smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccccc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O	5191493	ZSDIKMOCOFRZGU-ZBFHGGJFSA-N	407.426	2.490	30	40	HEEB	
C/C=C/Cn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	8934242	MCNMENZHHIRFNF-VAKDNYGLSA-N	417.267	2.208	30	40	HEEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccn1	13127643	IJZMDZYADLSZRP-FQEVSTJZSA-N	423.469	2.383	30	40	HEEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(=O)NCc1ccccc1	16711088	ABNPDRMUJWTDDE-AWEZNQCLSA-N	408.414	2.110	30	40	HEEB	
N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc3c(c12)C(=O)CN3Cc1ccco1	23936772	MWSVDTZOLDWUPM-UHFFFAOYSA-N	403.446	2.452	30	40	HEEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCc2noc(-c3ccccc3C)n2)cc1	89696919	MUNZJDVKMNSVOQ-UHFFFAOYSA-N	412.471	2.439	30	40	HEEB	
C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H]1[C@@H](OC(=O)/C(C)=C\C)[C@@]1(C)C(=O)C=C[C@@H]1[C@H]2C	104221595	PXHXEAQQWSRAOZ-CYLDFHFGSA-N	402.443	2.305	30	40	HEEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)o1	104223872	VBWVUJLJTVSGHB-GROYHEBESA-N	402.472	2.403	30	40	HEEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc2c(c1)OCO2	2147905	NKDWEXWVDFDQCK-DMYCNYMVSA-N	402.410	2.026	30	40	HEEB	biogenic
COCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@]12C(=O)N(C)c1ccccc12	2485558	WQWMPWIKSDFTNT-QFIPXVFZSA-N	410.401	2.181	30	40	HEEB	
COc1ccc(Cl)cc1N1/C(=N/C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21	5202945	ILONDJTYOVKLNW-WWLIHPJQSA-N	400.909	2.360	30	40	HEEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1	13005792	OBLCTICGXVDXOH-UHFFFAOYSA-N	407.471	2.496	30	40	HEEB	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	23382002	VEYGBXAGWMZFEM-UHFFFAOYSA-N	403.464	2.180	30	40	HEEB	
CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NC1(C#N)CCCC1	4328653	NUCCVDFFNAXNLR-INIZCTEOSA-N	403.504	2.034	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3F)CC2)cc1	10453035	RKIIVMCCXJUENN-UHFFFAOYSA-N	401.463	2.163	30	40	HEEB	
COc1ccc([C@@H](NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c2nccn2C)cc1	12541119	SNBDKIVMXWFNKY-OAQYLSRUSA-N	419.485	2.444	30	40	HEEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@@]21C(=O)Nc2ccc(Br)cc21	15972003	RAZNWGIJQLTTON-BKEDOTJMSA-N	418.291	2.012	30	40	HEEB	
CN(CC(=O)NCCCCOc1ccc(F)cc1)S(=O)(=O)c1ccc(C#N)cc1	23133797	ZPRFFOIEBLYDKI-UHFFFAOYSA-N	419.478	2.293	30	40	HEEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101303273	UFGDQHXIXLCPJD-UZXCTNKVSA-N	416.908	2.115	30	40	HEEB	
C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)[C@@H](O)[C@@H]3O[C@]312	2054610352	FRYICJTUIXEEGK-BOCHZUCDSA-N	416.514	2.344	30	40	HEEB	
COC(=O)c1sc(NC(=O)COC(=O)c2ccc(C#N)cc2)c(C(=O)OC)c1C	3375920	CFOIRXHEOUBUOQ-UHFFFAOYSA-N	416.411	2.297	30	40	HEEB	
Cc1nn(CC(=O)Nc2ccc(C#N)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1	7025438	JXELTPRHTMKWLA-UHFFFAOYSA-N	415.519	2.431	30	40	HEEB	
C=CCNS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])cc1	8072788	BEHBQQWSWWWGQM-ZDUSSCGKSA-N	405.432	2.465	30	40	HEEB	
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1	9242360	APGSZBDDLOCFDY-QGZVFWFLSA-N	403.456	2.344	30	40	HEEB	
COC(=O)c1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1	902669	QUNJVLSEWUVDNQ-OAHLLOKOSA-N	415.405	2.025	30	40	HEEB	biogenic
N#Cc1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	2633850	SWACEVGDAWREAB-UHFFFAOYSA-N	413.455	2.138	30	40	HEEB	
COc1ccccc1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n21	4498794	CFXALYKSMGMSHZ-OBXYEHHASA-N	405.479	2.228	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	5489342	VNYJXKZCQPWSMU-VHLXVWNNSA-N	416.908	2.196	30	40	HEEB	
COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccc3Cl)CN2)cc1OC	40387025	IGSDNYGCWAIIIF-UHFFFAOYSA-N	424.910	2.012	30	40	HEEB	
C#CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cccc(OC)c21	100910202	VNJPTZMOZBSLBC-DQRAZIAOSA-N	405.435	2.068	30	40	HEEB	
N#CC1(C(=O)N2CC[C@]3(CCc4nnc(C(=O)NCC5CC5)n4CC3)C2)CCCC1	2055785454	XSDXPCINKDLWEY-NRFANRHFSA-N	410.522	2.057	30	40	HEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC	32504126	COWAAJJBARGXCD-YEHYNYCHSA-N	412.533	2.495	30	40	HEEB	
C=CCNc1nc(N2CCN(CCO)CC2)nc2c1C(=O)C[C@H](c1ccccc1)C2	20801884	MXFQTMDAUFRUSV-GOSISDBHSA-N	407.518	2.102	30	40	HEEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccnn3C(C)C)cc2C1=O	5569330	QWZGMSLSNIBFQU-CYBMUJFWSA-N	410.430	2.430	30	40	HEEB	
CC(=O)c1ccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1	101464334	VLOSPXMFZSTTFY-LTGZKZEYSA-N	410.415	2.055	30	40	HEEB	
Cc1cccc(NC(=O)/C(=N\N)[C@@H](c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1C	102982564	CHABIGCZQYAMIZ-YLPLVBRQSA-N	423.389	2.426	30	40	HEEB	
COc1cc(C#N)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	3374795	IFMTUWPUTLCZSJ-UHFFFAOYSA-N	415.471	2.369	30	40	HEEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O	18219673	NSMOHLUDMMFEJU-INIZCTEOSA-N	401.422	2.348	30	40	HEEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319242	ZZYQEJQLRAHGMG-GFGLJSBJSA-N	420.560	2.356	30	40	HEEB	
Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)C1C(=O)N(C)C(=O)N(C)C1=O	101901776	QHFYVVRIWKLBCO-UHFFFAOYSA-N	406.398	2.264	30	40	HEEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1	102896877	DZMSAVSLTNPYBJ-UYTDBDHRSA-N	418.427	2.087	30	40	HEEB	
Cn1c(=O)c2c(nc(NN=C3CCCC3)n2Cc2ccccc2Cl)n(C)c1=O	5025298	RIFXVHQLFHNNMZ-UHFFFAOYSA-N	400.870	2.477	30	40	HEEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H]3C=CS(=O)(=O)C3)c(=O)oc2c1	8764463	LHSOQFFPBMABIS-HNNXBMFYSA-N	417.483	2.416	30	40	HEEB	biogenic
COc1cc(OC)cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1	12852871	XQCXGKGKVVSBMK-UHFFFAOYSA-N	403.460	2.427	30	40	HEEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1	13692468	LOBYLCAMPLOWHA-SFHVURJKSA-N	406.446	2.287	30	40	HEEB	
Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1	14186222	GFODCOAMQKWFGE-CABCVRRESA-N	415.471	2.104	30	40	HEEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(N2CCOCC2)n1CC	17878018	NYHMUFQLASEREZ-UHFFFAOYSA-N	422.536	2.119	30	40	HEEB	
C=CCn1c(C)nnc1SCC(=O)NCC(=O)Nc1ccccc1Br	18405949	FLKCFFDFVQMFEJ-UHFFFAOYSA-N	424.324	2.382	30	40	HEEB	
CC(C)CCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3C[C@@H](C)O[C@H](C)C3)c(C#N)c21	25463505	XTUVNUYVUCDLJQ-CHWSQXEVSA-N	423.521	2.215	30	40	HEEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	95915227	NDXJOZLVYZKSRJ-LGCYAQKOSA-N	402.497	2.367	30	40	HEEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1	256331142	WBGKWQHBNHJJPZ-VCJLOITHSA-N	416.514	2.327	30	40	HEEB	in-vitro
C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)N1CCNC1=O	7456939	AFHSBDTXWPOKKX-CQSZACIVSA-N	401.492	2.384	30	40	HEEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccco3)NC2=O)cc1	12378006	LLGZSDUTIQJCBJ-BBJIBYMTSA-N	414.443	2.407	30	40	HEEB	
COc1ccc(C(=O)[C@@H](C#N)c2ccccn2)cc1S(=O)(=O)NCc1ccccn1	32682223	YDMUHDKJWQYEOW-KRWDZBQOSA-N	422.466	2.454	30	40	HEEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	6659764	RLYRUBBDTUORIQ-YUMLTWSLSA-N	406.533	2.048	30	40	HEEB	
Cc1cccc(NC(=O)C/C(N)=N/OC(=O)[C@@H]2CCCN2C(=O)c2ccco2)c1C	8986521	PDJCUNCLTYNSDK-INIZCTEOSA-N	412.446	2.345	30	40	HEEB	
C[C@H]1CCc2c(sc(NC(=O)CCN3CCN(CCCCO)CC3)c2C#N)C1	72308787	NQNLGPDGXGMGFO-INIZCTEOSA-N	404.580	2.463	30	40	HEEB	
N#Cc1c(N2C[C@@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]3C2)nc2sccn12	1888914105	GHPYAZWASWFUDJ-HZPDHXFCSA-N	413.528	2.165	30	40	HEEB	
CC(=O)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4897153	VUUVQSSKKHJUHI-BLACJIEISA-N	406.519	2.144	30	40	HEEB	biogenic
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(F)ccc4[nH]3)CC2)cc1	32759828	SUOBPRHUNVAGLN-UHFFFAOYSA-N	412.446	2.325	30	40	HEEB	
O=C(C[C@H]1NC(N/N=C/c2ccccc2)=NC1=O)Nc1ccccc1OC(F)F	71288968	XHXRBRMKYMFMCO-DACUGSJHSA-N	401.373	2.095	30	40	HEEB	
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225005673	RGWUCVISIGKXKS-UHFFFAOYSA-N	403.416	2.419	30	40	HEEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408730115	NOOHQIVAEUXKLW-UBXANZILSA-N	418.522	2.285	30	40	HEEB	
CN1CCNC(=O)[C@H]1CC(=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1	19590169	VFLXFZIZACOFCC-OAQYLSRUSA-N	404.514	2.226	30	40	HEEB	
C=CCn1c(=O)c(C(=O)NC[C@@H]2CCCN2CC)c(O)c2cc(OC)c(OC)cc21	101351086	WFLQHZCLARWZPG-AWEZNQCLSA-N	415.490	2.124	30	40	HEEB	
COC(=O)C[C@H](c1ccncc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604406393	WDRPUHPOYABZIC-OKSBFYSISA-N	410.426	2.231	30	40	HEEB	biogenic
O=C1Nc2ccc(Br)cc2/C1=N/N1C(=O)C(O)=C[C@@]1(O)c1ccccc1	20528626	FVPAMGDRLYQDBD-GOSISDBHSA-N	414.215	2.235	30	40	HEEB	
CCn1cc(/C(O)=N/S(=O)(=O)c2ncccc2C(=O)N(C)C)c2ccccc21	40145349	PKMAAZLOFIFHOA-UHFFFAOYSA-N	400.460	2.452	30	40	HEEB	
C=CCNC(=O)CN1CCN(CCCc2nc(-c3ccc(C)c(F)c3)no2)CC1	58573052	IJDKZZGITFGXLP-UHFFFAOYSA-N	401.486	2.037	30	40	HEEB	
C=CCNC(=S)Nc1cccc(NC(=O)C[C@H](NCc2ccco2)C(=O)O)c1	5258974	QZAFISZUDALCOO-INIZCTEOSA-N	402.476	2.324	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1cccc(OC)c1	6299024	KEOWLTUSCBVXFY-JYLXEMOASA-N	402.443	2.193	30	40	HEEB	
CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NC2(C#N)CCCCC2)cc1	6610756	RRDQRZHDVGNUQF-UHFFFAOYSA-N	400.479	2.394	30	40	HEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	36638752	INIVPURONRASFF-GNZZNBCMSA-N	410.517	2.058	30	40	HEEB	
C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O	2662577	ANBBYZNBPRIKHV-GOSISDBHSA-N	406.280	2.417	30	40	HEEB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccccc1C#N	5018754	AIJLFGPCQPTBIM-LZYBPNLTSA-N	407.382	2.123	30	40	HEEB	
C=CCNC(SCC(=O)c1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O	6083189	AAQHXALAIKCMIZ-UHFFFAOYSA-N	407.879	2.294	30	40	HEEB	
COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1	10021417	DYUMWTGMJHDADL-MVHAPSEQSA-N	412.358	2.133	30	40	HEEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1N1CCCCC1	12421109	YIBNAUXGSHYGKP-UHFFFAOYSA-N	402.476	2.224	30	40	HEEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2	44973973	KZNQCMKIKZPKJU-MRXNPFEDSA-N	409.442	2.486	30	40	HEEB	
C=CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(N)(=O)=O)ccc21	100874819	WZKNYAYIWRJSHV-ZPHPHTNESA-N	418.456	2.186	30	40	HEEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)O	409404052	JXMRXYCSPOPTGT-MWDDYTRKSA-N	418.833	2.343	30	40	HEEB	
COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](Oc3cc(C#N)ccn3)C2)cc1	575611582	DFZUACWTTGXAJP-MRXNPFEDSA-N	416.459	2.364	30	40	HEEB	
C/N=C1\S/C(=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C(=O)N1C	5894224	PGISIBNMODTSEW-FBPBHIITSA-N	404.517	2.273	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	36638719	KPMSVASSEQRABK-FQRZYHGUSA-N	412.533	2.351	30	40	HEEB	
O=C1C=CC=C/C1=C/Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12	100487568	YWRFBXPQBUKIHP-KTKRTIGZSA-N	423.424	2.030	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	608041	LRJOMUJRLNCICJ-RJKHXGPOSA-N	402.487	2.128	30	40	HEEB	
COc1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1OC	2093993	LOEJVNJEUIDEDU-AZCDICLMSA-N	418.453	2.315	30	40	HEEB	
CC(=O)Nc1ccc(/C(C)=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1	16137223	IIUWXYBLVVAVPL-CVKSISIWSA-N	424.509	2.103	30	40	HEEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccccc1S(=O)(=O)N(C)C	21634583	XWRDVCJXNYWTLX-UHFFFAOYSA-N	412.471	2.431	30	40	HEEB	
CN1/C(=C\C(=O)COC(=O)c2sccc2S(N)(=O)=O)C(C)(C)c2ccccc21	32858489	GFGKOTUJAPUBSG-YBEGLDIGSA-N	420.512	2.433	30	40	HEEB	
CCCCc1nnc(/N=C(\O)CNC(=O)N2CCN(c3ccccn3)CC2)s1	49546136	JTAWKKJMCUZLTN-UHFFFAOYSA-N	403.512	2.396	30	40	HEEB	
CCN(CC)c1ccc(/C=N/Nc2nc(OC)nc(N3CCOCC3)n2)c(OC)c1	408718347	LPOUYCRJSLMBQZ-KGENOOAVSA-N	415.498	2.018	30	40	HEEB	
Cc1nn(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c(C#N)c1C	7104341	HLQGNOSBJWJIAB-UHFFFAOYSA-N	419.407	2.099	30	40	HEEB	
O=S(=O)(c1cccc(/N=C(\O)c2cc(N3CCOCC3)ccn2)c1)N1CCCC1	23845888	XFLMXBIIPRWRME-UHFFFAOYSA-N	416.503	2.339	30	40	HEEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(C)n3-c3ccccc3)CC2)o1	31917231	ATORZFWSVWQHHG-UHFFFAOYSA-N	423.502	2.185	30	40	HEEB	
CCOC(=O)[C@]1(C)C(C(=O)C(=O)O)=C(Nc2ccccc2)C(=O)N1c1ccccc1	100269920	YXILXMSHIRYVQV-QFIPXVFZSA-N	408.410	2.375	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118917817	IXQXTLBVUAXXNT-QPOWZDAFSA-N	422.493	2.300	30	40	HEEB	
NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)NCc3ccco3)cc2)cc1	408806987	JRAXKTXXNFNKQO-UUYOSTAYSA-N	413.455	2.373	30	40	HEEB	
CCOC(=O)C1=C(C)N/C(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)C1=O	409183698	DCBMTHTYWCDPBT-GZTJUZNOSA-N	416.455	2.108	30	40	HEEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1	409407746	OALSZMMJBZTHOG-WTTBSCSTSA-N	406.192	2.204	30	40	HEEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(=O)NC1CCCCC1	5813097	GJKZMHCEWWXXNB-CYBMUJFWSA-N	400.435	2.243	30	40	HEEB	
Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(C#N)cc1	11906467	FZKXRBKCVOTOQU-UHFFFAOYSA-N	419.484	2.042	30	40	HEEB	
CN(Cc1ccc(Br)cc1)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O	19229799	KXQVLSCKCJQZJN-UHFFFAOYSA-N	405.208	2.049	30	40	HEEB	
Cc1nsc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)n1	1889131826	YABWSBPXSQTEEI-UHFFFAOYSA-N	412.563	2.053	30	40	HEEB	
COC(=O)[C@@]1([C@H](C(=O)c2ccccc2)c2ccccc2)N=C(S)NC(=O)[C@@H]1C#N	6384951	CXYWXJGJEYOAPJ-CKJXQJPGSA-N	407.451	2.120	30	40	HEEB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1(C#N)CCCC1)n2CCC	25054530	MPTXRFUPCLNCDS-UHFFFAOYSA-N	401.467	2.224	30	40	HEEB	
Cc1ccc(F)cc1/C(O)=N/S(=O)(=O)CCS(=O)(=O)c1ccc(F)cc1	78989131	MTPSPLSWNWWNJD-UHFFFAOYSA-N	403.428	2.382	30	40	HEEB	
CCCCOc1cccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310486	FEMOJASYVQWWLF-SJTPKYKMSA-N	407.517	2.381	30	40	HEEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C=O)[C@]1(O)C[C@H](O)[C@H]2c1ccc(=O)oc1	118927073	GJMVUWVCQBSDQU-DPTVHUHQSA-N	414.498	2.312	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@]2(O)[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253617613	YMEARCSRSRFMKW-DEKZOMOFSA-N	404.503	2.497	30	40	HEEB	
COCc1cc(/C=N\n2cnnc2SCn2ccc(C(=O)OC)n2)ccc1OC	2733839	ODFMWJMTERDWKP-UKWGHVSLSA-N	416.463	2.048	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	3882056	PLBHSZGDDKCEHR-WDKYIQGNSA-N	416.514	2.374	30	40	HEEB	
CC(=O)N1CCCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CC1	19017656	VWMOIXJHBZZHSH-UHFFFAOYSA-N	413.481	2.362	30	40	HEEB	
COc1ccc(C(=O)[C@H]2[C@]3(C#N)C(N)=NC(ON=C(C)C)(ON=C(C)C)[C@]23C#N)cc1	35323495	VIVHBVHMYYNJPX-DFQSSKMNSA-N	422.445	2.377	30	40	HEEB	
COC(=O)C(OC)(OC)[C@@H](c1ccccc1)[C@H](C#N)S(=O)(=O)c1ccccc1	4568247	LYTRYNVUFFFQFT-ROUUACIJSA-N	403.456	2.298	30	40	HEEB	
NC1=C(c2ccccc2)C(=O)CN1c1cccc(S(=O)(=O)NCc2ccco2)c1	5523390	NVQAKMDFKOUQJT-UHFFFAOYSA-N	409.467	2.475	30	40	HEEB	
C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2c(F)cccc2Cl)n(C)c1=O	8706261	DSKSMHSJNJEWFK-UHFFFAOYSA-N	416.844	2.271	30	40	HEEB	
CN1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)CC1	12421097	CVIGMHAXMSAAAX-UHFFFAOYSA-N	415.519	2.140	30	40	HEEB	
CCCS(=O)(=O)N1CCC(=NOCC(=O)NCc2ccccc2Cl)CC1	32935618	OFFDDJYXSBMXEJ-UHFFFAOYSA-N	401.916	2.164	30	40	HEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1	225137058	XGLFYHZEYYCTSB-UHFFFAOYSA-N	423.520	2.239	30	40	HEEB	
C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1	225924557	SLAPIYTWILWSRA-UHFFFAOYSA-N	410.547	2.348	30	40	HEEB	
C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1	4811589	CEHLCZYUDBHVIG-MRXNPFEDSA-N	407.474	2.319	30	40	HEEB	
COc1ccc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	5377396	KKOPDIIOAFGKME-FWSWYPJWSA-N	412.533	2.351	30	40	HEEB	
CCN(CC)c1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c(O)c1	9186024	YPWDWFMINGBFAD-YBFXNURJSA-N	407.452	2.240	30	40	HEEB	
O=C1CCCC2=C1[C@H](c1cc(Br)ccc1O)c1c([nH]c(=O)[nH]c1=O)N2	18199490	HWRXXUHZVPCQGZ-LBPRGKRZSA-N	404.220	2.096	30	40	HEEB	
CCOC(=O)[C@H]1/C(=N\O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)c(OC)c1	105315465	ZNVQSMZKLSSQDP-WYLFJXSGSA-N	423.462	2.131	30	40	HEEB	
COCc1cc(C)nc(N/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)c1C#N	409011869	ORPLATAAKUUXCN-CFRMEGHHSA-N	423.473	2.092	30	40	HEEB	
Cc1nc(N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc(C(F)(F)F)n1	1888857249	UDAGTFSIZIDJNE-UHFFFAOYSA-N	411.472	2.040	30	40	HEEB	
CN1CCN(CC#CCOC2CCN(Cc3ccc(Br)o3)CC2)CC1	1889090377	XCPLDJBWMAIDSF-UHFFFAOYSA-N	410.356	2.274	30	40	HEEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)[C@H]3CC(=O)N(C4CC4)C3)CCCCC2)cn1	12219565	NDMYAQKWSKFJIM-SFHVURJKSA-N	408.502	2.222	30	40	HEEB	
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1	12637828	QJOWMHRFRBWWOQ-VQHVLOKHSA-N	419.484	2.000	30	40	HEEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1	16741027	FWUHHICZHIGKPS-PDOPJTIDSA-N	403.323	2.379	30	40	HEEB	
C[C@@H](Sc1nnc(-c2cccs2)n1CC(N)=O)C(=O)Nc1ccccc1C#N	29628293	MVQPJFIABCRYQL-LLVKDONJSA-N	412.500	2.483	30	40	HEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC	32504190	JBTKMJXRSUCFTE-YVIKCKTCSA-N	412.533	2.351	30	40	HEEB	
N#CCCN(C(=O)COC(=O)c1ccccc1OCC(N)=O)c1cccc(Cl)c1	32889815	IQRUAHHPTUKJGK-UHFFFAOYSA-N	415.833	2.308	30	40	HEEB	
C#CCNC(=O)c1ccccc1NCC(=O)Nc1cc(Cl)ccc1-n1cncn1	40149503	LVLCOGOZLUVDKB-UHFFFAOYSA-N	408.849	2.334	30	40	HEEB	
N#CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409405251	NWEGTTOQXAERBE-GVAFMPQTSA-N	400.232	2.492	30	40	HEEB	
CC(C)C[C@H](NC(=O)C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)C(=O)O	4537270	KMFVNAXCEGHFLP-UEMJVNLNSA-N	416.503	2.279	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccncc1	6813952	UZVIOGAUXFJLJS-NHFXJNLRSA-N	407.470	2.226	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	13685110	XFEKKSJURRDLTE-UHFFFAOYSA-N	401.488	2.170	30	40	HEEB	
N#Cc1ccc([C@H](Nc2cnc(N3CCOCC3)c(Br)c2)C(N)=O)cc1	507522847	HRVXUSRXRFSIQK-INIZCTEOSA-N	416.279	2.191	30	40	HEEB	
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)N4CC(F)(F)C4)cs3)n2)C1	585293430	HGQXQTHOFNDTRV-GFCCVEGCSA-N	419.461	2.471	30	40	HEEB	
Cc1nc(Nc2nc(C(=O)N3CCCO3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585294133	OQJMGDWPAHAZOO-AWEZNQCLSA-N	413.507	2.466	30	40	HEEB	
Cc1nc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)cc(-n2cccn2)n1	1888890397	SNPDVROOUMJNEJ-UHFFFAOYSA-N	400.490	2.443	30	40	HEEB	
C=CCOc1cccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1	5060688	QDTMWOJBIZHUGO-UHFFFAOYSA-N	404.444	2.385	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)[C@@H]1CCCO1	5267448	IQCBCHUIIAGUEU-TYUDHVIVSA-N	414.936	2.116	30	40	HEEB	
CCOc1ccc(S(=O)(=O)N2CCN(/C(S)=N\Cc3ccco3)CC2)cc1	8694002	SSBNUOVRVQQJPC-UHFFFAOYSA-N	409.533	2.471	30	40	HEEB	
O=C(C[C@@H]1OC(=O)c2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	14128603	RSSBOGFFCZLMFS-KRWDZBQOSA-N	413.455	2.398	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101300893	VNYJXKZCQPWSMU-USHDUVECSA-N	416.908	2.196	30	40	HEEB	
C[C@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)C=O	504792969	FSUKXLYAUACFTB-SAHBXESOSA-N	408.441	2.050	30	40	HEEB	
CO/N=C/c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1	4049816	LSQOOZLDXMHVHS-XSFVSMFZSA-N	418.475	2.394	30	40	HEEB	
CC(C)(C)C(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(C#N)c4)n3)CO[C@H]12	8297381	JLRDDIGJNPZDPF-INDMIFKZSA-N	407.474	2.124	30	40	HEEB	biogenic,in-vitro
CS[C@]12C(=O)C[C@@]3(C)[C@@H](CC[C@@]3(O)C(=O)CO)[C@@H]1CCC1=CC(=O)CC[C@@]12C	12672150	MSEBSCSYBGIIJX-XIQOZJRESA-N	406.544	2.475	30	40	HEEB	in-vitro
Cc1cccc(C)c1N1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101309903	GJJDVBUUFFCHOY-FYLWIRDISA-N	410.517	2.160	30	40	HEEB	
N#Cc1cnc(N2CCN(c3ncnc4c3ncn4C[C@@H]3CCCO3)CC2)c(Cl)c1	1888910628	IBSJXIVQQKSPQT-HNNXBMFYSA-N	424.896	2.252	30	40	HEEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	5302799	NDXJOZLVYZKSRJ-GPASRXLFSA-N	402.497	2.367	30	40	HEEB	
COc1cc(OC)c(OC)cc1/C=N/NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	9097066	QDMRIIZTRHAPEX-VCHYOVAHSA-N	409.420	2.241	30	40	HEEB	
CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1c(C#N)cnn1C	14240056	KQYLQPCSXUUKHB-AWEZNQCLSA-N	404.268	2.447	30	40	HEEB	
COc1ccc(-c2n[nH]cc2/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	17089541	JQFSENDAMWXJTQ-CIAFOILYSA-N	413.459	2.356	30	40	HEEB	
C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(O)cc(OC)c(O)c1C)C2	31164972	XLOJLWAYOTYURW-NZRBFCARSA-N	416.426	2.451	30	40	HEEB	biogenic,in-vitro
C#CCOc1ccc(CN2CCC(c3nnsc3S(C)(=O)=O)CC2)cc1OC	72392481	QOJFVXBHTKTECB-UHFFFAOYSA-N	421.544	2.342	30	40	HEEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cccs1	102548306	MOGMPXUYNYLWCM-IBOXJLQUSA-N	418.427	2.087	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	253499844	PLBHSZGDDKCEHR-FYUCUGLASA-N	416.514	2.374	30	40	HEEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	408819652	YIUAVSDZELKGBO-LDADJPATSA-N	406.394	2.382	30	40	HEEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O	409088087	FCBMCNFBCQUILJ-UVTDQMKNSA-N	419.455	2.196	30	40	HEEB	
COc1cc([C@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)ccc1OCc1ccncc1	603868995	OZKWKQBIFXPLQR-AWEZNQCLSA-N	421.457	2.111	30	40	HEEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	5396700	JCHGXFVVQCSPFO-PCXBOJNVSA-N	410.517	2.058	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1ccncc1	6188229	OYXUJDCRFCJWRS-GHNGSUTGSA-N	413.499	2.287	30	40	HEEB	
N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(C(=O)N4CCCC4)C3)CC2)cc1	46874020	BEEWUOGIDUUAOU-OAQYLSRUSA-N	409.534	2.130	30	40	HEEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/Nc1ccc([N+](=O)[O-])cn1	408740089	DFDVCDWQSQERQH-KEGHGJGQSA-N	418.822	2.105	30	40	HEEB	
Cc1cc(C)nc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)n1	1889138921	KJSCKXILWCUMDE-UHFFFAOYSA-N	420.561	2.299	30	40	HEEB	
CC(=O)NCc1ccc(S(=O)(=O)N/N=C/c2ccc(Br)cc2)cc1	3204205	FVAAOBODBZBKPI-YBFXNURJSA-N	410.293	2.398	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)cc1)c1ccccc1	20028363	UGFIWYJCCQLTSL-HXUWFJFHSA-N	408.454	2.303	30	40	HEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	101315917	QZVYFFIFPJDNMQ-DRYFDLRVSA-N	409.316	2.241	30	40	HEEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1	12761829	MPAAAIOZBHLVAP-UONOGXRCSA-N	406.533	2.486	30	40	HEEB	
N#Cc1ccccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1	17088858	HASYTIXAYOTNRQ-UHFFFAOYSA-N	411.443	2.430	30	40	HEEB	
Cc1nc(CN2CCN(C)C(=O)C23CCN(C(=O)c2cccc(C#N)c2)CC3)cs1	96230306	HWJAPTYFJUANJR-UHFFFAOYSA-N	423.542	2.272	30	40	HEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2CCc1ccccc1	96306630	WMTHUPFRJRAFMG-YDZHTSKRSA-N	406.421	2.251	30	40	HEEB	
C[C@@H]1c2nc(C(=O)NCc3cccnc3)cn2CCN1C(=O)c1cccc(C#N)c1	585096489	PZWULYLVMYRHHE-OAHLLOKOSA-N	400.442	2.297	30	40	HEEB	
N#Cc1ccc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)cn1	1889149324	XXYCDLHZHMCZEI-UHFFFAOYSA-N	416.529	2.159	30	40	HEEB	
COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	5936988	AMUAVRBCOMGXPW-UHFFFAOYSA-N	413.499	2.033	30	40	HEEB	
Cc1cc(C)c(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	6498697	DMTKUPITYDFFGU-TWQPLMFFSA-N	424.544	2.468	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)C1CC1	8994067	OBISCSJIDFQQOQ-OJVXUPTESA-N	415.334	2.461	30	40	HEEB	
CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2)ccc1Cl	9403569	PWYCHGLEYUGRCR-UHFFFAOYSA-N	421.862	2.257	30	40	HEEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc2c(c1)OCO2	11692247	NKDWEXWVDFDQCK-WVZWPQFDSA-N	402.410	2.026	30	40	HEEB	
C=CCNC(=O)[C@@H](C)OC(=O)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C	39995775	DUECSHSJYIUGLW-IAQYHMDHSA-N	411.842	2.237	30	40	HEEB	
CC(=O)[C@](C#N)(CC(=O)N[C@H]1CCS(=O)(=O)C1)c1c(Cl)cccc1Cl	40155620	KQYKTESSYCWANR-MEDUHNTESA-N	403.287	2.037	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1ccco1	102877715	TXEXGMVXVPBTBX-GROYHEBESA-N	402.472	2.485	30	40	HEEB	
COc1ccc(CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1F	9222570	QZUULTMYFHGZLT-QFIPXVFZSA-N	424.432	2.132	30	40	HEEB	
COc1cccc(NC(=O)CN(C)C(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1	14068005	LNNHLQLLBBQCDZ-UHFFFAOYSA-N	407.474	2.275	30	40	HEEB	
COC(=O)COc1ccccc1[C@@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CC(C)(C)C2	818765	PVBVETUIOYGSQI-KRWDZBQOSA-N	415.442	2.339	30	40	HEEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	5516513	UFGDQHXIXLCPJD-VLCBPTRESA-N	416.908	2.115	30	40	HEEB	
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(O)c1)c1cccs1	9409650	KZCNZQHBMCBWKP-LRDDRELGSA-N	419.480	2.219	30	40	HEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	15639246	BPHFZNDURFKDNO-INIZCTEOSA-N	422.485	2.344	30	40	HEEB	
CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O	6221650	XNESCPDIITUWFX-UHFFFAOYSA-N	407.430	2.231	30	40	HEEB	
O=C1COc2ccc(/C(O)=N/S(=O)(=O)c3ccccc3Br)cc2N1	48609726	VWWFHWWQYUALEZ-UHFFFAOYSA-N	411.233	2.474	30	40	HEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	101314497	OGIDRBSEXLGHBH-OXLCNLPBSA-N	409.316	2.241	30	40	HEEB	
CC(=O)OC[C@@H](O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118917810	VUUVQSSKKHJUHI-AAZVSSJSSA-N	406.519	2.144	30	40	HEEB	
CN(C)CCNc1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N	12421086	RRELGDMALUOHHY-UHFFFAOYSA-N	403.508	2.361	30	40	HEEB	
CN(CC(=O)N1CCC(c2ccc(O)cc2)CC1)S(=O)(=O)c1ccc(C#N)cc1	32909594	QVBJJGCMFAXZDO-UHFFFAOYSA-N	413.499	2.291	30	40	HEEB	
C#CCOc1ccc(Br)cc1/C=C1/C(=O)N(CC(=O)OC)C(=S)N1C	409209567	CNDKMRNJKZCDCL-LCYFTJDESA-N	423.288	2.034	30	40	HEEB	
CCOC(=O)[C@H]1[C@@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)/C(=N\O)C[C@]1(C)O	4466773	DGWIJMWFTDFEFR-VHXUKJKESA-N	406.479	2.180	30	40	HEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1O)n2CCCc1ccccc1	4730115	CPQCLDJXBAJNCY-OEAKJJBVSA-N	418.457	2.208	30	40	HEEB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1ccccc1C#N	11067766	UUGOMPJBDIOBQG-HNNXBMFYSA-N	405.458	2.192	30	40	HEEB	
NC1=C(c2nc(-c3ccc(F)cc3)cs2)C(=O)CN1CCCN1CCOCC1	25355383	COPGRHCEBPUZKB-UHFFFAOYSA-N	402.495	2.184	30	40	HEEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507849	XPSCBTOPZSQHHN-UVXWHEEHSA-N	424.544	2.449	30	40	HEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1	5045395	HLBIGFNDTZVHOL-FQEVSTJZSA-N	423.469	2.001	30	40	HEEB	
N#Cc1cn(C2CC2)c(=O)n(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)c1=O	12974888	QQXSZNSTNBNIRT-HXUWFJFHSA-N	403.438	2.323	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1ccco1	20065555	YRMKDUIOLOPHCN-LJQANCHMSA-N	412.442	2.286	30	40	HEEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1CCC2	20646633	PLKXBRRIFFGMEP-UHFFFAOYSA-N	421.501	2.123	30	40	HEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1	25069930	VHRMVSTWGKAAGM-UHFFFAOYSA-N	415.457	2.046	30	40	HEEB	
O=C(NC/C(O)=N/c1nc(C(F)(F)F)n[nH]1)N1CCN(c2ccc(F)cc2)CC1	71285653	HYHUWIRYJNWUJT-UHFFFAOYSA-N	415.351	2.082	30	40	HEEB	
Cc1cccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	3354876	OODSTTNPGVXVHT-UHFFFAOYSA-N	413.499	2.169	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1Br)C1=C(CCCC1=O)N2	4279355	OURPFNBWBBPBGV-CQSZACIVSA-N	416.275	2.411	30	40	HEEB	
Cc1c(C(=O)OCC(=O)NC2(C#N)CCCCC2)sc2nc3n(c(=O)c12)CCC3	5246859	QNYAOJIXXQYBQZ-UHFFFAOYSA-N	414.487	2.212	30	40	HEEB	
C=CCN1C(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cc2C1=O	15198219	YZTKYQPJCZLUHL-ZDUSSCGKSA-N	412.467	2.363	30	40	HEEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)o1	20219253	SBZVSXCOWOHGNI-LJQANCHMSA-N	412.442	2.499	30	40	HEEB	
C=CCc1ccccc1OC[C@@H](O)CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1	32899637	ZPGIILWHOCAGRU-MOPGFXCFSA-N	405.516	2.437	30	40	HEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	102871896	WGCAIBSULWKLMI-WOOAAIBNSA-N	411.410	2.232	30	40	HEEB	
COc1ccc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1Cl	206606058	FXPDYQXUXGPKJS-UHFFFAOYSA-N	421.910	2.205	30	40	HEEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ncnc4cnccc34)CC2)CC1	2081045620	OZNGMNBOLYLNTQ-UHFFFAOYSA-N	408.550	2.040	30	40	HEEB	
CC(C)(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	5345036	SAGMKNGGBFZGNO-LCBFAQGQSA-N	410.517	2.453	30	40	HEEB	
COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	13135614	SPTLSWGCVONJKD-LGCYAQKOSA-N	410.561	2.381	30	40	HEEB	
CN(CC(=O)NCCSCc1ccccc1C#N)S(=O)(=O)c1ccc(F)cc1	14197023	YGIGLMHZXOKMQE-UHFFFAOYSA-N	421.519	2.367	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)[C@@H]1CCCO1	15894550	NPHLZQYLUFJOGH-DLPRYXMGSA-N	418.899	2.260	30	40	HEEB	
CCOC(=O)[C@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1OC	409403293	HWDMVPDHWVDQSS-TZUPDSNESA-N	412.442	2.167	30	40	HEEB	
Cc1cc(Nc2nc(C(=O)N3CCCO3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585294007	MTQXCFXXHLARQU-CQSZACIVSA-N	413.507	2.466	30	40	HEEB	
CN(c1ccc(OCC(=O)/N=C2/NCCS2)cc1)S(=O)(=O)c1ccc(F)cc1	3289736	WJIPXZXUFHKYIY-UHFFFAOYSA-N	423.491	2.249	30	40	HEEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409354377	DLCQCFNEOHSPFW-CYBMUJFWSA-N	411.414	2.323	30	40	HEEB	
Cc1c(Cl)cccc1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	5516364	RBYJRFYESXUGLA-BFESSNOMSA-N	416.908	2.115	30	40	HEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl	7988714	IFOIZVLJNVDHNX-UHFFFAOYSA-N	407.879	2.492	30	40	HEEB	
C#CCN(CC(F)(F)F)C(=O)[C@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1	48276895	KGEHHOAFQJGOEU-LBPRGKRZSA-N	414.380	2.089	30	40	HEEB	
C=CCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1	3522128	XRZISWPAYQUIRO-MRXNPFEDSA-N	420.560	2.259	30	40	HEEB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)NC2(C#Cc3nccs3)CCCCC2)C1=O	12220910	PCMINYDXIODQID-IBGZPJMESA-N	400.504	2.034	30	40	HEEB	
CCOC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1	13655050	SNJFSMNGDFBMIO-UHFFFAOYSA-N	404.470	2.321	30	40	HEEB	
COc1ccc(/C(N)=N/OC(=O)CCNC(=O)c2ccccc2Br)cc1	40227670	DCRMDYDREZZPQS-UHFFFAOYSA-N	420.263	2.441	30	40	HEEB	
O=C1/C(=N/NC(=S)Nc2ccc(F)cc2)c2ccccc2N1CN1CCOCC1	101115377	QKAQDEPRCUFLIO-PTGBLXJZSA-N	413.478	2.153	30	40	HEEB	
CCN1C(=O)/C(=N\NS(=O)(=O)c2ccc(Br)cc2)c2ccccc21	102980236	HLICKZXHGFOAAW-SDXDJHTJSA-N	408.277	2.498	30	40	HEEB	
CC(C)=NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1	575424689	VOQLWUBZUZKJBK-GFCCVEGCSA-N	409.327	2.023	30	40	HEEB	
Cc1nnc(=O)[nH]c1N/N=C/c1cc(Br)cc(Br)c1O	3947096	DDIOHSWBQXZHTQ-LNKIKWGQSA-N	403.034	2.150	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309689	YFEZECGXTFWDPY-KJXGFRPXSA-N	420.556	2.351	30	40	HEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1	104204035	LFGXJKXMLLVNTK-YDJIHCHBSA-N	407.470	2.144	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102865390	KBZPRXWZAJYYRS-SELCWUDQSA-N	412.398	2.408	30	40	HEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1	10968741	DXVMHHJYEDHEEK-ZDUSSCGKSA-N	401.488	2.077	30	40	HEEB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC#Cc1ccccc1	32899007	OHTRMJQBTCOXCS-GOSISDBHSA-N	420.531	2.394	30	40	HEEB	
COc1ccc(CCN2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302797	SPTLSWGCVONJKD-ZNWLFMFGSA-N	410.561	2.381	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(OC)cc1	102002692	DBYOIXJDEDKIPS-IWQHBPENSA-N	402.443	2.193	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccn1)c1ccc(Cl)cc1	6447025	QQJUVXUHEMRUQS-KRWDZBQOSA-N	402.834	2.322	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](Cc3nc(-c4cnccn4)no3)C2)cc1	217854527	CBZWEOUWMJSAGL-HNNXBMFYSA-N	410.459	2.042	30	40	HEEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O	409123395	GTXOCRDLFFCJOE-YRNVUSSQSA-N	414.199	2.387	30	40	HEEB	
CCCCCCn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	6149669	OJNZODOKCRRGCR-UDWIEESQSA-N	413.438	2.358	30	40	HEEB	
C#CCOc1ccc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)cc1OC	19550155	NXAVZFDWCNWNPT-HNNXBMFYSA-N	421.544	2.342	30	40	HEEB	
C/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(C)o1	33731099	QMXWCCUAQLVQKN-AQTBWJFISA-N	408.436	2.353	30	40	HEEB	
Cc1c(Cl)cccc1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	5516365	RBYJRFYESXUGLA-VHLXVWNNSA-N	416.908	2.115	30	40	HEEB	
C=C(C)CN1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3ccc(OC)cc23)CC1	36370069	GDWBQPZDPJHWJQ-OAQYLSRUSA-N	415.490	2.444	30	40	HEEB	biogenic
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)C2CCN(CC(F)(F)F)CC2)CC1	40154088	KAGXGHFWLFBUNB-UHFFFAOYSA-N	411.428	2.347	30	40	HEEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)n[nH]c2C)C(=O)C(=O)N1CCCN(C)C	102750639	APCBWIOSNCEMBP-LFVOPCPISA-N	412.490	2.409	30	40	HEEB	
Cc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	5163352	DQHXMXIIVVTDGD-CPNJWEJPSA-N	404.448	2.370	30	40	HEEB	
COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1-c1[nH]nc2c1CCC2	9009239	XUZGIJOJIPNNBW-DJKKODMXSA-N	400.464	2.354	30	40	HEEB	
Cc1ccc(S(=O)(=O)/N=C(\NCCc2cnc[nH]2)Nc2nc(C)cc(C)n2)cc1	14729892	KJPMKGPMULPXQP-UHFFFAOYSA-N	413.507	2.114	30	40	HEEB	
C#CCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc([N+](=O)[O-])ccc21	101041743	UULRUHJYGBFJPB-HNENSFHCSA-N	415.452	2.389	30	40	HEEB	
CCOC(=O)c1n[nH]cc1CN1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	585295011	XZXULCDRIZYALY-SFHVURJKSA-N	418.461	2.724	30	40	HEEB	
CCNC(=O)COc1ccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc1OC	3576275	FAVHZMRAUYNCND-WSDLNYQXSA-N	419.503	2.139	30	40	HEEB	
CS[C@]12C(=O)C[C@@]3(C)[C@@H](CC[C@]3(O)C(=O)CO)[C@@H]1CCC1=CC(=O)CC[C@@]12C	4887110	MSEBSCSYBGIIJX-VWCSCAALSA-N	406.544	2.475	30	40	HEEB	in-vitro
N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1	6237308	DEQYDXIOZKOTRX-XNTDXEJSSA-N	411.483	2.082	30	40	HEEB	
Cc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1	6675256	BIMJDIARKFDONO-CPNJWEJPSA-N	404.448	2.370	30	40	HEEB	
C=CCn1c(C)cc(C(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)c1C	40002645	VRFXKUBEKKDOOD-UHFFFAOYSA-N	400.567	2.494	30	40	HEEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	101061331	KLODGXDOIPQICJ-XUMKSBJFSA-N	407.286	2.210	30	40	HEEB	
C=CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12	5434065	WALDXYBVNJPWCW-BSDSXHPESA-N	400.410	2.142	30	40	HEEB	biogenic,in-vitro
O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2F)C(C(F)(F)F)(C(F)(F)F)N1	8445428	LWXLHBOXVJLIFB-UHFFFAOYSA-N	412.221	2.120	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)[C@@H]1CCCO1	17967322	JZKSOGPAQKMPAQ-ALTPTNCPSA-N	400.909	2.120	30	40	HEEB	
CCOC(=O)/C(=N/Nc1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1	85397595	FUCBHKSKNRSQCY-MNDPQUGUSA-N	407.404	2.366	30	40	HEEB	
COc1nc(N/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)nc(N2CCOCC2)n1	408718227	CRJJHAJUQJICGL-CIAFOILYSA-N	424.417	2.121	30	40	HEEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O	409080933	OJAXNWPMDKNKRW-LCYFTJDESA-N	407.444	2.367	30	40	HEEB	
C[C@H](C(=O)OCC(=O)Nc1c(C#N)oc2ccccc12)N1C(=O)c2ccccc2C1=O	9284012	REVMHGAVEQRCIO-GFCCVEGCSA-N	417.377	2.471	30	40	HEEB	
N#CCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	25425361	ZDOIMHJYAOZSRG-UHFFFAOYSA-N	406.442	2.225	30	40	HEEB	
CC(C)n1cc(C#N)c(NS(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)n1	79103040	HPMJSPDPDZFXHK-UHFFFAOYSA-N	415.397	2.429	30	40	HEEB	
C[C@H](NC1=CC(=O)C(N[C@@H](C)[C@H](O)c2ccccc2)=CC1=O)[C@@H](O)c1ccccc1	104309017	FUKRUPBHVFHBLV-FLBGIQCYSA-N	406.482	2.329	30	40	HEEB	
C=C(C)CN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(CC(=C)C)c(=O)n1C	5148233	VKBFWPPZGFKTGP-UHFFFAOYSA-N	422.464	2.412	30	40	HEEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1	5323577	KLPLRHOHCVEVGV-QPEQGOCJSA-N	409.316	2.241	30	40	HEEB	
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(C(=O)O)cc1	408965295	VJGQKTZEFCQGDH-VANRSCEPSA-N	411.439	2.483	30	40	HEEB	
CCOC(=O)/C(=C\c1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	6612618	CNRMSZNOZXMQHG-ATVHPVEESA-N	413.451	2.355	30	40	HEEB	
N#CCCN(C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccc(F)cc1	6619698	JEQVTUYAUQSVIZ-UHFFFAOYSA-N	408.389	2.095	30	40	HEEB	
N#CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	17368310	YFEQEAKZSMBMFP-UHFFFAOYSA-N	413.499	2.345	30	40	HEEB	
Cc1nn(C)c2ncc(C(=O)N3CCN(c4oc(-c5ccco5)nc4C#N)CC3)cc12	40080512	SQYWUIOZMIQNQC-UHFFFAOYSA-N	417.429	2.359	30	40	HEEB	
C#CCN(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O	60163516	UPDFRGCNPYAKLQ-HSZRJFAPSA-N	405.429	2.181	30	40	HEEB	
Cc1cccc(-n2c(=O)/c(=C/c3cnn(C)c3)s/c2=C(/C#N)C(=O)C(C)(C)C)c1C	96940712	VBSZOFBCQHOTRB-PGMSJUFYSA-N	420.538	2.368	30	40	HEEB	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	20568847	JQNSLMGSALATBU-LJQANCHMSA-N	413.430	2.127	30	40	HEEB	
CC1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)CC1	36627693	VWRMSEWZRZOUES-UHFFFAOYSA-N	416.503	2.470	30	40	HEEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(CC)cc3)NC(=O)N2)CC1	67286595	BJTQIYDZDLBKCO-NRFANRHFSA-N	412.534	2.224	30	40	HEEB	
CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCC(N)=O)c(OC)c3)C2=O)s1	106371185	MFRRZAQHKQQZBI-IAPGTEHVSA-N	418.500	2.391	30	40	HEEB	
COC(=O)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc2)cc1	5840487	ZDSKLIQGVZUEHO-YFTXEMMHSA-N	417.439	2.121	30	40	HEEB	
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	224845706	BDDIAMYCWDPOAP-UHFFFAOYSA-N	419.455	2.391	30	40	HEEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2	9242781	WEBFNEUHFTYPDQ-UCPXIFCCSA-N	424.544	2.495	30	40	HEEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	9243812	WEBFNEUHFTYPDQ-FMBJTNBESA-N	424.544	2.495	30	40	HEEB	
COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1OC	20237201	KMLKJVGGFBGLTN-UHFFFAOYSA-N	403.460	2.175	30	40	HEEB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(C#N)cc1)SCC(=O)N2	31809782	XVHBGKGDPYFRMV-MRXNPFEDSA-N	402.443	2.493	30	40	HEEB	
C#CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(OC)ccc21	100875901	PERRSQPUMWBUFY-DQRAZIAOSA-N	405.435	2.068	30	40	HEEB	
N#Cc1ccc(C(=O)NCC(=O)NCc2cccc(NC(=O)c3ccco3)c2)cc1	58378251	FDKPRUSCQVRRJO-UHFFFAOYSA-N	402.410	2.450	30	40	HEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1	102754665	ABDSWSGIXPGTIJ-SELCWUDQSA-N	406.446	2.130	30	40	HEEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(Br)cc1	218198079	BKSAOELRMKFDTE-HEHGZKQESA-N	418.309	2.422	30	40	HEEB	
C=CCN(CC=C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O	5570289	FEPMYEIAAYFEMG-UHFFFAOYSA-N	408.410	2.433	30	40	HEEB	
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F	20065870	XYVUQWMUFCOVAS-INIZCTEOSA-N	400.318	2.397	30	40	HEEB	
Cn1c(Sc2ccc(/C=N/n3cnnc3)cc2[N+](=O)[O-])nc2ccccc2c1=O	59488557	ALXLIKHICJOADW-ZVBGSRNCSA-N	407.415	2.467	30	40	HEEB	
C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccccc1O	100575773	FWNHMCZOEGJSPI-OYKKKHCWSA-N	418.457	2.024	30	40	HEEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319244	ZZYQEJQLRAHGMG-JROKQLJMSA-N	420.560	2.356	30	40	HEEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)O	409365327	ZDAMLWGJRGLKNF-UHFFFAOYSA-N	409.398	2.185	30	40	HEEB	
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](CC(=O)NCCc3ccncc3)C2)c1	585095684	BKRHTBPPKZOHIY-NRFANRHFSA-N	414.469	2.096	30	40	HEEB	
NC(=S)N/N=C(\CCC(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)c1ccco1	5889149	BZTJGALBCUPEED-RGVLZGJSSA-N	403.420	2.369	30	40	HEEB	
N#CCCn1cc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)c(-c2ccc(F)cc2)n1	6648950	ILDKXBBDDDUATN-WYMPLXKRSA-N	402.389	2.488	30	40	HEEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(F)cc2)c(S(=O)(=O)N2CCOCC2)c1	7950872	GTCKVGPMEDCQCV-XDHOZWIPSA-N	408.411	2.201	30	40	HEEB	
CCOc1ccc(Br)cc1S(=O)(=O)/N=C(\O)C1=NN(C)C(=O)CC1	48455773	CHPLZPVQGXFJPQ-UHFFFAOYSA-N	418.269	2.101	30	40	HEEB	
CN1/C(=C\C(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C(C)(C)c2ccccc21	83817821	TUGWIOXNVGOYEJ-SYHQVDNTSA-N	422.481	2.361	30	40	HEEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	101316484	JCHGXFVVQCSPFO-GYXYWSMKSA-N	410.517	2.058	30	40	HEEB	
COc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)CC2	19182158	REWVMUAUVMMFHG-UHFFFAOYSA-N	409.471	2.101	30	40	HEEB	aggregator
COc1ccc(CCN2C[C@@H](C(=O)N[C@@H](C#N)Cc3ccccc3)CC2=O)cc1OC	95393753	PZRXPDYGOVXPKD-VQTJNVASSA-N	421.497	2.346	30	40	HEEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(N)=O)c1	409279838	IQKFHZJQWSCNTE-UHFFFAOYSA-N	415.247	2.214	30	40	HEEB	
CO/N=C/Cc1c(C#N)c(=O)ncn1CCNc1ncc(C(F)(F)F)cc1Cl	12950126	YICDITHPXZPREB-SOWFKZHZSA-N	414.775	2.469	30	40	HEEB	
Cc1cc(C)c(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	13115544	DMTKUPITYDFFGU-QSGFHZNJSA-N	424.544	2.468	30	40	HEEB	
C=C1C(=O)O[C@@H]2/C=C(\C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12)O3	100062510	NTACYUQODXBPIK-RWGGZIRGSA-N	416.426	2.097	30	40	HEEB	biogenic,in-vitro
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101318032	LSBSXXISBAPAEN-PAXQJZSFSA-N	410.517	2.453	30	40	HEEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	6658849	CPXXQVVSLVQVDT-WCFDQUBMSA-N	409.316	2.241	30	40	HEEB	
C=CCN1C(=O)C(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O	8312905	ATMCYXTWIGWPFI-QGZVFWFLSA-N	405.410	2.130	30	40	HEEB	
N#Cc1ccsc1NC(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	8825082	ZGKQICBSFZUEJX-UHFFFAOYSA-N	416.415	2.160	30	40	HEEB	
CCOC(=O)c1sc(N)c(C#N)c1Cn1c(S(C)(=O)=O)nc2ccccc21	23107126	YCYSMFODUSQWLL-UHFFFAOYSA-N	404.473	2.180	30	40	HEEB	
