/N=C/c3ccc([N+](=O)[O-])o3)=N[C@@H]2N(C)C1=O	12416663	FVUAJRGVIYYPLN-GDVGDNQUSA-N	335.280	-0.711	30	40	EBEB	
CN1C(=O)[C@@H]2NC(N/N=C/c3ccc([N+](=O)[O-])o3)=N[C@H]2N(C)C1=O	20507313	FVUAJRGVIYYPLN-NVCAIZGYSA-N	335.280	-0.711	30	40	EBEB	
N#Cc1ccc(OCC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)cc1	8388925	NHARDHHUHOCVDP-NSHDSACASA-N	337.357	-0.050	30	40	EBEB	
O=C(CCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	100256849	LZZXZDMVRZJZST-UHFFFAOYSA-N	340.288	-0.239	30	40	EBEB	in-vitro
CCC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)CC)=C(N2CC2)C1=O	104327116	IVWHZPVLXUACEG-UHFFFAOYSA-N	332.360	-0.755	30	40	EBEB	
CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCC#N)CC1	4540868	WKPRZTKKBOKMBG-UHFFFAOYSA-N	331.380	-0.901	30	40	EBEB	
COC(=O)c1ccc(Cn2c(=O)c(C#N)cn(CCO)c2=O)cc1F	585132893	DXDJTYZCKSJIAE-UHFFFAOYSA-N	347.302	-0.152	30	40	EBEB	
Cc1c(N=C2C(=O)NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C	3014796	HNOQDPRGNGELIJ-UHFFFAOYSA-N	327.300	-0.077	30	40	EBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2CCO	5248639	DGWPBLAFSAIMFC-CXUHLZMHSA-N	328.332	-0.138	30	40	EBEB	
C=CCN(C)C(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2)[C@@H](O)[C@H]1O	8643300	OOYGBVAIZKJYHR-HDEZJCGLSA-N	348.399	-0.060	30	40	EBEB	biogenic,in-vitro
N#Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)Cn3cnnn3)CC2)c1	274283642	BWCXAQFAKQUUNX-UHFFFAOYSA-N	342.319	-0.198	30	40	EBEB	
Cn1c(NC[C@@H]([C@@H]2CCOC2)N2CCCC2)c(C#N)c(=O)n(C)c1=O	44976826	YMTSVWIVRMPJKG-OCCSQVGLSA-N	347.419	-0.132	30	40	EBEB	
N#Cc1ccccc1OCC(=O)NC(=O)N[C@H]1CCS(=O)(=O)C1	8388934	VHNOYPRWUWROSR-NSHDSACASA-N	337.357	-0.050	30	40	EBEB	
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	256347371	ADFIQZBYNGPCGY-BPPRXZETSA-N	338.356	-0.267	30	40	EBEB	endogenous,in-man
CC1(C)NC(=O)N(CCn2c(=O)c(C#N)cn(C3CC3)c2=O)C1=O	29750759	YANOJIKRGOVQHX-UHFFFAOYSA-N	331.332	-0.453	30	40	EBEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)C(=O)NCC)c1	25681399	VXITVUFKJOLZDA-LLVKDONJSA-N	337.401	-0.148	30	40	EBEB	
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	100061407	ADFIQZBYNGPCGY-SVGDUVRUSA-N	338.356	-0.267	30	40	EBEB	endogenous,in-man
COC(=O)[C@@H]1[C@@H]2N(CCC2(OC)OC)O[C@H]1COS(C)(=O)=O	1584284	ZUCCELSVUMXYKW-GUBZILKMSA-N	339.366	-0.871	30	40	EBEB	
C#CCNC(=O)CNC(=O)NC[C@@H]1CCCN(C)[C@@H]1c1cnn(C)c1	72287172	GBQDPOWOOLADCJ-BBRMVZONSA-N	346.435	-0.148	30	40	EBEB	
C=CCOC[C@@H](O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C	4317935	UIMQRGCKWJAVMV-NSHDSACASA-N	349.391	-0.413	30	40	EBEB	
N#Cc1cccc(S(=O)(=O)N(CCO)[C@@H]2CCS(=O)(=O)C2)c1	575420983	GBJDKTFDUYTWQL-GFCCVEGCSA-N	344.414	-0.272	30	40	EBEB	
CC(C)(C)OC(=O)NC(COS(C)(=O)=O)COS(C)(=O)=O	100080369	OQZLCYFJSRPMBB-UHFFFAOYSA-N	347.411	-0.168	30	40	EBEB	
CN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc(C#N)c1	575421099	GMFRMBGKKACFAY-NEPJUHHUSA-N	330.387	-0.663	30	40	EBEB	
CCOC(=O)C/C(C)=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C	255188989	MZCYNPBFGYKVBA-LZYBPNLTSA-N	336.352	-0.288	30	40	EBEB	
CNS(=O)(=O)CC(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1	83089311	MINBCDPYDBTPCI-AWEZNQCLSA-N	336.417	-0.228	30	40	EBEB	
C=CCN(CC(=O)O)S(=O)(=O)c1cc(C(=O)N(C)C)n(C)c1	547906824	REHBURMHGDDMNY-UHFFFAOYSA-N	329.378	-0.012	30	40	EBEB	
O=C1C=CN([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2O)C(=O)C1	5665309	PMDWLIBNRYRITE-DRPJVOAASA-N	347.323	-0.395	30	40	EBEB	
CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)ON1C(=O)CCC1=O	104218093	WWXJEZQDOXUDOV-MRVPVSSYSA-N	343.336	-0.248	30	40	EBEB	
Cn1c(N2CCN(c3cnccn3)CC2)c(C#N)c(=O)n(C)c1=O	11010806	BGXSLTFCOMOOAC-UHFFFAOYSA-N	327.348	-0.928	30	40	EBEB	
CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccc(S(N)(=O)=O)cc1	17916935	UQYFZGYPFJOICC-DHDCSXOGSA-N	340.390	-0.436	30	40	EBEB	
COc1ccc(S(=O)(=O)/N=C(/N)NCCC[C@H](N)C(=O)O)cc1	2560663	DCTOTIRHYVFLFF-NSHDSACASA-N	344.393	-0.520	30	40	EBEB	
C=CCc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	4892646	OKZDKZYSGLVDOR-BIVLZKPYSA-N	337.372	-0.262	30	40	EBEB	
CC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)ON1C(=O)CCC1=O	1731779	OVQPXDHWGIUBIA-SSDOTTSWSA-N	329.309	-0.638	30	40	EBEB	
Cn1c(N2CCC(C(=O)N3CCCC3)CC2)c(C#N)c(=O)n(C)c1=O	54370144	VDWREZJADFOHHG-UHFFFAOYSA-N	345.403	-0.206	30	40	EBEB	
CCN1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101314903	TYVGOFAKFXADCJ-FNAQZLKLSA-N	336.391	-0.796	30	40	EBEB	
N#Cc1ccccc1OCc1ccc(C(=O)NC(C(N)=O)C(N)=O)o1	51348806	NUOTXIALIYSVRC-UHFFFAOYSA-N	342.311	-0.201	30	40	EBEB	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)ON1C(=O)CCC1=O	256009319	WONRGZBZQQESHS-MRVPVSSYSA-N	343.336	-0.377	30	40	EBEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccc(OCC(N)=O)cc1	9112308	WJCFHBKPSRSLAH-UHFFFAOYSA-N	335.316	-0.281	30	40	EBEB	
NC(=S)N/N=C(\C=N\NC(N)=S)c1cccc([N+](=O)[O-])c1	18181640	AJZJBEGITRHGSU-MXENDMJBSA-N	325.379	-0.049	30	40	EBEB	
CO[C@@H]1OC[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O	104148568	RGODWOIYKWQUSA-WCTZXXKLSA-N	345.355	-0.642	30	40	EBEB	
C=CCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C	20290524	BOZUMDALJYHSCM-UHFFFAOYSA-N	332.408	-0.633	30	40	EBEB	
CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C#N)cc3)C2)C1=O	225385219	IAMLCJYIOYIXDQ-CABCVRRESA-N	340.383	-0.454	30	40	EBEB	biogenic,in-vitro
Cc1no[n+]([O-])c1COc1cccc(/C=N/Nc2nncn2N)c1	12561121	VIWWALJGIWUWAQ-GIDUJCDVSA-N	330.308	-0.053	30	40	EBEB	
C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CC(=O)OC)n(C)c1=O	8704313	YWFWCDAIJPKKDQ-UHFFFAOYSA-N	346.347	-0.548	30	40	EBEB	
COc1ccnc(N2CCN(CCC(=O)N(CC#N)CC#N)CC2)n1	69533700	JLFDTUBNKJQQHZ-UHFFFAOYSA-N	343.391	-0.127	30	40	EBEB	
Cn1c(N[C@@H](CO)[C@H](O)C2CCCCC2)c(C#N)c(=O)n(C)c1=O	585132595	CMULLTRTJXNNAO-QWHCGFSZSA-N	336.392	-0.330	30	40	EBEB	
C[C@H]1CN(C(=O)CCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H](C)O1	52445334	WUPXVDAEAPLXDH-QWRGUYRKSA-N	349.391	-0.607	30	40	EBEB	
C#CCNC(=O)C1CCN(Cc2nc3c(cnn3C)c(=O)[nH]2)CC1	65415506	UXVIYRRNRNFHFM-UHFFFAOYSA-N	328.376	-0.382	30	40	EBEB	
C#CCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)CC1	90445312	JNILCGUDEGVVNB-UHFFFAOYSA-N	348.384	-0.844	30	40	EBEB	
CC1(C)O[C@@H]2[C@@H](C(=O)NO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1	5008967	HHUNLHXAOMTCFR-BSFVXNEUSA-N	336.308	-0.669	30	40	EBEB	
Cn1c(NCCc2n[nH]c(-c3ccco3)n2)c(C#N)c(=O)n(C)c1=O	72287532	HDNCDYJPYOUMBT-UHFFFAOYSA-N	341.331	-0.012	30	40	EBEB	