CC[C@]1(C)NC(=O)N(NC(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)C1=O	27870069	HWXWFTMCJUCXJH-HNNXBMFYSA-N	415.397	2.124	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1cccc(OC)c1	102002700	KEOWLTUSCBVXFY-IWQHBPENSA-N	402.443	2.193	30	40	HEEB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)c1	226860943	MYZKELYGYJVJME-UHFFFAOYSA-N	409.803	2.040	30	40	HEEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccccc1F	5163347	MVNDKHLUYYOLJI-XDHOZWIPSA-N	408.411	2.201	30	40	HEEB	
C=C(C)CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C	8704311	OZPKVUWATNIDDF-CQSZACIVSA-N	410.453	2.417	30	40	HEEB	
C=CCC(O)(CC=C)CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCN(C(C)C)CC3	57762035	IQGSNSDUFIUDAI-UHFFFAOYSA-N	424.545	2.276	30	40	HEEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)o1	104216132	SJWSTBBPJVWAPZ-GHNGSUTGSA-N	400.431	2.325	30	40	HEEB	
COC(=O)[C@]1(CC(=O)c2cc(Cl)ccc2Cl)N=C(S)NC(=O)[C@@H]1C#N	6385077	VQCYNLLMUDGJHG-BJOHPYRUSA-N	400.243	2.033	30	40	HEEB	
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	20568848	JQNSLMGSALATBU-IBGZPJMESA-N	413.430	2.127	30	40	HEEB	
C[C@H](NC1=CC(=O)C(N[C@@H](C)[C@H](O)c2ccccc2)=CC1=O)[C@H](O)c1ccccc1	102934981	FUKRUPBHVFHBLV-TWJSWXTQSA-N	406.482	2.329	30	40	HEEB	
CC(=O)N1CCN(CC#CCOC2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1	1889128293	ZHEBPBIKMQLXLF-UHFFFAOYSA-N	424.467	2.253	30	40	HEEB	
N#Cc1ccc(/C=C(/C(=O)O)c2ccc(S(=O)(=O)N3CCOCC3)s2)cc1	3247666	DLFSUDQSDBXORU-RVDMUPIBSA-N	404.469	2.266	30	40	HEEB	
N#CCC(=O)Nc1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc1	5259830	SWMVGYVFJHYMTP-UHFFFAOYSA-N	403.402	2.407	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)C1CC1	8995186	HLXYXWUBZSTMIV-OJVXUPTESA-N	415.334	2.461	30	40	HEEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccccc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102885730	XXPGXDOOUDWQJC-GHNGSUTGSA-N	412.398	2.025	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(Cn3cnc4ccccc4c3=O)CC2)cc1	1775972133	BROHSJKEBNOAGA-UHFFFAOYSA-N	408.483	2.369	30	40	HEEB	
CC(=O)c1cccc(NC(=O)C(=O)[C@H](c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1	17216095	POBPSTWMYMQFOL-KRWDZBQOSA-N	423.341	2.266	30	40	HEEB	
Cc1ccc(C)c(NC(=O)/C(=N\N)[C@@H](c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1	102982075	KKBXQEBGPSKLCL-YLPLVBRQSA-N	423.389	2.426	30	40	HEEB	
N#CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-]	409410140	ZIPUVQBABLNLKE-FCIDVOKBSA-N	400.778	2.292	30	40	HEEB	
N#Cc1cc2c(nc1N1CCC(N3CC(=O)N(c4ccccc4)C3=O)CC1)CCOC2	2298066443	KFOXHJPXQQNSCX-UHFFFAOYSA-N	417.469	2.464	30	40	HEEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl	5536373	QUMMMLKCJGUHIZ-APPDUMDISA-N	400.884	2.343	30	40	HEEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2C1=O	18219674	CTCKJTRNJQPDRR-MRXNPFEDSA-N	419.412	2.487	30	40	HEEB	
CC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	38206226	HDEDWNHZBWFQCB-JZYPGELDSA-N	404.503	2.352	30	40	HEEB	biogenic,in-vitro
N#Cc1nccnc1N1CCC(CNS(=O)(=O)Cc2ccccc2Cl)CC1	206605622	HTTAZGIRJDKTQL-UHFFFAOYSA-N	405.911	2.338	30	40	HEEB	
CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cccs2)CC1	20058299	DFRGWYNRLIVATH-SFQUDFHCSA-N	409.493	2.038	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1	102741809	KYYHIZXAKMDWGC-WOOAAIBNSA-N	403.442	2.449	30	40	HEEB	
O=C(ONC(=O)[C@@H]1[C@@H](C(=O)NOC(=O)c2ccccc2)[C@H]2C=C[C@H]1C2)c1ccccc1	102800463	GHODQHWTFMVZTK-VJANTYMQSA-N	420.421	2.201	30	40	HEEB	
COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)O	409354411	FAAHCMPTDCXHFD-UHFFFAOYSA-N	403.778	2.110	30	40	HEEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)OC)c(OCC)c1	409373900	WRSLHHYCQMOQJS-QGMBQPNBSA-N	418.313	2.218	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(N(CC)CC)cc1	6325588	GFWBBKGSXNQADS-KRWDZBQOSA-N	410.474	2.470	30	40	HEEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	9450550	CPHOCKDEGAQCIH-LSDAEQDQSA-N	419.406	2.100	30	40	HEEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(CCO)CC3)c(=O)oc2c1	13692866	NMESPCXPTNFAAS-UHFFFAOYSA-N	414.502	2.125	30	40	HEEB	
COc1ccc(/C=N/NC(=N)c2nc3ccccc3[n+]([O-])c2N)cc1Br	16226546	VFOJYTOPTFWVKB-ZVBGSRNCSA-N	415.251	2.171	30	40	HEEB	
COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(N3CCOCC3)[nH]c(=O)c21	20673871	CVJPDTXVHYMREI-QGZVFWFLSA-N	408.458	2.180	30	40	HEEB	
CCOC(=O)C1=CNc2c(C#N)cnn2[C@]1(C(=O)OCC)c1c[nH]c2ccccc12	1582610	VLRPJGCRCSUOGF-OAQYLSRUSA-N	405.414	2.415	30	40	HEEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cc2)C1	6382734	RPDYUBYWIGWREC-CHWSQXEVSA-N	412.475	2.072	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cnn(-c3ccccc3)c2)CC1	31295270	QFMTUNXZEBAXNR-UHFFFAOYSA-N	407.499	2.250	30	40	HEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)C1CC1	101075781	OBISCSJIDFQQOQ-LTUGMUNRSA-N	415.334	2.461	30	40	HEEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)s1	102486205	QXWZLAFTBKNSJP-IBOXJLQUSA-N	417.487	2.107	30	40	HEEB	
C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1	575424266	ULIOUCWQRGGEAX-CQSZACIVSA-N	408.339	2.203	30	40	HEEB	
C=CCNC(=S)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1	4622844	GZLXKFCQMMBADQ-UHFFFAOYSA-N	418.494	2.041	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1	9458536	DELBSMUBQUNDJC-MRXNPFEDSA-N	418.427	2.244	30	40	HEEB	
C=C(C)CN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3ccc(OC)cc23)CC1	36358156	DJHOLLANLZEQGN-FQEVSTJZSA-N	401.463	2.054	30	40	HEEB	
COc1cc(/C=N/c2c(C#N)[nH]c(=O)n(-c3ccccc3)c2=N)cc(OC)c1OC	100324977	KEUQRNZAEMPQJB-CKRLGVEJSA-N	405.414	2.293	30	40	HEEB	
C[N+]1(CCCNC2=CC(=O)C(NCCC[N+]3(C)CCCCC3)=CC2=O)CCCCC1	104088234	UGXDQSFTXPIJCV-UHFFFAOYSA-P	418.626	2.126	30	40	HEEB	
N#Cc1cc(CN2CC[C@]3(COCc4cnc(N5CCCC5=O)nc43)C2)ccc1F	247646417	KIMRHZKWGSFPMB-JOCHJYFZSA-N	407.449	2.288	30	40	HEEB	
COc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1	3359848	QTDBBMKAIASBMO-UXBLZVDNSA-N	410.426	2.479	30	40	HEEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	5322574	MLIRYUCBHVFGJI-IJWOGYJESA-N	409.316	2.241	30	40	HEEB	
O=C(CCCC(=O)OCC#CCN1CCCCC1)OCC#CCN1CCCCC1	5382550	KDRHJMIDMFKGPQ-UHFFFAOYSA-N	402.535	2.222	30	40	HEEB	
C=CCn1c(S[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C	21668548	MTKMZOJIBWSURV-KGLIPLIRSA-N	424.548	2.159	30	40	HEEB	
C=C(C)CN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C[C@@H]1CCCO1	23424626	RGUYYQHPCXTZBA-ZDUSSCGKSA-N	421.505	2.136	30	40	HEEB	
COc1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316302	FKEMSVVLGAYSFN-MHLBVLOLSA-N	400.909	2.360	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	118917784	ZOCUOMKMBMEYQV-BLONLQRCSA-N	420.477	2.221	30	40	HEEB	
N#Cc1c(N)n(CCNC(=O)c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12	2285056	PVCKFIQVVCTBAQ-UHFFFAOYSA-N	401.386	2.377	30	40	HEEB	
N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	3602011	YHUYKKVFQBFKHH-UHFFFAOYSA-N	419.890	2.124	30	40	HEEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	4428805	FOVFLADZRUACHW-VIQHNZTISA-N	414.476	2.097	30	40	HEEB	biogenic,in-vitro
O=C(OCC#CCSc1nnc(-c2ccncc2)o1)C1=C[C@@H]2C=CC=C[C@@H]2OC1=O	13479939	YUOBGOCQLVNGOI-RDJZCZTQSA-N	421.434	2.364	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cc1OC	20219440	YOBVWQDBPZDZRD-SFHVURJKSA-N	400.431	2.437	30	40	HEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1	102752908	IQBJXOHNGCTDKL-NHFXJNLRSA-N	424.501	2.171	30	40	HEEB	
CC(=O)c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(C#N)cc4)C3=O)CC2)cc1	215727065	GPECNXXZSRKJNO-OAQYLSRUSA-N	402.454	2.215	30	40	HEEB	
Cn1c(N2C[C@H]3CN(S(=O)(=O)c4ccc(C#N)cc4)C[C@H]3C2)nc2ccccc21	1888974319	UCWDMRZSLGKSFQ-CALCHBBNSA-N	407.499	2.202	30	40	HEEB	
COc1cccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1	11554893	CBGHXKZKNGULAF-UHFFFAOYSA-N	400.460	2.105	30	40	HEEB	
N#Cc1c(CCCNC(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)n[nH]c1N	12559564	DJTUZVQALPVIGK-CQSZACIVSA-N	404.883	2.069	30	40	HEEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c1	40050580	FJRAFSRJMGCIFN-UHFFFAOYSA-N	408.241	2.472	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccnc2)/C1=C(\O)c1cccs1	102514444	SLNLYZOHXRQTEY-SELCWUDQSA-N	413.499	2.287	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2cccc(Cl)c2)CC1	18038985	YXUMWAIXFODMEW-UHFFFAOYSA-N	419.890	2.124	30	40	HEEB	
COCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	31973760	GUHORTKLMDHPQL-HKOYGPOVSA-N	419.466	2.278	30	40	HEEB	
N#CCSc1nnc2n(CCC(=O)NC3CCCCC3)c(=O)c3ccccc3n12	33169982	BXWNSQUUTCEDJX-UHFFFAOYSA-N	410.503	2.499	30	40	HEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1	225079815	NZJKYAFJSYYFRP-UHFFFAOYSA-N	413.455	2.057	30	40	HEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2cc(OC)ccc2OC)n(C)c1=O	4945140	FNLOVNVSNVYDQO-UHFFFAOYSA-N	411.462	2.032	30	40	HEEB	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	19117516	WXBOVYMXTAKCCN-QFIPXVFZSA-N	419.529	2.403	30	40	HEEB	
NC(=O)c1ccccc1OCC#CCNS(=O)(=O)c1cccc(C(F)(F)F)c1	90743995	LPNFQTCZHZGTOT-UHFFFAOYSA-N	412.389	2.165	30	40	HEEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@]12C(=O)N(C)c1ccccc12	6732615	SKQYGQWFQUMZPF-HSZRJFAPSA-N	406.438	2.432	30	40	HEEB	
C#CCN1CCCC[C@@H]1C(=O)N1CCC(OCCCNC(=O)OC(C)(C)C)CC1	79013579	QQKKNYUSATXKQE-LJQANCHMSA-N	407.555	2.397	30	40	HEEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101309902	GJJDVBUUFFCHOY-RQQBIWEKSA-N	410.517	2.160	30	40	HEEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCC#N)C2=O)o1	107892776	ULRVQNUGNJNRCI-GXDHUFHOSA-N	411.370	2.070	30	40	HEEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cccc1OC	408530247	JSVAJFANBSZIHT-VBKFSLOCSA-N	418.471	2.155	30	40	HEEB	
COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1O[C@@H](C)C(=O)O	409405242	NSGPPFOZQFMTAP-WQFFQYHTSA-N	418.833	2.342	30	40	HEEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cccc(F)c1	5163348	RSEXNDIVHVCQAR-XDHOZWIPSA-N	408.411	2.201	30	40	HEEB	
O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1	8973210	KFYIOSVLWCQAIC-KTBYTZPXSA-N	423.469	2.375	30	40	HEEB	
N#Cc1cc(F)ccc1NC(=O)C[C@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O	71285595	LZRJVUKOQBBLNV-GENGVREBSA-N	412.812	2.157	30	40	HEEB	
CCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	101011804	BYUDUTQFDNJUSW-DXBBTUNJSA-N	406.628	2.200	30	40	HEEB	
O=S(=O)(N=C1NCN(CCC2=CCCCC2)CN1)c1cccc2nsnc12	40387476	GJEWPGKZOXQGJA-UHFFFAOYSA-N	406.537	2.036	30	40	HEEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(F)cc3)n2Cc2ccc(F)cc2)n(C)c1=O	96306628	FPEOUURVTVZUOH-BHGWPJFGSA-N	424.411	2.206	30	40	HEEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCO)cc1	96336448	IKDBFBYGZPHXNL-LJQANCHMSA-N	413.426	2.283	30	40	HEEB	
C=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21	1261519	IDZBBSQBMUIUBG-QFIPXVFZSA-N	412.442	2.058	30	40	HEEB	
O=S1(=O)N=C(N(CCO)/N=C/c2ccccc2Br)c2ccccc21	4705162	FEMGIUQQXNEPLH-WOJGMQOQSA-N	408.277	2.226	30	40	HEEB	
CC(C)(C)NC(=O)CCN(/N=C/c1cccnc1)C1=NS(=O)(=O)c2ccccc21	5837574	OBWOFEGZLJRJCQ-HYARGMPZSA-N	413.503	2.171	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(N(C)C)cc2)n2nnnc2N1	6897875	HNFKOIDBUPNTRZ-LJQANCHMSA-N	418.457	2.372	30	40	HEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3C/C=C/c2ccccc2)n(C)c1=O	8704270	RLDVFAJWIQTPER-DHZHZOJOSA-N	404.474	2.382	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1	9244084	GBWUMTBPUKLVEG-GOSISDBHSA-N	412.398	2.182	30	40	HEEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@H](CC(=O)Nc2ccc(F)c(Cl)c2)N1	71284718	NMLNWTZARSLBGL-GTQIFZCBSA-N	417.828	2.294	30	40	HEEB	
CSc1nc2c(c(N3CCN(c4nc5c(cc4C#N)COCC5)CC3)n1)CCC2	1888875769	HNQHGWAUUHVSDQ-UHFFFAOYSA-N	408.531	2.353	30	40	HEEB	
COc1ccc(N2C(=O)NC(=O)[C@H](/C=N/c3cc([N+](=O)[O-])ccc3OC)C2=O)cc1	9323962	RFHDSDRIWVFVKL-ANKPHQHTSA-N	412.358	2.214	30	40	HEEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCN1CCO[C@@H](c2ccccc2)C1	17178624	ZOELAEZHRCUWEY-LJQANCHMSA-N	412.877	2.340	30	40	HEEB	
C=CCNC(=S)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	21487125	QZAQMYVXMDUHLS-UHFFFAOYSA-N	408.527	2.114	30	40	HEEB	
Cc1csc([C@H](C#N)C(=O)CSc2nnc(N3CCOCC3)n2C2CC2)n1	22887279	GLGPWNJRRVGBIY-CYBMUJFWSA-N	404.521	2.183	30	40	HEEB	
C=CCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1	23082540	KFLYDWLPKIAOTC-UHFFFAOYSA-N	419.503	2.393	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)[C@H]1CCCO1	105349072	IQCBCHUIIAGUEU-AOWHTPGVSA-N	414.936	2.116	30	40	HEEB	
CCOC(=O)CCCOc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2	71282738	PPQOWEJYOUIBDU-UHFFFAOYSA-N	403.479	2.363	30	40	HEEB	
C#CCN1CCN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CC=C)CC1	72312917	FYYARXABPQUHEH-UHFFFAOYSA-N	416.934	2.105	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1ccncc1	102750309	OYXUJDCRFCJWRS-SELCWUDQSA-N	413.499	2.287	30	40	HEEB	
N#Cc1ccc(NCC(=O)N[C@H]2CCC[C@H]2NC(=O)CNc2ccc(C#N)cc2)cc1	590336089	YZYLHPHBGXGYBI-OYRHEFFESA-N	416.485	2.107	30	40	HEEB	
COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S	5066194	IBHVEVFPYPAQNT-GDNBJRDFSA-N	418.544	2.013	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)c1ccccc1	9410301	GTOKUFFJVVAUCD-UCPXIFCCSA-N	416.480	2.331	30	40	HEEB	
C[C@@H](NC(=O)c1cccs1)C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N	32827953	WHDZFFOJDCBJQL-CQSZACIVSA-N	422.514	2.255	30	40	HEEB	
O=C(C[C@H]1NC(N/N=C/c2ccc(F)cc2)=NC1=O)Nc1ccccc1OC(F)F	71288845	JTWACQJNUSBICD-LOLZCCBGSA-N	419.363	2.234	30	40	HEEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Cl)c1OCC(=O)O	105410499	XGVOVZFIRCEVMS-SQURZHHMSA-N	418.833	2.343	30	40	HEEB	
C=CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1	5441494	BQWFDAYATWZAAQ-UHFFFAOYSA-N	419.478	2.277	30	40	HEEB	
C=CCn1c(N2CCC(C(=O)NCCCN3CCOCC3)CC2)nc2ccccc21	12116477	CFUIVEKOAHTOQH-UHFFFAOYSA-N	411.550	2.277	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC	245228920	JBTKMJXRSUCFTE-WOQOUEKTSA-N	412.533	2.351	30	40	HEEB	
Cc1nnc(CN2C[C@@]3(F)CN(Cc4c[nH]c5ccc(C#N)cc45)C[C@@]3(F)C2=O)o1	306137810	RHCRGCSPPGOWAH-VQTJNVASSA-N	412.400	2.006	30	40	HEEB	
C=CCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2	5253007	NPBICQOOEKFYCB-UHFFFAOYSA-N	405.501	2.130	30	40	HEEB	
CCOC(=O)C[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	5373558	IAGRKTUXHGCZJR-BNQIGYHWSA-N	421.517	2.170	30	40	HEEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2C1=O	7910167	WOPANXNBXQTXAW-UHFFFAOYSA-N	405.454	2.440	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc3ncsc3c2)CC1	8412403	CIFFSOHXNUEIEF-UHFFFAOYSA-N	412.496	2.315	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(O)c(OC)c2)n2nnnc2N1	13123662	RIRHHQOTXQHHSN-SFHVURJKSA-N	421.413	2.021	30	40	HEEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)c1	13682734	LSLKIZJAMUMVGS-IBGZPJMESA-N	412.490	2.185	30	40	HEEB	
CCOc1ccccc1NC(=O)C(=O)NCC1CCN(c2ncccc2C#N)CC1	70896856	DGXUYEZLUJUWMW-UHFFFAOYSA-N	407.474	2.323	30	40	HEEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C[C@@H]2CCCO2)c1C	8340859	ZUNDURHUAXZZDD-KRWDZBQOSA-N	405.462	2.448	30	40	HEEB	
N=C(N/N=C/c1ccccc1O)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	22611707	YBYXJPVZWBBYKD-LKKXKRCMSA-N	412.427	2.014	30	40	HEEB	
S=C(N/N=C\c1cccc(I)c1)N[C@@H]1CN2CCC1CC2	35251727	QULKJIHFOQCTDU-KDVQLTRESA-N	414.316	2.183	30	40	HEEB	
N#CCCN(CC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)CC1CC1	72308448	RMYSFXWKRRCMJG-UHFFFAOYSA-N	418.563	2.103	30	40	HEEB	
C=C(C)C[C@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]21O3	2095948	YVNOQYLCFXZBIS-PUIBNRJISA-N	413.470	2.448	30	40	HEEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	4428806	FOVFLADZRUACHW-UTSKFRMZSA-N	414.476	2.097	30	40	HEEB	biogenic,in-vitro
COc1ccc(Cl)cc1N1/C(=N/C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@H]21	5202932	ILONDJTYOVKLNW-YPGHYDSLSA-N	400.909	2.360	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1OC	5576895	HAHKPTAUTXGZPA-WOOAAIBNSA-N	411.458	2.082	30	40	HEEB	
COc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3/NC(=O)[C@@H](C)S3)cc2)cc1	14543829	VOOXTCSQJDSETE-ZGXHQARYSA-N	419.484	2.404	30	40	HEEB	
COc1cc(C)cc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1O	23408761	IPRFHBUSVNDEHQ-UHFFFAOYSA-N	401.488	2.087	30	40	HEEB	
N#Cc1ccc(CNC(=O)[C@@H](CCC(N)=O)NC(=O)CCC2CCCC2)c(F)c1	95465243	KJMRHHGHCXHVKE-GOSISDBHSA-N	402.470	2.034	30	40	HEEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	101315701	CPHOCKDEGAQCIH-FTOQEHEOSA-N	419.406	2.100	30	40	HEEB	
C=CCO[C@@H]1[C@H](O)[C@H](O)[C@H](OCc2ccc(OC)cc2)[C@H]2OC3(CCCCC3)O[C@@H]21	239563246	ZHUWNCGRUWFHCZ-RKYRPXKFSA-N	420.502	2.331	30	40	HEEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	5377355	LSBSXXISBAPAEN-APQWFKGBSA-N	410.517	2.453	30	40	HEEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/c3cc([N+](=O)[O-])ccc3OC)C2=O)cc1	9323960	RFHDSDRIWVFVKL-DGURAOSJSA-N	412.358	2.214	30	40	HEEB	
Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)n1C1CC1	9477465	VVBQWLVZPQDHAV-UHFFFAOYSA-N	412.515	2.458	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1	20245734	TXIRRSKPYWNYEZ-UHFFFAOYSA-N	416.503	2.097	30	40	HEEB	
CCCn1c(=O)/c(=C2/C=Cc3ccccc3N2CC)s/c1=C(\C#N)C(=O)OCC	100181074	PPBTZKXHHNEORA-BEACQNSCSA-N	409.511	2.219	30	40	HEEB	
C[C@H](NC1=CC(=O)C(N[C@H](C)[C@H](O)c2ccccc2)=CC1=O)[C@H](O)c1ccccc1	104309011	FUKRUPBHVFHBLV-UYADZXDASA-N	406.482	2.329	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(C)(=O)=O	409128322	DNCNZHPBXNBXAG-UHFFFAOYSA-N	417.487	2.016	30	40	HEEB	
C=CCNC(=S)N/N=C/c1ccc(OC)c(CN2C(=O)c3ccccc3C2=O)c1	2212122	KVZVEMDQODPBIJ-FSJBWODESA-N	408.483	2.475	30	40	HEEB	
C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2cc(C(=O)O)ccc2c1=O	2664492	KHXZYIRSVYEYKQ-UHFFFAOYSA-N	400.416	2.308	30	40	HEEB	
COC(=O)Cc1cc(=O)[nH]c(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)n1	5117429	MCVPSPODHKNCRS-GZTJUZNOSA-N	413.499	2.458	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	5516375	JKQLJCUTVNOPRJ-YHCMSDNUSA-N	416.908	2.196	30	40	HEEB	
CC(C)(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	8974917	JRDZHZLBVCSWHI-WLTGHIPFSA-N	424.544	2.495	30	40	HEEB	
O=C(OCC#CCSc1nnc(-c2ccncc2)o1)C1=C[C@H]2C=CC=C[C@@H]2OC1=O	13479940	YUOBGOCQLVNGOI-WBVHZDCISA-N	421.434	2.364	30	40	HEEB	
C#CCN(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)[C@@H]1CCc2ccccc21	47406034	TXFOIYCBWFVCRG-OAQYLSRUSA-N	411.527	2.498	30	40	HEEB	
CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@](C#N)(C(C)=O)[C@H]2C=CC(C(N)=O)=CN12	585162730	RXTXVPRYKCKJIH-OEMYIYORSA-N	413.861	2.077	30	40	HEEB	
C#CCOc1cccc(CN2C[C@@H]3[C@@H](CC[C@@]3(O)c3cnc(OC)nc3OC)C2)c1	19594864	ZKBSUJATMYXJFI-XTQVGHSUSA-N	409.486	2.235	30	40	HEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC	32504130	COWAAJJBARGXCD-JVNIUBFMSA-N	412.533	2.495	30	40	HEEB	
COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	4291634	HTLMXSVQXOIWEW-INIZCTEOSA-N	423.469	2.071	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(c1ccc(F)cc1)=N2	20427957	DEKKASJUKSWHAB-UHFFFAOYSA-N	424.276	2.225	30	40	HEEB	
C[C@@H](NC(=O)c1ccccc1)C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N	33021708	ZGMTYXFOTAPCML-MRXNPFEDSA-N	416.485	2.193	30	40	HEEB	
O=C1C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1cccs1	102709202	XFYWVAIIRSHTMB-BGKQMMJVSA-N	419.480	2.063	30	40	HEEB	
CCOC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409357942	KZBORCUGSCVFNR-UHFFFAOYSA-N	411.414	2.325	30	40	HEEB	
N#Cc1ncccc1N1CCC(OCC#CCN2CCN(c3ccccn3)CC2)CC1	1889149296	IVMRSWCEUDKMFE-UHFFFAOYSA-N	416.529	2.159	30	40	HEEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	8993491	FEMOJASYVQWWLF-VXAPJYQHSA-N	407.517	2.381	30	40	HEEB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1	22807709	UCQDPMABDKJKAB-SFHVURJKSA-N	417.513	2.440	30	40	HEEB	
CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(C#N)cc3)c([N+](=O)[O-])c2)CC1	36321618	KGXWVAKDPABPGG-UHFFFAOYSA-N	402.432	2.195	30	40	HEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1	104204031	LFGXJKXMLLVNTK-NHFXJNLRSA-N	407.470	2.144	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	409142389	LCBWDKKLZDJQMO-UHFFFAOYSA-N	405.451	2.146	30	40	HEEB	
C=CCn1ncc(CN2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c1C	12222889	NOVRLPPDGCNVEI-FQEVSTJZSA-N	401.536	2.320	30	40	HEEB	
COc1cc(/C=N\N=C2/S[C@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)ccc1O	13658626	JTEXOMRXEJFSAL-MMKDBCOBSA-N	415.427	2.420	30	40	HEEB	
N#Cc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c1	40478013	VDZZSEFGDJVUFE-UHFFFAOYSA-N	419.832	2.200	30	40	HEEB	
COCCn1/c(=N\C(=O)c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101092085	XMCOWDSXRMFGIL-QOMWVZHYSA-N	413.437	2.217	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc([N+](=O)[O-])cc1	251176939	PXYINXUXAFNDPE-NYUBLWNDSA-N	417.414	2.093	30	40	HEEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)cc1	4032269	NVTSMWCRXICAIA-FSJBWODESA-N	418.457	2.235	30	40	HEEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409405186	NBNLRRWSGMMXQX-ZBERQUOHSA-N	412.442	2.167	30	40	HEEB	
COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5440612	SPTLSWGCVONJKD-GPASRXLFSA-N	410.561	2.381	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1	102711660	BGDCXYQVUYTCBG-MRJHHRETSA-N	422.481	2.449	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1F	102735684	PSLDOHDOYHOSLJ-GHNGSUTGSA-N	400.454	2.159	30	40	HEEB	
C=CCNS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])cc1	8072792	BEHBQQWSWWWGQM-CYBMUJFWSA-N	405.432	2.465	30	40	HEEB	
COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c(OC)c1	35336432	YVWNABALSAXXQN-UHFFFAOYSA-N	417.487	2.356	30	40	HEEB	
CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C(O)=C2C1(C)C)C(=O)C([C@@H](C)CO)=C(O)C3=O	68601831	ZDHIPPPGSMEUGF-BCFOBXKBSA-N	418.442	2.028	30	40	HEEB	biogenic
CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)OCC)c(OC)c1	409371047	CRVLFSXJSWDZFU-QGMBQPNBSA-N	418.313	2.218	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3c(O)ccc4ccncc34)CC2)cc1	12914218	BBCZWXGWOVBQPV-UHFFFAOYSA-N	408.483	2.319	30	40	HEEB	
COc1ccc(/C=N/N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c(OC)c1OC	13730074	NDZFXJVHTRZPJA-AUEPDCJTSA-N	407.430	2.135	30	40	HEEB	
Cc1ccc(N2CCCC2=O)cc1S(=O)(=O)/N=C(\O)[C@H]1Cc2ccccc2CN1	19214712	WPLGVGANWLBITF-GOSISDBHSA-N	413.499	2.482	30	40	HEEB	
CC(=O)c1cc(C#N)c(SCC(=O)N(CCC(N)=O)Cc2ccccc2)nc1C	29425045	MGQYCHOYRAIDMT-UHFFFAOYSA-N	410.499	2.461	30	40	HEEB	
O=C(CCC(=O)N1CCN(c2ccccn2)CC1)/N=C1/N[C@H]2CCCCC[C@H]2S1	41127875	AGTRKEAIPDBKHA-DLBZAZTESA-N	415.563	2.431	30	40	HEEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	101308474	XWRRBLYOSOBOPC-VDJZKRNCSA-N	403.407	2.220	30	40	HEEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N1CCOCC1	198681868	LMHGGRQUOXIHCT-BKUYFWCQSA-N	414.418	2.287	30	40	HEEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cc([N+](=O)[O-])ccc3OC)C2=O)c1	408530319	DYVSYKDUXNUBST-CQSZACIVSA-N	412.358	2.214	30	40	HEEB	
C=CCN1C[C@@H]2CN(C(=O)c3cn(C)nc3C(F)F)CCC[C@]2(C(=O)OCC)C1	585108038	GCAJMPWJBQZKCK-VLIAUNLRSA-N	410.465	2.261	30	40	HEEB	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12)O3	585660601	NTACYUQODXBPIK-IFRDEPEBSA-N	416.426	2.097	30	40	HEEB	biogenic,in-vitro
CC(C)Oc1c(Br)cc(Br)cc1/C=N/n1nnnc1N	5284783	ARCXRIJKBKIDAX-PJQLUOCWSA-N	404.066	2.450	30	40	HEEB	
O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O	17181000	RYFDVUANILCDLL-OQLLNIDSSA-N	419.440	2.390	30	40	HEEB	
COc1cc(I)c(/C=N/n2c(C)nnc2S)cc1OC	408866208	GHCIJCLDRBHHSQ-MKMNVTDBSA-N	404.233	2.379	30	40	HEEB	
O=C(C[C@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl	7156261	NHRBZFLRUFKWKJ-ZWNOBZJWSA-N	412.855	2.343	30	40	HEEB	
N#Cc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1	7989590	XDDPPRWJRUHFNV-GLCJEOIMSA-N	403.438	2.082	30	40	HEEB	
CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1C	9465629	ACBIEIFHBREVRJ-UHFFFAOYSA-N	414.374	2.384	30	40	HEEB	
COc1cccc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)c1OC	18201085	NJXNRPXNQSPZKM-CQSZACIVSA-N	403.394	2.245	30	40	HEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccccc2OC(F)(F)F)cc1	26080060	FGXRHUZVYGIKCP-UHFFFAOYSA-N	412.389	2.427	30	40	HEEB	
C[C@@H](NC(=O)CO/N=C(\N)CN1CCN(c2ccccc2)CC1)c1ccc(F)cc1	40149499	WFPRUPFFPNSDRK-QGZVFWFLSA-N	413.497	2.114	30	40	HEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	101315918	QZVYFFIFPJDNMQ-OXLCNLPBSA-N	409.316	2.241	30	40	HEEB	
CCOC(=O)/C(C(=O)c1ccccc1)=C(N)/N=C(\N)Nc1nc(C)c2ccccc2n1	2332268	LRMBVXNVQZAOAA-HTXNQAPBSA-N	418.457	2.281	30	40	HEEB	
C=CCN(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1	5441458	IIEIEWNISXOGLL-UHFFFAOYSA-N	401.488	2.138	30	40	HEEB	
CN1CCN(c2ccc([N+](=O)[O-])c(/C=N/NC(=S)NCc3ccccc3)c2)CC1	5879276	PGAXNBZOJNLPRP-PXLXIMEGSA-N	412.519	2.345	30	40	HEEB	
C[C@H]1CCCC[C@H]1N1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1	30874687	BPNCHTQWMSYWOV-SWLSCSKDSA-N	415.357	2.482	30	40	HEEB	
CCOC(=O)c1sc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)nc1C	98086766	LJCFXMMLYBWFOM-UHFFFAOYSA-N	402.461	2.080	30	40	HEEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@@H]21	101307361	ILONDJTYOVKLNW-GCLSFWCWSA-N	400.909	2.360	30	40	HEEB	
C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1cccc2ccccc12	4737504	BYNRTNLNMQVPMK-XQNSMLJCSA-N	419.489	2.144	30	40	HEEB	
CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1	10601410	DCFMBSYCBPWDBB-CYBMUJFWSA-N	401.444	2.040	30	40	HEEB	
Cc1nnc(N/N=C/c2ccc(C(=O)O)cc2)nc1N/N=C/c1ccc(C(=O)O)cc1	27579552	WEBLGHPNKRKUAJ-OIEABDAFSA-N	419.401	2.468	30	40	HEEB	
CCn1c(SCC(=O)N2CCN([C@H](C#N)C(C)C)CC2)nnc1-c1ccncc1	95460191	FDALVZWYKBKSNM-QGZVFWFLSA-N	413.551	2.144	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1	102742024	VLSOWNSQRRVADR-HVESIFNPSA-N	402.520	2.472	30	40	HEEB	
N#CC1CCN(S(=O)(=O)c2ccc(F)c(S(=O)(=O)C(F)(F)F)c2)CC1	1188769501	IUEOGQWRMXVRLW-UHFFFAOYSA-N	400.375	2.043	30	40	HEEB	
Cc1cc(C)cc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	5489067	SHGIOVXAWUJYBX-PSEQUABUSA-N	410.517	2.160	30	40	HEEB	
CN1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccccc2)no1	12530103	JZWCVAMALSAMCQ-WMZOPIPTSA-N	409.471	2.332	30	40	HEEB	biogenic,in-vitro
COc1ccc(OC)c([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)c1	18201086	AUTPPVBQWBSNNM-HNNXBMFYSA-N	403.394	2.245	30	40	HEEB	
N#CCCN(Cc1ccco1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1N	27254269	GMXYSFLLSVTNIN-UHFFFAOYSA-N	400.439	2.426	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	607922	ALEXXDVDDISNDU-RJKHXGPOSA-N	404.503	2.352	30	40	HEEB	
C[C@H](O)C(=O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12	35465042	AEKOKNWQDFKVGO-GCANHNFPSA-N	418.486	2.021	30	40	HEEB	biogenic,in-vitro
C=CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cc(Br)ccc1OC	4716225	PYGSJLUVWUMEDS-AWEZNQCLSA-N	406.240	2.462	30	40	HEEB	
Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)N(CCC#N)c1ccccc1	6320512	MTOHPTCZNULZEM-HMMYKYKNSA-N	416.441	2.470	30	40	HEEB	
C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	58161393	RGIBUPXFRNTTLJ-HNNXBMFYSA-N	416.478	2.031	30	40	HEEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccccc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102544741	MNKXQHZEBOCBLJ-SELCWUDQSA-N	412.398	2.025	30	40	HEEB	
COc1ccc(/C=C2\NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1	104303408	DWSUMOWEZKOYPB-QCYFSDEQSA-N	406.419	2.439	30	40	HEEB	
N#Cc1ccc(NC[C@@H]2CC[C@]3(COCCN(C(=O)Cc4cccs4)C3)O2)nc1	247703225	BLMLFXOMPYXAQX-UWJYYQICSA-N	412.515	2.446	30	40	HEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)OC(C)C	409406364	QGMSBDUIVJBPEX-HZVDNRATSA-N	412.442	2.167	30	40	HEEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccccc2F)c(S(=O)(=O)N2CCOCC2)c1	4188072	GPDVAZJLOPWYPW-XDHOZWIPSA-N	408.411	2.201	30	40	HEEB	
Cc1cc(NC(=O)CN(CCC#N)CCN2CCOCC2)ccc1Br	96971303	SZPCCOUYKCMGRG-UHFFFAOYSA-N	409.328	2.244	30	40	HEEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	102611251	JATPAXKHGKXHNY-NHFXJNLRSA-N	424.453	2.147	30	40	HEEB	
CN(Cc1ccccn1)C(=O)C[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21	585095984	WJPJMWMRTZQMAO-NRFANRHFSA-N	414.469	2.396	30	40	HEEB	
CCN1C(=O)/C(=N/NS(=O)(=O)c2ccccc2)c2cc(Br)ccc21	6496960	VRVPFTZMWXZLJC-OBGWFSINSA-N	408.277	2.498	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3cccc(F)c3)CC2)cc1	8051258	SUIWEZVJJGNPIE-UHFFFAOYSA-N	415.490	2.457	30	40	HEEB	
C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O	13164025	QFEFWUJORLFLRT-QFIPXVFZSA-N	420.425	2.125	30	40	HEEB	
COc1cccc(/C=N/CC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1OC	16228170	BXQHQZCYEJNYGQ-AUEPDCJTSA-N	420.429	2.374	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccccc1OC(F)F	28466712	CMHBGABFJZBQCZ-ZDUSSCGKSA-N	405.357	2.225	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1	102751857	LNPPBXRGOODVKL-SELCWUDQSA-N	400.454	2.159	30	40	HEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102878712	JTRZRXSXYGFEEV-JBCNATCCSA-N	422.481	2.449	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118917820	SYWHXTATXSMDSB-XWRGVIDISA-N	422.493	2.445	30	40	HEEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC#N	409406143	JNKGOEDXZYCQCT-MGBSGCIJSA-N	410.386	2.037	30	40	HEEB	
O=C1COC(Nc2ccccc2)=C1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2	100719362	OMAUASVWTHGXSX-UHFFFAOYSA-N	412.354	2.428	30	40	HEEB	
Cc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)o1	104223877	VBWVUJLJTVSGHB-HVESIFNPSA-N	402.472	2.403	30	40	HEEB	
CCOCCCNC(=O)c1csc(Nc2nccc([C@@H]3CCCN3CC#N)n2)n1	585294877	VSNWFQRDFSWRFJ-INIZCTEOSA-N	415.523	2.494	30	40	HEEB	
COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)c1OC	6812715	PQRUBURHFQREJI-HVESIFNPSA-N	400.431	2.280	30	40	HEEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)c(=O)oc2c1	9305659	BIUDCEJBYIXYTB-CQSZACIVSA-N	403.456	2.026	30	40	HEEB	
N#Cc1ccc(NC(=O)COC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1Cl	16050847	HMQDFRMIABOUEO-GJZGRUSLSA-N	417.849	2.259	30	40	HEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1	21121988	LZJKPYMNDWHEKJ-UHFFFAOYSA-N	412.389	2.427	30	40	HEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	95481046	MLIRYUCBHVFGJI-CYVDBUDESA-N	409.316	2.241	30	40	HEEB	
CCOC(=O)[C@]1(C)/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(=O)C(=O)N1c1ccccc1	4459486	LGYSZFDGUFNQHC-OZNYCYRCSA-N	410.386	2.300	30	40	HEEB	
Cn1c(=O)c2c(nc(SCCC#N)n2Cc2c(F)cccc2Cl)n(C)c1=O	4632451	WUHLFIDUDYJYFB-UHFFFAOYSA-N	407.858	2.280	30	40	HEEB	
COc1cc2c(cc1OC)[C@H]1C/C(=N\NC(N)=S)C3=C(CCCC3=O)N1CC2	12657467	XNXJHLYSZZJFMF-IKMPRTQCSA-N	400.504	2.203	30	40	HEEB	biogenic
COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@@H]3CCCO3)[C@H]2SC)cc1	62716356	DYXRMTCZGGNHNA-XOBRGWDASA-N	405.472	2.360	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)[C@H]1CCCO1	105350037	XIKWUKBTBCTIIE-IFMMWNIESA-N	400.909	2.120	30	40	HEEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1Br	408913550	LSHCDENTUHAXSF-WEVVVXLNSA-N	413.680	2.371	30	40	HEEB	
N#Cc1cc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)ccn1	1889148742	SFAWGECTAZSHLK-UHFFFAOYSA-N	416.529	2.159	30	40	HEEB	
CCOC(=O)/C(C(=O)c1ccccc1)=C(N)\N=C(\N)Nc1nc(C)c2ccccc2n1	101292056	LRMBVXNVQZAOAA-ZPHPHTNESA-N	418.457	2.281	30	40	HEEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2cccs2)n1CCC(N)=O	514337546	RHQDSQADYRSFJZ-QGZVFWFLSA-N	406.537	2.029	30	40	HEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@]12C(=O)N(C)c1ccccc12	2485562	WQWMPWIKSDFTNT-JOCHJYFZSA-N	410.401	2.181	30	40	HEEB	
C=CCNS(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1	4778468	GWXHETXGYWVLQL-UHFFFAOYSA-N	406.460	2.429	30	40	HEEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(=O)NC1CCCCC1	5813095	GJKZMHCEWWXXNB-ZDUSSCGKSA-N	400.435	2.243	30	40	HEEB	
CC(=O)Nc1ccc(NC(=O)C[C@@H]2N=C(N/C(N)=N/c3ccc(C)cc3)N=C2O)cc1	22607439	XMAKCRCWHFNLIY-KRWDZBQOSA-N	421.461	2.213	30	40	HEEB	
COC(=O)[C@H](C)Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409403723	AVNIOHYGSUCTIN-UKTVDESPSA-N	402.834	2.421	30	40	HEEB	
CN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)Cc1ccccc1F	7910867	UVEFVQOMBXRTDB-UHFFFAOYSA-N	418.494	2.367	30	40	HEEB	
CCN1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)CC1	12421181	ZFPMEWOLBICCRQ-UHFFFAOYSA-N	415.519	2.140	30	40	HEEB	
COc1ccc(CCn2c(=N)c(C#N)cc3c(=O)n4ccccc4nc32)cc1OC	100753701	LBHLZGUFAJAVRH-UHFFFAOYSA-N	401.426	2.260	30	40	HEEB	biogenic
Cc1ccc(C)c(NC(=O)/C(=N\N)[C@H](c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1	102982077	KKBXQEBGPSKLCL-SNFPTOCBSA-N	423.389	2.426	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2C[C@H]3CCC[C@]3(COc3ncc(F)cn3)C2)cc1	1888890856	JPHMGACZYIUGRH-DNVCBOLYSA-N	402.451	2.357	30	40	HEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	101303829	CPXXQVVSLVQVDT-UBNBHNNWSA-N	409.316	2.241	30	40	HEEB	
Cc1cccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	101310643	MYPFZSQTKVTAKZ-YPWSZFOLSA-N	410.517	2.160	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)N(Cc2ccccc2)O3)cc1	1549162126	OAHRWBHQDXHOII-UHFFFAOYSA-N	411.483	2.446	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1ccncc1	6813936	UZVIOGAUXFJLJS-YDJIHCHBSA-N	407.470	2.226	30	40	HEEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)NCc1ccc(OC)cc1	12997119	UHONBESTNXWBMC-HSZRJFAPSA-N	405.454	2.477	30	40	HEEB	
CC(=O)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	16006055	GMLQVCKSOQOAGN-UHFFFAOYSA-N	400.460	2.368	30	40	HEEB	
C=CCN1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2C[C@H]2CCCO2)CC1	20140777	XNHVCGDGGSNXDX-MOPGFXCFSA-N	402.930	2.399	30	40	HEEB	
C=CCNC(=O)[C@H](C)OC(=O)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C	39995774	DUECSHSJYIUGLW-XHDPSFHLSA-N	411.842	2.237	30	40	HEEB	
C=CCN1C[C@@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4cnc(C)cn4)o3)CC2)CC1=O	100156191	XJDPLWZIANCZKK-BBWFWOEESA-N	424.505	2.260	30	40	HEEB	
C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@@]1(C)C(=O)C=C[C@@H]1[C@H]2C	104221600	PXHXEAQQWSRAOZ-IATQHFMNSA-N	402.443	2.305	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1	6424059	BIGSYVOYUKTKHP-GOSISDBHSA-N	412.398	2.182	30	40	HEEB	
Cc1ccccc1NC(=S)N/N=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C	8013363	YCVOTAJZJNNDEN-GDXCHIGESA-N	405.549	2.488	30	40	HEEB	
C=CCSc1nnc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)s1	16695016	LHTFNMSIOSLTFV-QGZVFWFLSA-N	403.489	2.222	30	40	HEEB	
CC1=NN(C(N)=S)C(=O)/C1=N\Nc1cc(-c2ccc(Br)cc2)n[nH]1	100614773	KXEJEADFIARBSC-NDENLUEZSA-N	406.269	2.069	30	40	HEEB	
C=CCN1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101225034	LDKZUVYESXOJFQ-GGNAOWBESA-N	400.909	2.002	30	40	HEEB	
C=CCNC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC)cc2)cc1	15186068	AWKHPMXSMNOBBS-UHFFFAOYSA-N	418.471	2.345	30	40	HEEB	
COCCN1C(=O)C[C@@H](CNC(=O)c2sccc2C#N)[C@@H]1c1cnn(C(C)C)c1	583622933	HKPHGVQSQYJIMY-MAUKXSAKSA-N	415.519	2.363	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OC(F)F)cc1)C1=C(CCCC1=O)N2	5887513	WUMBWWYPTIPPQE-CQSZACIVSA-N	403.385	2.250	30	40	HEEB	
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(C/C(O)=N/Cc2ccccc2)CC1	13002896	WBGNNSBCXUIGRL-UHFFFAOYSA-N	404.470	2.443	30	40	HEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)c1ccccc1	101317910	GTOKUFFJVVAUCD-JMJHOWBJSA-N	416.480	2.331	30	40	HEEB	
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1	2274217	NGBVENJXVZRGIZ-MRXNPFEDSA-N	424.505	2.432	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2	4017126	CJYSJSCPRCQBKR-OAHLLOKOSA-N	410.430	2.193	30	40	HEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccncc1	6275588	GEKUYNLRHBBPAM-YDJIHCHBSA-N	423.469	2.226	30	40	HEEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O	11014662	PKPNIDHUQHLAKU-UHFFFAOYSA-N	409.446	2.235	30	40	HEEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)c(C)c1	16741029	FWUHHICZHIGKPS-ZHNYTEGSSA-N	403.323	2.379	30	40	HEEB	
C#Cc1cccc(N[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	30010280	FEGKQUJAHVCGQB-INIZCTEOSA-N	413.499	2.128	30	40	HEEB	
Cc1ccc(N2C(=O)[C@H](/C=N/Nc3ccc([N+](=O)[O-])cn3)C(=O)NC2=S)cc1C	408749202	FMYCWLWQRJTJCB-UMXKZIAQSA-N	412.431	2.068	30	40	HEEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC=C)C2=O)cc1I	409125102	MNRYHGYEEYCBGV-JLHYYAGUSA-N	408.195	2.382	30	40	HEEB	
N#Cc1ccsc1NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1	3279492	FNVZALOCZGONJV-UHFFFAOYSA-N	422.806	2.093	30	40	HEEB	
O=C(O)CCCCCNC(=O)C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O	6529038	NWGVOCUUSFLWRT-JJMZIDGTSA-N	416.503	2.425	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)[C@@H]1CCCO1	15894495	IQCBCHUIIAGUEU-JCOPARMCSA-N	414.936	2.116	30	40	HEEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	18069330	DDRKGOKEXBUSIS-MYLWSRITSA-N	416.524	2.363	30	40	HEEB	
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)[C@H]2CCCO2)C1	19014194	VICDGQJYUXESGK-RCZVLFRGSA-N	417.509	2.438	30	40	HEEB	
CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1	20609793	JDADABNDMOLKDD-CPFFRADYSA-N	406.523	2.286	30	40	HEEB	biogenic
CC[C@@H]1CN(C(C)=O)[C@H](CC)CN1CC#CCN1C[C@@H](CC)N(C(C)=O)C[C@H]1CC	671241175	DXZOOGWEIDSTJR-MOUTVQLLSA-N	418.626	2.432	30	40	HEEB	
N#CCCN(C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)c1ccccc1	3332351	CUKSLDOFZGTYAP-QFIPXVFZSA-N	404.426	2.163	30	40	HEEB	
N#Cc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)cc1	12781136	BMNFNXCCIFTLST-UHFFFAOYSA-N	412.440	2.301	30	40	HEEB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)c1	90607654	AQNFCQSHTOASGB-UHFFFAOYSA-N	403.460	2.203	30	40	HEEB	
O=C(O)COc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409363849	UQTKJOJHBWVESI-UHFFFAOYSA-N	418.203	2.210	30	40	HEEB	
Cc1nn(-c2ccccc2)c(Cn2c(C(F)(F)F)ccc(C(N)=O)c2=O)c1C#N	12909238	PTKOLBVIRFLXOJ-UHFFFAOYSA-N	401.348	2.380	30	40	HEEB	
C#CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(OCC)ccc21	100875920	JXLXUVMUTRVGIC-FCQUAONHSA-N	419.462	2.458	30	40	HEEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N\Cc1ccccn1	408538040	YPFCEIITXGVBHE-SAGYFLTASA-N	401.220	2.314	30	40	HEEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	4039806	FIRWVKCMAHZNJB-IBGZPJMESA-N	419.485	2.486	30	40	HEEB	
Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccccc1C#N	11906464	IUXNOTGNTFAYJM-UHFFFAOYSA-N	419.484	2.042	30	40	HEEB	
N#CCCn1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c2ccccc21	23295220	XMRKCWYUJPOINA-CMDGGOBGSA-N	419.529	2.335	30	40	HEEB	
C#CCN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21	100162499	CYDWTTIPFAIBSY-HFZRNFMZSA-N	419.868	2.313	30	40	HEEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O	409089423	IKXWQWVMZGSKIQ-WQLSENKSSA-N	422.415	2.267	30	40	HEEB	
Cc1nc(Sc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2[N+](=O)[O-])n[nH]1	409189644	MEKHGOIHGYTDBA-LICLKQGHSA-N	418.460	2.485	30	40	HEEB	
C=CCN1C[C@H](C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)CC1=O	19127475	IXJJHBCLVFXSNA-VVLHAWIVSA-N	421.492	2.455	30	40	HEEB	
COC(C/N=C(\NC(C)=C1C(=O)c2ccccc2C1=O)Nc1nc(C)cc(C)n1)OC	19899353	DYEVAWFMKCJIBH-UHFFFAOYSA-N	423.473	2.423	30	40	HEEB	
Cc1c(CCN2CCOCC2)c(N2CCOCC2)n2c(nc3ccccc32)c1C#N	20431972	KWJOJQVAUAZFNS-UHFFFAOYSA-N	405.502	2.379	30	40	HEEB	
CC1(C)OB(c2ccnc3c2cc(C=O)n3S(=O)(=O)c2ccccc2)OC1(C)C	198244498	OTATUWFXLPFQPG-UHFFFAOYSA-N	412.276	2.385	30	40	HEEB	
Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccncc1	2251297	ZJWLUDUNMLFABX-ZXGJNYTGSA-N	415.457	2.353	30	40	HEEB	
CC(C)c1ccc(S(=O)(=O)N2CCN(c3ncc([N+](=O)[O-])cc3C#N)CC2)cc1	32806253	ZZADMZSARLCYQM-UHFFFAOYSA-N	415.475	2.496	30	40	HEEB	
CC(=N/NS(=O)(=O)c1ccc(C)cc1)/C(C)=N\NS(=O)(=O)c1ccc(C)cc1	98044837	SQLSELILXSFDIW-IKBKFCNISA-N	422.532	2.312	30	40	HEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1	101316349	YRDPOAYTCGEIKR-RWTORFTKSA-N	417.458	2.391	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2	5887537	WKAZWIFHYCLBDO-CQSZACIVSA-N	416.275	2.411	30	40	HEEB	
C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1ccccc1C#N	8282562	KFGKFHUMZOUIMR-JTQLQIEISA-N	407.835	2.043	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccn2)/C1=C(O)/C=C/c1ccco1	8973289	RRIUNCGUCPAJHL-XNUSHIHBSA-N	423.469	2.375	30	40	HEEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1	11450348	LBFGXRGHKFXZBJ-CQSZACIVSA-N	419.528	2.357	30	40	HEEB	
C=CCn1ncc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)c1C	12185613	NFFXTOXGFNBQFZ-UHFFFAOYSA-N	409.490	2.163	30	40	HEEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccccc3Cl)NC(=O)N2)CC1	67287354	CZIOCUDTKDJDRF-IBGZPJMESA-N	418.925	2.315	30	40	HEEB	
CN(CCCc1n[nH]c(N)c1C#N)C(=O)c1csc(-c2ccc3c(c2)OCO3)n1	95451141	VOWVSVXYJAIMOX-UHFFFAOYSA-N	410.459	2.421	30	40	HEEB	
CC1(C)O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	306122544	WBGKWQHBNHJJPZ-TYMQDDSISA-N	416.514	2.327	30	40	HEEB	
CC(=O)N1CCN(CC#CCOC2CCN(c3ncc(Cl)cc3F)CC2)CC1	1889125075	BOVRTXNPCAGKRF-UHFFFAOYSA-N	408.905	2.027	30	40	HEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1cccc([N+](=O)[O-])c1	6812681	SVQACIKQBFBAJH-GHNGSUTGSA-N	410.430	2.363	30	40	HEEB	
CC1CCC2(CC1)NC(N1CCN(Cc3ccc4c(c3)OCO4)CC1)=NC(=O)[C@H]2C#N	20636674	CCHMZFWZWLNJDM-BISSLNBESA-N	423.517	2.107	30	40	HEEB	
C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc3c(cc21)OCO3	101035435	HRQDSIGIOCMDOO-DQRAZIAOSA-N	421.434	2.341	30	40	HEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1	102930915	LYBYZRSHYXTTAL-QOJBNDRUSA-N	419.485	2.411	30	40	HEEB	
COc1ccccc1[C@@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n21	4498796	CFXALYKSMGMSHZ-BUDOKORBSA-N	405.479	2.228	30	40	HEEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCO)cc1	8771411	KJCIAUIPFLUVAV-SFHVURJKSA-N	411.410	2.052	30	40	HEEB	
Cc1ccsc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	8825581	XFZMSMMEEJTATA-UHFFFAOYSA-N	421.500	2.323	30	40	HEEB	
N#Cc1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1	30590500	IQWHWCBKCZQTCR-UHFFFAOYSA-N	402.458	2.365	30	40	HEEB	
O=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H](c2cccc(O)c2)/C1=C(\O)c1cccs1	102707810	XFYWVAIIRSHTMB-JTFANYASSA-N	419.480	2.063	30	40	HEEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1O[C@@H](C)C(=O)OC	409401769	CAUGPQMBGRBLLQ-GTZSGAPKSA-N	412.442	2.167	30	40	HEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCOCC3)C[C@H]1C)C2=O	604405076	POAOOSHGLRWVOC-GIPWTMENSA-N	407.850	2.496	30	40	HEEB	biogenic
O=C(O)CCCCCNC(=O)C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O	4537286	NWGVOCUUSFLWRT-UKDJSLRFSA-N	416.503	2.425	30	40	HEEB	
Cc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	5516533	DUFXVANAMDMKCT-VVWDJWGFSA-N	410.517	2.160	30	40	HEEB	
COc1ccc(/C=C2\NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1	17223129	DWSUMOWEZKOYPB-NMDCVMFOSA-N	406.419	2.439	30	40	HEEB	
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCCN3[C@H]([C@@H]4C[C@@H](C)C(=O)O4)CC[C@]132	86024352	SKYPPFSYUDCEQR-ONUQNYFLSA-N	415.486	2.440	30	40	HEEB	biogenic,in-vitro
C=CCn1ncc(CN2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c1C	12222888	NOVRLPPDGCNVEI-HXUWFJFHSA-N	401.536	2.320	30	40	HEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	32504110	LJMTZJBPJSARGV-SCEFNNRXSA-N	412.533	2.351	30	40	HEEB	
C=CCn1c(=S)[nH]c(O)c([C@@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c1=O	100749327	FUXUWQWUSXYEDD-KRWDZBQOSA-N	417.487	2.309	30	40	HEEB	biogenic
Cc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	101318111	DUFXVANAMDMKCT-YPWSZFOLSA-N	410.517	2.160	30	40	HEEB	
Cc1cccc(/N=C(\N2CCOCC2)P(=O)(N2CCOCC2)N2CCOCC2)c1	101724555	GUTWONDORWPAQE-QZQOTICOSA-N	422.466	2.172	30	40	HEEB	
NC(=O)COc1cccc(/C=C2\CC/C(=C\c3cccc(OCC(N)=O)c3)C2=O)c1	4907445	NVNQBCNUMTXPMO-BEQMOXJMSA-N	406.438	2.245	30	40	HEEB	
COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1	12470137	QYYJWWZJGZQJQV-UHFFFAOYSA-N	405.462	2.010	30	40	HEEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)NCc1ccc(OC)cc1	12997121	UHONBESTNXWBMC-QHCPKHFHSA-N	405.454	2.477	30	40	HEEB	
CCOC(=O)c1[nH]c(C)c(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c1C	58505943	PWGXFGOUWXIYMZ-JOCHJYFZSA-N	422.441	2.330	30	40	HEEB	
CCN1CCN(c2ccc(F)cc2[C@H](C)NCc2cc(O)n3ncc(C#N)c3n2)CC1	1192901962	PZOZDHOMFSSZNS-HNNXBMFYSA-N	423.496	2.438	30	40	HEEB	
Cc1c(/C=C2\SC(=S)N(C)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N	2246392	RHAYCDSEXSEREG-KAMWRSIZSA-N	418.544	2.010	30	40	HEEB	
CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccs2)CC1	2415660	DAIRIPIHNAQBLO-MRXNPFEDSA-N	413.528	2.482	30	40	HEEB	
C[C@@H](OC(=O)CNC(=O)c1ccc(Br)o1)C(=O)Nc1ccccc1C#N	3352115	GXKVKZZORVCIRB-SNVBAGLBSA-N	420.219	2.214	30	40	HEEB	
COc1ccccc1[C@H]1C2=C(Nc3c1c(=O)n(C)c(=O)n3C)c1ccccc1C2=O	3646294	DKWUETYWXNTKAB-INIZCTEOSA-N	401.422	2.258	30	40	HEEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(NS(C)(=O)=O)CC1	11105177	SGFLPKDPYYKHSN-CYBMUJFWSA-N	424.592	2.229	30	40	HEEB	
C=CCN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(Cl)cc1	14830622	OCVTWKHEPUXITL-UHFFFAOYSA-N	407.879	2.254	30	40	HEEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(C)c2ccccc23)o1	17208510	MMDWHOVPEDWVAA-QHCPKHFHSA-N	423.469	2.249	30	40	HEEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312907	YKWSHMXRCXLATA-JSKCELRFSA-N	410.517	2.160	30	40	HEEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)s1	223585267	XRSNWLPRWSNNNM-UHFFFAOYSA-N	414.534	2.230	30	40	HEEB	
C[S@@+](=O)(O)N=C1C=CC(=C(O)N=C2C=CC(=[S@](=O)(O)N3CCCC3)C=C2)C=C1	409415994	UHXIDEMUGVWCOM-UHFFFAOYSA-O	424.524	2.348	30	40	HEEB	
COC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2Cl)N=C(S)NC(=O)[C@H]1C#N	6385056	KRZVWEJSKCGCNI-RFAUZJTJSA-N	400.243	2.033	30	40	HEEB	
O=C(C[C@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O)Nc1ccc(F)c(F)c1	71279461	HCLPMSVZTHWRGN-XUMUCCENSA-N	405.792	2.425	30	40	HEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	101315915	QZVYFFIFPJDNMQ-LWPKIGSASA-N	409.316	2.241	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)[C@H]1CCCO1	105348289	NPHLZQYLUFJOGH-JGPPNWPKSA-N	418.899	2.260	30	40	HEEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCC(=O)OCC)C1=O	409130996	MNDRKJKGJHSNDN-UKTHLTGXSA-N	409.236	2.470	30	40	HEEB	
COc1ccc(C(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)c(OC)c1OC	1888890431	KUBVPTQHHYTXLZ-HOTGVXAUSA-N	408.458	2.187	30	40	HEEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1	4112294	IZDNXDAXVMPTPX-OAHLLOKOSA-N	411.433	2.498	30	40	HEEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NCc1ccc2c(c1)OCO2	5813031	OTAVANUKJZMPTG-CYBMUJFWSA-N	409.398	2.129	30	40	HEEB	
CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1	6014797	QNUFLTQQGBEYHU-KRWDZBQOSA-N	423.307	2.456	30	40	HEEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	15894462	NDXJOZLVYZKSRJ-BPNFLLTHSA-N	402.497	2.367	30	40	HEEB	
NC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cc([N+](=O)[O-])ccc1Br	100426039	YWUKMLLHEDOAOG-CPNJWEJPSA-N	403.196	2.444	30	40	HEEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	6659765	RLYRUBBDTUORIQ-SKOAFDGASA-N	406.533	2.048	30	40	HEEB	
Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CC[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]21	1889179547	UHUATFGLVDSWHR-MSOLQXFVSA-N	414.535	2.247	30	40	HEEB	
O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1	8973209	KFYIOSVLWCQAIC-FNEOHHHZSA-N	423.469	2.375	30	40	HEEB	
Nc1nc(N2CCOCC2)nc2c1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2	20635585	BUIPJWPGCZMIHN-MRXNPFEDSA-N	422.445	2.368	30	40	HEEB	
COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	32506933	BAVLZAIMQZQNIN-GJSVEYNCSA-N	412.533	2.351	30	40	HEEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3Cl)NC(=O)N2)CC1	67287352	CZIOCUDTKDJDRF-LJQANCHMSA-N	418.925	2.315	30	40	HEEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccco2)cc1	102596401	ATSDESGEYZYXAM-SELCWUDQSA-N	401.415	2.109	30	40	HEEB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)c(Cl)c1	222835108	XZZOHCPKHSKSHT-UHFFFAOYSA-N	423.878	2.154	30	40	HEEB	
COc1ccc(N2CCN(C3=C(NC(C)=O)C(=O)c4ccccc4C3=O)CC2)cc1	4184271	ODONGHMKHSCRBM-UHFFFAOYSA-N	405.454	2.244	30	40	HEEB	
CCc1nc(N2CCN(C(=O)CNCC(C)C)CC2)c(C#N)c2c1COC(C)(C)C2	6760610	ZDIJVAMHVPOZPI-UHFFFAOYSA-N	413.566	2.261	30	40	HEEB	
C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O	2662578	ANBBYZNBPRIKHV-SFHVURJKSA-N	406.280	2.417	30	40	HEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1	5045394	HLBIGFNDTZVHOL-HXUWFJFHSA-N	423.469	2.001	30	40	HEEB	
C[C@@H]1CCCC[C@@H]1N1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1	30874673	BPNCHTQWMSYWOV-DOMZBBRYSA-N	415.357	2.482	30	40	HEEB	
COC(=O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	524731745	JDJDFHUUYYEAIZ-OKSBFYSISA-N	410.426	2.231	30	40	HEEB	biogenic
N#Cc1ccccc1OCC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1	7645346	JOYOANACZGGOSY-UHFFFAOYSA-N	422.485	2.249	30	40	HEEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccc(F)cc2F)c1	13041589	XDQDYRPBEAFGRJ-UHFFFAOYSA-N	415.443	2.236	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(O)cc1)c1ccc(Cl)cc1	25179907	GJDATSMEUKLBAX-SFHVURJKSA-N	416.861	2.206	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccccc1OC(F)F	28466707	CMHBGABFJZBQCZ-CYBMUJFWSA-N	405.357	2.225	30	40	HEEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccco2)C[C@H](C)O1	59522958	FMRJRJQQDUELNI-ZASVFINYSA-N	408.436	2.432	30	40	HEEB	
CN1C(=O)C(/C(N)=N/OCc2cc(Br)ccc2F)=C(N)C12CCCC2	65204082	OLTYOWIPEAAKER-UHFFFAOYSA-N	411.275	2.375	30	40	HEEB	
CN1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2cccs2)CC1	20131547	XDHILMUPVKDJAZ-SILNSSARSA-N	417.512	2.248	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1	32503612	ZRVBFWJEVOCQBI-RWOJDECJSA-N	410.561	2.381	30	40	HEEB	
COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc1	59401706	AVKQMJIWHLNMGD-RQZCQDPDSA-N	415.265	2.484	30	40	HEEB	
COCCn1/c(=N\C(=O)c2cccs2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	103600001	GUHORTKLMDHPQL-MOHJPFBDSA-N	419.466	2.278	30	40	HEEB	
CC(=O)Nc1ccc(/C=N\NC(=N)C(=N)N/N=C\c2ccc(NC(C)=O)cc2)cc1	104368549	DDUKWFXIXYOYBY-CBSQCECLSA-N	406.450	2.105	30	40	HEEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CNC(=O)c2ccco2)nc1C	24969106	LYJDZUVFFZRYKJ-UHFFFAOYSA-N	404.477	2.146	30	40	HEEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(CC)cc3)NC(=O)N2)CC1	67286592	BJTQIYDZDLBKCO-OAQYLSRUSA-N	412.534	2.224	30	40	HEEB	
C#CCn1/c(=N\C(=O)Cn2c(=O)oc3ccccc32)sc2c(OC)ccc(OC)c21	100875985	HYRPUFMBJVYCCK-LSDHQDQOSA-N	423.450	2.389	30	40	HEEB	
N#Cc1ccc(NCC(=O)N[C@@H]2CCC[C@H]2NC(=O)CNc2ccc(C#N)cc2)cc1	590336087	YZYLHPHBGXGYBI-NHCUHLMSSA-N	416.485	2.107	30	40	HEEB	
COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	6660122	FKEMSVVLGAYSFN-YPGHYDSLSA-N	400.909	2.360	30	40	HEEB	
C=CCNc1nc(C(=O)OCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)cs1	8231465	ZKFNVAMVIZGKJE-UHFFFAOYSA-N	400.416	2.121	30	40	HEEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2cccc(C(=O)NC3CC3)c2)cs1	9723623	RSYZKFGVKNMDOX-UHFFFAOYSA-N	400.460	2.429	30	40	HEEB	
O=S(=O)(c1ccc(/N=C2\NN=C(c3ccccc3)CS2)cc1)N1CCOCC1	89827804	QRFUJEARAXGHAO-UHFFFAOYSA-N	416.528	2.436	30	40	HEEB	
C=C[C@]12C=CCN3CC[C@@]4(c5cc(OC(C)=O)ccc5NC(=O)[C@@]4(C(=O)OC)C1)[C@@H]32	96023687	WNMYJNHYRVHLTP-XSEFMFLKSA-N	408.454	2.181	30	40	HEEB	biogenic
COC(=O)[C@@]1([C@H](C(=O)c2ccccc2)c2ccccc2)N=C(S)NC(=O)[C@H]1C#N	6384919	CXYWXJGJEYOAPJ-VWKPWSFCSA-N	407.451	2.120	30	40	HEEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccccc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102885728	XXPGXDOOUDWQJC-SELCWUDQSA-N	412.398	2.025	30	40	HEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304571	KKOPDIIOAFGKME-JVNIUBFMSA-N	412.533	2.351	30	40	HEEB	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	118917064	PGQOWJBTWKJAQR-JQUFRPTESA-N	419.518	2.159	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCC)cc1	4291689	RWAVHVYYRSSDAB-KRWDZBQOSA-N	411.458	2.043	30	40	HEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1	10546976	SLTVOXZWZRBEIZ-QGZVFWFLSA-N	422.510	2.494	30	40	HEEB	
CC(C)(C)OC(=O)[C@H](CCCOS(C)(=O)=O)NC(=O)OCc1ccccc1	40844983	RTLIQGGSCSOEPF-HNNXBMFYSA-N	401.481	2.380	30	40	HEEB	
O=C(O)c1cc(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1Cl	226856448	KAYDTLOZOUPOHN-UHFFFAOYSA-N	409.803	2.040	30	40	HEEB	
Cc1cc(Nc2nc(C(=O)N3CCCO3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585294006	MTQXCFXXHLARQU-AWEZNQCLSA-N	413.507	2.466	30	40	HEEB	
Cc1ccccc1NC(=S)N/N=C1/C(=O)N(CN2CCOCC2)c2ccccc21	2770285	DUJFHCHQTLEDAK-FCDQGJHFSA-N	409.515	2.322	30	40	HEEB	
C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1sccc1C#N	14199643	PPGRFTKDXUIXGB-QMMMGPOBSA-N	413.864	2.105	30	40	HEEB	
CCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCC(=O)N1CCCC1	409355414	DDSKEVKHIMSAGX-VXLYETTFSA-N	407.517	2.281	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cc(Br)ccc1OC	4716226	PYGSJLUVWUMEDS-CQSZACIVSA-N	406.240	2.462	30	40	HEEB	
N#Cc1cnn(C(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)c1N	6550006	MMXRWEHBOZGOPQ-UHFFFAOYSA-N	401.835	2.480	30	40	HEEB	
C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	9777771	PXURXGHVRCGHNN-QFIPXVFZSA-N	420.425	2.125	30	40	HEEB	
COc1ccc(NC(=O)CSc2sc3c(O)nc(=O)[nH]c3c2C#N)c(OC)c1	13568748	HOGOESVGOKPAGZ-UHFFFAOYSA-N	418.456	2.310	30	40	HEEB	
N#Cc1c(CCCNC(=O)c2cccc(NC(N)=O)c2)nn(-c2ccccc2)c1N	33022341	OBXNNNUGSABDSM-UHFFFAOYSA-N	403.446	2.179	30	40	HEEB	
COc1ccccc1/C=C1\NC(=S)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O	102917966	UXRHZFZZJMBGMU-BOSGCFSHSA-N	406.419	2.439	30	40	HEEB	
COc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1	4600547	LNQOPNZJSZRTBH-MRXNPFEDSA-N	401.422	2.258	30	40	HEEB	biogenic
Cc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	5341656	MYPFZSQTKVTAKZ-VVWDJWGFSA-N	410.517	2.160	30	40	HEEB	
Cc1ccc(C)c(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	5488655	YKWSHMXRCXLATA-PSEQUABUSA-N	410.517	2.160	30	40	HEEB	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)c3ccc(C(F)(F)F)cc3)CC2)o1	32810052	JWNFUADOINIGQV-UHFFFAOYSA-N	422.363	2.379	30	40	HEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@@]2(C#N)[C@@]1(C#N)[C@]21C(=O)Nc2ccc(C)cc21	101120506	RWNJFOWOBIJSQK-SLFFLAALSA-N	419.445	2.068	30	40	HEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1	102752910	IQBJXOHNGCTDKL-YDJIHCHBSA-N	424.501	2.171	30	40	HEEB	
C=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SC	3125399	HXNKCPLXRDIHPM-UHFFFAOYSA-N	403.327	2.427	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccs1	9471351	HQMDLFDOOBRLAB-INIZCTEOSA-N	418.427	2.244	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	25177940	OTBFEAKPXOCXJV-FQEVSTJZSA-N	423.469	2.001	30	40	HEEB	
N#CCc1ccc(OC[C@@H](O)CNC[C@@H](c2cccs2)N2CCOCC2)cc1	39978412	NSWSBKVMIPOWAL-ICSRJNTNSA-N	401.532	2.217	30	40	HEEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	3315385	LHTZDEIXQCPQAA-UHFFFAOYSA-N	413.455	2.138	30	40	HEEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32634578	JQHJRIKFBQHCOW-AZNAFKMUSA-N	403.323	2.461	30	40	HEEB	
CC(C)OCCNC(=O)c1csc(Nc2nccc([C@@H]3CCCN3CC#N)n2)n1	585294073	NMTZDTXKHXCYPL-INIZCTEOSA-N	415.523	2.492	30	40	HEEB	
CC/N=C1\S[C@H](C(=O)NCc2ccc(N3CCCC3=O)cc2)CC(=O)N1CC	2728478	KIRGFMYMRSMWER-JHBCHSCWSA-N	402.520	2.160	30	40	HEEB	
N#Cc1cccc(NC(=O)COC(=O)CNC(=O)c2cccc(Br)c2)c1	9634578	DXBUMIZKAHSEGW-UHFFFAOYSA-N	416.231	2.232	30	40	HEEB	
N#Cc1ccc(CN2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)c(F)c1	10810307	RDROJOZYILHHRV-UHFFFAOYSA-N	401.463	2.281	30	40	HEEB	
N#Cc1c(SCC(=O)NCCc2ccc(Cl)cc2)sc2c(=O)[nH]c(=O)[nH]c12	13990420	VZQQVRFDBURPEI-UHFFFAOYSA-N	420.903	2.254	30	40	HEEB	
CCCCCCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1	101027423	DBPXLTXSPWMERK-UHFFFAOYSA-N	423.535	2.211	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccnc2)/C1=C(\O)c1cccs1	102514452	SLNLYZOHXRQTEY-GHNGSUTGSA-N	413.499	2.287	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1OC(F)F)C1=C(CCCC1=O)N2	3959474	SNYCTMRWMJRPIR-CQSZACIVSA-N	403.385	2.250	30	40	HEEB	
C=CCn1c(=O)c2c(nc3n2CCCN3c2ccc(Br)cc2)n(C)c1=O	4249230	GLWDVGDSFPXQAH-UHFFFAOYSA-N	416.279	2.387	30	40	HEEB	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl	5536367	QUMMMLKCJGUHIZ-DIFFPNOSSA-N	400.884	2.343	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccnc1)c1ccc(Cl)cc1	6445278	OCCFRRPLESKWSQ-KRWDZBQOSA-N	402.834	2.322	30	40	HEEB	
N#CCCN(C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)c1ccc(F)cc1	9540450	ZNOWJAPUVZCHQM-QFIPXVFZSA-N	422.416	2.302	30	40	HEEB	
Cn1cc([C@@H](C(=O)O)N2CCN(c3ncccc3C#N)CC2)c2cc(C(=O)O)ccc21	36357460	SNSKSKXFGBVBLS-IBGZPJMESA-N	419.441	2.091	30	40	HEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1	102611682	KLPLRHOHCVEVGV-AAGTZJIKSA-N	409.316	2.241	30	40	HEEB	
C=CCNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	3356489	XANYGBRCARJSPL-UHFFFAOYSA-N	417.487	2.151	30	40	HEEB	
COC(=O)C(C(=O)CSc1nc2nc(C)cc(C)n2n1)=C1Nc2ccccc2N1	6536190	VNKLCKSWQQFORD-UHFFFAOYSA-N	410.459	2.325	30	40	HEEB	
COCCCN(CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1	6602964	OPGIWOWBPODRHC-UHFFFAOYSA-N	405.451	2.363	30	40	HEEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	35355410	FDDDVCFGRZEEQC-KRWDZBQOSA-N	412.515	2.033	30	40	HEEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101316998	UZQHIXTVVPGLSG-KXMXNUBZSA-N	424.544	2.278	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccncc2)/C1=C(\O)c1ccccc1	104235775	YFZIWIOKUQTTJK-YDJIHCHBSA-N	407.470	2.226	30	40	HEEB	
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)CSCC(=O)O)C2)C3)c1	5397285	KFERQKDAABMNGC-DOTOQJQBSA-N	423.494	2.150	30	40	HEEB	biogenic,in-vitro
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	95915228	NDXJOZLVYZKSRJ-CMQBPOAVSA-N	402.497	2.367	30	40	HEEB	
COC(=O)CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)NC1=S	409215373	ZWUPQUXREMHAFP-YVLHZVERSA-N	407.451	2.368	30	40	HEEB	
C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCc2ccco2)C(=O)O)c1	5258975	QZAFISZUDALCOO-MRXNPFEDSA-N	402.476	2.324	30	40	HEEB	
Cc1nc(N2CCN(CC(=O)NCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	6759011	QIMOLIUZUVOLAC-UHFFFAOYSA-N	423.517	2.144	30	40	HEEB	
O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCOCC2)cc1	6889030	AEXHTDNARYIUJW-LREOWRDNSA-N	415.467	2.375	30	40	HEEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)[C@@H](C)CN3CCOCC3)CCCCC2)cn1	19456300	QEQKQAQZPWKIGS-SFHVURJKSA-N	412.534	2.179	30	40	HEEB	
O=C(O)[C@@H](CS)n1ccc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O	40392461	YOCJOGGTPRKUDX-CYBMUJFWSA-N	401.835	2.315	30	40	HEEB	
CCOCCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1	67896992	HMTJJXXJHSNLAP-IFMALSPDSA-N	423.469	2.108	30	40	HEEB	biogenic,in-vitro
Cc1cc(Br)ccc1NC(=O)CN(CCC#N)CCN1CCOCC1	96971759	IMXKOANMYMYSEZ-UHFFFAOYSA-N	409.328	2.244	30	40	HEEB	
COC(=O)COc1ccc(/C=N\N2C(=O)CSC2=S)cc1Br	409329008	BZAOZVDTSUQWEU-WCSRMQSCSA-N	403.279	2.195	30	40	HEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)c1C	4040157	CGOWAJMRKZSERN-KRWDZBQOSA-N	415.446	2.151	30	40	HEEB	
C=CCO[C@H]1[C@@H](O)[C@@H](O)[C@@H](OCc2ccc(OC)cc2)[C@H]2OC3(CCCCC3)O[C@H]12	4100828	ZHUWNCGRUWFHCZ-NXOOKBFXSA-N	420.502	2.331	30	40	HEEB	
CCCCN(C)CC(=O)N1CCN(c2nc(C)c3c(c2C#N)CC(C)(C)OC3)CC1	9341260	CLNBROXAZAWBFC-UHFFFAOYSA-N	413.566	2.494	30	40	HEEB	
N#Cc1ccc(OC[C@H](O)Cn2cnc3ccc(Br)cc3c2=O)cc1	14187044	NXFHQICGTMPKHQ-CQSZACIVSA-N	400.232	2.471	30	40	HEEB	
COCCN1C(=O)/C(=C\c2nc(C#N)c(N3C[C@@H](C)O[C@H](C)C3)o2)SC1=S	15227223	WIPKLRXPCVQWBA-RACMRDOMSA-N	408.505	2.007	30	40	HEEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1ccccc1C(=O)NC1CCCC1	40141092	LNHMENXWRNSKBQ-UHFFFAOYSA-N	418.457	2.469	30	40	HEEB	
Cc1cccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	101310645	MYPFZSQTKVTAKZ-JSKCELRFSA-N	410.517	2.160	30	40	HEEB	
CC(C)c1snnc1C(=O)N1C[C@]2(F)CN(c3cccc(C#N)c3)C(=O)[C@]2(F)C1	306132427	LIISNZGEVCIJQP-RBUKOAKNSA-N	417.441	2.452	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(N(C)C)cc1	4168532	XMTUKCOKLQMUHG-DZCCDHAISA-N	415.486	2.251	30	40	HEEB	
COc1ccc(-n2c(C)cc(C(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)c2C)cc1	7025431	LLHKKRIWKARPEW-UHFFFAOYSA-N	418.453	2.127	30	40	HEEB	
N#Cc1ccsc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	8824597	BGTPRKGGLUSVMI-UHFFFAOYSA-N	419.484	2.200	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)[C@@H]1CCCO1	17723432	DYTHVPBTNIIRJX-WMEAHMGQSA-N	400.909	2.120	30	40	HEEB	
COc1cccc2cc(C(=O)NCC#CCOc3ccc4c(c3)OCO4)c(=O)oc12	90730891	YUPMZQVNYNWODU-UHFFFAOYSA-N	407.378	2.343	30	40	HEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	102871894	WGCAIBSULWKLMI-LFVOPCPISA-N	411.410	2.232	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	245228985	KPMSVASSEQRABK-WOQOUEKTSA-N	412.533	2.351	30	40	HEEB	
N#Cc1cc(NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)ccc1Cl	28242355	JSFVPTVJPXFFDW-UHFFFAOYSA-N	411.892	2.453	30	40	HEEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(F)ccc21	100875375	KTHKWCFIDNKZKY-VZCXRCSSSA-N	417.487	2.467	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309684	YFEZECGXTFWDPY-LREAYPLHSA-N	420.556	2.351	30	40	HEEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)OCC)c(Br)c2)C1=O	409130279	HBVYFOANQMIQLR-UKTHLTGXSA-N	409.236	2.470	30	40	HEEB	
CC(C)C[C@H](NC(=O)C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)C(=O)O	4537266	KMFVNAXCEGHFLP-YBBOGSMMSA-N	416.503	2.279	30	40	HEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	95481048	MLIRYUCBHVFGJI-UBNBHNNWSA-N	409.316	2.241	30	40	HEEB	
O=C(C1=C(O)c2ccccc2S(=O)(=O)N1CCN1CCOCC1)c1ccccc1	101321511	LYDQSIUNWWFXAK-UHFFFAOYSA-N	414.483	2.133	30	40	HEEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)cc1	223878291	MGJJVSBPUVIVNZ-UHFFFAOYSA-N	404.488	2.440	30	40	HEEB	
CO[C@]12CC(O)=C(C(C)=O)C(=O)[C@@]1(C)c1c(OC(C)=O)c(C)c(O)c(C(C)=O)c1O2	5503771	KBKNORJSWVHMCU-RTWAWAEBSA-N	418.398	2.195	30	40	HEEB	
CCN(CC)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	5609547	SRPGUXHGSCEGJH-GOSISDBHSA-N	408.502	2.495	30	40	HEEB	
N#Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	12938985	ZXGNGGZKPDVJFY-UHFFFAOYSA-N	401.444	2.027	30	40	HEEB	
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](CC(=O)NCCc3ccncc3)C2)c1	585095685	BKRHTBPPKZOHIY-OAQYLSRUSA-N	414.469	2.096	30	40	HEEB	
O=[N+]([O-])c1ccc(N2CCCC2)c(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1	32109584	KYRQOSGNCDYILQ-UUYOSTAYSA-N	415.429	2.407	30	40	HEEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1cc(Br)c(O)cc1O	100230209	ZEKGQEHRWPBNLZ-OCWLTJIISA-N	403.232	2.247	30	40	HEEB	
N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1	3222335	VEMPQVZJTPZNIE-UHFFFAOYSA-N	405.863	2.485	30	40	HEEB	
N#CCCN(C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccccc1	3403792	LSMQYOWLEHKCKT-UHFFFAOYSA-N	421.862	2.091	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2	5267302	AIRUWYNQFSVULX-FAYSGPKBSA-N	410.517	2.105	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)[C@@H]1CCCO1	5307279	XIKWUKBTBCTIIE-PIHVTJDLSA-N	400.909	2.120	30	40	HEEB	
CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1)CC(=O)NC(C)(C)C	8529720	NPWLSJBRSCPMES-KRWDZBQOSA-N	417.554	2.331	30	40	HEEB	
CCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1	9926617	BUZLBRJCZQXHGB-QGZVFWFLSA-N	410.470	2.382	30	40	HEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C	225674957	UPOWVLCKUXCIAS-UHFFFAOYSA-N	403.485	2.317	30	40	HEEB	
COc1ccc([C@@H](CN/C=C2/C(=O)Oc3ccccc3C2=O)N2CCOCC2)cc1	1547200803	HJKFTBBTLQSSOP-IAERKFLBSA-N	408.454	2.344	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2096642	LRJOMUJRLNCICJ-TXNHZKHASA-N	402.487	2.128	30	40	HEEB	biogenic
C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@@H](C)C[C@H]32)C(=O)NC1=S	4624341	VRDFBBPSJLJMTB-ADYAMRHXSA-N	414.487	2.172	30	40	HEEB	
O=[N+]([O-])c1ccc(N/N=C/c2cccc(F)c2)c(S(=O)(=O)N2CCOCC2)c1	5163864	QBCMOHSAGFVAKO-XDHOZWIPSA-N	408.411	2.201	30	40	HEEB	
C[C@H](NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(S(C)(=O)=O)cc1	24148557	XEYVFSDNTXBTOK-HNNXBMFYSA-N	412.515	2.451	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1	102711665	BGDCXYQVUYTCBG-JBCNATCCSA-N	422.481	2.449	30	40	HEEB	
C[C@@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1cccc(C#N)c1	12810825	FXAOFMFUTSFTAW-CQSZACIVSA-N	412.446	2.073	30	40	HEEB	
COC[C@@H](O)CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)CC1	20051565	QBVMJQXDGPVMMA-KRWDZBQOSA-N	419.529	2.367	30	40	HEEB	
CN(C)CCN(C1CCN(C)CC1)S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	95946060	ZAQZLDZANHNLAD-UHFFFAOYSA-N	418.485	2.224	30	40	HEEB	
O=C1/C(=N\Nc2cccc3c(=O)[nH][nH]c(=O)c23)C(c2ccccc2)=NN1c1ccccc1	8398049	LGAUPFRHNGMZDU-QQTULTPQSA-N	424.420	2.435	30	40	HEEB	
N#Cc1cccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)c1	8824580	QJDPQLBSOHOVFH-UHFFFAOYSA-N	421.862	2.062	30	40	HEEB	
COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1nc(C)c(C)c(C#N)c1=O	13096513	LBCJJKWKZZZXHK-UHFFFAOYSA-N	424.379	2.415	30	40	HEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2cccnc2)cc1	13127548	ITAUPAKDRDKYLC-IBGZPJMESA-N	412.442	2.068	30	40	HEEB	
CC(C)Cn1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1N1CCOCC1	39982462	JULYMVHLSOAIJP-HNAYVOBHSA-N	408.572	2.306	30	40	HEEB	
C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(OC)c(Cl)c3)c(=O)c21	49006584	TWHPXXVMHMKJHR-UHFFFAOYSA-N	420.878	2.169	30	40	HEEB	
CC(C)Cn1c(N/N=C/c2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	96306579	JBDFUOYSAYIRGO-ODCIPOBUSA-N	406.849	2.328	30	40	HEEB	
O=[N+]([O-])c1cc(/C=N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(O)c([N+](=O)[O-])c1	100505086	CEBPZZBOJYRYOV-IAGONARPSA-N	420.250	2.184	30	40	HEEB	
Cc1ccc(N2C(=O)[C@H](/C=N/NC(=S)Nc3ccccc3)C(=O)NC2=S)cc1	408761874	IBDKOTYWYQGKBQ-PZUDMAOCSA-N	411.512	2.331	30	40	HEEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	408937293	IROLYDUYRWKVEQ-LFIBNONCSA-N	421.365	2.282	30	40	HEEB	
Cc1c(/C=C2\SC(=S)N(C)C2=O)c(N2C[C@@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N	5053374	RHAYCDSEXSEREG-ZRRWWSTKSA-N	418.544	2.010	30	40	HEEB	
N#Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1	8883785	XGQWXOLWEUPZTA-UHFFFAOYSA-N	421.862	2.062	30	40	HEEB	
N#Cc1c(CCCNC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)n[nH]c1N	12559562	DJTUZVQALPVIGK-AWEZNQCLSA-N	404.883	2.069	30	40	HEEB	
CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(N(C)C)cc1	13285415	DGWIJMWFTDFEFR-QVCTZJTFSA-N	406.479	2.180	30	40	HEEB	
S=C(N/N=C\c1cccc(I)c1)N[C@H]1CN2CCC1CC2	35251730	QULKJIHFOQCTDU-DUPVFGOHSA-N	414.316	2.183	30	40	HEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1	36638558	ZRVBFWJEVOCQBI-POKOTFKHSA-N	410.561	2.381	30	40	HEEB	
C[C@H]1CN(C2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)C[C@@H](C)O1	40135642	DILFVYHXFPWHCJ-HDICACEKSA-N	411.550	2.270	30	40	HEEB	
Cc1oc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1S(=O)(=O)N1CCCC1	40283580	OVIYYPLTAICQBU-UHFFFAOYSA-N	407.496	2.263	30	40	HEEB	
C=CCN(Cc1cc(Br)ccc1F)C(=O)CN(C)S(=O)(=O)CC	72314182	AYBWWPUERSJRTB-UHFFFAOYSA-N	407.305	2.384	30	40	HEEB	
C#CCN(C(=O)Nc1cc(-c2nc(CC)no2)ccc1C)[C@@H]1CCS(=O)(=O)C1	97032911	BLNYDVMHBCZFCX-OAHLLOKOSA-N	402.476	2.262	30	40	HEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304575	KKOPDIIOAFGKME-YEHYNYCHSA-N	412.533	2.351	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1OC	102730457	DYEQJJDGKNGZHE-LFVOPCPISA-N	411.458	2.082	30	40	HEEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC	409212009	PNRZXNFLFQFKCY-GZTJUZNOSA-N	423.400	2.378	30	40	HEEB	
Cc1cc(C)c(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	5200929	TWAFCUPGPPGHOH-GFQZXTHMSA-N	410.517	2.078	30	40	HEEB	
CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)ccc1Cl	12850016	XEYOGZRTUGHOGY-NSHDSACASA-N	421.862	2.304	30	40	HEEB	
C=CCS(=O)(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccc(OC)cc2)C1	19558404	DVLNHDIEQJONRA-IBGZPJMESA-N	414.527	2.469	30	40	HEEB	
COc1ccc(-c2nc3c(c(C#N)c2C#N)CCCC3([N+](=O)[O-])[N+](=O)[O-])cc1[N+](=O)[O-]	100227677	XNUJZPOFRMYDMR-UHFFFAOYSA-N	424.329	2.451	30	40	HEEB	
C=CCN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	103000851	GSOBDHZUUAHYTL-QTHROWRDSA-N	401.466	2.208	30	40	HEEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)c1OC	6812696	PQRUBURHFQREJI-GROYHEBESA-N	400.431	2.280	30	40	HEEB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=S)NCCCN1CCOCC1	21274108	UITHGXVFOZDONK-HYARGMPZSA-N	420.970	2.354	30	40	HEEB	
C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1	58620480	SYBRBPBICGFIOE-UHFFFAOYSA-N	411.892	2.308	30	40	HEEB	
COc1ccc(C(=O)[C@@H]2[C@]3(C#N)C(ON=C(C)C)(ON=C(C)C)N=C(N)[C@@]23C#N)cc1	100241832	VIVHBVHMYYNJPX-SXLOBPIMSA-N	422.445	2.377	30	40	HEEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCC(N)=O)c(OC)c3)C2=O)s1	136052322	MFRRZAQHKQQZBI-RCVAVJROSA-N	418.500	2.391	30	40	HEEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1	5323574	KLPLRHOHCVEVGV-AMHNQIPVSA-N	409.316	2.241	30	40	HEEB	
C=CCn1c(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1	7633831	ROTZKZHOIYFCTB-ZFWWWQNUSA-N	412.581	2.296	30	40	HEEB	
COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1CCOCCO	9329336	FIZSKSLHFGUNHL-QGZVFWFLSA-N	403.456	2.344	30	40	HEEB	
C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1CC=C	12998782	OYOLLPPXOYGWNN-UHFFFAOYSA-N	406.533	2.430	30	40	HEEB	
CC1(C)Cc2c(C#N)c(OCC(=O)N3CCCCC3)nc(N3CCOCC3)c2CO1	71280779	KBOIVXWRFVZGHI-UHFFFAOYSA-N	414.506	2.032	30	40	HEEB	
O=C(NCC#CCOc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(F)cc2)C1	90730834	LVVSAZCYBIZIRU-HNNXBMFYSA-N	410.401	2.106	30	40	HEEB	
COC1(OC)[C@@H](c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC	721494	MOWLZXOQWIAMHZ-RBUKOAKNSA-N	417.483	2.498	30	40	HEEB	
NC1=C(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)CN1NC(=O)c1ccco1	3213613	DWNDJELRQBVAMC-UHFFFAOYSA-N	411.399	2.168	30	40	HEEB	
COC(=O)c1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1	4046532	XFHFMFCBAITELQ-DGPKFNOPSA-N	416.437	2.084	30	40	HEEB	biogenic
COc1ccc(O)c(/C=N/N=C(/S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1	8687996	OAWXPUNEXWVNEF-WOJGMQOQSA-N	408.505	2.383	30	40	HEEB	
CCOCCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1	67896962	NFFMJALXSPETJH-IFMALSPDSA-N	423.469	2.108	30	40	HEEB	biogenic,in-vitro
COCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1cc(OC)c(OC)c(OC)c1	103959217	QNKHTFWVGDOFEU-GROYHEBESA-N	417.414	2.374	30	40	HEEB	
CCOc1ccc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1F	206605928	JWHBKLKXKLLIFL-UHFFFAOYSA-N	419.482	2.081	30	40	HEEB	
COc1cccc(N2C[C@@H](C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)CC2=O)c1	12824141	SNPYWHBOQALSIO-FQEVSTJZSA-N	418.497	2.264	30	40	HEEB	
NC(=O)[C@H]1CC(/C(O)=N/c2nc(-c3ccc(F)cc3)n[nH]2)=NN1c1ccc(F)cc1	12920965	ICZUSYKCFMZULX-OAHLLOKOSA-N	411.372	2.458	30	40	HEEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1cccs1	16699820	GRVOZKFLRYCWOP-FYXHJSOBSA-N	423.519	2.421	30	40	HEEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)o1	33498002	IMGHNCPIJIWLSV-PVJNQWLSSA-N	418.387	2.260	30	40	HEEB	
CN(C)CCNC(=O)c1csc(Nc2cccc(C3CCN(CC#N)CC3)n2)n1	585293536	IOKOPOKRRPWKSC-UHFFFAOYSA-N	413.551	2.276	30	40	HEEB	
CCOC(=O)c1n[nH]cc1CN1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	585295010	XZXULCDRIZYALY-GOSISDBHSA-N	418.461	2.724	30	40	HEEB	
COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1	2248794	SUNOPUJUUCVHIZ-GOSISDBHSA-N	417.469	2.399	30	40	HEEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O	10021176	KEUALTTUPLJJKE-QZTJIDSGSA-N	421.295	2.271	30	40	HEEB	
Cn1cc([C@H](C(=O)O)N2CCN(c3ncccc3C#N)CC2)c2ccc(C(=O)O)cc21	36360892	PMMJOTNVMOMXBG-LJQANCHMSA-N	419.441	2.091	30	40	HEEB	
C#CCn1/c(=N/C(=O)c2ccccc2Cl)sc2cc(S(N)(=O)=O)ccc21	100875509	GFIOQZNJLYVNIW-JZJYNLBNSA-N	405.888	2.378	30	40	HEEB	
C=CCn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21	100874850	BQDOCZYZVSOBDM-VZCXRCSSSA-N	416.528	2.343	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1	102742610	YELSFRACVSZYCX-WOOAAIBNSA-N	403.442	2.449	30	40	HEEB	
COc1cccc(/C=N\NC(=N)C(=N)N/N=C\c2cccc(OC)c2OC)c1OC	104369262	QOHOLTWDWOLULH-CBSQCECLSA-N	412.450	2.223	30	40	HEEB	
N#Cc1cc(F)ccc1CN1CCC[C@@]12CCCN(C(=O)CN1CCOCC1)CC2	585100826	YCZDAQWBUCJMJR-HSZRJFAPSA-N	414.525	2.377	30	40	HEEB	
COC(=O)CSc1cc(SCC(=O)OC)c(C#N)c(SCC(=O)OC)c1	3670016	HWENCVNKCICZPZ-UHFFFAOYSA-N	415.514	2.354	30	40	HEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)cc2OC)n(C)c1=O	4249402	GGHFYGDRFAZMFO-UHFFFAOYSA-N	411.462	2.032	30	40	HEEB	
C=CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1cccs1	4876018	TVHOVMQWGNAOGR-IBGZPJMESA-N	413.503	2.011	30	40	HEEB	
N#Cc1ccc(OC[C@@H](O)Cn2cnc3ccc(Br)cc3c2=O)cc1	14187046	NXFHQICGTMPKHQ-AWEZNQCLSA-N	400.232	2.471	30	40	HEEB	
C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)NC2(C#N)CCCCCC2)C1=O	24974924	AVMMZEAQHGJZOF-LJQANCHMSA-N	404.417	2.465	30	40	HEEB	
N#CCc1ccc(OC[C@H](O)CNC[C@@H](c2cccs2)N2CCOCC2)cc1	39978414	NSWSBKVMIPOWAL-QUCCMNQESA-N	401.532	2.217	30	40	HEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)c(OC)c1	102892055	YKIIIZSLVXWTQD-YDJIHCHBSA-N	424.453	2.262	30	40	HEEB	
C=CCc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)ccc1OC	224228681	IPXUKBIKWXSEMN-UHFFFAOYSA-N	418.515	2.483	30	40	HEEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O	409081489	PLTAIWOJHSKNHA-SSZFMOIBSA-N	416.499	2.481	30	40	HEEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc1OCC	409210572	JQSBGYBRGFJSQO-ATVHPVEESA-N	420.487	2.449	30	40	HEEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc(O)cc1	4729754	IOEOGWBBCFTNIJ-AFUMVMLFSA-N	418.457	2.208	30	40	HEEB	
C[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	5786858	MUTDXYHSHCZRSQ-CZUORRHYSA-N	407.492	2.075	30	40	HEEB	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N	12654805	GVDWHNFJQDXBSE-IBGZPJMESA-N	424.413	2.403	30	40	HEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	32506939	DLNRRRRBXSYGIY-ZWEUNIGQSA-N	412.533	2.495	30	40	HEEB	
C=CCO[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccc(OC)cc2)[C@H]2OC3(CCCCC3)O[C@H]12	4100829	ZHUWNCGRUWFHCZ-LUDAKILFSA-N	420.502	2.331	30	40	HEEB	
C=CCNC(=O)N1CCC(O)(c2csc(CN(C)Cc3cccnc3)n2)CC1	225426075	WLPHCJHMOICEQK-UHFFFAOYSA-N	401.536	2.349	30	40	HEEB	biogenic,in-vitro
N#Cc1ccc(F)c(CS(=O)(=O)N2CCN(c3ncnc4ccsc34)CC2)c1	500937781	WZAXHTUFHHYQES-UHFFFAOYSA-N	417.491	2.354	30	40	HEEB	
CCN(CC)c1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	5609529	SRPGUXHGSCEGJH-SFHVURJKSA-N	408.502	2.495	30	40	HEEB	
C=CCn1/c(=N/C(=O)CSCC(=O)N2CCOCC2)sc2cc(C)ccc21	100825318	YVLDIRZIVMZBTR-VXPUYCOJSA-N	405.545	2.217	30	40	HEEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)NC2=O)cc1Br	409055528	JCEJMZPLRRBOMH-UXBLZVDNSA-N	400.026	2.404	30	40	HEEB	
Cc1nn(CC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)c(=O)c(C#N)c1C	24987188	IERIPWXBJLDNII-UHFFFAOYSA-N	422.485	2.131	30	40	HEEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C3\C(=O)Nc4ccccc43)NC2=O)cc1	8664865	HSNYLNBRIAQKRC-OAHLLOKOSA-N	407.455	2.268	30	40	HEEB	
Cc1cc(C)nc(N/C(=N/S(C)(=O)=O)NCCc2c[nH]c3ccc(F)cc23)n1	18077303	HBSGIRPEFOBHRJ-UHFFFAOYSA-N	404.471	2.274	30	40	HEEB	
COc1ccc([N+](=O)[O-])cc1/C=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1	34714924	SHGOEJSXZIGLQK-MOSHPQCFSA-N	412.454	2.435	30	40	HEEB	
N#CCCN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3cc(Cl)ccc23)CC1	36366118	XYJATLUYYJSUGS-GOSISDBHSA-N	404.854	2.036	30	40	HEEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Cl)c1OCC(=O)O	169690773	XGVOVZFIRCEVMS-TUPMOECQSA-N	418.833	2.343	30	40	HEEB	
C=CCOc1c(I)cc(/C=C2\NC(=O)NC2=O)cc1OC	409044070	ASLFTGXLUBWDBP-POHAHGRESA-N	400.172	2.045	30	40	HEEB	
O=C(O)c1cc(C(=O)O)cc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)c1	409408077	OYNUAEMZHYFYNZ-JLMKVHRTSA-N	420.377	2.484	30	40	HEEB	
C[C@@H](NC(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1)C(=O)N1CCOCC1	557417614	GVQSOTFPYLLXDO-OAHLLOKOSA-N	418.925	2.182	30	40	HEEB	
Cc1cccc(/N=C(/N2CCOCC2)P(=O)(N2CCOCC2)N2CCOCC2)c1	12466447	GUTWONDORWPAQE-MRCUWXFGSA-N	422.466	2.172	30	40	HEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1	102676605	KLPLRHOHCVEVGV-OXLCNLPBSA-N	409.316	2.241	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2127263	ALEXXDVDDISNDU-TXNHZKHASA-N	404.503	2.352	30	40	HEEB	biogenic
C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1cccc(C#N)c1	8719300	HFOCQOHGRTYLGK-JTQLQIEISA-N	407.835	2.043	30	40	HEEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1	12761835	MPAAAIOZBHLVAP-KGLIPLIRSA-N	406.533	2.486	30	40	HEEB	
CC(=O)c1ccc(N/N=C2\C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1	2133190	VLOSPXMFZSTTFY-PGMHBOJBSA-N	410.415	2.055	30	40	HEEB	
C=CCn1c(=O)c2c(nc3n2CCCN3c2cc(Cl)ccc2OC)n(C)c1=O	4945130	HOUGGABODBPXMK-UHFFFAOYSA-N	401.854	2.287	30	40	HEEB	
C/C(Cl)=C\Cn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C	5156837	AWUOUWUWTYWTGM-WRNZLZEGSA-N	404.833	2.161	30	40	HEEB	
CCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cn1nc(C)c(C)c(C#N)c1=O	7385389	AZMOKTYCRKTTFZ-UHFFFAOYSA-N	412.475	2.282	30	40	HEEB	
N#CC1(NC(=O)CSc2nnc(COc3ccccc3F)n2N)CCCCC1	7978661	NRJGMNJCARVGGS-UHFFFAOYSA-N	404.471	2.145	30	40	HEEB	
CCCCOc1cccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9419412	VTAGUGHECZCXPU-LHANULRTSA-N	412.533	2.113	30	40	HEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(CC)Cc2ccc3c(c2)OCCO3)cc1	12778386	FZVSQIIDCVABII-UHFFFAOYSA-N	414.483	2.032	30	40	HEEB	
CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1C	12825479	CIMOMMAQPXPVEW-UHFFFAOYSA-N	400.504	2.143	30	40	HEEB	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1	14186224	GFODCOAMQKWFGE-GJZGRUSLSA-N	415.471	2.104	30	40	HEEB	
O=S(=O)(c1ccc(/N=C(\O)c2cc(N3CCOCC3)ccn2)cc1)N1CCCC1	14239325	UHJQTIPZQBNYJU-UHFFFAOYSA-N	416.503	2.339	30	40	HEEB	
C=CCN1C(=O)/C(=C/c2c(N[C@@H](CC)CO)nc3ccccn3c2=O)SC1=S	16736166	YHXRFQWYKALNGH-GVIGZQTCSA-N	416.528	2.265	30	40	HEEB	
C=CCn1cc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)c(C)n1	19552325	HPZGOMSXCAEORB-UHFFFAOYSA-N	409.490	2.163	30	40	HEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccn1	100426120	BNPIMZAIXPNSRD-NHFXJNLRSA-N	423.469	2.226	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309690	YFEZECGXTFWDPY-SDDXORIZSA-N	420.556	2.351	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)[C@@H]1CCCO1	5241937	JMYXXHYELQOIDT-NEIYXTIMSA-N	414.936	2.116	30	40	HEEB	
C=CCn1c(C)nnc1S[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	6909802	IGGAUWFUPBFJET-GFCCVEGCSA-N	409.537	2.142	30	40	HEEB	
CCCCc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	12276988	MLRGMWLXNGUCAH-VHJGWARJSA-N	424.544	2.495	30	40	HEEB	
C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)NC2(C#N)CCCCCC2)C1=O	24974914	AVMMZEAQHGJZOF-IBGZPJMESA-N	404.417	2.465	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1	9375298	DNDACKKEGLGIOZ-MRXNPFEDSA-N	413.342	2.074	30	40	HEEB	
O=C1N/C(=N\N=C2\NC(=O)[C@@H](CC(=O)c3ccc4c(c3)CCCC4)S2)CS1	9914747	AIVNVINPMSAWAC-CQSZACIVSA-N	402.501	2.496	30	40	HEEB	
C#CCOc1ccc(/C=C2/C(=O)NN(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC	13426468	SYHREAUOMGQLJL-AQTBWJFISA-N	420.421	2.345	30	40	HEEB	
C=CCN1N=C(c2ccc(Cl)cc2)Cn2c1nc1c2c(=O)n(CC=C)c(=O)n1C	5148189	SBCVOBYYFDXIRR-UHFFFAOYSA-N	410.865	2.146	30	40	HEEB	
CCCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C	9311062	ODAPKQQIWAGEHZ-VXLYETTFSA-N	419.283	2.052	30	40	HEEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2nccnc2N)n(Cc2ccc(F)cc2)c1C	16669466	ZKYKUIVFBITQOE-UHFFFAOYSA-N	422.420	2.332	30	40	HEEB	
COc1ccc(C(=O)/N=C(/NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1OC	18077388	KPAOECJVLNPAHL-UHFFFAOYSA-N	423.477	2.274	30	40	HEEB	
CC[C@@H](C)[C@H](/N=C(\O)N1CC(O)=Nc2ccccc21)C(=O)N1CCC[C@@H]1C(=O)O	25076442	YPHAYFLTWWLPTN-VMGRFDJRSA-N	402.451	2.499	30	40	HEEB	biogenic
CN1CCN(c2ncccc2CNC(=O)[C@H](C#N)c2ccc3ccccc3n2)CC1	95453897	CCSUBAALAGNKAL-LJQANCHMSA-N	400.486	2.305	30	40	HEEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(I)o1)[C@@H]1C[C@@H]31	1529453784	WICDRSNPKSDZHG-GVNQPNQCSA-N	408.195	2.271	30	40	HEEB	
C[C@H](C(=O)OCC(=O)N(CCC#N)c1ccccc1)N1C(=O)c2ccccc2C1=O	3276033	SVSDYVCBPUZYQA-OAHLLOKOSA-N	405.410	2.161	30	40	HEEB	
COc1cc(Br)cc(/C=N\Nc2cn[nH]c(=O)c2Br)c1O	6143402	SMLBYTKOFZRFBH-TVPGTPATSA-N	418.045	2.455	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1	6424064	BIGSYVOYUKTKHP-SFHVURJKSA-N	412.398	2.182	30	40	HEEB	
Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)n1C1CC1	8314998	RRLAGKWGYZWJPA-UHFFFAOYSA-N	412.515	2.458	30	40	HEEB	
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F	9012886	BRAIYFOCVMHTSA-UYTDBDHRSA-N	400.318	2.240	30	40	HEEB	
CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccco3)CC2=O)CC1	100424870	IVWUDBQLFPZGFL-UHFFFAOYSA-N	415.534	2.493	30	40	HEEB	
O=C1C=CC=C/C1=C\Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12	100487570	YWRFBXPQBUKIHP-MDZDMXLPSA-N	423.424	2.030	30	40	HEEB	in-vitro
C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CCCOC(C)C)c1=N	101107978	SEPYEEFKWMJQKQ-UHFFFAOYSA-N	409.490	2.168	30	40	HEEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCCC)[C@@]12C(=O)Nc1ccccc12	2483486	KBAWBPZLPJRNJD-QFIPXVFZSA-N	412.442	2.424	30	40	HEEB	
O=S(=O)(c1ccc(NC(=S)N/N=C/c2cccc(F)c2)cc1)N1CCOCC1	3254047	NYHJGBDEQZSHDB-DEDYPNTBSA-N	422.507	2.167	30	40	HEEB	
C[C@@H](C(=O)OCC(=O)N(CCC#N)c1ccccc1)N1C(=O)c2ccccc2C1=O	3276032	SVSDYVCBPUZYQA-HNNXBMFYSA-N	405.410	2.161	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	4416483	YMEARCSRSRFMKW-RODBXUTMSA-N	404.503	2.497	30	40	HEEB	biogenic
CCOC(=O)C(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1	20622301	CBQFZBDGPZCQJD-UHFFFAOYSA-N	414.506	2.140	30	40	HEEB	
CC(=N\NC(=N)N)/C(=N/Nc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C	25585211	MUXGXZPMQXVLNA-QJCIKPQHSA-N	410.438	2.477	30	40	HEEB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C#N)CC2)c1	34872278	VPANCWJCWZCVCA-UHFFFAOYSA-N	412.515	2.120	30	40	HEEB	
Cc1cc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)n2c(nc3ccccc32)c1C#N	4269527	OFAZUKOZAAAVHJ-ZDUSSCGKSA-N	414.512	2.063	30	40	HEEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	5321366	DDRKGOKEXBUSIS-ZEYQEJGOSA-N	416.524	2.363	30	40	HEEB	
Cc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	5341655	MYPFZSQTKVTAKZ-NOJWBWKLSA-N	410.517	2.160	30	40	HEEB	
C=CCn1c(=O)c(C(=O)NC[C@H]2CCCN2CC)c(O)c2cc(OC)c(OC)cc21	101351084	WFLQHZCLARWZPG-CQSZACIVSA-N	415.490	2.124	30	40	HEEB	
O=C(O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409402756	FZWXOGFEOFPMLI-KUDNYVPYSA-N	419.231	2.054	30	40	HEEB	
CCOC(=O)C1=CNc2c(C#N)cnn2[C@@]1(C(=O)OCC)c1c[nH]c2ccccc12	5496784	VLRPJGCRCSUOGF-NRFANRHFSA-N	405.414	2.415	30	40	HEEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)[C@@H]3CC(=O)N(C4CC4)C3)CCCCC2)cn1	12219566	NDMYAQKWSKFJIM-GOSISDBHSA-N	408.502	2.222	30	40	HEEB	
N#Cc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3CC3CC3)cc2)cc1	67896840	SMJYBGULOZOZHC-IFMALSPDSA-N	405.454	2.481	30	40	HEEB	biogenic,in-vitro