CN(CCC#N)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O	5874263	HZXFSGNRSUVXEQ-UHFFFAOYSA-N	336.348	-0.234	30	40	EBEB	
C=CCc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O	101169455	OKZDKZYSGLVDOR-DRRXZNNHSA-N	337.372	-0.262	30	40	EBEB	
CNS(=O)(=O)[C@@H]1CCN(C[C@H](O)COc2ccccc2C#N)C1	528420391	JNCMLAFGXYZXJV-UONOGXRCSA-N	339.417	-0.079	30	40	EBEB	
CC(=O)NC1=C(N2C[C@@H]2C)C(=O)C(NC(C)=O)=C(N2C[C@@H]2C)C1=O	102835539	TYWXPMHDISHSGC-PEADOEQOSA-N	332.360	-0.758	30	40	EBEB	
Cc1cc(O)nc(N/N=C/N/N=C/NNc2nc(C)cc(O)n2)n1	8637686	ZEOVVWMYOUINBV-UHFFFAOYSA-N	332.328	-0.201	30	40	EBEB	
C[C@H]1CN([C@@H](C)CNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1	25501481	SWPDXCMLVJLPBJ-SDDRHHMPSA-N	335.408	-0.135	30	40	EBEB	
C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCNC2=O)C1=O	58290059	SNDBEPICYZEILH-MRXNPFEDSA-N	341.327	-0.123	30	40	EBEB	
C=CCN1/C(=N/C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	32504413	YHTKHCSTMKGEFT-YPQGFXCPSA-N	348.402	-0.629	30	40	EBEB	
C[C@H]1CN([C@H](C)CNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1	25501490	SWPDXCMLVJLPBJ-UTUOFQBUSA-N	335.408	-0.135	30	40	EBEB	
Cn1c(NC[C@@H]([C@H]2CCOC2)N2CCCC2)c(C#N)c(=O)n(C)c1=O	44976832	YMTSVWIVRMPJKG-JSGCOSHPSA-N	347.419	-0.132	30	40	EBEB	
CNC(=O)[C@@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C	575404676	CZZIYMSBFDUFEK-AWEZNQCLSA-N	328.372	-0.171	30	40	EBEB	
Cn1c(NCCc2nnc3ccccn23)c(C#N)c(=O)n(C)c1=O	12781932	CIVKZVBLQVNHKQ-UHFFFAOYSA-N	325.332	-0.347	30	40	EBEB	
C=CC/N=C(\NCCCN1CCOCC1)NCCS(=O)(=O)CC	75583223	PNYQDQNRDUOKFB-UHFFFAOYSA-N	346.497	-0.135	30	40	EBEB	
CN(C)C(=O)CN1C(=O)CO[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21	1614928545	GIIBFPINQGYGQC-CHWSQXEVSA-N	348.403	-0.403	30	40	EBEB	
C=CCn1cc(CNS(=O)(=O)N2CCC[C@@H](C(=O)O)C2)nn1	567794186	POTUFRYWOYXWDN-SNVBAGLBSA-N	329.382	-0.405	30	40	EBEB	
Cc1cc(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1C	5540394	DFPFNKQBBAZTQH-CLPYTZEMSA-N	326.374	-0.321	30	40	EBEB	
N#Cc1ncn(CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)n1	12863235	ADLXKTWSXNSJCT-UHFFFAOYSA-N	332.345	-0.614	30	40	EBEB	
C=CCOC[C@H]1CN(C(=O)CS(C)(=O)=O)Cc2nnn(C)c21	96045472	XZGHZZZZAHLLST-SNVBAGLBSA-N	328.394	-0.512	30	40	EBEB	
Cn1c(=O)c2c(nc(N/N=C\c3ccncc3)n2CCO)n(C)c1=O	32109269	YZUQOJJMBWZHGR-MFOYZWKCSA-N	343.347	-0.733	30	40	EBEB	
C=CCn1c(N2CCN(C(C)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C	72260141	PIJCLECQYOXIJW-UHFFFAOYSA-N	332.364	-0.722	30	40	EBEB	
CC(=O)OC[C@H]1O[C@@H](n2c(C#N)cc(=O)[nH]c2=O)C[C@H]1OC(C)=O	5664107	ZBTRHDRHWZYQKV-NQBHXWOUSA-N	337.288	-0.809	30	40	EBEB	
CN(C)c1nc(N)nc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)n1	42156807	IDHPJQXJUQJROY-UHFFFAOYSA-N	328.336	-0.902	30	40	EBEB	
CN(C)C(=O)CN1CCN(c2ncnc3c2cnn3CCC#N)CC1	97200162	LBAIVOFIGFLTDO-UHFFFAOYSA-N	342.407	-0.050	30	40	EBEB	
C=CCc1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	195528674	OKZDKZYSGLVDOR-ZOFXXKQRSA-N	337.372	-0.262	30	40	EBEB	
CNC(=O)[C@H]1CN(C(=O)Cn2cnc(C#N)n2)c2ccccc2O1	14144485	ZPWZCJQMXHSQDW-GFCCVEGCSA-N	326.316	-0.310	30	40	EBEB	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2nnnn2CCCC)C1=O	71910447	MFAYEQJNDGOKHL-UHFFFAOYSA-N	349.351	-0.934	30	40	EBEB	
C=CCc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	36390186	OKZDKZYSGLVDOR-JSRQGNBESA-N	337.372	-0.262	30	40	EBEB	
C#CCNC(=O)CNC(=O)C(=O)Nc1cc(OC)c(OC)cc1F	71886089	RBZGLUWAMOJGKA-UHFFFAOYSA-N	337.307	-0.353	30	40	EBEB	
O=C(Cn1cnnn1)Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1	35335128	UJJHGPGGGPLQPU-UHFFFAOYSA-N	349.376	-0.218	30	40	EBEB	
N#Cc1cccnc1N1CCN(C(=O)C[C@@H]2NC(=O)NC2=O)CC1	97597450	PTDJWPDMMVQTOC-NSHDSACASA-N	328.332	-0.800	30	40	EBEB	
C=CCN1C(=O)NC(=O)/C(=C(/CC)NCCN2CCNCC2)C1=O	530941	VFVOQDVAJQMSRL-OUKQBFOZSA-N	335.408	-0.590	30	40	EBEB	
CN(C)S(=O)(=O)/N=C(\O)c1nc(S(C)(=O)=O)n2ccccc12	58278112	RHEXGYASZUFRHG-UHFFFAOYSA-N	346.390	-0.151	30	40	EBEB	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccnc2C(N)=O)C1=O	65552460	JYZQXRJYFSTUAA-UHFFFAOYSA-N	331.288	-0.904	30	40	EBEB	
C[C@H](O)Cn1c(N/N=C/c2ccncc2)nc2c1c(=O)[nH]c(=O)n2C	4320174	KORGXCNNQHEMSZ-AYNSVGMASA-N	343.347	-0.355	30	40	EBEB	
C=CCNC(=O)NC(=O)CN1CCC[C@@H](C(=O)N2CCOCC2)C1	39539767	WGAHXCGFBSVTNF-CYBMUJFWSA-N	338.408	-0.431	30	40	EBEB	
N#Cc1c(CCCNC(=O)NC[C@@H]2CCS(=O)(=O)C2)n[nH]c1N	65443531	LSPKXMLARZYKQZ-VIFPVBQESA-N	340.409	-0.470	30	40	EBEB	
CN1CCN(S(=O)(=O)c2ccc(-n3cnc(C#N)n3)nc2)CC1	14272198	HUPCBELKWJAVRG-UHFFFAOYSA-N	333.377	-0.530	30	40	EBEB	
C=CCOC[C@@H](O)Cn1c(NCCC)nc2c1c(=O)[nH]c(=O)n2C	4911604	GMPSNIOUCZLGRD-JTQLQIEISA-N	337.380	-0.191	30	40	EBEB	
N#Cc1cccnc1N1CCCN(CC(=O)N2CCNC(=O)C2)CC1	71824878	MEXWQTUODYPPHI-UHFFFAOYSA-N	342.403	-0.576	30	40	EBEB	
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	256347392	ADFIQZBYNGPCGY-IRKDTMDGSA-N	338.356	-0.267	30	40	EBEB	endogenous,in-man
COC(=O)c1cc(NN=C2C(=O)NC(=O)NC2=O)cc(C(=O)OC)c1	1771869	QMPXEDNQJMFGAL-UHFFFAOYSA-N	348.271	-0.606	30	40	EBEB	
CC(C)(C)C(=O)ON1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O	4038785	PRAOKMFFBTXZKB-IUCAKERBSA-N	330.337	-0.001	30	40	EBEB	biogenic
CCn1cc(C#N)c(=O)n(CCCN2C(=O)NC(C)(C)C2=O)c1=O	71793102	PIAAQKGADSRLIK-UHFFFAOYSA-N	333.348	-0.378	30	40	EBEB	
N#Cc1ccnc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1	43590054	LFJVFQPILKRFAO-UHFFFAOYSA-N	337.405	-0.348	30	40	EBEB	
Cc1ccn(CCNc2c(N3CCN(CCC#N)CC3)c(=O)c2=O)n1	101693236	QRYTUORFEUSQSV-UHFFFAOYSA-N	342.403	-0.065	30	40	EBEB	
Cn1c(NCc2ccc(S(N)(=O)=O)cc2)c(C#N)c(=O)n(C)c1=O	14206390	KAWVKXXNTDQYHU-UHFFFAOYSA-N	349.372	-0.785	30	40	EBEB	
Cc1cc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)n(C)n1	29750614	PHSNFQRGAQJMRL-UHFFFAOYSA-N	328.332	-0.103	30	40	EBEB	
C#CCNC(=O)CN(CC(=O)NCC#C)Cc1ccccc1OC	32831212	VSBAYXSPMUVTDZ-UHFFFAOYSA-N	327.384	-0.004	30	40	EBEB	
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)C(CC)CC)[C@@H](O)[C@H]1O	8643510	DVPVDJQFSIJYLS-MYZSUADSSA-N	326.393	-0.833	30	40	EBEB	biogenic,in-vitro
N#Cc1nccnc1O[C@H]1CCCN(C(=O)Cn2ncccc2=O)C1	225485460	AJZYJZLYVADMBS-LBPRGKRZSA-N	340.343	-0.025	30	40	EBEB	
C[C@@H](O)Cn1c(N/N=C/c2ccncc2)nc2c1c(=O)[nH]c(=O)n2C	4320175	KORGXCNNQHEMSZ-KFPHLYOZSA-N	343.347	-0.355	30	40	EBEB	
Cc1ccnn1CCNc1c(N2CCN(CCC#N)CC2)c(=O)c1=O	101690777	VDCVVVHERKCKBO-UHFFFAOYSA-N	342.403	-0.065	30	40	EBEB	
C=CCSc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	1722619	ZATIFJKJPWWYAJ-YWZCALJYSA-N	339.377	-0.702	30	40	EBEB	in-vitro
CCOC(=O)N1CCN(S(=O)(=O)N2CCN(CC#N)CC2)CC1	69351779	APMPQHZQSVIBLD-UHFFFAOYSA-N	345.425	-0.854	30	40	EBEB	