C#CCNS(=O)(=O)c1ccc(C(=O)N(CC)[C@@H](COC)Cc2ccccc2)cc1	78972244	ALKRNRFOODNOCY-HXUWFJFHSA-N	414.527	2.318	30	40	HEEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O2	100820590	OVKMZYYXBRYURH-XNTDXEJSSA-N	402.384	2.486	30	40	HEEB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCS)C(=O)[C@@]12C	103147035	XFCRHLAFTSXJIP-SQSZOCELSA-N	403.456	2.088	30	40	HEEB	biogenic
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/Cc1ccccn1	408538039	YPFCEIITXGVBHE-LEBHLANCSA-N	401.220	2.314	30	40	HEEB	
C=CCN(CC=C)C(=O)COC(=O)c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1	12733148	RTXRCUVOYGNTLU-UHFFFAOYSA-N	403.420	2.222	30	40	HEEB	
C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C(=O)N1C	408967027	PGISIBNMODTSEW-XXUJCTABSA-N	404.517	2.273	30	40	HEEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(C(=O)OCC)cc4)c(C)c(C)n23)n(C)c1=O	4250869	BQLBARPQMHZXGU-UHFFFAOYSA-N	421.457	2.118	30	40	HEEB	
O=c1cn[nH]c(=S)n1/N=C/c1cc(Br)c(O)c(Br)c1O	9083047	VYXNJRLHUCAYRH-JLZUIIAYSA-N	422.058	2.119	30	40	HEEB	
C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	9777775	PXURXGHVRCGHNN-JOCHJYFZSA-N	420.425	2.125	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc(-c3ccccc3)no2)CC1	32664754	WHOCBDFVSSKUIC-UHFFFAOYSA-N	409.471	2.115	30	40	HEEB	
CC(=O)[C@](C#N)(CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1c(Cl)cccc1Cl	40155618	KQYKTESSYCWANR-BDJLRTHQSA-N	403.287	2.037	30	40	HEEB	
Cc1cc(C(=O)N2CCOC[C@]3(CC[C@@H](CNc4ccc(C#N)cn4)O3)C2)cc(C)n1	306123465	AOADTEYENGMWNG-REWPJTCUSA-N	421.501	2.467	30	40	HEEB	
CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(O)nc2ccccc2c1=O	409359960	NRFDTOPVEGMXDX-CQSZACIVSA-N	424.457	2.381	30	40	HEEB	
CN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)CC1	4812528	HEBPKYOFHYECGM-SFHVURJKSA-N	400.486	2.305	30	40	HEEB	
COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)NC1(C#N)CCCCCC1	32770299	WFBJSSNOHUZYMG-UHFFFAOYSA-N	420.535	2.281	30	40	HEEB	
COc1ccc(CCN2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302793	SPTLSWGCVONJKD-NNGLLJABSA-N	410.561	2.381	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)c(OC)c1	102745169	IPOYGDRGJFWKBW-LFVOPCPISA-N	411.458	2.082	30	40	HEEB	
CCc1cccc(CC)c1N1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	9383453	UZQHIXTVVPGLSG-JCFLCSRNSA-N	424.544	2.278	30	40	HEEB	
C#CCOc1c(I)cc(/C=C2\SC(=N)NC2=O)cc1OC	16195342	XXGOQSWSRXYDNW-XFFZJAGNSA-N	414.224	2.450	30	40	HEEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(N)=O)cc3)c2C)C(=O)NC1=S	408901930	JAAFEBVGEDREON-GZTJUZNOSA-N	408.483	2.006	30	40	HEEB	
Cn1c(=O)nc(O)c2c1nc(N/N=C/c1cccnc1)n2CCCOc1ccccc1	585158437	KSVJOFPKHFAZLQ-OEAKJJBVSA-N	419.445	2.146	30	40	HEEB	
Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C	89688760	JALYHFTYMGCJMP-UHFFFAOYSA-N	413.499	2.087	30	40	HEEB	
C=CCn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(S(N)(=O)=O)ccc21	100874614	RMXWULDUOHWUDF-ZZEZOPTASA-N	403.485	2.286	30	40	HEEB	
Cc1ccc(Cn2c(=O)c3c(nc(/N=C/c4ccccc4O)n3C)n(C)c2=O)cc1	101210798	QZWTXTSQBCLCNV-FSJBWODESA-N	403.442	2.247	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccncc2)/C1=C(\O)c1ccccc1	104235771	YFZIWIOKUQTTJK-NHFXJNLRSA-N	407.470	2.226	30	40	HEEB	
CC(=O)/C(=C\NC(=S)N/N=C1\C(=O)Nc2ccccc21)C(=O)Nc1ccccc1C	104301693	QFNCVHAOHCUVJV-RVDMUPIBSA-N	421.482	2.227	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@]2(O)[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253617614	YMEARCSRSRFMKW-YHHUUVGUSA-N	404.503	2.497	30	40	HEEB	
N#Cc1c(Cl)cccc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9349519	XZDRQQDANDUVGX-UHFFFAOYSA-N	419.890	2.494	30	40	HEEB	
Cc1ccc(-c2ncc(C#N)c(=O)n2CC(=O)N2CCN(c3ccccc3)CC2)cc1	49006175	RZAVDKBHWLGXIT-UHFFFAOYSA-N	413.481	2.439	30	40	HEEB	
CCOC(=O)c1ccc(/N=C/[C@H]2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1	4738600	MAFNHYPXAMRZAW-QQZPLFJDSA-N	409.398	2.473	30	40	HEEB	
Cc1cccc(NC(=O)C/C(N)=N/OC(=O)[C@H]2CCCN2C(=O)c2ccco2)c1C	8986527	PDJCUNCLTYNSDK-MRXNPFEDSA-N	412.446	2.345	30	40	HEEB	
O=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1	13366297	DPNHOKAQMGCXON-XCVCLJGOSA-N	403.412	2.034	30	40	HEEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O	18219671	NSMOHLUDMMFEJU-MRXNPFEDSA-N	401.422	2.348	30	40	HEEB	
Cc1nc(CN2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)cs1	40080399	JHRYHHMFLHJZBN-UHFFFAOYSA-N	410.547	2.279	30	40	HEEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	100450250	AJSVBOSBWQDHMA-WENBPLFZSA-N	419.485	2.329	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccnc2)/C1=C(\O)c1ccccc1	102883371	YETKQNNQYNZZNB-NHFXJNLRSA-N	407.470	2.226	30	40	HEEB	
Cc1ccc(NC(=O)Cn2c(=O)/c(=C\c3ccc(N(C)C)cc3)s/c2=C/C#N)cc1	6826139	GUZGHHBJHRRGGI-RVSLEEANSA-N	418.522	2.056	30	40	HEEB	
C=CCNC(=O)COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccs1	11344453	LSMNARWWFDERLB-UHFFFAOYSA-N	404.444	2.477	30	40	HEEB	
CCN(CC)c1ncc(C#N)c(NC(=O)CSc2nnc(-c3cccnc3)n2C)n1	19796945	ZSVAEFSSWIMDDL-UHFFFAOYSA-N	423.506	2.116	30	40	HEEB	
CN(C)c1ncc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)cn1	585293412	GZIZDMXQDCFAOD-LJQANCHMSA-N	401.478	2.680	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)[C@@H]1CCCO1	5267446	IQCBCHUIIAGUEU-NEIYXTIMSA-N	414.936	2.116	30	40	HEEB	
O=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1	13361991	YWMMNDLEUUKVKI-RUDMXATFSA-N	404.400	2.244	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc([N+](=O)[O-])cc1	35388700	PXYINXUXAFNDPE-OOSNJVJTSA-N	417.414	2.093	30	40	HEEB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	12979093	WMMFIUPYZKWOMT-FQEVSTJZSA-N	420.469	2.178	30	40	HEEB	
COc1cccc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)c1OC	18201083	NJXNRPXNQSPZKM-AWEZNQCLSA-N	403.394	2.245	30	40	HEEB	
CC(=O)Nc1cccc(-n2cnnc2SCc2cc(O)n3ncc(C#N)c3n2)c1	47222516	YZPCKBBLVNXCEN-UHFFFAOYSA-N	406.431	2.138	30	40	HEEB	
C[C@@]1(c2ccc(OC(F)(F)F)cc2)NC(=O)N(CC(=O)N[C@@](C)(C#N)C2CC2)C1=O	58246294	HWWBQKZAXBMUKM-ROUUACIJSA-N	424.379	2.161	30	40	HEEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)OC	409403809	JBXPPTNHIMCLBT-HZVDNRATSA-N	424.453	2.117	30	40	HEEB	
N#CCCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc21	3343036	MAJTUEKTGLKFRD-UHFFFAOYSA-N	415.500	2.328	30	40	HEEB	
CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NC1(C#N)CCCC1	4328657	NUCCVDFFNAXNLR-MRXNPFEDSA-N	403.504	2.034	30	40	HEEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC	9312574	BCSBRPFNYIXNED-FQEVSTJZSA-N	424.453	2.418	30	40	HEEB	
COc1cccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1	13724225	AISDZLJYXFODAM-LJQANCHMSA-N	410.474	2.242	30	40	HEEB	
CCOC(=O)Cc1csc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)n1	24916379	MKVHGPZNFOHPIW-UHFFFAOYSA-N	412.475	2.351	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O	222632055	JUIONSDSEPAIRG-UHFFFAOYSA-N	419.478	2.142	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1ccc2c(c1)OCO2	9423103	OYZZENQCBVPDKY-UCPXIFCCSA-N	416.480	2.331	30	40	HEEB	
COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCCC(=O)O)cc2)c(OC)c1	13366289	KFRKUKIHGDHCSJ-UXBLZVDNSA-N	419.455	2.353	30	40	HEEB	
C=C(C)C[C@@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]21O3	100165267	YVNOQYLCFXZBIS-SIHNRPMKSA-N	413.470	2.448	30	40	HEEB	
COc1ccc(CCn2c(=O)c(C#N)cc3c(=O)n4cc(C)ccc4nc32)cc1OC	2241363	XMTLHVZSUVFIBJ-UHFFFAOYSA-N	416.437	2.449	30	40	HEEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc(Br)cc2)[C@H]1S(C)(=O)=O	252514255	BKSAOELRMKFDTE-WOSRLPQWSA-N	418.309	2.422	30	40	HEEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1	5785986	KOFVGOBTYJNQHU-QRWLVFNGSA-N	405.882	2.286	30	40	HEEB	
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1	6606159	RDWIYYGTUCIMTO-HNNXBMFYSA-N	406.485	2.343	30	40	HEEB	
N#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	7903115	AYTIFNKPKHGXKA-UHFFFAOYSA-N	417.462	2.370	30	40	HEEB	
CN1/C(=C\C(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C(C)(C)c2ccccc21	17720654	TUGWIOXNVGOYEJ-POHDFXHOSA-N	422.481	2.361	30	40	HEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c1	78878339	YXCMSUDHJRSATR-OAHLLOKOSA-N	423.535	2.232	30	40	HEEB	
COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	96286677	NCRUEMQVGGFUTO-XACUDEJRSA-N	412.533	2.351	30	40	HEEB	
Cc1nn(CC(=O)Nc2cccc(C#N)c2)c(C)c1S(=O)(=O)N1CCC(C)CC1	7025423	IVMRITZPIQYJIO-UHFFFAOYSA-N	415.519	2.431	30	40	HEEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(NS(C)(=O)=O)CC1	11105176	SGFLPKDPYYKHSN-ZDUSSCGKSA-N	424.592	2.229	30	40	HEEB	
C=CCNC(=O)CCc1nc2cc(S(=O)(=O)N3CCCC3)ccc2n1CCC	21876992	MEUCFMOJAPOVSY-UHFFFAOYSA-N	404.536	2.466	30	40	HEEB	
C=CCN(CC=C)C(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CCC	23044154	NWHZSYSQCHZOQA-UHFFFAOYSA-N	408.549	2.386	30	40	HEEB	
C=CCc1ccc(OCC(=O)Nc2cccc([C@@]3(C)NC(=O)NC3=O)c2)c(OC)c1	40110826	IIUFQEFLVCFVIU-JOCHJYFZSA-N	409.442	2.496	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c(OC)c1	102741746	JUAZSVVXPFUAOA-LFVOPCPISA-N	411.458	2.082	30	40	HEEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	16741134	FIKJHBUDIHBMQQ-DDVQTAGUSA-N	403.323	2.461	30	40	HEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(=O)[nH]c2ccccc12	36386983	RTTCOAGZKCFZCX-UHFFFAOYSA-N	410.455	2.251	30	40	HEEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCO)cc1	96336450	IKDBFBYGZPHXNL-IBGZPJMESA-N	413.426	2.283	30	40	HEEB	
CC(=O)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409356859	HQTIRTYKYKEVHF-UHFFFAOYSA-N	402.750	2.471	30	40	HEEB	
COc1ccc(-n2nc3c(=O)n(N)c(-c4ccc(Cl)cc4)cc3c(C#N)c2=O)cc1	16217531	MINDAPHOEUXGIZ-UHFFFAOYSA-N	419.828	2.462	30	40	HEEB	
CC(=O)c1ccc(NC(=O)C[C@H]2N=C(N/C(N)=N\c3ccc(C)cc3)N=C2O)cc1	22607445	RQUZGOPJIZGBJZ-QGZVFWFLSA-N	406.446	2.457	30	40	HEEB	
N#Cc1ccc(CN2CCN(CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC2)cc1	24969302	IGAMRFRPFAZOSV-XMMPIXPASA-N	417.557	2.067	30	40	HEEB	
CCOC(=O)c1ccc(N/N=C(\C(=O)OC)S(=O)(=O)c2ccccc2F)cc1	96511620	SBPAHESYJAEANK-LTGZKZEYSA-N	408.407	2.375	30	40	HEEB	
COCc1cc(C)n(CC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)c(=O)c1C#N	810887	CPQJRJQPJVRLFS-UHFFFAOYSA-N	403.822	2.254	30	40	HEEB	
COc1ccccc1[C@H]1/C(=C(\O)c2c(C)nn(C)c2C)C(=O)C(=O)N1CCN(C)C	102748037	NERGUCRQURIBHF-WOOAAIBNSA-N	412.490	2.029	30	40	HEEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OC)c1O	214298996	NKUUHTAOHLNBNY-LFIBNONCSA-N	418.471	2.024	30	40	HEEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccncc4)c(=O)n32)cc1	408730406	QOVHVPAFSWJEFY-VOMPUTFMSA-N	405.479	2.228	30	40	HEEB	
C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1cccc(C#N)c1	8719301	HFOCQOHGRTYLGK-SNVBAGLBSA-N	407.835	2.043	30	40	HEEB	
COc1ccc(NC(=O)CN(C)C(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1	14069626	DYTWIPZGJOZKHA-UHFFFAOYSA-N	407.474	2.275	30	40	HEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c1	19564086	GIYQLRHFRACIHC-HXUWFJFHSA-N	423.469	2.001	30	40	HEEB	
N#CCCN(CCN1CCOCC1)CC(=O)Nc1ccc(Br)cc1F	96981220	YADXKVUUDIETIU-UHFFFAOYSA-N	413.291	2.075	30	40	HEEB	
C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)C=O	504792968	FSUKXLYAUACFTB-RMMPCPTDSA-N	408.441	2.050	30	40	HEEB	
COC(=O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081803586	JDJDFHUUYYEAIZ-APVMCDBPSA-N	410.426	2.231	30	40	HEEB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1cccc(C#N)c1	5951062	LNGSINLMANPPNH-UHFFFAOYSA-N	400.460	2.166	30	40	HEEB	
O=c1c2cnn(-c3ccccc3)c2ncn1/N=C/c1ccc(N2CCOCC2)cc1	6587893	LEVBWXFWMGGPRZ-ZVHZXABRSA-N	400.442	2.301	30	40	HEEB	
Cc1cccc(Cn2c(N/N=C/c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1	32933398	RAFIXPHLWZHCQD-YDZHTSKRSA-N	402.458	2.236	30	40	HEEB	
CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cccc(CC#N)c2)c(=O)[nH]c1=O	40129116	DZCQWPKANXDGQL-UHFFFAOYSA-N	421.457	2.425	30	40	HEEB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1	12870009	QPWRZXIELWMWSV-UHFFFAOYSA-N	402.476	2.397	30	40	HEEB	
Cc1ccc(C)c(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	5488667	YKWSHMXRCXLATA-VVWDJWGFSA-N	410.517	2.160	30	40	HEEB	
Cc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	5516070	CVZFOOWZDYDDPU-VLCBPTRESA-N	416.908	2.115	30	40	HEEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(=O)O)cc1)C1=C(N2)c2ccccc2C1=O	18219696	SFHLEZUAKSOPOO-OAHLLOKOSA-N	415.405	2.420	30	40	HEEB	
N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	34853914	DRRLHKXIYVAOLJ-NTUHNPAUSA-N	416.528	2.177	30	40	HEEB	
C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc4c(c3)OCO4)no2)c1=O	38652734	WLMYEVVDMAXPHT-UHFFFAOYSA-N	404.382	2.176	30	40	HEEB	
C=CCn1/c(=N/C(=O)c2ccccc2OC)sc2cc(S(N)(=O)=O)ccc21	100874824	PNDDSAZOORSDHM-ZZEZOPTASA-N	403.485	2.286	30	40	HEEB	
O=C(Nc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	40143616	DYQCRRFBHSJPIM-UHFFFAOYSA-N	420.878	2.388	30	40	HEEB	
C[C@H](NC(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1)C(=O)N1CCOCC1	557417612	GVQSOTFPYLLXDO-HNNXBMFYSA-N	418.925	2.182	30	40	HEEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)Cc1ccc2c(c1)OCCO2	2617213	VMSKQYCSYXNXND-UHFFFAOYSA-N	402.428	2.436	30	40	HEEB	
N#Cc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	3235651	TWZNJILEAWQUTE-UHFFFAOYSA-N	413.455	2.138	30	40	HEEB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1ccccc1C#N	11067761	UUGOMPJBDIOBQG-OAHLLOKOSA-N	405.458	2.192	30	40	HEEB	
Cc1nc(N2CCN(C(=O)C(=O)N3CCC(C)CC3)CC2)c(C#N)c2c1CCCC2	13655162	PVYQICNWLHTACD-UHFFFAOYSA-N	409.534	2.048	30	40	HEEB	
O=C(CCC(=O)N1CCN(c2ccccn2)CC1)/N=C1\N[C@@H]2CCCCC[C@H]2S1	41127873	AGTRKEAIPDBKHA-IAGOWNOFSA-N	415.563	2.431	30	40	HEEB	
COc1ccc(/C=C/C(=O)c2c(O)[nH]c(=O)n(CCc3ccccc3)c2=O)c(OC)c1	13539636	QFLQPCDBOGXOKG-PKNBQFBNSA-N	422.437	2.398	30	40	HEEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1	102546482	YOWQMTOHIMNYJS-HVESIFNPSA-N	403.456	2.187	30	40	HEEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1	409291386	BCLYTEMHFONRHV-UHFFFAOYSA-N	415.247	2.214	30	40	HEEB	
COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1OC	5445636	ZZLNKPXOQPYFAZ-LJQANCHMSA-N	411.410	2.455	30	40	HEEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1	6124795	VGBDRRYDIFRDKF-DJJJIMSYSA-N	409.483	2.484	30	40	HEEB	
CC1=C[C@H]2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C	14857389	MJNAZPNWAXZOTC-BHGIOLERSA-N	417.546	2.144	30	40	HEEB	biogenic,in-vitro
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)[C@@H]1CCCO1	5241959	DYTHVPBTNIIRJX-MIXPVSJYSA-N	400.909	2.120	30	40	HEEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCN3CCOCC3)c(C)c12	20589787	RJMMMUAMPQYIHM-UHFFFAOYSA-N	414.502	2.356	30	40	HEEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCC3=CCCCC3)CN2)cc1OC	40387053	WYDCDPMKBNHQOK-UHFFFAOYSA-N	408.524	2.049	30	40	HEEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1	6508584	PLQRMXHARBXHJK-UHFFFAOYSA-N	412.402	2.376	30	40	HEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)c1	16557305	AIPNXSJRRNSWLA-UHFFFAOYSA-N	420.874	2.355	30	40	HEEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc(C(=O)O)cc1)c1c([nH]c(=O)[nH]c1=O)N2	18200428	DOXRGRFTMPVVJG-BLLLJJGKSA-N	419.393	2.313	30	40	HEEB	
CN1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)[C@H](c2ccccc2)C1	32906559	SCRHFEJQSANUSH-FQEVSTJZSA-N	412.515	2.007	30	40	HEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1	101316348	YRDPOAYTCGEIKR-CYXMAGCYSA-N	417.458	2.391	30	40	HEEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C[C@H]2CCCO2)c1C	8340868	ZUNDURHUAXZZDD-QGZVFWFLSA-N	405.462	2.448	30	40	HEEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(O)c(I)c1	409355260	CMBGIGHZLUOMFU-UHFFFAOYSA-N	407.167	2.295	30	40	HEEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	5322572	MLIRYUCBHVFGJI-SFWGKQECSA-N	409.316	2.241	30	40	HEEB	
C=CCc1ccccc1OC[C@H](O)CN1CCN(S(=O)(=O)c2ccccc2)CC1	12873964	VUNWOOUQHKLIOZ-HXUWFJFHSA-N	416.543	2.161	30	40	HEEB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1	34852025	LKSOXZFPPRSRAO-UHFFFAOYSA-N	418.544	2.182	30	40	HEEB	
C#CCOc1c(I)cc(/C=N/NC(=S)NCC)cc1OC	409372925	NZGNXKWSZMIEOW-RQZCQDPDSA-N	417.272	2.130	30	40	HEEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1)c1ccc(O)cc1	5026552	LZCVHZWAOYCIAZ-AFUMVMLFSA-N	418.457	2.322	30	40	HEEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCc4ccccc4C3)cc2C1=O	5569788	OJCACNQZFWOFKA-UHFFFAOYSA-N	404.422	2.210	30	40	HEEB	
CCc1nc(N2CCN(C(=O)CN3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	6760123	ALZNSPWNSKIEBB-UHFFFAOYSA-N	411.550	2.111	30	40	HEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102878715	JTRZRXSXYGFEEV-MRJHHRETSA-N	422.481	2.449	30	40	HEEB	
C=CCSc1nnc(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)s1	222762652	WLZMIKFDFCPAHR-UHFFFAOYSA-N	416.525	2.356	30	40	HEEB	
Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(S(N)(=O)=O)cc1	409105373	IWCAOTSGEOEQSL-SRZZPIQSSA-N	414.447	2.491	30	40	HEEB	
Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccnc1	2256316	VKHKTMVQJKVGFU-ZXGJNYTGSA-N	415.457	2.353	30	40	HEEB	
COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	4291635	HTLMXSVQXOIWEW-MRXNPFEDSA-N	423.469	2.071	30	40	HEEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H]3C=CS(=O)(=O)C3)c(=O)oc2c1	8764464	LHSOQFFPBMABIS-OAHLLOKOSA-N	417.483	2.416	30	40	HEEB	biogenic
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)c(OC)c1	102744211	RUURTNPZEKEOTH-GHNGSUTGSA-N	400.431	2.280	30	40	HEEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(I)o1	1529453786	WICDRSNPKSDZHG-SIDVWHHWSA-N	408.195	2.271	30	40	HEEB	
Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c2ccccc21	12585815	DVGSKXVZCMTIMG-UHFFFAOYSA-N	408.483	2.197	30	40	HEEB	
CN(C)CCOc1ccc2[nH]c(C(=O)NCC#Cc3ccc(C(=O)NO)cc3)cc2c1	43132290	OHUCIUMMEAYVKS-UHFFFAOYSA-N	420.469	2.009	30	40	HEEB	
CSc1ccccc1NC(=O)C(=O)NCC1CCN(c2nccnc2C#N)CC1	206607646	JOCAJSALVNYNER-UHFFFAOYSA-N	410.503	2.041	30	40	HEEB	
COC(=O)COc1ccc(Br)cc1/C=N\N1C(=O)CSC1=S	409348928	SXQPTFZSDLNNQN-WCSRMQSCSA-N	403.279	2.195	30	40	HEEB	
CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)C1=O	27870061	HWXWFTMCJUCXJH-OAHLLOKOSA-N	415.397	2.124	30	40	HEEB	
CO[C@]12CC(O)=C(C(C)=O)C(=O)[C@]1(C)c1c(OC(C)=O)c(C)c(O)c(C(C)=O)c1O2	5503775	KBKNORJSWVHMCU-SFTDATJTSA-N	418.398	2.195	30	40	HEEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)C(=O)NC1=S	231247167	STCZGRJIQMTKMJ-UXBLZVDNSA-N	411.277	2.279	30	40	HEEB	
O=C(O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409362662	FYOPBJHPCPHXMP-UHFFFAOYSA-N	418.749	2.009	30	40	HEEB	
N#Cc1cnn(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1N	6550004	DTKMHFSRRMDKNB-UHFFFAOYSA-N	401.835	2.480	30	40	HEEB	
CC(C)C(=O)N1CCC(=NO[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)CC1	12527553	YGPQKYGQFFNYKC-GOSISDBHSA-N	400.523	2.375	30	40	HEEB	
COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	96286676	NCRUEMQVGGFUTO-FFCCVRBZSA-N	412.533	2.351	30	40	HEEB	
CCCCc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	100937052	MLRGMWLXNGUCAH-KZLHXAFESA-N	424.544	2.495	30	40	HEEB	
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1	5595918	QNRWXKIGMYNYAP-IBOXJLQUSA-N	400.318	2.240	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1)c1cccs1	20219746	UICFILLDXKYFOK-SFHVURJKSA-N	413.499	2.444	30	40	HEEB	
Cc1ccc(Br)cc1S(=O)(=O)/N=C(\O)C[C@H]1CCS(=O)(=O)C1	70007603	QKXCJSIXZSPGQT-SNVBAGLBSA-N	410.311	2.228	30	40	HEEB	
C[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	5786851	MUTDXYHSHCZRSQ-CJNGLKHVSA-N	407.492	2.075	30	40	HEEB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)cc1	6638349	VFPDDQXIZUKYLM-AWEZNQCLSA-N	415.471	2.429	30	40	HEEB	
CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2sccc2C(N)=O)nc1C	23077216	AZVMZASAVBINKC-UHFFFAOYSA-N	404.473	2.330	30	40	HEEB	
N#Cc1c(NC(=O)CSc2ncnc3c2cnn3CCO)sc2c1CCCC2	1891277	JTKZUBYFYFVNRN-UHFFFAOYSA-N	414.516	2.361	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccs1	9471345	HQMDLFDOOBRLAB-MRXNPFEDSA-N	418.427	2.244	30	40	HEEB	
N#CCc1cccc(C(=O)N2CCN([C@@H]3CCCN(CC(F)(F)F)C3=O)CC2)c1	95998275	JJPRVVRCMIYQRC-QGZVFWFLSA-N	408.424	2.064	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)[C@H]1CCCO1	105348358	JMYXXHYELQOIDT-AOWHTPGVSA-N	414.936	2.116	30	40	HEEB	
O=C(O)COc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409403545	ABHRFDQGQMSOET-VUKUWZNJSA-N	419.231	2.054	30	40	HEEB	
C=CCNC(=S)N/N=C/c1ccc(OC)c(Cn2nc(C)c([N+](=O)[O-])c2C)c1	2747834	JVJRJVKXRBNAIJ-KEBDBYFISA-N	402.480	2.449	30	40	HEEB	
NC(=O)c1cncc(C#CC2(NC(=O)[C@@H]3CC(=O)Nc4ccccc43)CCCCC2)c1	12224637	SEAPPGKAYCZFNC-LJQANCHMSA-N	416.481	2.477	30	40	HEEB	
COc1cccc(/C=N\NC(=N)C(=N)N/N=C/c2cccc(OC)c2OC)c1OC	104369266	QOHOLTWDWOLULH-QEUMEHMPSA-N	412.450	2.223	30	40	HEEB	
CCCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1ccc(S(=O)(=O)NC)cc1	4785872	PGDAEBLFDMCJQB-AXLWCPOOSA-N	401.579	2.372	30	40	HEEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	5322573	MLIRYUCBHVFGJI-WCFDQUBMSA-N	409.316	2.241	30	40	HEEB	
O=C1Nc2ccc(S(=O)(=O)OCCN3C(=O)c4ccccc4C3=O)c3cccc1c23	12284765	OCLVBMYYUNQISM-UHFFFAOYSA-N	422.418	2.407	30	40	HEEB	
CCOC(=O)c1[nH]c(C)c(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c1C	58505945	PWGXFGOUWXIYMZ-QFIPXVFZSA-N	422.441	2.330	30	40	HEEB	
CCOC(=O)c1cn(CCOC)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c1=O	203893212	AJVFXYUFORONRW-UHFFFAOYSA-N	401.268	2.124	30	40	HEEB	
N#Cc1ccc(COC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1	3332242	JELJGDACXVARLC-UHFFFAOYSA-N	420.252	2.454	30	40	HEEB	
C=CCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C(C)=O)cc1	13027174	BIBKVMZICXYBJX-UHFFFAOYSA-N	402.472	2.395	30	40	HEEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CCO)c4ncn3n2)cc1OC	13623853	BFWXVLQPMKYSEZ-AUEPDCJTSA-N	424.461	2.256	30	40	HEEB	
Cc1[nH]n(-c2ccccc2)c(=O)c1N/N=C1/C(=O)C=C(S(=O)(=O)O)c2ccccc21	138108258	BJAHFHRRJBLTQK-ZBJSNUHESA-N	424.438	2.102	30	40	HEEB	
COc1ccc(S(=O)(=O)N2C[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)cc1Cl	1889211495	ZFEKSTDIFMZYIQ-HUUCEWRRSA-N	418.906	2.372	30	40	HEEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)o1	5885014	GACFSRMLTPOMNA-WOOAAIBNSA-N	414.433	2.481	30	40	HEEB	
COc1cc(C(=O)OCc2ccccc2C#N)ccc1OCC(=O)N1CCOCC1	7005529	ZYSKAZHAQKNSFA-UHFFFAOYSA-N	410.426	2.161	30	40	HEEB	
COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NCc2ccccc2)ccc1OCC#N	12565568	UKTIFOLVPUPCCG-CSKARUKUSA-N	423.425	2.180	30	40	HEEB	
Nc1nc(N2CCOCC2)nc2c1[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2	20635573	BISCDGHRDCPEQX-MRXNPFEDSA-N	422.445	2.368	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC	36638580	JBTKMJXRSUCFTE-FQRZYHGUSA-N	412.533	2.351	30	40	HEEB	
Cn1nc(C(C)(C)C)cc1C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)NCC#N	43075788	MZRVIHRERYCHBL-OAHLLOKOSA-N	401.898	2.352	30	40	HEEB	in-vitro
N#CCCN1CCN(C(=O)c2c3c(n4ccccc24)C(=O)c2ccccc2C3=O)CC1	95474980	HKVFQKKUYIOCFJ-UHFFFAOYSA-N	412.449	2.386	30	40	HEEB	
COc1c(Br)cc(Br)cc1/C=N/Nc1nnc(C)n1N	5510184	OALLYSUEJLBTAZ-PJQLUOCWSA-N	404.066	2.280	30	40	HEEB	
C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H]1CCS(=O)(=O)C1	12322074	WNTZDKCJXLEEKA-MRXNPFEDSA-N	419.499	2.292	30	40	HEEB	biogenic
COC(=O)COc1ccccc1[C@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CC(C)(C)C2	818764	PVBVETUIOYGSQI-QGZVFWFLSA-N	415.442	2.339	30	40	HEEB	
C=CCn1c(SCC(=O)N[C@H]2CCCCNC2=O)nnc1-c1ccc(OC)cc1	40127456	IMJLPABSAGUZAX-INIZCTEOSA-N	415.519	2.017	30	40	HEEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	101308479	XWRRBLYOSOBOPC-BCJDZXADSA-N	403.407	2.220	30	40	HEEB	
C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)c1	223878219	APRXEHQLWYATMK-UHFFFAOYSA-N	404.488	2.440	30	40	HEEB	
COCCNC(=O)c1ccc(Cn2c(SCC#N)nc3ccccc3c2=O)cc1	12414610	OJKCEFCLJYDFIO-UHFFFAOYSA-N	408.483	2.437	30	40	HEEB	
CCCCCCCn1c(CN2C[C@H](C)O[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C	96019604	LGGRUTLDBKRIKR-IYBDPMFKSA-N	405.543	2.013	30	40	HEEB	
COCCCNC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc12	2251928	FQQWXTNRUTUKJW-DHRITJCHSA-N	403.446	2.210	30	40	HEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1F	13719321	GALJLPHNNRWDBF-GOSISDBHSA-N	400.454	2.316	30	40	HEEB	
CC(C)(CNC(=O)COc1ccc(C#N)cc1)CNC(=O)COc1ccc(C#N)cc1	3287189	FPBNEUOHMGKYAK-UHFFFAOYSA-N	420.469	2.146	30	40	HEEB	
CCN(CC(=O)Nc1ccc(OC)cc1)Cc1nc2ccccc2c(=O)n1CC#N	14729301	NAUZNIGGMXJULW-UHFFFAOYSA-N	405.458	2.389	30	40	HEEB	
Cc1oc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N1CCCCC1	40283276	LOTGDLVYJDXXIX-UHFFFAOYSA-N	419.507	2.041	30	40	HEEB	
COc1ccc(CCN2C[C@H](C(=O)N[C@@H](C#N)Cc3ccccc3)CC2=O)cc1OC	95393752	PZRXPDYGOVXPKD-WOJBJXKFSA-N	421.497	2.346	30	40	HEEB	
Cc1ccc(S(=O)(=O)N/N=C\C=C/C=N\NS(=O)(=O)c2ccc(C)cc2)cc1	102960727	XWPJPUFRXJFWJT-DGRXGKHOSA-N	420.516	2.088	30	40	HEEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1	9014491	XYYJUPATKMBGDL-GOSISDBHSA-N	401.415	2.266	30	40	HEEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCc1ccco1	12421131	DYYPVOLABUMEJP-UHFFFAOYSA-N	414.443	2.439	30	40	HEEB	
CC(=O)N1CCc2c(sc(NC(=O)c3cccc(S(C)(=O)=O)c3)c2C#N)C1	4517924	ZSNHLZLPQRPHBY-UHFFFAOYSA-N	403.485	2.180	30	40	HEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccco2)cc1	9013544	FYLLXNGAZRDKQN-SFHVURJKSA-N	401.415	2.266	30	40	HEEB	
Cc1ccc2nc(NCCNC(=S)NCCCN3CCOCC3)c(C#N)cc2c1	20151298	ZOXNZDYCDGHIBG-UHFFFAOYSA-N	412.563	2.013	30	40	HEEB	
CC(=O)N1CCC(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)CC1	31419217	GPZANTPPGIKBAR-UHFFFAOYSA-N	420.535	2.134	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(Cl)cc1	4291668	FTLUXTSFUIONOJ-HNNXBMFYSA-N	401.850	2.298	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc4c(c3)OCO4)CC2)cc1	8878969	VOJWVPFYDGBJGG-UHFFFAOYSA-N	414.439	2.293	30	40	HEEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)[C@@H]3CC(=O)N(C(C)C)C3)CCCCC2)cn1	12144136	GIUNXPHYWBCZJH-LJQANCHMSA-N	410.518	2.468	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc(OC(F)F)c2)CC1	18039046	YONHOLIFSSSXDC-UHFFFAOYSA-N	421.425	2.306	30	40	HEEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCC(=O)OC)C1=O	409088366	IXNNXFYUAIIFNW-UVTDQMKNSA-N	419.455	2.196	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccnc2)/C1=C(\O)c1ccccc1	102883373	YETKQNNQYNZZNB-YDJIHCHBSA-N	407.470	2.226	30	40	HEEB	
COc1nc(N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)nc(N2CCOCC2)n1	16248184	TVGYSHRXZLQVNT-CIAFOILYSA-N	424.417	2.121	30	40	HEEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)s1	225820453	ZIDOINLPSWMFQC-UHFFFAOYSA-N	413.550	2.068	30	40	HEEB	
CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1	575424692	VOQLWUBZUZKJBK-LBPRGKRZSA-N	409.327	2.023	30	40	HEEB	
O=S1(=O)CC[C@@H](/N=C(\O)CSc2ncnc3c2cnn3-c2ccccc2)C1	3531402	LAPCXENJAVMUJE-GFCCVEGCSA-N	403.489	2.051	30	40	HEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1	6786735	AUFHGJNRHIOYET-LFVOPCPISA-N	412.442	2.042	30	40	HEEB	
C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N	13011220	DWFLNXSEWSSRCD-CQSZACIVSA-N	416.459	2.307	30	40	HEEB	
O=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c(O)c([N+](=O)[O-])c1	6017640	JKIYDWZHCWQBOP-VIZOYTHASA-N	400.756	2.174	30	40	HEEB	
C=CCOc1c(Br)cc(CNCCSc2nnnn2C)cc1OC	16363641	SXPGCQKOGDJFQG-UHFFFAOYSA-N	414.329	2.428	30	40	HEEB	
C=C(C)CN1CCN(CC(=O)N2C[C@@H](c3csnn3)[C@H](c3ccccc3)C2)CC1	23089282	KGBUEJWUXIYCBW-VQTJNVASSA-N	411.575	2.441	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	119283118	TWTQAUNDMFWPEE-SLPBGVIDSA-N	406.519	2.385	30	40	HEEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCO)cc1	8771415	KJCIAUIPFLUVAV-GOSISDBHSA-N	411.410	2.052	30	40	HEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](c1cccs1)N1CCOCC1	13011471	RKARFUDPULXGRJ-SFHVURJKSA-N	414.531	2.047	30	40	HEEB	
C=CCOc1ccc(C(=O)N2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)cc1	72389529	JXBGWOIOOOEKMK-HZPDHXFCSA-N	424.501	2.147	30	40	HEEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ncccn5)CC4)[C@H]3[C@H]3O[C@@]132	100775792	DJKXKXACTBROJG-JSPOBDBASA-N	412.534	2.124	30	40	HEEB	biogenic
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccco1	6813687	FEJLEZYVKMBQPI-GHNGSUTGSA-N	400.406	2.173	30	40	HEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(C(=O)NCc2ccccc2)CC1	9980659	KGHZSXHOFBTKSK-UHFFFAOYSA-N	420.513	2.351	30	40	HEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)c1	17056499	POUPIXCOWNAQGP-FQEVSTJZSA-N	423.469	2.001	30	40	HEEB	
C=CCOc1ccc(C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)cc1OC	25993818	VFEYIYLXQMGVMW-UHFFFAOYSA-N	419.455	2.459	30	40	HEEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O	409365222	YROFNJDHPFWFFM-UHFFFAOYSA-N	417.805	2.500	30	40	HEEB	
CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	4867681	GHFYDRPAKBGUBP-QGZVFWFLSA-N	408.502	2.351	30	40	HEEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)o1	5595835	GACFSRMLTPOMNA-LFVOPCPISA-N	414.433	2.481	30	40	HEEB	
C=C(C)CN1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3ccc(OC)cc23)CC1	36370068	GDWBQPZDPJHWJQ-NRFANRHFSA-N	415.490	2.444	30	40	HEEB	biogenic
C=CCNC(=O)c1ccccc1NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O	224585462	NEPZMZRCQXRCKC-SFHVURJKSA-N	401.488	2.174	30	40	HEEB	
COC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409404095	KFHIUHAEERDWIO-MWDDYTRKSA-N	418.833	2.041	30	40	HEEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NCc1ccc2c(c1)OCO2	5813030	OTAVANUKJZMPTG-ZDUSSCGKSA-N	409.398	2.129	30	40	HEEB	
COc1ccccc1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	20754821	QRJWGDCJZVWQDI-CPNJWEJPSA-N	420.447	2.070	30	40	HEEB	
C=CCn1c(S[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C	21668552	MTKMZOJIBWSURV-KBPBESRZSA-N	424.548	2.159	30	40	HEEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)s1	223383496	AJCNULUVCNGELQ-UHFFFAOYSA-N	420.488	2.499	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1	1775972985	AKRSIPULVYXHOA-UHFFFAOYSA-N	410.377	2.010	30	40	HEEB	
C=CCOc1ccccc1/C=c1/sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O	2416269	FCJAFJICWRQTNV-CPNJWEJPSA-N	421.453	2.354	30	40	HEEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	9580584	HCZLFVSLOQCRIH-LCJLFDQKSA-N	403.407	2.220	30	40	HEEB	
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	20461730	NPMGMYZCJWLUJE-UHFFFAOYSA-N	401.326	2.293	30	40	HEEB	
Cc1cc(-c2nnn(CC(=O)N3CCN([C@@H](C#N)c4ccccc4)CC3)n2)ccc1F	78714446	YXYATRBAFHAPPJ-FQEVSTJZSA-N	419.464	2.197	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309687	YFEZECGXTFWDPY-DWOZCOGWSA-N	420.556	2.351	30	40	HEEB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccc(CC#N)cc1	216862173	BTQBEOJZKYPPAJ-UHFFFAOYSA-N	412.515	2.250	30	40	HEEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S1	409092757	WILTXEWPHCVNFP-UVTDQMKNSA-N	419.455	2.498	30	40	HEEB	
C=CCN1C(=O)[C@H](CC(=O)O)S/C1=N/c1c(C)n(C)n(-c2ccccc2)c1=O	2233137	LCNIBYBYPDBZTE-YISVQYQQSA-N	400.460	2.077	30	40	HEEB	
C=CCN1C[C@@H](C(=O)N2CCC(c3nc4ccccc4cc3C(N)=O)CC2)CC1=O	12219369	YATJHODSKDPIJQ-KRWDZBQOSA-N	406.486	2.074	30	40	HEEB	
C=CCN1/C(=N/C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	15890520	LDKZUVYESXOJFQ-IAOFPLEJSA-N	400.909	2.002	30	40	HEEB	
C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)N1CCNC1=O	32774382	DOJFRQQSUZGMGY-GFCCVEGCSA-N	405.455	2.215	30	40	HEEB	
C#CCN(C(=O)Nc1cc(-c2nc(CC)no2)ccc1C)[C@H]1CCS(=O)(=O)C1	97032912	BLNYDVMHBCZFCX-HNNXBMFYSA-N	402.476	2.262	30	40	HEEB	
C=CCN(c1ccc(C(=O)NCCOc2ccc(OC)cc2)cc1)S(C)(=O)=O	223924279	XQTNKEUJPSQNOX-UHFFFAOYSA-N	404.488	2.456	30	40	HEEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(I)o1	408919317	WICDRSNPKSDZHG-FRVSTRGASA-N	408.195	2.271	30	40	HEEB	
C=CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccccc1C	4876045	MWUZQESTKIEYNN-JOCHJYFZSA-N	421.501	2.258	30	40	HEEB	
CC(C)(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	5345034	SAGMKNGGBFZGNO-ZGLRAZNNSA-N	410.517	2.453	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCc2coc(-c3cccs3)n2)cc1	5427254	BCBUMJBCKFNGJY-UHFFFAOYSA-N	403.441	2.296	30	40	HEEB	
CCN1C(=O)/C(=C\N(C)C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972885	WSWDKZDPKLCTLA-KDKDSYKCSA-N	418.338	2.492	30	40	HEEB	
CCOC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)c1	408535723	OOOZQJONJHYZLK-QGZVFWFLSA-N	409.398	2.473	30	40	HEEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/NC(=S)Nc3ccccc3)C(=O)NC2=S)cc1	408761869	IBDKOTYWYQGKBQ-BBJIBYMTSA-N	411.512	2.331	30	40	HEEB	
COC(=O)c1ccc(/C=N/OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1	2647031	BJRYUAHDIXTBQC-YDZHTSKRSA-N	400.431	2.200	30	40	HEEB	
C=CCn1c(=O)c(C(C)=O)cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c1=O	3116916	ZTAVCRDOPPVMSJ-UHFFFAOYSA-N	402.760	2.365	30	40	HEEB	
O=C1Nc2ccc(Br)cc2/C1=N/N1C(=O)C(O)=C[C@]1(O)c1ccccc1	20528628	FVPAMGDRLYQDBD-SFHVURJKSA-N	414.215	2.235	30	40	HEEB	
CC[C@H](C)NC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCC3)CC1	20625192	VNTKFKHDLYXJDZ-HNNXBMFYSA-N	421.501	2.265	30	40	HEEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1	58168202	QCHZQWMTXXQTLL-IBGZPJMESA-N	412.467	2.182	30	40	HEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1	10968743	DXVMHHJYEDHEEK-CYBMUJFWSA-N	401.488	2.077	30	40	HEEB	
CN1C[C@]2([N+](=O)[O-])C(=O)c3ccccc3[C@@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1	100134135	NPEOFMRZVKJMMC-HLAWJBBLSA-N	409.398	2.205	30	40	HEEB	
N#Cc1ccc(CN2CCN(c3ncnc4c3ncn4C[C@H]3CCCO3)CC2)cc1	1888918160	LKXNZSOEPBGWTB-LJQANCHMSA-N	403.490	2.199	30	40	HEEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1ccccc1C#N	3536350	SASCULWKBCMREV-UHFFFAOYSA-N	400.456	2.245	30	40	HEEB	
N#Cc1c(SCC(=O)NCc2cccc(Cl)c2)sc2c(=O)[nH]c(=O)[nH]c12	4993697	QDLZXDBKFCDZIC-UHFFFAOYSA-N	406.876	2.211	30	40	HEEB	
N#Cc1c2n(c(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)c1=O)CCCCC2	9366035	IOYLAOCMOPOKPW-UHFFFAOYSA-N	420.513	2.089	30	40	HEEB	
Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)s1	9884027	GTRMSIAJXZLKPG-UHFFFAOYSA-N	411.534	2.048	30	40	HEEB	
CS(=O)(=O)OC[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1COS(C)(=O)=O	1721881	LKFYVQJGQLOGDN-UVHRUJRTSA-N	422.524	2.462	30	40	HEEB	
COc1ccc(CCn2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1OC	2360664	DHMAKPIGAWZVBY-UHFFFAOYSA-N	402.410	2.141	30	40	HEEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc1	4813253	NUNJRGDYETWMRC-YDZHTSKRSA-N	402.458	2.236	30	40	HEEB	
COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	5341734	NCRUEMQVGGFUTO-JVNIUBFMSA-N	412.533	2.351	30	40	HEEB	
CCOC(=O)C1=CNc2c(C#N)cnn2[C@@]1(C(=O)OCC)c1cn(C)c2ccccc12	5486898	GNBGUUYLWYNIKQ-JOCHJYFZSA-N	419.441	2.426	30	40	HEEB	
Cc1cccc(C)c1NC(=O)CN1CCN(C[C@@H](O)COc2ccc(C#N)cc2)CC1	32721119	DYOKXRNJZYSQJL-OAQYLSRUSA-N	422.529	2.171	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)[C@H]1CCCO1	105349853	JZKSOGPAQKMPAQ-IFMMWNIESA-N	400.909	2.120	30	40	HEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)c1C	4040161	CGOWAJMRKZSERN-QGZVFWFLSA-N	415.446	2.151	30	40	HEEB	
C=CCn1c(SCC(=O)NC(=O)NCCC)nnc1[C@@H]1COc2ccccc2O1	4936648	WZPSDMZKQZLMPM-HNNXBMFYSA-N	417.491	2.305	30	40	HEEB	
COC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2Cl)N=C(S)NC(=O)[C@@H]1C#N	6385084	KRZVWEJSKCGCNI-BJOHPYRUSA-N	400.243	2.033	30	40	HEEB	
N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1nc[nH]n1	7111857	VHMZWHBHACEMTK-UHFFFAOYSA-N	403.427	2.106	30	40	HEEB	
Cc1cc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	18039238	OWXPDTKMKDXLTJ-UHFFFAOYSA-N	422.510	2.355	30	40	HEEB	
CC1=C[C@@H]2[C@@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)C(C)C)C[C@H](C)[C@@]23O)C1=O	103875881	QSTFRCUXCBXJAW-GZQFNNMPSA-N	418.530	2.166	30	40	HEEB	
C[C@H](O)C(=O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@@H]12	253389193	AEKOKNWQDFKVGO-XFAMCGQPSA-N	418.486	2.021	30	40	HEEB	biogenic,in-vitro
Cc1ccc(Cn2c(N/N=C/c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	4134842	GNVISQAGBNPTBH-YDZHTSKRSA-N	402.458	2.236	30	40	HEEB	
C=CCc1cc(C(=O)NCc2ccc(CS(=O)(=O)NC)cc2)cc(OC)c1OC	12847263	LTHGOVWOGBLYMC-UHFFFAOYSA-N	418.515	2.412	30	40	HEEB	
Cc1oc(-c2nc(C#N)c(NCCN(C)C)o2)cc1S(=O)(=O)N1CCCCC1	40286941	JBAKIJVFQVSVCV-UHFFFAOYSA-N	407.496	2.263	30	40	HEEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C(=O)OCC)cc2)c1=O	51316027	JPXNFEVJPFUCMP-UHFFFAOYSA-N	407.426	2.165	30	40	HEEB	
CCOCc1ccc(CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1	23149298	BSMJXNKVRFSORQ-UHFFFAOYSA-N	401.488	2.345	30	40	HEEB	
N#CCCN(CCN1CCOCC1)C(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1	58202212	MEUJWDMSODFXMS-LJQANCHMSA-N	413.522	2.005	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	101299095	XKTCJJSMGWKKRS-UZXCTNKVSA-N	416.908	2.196	30	40	HEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccco2)/C1=C(\O)c1ccc(F)cc1	102531325	QTMNNPVARYYRKD-SELCWUDQSA-N	400.406	2.173	30	40	HEEB	
C=CCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)c(Cl)c2)n(C)c1=O	4945135	VXNPLZHWXGBILN-UHFFFAOYSA-N	401.854	2.287	30	40	HEEB	
Cc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	5341654	MYPFZSQTKVTAKZ-PSEQUABUSA-N	410.517	2.160	30	40	HEEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1	11450345	LBFGXRGHKFXZBJ-AWEZNQCLSA-N	419.528	2.357	30	40	HEEB	
CCCCN1C[C@]2([N+](=O)[O-])C(=O)C=C[C@]([N+](=O)[O-])(C1)[C@@H]2CC(=O)c1ccccc1	249859326	NANYFGLPVQNYSC-YSIASYRMSA-N	401.419	2.161	30	40	HEEB	
CC(=O)Oc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1	3646483	LOMSXJJMAVNVBW-MRXNPFEDSA-N	415.405	2.164	30	40	HEEB	
CC(C)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1	11904238	CWKZOTDGISPGNM-UHFFFAOYSA-N	418.453	2.453	30	40	HEEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1	13721660	YTPPOJQMBRBIEL-FQEVSTJZSA-N	424.501	2.327	30	40	HEEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	15894429	DDRKGOKEXBUSIS-HTSCIXTASA-N	416.524	2.363	30	40	HEEB	
O=C(C[C@H]1OC(=O)c2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35388112	RSSBOGFFCZLMFS-QGZVFWFLSA-N	413.455	2.398	30	40	HEEB	
CCOCCCn1c(=C(C#N)C#N)s/c(=C\c2ccc(C(F)(F)F)cc2)c1=O	96793362	YFLPIXGISKAYAM-YBEGLDIGSA-N	407.417	2.382	30	40	HEEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	101310230	VKNBCNVQIYOKIY-XWEBQWQXSA-N	418.924	2.369	30	40	HEEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O	409079128	KAANRXMQSNAHQG-LCYFTJDESA-N	405.428	2.108	30	40	HEEB	
C=CCOc1ccc(Br)cc1/C=C1\NC(=S)N(CC(=O)OC)C1=O	409208002	ADPDKAATZHZCJX-WQLSENKSSA-N	411.277	2.245	30	40	HEEB	
CC(C)(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	5345032	SAGMKNGGBFZGNO-NIKAPWSESA-N	410.517	2.453	30	40	HEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccccn3)n2)c1	10870090	DTCZRZLSYBRIRD-UHFFFAOYSA-N	413.480	2.474	30	40	HEEB	
C#CCn1/c(=N/C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc([N+](=O)[O-])ccc21	101041924	TWAWABLLHRQHHT-HNENSFHCSA-N	415.452	2.389	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1cccs1	8738460	UILNHCLMQBDMRD-HVESIFNPSA-N	402.472	2.485	30	40	HEEB	
C#CCNC(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CCC	22761163	LTAWCWVNMDFOSH-UHFFFAOYSA-N	404.536	2.159	30	40	HEEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)NCC1(N2CCOCC2)CCCCC1	24049805	MYXZKOKAPQKWNO-UHFFFAOYSA-N	401.555	2.498	30	40	HEEB	
Cc1ccc(C(=O)NCc2ccccc2)cc1/N=C1\N[C@H]2CS(=O)(=O)C[C@@H]2S1	71328603	IJEDORAAVBSPRF-ROUUACIJSA-N	415.540	2.415	30	40	HEEB	
CCN(C/C(O)=N/c1ccc(C#N)c(Cl)c1)C/C(O)=N/[C@@H]1CCS(=O)(=O)C1	82055778	UDBQRKSXRXNOIF-CQSZACIVSA-N	412.899	2.265	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	123429864	TWTQAUNDMFWPEE-SHCCEULQSA-N	406.519	2.385	30	40	HEEB	
Cn1c(NCc2cn(-c3ccccc3)nc2-c2ccccc2)c(C#N)c(=O)n(C)c1=O	12922029	LPWWIHGMTIGVJT-UHFFFAOYSA-N	412.453	2.420	30	40	HEEB	
CCOC(=O)c1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C/c2cccc(F)c2)cc1	408976242	PYYMQVIVVZWVMD-SSDVNMTOSA-N	421.392	2.362	30	40	HEEB	
C=C(C)C(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1C(=O)[C@@H](OC(=O)C(=C)C)[C@]2(C)[C@]12CO2	5648827	SZEKGWWGLUIOFE-CJRZMUQXSA-N	416.470	2.446	30	40	HEEB	
O=C(/N=C1\NCCS1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	12693944	HFODQBCKRHCWOO-UHFFFAOYSA-N	421.466	2.325	30	40	HEEB	
C=CCNC(SCC(=O)c1cccc(Cl)c1)=C1C(=O)N(C)C(=O)N(C)C1=O	35193666	CNDOOELFPACFJS-UHFFFAOYSA-N	407.879	2.294	30	40	HEEB	
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)C(=O)NC1=S	408902117	KIJUCSCSFMYEQT-FMIVXFBMSA-N	406.261	2.164	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	409113631	ICGBEVUIBPYMOD-UHFFFAOYSA-N	417.487	2.016	30	40	HEEB	
CCN1CCN(CC#CCOC2CCN(c3cc(C(F)(F)F)ncn3)CC2)CC1	1889095501	PLPLMHWPXINYHS-UHFFFAOYSA-N	411.472	2.122	30	40	HEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccn1	100426114	BNPIMZAIXPNSRD-YDJIHCHBSA-N	423.469	2.226	30	40	HEEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)OC(C)C	409361166	QNNHVGKAOVDPLS-UHFFFAOYSA-N	411.414	2.323	30	40	HEEB	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(I)o1	1529453783	WICDRSNPKSDZHG-CDQRFFPISA-N	408.195	2.271	30	40	HEEB	
CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCc4ccccc43)CC2)CC1	1889138769	KSVXMQQIEPACAT-DEOSSOPVSA-N	409.574	2.365	30	40	HEEB	
CSCC[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1sccc1C#N	3437377	GUMZBQAQADQNLX-LBPRGKRZSA-N	407.473	2.246	30	40	HEEB	
C=CCN1C[C@@H](C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)CC1=O	19127462	IXJJHBCLVFXSNA-LTIDMASMSA-N	421.492	2.455	30	40	HEEB	
CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(CC#N)nc12	45943623	WRZZKTBMORYGMP-UHFFFAOYSA-N	422.489	2.053	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1	245319153	ZRVBFWJEVOCQBI-LORMMKHESA-N	410.561	2.381	30	40	HEEB	
C#CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O	4517147	BHZAAOJLJDVPMJ-XMMPIXPASA-N	420.465	2.169	30	40	HEEB	
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(O)c1)c1cccs1	9409649	KZCNZQHBMCBWKP-BLLLJJGKSA-N	419.480	2.219	30	40	HEEB	
O=C(NCc1ccc(F)cc1)c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1	9860293	HRNYOAXVRLRFKT-SJORKVTESA-N	419.503	2.245	30	40	HEEB	
N#Cc1cc(F)ccc1NC(=O)C[C@@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O	71285596	LZRJVUKOQBBLNV-VYPBGABDSA-N	412.812	2.157	30	40	HEEB	
C#CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408565186	ISGWHXLTHBTSKN-ZAOYMGCJSA-N	407.426	2.229	30	40	HEEB	
C=CCOc1c(Br)cc(Br)cc1/C=N/n1nnnc1N	5283136	AZUVDZJENKITMO-GIDUJCDVSA-N	402.050	2.227	30	40	HEEB	
C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O	9125636	PJIGBANBRGAJIK-KRWDZBQOSA-N	419.279	2.169	30	40	HEEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)cc1	10103142	MFARFSXWCYGPPU-FSJBWODESA-N	418.457	2.235	30	40	HEEB	
C=CCNC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C	22636477	DUECSHSJYIUGLW-ABAIWWIYSA-N	411.842	2.237	30	40	HEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507738	WQIUNWBNWWKYDV-PAXQJZSFSA-N	410.517	2.203	30	40	HEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1	40024520	IJJAUOUGAAJGEG-LJQANCHMSA-N	408.483	2.452	30	40	HEEB	
CCOC(=O)C(CO)(CC#CCN1CCCC[C@H]1c1cccnc1)C(=O)OCC	55243890	YRLZARYOUVERIR-IBGZPJMESA-N	402.491	2.107	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1	102751140	JLUQITNRAFXBNM-WOOAAIBNSA-N	403.442	2.449	30	40	HEEB	
C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C	8725404	AQRQBKAFRVBDGH-UHFFFAOYSA-N	412.881	2.370	30	40	HEEB	
N#CCc1ccc(OC[C@H](O)CNC[C@H](c2cccs2)N2CCOCC2)cc1	39978413	NSWSBKVMIPOWAL-UYAOXDASSA-N	401.532	2.217	30	40	HEEB	
COCc1nn2c(ncc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccccc1	40396462	PHJAEHPFZPLKAY-MRXNPFEDSA-N	410.455	2.413	30	40	HEEB	
O=C(NC[C@@H]1Cc2ccccc2O1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	58341917	WXUHYQBLEBZPOL-INIZCTEOSA-N	414.487	2.282	30	40	HEEB	
CCN(C/C(O)=N/c1cc(Cl)ccc1OC)C/C(O)=N/[C@H]1CCS(=O)(=O)C1	82055748	OIYWTJJKOONBGR-ZDUSSCGKSA-N	417.915	2.402	30	40	HEEB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCS)c2ccc(C)cc2)cc1OC	22278965	RHFUBFGEGQASGL-UHFFFAOYSA-N	424.544	2.254	30	40	HEEB	
Cn1c(=O)/c(=C\c2ccccc2OC(F)(F)F)s/c1=C(\C#N)C(=O)C(C)(C)C	96926345	YWTVLYDJQJBHHD-IXWHYPBZSA-N	410.417	2.464	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118917815	IXQXTLBVUAXXNT-IIMSCKNOSA-N	422.493	2.300	30	40	HEEB	
NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccccc1)N2Cc1ccc(F)cc1	8295630	BMTOQNROZIYFKS-ZJQYEIQWSA-N	415.490	2.026	30	40	HEEB	biogenic,in-vitro
CC(C)(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2	8974918	JRDZHZLBVCSWHI-JQQZHOSQSA-N	424.544	2.495	30	40	HEEB	
C=CCOc1ccc(/C=c2\s/c(=C\C(=O)Nc3ccccc3OC)[nH]c2=O)cc1	105627160	NWVHLRBIYLWASU-XKIZZEDSSA-N	408.479	2.258	30	40	HEEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(O)c(I)c1	409401692	BTRRFVRZJZVWRA-TXFQPVFDSA-N	408.195	2.138	30	40	HEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1O[C@H](C)C(=O)O	409402171	DBLWXKVPVQPMQT-HTJBVVOSSA-N	418.833	2.342	30	40	HEEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(SC)cc1)C1=C(CCCC1=O)N2	6580036	XWYLQNAQGRRTBG-INIZCTEOSA-N	413.499	2.469	30	40	HEEB	
COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3)cc2)c1	36408826	NETVIQLPIIGHCO-UHFFFAOYSA-N	403.460	2.427	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1	6654424	IRFKHPNUYXTPHU-UHFFFAOYSA-N	403.891	2.287	30	40	HEEB	
CCCCOc1cccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9421857	VTAGUGHECZCXPU-CSIMIJJJSA-N	412.533	2.113	30	40	HEEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101307369	ILONDJTYOVKLNW-MHLBVLOLSA-N	400.909	2.360	30	40	HEEB	
C=CCN1C(=O)/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)C(=O)NC1=S	409094031	CLDGVTFUPSSTDL-UVTDQMKNSA-N	401.488	2.117	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	1712605	MOVRKLZUVNCBIP-AZAFNYDCSA-N	400.471	2.337	30	40	HEEB	biogenic
C=CCOC(=O)[C@H]1[C@@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC=C)C(=O)C[C@]1(C)O	4168527	XMTUKCOKLQMUHG-GJPOJAMWSA-N	415.486	2.251	30	40	HEEB	
N#CCCCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	21838501	JCJVQDUERSKHCZ-UHFFFAOYSA-N	408.476	2.096	30	40	HEEB	
N#Cc1cc(NC(=O)c2ccc(N3CCOCC3)nc2)ccc1N1CCC(O)CC1	72304342	NLCYFNGJJGZBNJ-UHFFFAOYSA-N	407.474	2.003	30	40	HEEB	
CCN1CCN(c2ccc(F)cc2[C@@H](C)NCc2cc(O)n3ncc(C#N)c3n2)CC1	1192901963	PZOZDHOMFSSZNS-OAHLLOKOSA-N	423.496	2.438	30	40	HEEB	
CC(C)(C)NC(=O)CCN(/N=C/c1ccco1)C1=NS(=O)(=O)c2ccccc21	5837592	LFNJVTHHFWIKIT-DEDYPNTBSA-N	402.476	2.369	30	40	HEEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nccn3-c3ccccc3)CC2)o1	32816689	WPMWZPKDACXYLM-UHFFFAOYSA-N	408.487	2.481	30	40	HEEB	
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1	2720184	VSLXTCPCDWWOCN-UHFFFAOYSA-N	414.447	2.017	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)[C@@H]1CCCO1	5241943	JMYXXHYELQOIDT-TYUDHVIVSA-N	414.936	2.116	30	40	HEEB	
C=CCNc1nnc(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)s1	8772534	RAKMLTVKEWWBDK-UHFFFAOYSA-N	409.562	2.274	30	40	HEEB	
COc1ccc(C(=O)[C@@H]2[C@]3(C#N)C(N)=NC(ON=C(C)C)(ON=C(C)C)[C@]23C#N)cc1	35323492	VIVHBVHMYYNJPX-MISYRCLQSA-N	422.445	2.377	30	40	HEEB	
Cc1nn(C)cc1S(=O)(=O)N1c2c(C#N)cnn2[C@H](C(F)(F)F)C[C@@H]1C1CC1	36615275	ABXIADJJHCRYQE-OCCSQVGLSA-N	414.413	2.278	30	40	HEEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1	6924753	GZMZTAMAFHFSLH-CPNJWEJPSA-N	420.447	2.070	30	40	HEEB	
O=C(COCC(F)(F)F)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	40129553	AWOJBTRGMHRLNR-UHFFFAOYSA-N	407.414	2.455	30	40	HEEB	
COc1ccc2c(c1O)[C@@]13CCN(C)[C@H](C2)[C@@]12C=CC(=O)[C@@H]3c1c(O)ccc(O)c12	103843453	GBGWHBWKYRGXRK-BROLKAIQSA-N	405.450	2.484	30	40	HEEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	5307795	VKNBCNVQIYOKIY-JMIRDCHTSA-N	418.924	2.369	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	5489345	VNYJXKZCQPWSMU-YHCMSDNUSA-N	416.908	2.196	30	40	HEEB	
N#Cc1cnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nc1N	7462021	HRFSQQMQIRFHJA-UHFFFAOYSA-N	404.883	2.151	30	40	HEEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C(=O)O)cc1)C1=C(N2)c2ccccc2C1=O	3646503	SFHLEZUAKSOPOO-HNNXBMFYSA-N	415.405	2.420	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1	9375299	DNDACKKEGLGIOZ-INIZCTEOSA-N	413.342	2.074	30	40	HEEB	
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)N(C)C)ccc21	13008591	BKHFITLNDAZQBU-NRFANRHFSA-N	405.502	2.298	30	40	HEEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)cc1	22789254	YYMURVOJYFNHPY-UHFFFAOYSA-N	406.486	2.476	30	40	HEEB	
C=CCOc1ccc(CN(C)CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)cc1	29698002	XSYBQAAQVREEQH-UHFFFAOYSA-N	409.490	2.200	30	40	HEEB	
CN1C[C@]2([N+](=O)[O-])C(=O)c3ccccc3[C@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1	36033913	NPEOFMRZVKJMMC-HMXCVIKNSA-N	409.398	2.205	30	40	HEEB	
COC(=O)c1ccc(S(=O)(=O)Nc2ncn(-c3ccc(C#N)cc3)n2)cc1Cl	89406808	QHLKKMUWKDVNRV-UHFFFAOYSA-N	417.834	2.380	30	40	HEEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	101315700	CPHOCKDEGAQCIH-BCJDZXADSA-N	419.406	2.100	30	40	HEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)o1	102891523	NIPSMKJHVPTSQT-WOOAAIBNSA-N	411.458	2.127	30	40	HEEB	
CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N(CCOC)CCOC	5447262	XWKMWQHQNQZDHL-XDJHFCHBSA-N	402.289	2.332	30	40	HEEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1	7987933	VUMJPCMSFKNGTD-UHFFFAOYSA-N	405.370	2.384	30	40	HEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c1	19973927	GNJIPCMTJTTYDE-LJQANCHMSA-N	412.442	2.199	30	40	HEEB	
C#Cc1cccc(N[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	30010279	FEGKQUJAHVCGQB-MRXNPFEDSA-N	413.499	2.128	30	40	HEEB	
C=C(C)C(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1C(=O)[C@@H](OC(=O)C(=C)C)[C@]2(C)[C@]12CO2	5648828	SZEKGWWGLUIOFE-HRFWAIDBSA-N	416.470	2.446	30	40	HEEB	
CCCCNS(=O)(=O)c1ccc(/C(C)=N/NC(=S)NC[C@H]2CCCO2)cc1	33045735	ILHVFEZOQINAQZ-ZFMLPXDISA-N	412.581	2.132	30	40	HEEB	
C[C@@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	95681958	AKQWPEOOTKFCGI-CXAGYDPISA-N	406.435	2.092	30	40	HEEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	96031706	NBMKJKDGKREAPL-CXSFZGCWSA-N	408.922	2.165	30	40	HEEB	in-vitro
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)o1	102887486	NLIBFRQGGOJYKB-KQTUZLTBSA-N	423.469	2.092	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118912958	PLBHSZGDDKCEHR-LTGUEPTQSA-N	416.514	2.374	30	40	HEEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1	4039295	MAMOXQWWQNHBGJ-IBGZPJMESA-N	405.458	2.178	30	40	HEEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C[C@@H]1Oc2ccccc2NC1=O	24091678	MEEDHFFGSYZJPI-AWEZNQCLSA-N	415.427	2.212	30	40	HEEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)NCCc2ccc(F)cc2)CC1	26948952	HCEABHYZPKGQPO-UHFFFAOYSA-N	423.448	2.426	30	40	HEEB	
N#Cc1cc2c(nc1N1C[C@H]3CN(c4nccc(C(F)(F)F)n4)C[C@H]3C1)CCOC2	1888854005	RRTHUQDAWKPXFF-GASCZTMLSA-N	416.407	2.407	30	40	HEEB	
Cc1cc(C)c(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	13115542	DMTKUPITYDFFGU-ZVTPFLCHSA-N	424.544	2.468	30	40	HEEB	
Cc1ccc(S(=O)(=O)N/N=C\C=C/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1	17020017	XWPJPUFRXJFWJT-HNHXNFRQSA-N	420.516	2.088	30	40	HEEB	
C=CCN1C(=O)C(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)S1(=O)=O	96190993	YVIPMMIZVIXTCR-UHFFFAOYSA-N	421.471	2.456	30	40	HEEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(F)cc3)n2Cc2ccccc2)n(C)c1=O	96306642	AMPVGWYRSJIHLZ-FSJBWODESA-N	406.421	2.067	30	40	HEEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)nc(N)c32)cc1	20635570	YKZSLSUUCGWEKL-KRWDZBQOSA-N	407.474	2.469	30	40	HEEB	
COc1ccc(CCNC(=O)C[C@H]2S/C(=N\c3ccccn3)NC2=O)cc1OC	12798273	BWQHQOUUBVZIQG-MRXNPFEDSA-N	414.487	2.067	30	40	HEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCNc1ccccc1[N+](=O)[O-]	25067020	OWVKTVSYGRTJKO-UHFFFAOYSA-N	407.434	2.287	30	40	HEEB	
CS[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716428	PLMYWWATJWLMHU-DJJJIMSYSA-N	420.443	2.259	30	40	HEEB	
CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(N)=O	814178	KKSFYMVCDNWCST-OAQYLSRUSA-N	409.442	2.304	30	40	HEEB	
CS(=O)(=O)OC[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1COS(C)(=O)=O	1721882	LKFYVQJGQLOGDN-VCAKUFKGSA-N	422.524	2.462	30	40	HEEB	
CCCCc1nc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(C#N)c2c1CCC2	13655022	BEOZZKGRYBOUSJ-UHFFFAOYSA-N	409.534	2.056	30	40	HEEB	
CC(=O)/C(=C\N(C)C)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	29763432	ZCBRDUVKQIKMGX-JLHYYAGUSA-N	404.820	2.437	30	40	HEEB	
CCc1nn2c(nnc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccc(F)cc1	40391731	FHWXCYRKJFLHFO-AWEZNQCLSA-N	413.434	2.363	30	40	HEEB	
C=CCN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc2c(c1)OCCO2	3299154	WLRMPAYVYDZFAG-UHFFFAOYSA-N	414.483	2.224	30	40	HEEB	
COc1ccccc1NC(=O)c1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1	6918234	FJRXYNGILRIARE-WBVHZDCISA-N	417.512	2.437	30	40	HEEB	
N#Cc1cn(C2CC2)c(=O)n(C[C@@H](O)COc2ccc(Oc3ccccc3)cc2)c1=O	12985668	NZSOIYFVSCEYMM-GOSISDBHSA-N	419.437	2.449	30	40	HEEB	
C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1	35392505	XQGRXIUDPNEPCV-QFIPXVFZSA-N	406.530	2.270	30	40	HEEB	
CCOc1ccc(NC(=O)C[n+]2cccc(C)c2)cc1S(=O)(=O)N1CCCCC1	40049841	OBDMXZMDJOXHCO-UHFFFAOYSA-O	418.539	2.495	30	40	HEEB	
CC(=O)[C@@](C#N)(CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1c(Cl)cccc1Cl	40155619	KQYKTESSYCWANR-BZNIZROVSA-N	403.287	2.037	30	40	HEEB	
Cc1c(NC(=S)N/N=C2/C(=O)N(C)c3ccccc32)c(=O)n(-c2ccccc2)n1C	101000196	KVPZXIZPWZPTPD-PTGBLXJZSA-N	420.498	2.152	30	40	HEEB	
C=CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(NC(C)=O)cc1	6231395	UJGUKLZNNJISIL-UHFFFAOYSA-N	407.517	2.200	30	40	HEEB	
COCCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1	8685299	HHJXVDBRNWOGGI-LPYMAVHISA-N	401.488	2.497	30	40	HEEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ncccn2)CC1	82051435	BUWIFPKVTZBSPO-SWHURZOJSA-N	412.534	2.126	30	40	HEEB	biogenic
COC(=O)CCn1c(SCC(=O)NC2(C#N)CCCC2)nc2ccccc2c1=O	5349625	HUYBQONICPWQNQ-UHFFFAOYSA-N	414.487	2.004	30	40	HEEB	
C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1	56337289	CJTRKAZLMHLWGR-UHFFFAOYSA-N	415.515	2.440	30	40	HEEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408729554	GSMPEWIXSIPIQU-VOMPUTFMSA-N	407.495	2.483	30	40	HEEB	
COC(=O)c1cc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc([N+](=O)[O-])c1	13063003	QOEVQDSQKMIWKQ-CYBMUJFWSA-N	403.372	2.180	30	40	HEEB	
COc1ccccc1C(=O)NCCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	17842924	UTYXYWQFOPJXFF-UHFFFAOYSA-N	406.486	2.031	30	40	HEEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1cc(Br)c(O)cc1O	100230217	ZEKGQEHRWPBNLZ-YQMYOUTRSA-N	403.232	2.247	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)c(OC)c1	102744206	RUURTNPZEKEOTH-SELCWUDQSA-N	400.431	2.280	30	40	HEEB	
C=CCN1/C(=N/C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	5204916	LDKZUVYESXOJFQ-BCHHYXHLSA-N	400.909	2.002	30	40	HEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)c1ccc2c(c1)OCCCO2	7210133	OIJRGDPLNSHFAE-UHFFFAOYSA-N	410.426	2.383	30	40	HEEB	
COc1cccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1OC	12852912	ORLPEQPYIDHOAU-UHFFFAOYSA-N	403.460	2.427	30	40	HEEB	
C#CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408565185	ISGWHXLTHBTSKN-LVWPNOBMSA-N	407.426	2.229	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c(OC)c1	13693233	FYRZGNXXNQNIPX-IBGZPJMESA-N	411.458	2.239	30	40	HEEB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C#N)CC2)cc1C	3557571	ZWHTUPUCNGPXFX-UHFFFAOYSA-N	413.499	2.087	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)[C@@H]1CCCO1	15894436	XIKWUKBTBCTIIE-ALTPTNCPSA-N	400.909	2.120	30	40	HEEB	
CN(C)c1nccc(CNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)n1	95463231	IYAMQKFNZRBQBW-UHFFFAOYSA-N	421.461	2.195	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(OC)cc1	245309455	DBYOIXJDEDKIPS-WEMPKCCASA-N	402.443	2.193	30	40	HEEB	
C=CCNS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2)cc1	8562384	VYYBPDGADGPLIG-ZDUSSCGKSA-N	405.432	2.465	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)c1ccccc1	9410299	GTOKUFFJVVAUCD-CLOLTHTBSA-N	416.480	2.331	30	40	HEEB	
COc1ccccc1/C=C1\Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O	22468251	JYBQLCMGBUPOSU-STZFKDTASA-N	410.470	2.127	30	40	HEEB	biogenic
N#Cc1ccccc1S(=O)(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1	96099489	WUZROILSBAVFAP-UHFFFAOYSA-N	408.476	2.324	30	40	HEEB	
CN(C)S(=O)(=O)c1ccc(N/C=C/c2nccc3c2cnc2c(C#N)cnn23)cc1	100913939	ZDODALWSDWAWDY-VQHVLOKHSA-N	419.470	2.482	30	40	HEEB	
CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(N)=O	814177	KKSFYMVCDNWCST-NRFANRHFSA-N	409.442	2.304	30	40	HEEB	
CCOc1ccc(-n2c(=C(C#N)C#N)s/c(=C\c3ccc(OC)cc3)c2=O)cc1	2646708	ZLWPODVENGRKHI-NDENLUEZSA-N	403.463	2.333	30	40	HEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCc2coc(-c3cccs3)n2)cc1	12778635	VQTOFNPPUMGNRM-UHFFFAOYSA-N	401.469	2.245	30	40	HEEB	
O=C(O)C[C@H]1S/C(=N\c2ccccc2)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1=O	16451108	QWFYSQVOTSYLRT-ORIGZDJFSA-N	414.399	2.346	30	40	HEEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)o1	17208512	MMDWHOVPEDWVAA-HSZRJFAPSA-N	423.469	2.249	30	40	HEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	101314493	OGIDRBSEXLGHBH-AAGTZJIKSA-N	409.316	2.241	30	40	HEEB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(C#N)cc1	11919233	QSLRIBBAVWYBSG-HNNXBMFYSA-N	406.442	2.159	30	40	HEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccccc3C)no2)c1	16558700	VHNVWMAIJRIKOA-UHFFFAOYSA-N	411.439	2.314	30	40	HEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCN1CCc2ccccc2C1	25115368	IKOUQJBVSATTTH-UHFFFAOYSA-N	402.502	2.325	30	40	HEEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@H]21	101307366	ILONDJTYOVKLNW-IYVCPAFWSA-N	400.909	2.360	30	40	HEEB	
CC(C)n1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C	12559268	WDYBNTDXFUFGOY-DJKKODMXSA-N	419.283	2.223	30	40	HEEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)NCc1ccccc1OC	12789860	OSXNQGBFXHFPEX-HSZRJFAPSA-N	405.454	2.477	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1	102741812	KYYHIZXAKMDWGC-LFVOPCPISA-N	403.442	2.449	30	40	HEEB	
CCOc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)ccc1O[C@H](C)C(=O)N(C)C	103337948	CMVQBVJMURSBJL-IVYBTYKASA-N	415.442	2.169	30	40	HEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@]12C(=O)N(C)c1ccccc12	2705417	RBLZXDXZLHSSLZ-QHCPKHFHSA-N	406.438	2.350	30	40	HEEB	
CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)ccc1Cl	12760030	GJRNDUISAYOONS-LLVKDONJSA-N	421.862	2.304	30	40	HEEB	
N#CCc1ccc(OC[C@@H](O)CNC[C@H](c2cccs2)N2CCOCC2)cc1	39978411	NSWSBKVMIPOWAL-AZUAARDMSA-N	401.532	2.217	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1	9458542	DELBSMUBQUNDJC-INIZCTEOSA-N	418.427	2.244	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(O)c(OC)c2)N2NN=NC2=N1	13123601	OFYUBCFOLZCSMD-KRWDZBQOSA-N	407.386	2.309	30	40	HEEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)cc1	13693427	PBIGIMUXXQOUIJ-LJQANCHMSA-N	412.490	2.185	30	40	HEEB	
Cc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	101318118	DUFXVANAMDMKCT-RHDHSSKXSA-N	410.517	2.160	30	40	HEEB	
C=CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1	2403831	PRHJFTASLJKJQG-CPNJWEJPSA-N	421.453	2.354	30	40	HEEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	6659990	GMOSTIOZGWZRLK-FPYSRQLISA-N	409.316	2.241	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)[C@@H]1CCCO1	15894542	DYTHVPBTNIIRJX-ALTPTNCPSA-N	400.909	2.120	30	40	HEEB	
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCCN1CCOCC1	20065052	LSNCCMXBFYLOPV-UHFFFAOYSA-N	404.474	2.203	30	40	HEEB	
C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1cccc(C#N)c1	12759224	BOIFKWPYEXQERN-JTQLQIEISA-N	407.835	2.043	30	40	HEEB	
CC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)c2C#N)C1	16048035	JCTVREZSGBDFSG-UHFFFAOYSA-N	421.475	2.076	30	40	HEEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(O)cc1	57307344	DNYPFFZFTSTVNW-CPNJWEJPSA-N	420.447	2.157	30	40	HEEB	
O=C(Cn1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c2ccccc21)N1CCOCC1	408850676	QPRBRRRQNBAUFF-JJFYIABZSA-N	408.418	2.249	30	40	HEEB	
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1	6606156	RDWIYYGTUCIMTO-OAHLLOKOSA-N	406.485	2.343	30	40	HEEB	
COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@H]3CCCO3)[C@@H]2SC)cc1	62716357	DYXRMTCZGGNHNA-JLTOFOAXSA-N	405.472	2.360	30	40	HEEB	
COc1ccc(CCN2C[C@H](C(=O)N[C@H](C#N)Cc3ccccc3)CC2=O)cc1OC	95393750	PZRXPDYGOVXPKD-UXHICEINSA-N	421.497	2.346	30	40	HEEB	
C=CCn1c(=O)/c(=C\c2ccc(F)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2	102239098	ICBCYSMCNHYRSZ-NXNKHYCMSA-N	421.501	2.104	30	40	HEEB	
N#Cc1ccc(N2C[C@@H]3CCN(c4ccc5nnc(C(F)(F)F)n5n4)[C@@H]3C2)nc1	1889175245	OTKHCWPLCPCMCY-QWHCGFSZSA-N	400.368	2.125	30	40	HEEB	
Cc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	5516068	CVZFOOWZDYDDPU-VHLXVWNNSA-N	416.908	2.115	30	40	HEEB	
CCN(CC)S(=O)(=O)c1ccc(NN=C2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1	12570198	DJNKDSGFWQUFAF-UHFFFAOYSA-N	411.484	2.036	30	40	HEEB	
COc1ccc(-c2cc3nn(CC(=O)Nc4cccc(C#N)c4)c(=O)n3c(C)n2)cc1	67226619	BYUNKACDSVSDCW-UHFFFAOYSA-N	414.425	2.385	30	40	HEEB	
COc1ccc(S(=O)(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	96099644	WXZFRRMCPULBHU-UHFFFAOYSA-N	420.512	2.194	30	40	HEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	102926390	LSJMWFBYZYHLDC-ZMESVYRVSA-N	405.458	2.021	30	40	HEEB	
CN(C)c1ncc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)cn1	585293410	GZIZDMXQDCFAOD-IBGZPJMESA-N	401.478	2.680	30	40	HEEB	
C[C@H](OC(=O)CNC(=O)c1ccc(Br)o1)C(=O)Nc1ccccc1C#N	3352112	GXKVKZZORVCIRB-JTQLQIEISA-N	420.219	2.214	30	40	HEEB	
N#CC1(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)CCCCC1	9157889	JZSNSIVNJLFXQV-UHFFFAOYSA-N	408.549	2.301	30	40	HEEB	
C=CCn1cc(CN2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c(C)n1	12222878	QAMIICVGVUESSK-HXUWFJFHSA-N	401.536	2.320	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccc(O)cc1)c1ccc(Cl)cc1	25179916	GJDATSMEUKLBAX-GOSISDBHSA-N	416.861	2.206	30	40	HEEB	
C#CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408565184	ISGWHXLTHBTSKN-GNSUPJDDSA-N	407.426	2.229	30	40	HEEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)NC[C@@H]1CCCO1)OCO3	35311302	QOFVMTKRFIONJI-HNNXBMFYSA-N	413.503	2.280	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	101299091	XKTCJJSMGWKKRS-ZZJCVSNXSA-N	416.908	2.196	30	40	HEEB	
CCOC(=O)C1=CNc2c(C#N)cnn2[C@]1(C(=O)OCC)c1cn(C)c2ccccc12	1584312	GNBGUUYLWYNIKQ-QFIPXVFZSA-N	419.441	2.426	30	40	HEEB	
N/C(=N\N=C\c1ccc(O)cc1)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	2053016	MCGRXWIRNHOURY-VYXQJKENSA-N	413.415	2.014	30	40	HEEB	
CCOC(=O)c1ccc(/N=C/[C@@H]2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1	4738599	MAFNHYPXAMRZAW-ORWNMUSCSA-N	409.398	2.473	30	40	HEEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCn1c(=O)oc2ccccc21	17600275	QWUOQRMSZDZWQW-UHFFFAOYSA-N	415.427	2.420	30	40	HEEB	
C#CCOc1ccc(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)cc1OC	19550165	FXBNPPMAKDZKLQ-UHFFFAOYSA-N	402.454	2.411	30	40	HEEB	
NS(=O)(=O)c1ccc(N/N=C(/C(=O)c2ccc(F)cc2)C(=O)C(F)(F)F)cc1	27024609	UVEAEWWTOGGBIM-QRVIBDJDSA-N	417.340	2.255	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2	4017125	CJYSJSCPRCQBKR-HNNXBMFYSA-N	410.430	2.193	30	40	HEEB	
COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	20714058	CRJKEWYKAIUBIC-IBGZPJMESA-N	410.474	2.242	30	40	HEEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2cccs2)C(=O)C(=O)N1CCOCCO	102893952	ZJMRFDBEKDDMKW-GROYHEBESA-N	403.456	2.187	30	40	HEEB	
O=S(=O)(O)c1cc(O)c2c(/N=C/c3ccccc3O)c(S(=O)(=O)O)ccc2c1	1590427	HXWILWNIICRGQO-GIJQJNRQSA-N	423.424	2.495	30	40	HEEB	
Cc1nc(N2CCN(CC(=O)N3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	6764258	CQXRBPKVBYZZKR-UHFFFAOYSA-N	411.550	2.248	30	40	HEEB	
Cc1cc(C)nc(/N=C(/NCCSCc2nc[nH]c2C)NC(=S)NC2CC2)n1	16283474	LZRBHHZTTLTIJP-UHFFFAOYSA-N	418.596	2.262	30	40	HEEB	
C=CCN1C(=O)/C(=C/c2cc(Br)cc(OCC)c2O)C(=O)NC1=S	408902027	JXRULFMDSLRWNJ-YRNVUSSQSA-N	411.277	2.366	30	40	HEEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCCOC)c3ccccc23)C1=O	409125016	IPUHMFUOZIFDCI-PDGQHHTCSA-N	411.483	2.464	30	40	HEEB	
O=C(O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409346407	LOXNGGTWMWXZMA-UHFFFAOYSA-N	418.749	2.009	30	40	HEEB	
CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O	10021179	KEUALTTUPLJJKE-ZWKOTPCHSA-N	421.295	2.271	30	40	HEEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634576	JQHJRIKFBQHCOW-NZQCTYEBSA-N	403.323	2.461	30	40	HEEB	
N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1	12684991	VGZPUDOZHSTULM-UHFFFAOYSA-N	419.890	2.124	30	40	HEEB	
N#Cc1ccccc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	17088859	HBJPKQOGMAHHIB-UHFFFAOYSA-N	411.443	2.430	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1OC	20229402	HRHMGHORAZOLOQ-LJQANCHMSA-N	411.458	2.239	30	40	HEEB	
N#Cc1cccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)c1	44954401	FQKFEHUMWQFZKX-UHFFFAOYSA-N	419.528	2.490	30	40	HEEB	
COc1ccc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	5377398	KKOPDIIOAFGKME-ZXFOJKPWSA-N	412.533	2.351	30	40	HEEB	
CCn1cc(/C(O)=N/[C@H](/C(O)=N/CCCO)C(C)C)c(=O)c2cc3c(cc21)OCO3	6759542	NGCXAPVACAPWMO-SFHVURJKSA-N	417.462	2.418	30	40	HEEB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccc(O)cc2)cc1	10232149	VYJZORYYALREOA-GOSISDBHSA-N	421.413	2.102	30	40	HEEB	
COc1ccc(-c2csc(C3=C(N)N(CCCN4CCCC4=O)CC3=O)n2)cc1	13655438	UPETWWZZAKLTCX-UHFFFAOYSA-N	412.515	2.343	30	40	HEEB	
COc1cc(OC)c(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)cc1OC	19933162	UAAZABCYKSRJTI-UHFFFAOYSA-N	409.427	2.451	30	40	HEEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)oc2c1	9304284	SPDGDVABUFHIBW-HNNXBMFYSA-N	419.499	2.292	30	40	HEEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1[C@H]1CCS(=O)(=O)C1	9486795	FXJFGDNJZLEMJS-LBPRGKRZSA-N	409.920	2.163	30	40	HEEB	
COc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1S(=O)(=O)N(C)C	13730779	HCDYSNRWOORBHB-UHFFFAOYSA-N	413.459	2.479	30	40	HEEB	
COC(=O)C(C(=O)CSc1nnnn1Cc1ccccc1)=C1Nc2ccccc2N1	16447293	PEVQVWYDXUYAEW-UHFFFAOYSA-N	422.470	2.305	30	40	HEEB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c2nc(-c3cccnc3)c(C#N)c(=O)n12	1016935	GOMCKFJEEZGFPQ-UHFFFAOYSA-N	400.398	2.299	30	40	HEEB	
C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	9861511	HOVHQSDGYHDHOO-CJNGLKHVSA-N	400.435	2.100	30	40	HEEB	
NC(=O)COc1ccc(/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1	32573573	QGADHUHFQKIWBP-UWVJOHFNSA-N	402.259	2.170	30	40	HEEB	
N#Cc1cc(Br)ccc1S(=O)(=O)Oc1ccc(-n2cnnn2)cc1	95453290	RNEJEMFRQOYAQI-UHFFFAOYSA-N	406.221	2.064	30	40	HEEB	
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc(Br)c(O)cc1O)[C@H]1C=C[C@H]2C12CC2	105182516	UZMGNAUDPZRCIU-VRPLDEPSSA-N	403.232	2.391	30	40	HEEB	
C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)NCCOC)C1=O	409211517	NPBQZGAXJIKURK-GDNBJRDFSA-N	408.863	2.151	30	40	HEEB	
N#Cc1ccnc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)c1	1889146248	OQRJEXAJJVBJBO-UHFFFAOYSA-N	416.529	2.159	30	40	HEEB	
CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(C#N)cc2)n2nc(CCCO)nc2N1	4189391	KTZSBKJPQIDYMY-HXUWFJFHSA-N	415.457	2.397	30	40	HEEB	
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccc(C#N)cc3)CC2)cc1	12927288	ICONVUURQJKTNT-UHFFFAOYSA-N	413.499	2.215	30	40	HEEB	
CN1CCNC(=O)[C@@H]1CC(=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1	19590168	VFLXFZIZACOFCC-NRFANRHFSA-N	404.514	2.226	30	40	HEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)/N=c2\sccn2Cc2ccccc2)c1	31088726	NSBWTQFHVZROFJ-XDOYNYLZSA-N	411.508	2.251	30	40	HEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCC(OCCCN(C)C)CC1	72313222	OMBFMALRFLJHHT-UHFFFAOYSA-N	412.538	2.110	30	40	HEEB	
N#Cc1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)CCC2CCCC2)c(F)c1	95465244	KJMRHHGHCXHVKE-SFHVURJKSA-N	402.470	2.034	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	253665607	PLBHSZGDDKCEHR-VODPLZBLSA-N	416.514	2.374	30	40	HEEB	
CCOC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)c1	408535720	OOOZQJONJHYZLK-KRWDZBQOSA-N	409.398	2.473	30	40	HEEB	
CN(S(=O)(=O)c1cccc(C#N)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	9490889	CBVVOIFCXSVVFA-UHFFFAOYSA-N	415.836	2.129	30	40	HEEB	
CC(C)c1ccccc1N1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101316580	CDYYHYULJKUICJ-RHDHSSKXSA-N	410.517	2.276	30	40	HEEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN(C)C)cc1	102743478	LDPLDJGXBGAFOD-LFVOPCPISA-N	412.490	2.409	30	40	HEEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O	409290780	VADNKKYBDGZRTO-UHFFFAOYSA-N	415.247	2.214	30	40	HEEB	
COc1ccc(Cc2nnc(SCC(=O)NC3(C#N)CCCCC3)n2N)cc1	4915816	ILCUYDZANDCUND-UHFFFAOYSA-N	400.508	2.026	30	40	HEEB	
CCOC(=O)[C@H]1/C(=N\O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)c(OC)c1	105315459	ZNVQSMZKLSSQDP-JHFIJHLBSA-N	423.462	2.131	30	40	HEEB	
C=CCN(Cc1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1	224472510	XHVPDBJETBGGEF-UHFFFAOYSA-N	413.543	2.451	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245229457	YFEZECGXTFWDPY-YGDVIIBFSA-N	420.556	2.351	30	40	HEEB	
CCOC(=O)COc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409404059	BQINDWZYTRPREX-GNTOHDJUSA-N	402.834	2.423	30	40	HEEB	
CCOC(=O)Cn1ccc2cc(NC(=O)C(=O)Nc3cc(C)n(CCC#N)n3)ccc21	527124637	OTHOTDYMETZNOK-UHFFFAOYSA-N	422.445	2.200	30	40	HEEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1	5004716	CTGSZKNLORWSMQ-VIQHNZTISA-N	414.476	2.097	30	40	HEEB	in-vitro
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCC[C@H]2C(=O)N(C)C)cc1	12734820	NYQXYFMRYFIMCR-FQEVSTJZSA-N	423.517	2.466	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c(OC)c1	13693232	FYRZGNXXNQNIPX-LJQANCHMSA-N	411.458	2.239	30	40	HEEB	
N#Cc1c(CCCNC(=O)c2ccc(NC(N)=O)cc2)nn(-c2ccc(F)cc2)c1N	36763741	IXKADOIKHRAOBQ-UHFFFAOYSA-N	421.436	2.318	30	40	HEEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C=O)[C@]1(O)C[C@H](O)[C@@H]2c1ccc(=O)oc1	118927066	GJMVUWVCQBSDQU-DDRGNOJTSA-N	414.498	2.312	30	40	HEEB	
COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(N)=O)c(OC)c3)S2)cc1	408960739	IIUXCIVQIYFPPY-LICLKQGHSA-N	413.455	2.460	30	40	HEEB	
COC(=O)C[C@@H](c1ccncc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604406392	WDRPUHPOYABZIC-CQUHBBLWSA-N	410.426	2.231	30	40	HEEB	biogenic
CN(CC#CCN(C)CC(=O)N(C)C1CCCCC1)CC(=O)N(C)C1CCCCC1	671240254	UOKUITLUESZKBK-UHFFFAOYSA-N	418.626	2.436	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(Cl)cc1	4291669	FTLUXTSFUIONOJ-OAHLLOKOSA-N	401.850	2.298	30	40	HEEB	
COCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2Cc1ccccc1	9115460	TYJGDZPOEVFMFI-UHFFFAOYSA-N	401.426	2.120	30	40	HEEB	
O=S(=O)(O)c1cc(O)c2c(/N=C\c3ccccc3O)c(S(=O)(=O)O)ccc2c1	17142680	HXWILWNIICRGQO-NVMNQCDNSA-N	423.424	2.495	30	40	HEEB	
N#CC1(NC(=O)CN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)CCCC1	32825526	IHXWQJMZGPUJHE-UHFFFAOYSA-N	408.424	2.416	30	40	HEEB	
CS(=O)(=O)OC[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1COS(C)(=O)=O	104126107	LKFYVQJGQLOGDN-VCWRXUFXSA-N	422.524	2.462	30	40	HEEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C=O)[C@]1(O)C[C@@H](O)[C@@H]2c1ccc(=O)oc1	118927072	GJMVUWVCQBSDQU-NEHWZAMESA-N	414.498	2.312	30	40	HEEB	
Cc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	5516531	DUFXVANAMDMKCT-PSEQUABUSA-N	410.517	2.160	30	40	HEEB	
C=CCOc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	6507271	BZJBLYHKIKGYKN-OAHLLOKOSA-N	403.504	2.358	30	40	HEEB	
CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2	13116117	AWBLYNDNLZFGAL-UHFFFAOYSA-N	404.536	2.212	30	40	HEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCc1cc(=O)n2cc(Cl)ccc2n1	19357663	IURZWDCFKBYVBY-UHFFFAOYSA-N	412.833	2.201	30	40	HEEB	
C=CCn1c(N2CCN(C(=O)COCC)CC2)nc2sc3c(c2c1=O)CCCC3	20717814	YBHHYEHKNUXMFL-UHFFFAOYSA-N	416.547	2.208	30	40	HEEB	
C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C2CCN(C(C)=O)CC2)C=C1C	30881423	NYVCZUTVATVEJO-FKBYEOEOSA-N	415.578	2.355	30	40	HEEB	biogenic,in-vitro
CC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408730116	NOOHQIVAEUXKLW-YMFQVDJJSA-N	418.522	2.285	30	40	HEEB	
N#Cc1cnc(N2CCCN(C3=NS(=O)(=O)c4ccccc43)CC2)c(Cl)c1	1888863850	KHEOBZOTNLUAMD-UHFFFAOYSA-N	401.879	2.268	30	40	HEEB	
C=CCOc1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1	4941449	YOTGEVZFINQIQO-UHFFFAOYSA-N	404.444	2.385	30	40	HEEB	
COc1cc(Br)cc(/C=C2/S/C(=N/C(C)=O)NC2=O)c1OC(C)=O	8722220	QZCUQZOQKYFDEW-LFYBBSHMSA-N	413.249	2.489	30	40	HEEB	
CN(Cc1ccccc1)C(=O)N1CCN(C(=O)C#Cc2ccc3c(c2)OCO3)CC1	83864223	DFRUPUORIPZGGV-UHFFFAOYSA-N	405.454	2.163	30	40	HEEB	
Cc1c(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-]	220027666	TUPIGFOVLBLPJN-UHFFFAOYSA-N	402.432	2.374	30	40	HEEB	
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1	5595923	QNRWXKIGMYNYAP-UYTDBDHRSA-N	400.318	2.240	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1)c1ccccc1	6813765	JMWZHWAEKPCUBQ-HXUWFJFHSA-N	407.470	2.382	30	40	HEEB	
Oc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c(O)c1	15018857	FNDKESXFDKWRLV-FYJGNVAPSA-N	407.434	2.309	30	40	HEEB	
CCOC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1	408529946	DKZMVBZOVUSAFG-QGZVFWFLSA-N	409.398	2.473	30	40	HEEB	
N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1	2284540	ZARNIAJBXGUBFV-QGZVFWFLSA-N	420.517	2.388	30	40	HEEB	
CN1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)[C@@H](c3ccccc3Br)[C@@H]2C1	4457793	GFFQYXYPBWSFTC-CJNGLKHVSA-N	413.275	2.365	30	40	HEEB	
COc1cc(/C=N/n2c(O)nc3c([nH]c4cc(OC)c(OC)cc43)c2=O)ccc1O	8994665	VJUAUVPBFMATKW-ZVBGSRNCSA-N	410.386	2.197	30	40	HEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	101303825	CPXXQVVSLVQVDT-OYPIUGFMSA-N	409.316	2.241	30	40	HEEB	
O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccccc2)CC1)N1CCCCC1	101957873	JUNICJLKXSNGQW-HAVVHWLPSA-N	413.547	2.412	30	40	HEEB	
C#CC(C)(C)NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	409189936	NWUZSXORSZSHMW-UHFFFAOYSA-N	414.483	2.181	30	40	HEEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	4039812	FIRWVKCMAHZNJB-LJQANCHMSA-N	419.485	2.486	30	40	HEEB	
CC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)c2C#N)C1	4496144	FAOVINYTNUCAPT-UHFFFAOYSA-N	417.512	2.245	30	40	HEEB	
C[C@@H](NCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)c1ccccc1	13058599	BQHKCLVXOMDWDH-OAHLLOKOSA-N	400.504	2.447	30	40	HEEB	
COC(=O)C(C(=O)CSc1nnc(-c2cccnc2)n1C)=C1Nc2ccccc2N1	28628774	WDKIBLNNMUOQRR-UHFFFAOYSA-N	422.470	2.461	30	40	HEEB	
COc1cccc([C@@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN(C)C)c1	102742437	QJOBIZRZDCRLQV-LFVOPCPISA-N	410.474	2.085	30	40	HEEB	
CN1CC(=O)N=C1/N=C(\O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1	4162609	MUGRRTFAOONLNS-UHFFFAOYSA-N	412.899	2.037	30	40	HEEB	
O=C(OCC#CCSc1nnc(-c2ccncc2)o1)C1=C[C@H]2C=CC=C[C@H]2OC1=O	13479942	YUOBGOCQLVNGOI-NVXWUHKLSA-N	421.434	2.364	30	40	HEEB	
COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)c(Br)cc1OC(C)=O	15015838	WLKKGERSLCHIJC-ACAGNQJTSA-N	413.249	2.489	30	40	HEEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507731	QRMDVCMMPGMPPC-XJMNHYTNSA-N	410.517	2.058	30	40	HEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507813	INIVPURONRASFF-ROTVRVFFSA-N	410.517	2.058	30	40	HEEB	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C=C\[S@](C)=O)[C@@H]1[C@H]2OC(C)=O	39012885	NOBDIGGORMPBLK-VVLKNSNYSA-N	424.515	2.278	30	40	HEEB	biogenic
COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312609	BAVLZAIMQZQNIN-LMCNMRDDSA-N	412.533	2.351	30	40	HEEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)OC	409353304	IVGZAGUZGQWLTF-ZDUSSCGKSA-N	411.414	2.323	30	40	HEEB	
N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CCC2	827252	VVWOUHADCOTWCX-UHFFFAOYSA-N	417.512	2.382	30	40	HEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC1CCN(Cc2ccccn2)CC1	53991150	PGYOOKJMBQNJRP-UHFFFAOYSA-N	417.517	2.326	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102865388	KBZPRXWZAJYYRS-GHNGSUTGSA-N	412.398	2.408	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1OC(F)F)C1=C(CCCC1=O)N2	3959480	SNYCTMRWMJRPIR-AWEZNQCLSA-N	403.385	2.250	30	40	HEEB	
N#Cc1ccc(OS(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)c(Cl)c1	12769108	XVHRZPGUJDGYMJ-UHFFFAOYSA-N	412.876	2.420	30	40	HEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(C)n1	13692365	SEOKPLRBMWIESM-HXUWFJFHSA-N	422.485	2.004	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])Nc2nnnn21	22078579	ASJYBLCLIJASCG-OAHLLOKOSA-N	406.358	2.015	30	40	HEEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1=O	31458128	MNLMEOKNDUXEJE-IBGZPJMESA-N	424.457	2.323	30	40	HEEB	
CN(C/C(O)=N/CCc1ccc(S(N)(=O)=O)cc1)C/C(O)=N/c1cccc(F)c1	82055736	BSVWDVIRQHBMNE-UHFFFAOYSA-N	422.482	2.192	30	40	HEEB	
CCCCCCCCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	101461818	OUTYXBMAQXZJEP-UHFFFAOYSA-N	419.570	2.407	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccccc2)cc1	102702481	FMKJZDGSFDEOEF-MRJHHRETSA-N	421.497	2.022	30	40	HEEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21	4166299	LDDKBWHDLQAQPC-QHCPKHFHSA-N	408.454	2.474	30	40	HEEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccc(C(=O)O)cc1)c1c([nH]c(=O)[nH]c1=O)N2	18200429	DOXRGRFTMPVVJG-LRDDRELGSA-N	419.393	2.313	30	40	HEEB	
CCOC(=O)N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)CC1	20609767	VDRCIIMBFOKFJW-GARQETNWSA-N	406.523	2.288	30	40	HEEB	biogenic
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)c2ccccc21	2372395	VMTQZXGULSRPAD-MSUUIHNZSA-N	404.426	2.408	30	40	HEEB	
COc1cc2c(cc1OC)/C(=C/C(=O)CCN1C(=O)c3ccccc3C1=O)NCC2	5450976	RPMLWMVKVIOQFW-UNOMPAQXSA-N	406.438	2.446	30	40	HEEB	biogenic
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)cc1)c1ccco1	18204046	RIGUPDWDEJNTGJ-LJQANCHMSA-N	412.442	2.286	30	40	HEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(OC)c(Cl)c2)n(C)c1=O	4945165	IUHSYLDUDWSKPD-UHFFFAOYSA-N	401.854	2.287	30	40	HEEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	6658869	XWRRBLYOSOBOPC-LCJLFDQKSA-N	403.407	2.220	30	40	HEEB	
Cn1c(N/N=C/c2cccs2)nc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C	9328500	ZEAQGOYGHFKZNK-UFFVCSGVSA-N	412.450	2.129	30	40	HEEB	
Cc1[nH]c2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12815150	HZOVXKMCLSNOPN-UHFFFAOYSA-N	408.483	2.495	30	40	HEEB	
O=C1CCCC2=C1[C@@H](c1cc(Br)ccc1O)c1c([nH]c(=O)[nH]c1=O)N2	18199489	HWRXXUHZVPCQGZ-GFCCVEGCSA-N	404.220	2.096	30	40	HEEB	
CCCCc1nc(N2CCN(CC(=O)OC)CC2)c(C#N)c2c1COC(C)(C)C2	95476289	VHTRUBOSGTXXNJ-UHFFFAOYSA-N	400.523	2.442	30	40	HEEB	
Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)N1CCN(C)CC1	216855885	DJXWHGNTDMKHQI-UHFFFAOYSA-N	412.515	2.250	30	40	HEEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408729557	GSMPEWIXSIPIQU-YWFITGJYSA-N	407.495	2.483	30	40	HEEB	
Cc1cc2c(N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)nccn2n1	1889111352	UKIZACXCDRGQDU-UHFFFAOYSA-N	410.566	2.053	30	40	HEEB	
Fc1cnc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)nc1	1889133977	BSWMMXODTARKBY-UHFFFAOYSA-N	409.509	2.427	30	40	HEEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)cc1	12558743	NCAJWYCPVAPTMU-OEAKJJBVSA-N	402.458	2.420	30	40	HEEB	
CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1	12949886	LHGIXHHQWBOIGD-UHFFFAOYSA-N	422.484	2.165	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(O)c1)c1ccco1	20065557	YRMKDUIOLOPHCN-IBGZPJMESA-N	412.442	2.286	30	40	HEEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N\Cc1ccccn1	408538041	YPFCEIITXGVBHE-VAODSVERSA-N	401.220	2.314	30	40	HEEB	
COC(=O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)NC1=S	409202646	SMXSTKKBUXCXGV-ZDLGFXPLSA-N	407.451	2.368	30	40	HEEB	
C=CCN1/C(=N/C(=O)Cc2c(F)cccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21	5267033	HBOUIFAPXPJQTM-CUWSIIEESA-N	402.900	2.305	30	40	HEEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc2c(c1)OCCO2	7564452	ZIXDOPSRGDIQLL-ZDUSSCGKSA-N	409.398	2.494	30	40	HEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	32507002	KPMSVASSEQRABK-YVIKCKTCSA-N	412.533	2.351	30	40	HEEB	
Cc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CC#N)n2N)cc1	6879999	RLYTZVHHBSYLAC-UHFFFAOYSA-N	403.471	2.493	30	40	HEEB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	7950053	BGUVUVVBTDKTBK-UHFFFAOYSA-N	413.499	2.284	30	40	HEEB	
Cc1c(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(O)n(CCO)c(=O)c1C#N	9805729	SXSJUITUYKMIGC-VHEBQXMUSA-N	412.811	2.042	30	40	HEEB	
Cc1nc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c(C#N)c(C)c1C	5172511	UOACBWFTJPLYJS-UHFFFAOYSA-N	401.492	2.257	30	40	HEEB	
C[C@@H](O)C(=O)/C=C/C=C/C(=O)O[C@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12	100063020	AEKOKNWQDFKVGO-FLXGHCNJSA-N	418.486	2.021	30	40	HEEB	biogenic,in-vitro
N#Cc1c(SCC(=O)NC[C@H]2CCCO2)nc(N2CCOCC2)c2c1CCCC2	20573001	AZVWAHPYHZEQGS-OAHLLOKOSA-N	416.547	2.056	30	40	HEEB	
COc1cc2c(C#N)c(N(C)CCc3ccc(OC)c(OC)c3)nc(N)c2c(N)n1	25387169	CAAUYTZKFIJIBB-UHFFFAOYSA-N	408.462	2.371	30	40	HEEB	
C=CCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc21	101101511	GJHDEJUGSUTDFV-UHFFFAOYSA-N	403.417	2.384	30	40	HEEB	
CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	306122542	WBGKWQHBNHJJPZ-CVRURCLFSA-N	416.514	2.327	30	40	HEEB	
Cn1c(=O)c2c(SC/C(O)=N/c3ccccc3F)nc(C3CC3)nc2n(C)c1=O	4266185	UBHQMQKPHIDJRH-UHFFFAOYSA-N	415.450	2.424	30	40	HEEB	
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	10331650	UCXNSFLUCRJLEP-UHFFFAOYSA-N	402.432	2.374	30	40	HEEB	
CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC#Cc1ccccc1	32899008	OHTRMJQBTCOXCS-SFHVURJKSA-N	420.531	2.394	30	40	HEEB	
C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	100438233	SNEHQGZSMYSVFT-GUYCJALGSA-N	406.435	2.092	30	40	HEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)C1CC1	101104076	HLXYXWUBZSTMIV-LTUGMUNRSA-N	415.334	2.461	30	40	HEEB	
COc1ccccc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O	5191445	ZSDIKMOCOFRZGU-GOEBONIOSA-N	407.426	2.490	30	40	HEEB	
N#CC1(NC(=O)COC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CCCC1	6539072	IILWABSHPZIWLX-CMDGGOBGSA-N	409.486	2.434	30	40	HEEB	
CCOC(=O)c1sc(N)c(C#N)c1CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O	14170292	QDRAGZKSSLIXCG-UHFFFAOYSA-N	400.372	2.083	30	40	HEEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCN(CCO)CC3)c(C)c12	20622523	SKRILIYTJFZMKB-UHFFFAOYSA-N	414.502	2.044	30	40	HEEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)nc(N)c32)cc1O	20673798	YSGWLKFSUDOLGL-QGZVFWFLSA-N	423.473	2.174	30	40	HEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c1	78878342	YXCMSUDHJRSATR-HNNXBMFYSA-N	423.535	2.232	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1Br)C1=C(CCCC1=O)N2	4279356	OURPFNBWBBPBGV-AWEZNQCLSA-N	416.275	2.411	30	40	HEEB	
N#Cc1ccc(NC(=O)CCN2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1	25051443	BCLUUGLGJZCQIV-UHFFFAOYSA-N	412.515	2.330	30	40	HEEB	