CCOc1ncnc2c1CN(c1c(C#N)c(=O)n(C)c(=O)n1C)CC2	97201818	ILLMRXPNMZTUTR-UHFFFAOYSA-N	342.359	-0.293	30	40	EBEB	
N#Cc1ccnc(N2CCN(CC(=O)N3CCNC(=O)C3)CC2)c1	29446642	GWDQMFSZSKPIKZ-UHFFFAOYSA-N	328.376	-0.966	30	40	EBEB	
Cn1c(NC[C@@H](O)COc2ccccc2)c(C#N)c(=O)n(C)c1=O	42105711	CTTNUAJLACZNNZ-LLVKDONJSA-N	330.344	-0.193	30	40	EBEB	
Cn1cnc(S(=O)(=O)N2CC[C@H](Oc3nccnc3C#N)C2)c1	225805318	FNSAOLZEZOPABI-JTQLQIEISA-N	334.361	-0.076	30	40	EBEB	
CCC(CC)[C@@H](NC(C)=O)[C@@H]1[C@@H](N=C(N)N)C[C@@H](C(=O)O)[C@@H]1O	34809512	XRQDFNLINLXZLB-SJHCENCUSA-N	328.413	-0.349	30	40	EBEB	in-vitro
NC(=O)c1ccccc1OCC#CCNC(=O)CN1C(=O)CCC1=O	90610545	HFSWFWOFUDMOHL-UHFFFAOYSA-N	343.339	-0.567	30	40	EBEB	
COCCN(CCC#N)S(=O)(=O)N1CC(=O)N[C@@H]2CCCC[C@H]21	252494271	NQKHSTHORCKQMP-CHWSQXEVSA-N	344.437	-0.164	30	40	EBEB	
C=CCN1C(=O)CO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]21	96081590	JNCACFVRCBZHCF-GHMZBOCLSA-N	326.378	-0.794	30	40	EBEB	
CN(CCCc1n[nH]c(N)c1C#N)c1c(C#N)c(=O)n(C)c(=O)n1C	14268579	UUVMLAHENLNZTJ-UHFFFAOYSA-N	342.363	-0.798	30	40	EBEB	
O=S(=O)(c1cccc(/C(O)=N/c2nnn[nH]2)c1)N1CCOCC1	82087509	CLTPTCZOAURQPC-UHFFFAOYSA-N	338.349	-0.143	30	40	EBEB	
NC(=S)N/N=C/C(=N/NC(N)=S)c1cccc([N+](=O)[O-])c1	17063942	AJZJBEGITRHGSU-DZEVCYDUSA-N	325.379	-0.049	30	40	EBEB	
CO[C@H]1OC[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	104148571	RGODWOIYKWQUSA-NGJRWZKOSA-N	345.355	-0.642	30	40	EBEB	
C=CCN1C(=O)NC(=O)/C(=C(/CC)NCCN2CCOCC2)C1=O	19358813	FYVLTRNZFDOQQQ-OUKQBFOZSA-N	336.392	-0.163	30	40	EBEB	
CN1C(=O)[C@H]2NC(N/N=C/c3ccc([N+](=O)[O-])o3)=N[C@H]2N(C)C1=O	20507310	FVUAJRGVIYYPLN-YDEFJCNZSA-N	335.280	-0.711	30	40	EBEB	
Cn1c([N+](=O)[O-])cnc1/C=N\N1C[C@@H](CN2CCOCC2)OC1=O	31291669	RILWUTQZRXWBOB-WRCICQQISA-N	338.324	-0.185	30	40	EBEB	in-man
Cc1ccc(S(=O)(=O)N=C2C=C(NC=O)C(=O)C(NC=O)=C2)cc1	111918212	XMRXSAVLWFBPPE-UHFFFAOYSA-N	347.352	-0.033	30	40	EBEB	
N#Cc1cccc(S(=O)(=O)NCCN[C@@H]2CCS(=O)(=O)C2)c1	575420580	CGZCIYZARWZZTC-GFCCVEGCSA-N	343.430	-0.387	30	40	EBEB	
C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CC(N)=O)n(C)c1=O	10335557	JRHYMVJXGUOGJA-VIFPVBQESA-N	345.363	-0.675	30	40	EBEB	
Cn1c(CN2CCN(c3cc(C#N)ccn3)CC2)cc(=O)n(C)c1=O	44907354	AAMZKTKXBUXWAV-UHFFFAOYSA-N	340.387	-0.327	30	40	EBEB	
C#CCNC(=O)COC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21	7772034	KFOYZJMTQXZPGQ-JTQLQIEISA-N	349.368	-0.594	30	40	EBEB	
N/C(=N\O)c1cc[n+](CCCC[n+]2ccc(/C(N)=N/O)cc2)cc1	5567224	KPNRQUUIJWHQBI-UHFFFAOYSA-P	330.392	-0.069	30	40	EBEB	
CN1CCN(C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)C1=O	71859563	WHODFAYVKQDJRQ-UHFFFAOYSA-N	346.391	-0.708	30	40	EBEB	
CN(Cc1ccc(C(N)=O)cc1)c1c(C#N)c(=O)n(C)c(=O)n1C	29527912	BGWMOIZVUIMDRC-UHFFFAOYSA-N	327.344	-0.309	30	40	EBEB	
NC(=S)N/N=C\C(=N\NC(N)=S)c1cccc([N+](=O)[O-])c1	104192957	AJZJBEGITRHGSU-XUHALDTPSA-N	325.379	-0.049	30	40	EBEB	
C=CCNC(=O)NC(=O)CN1C(=O)c2ccccc2CS1(=O)=O	58295145	VRMDMXIZHSJHTF-UHFFFAOYSA-N	337.357	-0.016	30	40	EBEB	
Cn1c(NC[C@H]([C@@H]2CCOC2)N2CCCC2)c(C#N)c(=O)n(C)c1=O	44976829	YMTSVWIVRMPJKG-TZMCWYRMSA-N	347.419	-0.132	30	40	EBEB	
CCOC(=O)CO/N=C(/C(=O)NCc1ccncn1)c1cc[nH]n1	585087424	DIZZEQXRXNLFAX-DEDYPNTBSA-N	332.320	-0.200	30	40	EBEB	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H]([C@@H](O)C[C@H]1O)[C@H](C)[C@H]2O	4039141	KSQXSCSJWIFMAH-YJFRRUKUSA-N	340.372	-0.226	30	40	EBEB	biogenic
N#Cc1c(SCC(=O)NCC(=O)O)sc2c(=O)[nH]c(O)nc12	13990426	OADLQANGSZKGBW-UHFFFAOYSA-N	340.342	-0.145	30	40	EBEB	
COC(=O)[C@H]1[C@@H]2N(CCC2(OC)OC)O[C@H]1COS(C)(=O)=O	5519036	ZUCCELSVUMXYKW-AEJSXWLSSA-N	339.366	-0.871	30	40	EBEB	
COCCN(CCC#N)S(=O)(=O)N1CC(=O)N[C@H]2CCCC[C@H]21	252494273	NQKHSTHORCKQMP-QWHCGFSZSA-N	344.437	-0.164	30	40	EBEB	
C[C@@H]1CN(C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)CCO1	71821705	YZGFJHHPPYZDRR-GFCCVEGCSA-N	347.419	-0.355	30	40	EBEB	
Cn1c(=O)c2c(ncn2CCC/N=C\N2CCOCC2)n(C)c1=O	100105553	JSWNYVZUIYWLOF-YBEGLDIGSA-N	334.380	-0.816	30	40	EBEB	
CN1CCCN(CCC(N)=O)CCN(C)CCCN(CC#N)CC1	68604297	DEDYAHZJTGKMAR-UHFFFAOYSA-N	338.500	-0.353	30	40	EBEB	
Cn1c(=O)c2ncn(CC(=O)Nc3ccc(C#N)cc3)c2n(C)c1=O	609387	YCOSOTKOKLEQBH-UHFFFAOYSA-N	338.327	-0.056	30	40	EBEB	
C=CCN1C(=O)[C@@]2(N=C(N)NC(N3CCOCC3)=N2)c2ccccc21	19330852	RATBWUYQHLVBEE-QGZVFWFLSA-N	340.387	-0.022	30	40	EBEB	
C#CCNC(=O)CNC(=O)NC[C@H]1CCCN(C)[C@@H]1c1cnn(C)c1	72287174	GBQDPOWOOLADCJ-CJNGLKHVSA-N	346.435	-0.148	30	40	EBEB	
N#Cc1ccnc(N2CCN(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1	42869286	OYSDNGOYOKETGI-ZDUSSCGKSA-N	349.416	-0.028	30	40	EBEB	
CO[C@@]12C(COC(=N)O)=C3C(=O)C(N)=C(C)C([O])=C3N1C[C@@H]1N[C@@H]12	1560410897	WCHACBJTULCBIQ-QWPQFENESA-N	333.324	-0.738	30	40	EBEB	
C=C(C(=O)OC)[C@@H]1[C@H](O)C[C@]2(C)C(=O)CC[C@](O)(CO)[C@H]2[C@@H]1O	253389892	IBNYGHYDOSWFHJ-UYMCQWGUSA-N	328.361	-0.834	30	40	EBEB	biogenic,in-vitro
N#Cc1ccnc(N2CCN(C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1	42869283	OYSDNGOYOKETGI-CYBMUJFWSA-N	349.416	-0.028	30	40	EBEB	
C=CCN1/C(=N/C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	32504411	YHTKHCSTMKGEFT-AYKQCWLMSA-N	348.402	-0.629	30	40	EBEB	
COC(=O)[C@]1(OC(C)=O)C(=O)NC2=C1C(=O)c1ccccc1C2=O	5663619	QRGWUAPJLDTGIA-MRXNPFEDSA-N	329.264	-0.076	30	40	EBEB	
Cc1cc(C)n(CCN2C(=O)N[C@@H](CC(=O)O)C2=O)c(=O)c1C#N	11692342	PYGZPJXOVOBWAT-NSHDSACASA-N	332.316	-0.268	30	40	EBEB	
CN1CCN(CC#N)C(=O)C12CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2	1565546177	WMDGBJWAQPJUBR-WDNDVIMCSA-N	332.404	-0.462	30	40	EBEB	
O=C1C=CN([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2O)C(=O)C1	5665308	PMDWLIBNRYRITE-DMRZNYOFSA-N	347.323	-0.395	30	40	EBEB	
COCCOCCOCCOCCOCCOS(C)(=O)=O	114749134	GIZXGFFADYUCPD-UHFFFAOYSA-N	330.399	-0.325	30	40	EBEB	
Cn1c(N2CCC(CN3CCOCC3)CC2)c(C#N)c(=O)n(C)c1=O	52326017	MULWCHGIQUIYGZ-UHFFFAOYSA-N	347.419	-0.496	30	40	EBEB	
Nc1nonc1/C(=N/OCC(=O)N1CCOCC1)N1CCCCC1	100481297	NTPLZWQKYXLIKK-JXAWBTAJSA-N	338.368	-0.325	30	40	EBEB	
CC(C)(O)[C@@H]1C[C@]23O[C@@H]2[C@H](O)[C@]2(O)C[C@H](O)C(C)(C)O[C@H]2[C@@H]3O1	1772591770	OPXWOGPFTZPTBI-IQRBDJPTSA-N	330.377	-0.914	30	40	EBEB	
CC[C@](C)(CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCOCC1	29620321	OTKJETOKVOKKQV-MRXNPFEDSA-N	335.408	-0.132	30	40	EBEB	
C=CCNC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1	8849035	WNDPONKBOPMXKX-UHFFFAOYSA-N	345.334	-0.002	30	40	EBEB	
CNS(=O)(=O)CC(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1	83089308	MINBCDPYDBTPCI-CQSZACIVSA-N	336.417	-0.228	30	40	EBEB	