N#CCC(=O)NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C1=O	95470772	RWOUFDVQQPQJLU-UHFFFAOYSA-N	403.148	2.051	30	40	HEEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	101316482	JCHGXFVVQCSPFO-PAXQJZSFSA-N	410.517	2.058	30	40	HEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(C)cn23)n(C)c1=O	4386489	IEKIRKUUVKQTKL-UHFFFAOYSA-N	409.446	2.040	30	40	HEEB	
C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	10035040	MQYKLZJOGSGSNL-UHFFFAOYSA-N	418.460	2.260	30	40	HEEB	
CNS(=O)(=O)Cc1ccc(CNC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1	12857864	JWCOINNXQWZQIT-UHFFFAOYSA-N	412.471	2.230	30	40	HEEB	
CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2cc(Cl)ccc2OC)[nH]c1=O	16995452	YQONOIQZJOHZIW-UHFFFAOYSA-N	407.858	2.294	30	40	HEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1	40024521	IJJAUOUGAAJGEG-IBGZPJMESA-N	408.483	2.452	30	40	HEEB	
O=C1C2=C(Nc3[nH]c(N4CCOCC4)nc(=O)c3[C@@H]2c2cccnc2)c2ccccc21	40382606	QPKGUYWISTULMQ-MRXNPFEDSA-N	413.437	2.167	30	40	HEEB	
C=CCN1C(=O)C[C@H](c2ccccc2)C12CCN(C(=O)Cn1ccccc1=O)CC2	585113183	DFVFXPFEJFSDRU-HXUWFJFHSA-N	405.498	2.412	30	40	HEEB	
C=C[C@@H](C)n1c(=O)c2c(nc3n(-c4ccc(C(=O)OCC)cc4)c(C)cn23)n(C)c1=O	5076244	RXNOLHQMEVNAOB-CYBMUJFWSA-N	421.457	2.371	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccnc1)c1ccc(Cl)cc1	6445265	OCCFRRPLESKWSQ-QGZVFWFLSA-N	402.834	2.322	30	40	HEEB	
COc1cc(/C=N/NC(=S)NC[C@H]2CCCO2)ccc1OC(=O)c1cccnc1	6685538	AHVHEIJWLFEWHF-BRUSPLQXSA-N	414.487	2.286	30	40	HEEB	
N#Cc1c2n(c(=O)n(CC(=O)N(Cc3ccc(F)cc3)C3CCCCC3)c1=O)CCC2	7018768	WTGIBDVPWLEYAW-UHFFFAOYSA-N	424.476	2.328	30	40	HEEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)[C@H]4CCCO4)CC3)c2C#N)C1	17090821	OXEBWASXVGDIDB-RHSMWYFYSA-N	416.547	2.006	30	40	HEEB	
CCOC(=O)C1=C(CSc2nc(C(=O)OCC)ccc2C#N)NC(=O)N[C@H]1CC	40040124	PQDLHBZRTQQVCN-LBPRGKRZSA-N	418.475	2.131	30	40	HEEB	
Cc1oc(-c2nc(C#N)c(N3CCCCC3)o2)cc1S(=O)(=O)N1CCOCC1	40282800	UGRFEWLQPJGRAJ-UHFFFAOYSA-N	406.464	2.126	30	40	HEEB	
Cc1cc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)nc(C)n1	1889138932	SUEPNJKHOGYBHP-UHFFFAOYSA-N	420.561	2.299	30	40	HEEB	
C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2cc(C)ccc2C)c(=O)n1C	10362603	FYIYOMDVLGVQDQ-UHFFFAOYSA-N	406.490	2.334	30	40	HEEB	
CC(C)CCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3C[C@H](C)O[C@@H](C)C3)c(C#N)c21	25463499	XTUVNUYVUCDLJQ-STQMWFEESA-N	423.521	2.215	30	40	HEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@]12C(=O)N(C)c1ccccc12	9556995	YKADEZCOYBRIGO-QHCPKHFHSA-N	422.437	2.051	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O	409137399	XBUZKHRPQFRRLG-UHFFFAOYSA-N	401.488	2.316	30	40	HEEB	
C=CCOc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	6507270	BZJBLYHKIKGYKN-HNNXBMFYSA-N	403.504	2.358	30	40	HEEB	
CCOC(=O)C1=C(C)Nc2c(C#N)c(N3CCOCC3)nn2[C@@H]1c1ccc(OC)cc1	7986612	LRUKNAZKEWBBRW-LJQANCHMSA-N	423.473	2.452	30	40	HEEB	
COc1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	11907270	BAVLZAIMQZQNIN-LXXYJFLHSA-N	412.533	2.351	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc([N+](=O)[O-])cc1	15920470	PXYINXUXAFNDPE-IKVWTGGYSA-N	417.414	2.093	30	40	HEEB	
C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1	575424265	ULIOUCWQRGGEAX-AWEZNQCLSA-N	408.339	2.203	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1	8718214	LJQZUASVVNRJFU-UHFFFAOYSA-N	420.494	2.496	30	40	HEEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1	12761823	MPAAAIOZBHLVAP-ZIAGYGMSSA-N	406.533	2.486	30	40	HEEB	
Cc1onc(-c2ccccc2)c1-c1nnc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)o1	42156977	PFEKFFVDVRQLBU-UHFFFAOYSA-N	416.397	2.278	30	40	HEEB	
Cc1ccc(C(=O)NCc2ccccc2)cc1/N=C1\N[C@H]2CS(=O)(=O)C[C@H]2S1	71328605	IJEDORAAVBSPRF-ZWKOTPCHSA-N	415.540	2.415	30	40	HEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1	6316140	OJZBWSVXZKENKA-UHFFFAOYSA-N	403.460	2.370	30	40	HEEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)[C@H]3CC(=O)N(C(C)C)C3)CCCCC2)cn1	12144135	GIUNXPHYWBCZJH-IBGZPJMESA-N	410.518	2.468	30	40	HEEB	
Cc1cc(N2CCN(Cc3nc4ccccc4c(=O)n3CC#N)CC2)nc(C(C)C)n1	14310721	RSTHZUQJLOGQFE-UHFFFAOYSA-N	417.517	2.464	30	40	HEEB	
COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1OC	22278206	UXEOEPJAIWQMHQ-UHFFFAOYSA-N	401.488	2.082	30	40	HEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(N2CCOCC2)nc1	24917005	BJYIJEDAFALNPU-UHFFFAOYSA-N	405.462	2.021	30	40	HEEB	
C[C@](C#N)(NC(=O)CN1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CC1	26606764	HANYFYUJLAQBSP-LJQANCHMSA-N	408.424	2.272	30	40	HEEB	
C=CCOc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1	224249802	DUADTAIVYQOUGL-UHFFFAOYSA-N	404.488	2.311	30	40	HEEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)s1	225456004	NOKLXCQJJGJBHD-UHFFFAOYSA-N	402.498	2.360	30	40	HEEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@]12C(=O)N(C)c1ccccc12	6732613	SKQYGQWFQUMZPF-QHCPKHFHSA-N	406.438	2.432	30	40	HEEB	
C[C@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1ccccc1C#N	32736574	VERRZMOPANBOLA-INIZCTEOSA-N	413.474	2.238	30	40	HEEB	
COc1ccccc1/C=C1/NC(=S)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O	104300829	UXRHZFZZJMBGMU-YYYYSQCPSA-N	406.419	2.439	30	40	HEEB	
COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](Oc3cc(C#N)ccn3)C2)cc1	575611578	DFZUACWTTGXAJP-INIZCTEOSA-N	416.459	2.364	30	40	HEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2cc(Cl)ccc2OC)n(C)c1=O	4945159	ZPUBCBWTOFKSNB-UHFFFAOYSA-N	401.854	2.287	30	40	HEEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1	9882290	YXDRLNCDYQBHBW-UHFFFAOYSA-N	421.862	2.062	30	40	HEEB	
C=CCc1cc(CN2CCC(O)(c3cnc(OC)nc3OC)CC2)cc(OC)c1O	57743808	VQGMMPTYRUFWTK-UHFFFAOYSA-N	415.490	2.420	30	40	HEEB	
Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccncc1	2251299	ZJWLUDUNMLFABX-PZIWGWIQSA-N	415.457	2.353	30	40	HEEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccccc4OC)nn3c2=O)c2ccccc21	2335118	UKFRLQRQJLBRNI-ZCXUNETKSA-N	416.462	2.277	30	40	HEEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1	3343939	XBOQXLNWGTYDBD-UHFFFAOYSA-N	415.471	2.384	30	40	HEEB	
CCOC(=O)c1[nH]c(C)c(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c1C	3417508	DZLMUXQUAGHPBT-UHFFFAOYSA-N	408.414	2.399	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(OC(F)F)cc1	15230827	HHZLEXGIQMWAAA-ZDUSSCGKSA-N	405.357	2.225	30	40	HEEB	
CN(C)c1ccc(/C=N/Nc2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])cc1	20024816	HZZQFRQPRAMHND-CJLVFECKSA-N	412.494	2.221	30	40	HEEB	
CCOC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c1	408535966	PHFXXJYCRFWVHH-HNNXBMFYSA-N	409.398	2.473	30	40	HEEB	
C=CCN1C(=O)[C@@H](CC(=O)O)S/C1=N/c1c(C)n(C)n(-c2ccccc2)c1=O	2233135	LCNIBYBYPDBZTE-ATQAJOFPSA-N	400.460	2.077	30	40	HEEB	
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)/C(O)=N/CCc1ccccn1	4058104	AQFHQVAUYVAZAJ-LJQANCHMSA-N	419.503	2.355	30	40	HEEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	5377460	PGQOWJBTWKJAQR-SRJIZQEDSA-N	419.518	2.159	30	40	HEEB	
CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1C#N	5637844	IBFINLCEJSWBDX-UHFFFAOYSA-N	401.492	2.291	30	40	HEEB	
Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)c(C)o1	5992350	QGWKWYSSFMKSJJ-UHFFFAOYSA-N	419.459	2.163	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccc3c(c2)CCC3)CC1	7734783	LPEWFVMGOVOBAO-UHFFFAOYSA-N	409.511	2.123	30	40	HEEB	
Cc1nc(Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)c(C#N)c(C)c1C	12644011	YNUPSQDUYRKIED-UHFFFAOYSA-N	404.517	2.446	30	40	HEEB	
Cc1nc(NC(=O)CCc2c(C)nn(CCC#N)c2C)sc1SCC(N)=O	31119584	WPPPARNGQSPASE-UHFFFAOYSA-N	406.537	2.327	30	40	HEEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634577	JQHJRIKFBQHCOW-DDGKQPTKSA-N	403.323	2.461	30	40	HEEB	
C#CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cccc(OCC)c21	100910205	NXLSIZRVEMUETG-FCQUAONHSA-N	419.462	2.458	30	40	HEEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301367	RLYRUBBDTUORIQ-FTFAEBDGSA-N	406.533	2.048	30	40	HEEB	
N/C(CC(=O)NC1CCCCC1)=N\OC(=O)[C@H]1CCCN1C(=O)c1cccs1	8986488	ZQRPBBAQDKNCTK-CQSZACIVSA-N	406.508	2.007	30	40	HEEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	9580583	HCZLFVSLOQCRIH-ZGNYSXHWSA-N	403.407	2.220	30	40	HEEB	
C=CCOc1ccc(C(=O)N2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1	72389528	JXBGWOIOOOEKMK-HOTGVXAUSA-N	424.501	2.147	30	40	HEEB	
CCCCCCCn1c(CN2C[C@H](C)O[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C	96019607	LGGRUTLDBKRIKR-HOTGVXAUSA-N	405.543	2.013	30	40	HEEB	
N#Cc1cc(S(=O)(=O)N2CCO[C@]3(CCCC[C@H]3N3CCCC3)C2)ccc1F	306135556	OURIXVKILVSDIA-WOJBJXKFSA-N	407.511	2.495	30	40	HEEB	
Cc1cc(N2CCOCC2)nc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)n1	1888890088	OPUMKFSGNDLBNC-UHFFFAOYSA-N	419.533	2.094	30	40	HEEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C/c1ccc([N+](=O)[O-])o1	9441153	NSVIBFKXFFPYSJ-CXUHLZMHSA-N	411.465	2.067	30	40	HEEB	
CCCCCCCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	97987811	BVKFTWCEJVVETC-UHFFFAOYSA-N	405.543	2.017	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1	102742615	YELSFRACVSZYCX-LFVOPCPISA-N	403.442	2.449	30	40	HEEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1cccs1	102892797	FSRMTKSJLXUGJR-IBOXJLQUSA-N	418.427	2.087	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	409118853	UXZFSYPNBXSULO-UHFFFAOYSA-N	417.487	2.016	30	40	HEEB	
N#Cc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1	7989589	XDDPPRWJRUHFNV-LCCNJJIFSA-N	403.438	2.082	30	40	HEEB	
CC(C)C[C@@H](NC(=O)C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)C(=O)O	4537268	KMFVNAXCEGHFLP-KVHYOIPPSA-N	416.503	2.279	30	40	HEEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(O)c1)c1cccs1	9409648	KZCNZQHBMCBWKP-WBMJQRKESA-N	419.480	2.219	30	40	HEEB	
COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)cc1	13693426	PBIGIMUXXQOUIJ-IBGZPJMESA-N	412.490	2.185	30	40	HEEB	
CN(C(=O)COC(=O)CCn1nc(-c2cccs2)oc1=O)C1(C#N)CCCCC1	8543672	BIFPPGAASUYXAH-UHFFFAOYSA-N	418.475	2.183	30	40	HEEB	
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCN(C)C	13721917	VMMLMJBUNDJFNH-LJQANCHMSA-N	412.490	2.185	30	40	HEEB	
COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c(OC)c1	20237089	RMKHYSILTHRBHX-UHFFFAOYSA-N	403.460	2.175	30	40	HEEB	
C=CCNc1nc(C(=O)OCC(=O)N2CCN(Cc3ccccc3F)CC2)cs1	23442529	REDDLFQPSSNMKH-UHFFFAOYSA-N	418.494	2.381	30	40	HEEB	
O=C(C[C@H]1NC(N/N=C/c2ccccc2O)=NC1=O)Nc1cccc(C(F)(F)F)c1	71281679	DRWBSYFTBAJTFQ-LOLZCCBGSA-N	419.363	2.218	30	40	HEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	101308830	GMOSTIOZGWZRLK-LWPKIGSASA-N	409.316	2.241	30	40	HEEB	
CCOc1cc(/C=N\Nc2nc(C)cc(C)n2)ccc1OCC(=O)N1CCOCC1	409010268	BLPFLZYEDRPAPD-XKZIYDEJSA-N	413.478	2.176	30	40	HEEB	
C#CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21	5035130	MOUOENCRJFSTGP-DEOSSOPVSA-N	420.465	2.311	30	40	HEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1	13692001	AIVUODUNUVFTKO-IBGZPJMESA-N	420.473	2.297	30	40	HEEB	
CN(C)c1ccc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1	33045636	GDLYBWWSITXHMJ-CPNJWEJPSA-N	405.549	2.323	30	40	HEEB	
COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(CCO)c4ncn3n2)cc1OC	59721058	BFWXVLQPMKYSEZ-RMORIDSASA-N	424.461	2.256	30	40	HEEB	
N#Cc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)NCCc3ccccc3)S2)cc1	7109721	OOKAZKFTMOXKAL-MAKCPWPFSA-N	405.483	2.229	30	40	HEEB	
COc1cc(C2CC(=O)C(=C3N[C@H]4CCCC[C@H]4N3)C(=O)C2)cc(OC)c1OC	9287962	AIQQXMKFPLNZFO-LQDVMPOASA-N	400.475	2.444	30	40	HEEB	
CCOC(=O)c1c(NC(=O)CN(C)Cc2cccc(C#N)c2)sc(C(N)=O)c1C	26324971	KXWDYOXFAJVTOK-UHFFFAOYSA-N	414.487	2.274	30	40	HEEB	
COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(OC)c(OC)c2)c2ccccc21	4368888	PVBKIFAUHDTAIN-HNENSFHCSA-N	408.410	2.367	30	40	HEEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	6659988	GMOSTIOZGWZRLK-QPEQGOCJSA-N	409.316	2.241	30	40	HEEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)c1	102751451	XGONWBGTPFCYPO-LFVOPCPISA-N	412.490	2.029	30	40	HEEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)c(OC)c1	9380577	WUQRSTULLQPQMW-FQEVSTJZSA-N	424.453	2.418	30	40	HEEB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)NC2(C#Cc3nccs3)CCCCC2)C1=O	12220911	PCMINYDXIODQID-LJQANCHMSA-N	400.504	2.034	30	40	HEEB	
COCCN1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CC1	19593414	AGEBBWOMQYMCMC-UHFFFAOYSA-N	415.497	2.071	30	40	HEEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1C	21181640	CQCNCRPMFLOOKM-HNAYVOBHSA-N	401.492	2.474	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	35635740	QKTYVMYSLMOANV-GSTOSZRSSA-N	416.514	2.374	30	40	HEEB	in-vitro
COC(=O)c1ccc([C@@H]2C3=C(Nc4[nH]c(N)nc(=O)c42)c2ccccc2C3=O)cc1	4384810	SFFYZWYONGVLKO-CQSZACIVSA-N	400.394	2.304	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1	8724141	KDXCRVMDGIQODU-UHFFFAOYSA-N	420.494	2.496	30	40	HEEB	
CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O	10021186	KEUALTTUPLJJKE-ROUUACIJSA-N	421.295	2.271	30	40	HEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	101308837	GMOSTIOZGWZRLK-OXLCNLPBSA-N	409.316	2.241	30	40	HEEB	
COC(=O)c1ccccc1NC(=O)CSc1sc2c(O)nc(=O)[nH]c2c1C#N	13568740	LLXUZCTXZRFWNT-UHFFFAOYSA-N	416.440	2.079	30	40	HEEB	
CCOC(=O)N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1	20609771	VDRCIIMBFOKFJW-MEILYROSSA-N	406.523	2.288	30	40	HEEB	biogenic
O=C(CCC(=O)N1CCN(c2ccccn2)CC1)/N=C1\N[C@H]2CCCCC[C@@H]2S1	41127871	AGTRKEAIPDBKHA-IRXDYDNUSA-N	415.563	2.431	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccn2)/C1=C(\O)c1cccs1	8744251	VYRDSZODRDBCBL-GHNGSUTGSA-N	413.499	2.287	30	40	HEEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507851	XPSCBTOPZSQHHN-MMHGPVSCSA-N	424.544	2.449	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(OCC)c(OC)c1	32655070	WNLVKSIRMGJJIW-MRXNPFEDSA-N	413.430	2.031	30	40	HEEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301371	RLYRUBBDTUORIQ-SJTPKYKMSA-N	406.533	2.048	30	40	HEEB	
C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc([N+](=O)[O-])o1	105760011	LXGDTXVREDAZNB-NTLNCKMSSA-N	413.415	2.491	30	40	HEEB	
Cc1cc(C(=O)NCC(=O)OCC(=O)N(CCC#N)c2ccccc2)ccc1[N+](=O)[O-]	2620686	DOLOOEAVJLGTCR-UHFFFAOYSA-N	424.413	2.123	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC(F)F)cc1)C1=C(CCCC1=O)N2	5887665	WUMBWWYPTIPPQE-AWEZNQCLSA-N	403.385	2.250	30	40	HEEB	
COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1CCOCCO	9329337	FIZSKSLHFGUNHL-KRWDZBQOSA-N	403.456	2.344	30	40	HEEB	
COc1ccc(Cc2n[nH]c(N/N=C/c3ccc([N+](=O)[O-])cc3)nc2=O)cc1OC	12371337	WFYFMXDFKQOXKE-RGVLZGJSSA-N	410.390	2.127	30	40	HEEB	
Cn1cc(-c2cnc3n2CCC32CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1	96080099	HOGDXQVMUQLECX-UHFFFAOYSA-N	422.514	2.281	30	40	HEEB	
CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(N(C)C)cc1	6499297	DGWIJMWFTDFEFR-FFJOKDNSSA-N	406.479	2.180	30	40	HEEB	
C=CCN1C(=O)c2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2C1=O	15198217	YZTKYQPJCZLUHL-CYBMUJFWSA-N	412.467	2.363	30	40	HEEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)s1	18067437	BOKKPIKYPFRXIR-INIZCTEOSA-N	417.487	2.263	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1	9129053	IMTABVQUCVBFTD-INIZCTEOSA-N	413.342	2.074	30	40	HEEB	
Cc1ccc2cc(C#N)c(NCC/N=C(\S)NCCCN3CCOCC3)nc2c1	13555952	BYPBUCYYZAEHDB-UHFFFAOYSA-N	412.563	2.425	30	40	HEEB	
CC(=N\NS(=O)(=O)c1ccc(C)cc1)/C(C)=N/NS(=O)(=O)c1ccc(C)cc1	98044838	SQLSELILXSFDIW-MXWIWYRXSA-N	422.532	2.312	30	40	HEEB	
CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409354378	DLCQCFNEOHSPFW-ZDUSSCGKSA-N	411.414	2.323	30	40	HEEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(O)c(O)c1O	12569776	PAYLNSYWMHGXER-VCHYOVAHSA-N	424.435	2.188	30	40	HEEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(c4ncccn4)CC3)C(=O)O[C@@H]1C2	61999355	BUWIFPKVTZBSPO-VMOSYGLWSA-N	412.534	2.126	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN)[C@@H]2c2ccc(O)c(OC)c2)cc1	3766476	XDQIGFVVWMWQKO-LJQANCHMSA-N	412.442	2.337	30	40	HEEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	5307803	VKNBCNVQIYOKIY-QAEZCTJWSA-N	418.924	2.369	30	40	HEEB	
O=C(Cn1ccc(C(F)(F)F)n1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35336344	KZGVFSQCGXJFKH-UHFFFAOYSA-N	415.397	2.011	30	40	HEEB	
O=C1C(=O)N(CCOCCO)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1	102896874	DZMSAVSLTNPYBJ-IBOXJLQUSA-N	418.427	2.087	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	2049238469	YMEARCSRSRFMKW-MADFHFSNSA-N	404.503	2.497	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(OCC)c(OC)c1	32655071	WNLVKSIRMGJJIW-INIZCTEOSA-N	413.430	2.031	30	40	HEEB	
N#CCSc1ccccc1NC(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O	39584002	DBGCBUWIVUACJQ-UHFFFAOYSA-N	423.450	2.470	30	40	HEEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ncccn5)CC4)[C@H]3[C@@H]3O[C@@]132	61999394	DJKXKXACTBROJG-AHSSOFPSSA-N	412.534	2.124	30	40	HEEB	biogenic
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303281	UFGDQHXIXLCPJD-USHDUVECSA-N	416.908	2.115	30	40	HEEB	
C=CCOc1ccccc1/C=c1\s/c(=C\C(=O)Nc2ccccc2OC)n(C)c1=O	12754908	JPHYVTUFHODHHH-MVQASTMRSA-N	422.506	2.268	30	40	HEEB	
CN(C)/C=C(\C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nnnn1-c1ccccc1	16163003	QDYVGDCUUKRZKJ-LFIBNONCSA-N	409.362	2.264	30	40	HEEB	
CCOC(=O)C(CO)(CC#CCN1CCCC[C@@H]1c1cccnc1)C(=O)OCC	55243886	YRLZARYOUVERIR-LJQANCHMSA-N	402.491	2.107	30	40	HEEB	
N#Cc1cc(NCc2cccc(CN3CCC[C@H](C(N)=O)C3)c2)cc(N)c1[N+](=O)[O-]	575335961	VIVJILLDQFXVDP-INIZCTEOSA-N	408.462	2.358	30	40	HEEB	
Cc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])s1	9442989	SQPWPJWXVNKQSM-GZTJUZNOSA-N	410.477	2.432	30	40	HEEB	
C=CCOc1ccccc1/C=c1\s/c(=C/C(=O)Nc2ccccc2OC)n(C)c1=O	97992812	JPHYVTUFHODHHH-UAKSEAGPSA-N	422.506	2.268	30	40	HEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1	102754663	ABDSWSGIXPGTIJ-GHNGSUTGSA-N	406.446	2.130	30	40	HEEB	
CSCC[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1sccc1C#N	3437380	GUMZBQAQADQNLX-GFCCVEGCSA-N	407.473	2.246	30	40	HEEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	5246953	KLODGXDOIPQICJ-OEEGZLJJSA-N	407.286	2.210	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccco2)N2NN=NC2=N1	10232381	JEOSATZUVHFSMB-MRXNPFEDSA-N	411.374	2.205	30	40	HEEB	
COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1cccc(C#Cc2ccccn2)c1	32908718	QKFKUWZYEIKPKM-UHFFFAOYSA-N	407.451	2.390	30	40	HEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	102650571	DJINHFQVLWSMNF-YDJIHCHBSA-N	407.470	2.144	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1	102742029	VLSOWNSQRRVADR-GROYHEBESA-N	402.520	2.472	30	40	HEEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(Br)cc2)[C@H]1S(C)(=O)=O	252514256	BKSAOELRMKFDTE-XJKCOSOUSA-N	418.309	2.422	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)[C@@H]1CCCO1	8997142	NPHLZQYLUFJOGH-ZGEZHBPMSA-N	418.899	2.260	30	40	HEEB	
C[C@@]1(c2ccc(OC(F)(F)F)cc2)NC(=O)N(CC(=O)N[C@](C)(C#N)C2CC2)C1=O	58246296	HWWBQKZAXBMUKM-MSOLQXFVSA-N	424.379	2.161	30	40	HEEB	
COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3ccc(O)cc3O)cc2)nn1	95346050	CMZLGDPOKDGDBN-YBFXNURJSA-N	400.416	2.448	30	40	HEEB	
C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	95681956	AKQWPEOOTKFCGI-GUYCJALGSA-N	406.435	2.092	30	40	HEEB	
CN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccccc2)CC1	2195386	ZDBMQVYNRNQFGI-IBGZPJMESA-N	407.499	2.420	30	40	HEEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	5516510	UFGDQHXIXLCPJD-BFESSNOMSA-N	416.908	2.115	30	40	HEEB	
C=CCN1C[C@@H](C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)CC1=O	19127467	IXJJHBCLVFXSNA-LUKYLMHMSA-N	421.492	2.455	30	40	HEEB	
Cc1cc(N2CCN(CC(=O)N3CCCC3)CC2)n2c(nc3ccccc32)c1C#N	23042844	IZSUDZCFBRMKIB-UHFFFAOYSA-N	402.502	2.412	30	40	HEEB	
COc1ccc([C@@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1	102737573	NTCJSKRPQGPOAE-LFVOPCPISA-N	410.474	2.085	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c(OC)c1	102748931	ZQQBTZWKXGRUQV-LFVOPCPISA-N	411.458	2.082	30	40	HEEB	
Cc1c(/N=C(\S)N/N=C2\C(=O)N(C)c3ccccc32)c(=O)n(-c2ccccc2)n1C	959309	KVPZXIZPWZPTPD-NKFKGCMQSA-N	420.498	2.372	30	40	HEEB	
O=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	13361993	SMWMJXUYANANLW-XCVCLJGOSA-N	404.400	2.244	30	40	HEEB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(CC#N)cc1	17368451	CNRBHNQMZFXSFT-UHFFFAOYSA-N	415.471	2.034	30	40	HEEB	
N#Cc1cccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)c1	90504342	BLPNJTKFXMOTLI-UHFFFAOYSA-N	401.470	2.294	30	40	HEEB	
N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCC2	944846	PAJDJBSHKRBIAQ-UHFFFAOYSA-N	417.512	2.382	30	40	HEEB	
COC(=O)C(OC)(OC)[C@H](c1ccccc1)[C@H](C#N)S(=O)(=O)c1ccccc1	4568248	LYTRYNVUFFFQFT-ZWKOTPCHSA-N	403.456	2.298	30	40	HEEB	
C/C(=N\N=C(/O)C(F)(F)C(F)(F)C(F)(F)F)c1nnn(-c2nonc2N)c1C	8826580	WMHXATWTEUCPBY-BIMFAAKUSA-N	418.233	2.054	30	40	HEEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CN	20611729	MZUFZTCGDNWFOJ-BZRUYPMDSA-N	403.519	2.320	30	40	HEEB	biogenic
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1	36638560	ZRVBFWJEVOCQBI-VXPFYOMVSA-N	410.561	2.381	30	40	HEEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(I)o1)[C@@H]1C=C[C@@H]2C12CC2	100058547	IGDMRORWPZKYBQ-GLNKPPCXSA-N	408.195	2.415	30	40	HEEB	
COc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)nn1	408532671	ISWPEUJECHITIE-NSHDSACASA-N	407.308	2.106	30	40	HEEB	
CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1	4123544	XJFBGUCTWDXUDR-INIZCTEOSA-N	409.280	2.066	30	40	HEEB	
CCCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1ccc(S(=O)(=O)NC)cc1	4785873	PGDAEBLFDMCJQB-KVMVOAJRSA-N	401.579	2.372	30	40	HEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1O)n2Cc1ccc(Cl)cc1	8816619	ABKCJFUHPHEPQI-LSHDLFTRSA-N	424.848	2.277	30	40	HEEB	
C=CCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O	16732765	ZCBFULQWELUIQI-RGEXLXHISA-N	403.463	2.215	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	101299104	XKTCJJSMGWKKRS-USHDUVECSA-N	416.908	2.196	30	40	HEEB	
COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1[N+](=O)[O-]	13600877	BMNJAKJVQUCCPL-DEDYPNTBSA-N	412.454	2.435	30	40	HEEB	
COc1cc(C#N)ccc1OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl	14085349	BLXMXXWMANRIJN-UHFFFAOYSA-N	423.878	2.488	30	40	HEEB	
COCc1nn2c(ncc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccccc1	40396460	PHJAEHPFZPLKAY-INIZCTEOSA-N	410.455	2.413	30	40	HEEB	
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	89522714	BPEXFKANJSAAPR-KRWDZBQOSA-N	401.492	2.196	30	40	HEEB	
C#CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21	100875481	NQQPDKZDPOJVPN-HNENSFHCSA-N	415.452	2.389	30	40	HEEB	
CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1	20609773	VDRCIIMBFOKFJW-IZULFBDQSA-N	406.523	2.288	30	40	HEEB	biogenic
N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)NC[C@H]1CCCO1)OCO3	35311303	QOFVMTKRFIONJI-OAHLLOKOSA-N	413.503	2.280	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	101306510	DDRKGOKEXBUSIS-JDGZLABWSA-N	416.524	2.363	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	253665602	PLBHSZGDDKCEHR-QRQLHSNYSA-N	416.514	2.374	30	40	HEEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@]12C(=O)N(CC=C)c1ccccc12	1812927	BTULHOGIVFOYGA-HSZRJFAPSA-N	424.453	2.224	30	40	HEEB	
C=CCNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1	4519585	UDUNKIUEDIJSAT-OAHLLOKOSA-N	412.920	2.335	30	40	HEEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NC1=NCCS1	4736038	WSOIFNVNZBTAOA-UHFFFAOYSA-N	403.533	2.375	30	40	HEEB	
COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCN(C)C	13721912	VMMLMJBUNDJFNH-IBGZPJMESA-N	412.490	2.185	30	40	HEEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)c1C	17597629	YFDYZFWRGFLFRH-UHFFFAOYSA-N	409.442	2.382	30	40	HEEB	
CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc(NC(=O)CC#N)cc2)c1	21170079	SMZLKMZORCRDBB-UHFFFAOYSA-N	401.444	2.146	30	40	HEEB	
CC(=O)C1=C(c2ccc(N(C(C)=O)C(C)=O)cc2)N(C(C)=O)n2c(C)nnc2S1	27526231	CWDFGBYWDNDUDU-UHFFFAOYSA-N	413.459	2.034	30	40	HEEB	
COc1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316300	FKEMSVVLGAYSFN-GCLSFWCWSA-N	400.909	2.360	30	40	HEEB	
C=CCNc1nc(C(=O)OCC(=O)NCC(=O)Nc2c(C)cccc2C)cs1	8777596	MTLAYCCUKDGLCQ-UHFFFAOYSA-N	402.476	2.270	30	40	HEEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	9450544	CPHOCKDEGAQCIH-YDGRJCAWSA-N	419.406	2.100	30	40	HEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c1	19564090	GIYQLRHFRACIHC-FQEVSTJZSA-N	423.469	2.001	30	40	HEEB	
Cc1cc(O)c(CN2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1cccs1)O2	20591190	RAQKZANCTCEKAS-PDGQHHTCSA-N	400.500	2.488	30	40	HEEB	
C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(OC)cc2)c1=N	101088209	QCLVBWVHVPCCOL-UHFFFAOYSA-N	415.453	2.101	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)[C@H]1CCCO1	105349850	JZKSOGPAQKMPAQ-FXGRJCKZSA-N	400.909	2.120	30	40	HEEB	
N#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCO	3455029	WIGLVAFBYLZVJF-UHFFFAOYSA-N	400.485	2.443	30	40	HEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1	4454124	YRDPOAYTCGEIKR-DQNAHFDYSA-N	417.458	2.391	30	40	HEEB	
N#Cc1c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)sc2c1CCC2	8013431	UQXGWJZRMGPLHM-UHFFFAOYSA-N	408.439	2.069	30	40	HEEB	
N#Cc1c(SCC(=O)NC[C@@H]2CCCO2)nc(N2CCOCC2)c2c1CCCC2	20572998	AZVWAHPYHZEQGS-HNNXBMFYSA-N	416.547	2.056	30	40	HEEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	408809611	HNIMRZIJZNDUAT-MHWRWJLKSA-N	421.365	2.282	30	40	HEEB	
COc1ccc(/N=C2\S[C@H](C(N)=O)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1	17822048	TWXQTDCSGUPYIW-WXVFVKJXSA-N	413.455	2.431	30	40	HEEB	
C=CCn1c(C)cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1C	22719596	XOQBIHHFASCKBU-UHFFFAOYSA-N	403.504	2.120	30	40	HEEB	
CN(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1	30108878	MXMXPGDGJGVBQC-UHFFFAOYSA-N	413.503	2.059	30	40	HEEB	
Cc1cc(C)cc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	5489071	SHGIOVXAWUJYBX-NOJWBWKLSA-N	410.517	2.160	30	40	HEEB	
CNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)c1	8186452	DVDXISAMIUFSPM-HNNXBMFYSA-N	415.471	2.087	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccco2)N2NN=NC2=N1	10232382	JEOSATZUVHFSMB-INIZCTEOSA-N	411.374	2.205	30	40	HEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)CCOc2ccccc2Cl)cc1	26078496	RBCZQMBWVZWEHE-UHFFFAOYSA-N	406.891	2.403	30	40	HEEB	
C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704991	WRXIQUCBQUZJKH-AWEZNQCLSA-N	415.471	2.317	30	40	HEEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	408804127	WERRMOSWWSRSLJ-LICLKQGHSA-N	421.365	2.282	30	40	HEEB	
COC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)C1=O	408999765	VSSSUEMAZJXMFQ-ZHZULCJRSA-N	420.465	2.385	30	40	HEEB	
CC[C@H](C)[C@H](/N=C(\O)N1CC(O)=Nc2ccccc21)C(=O)N1CCC[C@H]1C(=O)O	13548208	YPHAYFLTWWLPTN-NUTKFTJISA-N	402.451	2.499	30	40	HEEB	biogenic
C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1	13802256	PDFXVHDGUILPGX-RGEXLXHISA-N	403.463	2.215	30	40	HEEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)o1	33498000	IMGHNCPIJIWLSV-GHIJENOOSA-N	418.387	2.260	30	40	HEEB	
C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(OC)ccc1OC	33648030	CMPCSKZEJRYDSY-UHFFFAOYSA-N	404.488	2.197	30	40	HEEB	
CCOC(=O)[C@H]1[C@@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)OCC)/C(=N\O)C[C@]1(C)O	100885118	ZNVQSMZKLSSQDP-ALBMOQAXSA-N	423.462	2.131	30	40	HEEB	
N#Cc1ccc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)nc1	1889146258	TUJKVQPGGCVYFE-UHFFFAOYSA-N	416.529	2.159	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(N(C)C)cc1	4168530	XMTUKCOKLQMUHG-VAWZGJIGSA-N	415.486	2.251	30	40	HEEB	
COc1ccc(OC)c(C2=NC(=N)S/C2=N\Nc2ccc(S(N)(=O)=O)cc2)c1	9283097	PAXZKWKBGHVOJP-PWRXJRFVSA-N	419.488	2.247	30	40	HEEB	
C=CCSc1nnc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)s1	223701125	NULVAVBLTMOXHK-UHFFFAOYSA-N	402.498	2.360	30	40	HEEB	
C=CCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1	4285739	XRZISWPAYQUIRO-INIZCTEOSA-N	420.560	2.259	30	40	HEEB	
COC(=O)C(OC)(OC)[C@H](c1ccccc1)[C@@H](C#N)S(=O)(=O)c1ccccc1	4568246	LYTRYNVUFFFQFT-QZTJIDSGSA-N	403.456	2.298	30	40	HEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2Cc1ccc(F)cc1	5208668	XHEBRUJHOUDBAV-AUEPDCJTSA-N	410.384	2.196	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	105349052	AIRUWYNQFSVULX-LIQSOMFISA-N	410.517	2.105	30	40	HEEB	
C#CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCN(C(=O)C(C)(C)C)C3)nn2c1C	257247785	JAMNKQYCTANYPF-QGZVFWFLSA-N	409.534	2.390	30	40	HEEB	
C[C@H]1c2nc(C(=O)NCc3ccccn3)cn2CCN1C(=O)c1cccc(C#N)c1	585096574	UCXNDMCZMAVWMU-HNNXBMFYSA-N	400.442	2.297	30	40	HEEB	
N#Cc1ccnc(OC[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)c1	1775970491	OKSIKVKQMFVXTJ-INIZCTEOSA-N	415.471	2.204	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	5516373	JKQLJCUTVNOPRJ-BFESSNOMSA-N	416.908	2.196	30	40	HEEB	
Cc1cc(=O)c(C(=O)NC2(C#N)CCOCC2)nn1-c1ccccc1C(F)(F)F	84072124	UDYGFNGSTAOQHM-UHFFFAOYSA-N	406.364	2.362	30	40	HEEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2C(=O)OCC)c1=O	51316051	JHMVZVHIVDTHEA-UHFFFAOYSA-N	407.426	2.165	30	40	HEEB	
Cc1c(C#N)c(NC(=O)CN2CC[S@](=O)C[C@@H]2C)n(-c2ccc(F)cc2)c1C	72308390	GBFSFWDZBMOWOY-CFJPQMKISA-N	402.495	2.496	30	40	HEEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	101316483	JCHGXFVVQCSPFO-KRCADRSESA-N	410.517	2.058	30	40	HEEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	222307436	ZEKGQEHRWPBNLZ-IZQPCWMYSA-N	403.232	2.247	30	40	HEEB	
COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@]12C=CC(=O)[C@@H]3c1c(O)ccc(O)c12	4962184	GBGWHBWKYRGXRK-CTMCQALVSA-N	405.450	2.484	30	40	HEEB	
NC(=S)N/N=C/c1cc(Br)ccc1OS(=O)(=O)c1ccccc1	8861528	MGONSCOOVPODPI-RQZCQDPDSA-N	414.306	2.384	30	40	HEEB	
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F	9014644	BRAIYFOCVMHTSA-IBOXJLQUSA-N	400.318	2.240	30	40	HEEB	
O=C(C[C@H]1NC(N/N=C/c2ccc(O)cc2)=NC1=O)Nc1cccc(C(F)(F)F)c1	71288543	ABMVVDSEJDVEQM-GQLBNTDBSA-N	419.363	2.218	30	40	HEEB	
CCOC(=O)NC1(N/C(=N/c2ccccc2)N2CCOCC2)Oc2ccccc2O1	5315613	KSBKLOVSXVPWAY-UHFFFAOYSA-N	412.446	2.425	30	40	HEEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCO	6810742	JSQPWABCHUADAO-QHCPKHFHSA-N	402.406	2.017	30	40	HEEB	
COc1cc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1OCC#N	7843136	OPEUHFJPPJRPEC-CSKARUKUSA-N	415.471	2.500	30	40	HEEB	
C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1ccccc1C#N	8282563	KFGKFHUMZOUIMR-SNVBAGLBSA-N	407.835	2.043	30	40	HEEB	
C=CCN(Cc1ccc(C(=O)NCCOC)cc1)S(=O)(=O)c1ccc(OC)cc1	224483917	PWAXQUDFGSRGQL-UHFFFAOYSA-N	418.515	2.448	30	40	HEEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	6658850	CPXXQVVSLVQVDT-IJWOGYJESA-N	409.316	2.241	30	40	HEEB	
Cc1ccc(NC(=O)C(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1Cl	206607706	NPPBMZFUAWEOCO-UHFFFAOYSA-N	412.881	2.281	30	40	HEEB	
NC1=NN(c2ccccc2)C(=O)/C1=N\Nc1cc([N+](=O)[O-])ccc1Br	18030496	YWUKMLLHEDOAOG-UYRXBGFRSA-N	403.196	2.444	30	40	HEEB	
COc1ccc2[nH]cc(CCN/C(=N\S(C)(=O)=O)Nc3nc(C)cc(C)n3)c2c1	18077309	KDESHVIPKCGRFS-UHFFFAOYSA-N	416.507	2.143	30	40	HEEB	
COc1cccc(-c2nc(Cn3c(=O)c(C#N)cn(C4CC4)c3=O)cs2)c1OC	40127912	FULDDLFUVSXICF-UHFFFAOYSA-N	410.455	2.406	30	40	HEEB	
CC(=O)[C@@](C#N)(CC(=O)N[C@H]1CCS(=O)(=O)C1)c1c(Cl)cccc1Cl	40155621	KQYKTESSYCWANR-ZBEGNZNMSA-N	403.287	2.037	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccccc2)cc1	102702489	FMKJZDGSFDEOEF-JBCNATCCSA-N	421.497	2.022	30	40	HEEB	
N#Cc1cnc(N2CCC(N3CC(=O)N(CC(F)(F)F)C3=O)CC2)c(Cl)c1	2298042701	DWONEVSHRBMQFA-UHFFFAOYSA-N	401.776	2.402	30	40	HEEB	
CCN(CC)c1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1	5867099	PVYHYSQGVAXJIF-RCCKNPSSSA-N	400.504	2.310	30	40	HEEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1	7238869	RYVNJMHOWBLYBT-UHFFFAOYSA-N	408.370	2.389	30	40	HEEB	
C=CCn1c(N2CCN(C(=S)NC)CC2)nc2sc3c(c2c1=O)CCCC3	12321252	AWALWLUIPBGSBX-UHFFFAOYSA-N	403.577	2.149	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2	1505185	VBFOIFRNIAYQEV-OAHLLOKOSA-N	410.430	2.193	30	40	HEEB	
C=C(C)C[C@@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]21O3	2095946	YVNOQYLCFXZBIS-PTGRRLNYSA-N	413.470	2.448	30	40	HEEB	biogenic
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1	5785987	KOFVGOBTYJNQHU-MGPUTAFESA-N	405.882	2.286	30	40	HEEB	
COCCN1C(=O)[C@@H](/C=N/N=C(c2ccccc2)c2ccccc2)C(=O)NC1=S	6785362	CQAGOUUWLGYKEQ-NIZGNDASSA-N	408.483	2.016	30	40	HEEB	
COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc(Br)c1OC(C)=O	27531923	LZZJXTBPQOJHRF-SDQBBNPISA-N	413.249	2.489	30	40	HEEB	
N#Cc1cc2cc3c(cc2nc1NCCNS(=O)(=O)c1ccc(F)cc1)OCO3	35312149	JRWUXAKYXQBSRX-UHFFFAOYSA-N	414.418	2.365	30	40	HEEB	
CO/N=[N+](\[O-])CC(=O)N1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21	100223261	FYDYGSXOWXQKFZ-UZYVYHOESA-N	410.839	2.363	30	40	HEEB	
Cc1ccc(-n2cc(C(=O)N3CCC(NC(=O)c4ccc(C#N)cc4)CC3)nn2)cc1	49405996	UVRWDKRNTBDWLS-UHFFFAOYSA-N	414.469	2.482	30	40	HEEB	
C#CCN1CCN(C(=O)CSc2nnc3c4ccccc4n(CCC)c3n2)CC1	72312956	SZFZJGMKJREOHS-UHFFFAOYSA-N	408.531	2.259	30	40	HEEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C/C(=O)c1cccc([N+](=O)[O-])c1)C(=O)O2	100820591	OIHRYGIABMIGAG-XNTDXEJSSA-N	402.384	2.486	30	40	HEEB	
CC1=CC(=O)/C(=C\Nc2ccc(C3(C)N4CC5(C)CN3CC(C)(C4)C5=O)cc2)C(=O)O1	1547201030	QNEICGRDJUKNHI-VCHYOVAHSA-N	421.497	2.411	30	40	HEEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)CC(=O)NC(C)(C)C)nc12	7316249	MGQUKDKTQSKNFR-UHFFFAOYSA-N	414.535	2.170	30	40	HEEB	
CC(C)(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	8974919	JRDZHZLBVCSWHI-IVMUMDBHSA-N	424.544	2.495	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(O)c(OC)c2)n2nnnc2N1	13123661	RIRHHQOTXQHHSN-GOSISDBHSA-N	421.413	2.021	30	40	HEEB	
C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1	15011529	RCEGSKICSKKXRB-ZVHZXABRSA-N	417.901	2.034	30	40	HEEB	
Cc1c(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc(C#N)cc1[N+](=O)[O-]	59384524	NNHCWOVQHAREMA-UHFFFAOYSA-N	404.430	2.334	30	40	HEEB	
Fc1ccc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)nc1	1889143326	BVUUTTFOACHGRJ-UHFFFAOYSA-N	409.509	2.427	30	40	HEEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1OC	4248258	NUVPCMQIJQTJMK-INIZCTEOSA-N	411.458	2.291	30	40	HEEB	
CC(C)(C)NC(=O)CCN(/N=C/c1ccncc1)C1=NS(=O)(=O)c2ccccc21	5837619	AZSNDEZIJQDPGR-HYARGMPZSA-N	413.503	2.171	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCC4)CC2)cc1	9645459	RTIAFOBMZSXUQS-UHFFFAOYSA-N	401.513	2.255	30	40	HEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c1	19973930	GNJIPCMTJTTYDE-IBGZPJMESA-N	412.442	2.199	30	40	HEEB	
C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(C)cc3Cl)c(=O)c21	49006589	JMSUTGCAJFBNPV-UHFFFAOYSA-N	404.879	2.469	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c(OC)c1	102748933	ZQQBTZWKXGRUQV-WOOAAIBNSA-N	411.458	2.082	30	40	HEEB	
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	5377346	LSBSXXISBAPAEN-ZWDLLYHKSA-N	410.517	2.453	30	40	HEEB	
COc1ccc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	5377392	KKOPDIIOAFGKME-FFCCVRBZSA-N	412.533	2.351	30	40	HEEB	
C=CCN1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2C[C@H]2CCCO2)CC1	20140774	XNHVCGDGGSNXDX-RTBURBONSA-N	402.930	2.399	30	40	HEEB	
CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1	32957360	UPZUYJXLLZGFEE-UHFFFAOYSA-N	420.429	2.165	30	40	HEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)C1CC1	101104071	HLXYXWUBZSTMIV-BLCHQYFCSA-N	415.334	2.461	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(N(C)C)cc2)Nc2nnnn21	1439983	CTZCGOZEFDIJQH-KRWDZBQOSA-N	404.430	2.173	30	40	HEEB	
C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCN(c2ncnc3c2cnn3C)CC1	14196466	HTKAFUPDRUTERP-ZDUSSCGKSA-N	424.896	2.038	30	40	HEEB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cc2)C1	6383322	RPDYUBYWIGWREC-STQMWFEESA-N	412.475	2.072	30	40	HEEB	
C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(Br)cc2)C1=O	12793662	ZGYUAAYQQDJNEY-SFHVURJKSA-N	406.280	2.417	30	40	HEEB	
CC(C)Cn1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1N1CCOCC1	39982463	JULYMVHLSOAIJP-DNVCBOLYSA-N	408.572	2.306	30	40	HEEB	
Cc1nnc(N2CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)c(C#N)c1C	58159965	OGZDGCDUWDZWRH-UHFFFAOYSA-N	405.911	2.438	30	40	HEEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319243	ZZYQEJQLRAHGMG-SFEXGQDGSA-N	420.560	2.356	30	40	HEEB	
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225083006	DPGKINAKQLBFSQ-UHFFFAOYSA-N	403.416	2.338	30	40	HEEB	
N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)N3CC(F)(F)C3)cs2)n1	585294886	VWNHPMHEXXLNSX-ZDUSSCGKSA-N	405.434	2.428	30	40	HEEB	
COc1cc(/C=C/C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)ccc1OCC#N	9539996	QZFZOZMCZBTCFJ-QPJJXVBHSA-N	424.409	2.199	30	40	HEEB	
C=CCNC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O	56949942	MCWOPJXSQGKOAH-UHFFFAOYSA-N	417.893	2.296	30	40	HEEB	
COC(=O)/C=C/c1ccc(N2CCN(c3nnc(C)c(C)c3C#N)CC2)c([N+](=O)[O-])c1	58171337	OUOLJYFJASUYSW-FNORWQNLSA-N	422.445	2.386	30	40	HEEB	
C[C@@H](O)C(=O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12	100063017	AEKOKNWQDFKVGO-CXQAFRFHSA-N	418.486	2.021	30	40	HEEB	biogenic,in-vitro
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2c(C)noc2C)CC1	32911792	JYLSMOXKCGSQLR-INIZCTEOSA-N	420.473	2.337	30	40	HEEB	
CCOc1cc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)ccc1O	4046475	SFUYHZVMEHPOAU-AZCDICLMSA-N	418.453	2.402	30	40	HEEB	biogenic
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccn2)cc1	13127438	CLDDGNXOTYBOHN-LJQANCHMSA-N	412.442	2.068	30	40	HEEB	
CS[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716427	PLMYWWATJWLMHU-ORAYPTAESA-N	420.443	2.259	30	40	HEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	101308826	GMOSTIOZGWZRLK-AAGTZJIKSA-N	409.316	2.241	30	40	HEEB	
O=[N+]([O-])c1ccc(N/N=C\c2cc(I)c(O)cc2O)nc1	408751121	WTJAMRITKSMABI-WCSRMQSCSA-N	400.132	2.452	30	40	HEEB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1sccc1C#N	3362315	FEYWIUWGSDGSIB-INIZCTEOSA-N	421.500	2.105	30	40	HEEB	
C/C(=N\OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccs1	9090329	IHHONRMNHOWQMR-XSFVSMFZSA-N	423.516	2.148	30	40	HEEB	
COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	17856922	FKEMSVVLGAYSFN-RPHIFESESA-N	400.909	2.360	30	40	HEEB	
C#CCOc1cc(Br)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	59139600	GVGZCGBKCUSVBK-UHFFFAOYSA-N	423.288	2.068	30	40	HEEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	101316481	JCHGXFVVQCSPFO-HZXHBTMASA-N	410.517	2.058	30	40	HEEB	
CCc1nnc(S)n1/N=C/c1cc(I)c(O)c([N+](=O)[O-])c1	408875363	DVIQGOODODTIJY-WLRTZDKTSA-N	419.204	2.230	30	40	HEEB	
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](CC(=O)NCc3ccccn3)C2)c1	585095933	UNHSUPUZRDEBIV-FQEVSTJZSA-N	400.442	2.053	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2C[C@H]3CCC[C@@]3(COc3ncc(F)cn3)C2)cc1	1888890855	JPHMGACZYIUGRH-BEFAXECRSA-N	402.451	2.357	30	40	HEEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(I)o1)C31CC1	714468	IGDMRORWPZKYBQ-IZFZAKTQSA-N	408.195	2.415	30	40	HEEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21	1261520	IDZBBSQBMUIUBG-JOCHJYFZSA-N	412.442	2.058	30	40	HEEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1c(Cl)cccc1Cl	13687281	POAIFUZSQFEZSJ-ZWTYJZORSA-N	406.316	2.444	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)[C@@H]1CCCO1	15894449	JZKSOGPAQKMPAQ-WMEAHMGQSA-N	400.909	2.120	30	40	HEEB	
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)[C@@H]2CCCO2)C1	19014190	VICDGQJYUXESGK-WIOPSUGQSA-N	417.509	2.438	30	40	HEEB	
COc1ccc(CNC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OC	28961002	HFTRKZHCXQULHO-UHFFFAOYSA-N	422.529	2.400	30	40	HEEB	
N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)CC2)cc1	23437958	QTBDQCKZHOLNKK-LJQANCHMSA-N	406.461	2.395	30	40	HEEB	
N#Cc1ccccc1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	25401898	WAODSKKSLGBEOP-UHFFFAOYSA-N	413.499	2.226	30	40	HEEB	
CCCCc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	100937053	MLRGMWLXNGUCAH-BSMWSGRKSA-N	424.544	2.495	30	40	HEEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319245	ZZYQEJQLRAHGMG-OOADYSHXSA-N	420.560	2.356	30	40	HEEB	
COC(=O)[C@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl	409407646	VDDQMUGBHLWIJT-KMNSEVKQSA-N	402.834	2.421	30	40	HEEB	
COc1cc(/C=N/NC(=N)c2nonc2N)ccc1OC(=O)c1ccc(Cl)cc1	2207285	CXDZUGZOXLLZJE-LSFURLLWSA-N	414.809	2.482	30	40	HEEB	
N#Cc1c(N2CCOCC2)nc(N2CCOCC2)c2c1CCN(Cc1ccccc1)C2	19313101	OXJHWJNXLNBXBW-UHFFFAOYSA-N	419.529	2.185	30	40	HEEB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1	20237172	LNLFYPIIEPFGDH-UHFFFAOYSA-N	403.460	2.175	30	40	HEEB	
C=CCn1c(S[C@@H](C)C(=O)N2CCOCC2)nnc1-c1ccc([N+](=O)[O-])cc1	32945153	PPIIFVWAVLAKIC-ZDUSSCGKSA-N	403.464	2.379	30	40	HEEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N(c2ccccc2F)C1=O	408531015	GHIVVGLKMUREDW-NSHDSACASA-N	400.322	2.344	30	40	HEEB	
O=C(O)/C=C/C(=O)Nc1ccccc1C#Cc1ccccc1NC(=O)/C=C/C(=O)O	4681191	CFCLGBXKXAJTNN-PHEQNACWSA-N	404.378	2.245	30	40	HEEB	
COC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2Cl)N=C(S)NC(=O)[C@@H]1C#N	6384934	KRZVWEJSKCGCNI-VFZGTOFNSA-N	400.243	2.033	30	40	HEEB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(C#N)cc1)n2CCC	6509605	JDSXVWMXGNFNGT-UHFFFAOYSA-N	409.446	2.325	30	40	HEEB	
Cc1ccc(-n2nc(C)c(NC(=O)Cn3cc([N+](=O)[O-])cc(C#N)c3=O)c2C)cc1	12981349	OBWMTQLMIHVIJL-UHFFFAOYSA-N	406.402	2.378	30	40	HEEB	
N#Cc1ccc(N2CCC(C(=O)OCCCn3c(=O)[nH]c4ccccc43)CC2)nc1	32873879	CXKHMHFGYSDLMA-UHFFFAOYSA-N	405.458	2.446	30	40	HEEB	
CS(=O)(=O)/N=C1\C=C(Br)C(=O)C(Br)=C1Br	35686182	HYAHOVRVEAJYTR-NYYWCZLTSA-N	421.892	2.250	30	40	HEEB	
Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)o2)c1C	72292292	ASGRZYKIQFUCQF-UHFFFAOYSA-N	413.459	2.456	30	40	HEEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc([N+](=O)[O-])cc1	11692243	PJOWHBWUVIKUTR-IBUCALKDSA-N	403.398	2.206	30	40	HEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(O)cc1)n2Cc1ccccc1Cl	12558803	RXBULKRMSIKJJF-LSHDLFTRSA-N	424.848	2.277	30	40	HEEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317005	UZQHIXTVVPGLSG-BFHZPYKDSA-N	424.544	2.278	30	40	HEEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl	5536366	QUMMMLKCJGUHIZ-PIGZYNQJSA-N	400.884	2.343	30	40	HEEB	
CC1(C)NC(=O)N(CCCC(=O)NC2(C#Cc3nccs3)CCCCC2)C1=O	12220912	NIAABQKZUGTRPE-UHFFFAOYSA-N	402.520	2.424	30	40	HEEB	
COc1ccccc1NC(=O)C(=O)[C@@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	17213224	RUTCBXJQCJIAAL-MRXNPFEDSA-N	411.330	2.072	30	40	HEEB	
N#CC1(NC(=O)CN2CCC(NS(=O)(=O)c3ccccc3)CC2)CCCCCC1	25053469	HGLJEZWWIHLDGD-UHFFFAOYSA-N	418.563	2.162	30	40	HEEB	
Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccccn1	2251056	DYTGPNDYDRKHRT-ZXGJNYTGSA-N	415.457	2.353	30	40	HEEB	
O=[N+]([O-])c1cc(/C=N/n2c(S)nnc2-c2ccccn2)ccc1N1CCOCC1	9613558	CGZIKRJPASPYGW-UDWIEESQSA-N	411.447	2.256	30	40	HEEB	
COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	17885253	FKEMSVVLGAYSFN-JSYSADPWSA-N	400.909	2.360	30	40	HEEB	
COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)c1	22468274	RBNFQZDATBAAIL-STZFKDTASA-N	410.470	2.127	30	40	HEEB	biogenic
CC1=C[C@@H]2[C@@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@@]4(OC(=O)C(C)C)C[C@H](C)[C@@]23O)C1=O	103875890	QSTFRCUXCBXJAW-SYVMPBITSA-N	418.530	2.166	30	40	HEEB	
C=CCNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N	3366608	CDFOBQUHEUSFHZ-UHFFFAOYSA-N	401.279	2.070	30	40	HEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@](C)(C#N)C3CC3)nnc12	3442427	FWFVCNHQGLUBCQ-HXUWFJFHSA-N	408.487	2.131	30	40	HEEB	
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)[C@H]2CCCO2)C1	19014196	VICDGQJYUXESGK-RDGATRHJSA-N	417.509	2.438	30	40	HEEB	
Cc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	5516530	DUFXVANAMDMKCT-FXDIGPMBSA-N	410.517	2.160	30	40	HEEB	
Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	10452610	WMKPMMGMNIXVSW-UHFFFAOYSA-N	413.499	2.169	30	40	HEEB	
Cc1oc(C(=O)NCCNc2cccc(F)c2C#N)cc1S(=O)(=O)N1CCCC1	40154784	DJMKODRHBRQFDI-UHFFFAOYSA-N	420.466	2.225	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1	102753314	ZEPUOTRWAHUCCI-WOOAAIBNSA-N	420.473	2.140	30	40	HEEB	
COc1ccc(CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1F	9222571	QZUULTMYFHGZLT-JOCHJYFZSA-N	424.432	2.132	30	40	HEEB	
COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1O[C@H](C)C(=O)O	409405241	NSGPPFOZQFMTAP-OWWRBYITSA-N	418.833	2.342	30	40	HEEB	
CCCCN(C(=O)c1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	6509452	VFWKOSZWCBIVFM-UHFFFAOYSA-N	417.469	2.486	30	40	HEEB	
COc1cc(/C=N/NC(=S)NC[C@@H]2CCCO2)ccc1OC(=O)c1ccco1	7785402	GAIXPAFXMXQTSD-FVUPAENESA-N	403.460	2.484	30	40	HEEB	
C=C(C)C(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@H]1C(=O)[C@@H](OC(=O)C(=C)C)[C@]2(C)[C@]12CO2	5648824	SZEKGWWGLUIOFE-CNLSUVNCSA-N	416.470	2.446	30	40	HEEB	
COc1cc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(C(C)(C)C)C(=O)[C@@H]45)[C@H]23)ccc1OCC#N	9449587	MZJRTPLDRLNOFX-GOPHKZMVSA-N	423.469	2.366	30	40	HEEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O)C31CC1	13590391	UZMGNAUDPZRCIU-DACJAWHQSA-N	403.232	2.391	30	40	HEEB	
COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)c1ccccc1	34359949	VHQQUQWNCVWPDS-AEFFLSMTSA-N	403.456	2.157	30	40	HEEB	
O=C1N/C(=N\N=C2\NC(=O)[C@H](CC(=O)c3ccc4c(c3)CCCC4)S2)CS1	9914750	AIVNVINPMSAWAC-AWEZNQCLSA-N	402.501	2.496	30	40	HEEB	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1	14186226	GFODCOAMQKWFGE-LSDHHAIUSA-N	415.471	2.104	30	40	HEEB	
O=C1C2=C(Nc3[nH]c(N4CCOCC4)nc(=O)c3[C@H]2c2cccnc2)c2ccccc21	40382603	QPKGUYWISTULMQ-INIZCTEOSA-N	413.437	2.167	30	40	HEEB	
C=CCNC(=O)Cn1c(=O)c2oc3ccccc3c2n(Cc2cccc(F)c2)c1=O	49402450	NSTNLOZDRWVCSU-UHFFFAOYSA-N	407.401	2.399	30	40	HEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(-c2cccnc2)on1	40128869	OEWFWFXBFFWKPK-UHFFFAOYSA-N	411.443	2.460	30	40	HEEB	
O=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)c1cc(O)nc(O)n1	408718016	BVZQFSHONMVKHW-UHFFFAOYSA-N	407.227	2.281	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	5489338	VNYJXKZCQPWSMU-BFESSNOMSA-N	416.908	2.196	30	40	HEEB	
COc1cc(/C=N/n2c(O)nc3c([nH]c4ccccc43)c2=O)cc(OC)c1OC(C)=O	8743633	MZTUZTJPCLVCGC-LSHDLFTRSA-N	422.397	2.408	30	40	HEEB	
CC(C)n1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	12558725	PHKBZMXVIJFRAE-QGMBQPNBSA-N	405.256	2.213	30	40	HEEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)NCc1ccccc1OC	12789862	OSXNQGBFXHFPEX-QHCPKHFHSA-N	405.454	2.477	30	40	HEEB	
O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)NCc1ccco1	19855773	CMSQMJRSNXRNAX-LPYMAVHISA-N	413.455	2.287	30	40	HEEB	
C=CCn1c(=O)c(CCC(=O)N2CCN(C)CC2)nc2cc(C(F)(F)F)ccc21	20573587	FWRPSLXTZWLWHQ-UHFFFAOYSA-N	408.424	2.308	30	40	HEEB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCC#Cc1cccc(C(F)(F)F)c1	22476665	QROSFJXLJDGEGZ-UHFFFAOYSA-N	404.344	2.332	30	40	HEEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCO)ccc1O	102858491	MEHHZVOUEKKEBV-HVESIFNPSA-N	403.818	2.468	30	40	HEEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	9487198	HCZLFVSLOQCRIH-YDGRJCAWSA-N	403.407	2.220	30	40	HEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1	13690445	GALMACUIZDIDHL-GOSISDBHSA-N	400.454	2.316	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccncc1	20219567	LMDTYSHKZVLQDJ-FQEVSTJZSA-N	407.470	2.382	30	40	HEEB	
C=CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1	35392504	XQGRXIUDPNEPCV-JOCHJYFZSA-N	406.530	2.270	30	40	HEEB	
CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2nc3c(cc2C#N)CCC3)CC1	1888941748	PBUJIRHTCIOLHV-UHFFFAOYSA-N	421.526	2.492	30	40	HEEB	
C=CCn1c(SCC(=O)NC(=O)NCCC)nnc1[C@H]1COc2ccccc2O1	4936651	WZPSDMZKQZLMPM-OAHLLOKOSA-N	417.491	2.305	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3cccs3)CC2)cc1	12756630	XPZAPENWOUFHQJ-UHFFFAOYSA-N	403.529	2.379	30	40	HEEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1	13721657	YTPPOJQMBRBIEL-HXUWFJFHSA-N	424.501	2.327	30	40	HEEB	
N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(C(N)=O)cc2)[nH]c1=O	31619889	CMBYIQBMZQPPBR-UHFFFAOYSA-N	405.439	2.138	30	40	HEEB	
N#Cc1ccc(COC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)c(F)c1	32860311	XDVOBPAXVYKYIR-KRWDZBQOSA-N	413.430	2.354	30	40	HEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccco1	102928753	FVHKAOFVHCPMJA-WOOAAIBNSA-N	412.442	2.424	30	40	HEEB	
CCOC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c1	408535967	PHFXXJYCRFWVHH-OAHLLOKOSA-N	409.398	2.473	30	40	HEEB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O	408549708	XKNUXYITRXHYDI-RQZCQDPDSA-N	421.409	2.212	30	40	HEEB	
CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@](C#N)(C(C)=O)[C@@H]2C=CC(C(N)=O)=CN12	585162731	RXTXVPRYKCKJIH-RYLXDESZSA-N	413.861	2.077	30	40	HEEB	
S=C(N/N=C/c1cccc(I)c1)N[C@H]1CN2CCC1CC2	1657163	QULKJIHFOQCTDU-VEJKBTLKSA-N	414.316	2.183	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1	102738219	SPONDNTYMHPFLX-SELCWUDQSA-N	409.446	2.338	30	40	HEEB	
C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(N)=O)c(OCC)c2)N(C)C1=S	2798797	RQMVJLYSVXRZKX-MDWZMJQESA-N	409.895	2.189	30	40	HEEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1	4039301	MAMOXQWWQNHBGJ-LJQANCHMSA-N	405.458	2.178	30	40	HEEB	
O=C(C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O)Nc1ccc(F)cc1	5650257	OUWQODJRILCYGJ-CQSZACIVSA-N	411.418	2.098	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	9375315	LFSPWNNGPAUFEZ-MRXNPFEDSA-N	413.342	2.074	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1OC	20229404	HRHMGHORAZOLOQ-IBGZPJMESA-N	411.458	2.239	30	40	HEEB	
CCc1nn2c(nnc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccc(F)cc1	40391733	FHWXCYRKJFLHFO-CQSZACIVSA-N	413.434	2.363	30	40	HEEB	
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224806398	MWYJNMZANUBHSC-UHFFFAOYSA-N	404.444	2.138	30	40	HEEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)OC(C)C	409352561	ZQXPKDXXOBFXAW-UHFFFAOYSA-N	411.414	2.323	30	40	HEEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(OC)cc3)cc2C1=O	8302999	AEKYUBQTPLGDDM-UHFFFAOYSA-N	407.426	2.188	30	40	HEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	95481045	MLIRYUCBHVFGJI-YPLHQEGJSA-N	409.316	2.241	30	40	HEEB	
N#Cc1ccccc1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	3523816	DLIPORYWQXGPTF-UHFFFAOYSA-N	404.419	2.075	30	40	HEEB	
CCOC(=O)c1sc(NC(=O)/C(=N\Nc2ccccc2C(=O)O)C(C)=O)nc1C	8385728	KPRLEFGIWUJYAF-XKZIYDEJSA-N	418.431	2.322	30	40	HEEB	
C=CCN1C[C@H](C(=O)NC2(C#Cc3ccc(NC(C)=O)nc3)CCCCC2)CC1=O	12219568	WKMKWTXVOBNZKA-LJQANCHMSA-N	408.502	2.245	30	40	HEEB	
CC(C)Cn1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1N1CCOCC1	39982458	JULYMVHLSOAIJP-KXBFYZLASA-N	408.572	2.306	30	40	HEEB	
CNC(=O)c1ccc(CN(C)CC(=O)Nc2c(C#N)cnn2-c2ccccc2)cc1	48302682	BSSKTMCSHHJIGE-UHFFFAOYSA-N	402.458	2.174	30	40	HEEB	
CN1/C(=C\C(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)C(C)(C)c2ccccc21	83817819	TUGWIOXNVGOYEJ-JWDQFBDLSA-N	422.481	2.361	30	40	HEEB	
COC(=O)c1sccc1S(=O)(=O)N1CCC(Oc2ncccc2C#N)CC1	96102893	PEQPPQGNFTZNRC-UHFFFAOYSA-N	407.473	2.033	30	40	HEEB	
CC(C)Nc1nc2c(c(NC3CC3)n1)CN(S(=O)(=O)c1ccc(C#N)cc1)CC2	96254183	NHDKHVYWDYCJGV-UHFFFAOYSA-N	412.519	2.490	30	40	HEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)o1	102891524	NIPSMKJHVPTSQT-LFVOPCPISA-N	411.458	2.127	30	40	HEEB	
CCOC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl	409401046	ABFBDZZIBZTTLI-DSIZOQBWSA-N	402.834	2.423	30	40	HEEB	
C=C(C)CN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(CC(=C)C)c(=O)n1C	4316689	OUGSCEBJIIFMOA-UHFFFAOYSA-N	404.474	2.273	30	40	HEEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1	5004714	CTGSZKNLORWSMQ-HMDCTGQHSA-N	414.476	2.097	30	40	HEEB	
Cc1c(N/N=C(\C(N)=O)c2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C	5535850	WESASTNNOCPTGE-JJIBRWJFSA-N	406.471	2.396	30	40	HEEB	
C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	6909800	IGGAUWFUPBFJET-LBPRGKRZSA-N	409.537	2.142	30	40	HEEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	8993492	FEMOJASYVQWWLF-YUMLTWSLSA-N	407.517	2.381	30	40	HEEB	
N#Cc1ccsc1NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	7717927	LHKCEVQRIAAZGI-UHFFFAOYSA-N	400.485	2.419	30	40	HEEB	
CCOC(=O)C[N+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	103837003	IAGRKTUXHGCZJR-YKMFPEOQSA-N	421.517	2.170	30	40	HEEB	
N#Cc1cc(S(=O)(=O)N2CCO[C@@]3(CCCC[C@@H]3N3CCCC3)C2)ccc1F	306135553	OURIXVKILVSDIA-PMACEKPBSA-N	407.511	2.495	30	40	HEEB	
CCOC(=O)c1[nH]cnc1/N=C1\S/C(=C\C(=O)OC)C(=O)N1c1ccccc1	4817894	WHFGLUPIZLGLSC-LPRUQQNVSA-N	400.416	2.411	30	40	HEEB	
CCc1cccc(CC)c1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	9266804	UZQHIXTVVPGLSG-QSGFHZNJSA-N	424.544	2.278	30	40	HEEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO	9562967	AICVNIIKTOXGDJ-UHFFFAOYSA-N	418.793	2.320	30	40	HEEB	
CCOc1ccc(S(=O)(=O)N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)cc1	33707280	AIOGLQGMWXKIAI-MNDPQUGUSA-N	412.464	2.084	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245229455	YFEZECGXTFWDPY-IFRZYVJHSA-N	420.556	2.351	30	40	HEEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc1Cl	409210787	LHEWWZYNFGBVGM-GDNBJRDFSA-N	408.863	2.151	30	40	HEEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	6659783	QZVYFFIFPJDNMQ-PDXPXHEVSA-N	409.316	2.241	30	40	HEEB	
C=CCn1c(S[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1	7633832	ROTZKZHOIYFCTB-HIFRSBDPSA-N	412.581	2.296	30	40	HEEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)c(OC)c1	9380576	WUQRSTULLQPQMW-HXUWFJFHSA-N	424.453	2.418	30	40	HEEB	
C=CCN(CC=C)C(=O)COC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1	20792554	CJRDOMCXUSTESI-UHFFFAOYSA-N	417.447	2.232	30	40	HEEB	
C[C@H](NC(=O)c1ccccc1)C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N	33021710	ZGMTYXFOTAPCML-INIZCTEOSA-N	416.485	2.193	30	40	HEEB	
C=CCc1cc(OCC)ccc1OS(=O)(=O)c1ccc(S(=O)(=O)NC)cc1	58202959	CNPCDHAWEDZFRQ-UHFFFAOYSA-N	411.501	2.490	30	40	HEEB	
C=CCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(S(N)(=O)=O)ccc21	100874655	ZQEWZWBRJWIHIF-VZCXRCSSSA-N	415.496	2.480	30	40	HEEB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2C#N)c1	3284999	XRFVGTSEPZMANC-UHFFFAOYSA-N	421.862	2.257	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	101310876	NDXJOZLVYZKSRJ-ZNWLFMFGSA-N	402.497	2.367	30	40	HEEB	
C=CCN1CCN(C(=O)CNC(C)=O)[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O	257211543	BZHPLPKCVBLECA-QFIPXVFZSA-N	405.498	2.258	30	40	HEEB	
C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704992	WRXIQUCBQUZJKH-CQSZACIVSA-N	415.471	2.317	30	40	HEEB	
C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1ccc(C#N)cc1	12876272	QAZOGLKOGVEZRS-JTQLQIEISA-N	407.835	2.043	30	40	HEEB	
C/N=C1\O[C@@]2(c3ccccc3)C3=C(O/C(=N/C)N2C)C(=O)O[C@]3(c2ccccc2)N1C	104225994	RZOAUVQGDQHZBJ-DJRFCHESSA-N	418.453	2.399	30	40	HEEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1	408803719	SOYSZNBNKOVRHR-QGOAFFKASA-N	404.378	2.152	30	40	HEEB	
CN1CCN(CC#CCOC2CCN(c3ccncc3Br)CC2)CC1	1889101156	DJXDJFCIGUOVEJ-UHFFFAOYSA-N	407.356	2.080	30	40	HEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@]12C(=O)N(C)c1ccccc12	9557129	OBMNRMOUUSIOFD-QHCPKHFHSA-N	424.428	2.489	30	40	HEEB	
Cc1cc(C)n(CCNS(=O)(=O)c2ccc(Br)cc2)c(=O)c1C#N	12322891	WYKPTONMHOLBAT-UHFFFAOYSA-N	410.293	2.078	30	40	HEEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1	5323572	KLPLRHOHCVEVGV-PDXPXHEVSA-N	409.316	2.241	30	40	HEEB	
C=CCSc1nnc(NC(=O)c2nc(S(=O)(=O)CC)ncc2Cl)s1	8868066	ZRLKXEHBIHZRRI-UHFFFAOYSA-N	405.914	2.306	30	40	HEEB	
N#Cc1ccccc1-c1ccc(CN2CCN(C(=O)CN3CCOCC3)CC2)cc1	23630861	KSYJGKLUPUNKNH-UHFFFAOYSA-N	404.514	2.202	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	5516374	JKQLJCUTVNOPRJ-VHLXVWNNSA-N	416.908	2.196	30	40	HEEB	
Cc1nc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)c(C#N)c(C)c1C	8529202	CASLUNWOWQKEIE-UHFFFAOYSA-N	400.504	2.159	30	40	HEEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	9450545	CPHOCKDEGAQCIH-ZGNYSXHWSA-N	419.406	2.100	30	40	HEEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1	20233552	PHLUAIOKQVKVMZ-CPNJWEJPSA-N	404.448	2.052	30	40	HEEB	
O=C1C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(CCO)CC2)C(=O)c2ccccc21	59490092	XSYGBNAKHRRPAU-UHFFFAOYSA-N	407.426	2.172	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	102658429	AIRUWYNQFSVULX-WGTZNWQFSA-N	410.517	2.105	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	118917822	SYWHXTATXSMDSB-BLONLQRCSA-N	422.493	2.445	30	40	HEEB	
N=C(N/N=C/c1ccc(O)cc1)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	4100071	MCGRXWIRNHOURY-IXJMWADBSA-N	413.415	2.224	30	40	HEEB	
CN(C)C(=O)COc1ccccc1C(=O)OCC(=O)N(CCC#N)c1ccccc1	17835129	YFGRPGCNSREJRO-UHFFFAOYSA-N	409.442	2.257	30	40	HEEB	
C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC)c(OC)c3)no2)c1=O	38652772	XNOPLQMDUWATIL-UHFFFAOYSA-N	420.425	2.465	30	40	HEEB	
CC1=C[C@@H]2[C@@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@@]4(OC(=O)C(C)C)C[C@@H](C)[C@@]23O)C1=O	103875886	QSTFRCUXCBXJAW-HAMIXAJWSA-N	418.530	2.166	30	40	HEEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc(Cl)c1OCC(=O)O	169690769	XGVOVZFIRCEVMS-WDBIZFBBSA-N	418.833	2.343	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCCc2cccs2)CC1	12997453	QVCABMGYRFLCCI-UHFFFAOYSA-N	403.529	2.379	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccc(O)cc2)[C@H](c2ccccc2OC)N2NN=NC2=N1	15080770	IAMNPZCQQHGFTA-KRWDZBQOSA-N	407.386	2.309	30	40	HEEB	
C[C@H](O)C(=O)/C=C/C=C/C(=O)O[C@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12	35465046	AEKOKNWQDFKVGO-YBGZQCNHSA-N	418.486	2.021	30	40	HEEB	biogenic,in-vitro
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC	9313150	BCSBRPFNYIXNED-HXUWFJFHSA-N	424.453	2.418	30	40	HEEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)C[C@@H]3CCS(=O)(=O)C3)CCCCC2)cn1	12219576	FQXQOZFRQDQWHC-SFHVURJKSA-N	417.531	2.035	30	40	HEEB	
CN(C)CCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1cc(Cl)ccc1C#N	58224534	YYRPUWCUUMEOML-UHFFFAOYSA-N	401.916	2.106	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(C(=O)OC)cc2)N2NN=NC2=N1	2486344	UVAZNMHGXJBZOV-QGZVFWFLSA-N	419.397	2.381	30	40	HEEB	
C=CCN1/C(=N/C(=O)Cc2c(F)cccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21	5267039	HBOUIFAPXPJQTM-SZFSDLTGSA-N	402.900	2.305	30	40	HEEB	
COC(=O)[C@@]1(CC(=O)c2cc(Cl)ccc2Cl)N=C(S)NC(=O)[C@H]1C#N	6384899	VQCYNLLMUDGJHG-PSLIRLAXSA-N	400.243	2.033	30	40	HEEB	
Cc1[nH]c2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12752235	PIZNVSHDIQIEGX-UHFFFAOYSA-N	408.483	2.495	30	40	HEEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2C1=O	18219676	CTCKJTRNJQPDRR-INIZCTEOSA-N	419.412	2.487	30	40	HEEB	
C#CCNC(=O)c1sc2nc3n(c(=O)c2c1C)CCN(Cc1ccccc1)CC3	19565181	BNZDWNQEUFOSDG-UHFFFAOYSA-N	406.511	2.188	30	40	HEEB	
Cc1c(C#N)c2nc3ccccc3n2c(=O)/c1=C/N1CCN(c2ccc(F)cc2)CC1	102480077	CZZCFINKYWCMIW-HMMYKYKNSA-N	413.456	2.446	30	40	HEEB	
C/C(=N\Nc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)c1ccccc1O	408725443	GNAWWMOIUHXHEV-CVKSISIWSA-N	405.462	2.415	30	40	HEEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	6658867	XWRRBLYOSOBOPC-YDGRJCAWSA-N	403.407	2.220	30	40	HEEB	
CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)NCCNc2cccc(F)c2C#N)C1	58315377	WVFBHNVANQPKEF-HXUWFJFHSA-N	423.448	2.423	30	40	HEEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1	409017453	WTFXRWKDJZVYSN-CPNJWEJPSA-N	404.448	2.052	30	40	HEEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12C(=O)N(CC=C)c1ccccc12	1812928	BTULHOGIVFOYGA-QHCPKHFHSA-N	424.453	2.224	30	40	HEEB	
CCOC(=O)NC(=O)C(/C=N/OCc1ccc(Cl)cc1)C(=O)NC(=O)OCC	4073373	ITQVWRRDFFUBCN-DJKKODMXSA-N	413.814	2.004	30	40	HEEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl	5536375	QUMMMLKCJGUHIZ-GTNSWQLSSA-N	400.884	2.343	30	40	HEEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCC(c4ccccc4)=N3)cc2C1=O	6904848	WCHLVUCKWWUNOB-UHFFFAOYSA-N	417.421	2.262	30	40	HEEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NCCN3CCOCC3)c(=O)oc2c1	20589711	DHXAVWIWCHLBAJ-UHFFFAOYSA-N	414.502	2.437	30	40	HEEB	
COc1ccccc1/C=C1\Oc2c(CN3CCN(CCO)CC3)c(O)cc(C)c2C1=O	20590598	ORHKCYAKEHKGPY-STZFKDTASA-N	424.497	2.435	30	40	HEEB	
C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCOCC2)cc1	98053664	QHSQQISXNHFTSO-XMHGGMMESA-N	404.448	2.452	30	40	HEEB	
COc1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316301	FKEMSVVLGAYSFN-IYVCPAFWSA-N	400.909	2.360	30	40	HEEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/Cc1ccccn1	408538038	YPFCEIITXGVBHE-FVOVHSBVSA-N	401.220	2.314	30	40	HEEB	
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O	4954750	CFKUCRHLHDXMNR-LJQANCHMSA-N	420.416	2.398	30	40	HEEB	
C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCN(c2ncnc3c2cnn3C)CC1	14196465	HTKAFUPDRUTERP-CYBMUJFWSA-N	424.896	2.038	30	40	HEEB	
Cc1oc(NC(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)c(C#N)c1C	21331349	MONXGHZEJVSFML-UHFFFAOYSA-N	421.356	2.281	30	40	HEEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)cc1	102749634	TXZAOVYBDCEXIO-LFVOPCPISA-N	412.490	2.029	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	5302785	NDXJOZLVYZKSRJ-YTLYVFJMSA-N	402.497	2.367	30	40	HEEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1N	3605457	WNYQMUZLDJDDAI-QGZVFWFLSA-N	408.915	2.371	30	40	HEEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)CN1C(=O)c2ccccc2C1=O	5489408	UIEUIVZDPUJBOB-ODLFYWEKSA-N	404.422	2.200	30	40	HEEB	
COc1cccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1	13724222	AISDZLJYXFODAM-IBGZPJMESA-N	410.474	2.242	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1cccc([N+](=O)[O-])c1	15920474	RYXJYPORALYOKQ-IKVWTGGYSA-N	417.414	2.093	30	40	HEEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)s1	225250174	XIRWFCJPNBQZIV-UHFFFAOYSA-N	414.534	2.230	30	40	HEEB	
Cc1ccc(-n2c(CNC(=O)c3cccs3)nnc2SCC(=O)NO)cc1	4270219	PCZUXLGWCQPEEQ-UHFFFAOYSA-N	403.489	2.165	30	40	HEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(F)c1	13732123	JQVOYVRJJMDXST-GOSISDBHSA-N	400.454	2.316	30	40	HEEB	
N#Cc1c(CCCNC(=O)c2ccc3c(c2)OCCO3)nn(-c2ccccc2)c1N	32827941	OVTIVLXQLNOCLB-UHFFFAOYSA-N	403.442	2.460	30	40	HEEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	5377352	LSBSXXISBAPAEN-PCXBOJNVSA-N	410.517	2.453	30	40	HEEB	
N#Cc1c(CCCNC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)n[nH]c1N	8724501	PWDRVMWLIMZKDP-UHFFFAOYSA-N	415.457	2.453	30	40	HEEB	
C[C@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)[C@H]4CCCO4)CC3)c2C#N)C1	17090822	OXEBWASXVGDIDB-WMLDXEAASA-N	416.547	2.006	30	40	HEEB	
N#CCc1ccc(NC(=O)COC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1	17152707	LKQCOEPRDYZRGY-UHFFFAOYSA-N	416.393	2.391	30	40	HEEB	
COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409408301	XLLJKGMUGHKZEB-LWWSYDQCSA-N	422.222	2.441	30	40	HEEB	
O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1	2067500	HIXLVIYUNWRYIL-UEKAYLGTSA-N	424.465	2.328	30	40	HEEB	
COc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)N2CCOCC2)c1	3525828	AEUXSCRBZOGPGI-CPNJWEJPSA-N	405.432	2.375	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1OC	20219532	OIMKABKKOOZTSM-IBGZPJMESA-N	411.458	2.239	30	40	HEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1	32503613	ZRVBFWJEVOCQBI-GQCRWUHZSA-N	410.561	2.381	30	40	HEEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	101311449	HCZLFVSLOQCRIH-VDJZKRNCSA-N	403.407	2.220	30	40	HEEB	
C=CCN1C[C@@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4cnc(C)cn4)o3)CC2)CC1=O	257329274	XJDPLWZIANCZKK-ULQDDVLXSA-N	424.505	2.260	30	40	HEEB	
Cc1cc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n2c(nc3ccccc32)c1C#N	3363020	OFAZUKOZAAAVHJ-CYBMUJFWSA-N	414.512	2.063	30	40	HEEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C1=O	408534921	MWUFTBCPTNXLLY-UHXUCMFUSA-N	400.391	2.189	30	40	HEEB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccccc1C#N	113834397	AUBABNXBEZFLJT-UHFFFAOYSA-N	407.451	2.450	30	40	HEEB	
C=CCn1c(C)nnc1SCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1	12055838	CEMPYIHDVNZTAJ-UHFFFAOYSA-N	402.480	2.122	30	40	HEEB	
O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c([nH]c(N3CCOCC3)nc1=O)N2	20673861	HWXYRZJNTNWCIY-MRXNPFEDSA-N	423.429	2.079	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)[C@H]1CCCO1	105349068	IQCBCHUIIAGUEU-YFBFJXKUSA-N	414.936	2.116	30	40	HEEB	
C[C@H]1C[C@@H]1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	5786855	MUTDXYHSHCZRSQ-BBRMVZONSA-N	407.492	2.075	30	40	HEEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)o1	9357403	ATAPBRRUCMARFS-LFVOPCPISA-N	412.442	2.343	30	40	HEEB	
COc1ccc(C(=O)[C@H]2[C@]3(C#N)C(ON=C(C)C)(ON=C(C)C)N=C(N)[C@@]23C#N)cc1	100241826	VIVHBVHMYYNJPX-RLLQIKCJSA-N	422.445	2.377	30	40	HEEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	101318033	LSBSXXISBAPAEN-KRCADRSESA-N	410.517	2.453	30	40	HEEB	
C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C	8725073	AGBKYJGGCXGHDK-UHFFFAOYSA-N	412.881	2.370	30	40	HEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507737	WQIUNWBNWWKYDV-GYXYWSMKSA-N	410.517	2.203	30	40	HEEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)O	409407679	VGPJYRKPRBTNKK-KODHJQJWSA-N	410.426	2.028	30	40	HEEB	
COc1ccc(CCn2c(NC(C)=O)c(C#N)c3nc(C#N)c(C#N)nc32)cc1OC	646301	FCISKRNPWSAYJK-UHFFFAOYSA-N	415.413	2.265	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1)c1ccc(F)cc1	20229530	PYAYJJPKAJENGU-IBGZPJMESA-N	411.433	2.131	30	40	HEEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	101311452	HCZLFVSLOQCRIH-FTOQEHEOSA-N	403.407	2.220	30	40	HEEB	
N#Cc1cnc(N2CCN(c3ncnc4c3ncn4C[C@H]3CCCO3)CC2)c(Cl)c1	1888910629	IBSJXIVQQKSPQT-OAHLLOKOSA-N	424.896	2.252	30	40	HEEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCO	2342670	VGWOGBORQHYUHQ-DEOSSOPVSA-N	416.433	2.407	30	40	HEEB	
CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCSCC2)SC1=S	2253413	ONNDDRJVBNCZNA-ZROIWOOFSA-N	420.585	2.340	30	40	HEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)o1	4454122	YRDPOAYTCGEIKR-UTLVKMTRSA-N	417.458	2.391	30	40	HEEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	5246956	KLODGXDOIPQICJ-FNZKRBGKSA-N	407.286	2.210	30	40	HEEB	
CCOC(=O)c1nn(-c2ccccc2)cc1CN(CCC#N)CCN1CCOCC1	95982217	IMXLWUADFGEFQU-UHFFFAOYSA-N	411.506	2.097	30	40	HEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccco1	104198883	BETJGSIATJUFCP-SELCWUDQSA-N	400.406	2.173	30	40	HEEB	
C/N=C1\O[C@@]2(c3ccccc3)C3=C(O/C(=N\C)N2C)C(=O)O[C@]3(c2ccccc2)N1C	104225989	RZOAUVQGDQHZBJ-PWNDTDTQSA-N	418.453	2.399	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)C1CC1	8997126	HLXYXWUBZSTMIV-RGHHBTPQSA-N	415.334	2.461	30	40	HEEB	
COc1c2c(cc3c1[C@@H](C#CCOc1ccccc1C(N)=O)[N+](C)(C)CC3)OCO2	12895913	PRZSPDZDCCTWHL-QGZVFWFLSA-O	409.462	2.279	30	40	HEEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)c(OC)c1	13731251	RVFPIUYMLZBCNE-IBGZPJMESA-N	411.458	2.239	30	40	HEEB	
N#Cc1ccccc1-c1ccccc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	14246634	ZACPANCDMWQONS-SFHVURJKSA-N	409.511	2.170	30	40	HEEB	
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)NCCC#N)c1	32781442	JNMUAVKVTPININ-UHFFFAOYSA-N	423.498	2.336	30	40	HEEB	
C=CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(S(N)(=O)=O)ccc21	100874657	LBJFXBDZZOCUFF-ICFOKQHNSA-N	424.485	2.247	30	40	HEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1	102930914	LYBYZRSHYXTTAL-ASBZNUFUSA-N	419.485	2.411	30	40	HEEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)o1	104216127	SJWSTBBPJVWAPZ-SELCWUDQSA-N	400.431	2.325	30	40	HEEB	
COCCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O	3446876	ZIONZBVMEWHTAY-UHFFFAOYSA-N	400.504	2.478	30	40	HEEB	
COC(=O)CN1/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccccc2S1(=O)=O	4915921	CYBKVVRSFVSFDX-SFQUDFHCSA-N	400.456	2.154	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1ccc2c(c1)OCO2	9423102	OYZZENQCBVPDKY-HTZASDLASA-N	416.480	2.331	30	40	HEEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1	11907275	FWUHHICZHIGKPS-XKJOCENUSA-N	403.323	2.379	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1)c1cccs1	20219745	UICFILLDXKYFOK-GOSISDBHSA-N	413.499	2.444	30	40	HEEB	
N#Cc1ccnc(OCC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1	1775969271	HWCYDNDDZLOOPH-UHFFFAOYSA-N	415.471	2.204	30	40	HEEB	
CCn1cc(N2CCC[C@H](Nc3ncc(C#N)cc3Cl)C2)c(=O)n(CC)c1=O	2298192572	RHPVCMPEDDPHKP-AWEZNQCLSA-N	402.886	2.051	30	40	HEEB	
CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)CC1	4856134	UENVFQDXWKMLAB-LJQANCHMSA-N	414.513	2.348	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(Br)cc1	12377511	YRYJXNDVKWRFKL-CYBMUJFWSA-N	418.247	2.386	30	40	HEEB	
Cc1ccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	12885441	BSWHWGFYKWCHEP-KRWDZBQOSA-N	413.499	2.167	30	40	HEEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@]12C(=O)N(C)c1ccccc12	24147392	XWEBBMPMFYQCHS-QHCPKHFHSA-N	423.444	2.096	30	40	HEEB	
CCSc1nnc(/N=C(\O)c2cn(C[C@H]3CCCO3)cc3c(=O)[nH]nc2-3)s1	38670636	MYVWYXXKAPTWOX-SECBINFHSA-N	406.493	2.455	30	40	HEEB	
COc1ccc(C(=O)/C=C2/Nc3cc(S(=O)(=O)O)ccc3OC2=O)cc1OC	103900946	BVKIPZMONROUAZ-UKTHLTGXSA-N	405.384	2.048	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1	224889691	AEYGQNBNWMKWNP-UHFFFAOYSA-N	417.487	2.016	30	40	HEEB	
CC(C)C[C@H]([C](O)C(=O)NO)C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1	1560410237	VMCTZAUIVZBUFN-SJORKVTESA-N	405.471	2.402	30	40	HEEB	
C=C(C)CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C	8706142	SQOJORZOGFAORD-CQSZACIVSA-N	410.453	2.417	30	40	HEEB	
N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4cccnc4)CC3)c2c1	40287000	ACANHMNLLKEWJL-NRFANRHFSA-N	405.458	2.409	30	40	HEEB	
COc1ccc(CN(C)C/C(O)=N/c2cccc(S(N)(=O)=O)c2)c(OC)c1OC	82062398	TYTFJIBINIXGJE-UHFFFAOYSA-N	423.491	2.080	30	40	HEEB	
COC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1	8755741	HSUYNJOIAHVMOE-UHFFFAOYSA-N	418.500	2.028	30	40	HEEB	
C=CCn1c(SCC(=O)NCCCOC)nnc1[C@@H]1COc2ccccc2O1	20972685	WXXPFRCDLDSSRU-INIZCTEOSA-N	404.492	2.221	30	40	HEEB	
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)c1ccc2c(c1)CCC2	24162007	YLPDBDHSRFREIU-AWEZNQCLSA-N	412.467	2.140	30	40	HEEB	
CC1=C[C@H]2[C@@](O)(CC(CO)=C[C@@H]3[C@H]4C(C)(C)[C@@]4(OC(=O)C(C)C)C[C@H](C)[C@]32O)C1=O	2060993624	QSTFRCUXCBXJAW-KXQWDHAVSA-N	418.530	2.166	30	40	HEEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCC(=O)OCC	4295033	WGPBULALSGYWRC-UHFFFAOYSA-N	424.910	2.468	30	40	HEEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)cc1O)[C@H]1C=C[C@@H]2C12CC2	4832020	UZMGNAUDPZRCIU-WFDFYNJRSA-N	403.232	2.391	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCCc3ccccc3)CC2)cc1	12882032	CWUFHTSTONIPSB-UHFFFAOYSA-N	412.515	2.207	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c(O)c1	20309830	FVLYBZOUFBIIJE-IBGZPJMESA-N	411.458	2.326	30	40	HEEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	100450244	AJSVBOSBWQDHMA-ZMESVYRVSA-N	419.485	2.329	30	40	HEEB	
CC(C)c1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302219	KFBBEJFFNDSURC-YPWSZFOLSA-N	410.517	2.276	30	40	HEEB	
C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1	3430936	RXXQISOOLAWWSQ-UHFFFAOYSA-N	414.911	2.364	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2	4291638	UZDQDWICXSTZKD-INIZCTEOSA-N	409.442	2.013	30	40	HEEB	
COC(=O)N(C)C[C@]12C=C[C@](C)(C/C(=N/NS(=O)(=O)c3ccc(C)cc3)C1)O2	4293479	PQWGMTBBBOPWLY-XKUXXELXSA-N	407.492	2.205	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCN2CCNCC2)[C@@H]1c1ccccc1)c1ccc(F)cc1	27026037	ANBCVAMMLFHQKR-HXUWFJFHSA-N	409.461	2.309	30	40	HEEB	
C=CCN1CCN(C(=O)CCn2ccn3nc(-c4ccc(F)cc4)cc3c2=O)CC1	67262441	HOMIULAGTYAQPH-UHFFFAOYSA-N	409.465	2.022	30	40	HEEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ncccn2)CC1	82051437	BUWIFPKVTZBSPO-LVDXXPOPSA-N	412.534	2.126	30	40	HEEB	biogenic
CCc1cccc(CC)c1N1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101317000	UZQHIXTVVPGLSG-SDCCCIRJSA-N	424.544	2.278	30	40	HEEB	
C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O	3354891	DZPZUGAGWLOFOZ-UHFFFAOYSA-N	400.485	2.474	30	40	HEEB	
CC(C)(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	5345029	SAGMKNGGBFZGNO-IGSOFXLDSA-N	410.517	2.453	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)CCN2CCN(c3nncc4ccccc34)CC2)cc1	84598779	YQOFJNWCMDBJCC-UHFFFAOYSA-N	407.499	2.097	30	40	HEEB	
N#Cc1cc2c(nc1N1C[C@H]3CN(c4nccc(C(F)(F)F)n4)C[C@@H]3C1)CCOC2	1888854006	RRTHUQDAWKPXFF-GJZGRUSLSA-N	416.407	2.407	30	40	HEEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cc2)C1	12561102	RPDYUBYWIGWREC-BETUJISGSA-N	412.475	2.072	30	40	HEEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(NCC(C)C)s3)CC2)o1	31917524	XZLZELXIMFIXRZ-UHFFFAOYSA-N	421.552	2.215	30	40	HEEB	
CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(O)nc2ccccc2c1=O	409359956	NRFDTOPVEGMXDX-AWEZNQCLSA-N	424.457	2.381	30	40	HEEB	
N#Cc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)NCCc3ccccc3)S2)cc1	6593773	OOKAZKFTMOXKAL-SDCZFJSOSA-N	405.483	2.229	30	40	HEEB	
CC(C)Cn1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1N1CCOCC1	39982460	JULYMVHLSOAIJP-BEFAXECRSA-N	408.572	2.306	30	40	HEEB	
CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)NCCNc2cccc(F)c2C#N)C1	58315374	WVFBHNVANQPKEF-FQEVSTJZSA-N	423.448	2.423	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CC[C@H](S(=O)(=O)c2ccc(Cl)cc2)C1	96103516	JDPHENQVBGXSKL-INIZCTEOSA-N	410.904	2.449	30	40	HEEB	
CCOC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1	408529941	DKZMVBZOVUSAFG-KRWDZBQOSA-N	409.398	2.473	30	40	HEEB	
COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cn1S(=O)(=O)c1ccc(C)cc1	201418595	QXXXFVPRHBSWAZ-UHFFFAOYSA-N	405.281	2.119	30	40	HEEB	
COc1cc(Br)cc(/C=N/N=C2\N=C(O)[C@H](CC(=O)O)S2)c1O	9012950	HHGIMSYDXRHAGX-XDDINVHESA-N	402.226	2.400	30	40	HEEB	
Cc1n[nH]c(N/N=C/c2cc(Br)c(O)c(Br)c2)nc1=O	16696097	ZOPWSQAEUOGBNM-LNKIKWGQSA-N	403.034	2.150	30	40	HEEB	
N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1Cl	34878983	AXOLVKSMEBXTBG-UHFFFAOYSA-N	424.935	2.218	30	40	HEEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cn1	408740090	DFDVCDWQSQERQH-OZOTYFBYSA-N	418.822	2.105	30	40	HEEB	
Cn1c(NCCSc2ncc(C(F)(F)F)cc2Cl)c(C#N)c(=O)n(C)c1=O	9254719	ADAPLKZXSVRELH-UHFFFAOYSA-N	419.816	2.227	30	40	HEEB	
COc1ccc([C@]2(C)NC(=O)N(/N=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1	10021415	DYUMWTGMJHDADL-SVRLSDIQSA-N	412.358	2.133	30	40	HEEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1	6365590	NDIBMJONAPOHNT-UHFFFAOYSA-N	406.442	2.044	30	40	HEEB	
COc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1F	25458476	STLATTVSUOUSQD-UHFFFAOYSA-N	405.451	2.298	30	40	HEEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507732	QRMDVCMMPGMPPC-BHUPGPESSA-N	410.517	2.058	30	40	HEEB	
CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(Cl)cc1	4772156	QCTFIXFBDUJKOL-LXGFNABISA-N	413.861	2.077	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1	8412459	CNFUZTSGFKNFCU-UHFFFAOYSA-N	408.483	2.115	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccs1)c1ccc([N+](=O)[O-])cc1	9425029	OQTHUARHOUUUQR-MRXNPFEDSA-N	418.427	2.244	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2c[nH]nc2-c2ccccc2)CC1	24928224	HEVHIBXZOOBWLZ-UHFFFAOYSA-N	421.482	2.095	30	40	HEEB	
N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	36408715	XNWSXLXHQKSTGY-UHFFFAOYSA-N	418.906	2.157	30	40	HEEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1O[C@H](C)C(=O)O	409340956	CPUVDXACLZVSOU-SNVBAGLBSA-N	417.805	2.498	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccco2)/C1=C(\O)c1cccs1	8738459	UILNHCLMQBDMRD-GROYHEBESA-N	402.472	2.485	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1	9129051	IMTABVQUCVBFTD-MRXNPFEDSA-N	413.342	2.074	30	40	HEEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1	12761840	MPAAAIOZBHLVAP-KBPBESRZSA-N	406.533	2.486	30	40	HEEB	
N#Cc1ccccc1-c1ccccc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	14246633	ZACPANCDMWQONS-GOSISDBHSA-N	409.511	2.170	30	40	HEEB	
Cc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2cccc(C#N)c2)c(=O)c1CCO	67301058	CEVAZDBBQCGKMM-UHFFFAOYSA-N	406.417	2.403	30	40	HEEB	
CC(=O)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409353557	NFJPZMRFCJXAGU-UHFFFAOYSA-N	402.750	2.471	30	40	HEEB	
COC(=O)c1cc(OCC#CC#CCOc2ccc(O)c(C(=O)OC)c2)ccc1O	1589305	JWGACPRKWULBJX-UHFFFAOYSA-N	410.378	2.136	30	40	HEEB	
COc1ccccc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O	5191476	ZSDIKMOCOFRZGU-HOCLYGCPSA-N	407.426	2.490	30	40	HEEB	
C=C(C)C(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@H]1C(=O)[C@@H](OC(=O)C(=C)C)[C@]2(C)[C@]12CO2	5648825	SZEKGWWGLUIOFE-VJPGICHYSA-N	416.470	2.446	30	40	HEEB	
CC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)c2C#N)C1	9596964	ZYRQNSXJLIJXPR-UHFFFAOYSA-N	417.512	2.109	30	40	HEEB	
C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2C)CCCC4)CC1	12389797	MYXDZKJKCHSQDJ-UHFFFAOYSA-N	403.577	2.056	30	40	HEEB	
C=CCNC(=O)C1=NO[C@H](CNC(=O)c2c(-c3ccccc3Cl)noc2C)C1	4073648	SLJGLAUYNRRNKU-LBPRGKRZSA-N	402.838	2.480	30	40	HEEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1	4112297	IZDNXDAXVMPTPX-HNNXBMFYSA-N	411.433	2.498	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)[C@@H]1CCCO1	5241968	DYTHVPBTNIIRJX-PIHVTJDLSA-N	400.909	2.120	30	40	HEEB	
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1	15672479	BRBSUDXGAQHGML-CNNODRBYSA-N	422.602	2.434	30	40	HEEB	biogenic,in-vitro
Cc1c(C#N)c(NC(=O)CN2CC[S@@](=O)C[C@@H]2C)n(-c2ccc(F)cc2)c1C	72308389	GBFSFWDZBMOWOY-OIJAAMDRSA-N	402.495	2.496	30	40	HEEB	
CC(=O)c1cc(C#N)ccc1NC(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1	1129068501	IKLQNRCVGBVIDK-UHFFFAOYSA-N	411.483	2.244	30	40	HEEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	5396704	JCHGXFVVQCSPFO-APQWFKGBSA-N	410.517	2.058	30	40	HEEB	
COc1cc(OC)c(/C=N/n2c(S)nnc2-c2n[nH]c3c2CCC3)c(OC)c1	5625593	BUAQBQFIDLDFHJ-DJKKODMXSA-N	400.464	2.354	30	40	HEEB	
Cc1oc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1S(=O)(=O)N1CCCC1	40288168	BLFJMQSFQGGMDW-CYBMUJFWSA-N	406.464	2.490	30	40	HEEB	
C=CCn1/c(=N/C(=O)COc2ccccc2)sc2cc(S(N)(=O)=O)ccc21	100874895	VJDMGHBJXMCHMV-ZZEZOPTASA-N	403.485	2.043	30	40	HEEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N(c2ccccc2OC)C1=O	408534415	LVXPUWWEPUYRGG-LBPRGKRZSA-N	412.358	2.214	30	40	HEEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(I)o1	1529453785	WICDRSNPKSDZHG-ORRHOFGNSA-N	408.195	2.271	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@]3(COc3ncc(F)cn3)C2)cc1	1888890857	JPHMGACZYIUGRH-HNAYVOBHSA-N	402.451	2.357	30	40	HEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccccn2)cc1	13127439	CLDDGNXOTYBOHN-IBGZPJMESA-N	412.442	2.068	30	40	HEEB	
COC(=O)[C@@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1	95220988	VHGXRGXCDVQIKS-QGZVFWFLSA-N	407.444	2.168	30	40	HEEB	
N#Cc1ccc(CN2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)CC2)cc1	23437953	QTBDQCKZHOLNKK-IBGZPJMESA-N	406.461	2.395	30	40	HEEB	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12)O3	585660603	NTACYUQODXBPIK-ZSTZXCHUSA-N	416.426	2.097	30	40	HEEB	biogenic,in-vitro
C=CCN1/C(=N/C(=O)Cc2c(F)cccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21	5267037	HBOUIFAPXPJQTM-YVHOPFRJSA-N	402.900	2.305	30	40	HEEB	
C#CCOc1cccc(CN2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)c1	19014276	HZDINFFEORMBKF-UHFFFAOYSA-N	403.482	2.436	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(OC)cc1	169307570	DBYOIXJDEDKIPS-YXTQBTIXSA-N	402.443	2.193	30	40	HEEB	
Cc1cccc(/N=C(/Cc2nc3c(O)nc(=O)n(C)c3[nH]c2=O)c2ccccc2)c1	1616030917	HLJYTHFFBGUUGV-KQWNVCNZSA-N	401.426	2.394	30	40	HEEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(SC)cc1)C1=C(CCCC1=O)N2	6580034	XWYLQNAQGRRTBG-MRXNPFEDSA-N	413.499	2.469	30	40	HEEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	13801610	ARFKSNCUNJTJQX-DHDCSXOGSA-N	420.377	2.102	30	40	HEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)c1ccccc1	101317914	GTOKUFFJVVAUCD-MMHGPVSCSA-N	416.480	2.331	30	40	HEEB	
N#CC(C#N)=NNc1ccc(S(=O)(=O)c2ccc(NN=C(C#N)C#N)cc2)cc1	1720630	JUDUSMIIRLKOOC-UHFFFAOYSA-N	402.399	2.150	30	40	HEEB	
COc1ccc(S(=O)(=O)N(C)C)cc1N[C@@H](C)C(=O)Nc1cccc(C#N)c1	5934693	BXJDGXJHHKUMND-ZDUSSCGKSA-N	402.476	2.256	30	40	HEEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCNCC2)cc1	22863702	BYFDBVWULXHMCT-OAQYLSRUSA-N	421.497	2.179	30	40	HEEB	
CN1C(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)cc2C1=O	23753858	FPBYNYYOVDDQOY-UHFFFAOYSA-N	402.454	2.132	30	40	HEEB	
Cc1cccc(NC(=O)/C(=N\N)[C@H](c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1C	102982566	CHABIGCZQYAMIZ-SNFPTOCBSA-N	423.389	2.426	30	40	HEEB	
COc1ccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccnc3)cc2)nn1	103550780	APSFWAZKVPQVLD-BENRWUELSA-N	411.443	2.490	30	40	HEEB	
Cc1nn(C)cc1S(=O)(=O)N1c2c(C#N)cnn2[C@@H](C(F)(F)F)C[C@@H]1C1CC1	36615276	ABXIADJJHCRYQE-TZMCWYRMSA-N	414.413	2.278	30	40	HEEB	
CC(=C/c1ccccc1)/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	711130	XWWGCOKYCHJQCX-HPBPSMLHSA-N	409.494	2.046	30	40	HEEB	
C(=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)\c1c[nH]c2ccccc12	4656095	MDBDXRACFXMTJI-HZHRSRAPSA-N	407.478	2.077	30	40	HEEB	
C/C(O)=N\CC/C(O)=N/c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	23076650	ZSMQFPNMVAYGCB-UHFFFAOYSA-N	424.523	2.262	30	40	HEEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ncccc2c1=O	31615013	YGWJJDBSWXDGNZ-UHFFFAOYSA-N	410.455	2.480	30	40	HEEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312911	YKWSHMXRCXLATA-MNGLYYNBSA-N	410.517	2.160	30	40	HEEB	
CC(=O)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409407177	LNAQONHWYVZGEW-LWWSYDQCSA-N	403.778	2.315	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2	988372	SXEMWSJYCKIFDA-AWEZNQCLSA-N	416.275	2.411	30	40	HEEB	
C=CCNc1nc(C(=O)OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cs1	3569246	JISNRIREORKRAA-UHFFFAOYSA-N	416.503	2.255	30	40	HEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(OC)cc4OC)c(C)c(C)n23)n(C)c1=O	4250829	SVPCDCPXSLSELN-UHFFFAOYSA-N	423.473	2.349	30	40	HEEB	
N#Cc1c2n(c(=O)n(CC(=O)N(Cc3ccccc3)Cc3ccccc3)c1=O)CCC2	7862668	BMNCWOXFPYXNFR-UHFFFAOYSA-N	414.465	2.057	30	40	HEEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1	12558741	LIGUDDYUWDIULL-YDZHTSKRSA-N	418.457	2.316	30	40	HEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(CN3CCCC3)cc2)c1	16236320	BZYKCUBIGABWBQ-UHFFFAOYSA-N	411.527	2.124	30	40	HEEB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCOCC4)o3)cc2)C1	36627853	YCOMOMAJEOPMMV-OAHLLOKOSA-N	416.503	2.470	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(N(C)C)cc1	102002758	XMTUKCOKLQMUHG-UGTOYMOASA-N	415.486	2.251	30	40	HEEB	
C=CCN1C(=O)/C(=C/c2cc(OCC)c(O)cc2Br)C(=O)NC1=S	408902624	OXGOTQPSQFZURI-UXBLZVDNSA-N	411.277	2.366	30	40	HEEB	
C#CCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O	4517148	BHZAAOJLJDVPMJ-DEOSSOPVSA-N	420.465	2.169	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c(OC)c1	13691328	NCMOMQYWDPVSNL-LJQANCHMSA-N	411.458	2.239	30	40	HEEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)cc1	17082161	HPSPTENPWZCZJN-SRZZPIQSSA-N	401.423	2.487	30	40	HEEB	