CN(CC(=O)NCC1(C(N)=O)CCOCC1)c1ccc(C#N)cn1	65532614	QWNDBHSNHYPXJQ-UHFFFAOYSA-N	331.376	-0.212	30	40	EBEB	
COCCN(CCC#N)S(=O)(=O)N1CCN(C)C(=O)C1(C)C	252498513	RDTNJYFEPDAGQE-UHFFFAOYSA-N	332.426	-0.354	30	40	EBEB	
N#Cc1ccc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)cc1	32800755	YGFKXLBBXXHSFU-UHFFFAOYSA-N	325.332	-0.471	30	40	EBEB	
CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	5363458	XHRVVAIFYNNIDS-QNSTZXKLSA-N	348.373	-0.846	30	40	EBEB	
CCc1nc2n(n1)C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2	71859556	FIOOUWPAVTZLME-SECBINFHSA-N	329.364	-0.464	30	40	EBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(O)cc1)n2CCO	5248572	AONAQGBNKYFZDH-LZYBPNLTSA-N	344.331	-0.433	30	40	EBEB	
CCOCCN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H]1CC	69697953	GICGQXSZVHLKDU-ZDUSSCGKSA-N	349.435	-0.107	30	40	EBEB	
CC(C)(O)[C@@H]1C[C@]2(O)[C@H](O)[C@@H]3OC(C)(C)[C@H](O)C[C@]34O[C@H]4[C@H]2O1	1772591305	RURFMUKJYJGXJQ-BRYHWYBESA-N	330.377	-0.914	30	40	EBEB	
[N-]=[N+]=NCCOCCOCCOCC(=O)ON1C(=O)CCC1=O	575448100	XNHIEMNCUYXCFI-UHFFFAOYSA-N	330.297	-0.046	30	40	EBEB	
CC1(C)OB(c2cnn(C3CN(S(C)(=O)=O)C3)c2)OC1(C)C	2362801541	PNJKCYXAAORAEZ-UHFFFAOYSA-N	327.215	-0.001	30	40	EBEB	
CN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc(C#N)c1	575421106	GMFRMBGKKACFAY-VXGBXAGGSA-N	330.387	-0.663	30	40	EBEB	
CC(=O)OCCn1c([N+](=O)[O-])cnc1/C=[N+](/[O-])CCOC(C)=O	1731599	IUAPLWZASBPWSM-RIYZIHGNSA-N	328.281	-0.153	30	40	EBEB	
C#CCNC(=O)CNC(=O)NC[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1	72287173	GBQDPOWOOLADCJ-XJKSGUPXSA-N	346.435	-0.148	30	40	EBEB	
Cn1c(N[C@@H](CO)[C@@H](O)C2CCCCC2)c(C#N)c(=O)n(C)c1=O	585132596	CMULLTRTJXNNAO-STQMWFEESA-N	336.392	-0.330	30	40	EBEB	
Cn1c(NC[C@@H]2CCCN2c2cccnn2)c(C#N)c(=O)n(C)c1=O	69897763	JYEOHOSKRWINRB-NSHDSACASA-N	341.375	-0.173	30	40	EBEB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)ON1C(=O)CCC1=O	2560849	WONRGZBZQQESHS-QMMMGPOBSA-N	343.336	-0.377	30	40	EBEB	in-vitro
N#Cc1ccccc1NC(=O)COC(=O)c1[nH]c(=O)[nH]c(=O)c1N	3339657	SHBVDGYSFKTRKK-UHFFFAOYSA-N	329.272	-0.687	30	40	EBEB	
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccc(C)cc2)[C@@H](O)[C@H]1O	8643597	TWLSTVVGQXPNQX-HDEZJCGLSA-N	346.383	-0.646	30	40	EBEB	biogenic,in-vitro
CN1CCN(CC#N)C(=O)C12CCN(C(=O)CC1(O)CCC1)CC2	2056214953	KVUZNLIWMBUFCK-UHFFFAOYSA-N	334.420	-0.050	30	40	EBEB	
C=CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccccn2)C1=O	69512050	BRCMGKOATUHORP-OAHLLOKOSA-N	331.332	-0.140	30	40	EBEB	
CCN1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101314906	TYVGOFAKFXADCJ-GDKMXWTHSA-N	336.391	-0.796	30	40	EBEB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(C#N)c2)n(C)c1=O	6315449	GZHPINYJEGMPEJ-UHFFFAOYSA-N	338.327	-0.056	30	40	EBEB	
CC(=O)C[C@@H]1[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]1([N+](=O)[O-])CN(CCO)C2	100107932	CMDSEGQYYUNTST-RAIGVLPGSA-N	327.293	-0.941	30	40	EBEB	
CC(C)(O)[C@@H]1C[C@]23O[C@@H]2[C@H](O)[C@]2(O)C[C@H](O)C(C)(C)O[C@H]2[C@H]3O1	1772591771	OPXWOGPFTZPTBI-KAYQQNSZSA-N	330.377	-0.914	30	40	EBEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)C(=O)NCC)cc1	11412839	GIQNCBQKTQXIBQ-NSHDSACASA-N	337.401	-0.148	30	40	EBEB	
O=C1[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C(=O)N1CN1C(=O)[C@@H]2C[C@H]3O[C@@H]3C[C@H]2C1=O	104194413	HCTKFIVBWHHQBK-XWZRVEEPSA-N	346.339	-0.731	30	40	EBEB	
CCOC(=O)C1=C(Cn2nc(C)c(C)c(C#N)c2=O)NC(=O)NC1	31756603	GRYMZJCDZZDHSW-UHFFFAOYSA-N	331.332	-0.138	30	40	EBEB	
COCCN/C(=N\[C@H]1C[C@H]2CC[C@H]1C2)NCCNS(C)(=O)=O	107507414	UWZQQHJYYVNWFC-AVGNSLFASA-N	332.470	-0.094	30	40	EBEB	
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](N=C(N)N)C[C@H](C(=O)O)[C@@H]1O	6655356	XRQDFNLINLXZLB-PPCPHDFISA-N	328.413	-0.349	30	40	EBEB	biogenic,world
Cc1csc(C2=C(N)N([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2=O)n1	13733232	AUSYBWLPBIVMTI-APPZFPTMSA-N	329.403	-0.879	30	40	EBEB	
CC(=O)N1CCN([C@H]2CN(CC(=O)N(C)CCC#N)C[C@@H]2C)CC1	76055907	PVQPUPMJGORUDA-HOCLYGCPSA-N	335.452	-0.157	30	40	EBEB	
N#Cc1ccc(NCC(=O)NC2CCN(S(N)(=O)=O)CC2)cc1	585128405	ANNFWQJMKYUEGH-UHFFFAOYSA-N	337.405	-0.246	30	40	EBEB	
C#CCNC(=O)COC(=O)c1ccc(CCNS(C)(=O)=O)cc1	21762231	PIYMWLNDCZZRDZ-UHFFFAOYSA-N	338.385	-0.316	30	40	EBEB	
Cn1nc2n(c1=O)CCN(C[C@@H](O)COc1ccc(C#N)cc1)C2	90662779	UEVXKSPJVJFATI-CYBMUJFWSA-N	329.360	-0.291	30	40	EBEB	
CNC(=O)CN1CCN(c2ncnc3c2cnn3CCC#N)CC1	65534371	LOGIGGQWHKNZNP-UHFFFAOYSA-N	328.380	-0.392	30	40	EBEB	
COCCN(CCC#N)S(=O)(=O)N1CC(=O)N[C@@H]2CCCC[C@@H]21	252494272	NQKHSTHORCKQMP-OLZOCXBDSA-N	344.437	-0.164	30	40	EBEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3)n2CCO)n(C)c1=O	4807680	ZARSFIPPXFZLCN-LICLKQGHSA-N	342.359	-0.128	30	40	EBEB	
Cc1cc(CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)no1	54368721	ADYMZURKDVJUJU-UHFFFAOYSA-N	344.375	-0.426	30	40	EBEB	
C=CCn1cnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	6589838	WMUCBWRSGTZTOH-UHFFFAOYSA-N	336.377	-0.581	30	40	EBEB	
CC(=O)N1CCC[C@H]1[C@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C	69967512	ATBOVWYYZUSEAK-UONOGXRCSA-N	345.403	-0.065	30	40	EBEB	
COC(=O)c1oc(Cn2c(=O)c(C#N)cn(CCO)c2=O)cc1C	585122877	FLUZKCBMBAOLBQ-UHFFFAOYSA-N	333.300	-0.390	30	40	EBEB	
CC1(C)O[C@H]2[C@@H](C(=O)NO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1	5008966	HHUNLHXAOMTCFR-OUDXYJABSA-N	336.308	-0.669	30	40	EBEB	
NC(=S)N/N=C1/C[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]2CO[C@H]1O2	111068384	DXLJRZRVZNBSJQ-NBQCOVBSSA-N	346.368	-0.014	30	40	EBEB	
C=C(C(=O)OC)[C@H]1[C@H](O)[C@@H]2[C@](C)(C[C@H]1O)C(=O)CC[C@]2(O)CO	253389893	IBNYGHYDOSWFHJ-VQBNKJGJSA-N	328.361	-0.834	30	40	EBEB	biogenic,in-vitro
CC(=O)OC[C@H]1O[C@@H](n2c(C#N)cc(=O)[nH]c2=O)C[C@@H]1OC(C)=O	5664137	ZBTRHDRHWZYQKV-DMDPSCGWSA-N	337.288	-0.809	30	40	EBEB	
C=CCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C	79442	HTLBFKCZPJUGFA-UHFFFAOYSA-N	346.391	-0.679	30	40	EBEB	
Cn1c(=O)c2c(ncn2C[C@@H](O)C/N=C/N2CCCCC2)n(C)c1=O	90919	VCQMCFCIZYNLRA-VAKHEIKFSA-N	348.407	-0.691	30	40	EBEB	biogenic
CN(C)c1c(N)n(C)c(=O)n(CC(=O)Nc2ccc(C#N)cc2)c1=O	32682490	PZPFOZNHVFKOMT-UHFFFAOYSA-N	342.359	-0.294	30	40	EBEB	
C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCNC2=O)C1=O	58290057	SNDBEPICYZEILH-INIZCTEOSA-N	341.327	-0.123	30	40	EBEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1	12783470	SOUJCEPIBLIXOE-UHFFFAOYSA-N	349.412	-0.064	30	40	EBEB	
CCOC(=O)C1=C(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)NC(=O)NC1	31757905	NMOBPZDHWAHHFG-UHFFFAOYSA-N	347.287	-0.242	30	40	EBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1O)n2CCO	5217481	DBXWPIVKWVRANW-LZYBPNLTSA-N	344.331	-0.433	30	40	EBEB	
Nc1nnnn1N=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1	254791949	XEIAPVOXACMLNN-UHFFFAOYSA-N	332.349	-0.424	30	40	EBEB	
COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21	67665197	HYFMSAFINFJTFH-ZZMVSRPLSA-N	349.343	-0.964	30	40	EBEB	in-vitro
O=S(=O)(O)CCCOCC#CCOCCCS(=O)(=O)O	3151676	DBQILGDJXZTATP-UHFFFAOYSA-N	330.380	-0.421	30	40	EBEB	
CNC(=O)c1cccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)c1	26729532	TWUUIFDBIAFHKK-UHFFFAOYSA-N	327.344	-0.073	30	40	EBEB	
CC[C@@H]1CN(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)CCO1	71830876	GZXCZDBXHOAXNK-CYBMUJFWSA-N	332.360	-0.146	30	40	EBEB	
C=CCNC(=O)NC(=O)CN1CCC[C@H](C(=O)N2CCOCC2)C1	39539766	WGAHXCGFBSVTNF-ZDUSSCGKSA-N	338.408	-0.431	30	40	EBEB	
C[C@@H]1CN(C(=O)CCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1	52445336	WUPXVDAEAPLXDH-GHMZBOCLSA-N	349.391	-0.607	30	40	EBEB	
C=CCN1C(=O)[C@]2(N=C(N)NC(N3CCOCC3)=N2)c2ccccc21	19330856	RATBWUYQHLVBEE-KRWDZBQOSA-N	340.387	-0.022	30	40	EBEB	
N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)NC1CC1	6944668	AGNOFZYTELUEKY-UHFFFAOYSA-N	337.357	-0.342	30	40	EBEB	
CC1(C)O[C@@H]2[C@@H](C(=O)NO)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2O1	5008970	HHUNLHXAOMTCFR-MOEZTCPLSA-N	336.308	-0.669	30	40	EBEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)NC(=O)c2cccn2C)c1	23107646	UMPDJUYJIGAEMZ-UHFFFAOYSA-N	342.311	-0.198	30	40	EBEB	
CC[C@H]1CN(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)CCO1	71830877	GZXCZDBXHOAXNK-ZDUSSCGKSA-N	332.360	-0.146	30	40	EBEB	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1O	4530853	DBMMVDKCWRGJEG-PEBLQZBPSA-N	348.373	-0.846	30	40	EBEB	
N#C/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=O	96465752	HKHSLKHQAVJIMB-ATVHPVEESA-N	337.361	-0.516	30	40	EBEB	
O=C1[C@H]2C[C@H]3O[C@@H]3C[C@@H]2C(=O)N1CN1C(=O)[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C1=O	104194421	HCTKFIVBWHHQBK-VJZZCAPGSA-N	346.339	-0.731	30	40	EBEB	
COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N=C(N)N)cc1	2254492	ZHSAVTHAMMHUHZ-UHFFFAOYSA-N	328.350	-0.460	30	40	EBEB	
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1N	71784975	UFYHHLLVNLILLV-ODXJTPSBSA-N	347.389	-0.879	30	40	EBEB	
C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)N2CCCC2)CC1	32777742	UBPSTBKEVBZTDF-ZDUSSCGKSA-N	330.454	-0.365	30	40	EBEB	
O=C1OCC(CO)(CO)N/C1=N/Nc1ccc(Cl)cc1[N+](=O)[O-]	5446045	DONAMSRGCSYGDK-UHFFFAOYSA-N	344.711	-0.157	30	40	EBEB	
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	256347381	ADFIQZBYNGPCGY-DTKHGQALSA-N	338.356	-0.267	30	40	EBEB	endogenous,in-man
C=CCn1nnn([C@@H]2C/C(=N/NC(N)=S)[C@H]3OC[C@@H]2O3)c1=S	8892172	HQXWDLNXPCMNFS-KYDBNBEXSA-N	341.422	-0.129	30	40	EBEB	
Cc1cc(CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)on1	28743551	FXZPLTIFBVTMDM-UHFFFAOYSA-N	344.375	-0.426	30	40	EBEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3O)n2C)n(C)c1=O	4894859	KDYXHBIDOMTKJH-FRKPEAEDSA-N	344.331	-0.172	30	40	EBEB	
Nn1cnnc1N/N=C/c1ccc(/C=N/Nc2nncn2N)cc1	98086392	MWFJRDCPDLYPEH-IAGONARPSA-N	326.328	-0.811	30	40	EBEB	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@@H](O)C[C@]3(CO)[C@]1(C)[C@]21CO1	5767516	CSYVMZMEBKUDRQ-BNWDXEGFSA-N	340.372	-0.475	30	40	EBEB	biogenic,in-vitro
C=C(C)Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C	79435	YJWHTUHINNVSQM-UHFFFAOYSA-N	346.391	-0.299	30	40	EBEB	biogenic
N#Cc1ccc(CN2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)cc1	42811611	UWPGEFWOKVROBZ-AWEZNQCLSA-N	341.371	-0.199	30	40	EBEB	
CN(C)CCCNCCCNCCCNCCCNC(=O)/C=N/O	95115848	UVDCRWFVQABVND-RCCKNPSSSA-N	344.504	-0.547	30	40	EBEB	
CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccnnc1)CC2	96050092	GNYRVFRMZSHVSV-UHFFFAOYSA-N	328.376	-0.251	30	40	EBEB	
Cn1nc(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)ccc1=O	225798284	LWIYAOKIRNJRKQ-SNVBAGLBSA-N	326.316	-0.265	30	40	EBEB	
COC(=O)/C=c1/s/c(=C(/C#N)C(N)=O)n(-c2ccccc2)c1=O	554973	KQNAEZOFGNFDSH-OVJOMLMPSA-N	329.337	-0.988	30	40	EBEB	
Cc1cc(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1C	5540395	DFPFNKQBBAZTQH-ZOLYEBIHSA-N	326.374	-0.321	30	40	EBEB	
N#Cc1ccnc(N2CCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC2)c1	31080148	ZKHTXWJZBBKHDK-UHFFFAOYSA-N	340.343	-0.848	30	40	EBEB	
C=CCN1/C(=N/C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	8554611	YHTKHCSTMKGEFT-DNFGBECISA-N	348.402	-0.629	30	40	EBEB	
Cn1c(N2CCN(c3ccc(O)cc3)CC2)c(C#N)c(=O)n(C)c1=O	22090198	MHUXZNUJUVIDRM-UHFFFAOYSA-N	341.371	-0.012	30	40	EBEB	
C=C(C(=O)OC)[C@H]1[C@H](O)[C@H]2[C@](C)(C[C@H]1O)C(=O)CC[C@]2(O)CO	253389891	IBNYGHYDOSWFHJ-QJCXCHQMSA-N	328.361	-0.834	30	40	EBEB	biogenic,in-vitro
C#CCNC(=O)Cn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O	26130859	CPAFBUYWIABQDP-UHFFFAOYSA-N	340.261	-0.137	30	40	EBEB	
C#CC1CN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1	585117872	MBINLAKHKZRLJD-UHFFFAOYSA-N	347.396	-0.488	30	40	EBEB	
CN1CCN(C(=O)/C(=N/Nc2ccc(C(N)=O)cc2)C(N)=S)CC1	25177287	LMGJMWVHJWXGSB-XDHOZWIPSA-N	348.432	-0.387	30	40	EBEB	
Cn1cnnc1S(=O)(=O)C1CN(C(=O)c2cccc(C#N)c2)C1	252527764	DHUVMHWDTNQBCW-UHFFFAOYSA-N	331.357	-0.015	30	40	EBEB	
CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2[N@]1C	1857587287	HRHKSTOGXBBQCB-FHEJUNMESA-N	348.359	-0.895	30	40	EBEB	
O=C(CCc1ccc(O)cc1)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	2555349	DIJUCTBXTPCIMF-JTQLQIEISA-N	343.313	-0.202	30	40	EBEB	in-vitro
Cn1c(NCc2nc(-c3ccco3)n[nH]2)c(C#N)c(=O)n(C)c1=O	69774302	NKAKAPXFDPWLFD-UHFFFAOYSA-N	327.304	-0.054	30	40	EBEB	
Cn1c(=O)c2c(ncn2CC(=O)N[C@](C)(C#N)C2CC2)n(C)c1=O	4829853	VXKAAPHOMYVAEL-OAHLLOKOSA-N	330.348	-0.758	30	40	EBEB	
C=CCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	195528675	OKZDKZYSGLVDOR-BPKGMFCQSA-N	337.372	-0.262	30	40	EBEB	
CN(CC(=O)N1CC[C@@H](Oc2nccnc2C#N)C1)S(C)(=O)=O	225800987	SIMAMFIRWLTNHE-SNVBAGLBSA-N	339.377	-0.781	30	40	EBEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)CC(=O)NC2CC2)c1	22868491	NSSRXURVNNHXGK-UHFFFAOYSA-N	346.343	-0.756	30	40	EBEB	
COc1c(O)cc(/C=N/NC(N)=S)cc1/C=N/NC(N)=S	16194637	JLQKHDZJGKGARH-VHUAAIQRSA-N	326.407	-0.265	30	40	EBEB	
Cn1c(N2CCO[C@@H](Cn3cccn3)C2)c(C#N)c(=O)n(C)c1=O	69385524	BMEXXNMPHXQRBA-LLVKDONJSA-N	330.348	-0.942	30	40	EBEB	
C=CCNC(=O)NC(=O)CSc1n[nH]c(=O)n1CCCOC	9456823	HSSLAJCZXBBPSO-UHFFFAOYSA-N	329.382	-0.288	30	40	EBEB	
C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CC(C)=O)n(C)c1=O	10335039	ZKDUEYIWBLJKLF-UHFFFAOYSA-N	330.348	-0.132	30	40	EBEB	
CCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc(C#N)c1	575420896	FLKZMGKMDWKPBZ-STQMWFEESA-N	344.414	-0.273	30	40	EBEB	
CCCCCCCCC(=O)N(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	71788569	GCRLIVCNZWDCDE-LUYZLQTOSA-N	335.441	-0.369	30	40	EBEB	
[O]C1=C2C[C@@H](CC[C@H]2C(=O)NC2CCNCC2)N1OS(=O)(=O)O	1560405328	FNBVAWDOPORBCK-NXEZZACHSA-N	346.385	-0.285	30	40	EBEB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2C#N)n(C)c1=O	303965	CQVFBCMLOUFEIH-UHFFFAOYSA-N	338.327	-0.056	30	40	EBEB	biogenic
COC(=O)[C@H]1[C@@H](COS(C)(=O)=O)ON2CCC(OC)(OC)[C@H]12	5519039	ZUCCELSVUMXYKW-UTLUCORTSA-N	339.366	-0.871	30	40	EBEB	
C=CCNC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccccc1	8848786	TXNCPKLTIFWFJD-UHFFFAOYSA-N	327.344	-0.141	30	40	EBEB	
Cc1cnn(C[C@@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCO2)c1	71186489	AWJHDMILNXQRFK-LBPRGKRZSA-N	344.375	-0.634	30	40	EBEB	
Cn1c(NC2CCN(C(=O)C3CC3)CC2)c(C#N)c(=O)n(C)c1=O	43537399	ANSYGFHRAFQWQB-UHFFFAOYSA-N	331.376	-0.231	30	40	EBEB	
CN1CCN(c2ccc(/C=N/n3nnnc3N)cc2[N+](=O)[O-])CC1	8456368	UFHRSKOAXHUFJU-OQLLNIDSSA-N	331.340	-0.203	30	40	EBEB	
Cn1nc(C(=O)NCC#CCOc2ccccc2C(N)=O)ccc1=O	90743690	WIPHIFRGLMISNP-UHFFFAOYSA-N	340.339	-0.309	30	40	EBEB	
N#Cc1cn(CCO)c(=O)n(CC(=O)NCc2ccc(F)cc2)c1=O	585132900	FPSMEGUDLABYCW-UHFFFAOYSA-N	346.318	-0.671	30	40	EBEB	
N#Cc1cccc(S(=O)(=O)N(CCN)[C@H]2CCS(=O)(=O)C2)c1	575420586	CJHKSMQXMGAKOH-LBPRGKRZSA-N	343.430	-0.305	30	40	EBEB	
C=CCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccccn2)C1=O	69512048	BRCMGKOATUHORP-HNNXBMFYSA-N	331.332	-0.140	30	40	EBEB	
N#Cc1ccc(N2CCN(C(=O)CC[C@@H]3NC(=O)NC3=O)CC2)nc1	97915166	KREXCPMDTARRBR-LBPRGKRZSA-N	342.359	-0.410	30	40	EBEB	
C=C(C)Cn1c(SC[C@@H](O)CO)nc2c1c(=O)[nH]c(=O)n2C	407675	OLVTZKXZXKCQGX-QMMMGPOBSA-N	326.378	-0.555	30	40	EBEB	
N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=O	12374502	HKHSLKHQAVJIMB-SFQUDFHCSA-N	337.361	-0.516	30	40	EBEB	
CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	257346639	XHRVVAIFYNNIDS-PDWCTOEPSA-N	348.373	-0.846	30	40	EBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cc(C)no2)c1=O	69900417	OJGWIFDCWVNRNF-UHFFFAOYSA-N	347.331	-0.521	30	40	EBEB	
CNS(=O)(=O)[C@H]1CCN(C[C@H](O)COc2ccccc2C#N)C1	528420389	JNCMLAFGXYZXJV-KBPBESRZSA-N	339.417	-0.079	30	40	EBEB	
C=CCc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O	4892653	OKZDKZYSGLVDOR-SIRPWMCASA-N	337.372	-0.262	30	40	EBEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCS(C)(=O)=O	42093196	CODQSIJOJQTKAK-UHFFFAOYSA-N	325.390	-0.043	30	40	EBEB	
C=CCn1nnn([C@H]2C/C(=N/NC(N)=S)[C@H]3OC[C@@H]2O3)c1=S	8892173	HQXWDLNXPCMNFS-GPPSEUCSSA-N	341.422	-0.129	30	40	EBEB	
C=CCc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	4892648	OKZDKZYSGLVDOR-KSWRQPAISA-N	337.372	-0.262	30	40	EBEB	
COc1cc(/C=N\NC(N)=S)cc(/C=N/NC(N)=S)c1O	35191171	OBPVRVOIPRQOIR-YHKLRMRPSA-N	326.407	-0.265	30	40	EBEB	
Cn1c(N2CCN(C[C@H](O)C(C)(C)C)CC2)c(C#N)c(=O)n(C)c1=O	69630287	YALNCTVPHIKZIF-ZDUSSCGKSA-N	349.435	-0.515	30	40	EBEB	
CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1O	38298240	DBMMVDKCWRGJEG-RGDJUOJXSA-N	348.373	-0.846	30	40	EBEB	in-vitro
C=CCNC(=O)Cn1c(=O)c(I)cn(C)c1=O	95448418	JHVOQAXCMLKBQB-UHFFFAOYSA-N	349.128	-0.546	30	40	EBEB	
C=CCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	97142188	OKZDKZYSGLVDOR-WRQOLXDDSA-N	337.372	-0.262	30	40	EBEB	
CC(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCOCC1	26143879	YQCZKVCHIFXOLY-CYBMUJFWSA-N	335.408	-0.276	30	40	EBEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C1	225485026	YDTVQOCHFNTKIW-SECBINFHSA-N	342.315	-0.592	30	40	EBEB	
CCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc(C#N)c1	575420883	FLKZMGKMDWKPBZ-CHWSQXEVSA-N	344.414	-0.273	30	40	EBEB	
NS(=O)(=O)c1ccc(N/N=C2/C(=O)NC(=S)N=C2O)cc1	18011170	XXLGKDILJVNSRY-UHFFFAOYSA-N	327.347	-0.527	30	40	EBEB	
CC1=CC(=O)CC(C)(C)[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	72319970	FOONTNRMWNJWCL-PLJUSGQGSA-N	330.377	-0.636	30	40	EBEB	biogenic,in-vitro
N#CCN1CCN(CC#N)CCN(CC#N)CCN(CC#N)CC1	19365543	GCADYWACTRNALY-UHFFFAOYSA-N	328.424	-0.698	30	40	EBEB	
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3CC(N)=O)n(C)c1=O	8725035	BJZFIUHVDDUBFO-UHFFFAOYSA-N	345.363	-0.846	30	40	EBEB	
C=C(C)[C@H]1CC=C(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	95914266	CDSQRAACZGXZNE-YPDLZZPGSA-N	328.361	-0.368	30	40	EBEB	biogenic,in-vitro
Cn1c(NCCn2c(=O)oc3ccccc32)c(C#N)c(=O)n(C)c1=O	69709842	ONAZUOPZWDPCRH-UHFFFAOYSA-N	341.327	-0.024	30	40	EBEB	
COc1ccc(C(=O)C2=C(O)C(=O)OC23C(=O)NC(=O)NC3=O)cc1	13163089	FKLWLYGBVMIKFO-UHFFFAOYSA-N	346.251	-0.648	30	40	EBEB	
C=CCN(CC(F)(F)F)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	58152576	XNXXMHODJQLNKU-UHFFFAOYSA-N	341.311	-0.177	30	40	EBEB	
NC(=S)N/N=C\C(=N/NC(N)=S)c1cccc([N+](=O)[O-])c1	104192960	AJZJBEGITRHGSU-FDIYKHLQSA-N	325.379	-0.049	30	40	EBEB	
CO[C@H]1OC[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O	104148562	RGODWOIYKWQUSA-XUTVFYLZSA-N	345.355	-0.642	30	40	EBEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)c(O)c3)n2C)n(C)c1=O	5343857	UMZSGQWAXDMWAE-FRKPEAEDSA-N	344.331	-0.172	30	40	EBEB	
Cn1nc(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)ccc1=O	225798306	LWIYAOKIRNJRKQ-JTQLQIEISA-N	326.316	-0.265	30	40	EBEB	
CC(C)Cn1c(N)c(C(=O)Cn2cnc(C#N)n2)c(=O)n(C)c1=O	14143485	WQBJDUJZIMKPNB-UHFFFAOYSA-N	331.336	-0.869	30	40	EBEB	
Cn1c(NC[C@H](O)COc2ccccc2)c(C#N)c(=O)n(C)c1=O	42105707	CTTNUAJLACZNNZ-NSHDSACASA-N	330.344	-0.193	30	40	EBEB	
N#C[C@@H]1CN(C(=O)NCCS(=O)(=O)NCC2CCC2)CCO1	69465856	TTWOIFLSASPGAT-GFCCVEGCSA-N	330.410	-0.360	30	40	EBEB	
CC(=O)OC[C@@H]1O[C@@H](n2c(C#N)cc(=O)[nH]c2=O)C[C@@H]1OC(C)=O	5664293	ZBTRHDRHWZYQKV-GMXVVIOVSA-N	337.288	-0.809	30	40	EBEB	
C=CCNC(=O)CN1CCN(Cn2nc3ccccn3c2=O)CC1	23249039	LBMFYNPVBPQTQS-UHFFFAOYSA-N	330.392	-0.627	30	40	EBEB	
N#Cc1nn(-c2ccccc2-c2n[nH]c(=S)[nH]c2=O)c(=O)[nH]c1=O	16450564	GOLRJASEGDNHPM-UHFFFAOYSA-N	341.312	-0.400	30	40	EBEB	
C=CCn1c(N2CCN(C(=O)CC)CC2)nc2c1c(=O)[nH]c(=O)n2C	72260172	KKWHYBXFPSOPPT-UHFFFAOYSA-N	346.391	-0.332	30	40	EBEB	
N#CCC[C@H](C#N)CN1CCN(S(=O)(=O)N2CCOCC2)CC1	32772188	RUYOHFXUGMBKLW-CQSZACIVSA-N	341.437	-0.375	30	40	EBEB	
C/N=C(/NC)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	70003849	XJSYBTOGOLPWOS-UHFFFAOYSA-N	340.453	-0.672	30	40	EBEB	
C=CCNC(=O)C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1	20768806	FTKBAPNVTALXRD-UHFFFAOYSA-N	325.390	-0.145	30	40	EBEB	
CCOC(=O)CO/N=C(/C(=O)NCCc1cn[nH]c1)c1cc[nH]n1	585087965	DOVKGDICOSZULE-DEDYPNTBSA-N	334.336	-0.225	30	40	EBEB	
Cn1ccnc1CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	65624912	VFWJXUFRYFYWOE-UHFFFAOYSA-N	343.391	-0.989	30	40	EBEB	
C#CCNC(=O)[C@H](C)N1CCN(c2nccn(C3CC3)c2=O)CC1	95990549	BIJKJSVZHVTQRP-ZDUSSCGKSA-N	329.404	-0.162	30	40	EBEB	
C#CCNC(=O)[C@@H](C)N1CCN(c2nccn(C3CC3)c2=O)CC1	95990550	BIJKJSVZHVTQRP-CYBMUJFWSA-N	329.404	-0.162	30	40	EBEB	
C=CCn1nnn([C@@H]2C/C(=N/NC(N)=S)[C@H]3OC[C@H]2O3)c1=S	105260968	HQXWDLNXPCMNFS-UBVHTXADSA-N	341.422	-0.129	30	40	EBEB	
O=C1NC(=O)C(=NNc2ccccc2C(=O)N2CCOCC2)C(=O)N1	4309433	ANFKNIWZMKMPBY-UHFFFAOYSA-N	345.315	-0.707	30	40	EBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(C)(C)CC)c1=O	7291314	XGWLKZGKEVEXHY-UHFFFAOYSA-N	336.392	-0.152	30	40	EBEB	
CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)NO)O[C@H]2n1cnc2c(N)ncnc21	5008968	HHUNLHXAOMTCFR-GLTNYXDESA-N	336.308	-0.669	30	40	EBEB	
CC(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCOCC1	26143885	YQCZKVCHIFXOLY-ZDUSSCGKSA-N	335.408	-0.276	30	40	EBEB	
CCN1CCN(CCCNc2c(C#N)c(=O)n(C)c(=O)n2C)CC1	32068734	BEGNTURKTDYEHP-UHFFFAOYSA-N	334.424	-0.605	30	40	EBEB	
CCOC(=O)CC(=O)/C(=N/Nc1nc[nH]c1C(N)=O)C(=O)OCC	1574820	NMWBHIZWTKGZCQ-MFOYZWKCSA-N	339.308	-0.638	30	40	EBEB	
CS(=O)(=O)NCCC(=O)N1CCN(c2cc(C#N)ccn2)CC1	44914969	FQQIDKCMYLIUAE-UHFFFAOYSA-N	337.405	-0.459	30	40	EBEB	
CC(C)(O)[C@@H]1C[C@]23O[C@@H]2[C@H](O)[C@]2(O)C[C@H](O)C(C)(C)O[C@@H]2[C@@H]3O1	1772591772	OPXWOGPFTZPTBI-YFOPZHIFSA-N	330.377	-0.914	30	40	EBEB	
N/C(=N\O)c1cc[n+](CC#CC[n+]2ccc(/C(N)=N/O)cc2)cc1	5567222	DYFHCGHHCNPAAA-UHFFFAOYSA-P	326.360	-0.846	30	40	EBEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C(N)=O)n(C)c2)c1	31851158	DKIHGOQYEMTMHI-UHFFFAOYSA-N	342.311	-0.173	30	40	EBEB	
Cn1c(Nc2ccc(N3CCOCC3)nc2)c(C#N)c(=O)n(C)c1=O	14316909	VJXULAZWBPMNSR-UHFFFAOYSA-N	342.359	-0.069	30	40	EBEB	
CS(=O)(=O)NC[C@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@@H]1O	77264576	SNNMFFODOBYWNA-MCIONIFRSA-N	325.390	-0.675	30	40	EBEB	biogenic,in-vitro
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	100006246	IDGRYIRJIFKTAN-KUULCRJSSA-N	338.356	-0.267	30	40	EBEB	in-vitro
CO[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	5363459	XHRVVAIFYNNIDS-YHQUGGNUSA-N	348.373	-0.846	30	40	EBEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)Cn2ncccc2=O)C1	225485412	AJZYJZLYVADMBS-GFCCVEGCSA-N	340.343	-0.025	30	40	EBEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCCO)CN2)cc1	40387083	XZKAFWBMPHEKAL-UHFFFAOYSA-N	328.394	-0.468	30	40	EBEB	
N#CCN(CC#N)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	58194316	AFCTVQLKIXFOSB-SNVBAGLBSA-N	337.361	-0.972	30	40	EBEB	
C=CCN1C(=O)NC(=O)/C(=C(/C)NCCCN2CCOCC2)C1=O	20327576	OWXJSNUPJKHGJX-OUKQBFOZSA-N	336.392	-0.163	30	40	EBEB	
CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	257346638	XHRVVAIFYNNIDS-HPCHECBXSA-N	348.373	-0.846	30	40	EBEB	
Cc1cc(C)n(CCN2C(=O)[C@@H](CC(=O)O)N=C2O)c(=O)c1C#N	36576625	PYGZPJXOVOBWAT-LLVKDONJSA-N	332.316	-0.064	30	40	EBEB	
C=CCNC(=O)NC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1	3347701	HDNGOAIMZCLHCC-UHFFFAOYSA-N	332.320	-0.090	30	40	EBEB	
O=c1[nH]c2ncsc2c(=O)n1OS(=O)(=O)c1ccccc1	1705839	LISDKJSCDWBFNC-UHFFFAOYSA-N	325.327	-0.036	30	40	EBEB	
Cc1cc(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n(C)n1	29425737	DFFHZPJDSDQMRB-UHFFFAOYSA-N	328.332	-0.492	30	40	EBEB	
C#CCNC(=O)CN1C[C@@H](CC)N(CC(=O)NCC#C)C[C@H]1CC	72293959	OOHIULVMGHKDHA-HZPDHXFCSA-N	332.448	-0.340	30	40	EBEB	
Nc1nnnn1/N=C/c1ccccc1OCC(=O)N1CCOCC1	572770	LXXDYZFGDVEWQN-CXUHLZMHSA-N	331.336	-0.625	30	40	EBEB	
C=CCn1c(Br)nc2c1c(=O)n(CC(N)=O)c(=O)n2C	92976	PVCOPUGLBAQPGG-UHFFFAOYSA-N	342.153	-0.670	30	40	EBEB	
CCN1/C(=N\C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101314909	TYVGOFAKFXADCJ-VZWPOLPHSA-N	336.391	-0.796	30	40	EBEB	
Cn1c(N[C@H](CO)[C@H](O)C2CCCCC2)c(C#N)c(=O)n(C)c1=O	585132593	CMULLTRTJXNNAO-CHWSQXEVSA-N	336.392	-0.330	30	40	EBEB	
C[C@@H]1CN(CCCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1	25151815	MJQFZLXJEIHWEY-VXGBXAGGSA-N	335.408	-0.133	30	40	EBEB	
N#Cc1ccc(N2CCN(C(=O)CC[C@H]3NC(=O)NC3=O)CC2)nc1	97915165	KREXCPMDTARRBR-GFCCVEGCSA-N	342.359	-0.410	30	40	EBEB	
COCCOc1ccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)cn1	40555526	HVWYZPYIAKCFFJ-UHFFFAOYSA-N	345.359	-0.012	30	40	EBEB	
N#Cc1c2n(c(=O)n(Cc3cc(=O)n4ccsc4n3)c1=O)CCC2	7736390	DIWQWGFEUCTNEY-UHFFFAOYSA-N	341.352	-0.054	30	40	EBEB	
Cc1csc(C2=C(N)N([C@H]3CS(=O)(=O)C[C@@H]3O)CC2=O)n1	13733235	AUSYBWLPBIVMTI-CBAPKCEASA-N	329.403	-0.879	30	40	EBEB	
Cn1c(N2CCN(C[C@@H](O)C(C)(C)C)CC2)c(C#N)c(=O)n(C)c1=O	69630285	YALNCTVPHIKZIF-CYBMUJFWSA-N	349.435	-0.515	30	40	EBEB	
CCOC(=O)C(=O)/C(=C\N1C(=O)CC(=O)N=C1S)C(=O)OCC	5827998	PMMMDWHZOQYWLX-VOTSOKGWSA-N	342.329	-0.390	30	40	EBEB	
C#CCN1CCN(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CC1	89268696	QBVCAHYHXYBZMX-QGZVFWFLSA-N	331.464	-0.070	30	40	EBEB	
N#Cc1cccc(S(=O)(=O)N(CCO)[C@H]2CCS(=O)(=O)C2)c1	575420985	GBJDKTFDUYTWQL-LBPRGKRZSA-N	344.414	-0.272	30	40	EBEB	
Cn1c(NCCNC(=O)c2ccccc2)c(C#N)c(=O)n(C)c1=O	24205690	SSXOEZCFEMFPFI-UHFFFAOYSA-N	327.344	-0.202	30	40	EBEB	
CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2[N@@]1C	1857587288	HRHKSTOGXBBQCB-SDYRARADSA-N	348.359	-0.895	30	40	EBEB	
C#CCNC(=O)N1CCN(c2nn3c(C)cc(=O)nc3s2)CC1	48325673	WOTQGPNVGDLZDB-UHFFFAOYSA-N	332.389	-0.076	30	40	EBEB	
CNC(=O)/C(C#N)=c1\s/c(=C/C(=O)OC)c(=O)n1-c1ccccc1	5034788	DWOXOLJEIWWYBF-VRDXCEGKSA-N	343.364	-0.727	30	40	EBEB	
CC(=O)OCCn1c([N+](=O)[O-])cnc1/C=[N+](\[O-])CCOC(C)=O	13281735	IUAPLWZASBPWSM-ZSOIEALJSA-N	328.281	-0.153	30	40	EBEB	
Cn1c(N2CCO[C@H](Cn3cccn3)C2)c(C#N)c(=O)n(C)c1=O	69385519	BMEXXNMPHXQRBA-NSHDSACASA-N	330.348	-0.942	30	40	EBEB	
C=CCOC[C@H](O)Cn1c(NCCC)nc2c1c(=O)[nH]c(=O)n2C	4911607	GMPSNIOUCZLGRD-SNVBAGLBSA-N	337.380	-0.191	30	40	EBEB	
N#Cc1c2n(c(=O)n(Cc3cc(=O)n4ccccc4n3)c1=O)CCC2	11514917	VXQVTPNLQDLEKZ-UHFFFAOYSA-N	335.323	-0.116	30	40	EBEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)N2CC[C@@H](C(N)=O)C2)cc1	53894920	JLMZGNGNLHNGRK-CYBMUJFWSA-N	335.385	-0.193	30	40	EBEB	
Cc1csc(C2=C(N)N([C@@H]3CS(=O)(=O)C[C@H]3O)CC2=O)n1	104081325	AUSYBWLPBIVMTI-VXNVDRBHSA-N	329.403	-0.879	30	40	EBEB	
Cc1cnn(C[C@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCO2)c1	71186490	AWJHDMILNXQRFK-GFCCVEGCSA-N	344.375	-0.634	30	40	EBEB	
N#Cc1c(CCCNC(=O)N[C@@H]2CCS(=O)(=O)C2)n[nH]c1N	42871533	QHFANZXCQWMNJM-MRVPVSSYSA-N	326.382	-0.718	30	40	EBEB	
C[C@H]1CN(C(=O)CCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1	52445332	WUPXVDAEAPLXDH-PHIMTYICSA-N	349.391	-0.607	30	40	EBEB	
N#Cc1c(CCCNC(=O)NC[C@H]2CCS(=O)(=O)C2)n[nH]c1N	65443534	LSPKXMLARZYKQZ-SECBINFHSA-N	340.409	-0.470	30	40	EBEB	
COc1c(/C=N/Nc2nnc(C)n2N)cc([N+](=O)[O-])cc1[N+](=O)[O-]	408719366	CTJIQWZKRUNTDN-WLRTZDKTSA-N	336.268	0.571	30	40	EBEB	
O=C(CCc1ccc(O)cc1)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	76945456	DIJUCTBXTPCIMF-SNVBAGLBSA-N	343.313	-0.202	30	40	EBEB	in-vitro
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccnc1)n2CCO	5217864	LJALFFWPJQEANT-LZYBPNLTSA-N	329.320	-0.743	30	40	EBEB	
N#Cc1ncn(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1	12972206	SISYHTHCGSXNCK-UHFFFAOYSA-N	334.361	-0.844	30	40	EBEB	
Cc1cc(C)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N	5536956	WCKWVCKPENJQDR-CLPYTZEMSA-N	326.374	-0.321	30	40	EBEB	
CCOC(=O)C1=C(Cn2c(=O)c(C#N)cn(CC)c2=O)NC(=O)NC1	31794667	DFGYADATMIXVHW-UHFFFAOYSA-N	347.331	-0.968	30	40	EBEB	
N#Cc1cc([N+](=O)[O-])cn(CC(=O)N2CCC(C(N)=O)CC2)c1=O	24422209	JNUCNMXZXOKVHU-UHFFFAOYSA-N	333.304	-0.648	30	40	EBEB	
CCn1c(=O)c(=O)n(CC#N)c2cc(S(=O)(=O)N(C)C)ccc21	22341300	DUCRXFRLEAWQEY-UHFFFAOYSA-N	336.373	-0.043	30	40	EBEB	
Cn1c(N2CCN(C(=O)C3CCCC3)CC2)c(C#N)c(=O)n(C)c1=O	29528883	RSOWPDMATKRAAF-UHFFFAOYSA-N	345.403	-0.206	30	40	EBEB	
C=C[C@@](C)(O)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	37613946	WEHZDNHJZBEGME-ZEXAURIBSA-N	332.393	-0.534	30	40	EBEB	biogenic
C=CCNS(=O)(=O)c1cccc(C(=O)NCCNC(=O)NC)c1	585088198	ORDPFMQJJLFDPW-UHFFFAOYSA-N	340.405	-0.190	30	40	EBEB	
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1O	4530854	DBMMVDKCWRGJEG-ZUWCUPBKSA-N	348.373	-0.846	30	40	EBEB	
C[C@H]1CN(CCCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1	25151819	MJQFZLXJEIHWEY-TXEJJXNPSA-N	335.408	-0.133	30	40	EBEB	
N#Cc1ncn(CCNS(=O)(=O)c2ccc(C(=O)O)cc2F)n1	505833443	OUOPASQOBSGOTM-UHFFFAOYSA-N	339.308	-0.034	30	40	EBEB	
N#CCCn1ncc2c(N3CCCN(CC(N)=O)CC3)ncnc21	65534635	KOSJVQJULQJVEC-UHFFFAOYSA-N	328.380	-0.263	30	40	EBEB	
C=CCSc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4633124	MLWPNLHAPRRVDF-YLJFRXORSA-N	340.361	-0.991	30	40	EBEB	
N#Cc1ccc(OCC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	8388921	NHARDHHUHOCVDP-LLVKDONJSA-N	337.357	-0.050	30	40	EBEB	
N#CCN(CC#N)C(=O)CCN1CCc2cc(S(N)(=O)=O)ccc21	58341431	KEMUUHCHRAJWGK-UHFFFAOYSA-N	347.400	-0.038	30	40	EBEB	
C#CCNC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1	30226182	NSUCETVBRLNQLX-UHFFFAOYSA-N	342.465	-0.670	30	40	EBEB	
C=CCn1nnn([C@H]2C/C(=N/NC(N)=S)[C@@H]3OC[C@@H]2O3)c1=S	101092272	HQXWDLNXPCMNFS-AYXOXINBSA-N	341.422	-0.129	30	40	EBEB	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	137590231	FCLYQYOJLQDQNA-JJQQVTADSA-N	340.372	-0.475	30	40	EBEB	biogenic,in-vitro
N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C1	225485058	YDTVQOCHFNTKIW-VIFPVBQESA-N	342.315	-0.592	30	40	EBEB	
CC(=O)/C(=N\O)C(=O)NCCCCCCNC(=O)/C(=N/O)C(C)=O	5377930	ARSYIHXFMFLNLO-JYFOCSDGSA-N	342.352	-0.382	30	40	EBEB	
C=CCNC(=O)Cn1c(=O)c2c(OC)c(CC)cnc2n(C)c1=O	9571570	GCSUEESAIUEVQP-UHFFFAOYSA-N	332.360	-0.032	30	40	EBEB	
CC1(C)NC(=O)N(CCCn2c(=O)c(C#N)cn(C3CC3)c2=O)C1=O	40515573	UBDWDUCXCCYIRA-UHFFFAOYSA-N	345.359	-0.063	30	40	EBEB	
C#CCNC(=O)CNC(=O)NCc1ccc(Cn2cncn2)cc1	51722356	HOXYLSHQEQZEMW-UHFFFAOYSA-N	326.360	-0.125	30	40	EBEB	
Cn1c([N+](=O)[O-])cnc1/C=N/N1C[C@H](CN2CCOCC2)OC1=O	30691080	RILWUTQZRXWBOB-JFEKIERCSA-N	338.324	-0.185	30	40	EBEB	in-man
Cn1c(N2CCCC[C@H]2Cn2cncn2)c(C#N)c(=O)n(C)c1=O	71859616	WOAUUHDRZNFGQS-NSHDSACASA-N	329.364	-0.394	30	40	EBEB	
CNC(=O)c1[nH]cnc1/N=C1\S[C@H](CC(=O)OC)C(=O)N1C	16956797	SOWWNLPFBZFURV-GSRVVABRSA-N	325.350	-0.106	30	40	EBEB	
C#CCOCCC(=O)NC[C@H]1COCCN1C(=O)C(=O)C(C)(C)C	1061580638	CAOSCKLZXDFHSR-ZDUSSCGKSA-N	338.404	-0.015	30	40	EBEB	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C	69967501	ATBOVWYYZUSEAK-KGLIPLIRSA-N	345.403	-0.065	30	40	EBEB	
C=CCn1c(C)c(C)n2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc12	4314394	VUYZIDCEPUEABL-UHFFFAOYSA-N	330.348	-0.562	30	40	EBEB	
CN(C)CCN1CCN(C)C2(CCN(C(=O)C3(C#N)CC3)CC2)C1=O	96077138	RNFIOOLZCFWDPE-UHFFFAOYSA-N	347.463	-0.013	30	40	EBEB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	4789815	XHRVVAIFYNNIDS-VJTDZRGJSA-N	348.373	-0.846	30	40	EBEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(=O)[nH]c1=O	9580385	PUXVHCJPPPUSBF-UHFFFAOYSA-N	348.300	-0.031	30	40	EBEB	
CC(=O)N1CCN([C@@H]2CN(CC(=O)N(C)CCC#N)C[C@H]2C)CC1	107058363	PVQPUPMJGORUDA-GDBMZVCRSA-N	335.452	-0.157	30	40	EBEB	
COc1c(OC(C)=O)ccc(/C=N/Nc2nncn2N)c1[N+](=O)[O-]	408719250	BCHUZBISSPFGEH-LHHJGKSTSA-N	335.280	0.280	30	40	EBEB	
C=CCOC[C@@H]1c2nnn(C)c2CCN1C(=O)CS(C)(=O)=O	96068724	HZDXFCMYUSEKNO-LLVKDONJSA-N	328.394	-0.512	30	40	EBEB	
N#Cc1cn(CCNS(=O)(=O)N2CCCCCC2)c(=O)nc1O	585134780	JUHJTIDSRHDNOH-UHFFFAOYSA-N	341.393	-0.469	30	40	EBEB	
Cc1cc(C)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	5536961	WCKWVCKPENJQDR-QWQWKMKNSA-N	326.374	-0.321	30	40	EBEB	
C[C@H]1CN(/C(O)=N/CCn2ccccc2=O)CCN1S(C)(=O)=O	329289428	QISSPUORVPKXGK-LBPRGKRZSA-N	342.421	-0.272	30	40	EBEB	
COc1cc(C(=O)N2CCC3(CC2)C(=O)N(CC#N)CCN3C)on1	1565550662	DEZKTLRAAAIVKU-UHFFFAOYSA-N	347.375	-0.044	30	40	EBEB	
C[C@H](O)Cn1c(N/N=C/c2cccnc2)nc2c1c(=O)[nH]c(=O)n2C	4320172	VIFJAQIENAMWIB-AYNSVGMASA-N	343.347	-0.355	30	40	EBEB	
C=C(C)Cn1c(N2CCN(C(C)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C	72260143	WEDVWKBODPLKQG-UHFFFAOYSA-N	346.391	-0.332	30	40	EBEB	
Cc1cc(C)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N	5536960	WCKWVCKPENJQDR-ZOLYEBIHSA-N	326.374	-0.321	30	40	EBEB	
N#Cc1cccnc1N1CCCN(C(=O)C[C@H]2NC(=O)NC2=O)CC1	56352861	JYKAAYAMRYJDSW-GFCCVEGCSA-N	342.359	-0.410	30	40	EBEB	
CC(=O)OC[C@@H]1O[C@@H](n2c(C#N)cc(=O)[nH]c2=O)C[C@H]1OC(C)=O	5664270	ZBTRHDRHWZYQKV-NTZNESFSSA-N	337.288	-0.809	30	40	EBEB	
Cc1cc(NC(=O)Cn2cnc(C#N)n2)n([C@H]2CCS(=O)(=O)C2)n1	14144508	OQDFBWHKNJNBPX-JTQLQIEISA-N	349.376	-0.347	30	40	EBEB	
Cn1ccnc1CN1CCN(CCC(=O)N(CC#N)CC#N)CC1	72267717	OZGMMSRADDQOMJ-UHFFFAOYSA-N	329.408	-0.196	30	40	EBEB	
CNS(=O)(=O)[C@H]1CCN(C[C@@H](O)COc2ccccc2C#N)C1	528420390	JNCMLAFGXYZXJV-KGLIPLIRSA-N	339.417	-0.079	30	40	EBEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccncc3)n2CCO)n(C)c1=O	4811749	YZUQOJJMBWZHGR-RQZCQDPDSA-N	343.347	-0.733	30	40	EBEB