C=CCO[C@@H]1[C@H](O)[C@H](O)[C@H](OCc2ccc(OC)cc2)[C@@H]2OC3(CCCCC3)O[C@@H]21	239563248	ZHUWNCGRUWFHCZ-VTJFTLGMSA-N	420.502	2.331	30	40	HEEB	
N#Cc1ccc(N2C[C@@H]3CCN(S(=O)(=O)c4ccc(OC(F)F)cc4)[C@H]3C2)nc1	1889213089	RPFVYKOCLYFQRN-YOEHRIQHSA-N	420.441	2.454	30	40	HEEB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(C#N)cc3)CC2)cc1C	5615059	SESCPRAWGCIIKY-UHFFFAOYSA-N	413.499	2.087	30	40	HEEB	
COC(=O)CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	44460449	FFSFZLHBUKCKED-RVVAPLPOSA-N	400.471	2.337	30	40	HEEB	
C=C1C(=O)O[C@H]2/C=C(\C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12)O3	100062513	NTACYUQODXBPIK-QQCVGYDOSA-N	416.426	2.097	30	40	HEEB	biogenic,in-vitro
C=CCN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	100118960	GSOBDHZUUAHYTL-DRKJMRBYSA-N	401.466	2.208	30	40	HEEB	
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225030167	IATUDJFXFZYDOG-UHFFFAOYSA-N	403.416	2.419	30	40	HEEB	
CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S	5054608	GWCXRSCHTLMQAX-GDNBJRDFSA-N	418.544	2.013	30	40	HEEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc1	12558801	VIWOIPIAUAWTCY-BUVRLJJBSA-N	416.485	2.431	30	40	HEEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	222307488	ZEKGQEHRWPBNLZ-WSMVVXRDSA-N	403.232	2.247	30	40	HEEB	
CN(C)c1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1	3999841	CKMKXQLJADMSOB-BZLIYVJTSA-N	401.470	2.364	30	40	HEEB	biogenic
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	5307797	VKNBCNVQIYOKIY-NKCPDTNGSA-N	418.924	2.369	30	40	HEEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1cccs1	16699818	GRVOZKFLRYCWOP-QIPHDZALSA-N	423.519	2.421	30	40	HEEB	
C=CCN1C[C@H](C(=O)NCCn2ncc(-c3cnccn3)c2-c2cccs2)CC1=O	19015170	TVYLZAIKBIMKLS-OAHLLOKOSA-N	422.514	2.219	30	40	HEEB	
CCOC(=O)c1ccc(/N=C/c2c(O)[nH]c(=O)n(-c3ccc(OC)cc3)c2=O)cc1	101601653	YBACIXRVYUBUSM-WSDLNYQXSA-N	409.398	2.167	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(N(C)C)cc2)Nc2nnnn21	1439984	CTZCGOZEFDIJQH-QGZVFWFLSA-N	404.430	2.173	30	40	HEEB	
COc1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)c(OC)c1	2148611	KLDLZCIMMXOBIV-DGPKFNOPSA-N	418.453	2.315	30	40	HEEB	
CC(=O)c1ccc(S(=O)(=O)/N=C(\O)Cn2cccc(C(F)(F)F)c2=O)cc1	48472885	NMXJSRDKIOZFJX-UHFFFAOYSA-N	402.350	2.415	30	40	HEEB	
N#CCOc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409407135	LBZHNXCIYXCBDQ-LWWSYDQCSA-N	400.778	2.292	30	40	HEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(OC)cc4OC)c(C)cn23)n(C)c1=O	4911976	JKUVUMWTQOPCCF-UHFFFAOYSA-N	409.446	2.040	30	40	HEEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1)c1ccccc1O	8969762	JKUHRZITTNMJJR-BRJLIKDPSA-N	422.420	2.152	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1	9509184	GZFICIBHVDLOLX-UHFFFAOYSA-N	417.468	2.431	30	40	HEEB	
C#CCN(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)[C@H]1CCc2ccccc21	47406035	TXFOIYCBWFVCRG-NRFANRHFSA-N	411.527	2.498	30	40	HEEB	
Cc1ccc(C(=O)NCc2ccccc2)cc1/N=C1\N[C@@H]2CS(=O)(=O)C[C@H]2S1	71328604	IJEDORAAVBSPRF-QZTJIDSGSA-N	415.540	2.415	30	40	HEEB	
CC(C)c1ccccc1N1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101316579	CDYYHYULJKUICJ-JSKCELRFSA-N	410.517	2.276	30	40	HEEB	
COC(=O)COc1c(Cl)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	112254848	KFHIUHAEERDWIO-SNDUWANASA-N	418.833	2.041	30	40	HEEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCC(=O)O)C1=O	409093427	ZBWWYSMCWDVOHP-LCYFTJDESA-N	405.428	2.108	30	40	HEEB	
C/C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1	4322113	RCEGSKICSKKXRB-OYKKKHCWSA-N	417.901	2.034	30	40	HEEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccn1	13127645	IJZMDZYADLSZRP-HXUWFJFHSA-N	423.469	2.383	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	15894463	NDXJOZLVYZKSRJ-UOOAFGRTSA-N	402.497	2.367	30	40	HEEB	
C#CCCN1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)CC1	58055486	GNIHNFIQFUDWML-KDURUIRLSA-N	417.575	2.134	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1	102751855	LNPPBXRGOODVKL-GHNGSUTGSA-N	400.454	2.159	30	40	HEEB	
CCCSc1ccc([N+](=O)[O-])c(N/C(=N/CCS(=O)(=O)O)NC(=O)OC)c1	4217080	WCBVUETZRWGIJQ-UHFFFAOYSA-N	420.469	2.109	30	40	HEEB	in-man
CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)/N=C1/NCCS1	4736570	ZJXWTFFSMBVQHH-UHFFFAOYSA-N	418.548	2.099	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	101310875	NDXJOZLVYZKSRJ-NNGLLJABSA-N	402.497	2.367	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1cccc(OC)c1	245296062	KEOWLTUSCBVXFY-WEMPKCCASA-N	402.443	2.193	30	40	HEEB	
C=CCOc1c(I)cc(/C=C2\NC(=O)N(C)C2=O)cc1OC	409191116	SNJKRLOJOKXYLK-XFFZJAGNSA-N	414.199	2.387	30	40	HEEB	
COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	5341737	NCRUEMQVGGFUTO-FWSWYPJWSA-N	412.533	2.351	30	40	HEEB	
CCOC(=O)c1c(-c2ccc(OCc3ccccc3)cc2)c(C#N)c(=O)n(N)c1N	1401035	POLSNWZUYNPBBZ-UHFFFAOYSA-N	404.426	2.439	30	40	HEEB	
Cc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	6507385	GUYXLVQQHDYDLM-UHFFFAOYSA-N	415.471	2.261	30	40	HEEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCO	6810743	JSQPWABCHUADAO-HSZRJFAPSA-N	402.406	2.017	30	40	HEEB	
COc1ccc(OC)c([C@@H](C)NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)c1	49602784	XPZWUMOXNLQGGK-CQSZACIVSA-N	402.472	2.368	30	40	HEEB	
C=CCN1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101225032	LDKZUVYESXOJFQ-QJGXAYKQSA-N	400.909	2.002	30	40	HEEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)cc1	102614594	LHXFNUWBXFVWCF-SELCWUDQSA-N	401.415	2.109	30	40	HEEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN(C)C)cc1	102743475	LDPLDJGXBGAFOD-WOOAAIBNSA-N	412.490	2.409	30	40	HEEB	
FC(F)(F)c1nn(CN2CCOCC2)c(=S)n1N=Cc1ccc2c(c1)OCO2	245239568	KNZHVBRUSYUQCC-UHFFFAOYSA-N	415.397	2.333	30	40	HEEB	
O=C(O)CCNC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O	4085259	SRZAOKQEAUIUCD-LSCVHKIXSA-N	411.366	2.001	30	40	HEEB	biogenic
Cc1cccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1	4935136	OJZWVDMLTYHASZ-CPNJWEJPSA-N	404.448	2.370	30	40	HEEB	
N#Cc1c(SCC(=O)NCc2ccc3c(c2)OCO3)sc2c(O)cc(=O)[nH]c12	13568710	YRKYMEJKOQEHHN-UHFFFAOYSA-N	415.452	2.304	30	40	HEEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCCN3CCOCC3)c(=O)oc2c1	20759173	LAPZHSHCLZFXRS-UHFFFAOYSA-N	414.502	2.437	30	40	HEEB	biogenic
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	102650568	DJINHFQVLWSMNF-NHFXJNLRSA-N	407.470	2.144	30	40	HEEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(Br)cc1	218198000	BKSAOELRMKFDTE-XEZPLFJOSA-N	418.309	2.422	30	40	HEEB	
C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1	2403832	PRHJFTASLJKJQG-UYRXBGFRSA-N	421.453	2.354	30	40	HEEB	
CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1	6014794	QNUFLTQQGBEYHU-QGZVFWFLSA-N	423.307	2.456	30	40	HEEB	
C=CCn1c(Cc2csc(NC(=O)CNC(=O)c3ccco3)n2)n[nH]c1=S	12766881	BYMRAVRLBSQQJC-UHFFFAOYSA-N	404.477	2.135	30	40	HEEB	
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F	20065872	XYVUQWMUFCOVAS-MRXNPFEDSA-N	400.318	2.397	30	40	HEEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101309336	SHGIOVXAWUJYBX-RHDHSSKXSA-N	410.517	2.160	30	40	HEEB	
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1	224896759	YOINQZZWLOBQRA-UHFFFAOYSA-N	415.471	2.469	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)NCc3ccncc3)c2)cn1	609781945	TWRUQFIZBFADKN-UHFFFAOYSA-N	408.443	2.471	30	40	HEEB	
C/N=C1\OC2=C3[C@](c4ccccc4)(O/C(=N/C)N(C)[C@@]3(c3ccccc3)OC2=O)N1C	16952216	RZOAUVQGDQHZBJ-JRXGVFFPSA-N	418.453	2.399	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN)[C@H]2c2ccc(O)c(OC)c2)cc1	3766475	XDQIGFVVWMWQKO-IBGZPJMESA-N	412.442	2.337	30	40	HEEB	
CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1)CC(=O)NC(C)(C)C	8529723	NPWLSJBRSCPMES-QGZVFWFLSA-N	417.554	2.331	30	40	HEEB	
Cc1nn(CC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)c(=O)c(C#N)c1C	13006492	OWQAKGAMZUBQOK-UHFFFAOYSA-N	408.458	2.089	30	40	HEEB	
C[C@H]1CN(C2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)C[C@H](C)O1	40135643	DILFVYHXFPWHCJ-ROUUACIJSA-N	411.550	2.270	30	40	HEEB	
CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)c(OC)c1	105315463	ZNVQSMZKLSSQDP-VGNNOYHPSA-N	423.462	2.131	30	40	HEEB	
C=CCN1C(=O)/C(=C\c2cc(C)n(NC(=O)c3ccccc3)c2C)C(=O)NC1=S	409219504	RFSCLNNPXODDAC-ATVHPVEESA-N	408.483	2.302	30	40	HEEB	
CC[C@@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	105349055	AIRUWYNQFSVULX-USPIHKADSA-N	410.517	2.105	30	40	HEEB	
COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)c1	226056832	NBCNOAHGSSLPTA-UHFFFAOYSA-N	403.460	2.029	30	40	HEEB	
COC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1OC	409348408	PDVQDDDDOVZPSZ-UHFFFAOYSA-N	417.805	2.198	30	40	HEEB	
N#Cc1cccc(C(=O)N2Cc3cncn3[C@H](C(=O)NCCc3cccs3)C2)c1	585096144	UWJWKDMPENDBLK-IBGZPJMESA-N	405.483	2.372	30	40	HEEB	
N#Cc1ccc(N2C[C@@H]3[C@H](CCN3S(=O)(=O)c3ccc(OC(F)F)cc3)C2)nc1	1889213085	RPFVYKOCLYFQRN-RHSMWYFYSA-N	420.441	2.454	30	40	HEEB	
CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)c2ccco2)CC1	2212924	AMGXSZXQIQSTQI-HNNXBMFYSA-N	419.441	2.355	30	40	HEEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C1=O	408534920	MWUFTBCPTNXLLY-TZQJONAQSA-N	400.391	2.189	30	40	HEEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccncc1	4857137	VBTRZDMJOMXPFY-HXUWFJFHSA-N	410.474	2.219	30	40	HEEB	
COc1cc(/C=N/NC(=S)NC[C@@H]2CCCO2)ccc1OC(=O)c1cccnc1	6685537	AHVHEIJWLFEWHF-IMQYADFFSA-N	414.487	2.286	30	40	HEEB	
N#Cc1ccc(CN2CCN(C(=O)CN3C(=O)CCOc4ccccc43)CC2)cc1	12799997	XKVSGXLVRKPOIJ-UHFFFAOYSA-N	404.470	2.018	30	40	HEEB	
COc1ccc(OC)c([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)c1	18201088	AUTPPVBQWBSNNM-OAHLLOKOSA-N	403.394	2.245	30	40	HEEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2c(C)noc2C)CC1	32911793	JYLSMOXKCGSQLR-MRXNPFEDSA-N	420.473	2.337	30	40	HEEB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(C#N)cc1	11919232	QSLRIBBAVWYBSG-OAHLLOKOSA-N	406.442	2.159	30	40	HEEB	
CCS(=O)(=O)NCCc1ccc(S(=O)(=O)/N=C(\O)c2cscc2C)s1	95456184	HVSQINLUCUTAEF-UHFFFAOYSA-N	422.575	2.293	30	40	HEEB	
O=C1C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H](c2cccc(O)c2)/C1=C(\O)c1cccs1	102709199	XFYWVAIIRSHTMB-IDPGTWRUSA-N	419.480	2.063	30	40	HEEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)c1	102751449	XGONWBGTPFCYPO-WOOAAIBNSA-N	412.490	2.029	30	40	HEEB	
C=CCNS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2)cc1	8562385	VYYBPDGADGPLIG-CYBMUJFWSA-N	405.432	2.465	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ncsc4c3)CC2)cc1	10452351	STQMLUNAPJAUOT-UHFFFAOYSA-N	412.496	2.315	30	40	HEEB	
CN1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)[C@@H](c2ccccc2)C1	32906558	SCRHFEJQSANUSH-HXUWFJFHSA-N	412.515	2.007	30	40	HEEB	
C#CCOc1c(Cl)cc(/C=c2/s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)cc1OC	105741447	GLORHBGNYGMKHU-OMRAMHMRSA-N	405.903	2.335	30	40	HEEB	
CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc(C#N)c1)c(=O)n2CC(C)C	5188113	HPTZDJGSBOUDFM-UHFFFAOYSA-N	422.489	2.182	30	40	HEEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	5322577	MLIRYUCBHVFGJI-RWDYHCEOSA-N	409.316	2.241	30	40	HEEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc(OC)c1O	9581163	JOGFIFIJYDQLLP-RQZCQDPDSA-N	415.265	2.484	30	40	HEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(NC(=O)c2ccccc2)CC1	10782057	ISMUHQHPRZDIJQ-UHFFFAOYSA-N	406.486	2.217	30	40	HEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(F)c1	13732120	JQVOYVRJJMDXST-SFHVURJKSA-N	400.454	2.316	30	40	HEEB	
C=C1C(=O)[C@]23[C@@H](OC)C[C@H]4[C@@]5(CCC[C@@]4(C)COC5)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O	100359399	POVSDWUCARKLIG-MJBBHHHRSA-N	404.503	2.282	30	40	HEEB	
C#CCOc1ccc(/C=C2/C(=O)N(CC(=O)OC)C(=S)N2C)cc1Br	409210277	JPPNLIVFPDBHRF-LCYFTJDESA-N	423.288	2.034	30	40	HEEB	
O=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1F	4014207	UUTIACBEYDAJMH-UHFFFAOYSA-N	412.464	2.372	30	40	HEEB	
COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1OC	35362833	LIGYPEYBZMHVDZ-UHFFFAOYSA-N	417.487	2.356	30	40	HEEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)cc1	102614599	LHXFNUWBXFVWCF-GHNGSUTGSA-N	401.415	2.109	30	40	HEEB	
COC(=O)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc2)cc1	5840499	ZDSKLIQGVZUEHO-YQJFHSMKSA-N	417.439	2.121	30	40	HEEB	
Cc1c(NN=C(C(N)=O)c2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C	263629260	WESASTNNOCPTGE-UHFFFAOYSA-N	406.471	2.396	30	40	HEEB	
N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)CSCC(=O)O)C2)c1	5413855	MMLABRSPOPVGRP-DOTOQJQBSA-N	423.494	2.150	30	40	HEEB	biogenic,in-vitro
CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2cn(CCC#N)nc2-c2ccccc2)s1	6943275	YLHGYWSSEITQAC-RNCFGZQNSA-N	406.511	2.438	30	40	HEEB	
CC1=C[C@@H]2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C	100063844	MJNAZPNWAXZOTC-ZLMPOGBNSA-N	417.546	2.144	30	40	HEEB	biogenic,in-vitro
C=C1C(=O)O[C@@H]2/C=C(\C)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12)O3	253389512	NTACYUQODXBPIK-NDZYGJAYSA-N	416.426	2.097	30	40	HEEB	biogenic,in-vitro
CCOC(=O)C1=C(C)Nc2c(C#N)c(N3CCOCC3)nn2[C@H]1c1ccc(OC)cc1	7986613	LRUKNAZKEWBBRW-IBGZPJMESA-N	423.473	2.452	30	40	HEEB	
Cc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	5341653	MYPFZSQTKVTAKZ-FXDIGPMBSA-N	410.517	2.160	30	40	HEEB	
Cn1c(N/N=C/c2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C	8655028	VPUPAWAPHRAYNK-UFFVCSGVSA-N	412.837	2.174	30	40	HEEB	
O=C(/C=C/c1ccc2c(c1)OCO2)c1c(O)[nH]c(=O)n(CCc2ccccc2)c1=O	13120485	LQFAHKUFZUQPLX-SOFGYWHQSA-N	406.394	2.110	30	40	HEEB	
N#CCCN(C(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O)c1ccccc1F	31798605	CXYBVWMSPRRFKB-UHFFFAOYSA-N	410.327	2.052	30	40	HEEB	
N#Cc1c(CCCNC(=O)c2ccc(NC(N)=O)cc2)nn(-c2ccccc2)c1N	40088938	JBKBATYPLDEUOC-UHFFFAOYSA-N	403.446	2.179	30	40	HEEB	
N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4cccnc4)CC3)c2c1	40287001	ACANHMNLLKEWJL-OAQYLSRUSA-N	405.458	2.409	30	40	HEEB	
COC(=O)Cn1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc2ccccc2c1=O	14248846	MBFVELJXVAHVKZ-RNODOKPDSA-N	416.503	2.105	30	40	HEEB	
CC(=O)OCC(=O)[C@@]12O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	1569999054	VSDQEFASULYSDB-AXEBOABBSA-N	402.487	2.369	30	40	HEEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)Nc1ccc(Br)cc12	6878969	ARTYSPAGNBRVCS-GOSISDBHSA-N	419.231	2.020	30	40	HEEB	
C=CCNc1nc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cs1	7778473	OXVMKPMGQLIPKD-UHFFFAOYSA-N	406.439	2.134	30	40	HEEB	
COc1cc2c(cc1OC)[C@@H]1C/C(=N\NC(N)=S)C3=C(CCCC3=O)N1CC2	12657464	XNXJHLYSZZJFMF-NSMHLIOHSA-N	400.504	2.203	30	40	HEEB	biogenic
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1	24114070	DSUTZRIAKMHLJJ-UHFFFAOYSA-N	407.499	2.250	30	40	HEEB	
CN(Cc1ccccc1Br)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O	27787882	WTVAPVOZCFPDRN-UHFFFAOYSA-N	405.208	2.049	30	40	HEEB	
C#CCCN1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)CC1	58055490	GNIHNFIQFUDWML-OALUTQOASA-N	417.575	2.134	30	40	HEEB	
N#Cc1cc2c(nc1N1CCC(Cn3nc(-n4cccn4)ccc3=O)CC1)CCCC2	585501602	JGYBKNSQOMYWCB-UHFFFAOYSA-N	415.501	2.491	30	40	HEEB	
Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CC[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]21	1889179548	UHUATFGLVDSWHR-QZTJIDSGSA-N	414.535	2.247	30	40	HEEB	
COc1cc(/C=N/Nc2nncc3ccccc23)ccc1OCC(=O)N1CCOCC1	5825154	JYKZNQKXLBDASM-YDZHTSKRSA-N	421.457	2.322	30	40	HEEB	
O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1cccc(-n2cnnn2)c1	90610445	XEXVTLPODFNFQH-UHFFFAOYSA-N	401.348	2.493	30	40	HEEB	
COCCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc12	5063860	GRNDLDYDHPFULR-WYMPLXKRSA-N	404.430	2.131	30	40	HEEB	
N#Cc1c(N2CCOCC2)nc(N2CCOCC2)c2c1CCN(C1CCCCC1)C2	13511283	NWJIJYKFDLDNEY-UHFFFAOYSA-N	411.550	2.317	30	40	HEEB	
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	20107625	WIFCGRLLWQYECJ-UHFFFAOYSA-N	401.326	2.293	30	40	HEEB	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(/C)Cl)cc1	4285188	XIFWRWSLJSJJGO-UMDDVLRSSA-N	416.869	2.411	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)[C@@H]1CCCO1	5305456	JZKSOGPAQKMPAQ-MIXPVSJYSA-N	400.909	2.120	30	40	HEEB	
C#CC(CC)(CC)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1	8328424	IMDKCRCZOHWLDU-UHFFFAOYSA-N	420.531	2.182	30	40	HEEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102925116	JKLPOAIAGLNQAB-JBCNATCCSA-N	422.481	2.449	30	40	HEEB	
C=CCn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O	8511929	QHPHGYLCPPMZMM-UHFFFAOYSA-N	417.512	2.401	30	40	HEEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1C	21181636	CQCNCRPMFLOOKM-KXBFYZLASA-N	401.492	2.474	30	40	HEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@@](C)(C#N)C3CC3)nnc12	3442430	FWFVCNHQGLUBCQ-FQEVSTJZSA-N	408.487	2.131	30	40	HEEB	
Cc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	5516067	CVZFOOWZDYDDPU-BFESSNOMSA-N	416.908	2.115	30	40	HEEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C(=O)Oc3ccccc3C2=O)cc1	6173294	DJVXHLMGXPNOLI-HEHNFIMWSA-N	401.444	2.287	30	40	HEEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCC(N)=O	9261866	FMUOKSCYIQGCTO-KPSZGOFPSA-N	424.211	2.071	30	40	HEEB	
CCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1	9926616	BUZLBRJCZQXHGB-KRWDZBQOSA-N	410.470	2.382	30	40	HEEB	
C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@H]1CCS(=O)(=O)C1	12322075	WNTZDKCJXLEEKA-INIZCTEOSA-N	419.499	2.292	30	40	HEEB	biogenic
COCCN(CCC(=O)Nc1sccc1C#N)Cc1nc2ccccc2c(=O)[nH]1	32664982	XFRPASJAFAFCHU-UHFFFAOYSA-N	411.487	2.333	30	40	HEEB	
COc1ccc(OC)c(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C2=O)c1	4045563	LSTRQYUAXOPSNQ-JVMMHGLMSA-N	418.453	2.315	30	40	HEEB	biogenic
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)cc1	4677604	ZUUSFQXHLVOPCE-OEAKJJBVSA-N	418.457	2.121	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	5489349	VNYJXKZCQPWSMU-VLCBPTRESA-N	416.908	2.196	30	40	HEEB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1/N=C/c1ccc2c(c1)OCO2	5786062	QVAAYJKPIMZLIA-UDWIEESQSA-N	404.444	2.195	30	40	HEEB	
O=C(NCc1ccc(F)cc1)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1	9860294	HRNYOAXVRLRFKT-IRXDYDNUSA-N	419.503	2.245	30	40	HEEB	
C=CCNc1nc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cs1	32738674	DXTIZCFGEXXHBU-UHFFFAOYSA-N	423.516	2.119	30	40	HEEB	
CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CC1	48261605	DVIAHSSPVJXLJY-UHFFFAOYSA-N	410.478	2.235	30	40	HEEB	
C=CCN1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101225028	LDKZUVYESXOJFQ-HJUNTIBCSA-N	400.909	2.002	30	40	HEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101304581	KKOPDIIOAFGKME-ZWEUNIGQSA-N	412.533	2.351	30	40	HEEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)s1	224165461	NVCDTURZLRGQFR-UHFFFAOYSA-N	420.488	2.499	30	40	HEEB	
C#CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408568566	IAWYTDNALFXKBA-FPKWKJMRSA-N	407.426	2.275	30	40	HEEB	
C=CCNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1	4519584	UDUNKIUEDIJSAT-HNNXBMFYSA-N	412.920	2.335	30	40	HEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(C)c(C)n23)n(C)c1=O	4912362	JHPNDTKDMONZJG-UHFFFAOYSA-N	423.473	2.349	30	40	HEEB	
Cc1cc(C)c(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	5200923	TWAFCUPGPPGHOH-OGRBPBGQSA-N	410.517	2.078	30	40	HEEB	
C#CCN1C(=O)S/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O	14257282	UORIJPNBEROIHZ-LDADJPATSA-N	409.467	2.170	30	40	HEEB	
O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1	101094190	OLDDNPVCUXGNBD-CQQBXOTJSA-N	423.469	2.375	30	40	HEEB	
COc1ccccc1[C@H]1/C(=C(\O)c2cnc(C)nc2C)C(=O)C(=O)N1CCN(C)C	102742465	ZTUHMUCIKBHNMX-WOOAAIBNSA-N	410.474	2.085	30	40	HEEB	
Cc1ccccc1Cn1c(N/N=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	12558757	ZXTABESSHAJOCC-YDZHTSKRSA-N	402.458	2.236	30	40	HEEB	
O=S(=O)(/N=C(\NNS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1	13658197	VSBCYZWUBQMDGV-UHFFFAOYSA-N	415.496	2.305	30	40	HEEB	
CCOc1ccc(NCC(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N(C)C	29933466	MSQQDGWLWFNFAM-UHFFFAOYSA-N	402.476	2.258	30	40	HEEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(c4ncccn4)CC3)C(=O)O[C@@H]1C2	61999354	BUWIFPKVTZBSPO-FXSVLNLJSA-N	412.534	2.126	30	40	HEEB	biogenic
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	118917066	PGQOWJBTWKJAQR-MTJCBICMSA-N	419.518	2.159	30	40	HEEB	biogenic
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	408695812	ZYHXAVGQZNOPEA-UHFFFAOYSA-N	423.441	2.285	30	40	HEEB	
COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)c1	9411324	WJKPUIRQUWKDDF-KRWDZBQOSA-N	403.456	2.344	30	40	HEEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1[C@@H]1CCS(=O)(=O)C1	9486794	FXJFGDNJZLEMJS-GFCCVEGCSA-N	409.920	2.163	30	40	HEEB	
C(#CCN1CCN(Cc2ccc3c(c2)OCO3)CC1)COc1ccc2c(c1)OCO2	20219278	QWEGXFCUXGIWGC-UHFFFAOYSA-N	408.454	2.344	30	40	HEEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(C#N)c2c1CCCC2	20647724	WAPMJDPVCVXYJG-UHFFFAOYSA-N	409.534	2.226	30	40	HEEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1	102539724	LVDGYIHZPNOLJB-WOOAAIBNSA-N	423.469	2.242	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)[C@H]1CCCO1	105348352	JMYXXHYELQOIDT-YFBFJXKUSA-N	414.936	2.116	30	40	HEEB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cccc(F)c2C#N)CC1	30359069	WSRDYKHJNZNQNH-UHFFFAOYSA-N	404.423	2.425	30	40	HEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	101314496	OGIDRBSEXLGHBH-DRYFDLRVSA-N	409.316	2.241	30	40	HEEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	101315693	CPHOCKDEGAQCIH-NKTAYWHGSA-N	419.406	2.100	30	40	HEEB	
CC(=O)/C(=C/NC(=S)N/N=C1\C(=O)Nc2ccccc21)C(=O)Nc1ccccc1C	102945979	QFNCVHAOHCUVJV-PTNGSMBKSA-N	421.482	2.227	30	40	HEEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCO	2342672	VGWOGBORQHYUHQ-XMMPIXPASA-N	416.433	2.407	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2	4291639	UZDQDWICXSTZKD-MRXNPFEDSA-N	409.442	2.013	30	40	HEEB	
COC(=O)N(C)C[C@@]12C=C[C@@](C)(C/C(=N/NS(=O)(=O)c3ccc(C)cc3)C1)O2	4293480	PQWGMTBBBOPWLY-KAWDUZDYSA-N	407.492	2.205	30	40	HEEB	
NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccccc1)N2CC1CCCCC1	8296118	ZFYAJBXYXPVPNM-GJZTYRRGSA-N	403.548	2.267	30	40	HEEB	biogenic,in-vitro
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CC2)n(C[C@@H]2CCCO2)c1C	8394053	MPEQLJBAPMVPBI-AWEZNQCLSA-N	401.496	2.208	30	40	HEEB	
CCOc1ccc(NCC(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)N(C)C	12522802	XBJRZQBGAAREEV-UHFFFAOYSA-N	416.503	2.452	30	40	HEEB	
CC(C)n1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	13058220	QIVUFAFMXMPCET-UHFFFAOYSA-N	422.536	2.060	30	40	HEEB	
O=C(C[C@@H]1NC(N/N=C/c2ccc(F)cc2)=NC1=O)Nc1ccccc1OC(F)F	71288846	JTWACQJNUSBICD-WUJFOHIQSA-N	419.363	2.234	30	40	HEEB	
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCN(c2cccc(F)c2C#N)CC1	30359052	QOMXAEYPZBDGGU-UHFFFAOYSA-N	404.423	2.425	30	40	HEEB	
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(c4ncccn4)CC3)C(=O)O[C@@H]1C2	61999358	BUWIFPKVTZBSPO-SYNBWIPHSA-N	412.534	2.126	30	40	HEEB	
N#Cc1cccnc1N1CCC(CNC(=O)CCS(=O)(=O)c2ccccc2)CC1	70929343	PEYHNJLDPGODDT-UHFFFAOYSA-N	412.515	2.150	30	40	HEEB	
C=C1C(=O)O[C@H]2/C=C(\C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12)O3	100062520	NTACYUQODXBPIK-YGBDPKHTSA-N	416.426	2.097	30	40	HEEB	biogenic,in-vitro
COC(=O)COc1c(Cl)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1OC	112254850	KFHIUHAEERDWIO-QJLAFBBNSA-N	418.833	2.041	30	40	HEEB	
COC(=O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081803590	JDJDFHUUYYEAIZ-HZGBGQKMSA-N	410.426	2.231	30	40	HEEB	
CN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)CC1	4856137	UENVFQDXWKMLAB-IBGZPJMESA-N	414.513	2.348	30	40	HEEB	
CN(C)S(=O)(=O)c1cccc(/N=C(\O)COC(=O)c2ccc3c(c2)OCO3)c1	5951119	GLJNIANGQHLYLP-UHFFFAOYSA-N	406.416	2.111	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)C1CC1	8995189	HLXYXWUBZSTMIV-OVJMFRMASA-N	415.334	2.461	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1cccc([N+](=O)[O-])c1	35388707	RYXJYPORALYOKQ-OOSNJVJTSA-N	417.414	2.093	30	40	HEEB	
C=CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(S(N)(=O)=O)ccc21	100874594	NDWWFWVKQYXFBV-ZPHPHTNESA-N	418.456	2.186	30	40	HEEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	101308481	XWRRBLYOSOBOPC-FTOQEHEOSA-N	403.407	2.220	30	40	HEEB	
NC(N)=NS(=O)(=O)c1ccc(NCc2c3ccccc3[n+]([O-])c3ccccc23)cc1	32067623	RYPHBQJTSJNOAY-UHFFFAOYSA-N	421.482	2.201	30	40	HEEB	
C#CCn1/c(=N/C(=O)c2ccc(OCC)cc2)sc2cc(S(N)(=O)=O)ccc21	100875729	XDQPEIDYXZERCO-VZCXRCSSSA-N	415.496	2.123	30	40	HEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)c1ccccc1	101317916	GTOKUFFJVVAUCD-VVHMEEEESA-N	416.480	2.331	30	40	HEEB	
CC(=O)O[C@@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2131245	HDEDWNHZBWFQCB-TXNHZKHASA-N	404.503	2.352	30	40	HEEB	biogenic
C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H]3CCS(=O)(=O)C3)c(=O)oc2c1	9304282	SPDGDVABUFHIBW-OAHLLOKOSA-N	419.499	2.292	30	40	HEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1F	13719318	GALJLPHNNRWDBF-SFHVURJKSA-N	400.454	2.316	30	40	HEEB	
C[C@]1(CCc2ccccc2)NC(=O)N(/N=C(\O)c2cc(N3CCOCC3)ccn2)C1=O	23994694	AOBXKIXMBXYIMC-JOCHJYFZSA-N	423.473	2.081	30	40	HEEB	
CCOc1ccc(S(=O)(=O)/N=C(O)/C=C/c2ccc(S(=O)(=O)NC)cc2)cc1	84809358	QSLPEBYBHPKXJZ-AWNIVKPZSA-N	424.500	2.352	30	40	HEEB	
COc1ccc(C(=O)NN2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1OC	3213687	ZFFFFJRBNCRFJL-UHFFFAOYSA-N	410.455	2.171	30	40	HEEB	
Cc1nn(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)c(=O)c(C#N)c1C	13004874	LDHVYGCLQLNNRL-OAHLLOKOSA-N	419.363	2.038	30	40	HEEB	
COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	32506931	BAVLZAIMQZQNIN-SCEFNNRXSA-N	412.533	2.351	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	32507001	KPMSVASSEQRABK-MPEFFXGESA-N	412.533	2.351	30	40	HEEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	40135016	BMJHPZMOVOKRMT-JZJYNLBNSA-N	411.480	2.439	30	40	HEEB	
CCOC(=O)CN1C(=O)[C@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc21	1163142	HFEYANZCSPBNRM-WCYCAPIHSA-N	423.421	2.185	30	40	HEEB	
CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)N1CCN(c2ccccc2)CC1	3318601	KMUHEZAGSJPVFO-MOSHPQCFSA-N	401.532	2.367	30	40	HEEB	
C=CCn1c(C)cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc12	4251029	WWNFHQWLRQYNIT-UHFFFAOYSA-N	401.829	2.485	30	40	HEEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(C)o1	12652434	QMXWCCUAQLVQKN-QGOAFFKASA-N	408.436	2.353	30	40	HEEB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCCSCc3ccccc3C#N)ccc21	12935092	ZOAYSVLOCUTQHL-UHFFFAOYSA-N	408.483	2.245	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)[C@@H]1CCCO1	17721023	XIKWUKBTBCTIIE-WMEAHMGQSA-N	400.909	2.120	30	40	HEEB	
O=C(C[C@@H]1NC(N/N=C/c2ccc(O)cc2)=NC1=O)Nc1cccc(C(F)(F)F)c1	71288545	ABMVVDSEJDVEQM-MQEPLNOPSA-N	419.363	2.218	30	40	HEEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)oc2c1C	79479805	XTMUFSDXCASQHS-HNNXBMFYSA-N	419.499	2.211	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)c(OC)c1	102745173	IPOYGDRGJFWKBW-WOOAAIBNSA-N	411.458	2.082	30	40	HEEB	
CCOc1cc(/C=N/NC(N)=S)ccc1OS(=O)(=O)c1ccc(OC)cc1	2777373	SSFBJMYJLFJNAB-YBFXNURJSA-N	409.489	2.029	30	40	HEEB	
COc1cc(C#N)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	5629879	GKJHNECWHQKBQS-UHFFFAOYSA-N	415.471	2.369	30	40	HEEB	
Cc1cc(C)c(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	6498696	DMTKUPITYDFFGU-JCFLCSRNSA-N	424.544	2.468	30	40	HEEB	
COCCNS(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1	32899119	QRMSKDQGLUEORJ-UHFFFAOYSA-N	413.455	2.093	30	40	HEEB	
CCCCOc1cccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310482	FEMOJASYVQWWLF-FTFAEBDGSA-N	407.517	2.381	30	40	HEEB	
COc1ccc([C@@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1	102736603	IQOXWILYFGBFIQ-YDJIHCHBSA-N	424.501	2.475	30	40	HEEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O2	102901860	OVKMZYYXBRYURH-GDNBJRDFSA-N	402.384	2.486	30	40	HEEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)C(=O)NC1=S	408902803	LKVOMQZMJOSORN-DHZHZOJOSA-N	406.261	2.164	30	40	HEEB	
O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2	1547205978	LFAIODFPRGPKSV-JBXOJTMHSA-N	403.394	2.341	30	40	HEEB	
Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CC[C@H]2CN(c3ccc(C#N)cn3)C[C@H]21	1889179550	UHUATFGLVDSWHR-ZWKOTPCHSA-N	414.535	2.247	30	40	HEEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	5307800	VKNBCNVQIYOKIY-BAPHUIKESA-N	418.924	2.369	30	40	HEEB	
Cc1nn(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c(=O)c(C#N)c1C	7385601	UYCNMDNDBGOSMD-NRFANRHFSA-N	410.474	2.407	30	40	HEEB	
CC(C)(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2	8974916	JRDZHZLBVCSWHI-GLMREEGCSA-N	424.544	2.495	30	40	HEEB	
N#Cc1cc([N+](=O)[O-])cn(Cc2nc3ccccc3c(=O)n2Cc2ccco2)c1=O	12772329	HRTCYYQKJKBKSP-UHFFFAOYSA-N	403.354	2.028	30	40	HEEB	
Cc1cccc(C)c1NC(=O)CN1CCN(C[C@H](O)COc2ccc(C#N)cc2)CC1	32721120	DYOKXRNJZYSQJL-NRFANRHFSA-N	422.529	2.171	30	40	HEEB	
N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4ccncc4)CC3)c2c1	40266658	MXJQBKAYHBRJBO-NRFANRHFSA-N	405.458	2.409	30	40	HEEB	
COc1ccc(CCN2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302786	SPTLSWGCVONJKD-YTLYVFJMSA-N	410.561	2.381	30	40	HEEB	
COC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccccc1C#N	206806188	SWSGSLWNGVCDJY-ZBFHGGJFSA-N	404.419	2.081	30	40	HEEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C(\C)Cl)cc1	5197633	BDDNCRVEJRQCHM-XKPLIGQOSA-N	416.869	2.031	30	40	HEEB	
O=C(NCc1ccc(F)cc1)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1	9860296	HRNYOAXVRLRFKT-DLBZAZTESA-N	419.503	2.245	30	40	HEEB	
C=CCN1/C(=N/C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	17749777	LDKZUVYESXOJFQ-AYGAQVIVSA-N	400.909	2.002	30	40	HEEB	
CCOC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCCC3)CC1	20623481	FELZCCBOAOQERB-UHFFFAOYSA-N	408.458	2.304	30	40	HEEB	
Cc1cc(C)n2nc(CCCNC(=O)CCS(=O)(=O)C3CCCC3)c(C#N)c2n1	48231954	RXMDUAFMLZALIK-UHFFFAOYSA-N	417.535	2.014	30	40	HEEB	
C=CC[n+]1ccn(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	13596992	FPDJWKSBEFWKOH-UHFFFAOYSA-O	420.470	2.188	30	40	HEEB	
C=CCn1c(COc2ccccc2F)nnc1SCCN(C)S(C)(=O)=O	79107269	ZAIIXVSJCFVNCD-UHFFFAOYSA-N	400.501	2.166	30	40	HEEB	
CN1CCN(CC#CCOC2CCN(C(=O)c3c(F)cccc3Cl)CC2)CC1	1888853407	UUSCBESNIRUFOQ-UHFFFAOYSA-N	407.917	2.351	30	40	HEEB	
N#CCCN(CCC#N)C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N	3244776	GBFSFUMAVOCNTL-UHFFFAOYSA-N	419.514	2.484	30	40	HEEB	
CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N(C)[C@H]1CCS(=O)(=O)C1	5524559	DAVARWWTGNBBBP-NONDHBLVSA-N	407.414	2.113	30	40	HEEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@]12C(=O)N(C)c1ccccc12	24192889	MBPUJUIDVJWKNI-DEOSSOPVSA-N	419.481	2.347	30	40	HEEB	
COc1ccc(C(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)c(OC)c1OC	1888890433	KUBVPTQHHYTXLZ-IYBDPMFKSA-N	408.458	2.187	30	40	HEEB	
COC(=O)[C@]1([C@H](C(=O)c2ccccc2)c2ccccc2)N=C(S)NC(=O)[C@@H]1C#N	6385101	CXYWXJGJEYOAPJ-QYWGDWMGSA-N	407.451	2.120	30	40	HEEB	
CCn1cc(C#N)c(=O)n(Cc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)c1=O	32330805	DNTWRTMBKWAIRT-UHFFFAOYSA-N	409.467	2.091	30	40	HEEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OC	409352452	YXUZOCZUXDVUTF-UHFFFAOYSA-N	423.425	2.273	30	40	HEEB	
CCOCCCNC(=O)c1csc(Nc2nccc([C@H]3CCCN3CC#N)n2)n1	585294879	VSNWFQRDFSWRFJ-MRXNPFEDSA-N	415.523	2.494	30	40	HEEB	
Cn1c(C(=O)NCc2cccs2)nc2c1CCN(C(=O)C1(C#N)CCCC1)CC2	1565555471	BDLYUEDGINWMJM-UHFFFAOYSA-N	411.531	2.423	30	40	HEEB	
CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1	1772820620	SLCNIAWQMQCAFR-OAHLLOKOSA-N	405.466	2.060	30	40	HEEB	
N/C(=N\c1ccc(S(N)(=O)=O)cc1)S[C@@H]1SC(=O)N(c2ccccc2)C1=O	6133845	RCYQIVOHNPRPLU-CQSZACIVSA-N	422.513	2.240	30	40	HEEB	
COCCN1C(=O)[C@H](/C=N/N=C(c2ccccc2)c2ccccc2)C(=O)NC1=S	6785361	CQAGOUUWLGYKEQ-FEMWLQECSA-N	408.483	2.016	30	40	HEEB	
C=CCn1c(SCn2nnc3c(cnn3-c3ccccc3)c2=O)nnc1C1CC1	79101640	LDRSYDWXOVFDIF-UHFFFAOYSA-N	406.475	2.382	30	40	HEEB	
N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCCN(c4ncccn4)CC3)c2c1	105827530	BYMSUJVSZHQVQG-LJQANCHMSA-N	406.446	2.198	30	40	HEEB	
COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccccc1C#N	206806112	SWSGSLWNGVCDJY-HOCLYGCPSA-N	404.419	2.081	30	40	HEEB	
Cc1nc(Nc2nc(C(=O)N3CCCO3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585294134	OQJMGDWPAHAZOO-CQSZACIVSA-N	413.507	2.466	30	40	HEEB	
COc1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1OC	4046383	LOEJVNJEUIDEDU-CCYMUMOUSA-N	418.453	2.315	30	40	HEEB	biogenic
CCCc1nc(N2CCN(CC(=O)NCc3ccco3)CC2)c(C#N)c2c1CCC2	6759089	GBDYISFNBHWJNE-UHFFFAOYSA-N	407.518	2.426	30	40	HEEB	
N#Cc1c(N2CCN(CC(=O)N3CCCC3)CC2)nc(-c2ccco2)c2c1CCC2	6760793	MPIOTNHXNQUXTI-UHFFFAOYSA-N	405.502	2.446	30	40	HEEB	
COc1cc(C2CC(=O)C(=C3N[C@@H]4CCCC[C@H]4N3)C(=O)C2)cc(OC)c1OC	9287975	AIQQXMKFPLNZFO-HUUCEWRRSA-N	400.475	2.444	30	40	HEEB	
N#Cc1ccc(CN2CCCN(C(=O)CCN3C(=O)COc4ccccc43)CC2)cc1	12916629	ZYKXMBJBXJTUIM-UHFFFAOYSA-N	418.497	2.408	30	40	HEEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	101318031	LSBSXXISBAPAEN-HZXHBTMASA-N	410.517	2.453	30	40	HEEB	
C[C@@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc(C#N)cc1	7574500	BIGXAOGKKGCALL-CQSZACIVSA-N	412.446	2.073	30	40	HEEB	
N#Cc1ccsc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	9663361	GUQFENWWFAGPNB-UHFFFAOYSA-N	419.484	2.200	30	40	HEEB	
C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N3CCCC3)cc2OC(C)C)C1=O	13732522	XQUNRFUKLYIVDE-UHFFFAOYSA-N	407.492	2.213	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)c2c[nH]c3ccccc23)CC1	14925003	WNLPHLDLHSNKSL-UHFFFAOYSA-N	408.483	2.229	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccc(O)cc2)[C@@H](c2ccccc2OC)N2NN=NC2=N1	15080767	IAMNPZCQQHGFTA-QGZVFWFLSA-N	407.386	2.309	30	40	HEEB	
COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc(N3CCOCC3)[nH]c(=O)c21	20673874	CVJPDTXVHYMREI-KRWDZBQOSA-N	408.458	2.180	30	40	HEEB	
CC1CCN(c2ncc(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)n2)CC1	96318826	SMOOKBJHIPJQPG-UHFFFAOYSA-N	419.533	2.345	30	40	HEEB	
C=CCOc1ccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	218433151	NWTXIDNBYHUNGT-UHFFFAOYSA-N	418.471	2.427	30	40	HEEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@@H](C)SCC(=O)Nc1ccc(F)cc1	6124789	VGBDRRYDIFRDKF-YJYMSZOUSA-N	409.483	2.484	30	40	HEEB	
COc1cc(/C=N/n2c(S)nnc2-c2cc(C)n[nH]2)cc(OC)c1OC(C)=O	9242494	JLZAWZLTSWRGMA-QGMBQPNBSA-N	402.436	2.090	30	40	HEEB	
C=C(C)CN(CC)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	12760515	DYTHZGHOAJOHSH-VQHVLOKHSA-N	408.520	2.154	30	40	HEEB	
C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N	13011222	DWFLNXSEWSSRCD-AWEZNQCLSA-N	416.459	2.307	30	40	HEEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)c1	13682738	LSLKIZJAMUMVGS-LJQANCHMSA-N	412.490	2.185	30	40	HEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32504114	LJMTZJBPJSARGV-LMCNMRDDSA-N	412.533	2.351	30	40	HEEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3F)cc2)C1	4553351	HAYLRJOBMYYFEG-OAHLLOKOSA-N	411.433	2.498	30	40	HEEB	
CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C	13011155	NBZYENRRYQEVOY-UHFFFAOYSA-N	400.504	2.143	30	40	HEEB	
CCN(CC)S(=O)(=O)c1cccc(N/N=C2/C(=O)Oc3ccccc3C2=O)c1	13118389	CUBAPUMRGSWHBL-HEHNFIMWSA-N	401.444	2.287	30	40	HEEB	
CCc1c(/C(O)=N/S(=O)(=O)c2ccc(CNC(N)=O)cc2)cnn1C(C)(C)C	48326406	UFFUPKPVKWDGIL-UHFFFAOYSA-N	407.496	2.062	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(C)(=O)=O	409140803	FWQOZCCROXGCOI-UHFFFAOYSA-N	401.488	2.316	30	40	HEEB	
COCCCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12	2252808	DWGMIRCNXBJFEY-DHRITJCHSA-N	403.446	2.210	30	40	HEEB	
CCn1cc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)c(C)n1	2733203	COLCQYMDFCLWKK-REZTVBANSA-N	403.472	2.465	30	40	HEEB	
O=C(CO/N=C/c1ccccc1OC(F)F)N1CCN(C(=O)c2ccco2)CC1	3337531	KHGNTZWMCRJHHM-WSDLNYQXSA-N	407.373	2.216	30	40	HEEB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\Nc1ccc(S(=O)(=O)O)cc1	13574778	QCSGRCDUEFHUID-SDXDJHTJSA-N	403.376	2.032	30	40	HEEB	
N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4ccncc4)CC3)c2c1	40266659	MXJQBKAYHBRJBO-OAQYLSRUSA-N	405.458	2.409	30	40	HEEB	
C=CCN(c1ccc(C(=O)NCCOc2ccccc2OC)cc1)S(C)(=O)=O	223923923	WMQZQKPPXRIZSW-UHFFFAOYSA-N	404.488	2.456	30	40	HEEB	
COc1cc(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)ccc1O	4045864	AZVDQTUZTHUPIO-AMFJNGDOSA-N	418.453	2.358	30	40	HEEB	biogenic
CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(OC)c(OC)c1	100885128	ZNVQSMZKLSSQDP-HLSQGVMCSA-N	423.462	2.131	30	40	HEEB	
COC(=O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	524731744	JDJDFHUUYYEAIZ-CQUHBBLWSA-N	410.426	2.231	30	40	HEEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1	5544671	ZBAGMJIUQMLNQC-HXUWFJFHSA-N	423.469	2.001	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1OC	5576845	HAHKPTAUTXGZPA-LFVOPCPISA-N	411.458	2.082	30	40	HEEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)cc1	9014276	KTPRCAPIGNLNGY-FOKLQQMPSA-N	422.420	2.065	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	59528243	VXLNNRNWOGKRPL-JZYPGELDSA-N	402.487	2.128	30	40	HEEB	
C#CCn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(S(N)(=O)=O)ccc21	100875742	TVMSJABESXGXAS-FXBPSFAMSA-N	407.423	2.003	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245229456	YFEZECGXTFWDPY-WBQJSMBASA-N	420.556	2.351	30	40	HEEB	
N#Cc1ccc(N2C[C@H]3CCN(S(=O)(=O)c4ccc(OC(F)F)cc4)[C@H]3C2)nc1	1889213082	RPFVYKOCLYFQRN-PBHICJAKSA-N	420.441	2.454	30	40	HEEB	
C=CCOc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OCc2ccccc2)cc1	8073583	NWAFZKVHECBRME-HXUWFJFHSA-N	408.454	2.326	30	40	HEEB	
C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O	9125637	PJIGBANBRGAJIK-QGZVFWFLSA-N	419.279	2.169	30	40	HEEB	
C=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1	22712421	KAKMFJYNZDTEDN-ZDUSSCGKSA-N	409.537	2.270	30	40	HEEB	
Cc1nc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c2ccncc2n1	1889136211	FUMSBFZMJMDXMU-UHFFFAOYSA-N	422.577	2.348	30	40	HEEB	
COc1ccccc1NC(=O)C(=O)[C@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	1629316	RUTCBXJQCJIAAL-INIZCTEOSA-N	411.330	2.072	30	40	HEEB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)/N=C3/NCCS3)cc2)cc1	3417691	PIUJUTDWSVZOAJ-UHFFFAOYSA-N	419.528	2.418	30	40	HEEB	
C/C(=N\OCC(=O)OCc1nc2ccsc2c(=O)[nH]1)c1ccc2c(c1)OCO2	8184534	AWABEWIDRPRIQH-UFFVCSGVSA-N	401.400	2.197	30	40	HEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccco2)cc1	9013546	FYLLXNGAZRDKQN-GOSISDBHSA-N	401.415	2.266	30	40	HEEB	
C[C@H](NCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)c1ccccc1	13058602	BQHKCLVXOMDWDH-HNNXBMFYSA-N	400.504	2.447	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)[C@@H]1CCCO1	15894544	JMYXXHYELQOIDT-ZRZOISBFSA-N	414.936	2.116	30	40	HEEB	
C=CCN1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2C[C@@H]2CCCO2)CC1	20140771	XNHVCGDGGSNXDX-OALUTQOASA-N	402.930	2.399	30	40	HEEB	
C=C(C)Cn1c(N/N=C/c2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	7348103	DVCPYSHYISCXKQ-ODCIPOBUSA-N	404.833	2.248	30	40	HEEB	
COc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1OCC(=O)Nc1cccc(C)c1	11905651	DSEXICRDMQXUBT-SSDVNMTOSA-N	422.445	2.254	30	40	HEEB	
N#CCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1	12816639	HEOQAXPLGJFKKX-UHFFFAOYSA-N	404.470	2.432	30	40	HEEB	
CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)CC1	20609769	VDRCIIMBFOKFJW-FDNYNCRQSA-N	406.523	2.288	30	40	HEEB	biogenic
CN(CCC#N)C(=O)COC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1	22978753	UAQWRBGTVNDZOR-UHFFFAOYSA-N	405.410	2.012	30	40	HEEB	
O=C(CCC(=O)N1CCN(c2ccccn2)CC1)/N=C1/N[C@@H]2CCCCC[C@@H]2S1	41127869	AGTRKEAIPDBKHA-SJORKVTESA-N	415.563	2.431	30	40	HEEB	
Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408964692	FETQDSXLXSTZAL-UFFVCSGVSA-N	414.447	2.491	30	40	HEEB	
COC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409403724	AVNIOHYGSUCTIN-XJSUSFSXSA-N	402.834	2.421	30	40	HEEB	
C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3cc(OC)cc(OC)c3)no2)c1=O	38652777	YXRQVNOKSHLGRY-UHFFFAOYSA-N	420.425	2.465	30	40	HEEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCCNC2=O)nnc1-c1ccc(OC)cc1	40127454	IMJLPABSAGUZAX-MRXNPFEDSA-N	415.519	2.017	30	40	HEEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	58163365	UFHQBRXIFLRUHZ-HNNXBMFYSA-N	416.478	2.031	30	40	HEEB	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	1670692436	ILAMNOPGCDTPFR-KRWDZBQOSA-N	406.421	2.362	30	40	HEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1	12324030	XKRBECUIAPNJMZ-SFHVURJKSA-N	409.446	2.495	30	40	HEEB	
O=C(Cn1cc(/C=N\N2C(=O)c3ccccc3C2=O)c2ccccc21)N1CCOCC1	408852457	LBCWWKGXDTWHIK-CFRMEGHHSA-N	416.437	2.130	30	40	HEEB	
O=C1/C(=N\S(=O)(=O)c2cccs2)C(N2CCOCC2)=C(O)c2ccccc21	4940405	PHJVSDBJGGOOKQ-CYVLTUHYSA-N	404.469	2.333	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	5489437	XKTCJJSMGWKKRS-YHCMSDNUSA-N	416.908	2.196	30	40	HEEB	
C=CCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1	22278426	JQTHXYPSKZGMPY-UHFFFAOYSA-N	417.487	2.151	30	40	HEEB	
CCOc1ccccc1N/N=C1\C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1	101405700	YTDJVOOKOWFWEX-PGMHBOJBSA-N	412.431	2.252	30	40	HEEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccccc2F)C1=O	408531012	GHIVVGLKMUREDW-LLVKDONJSA-N	400.322	2.344	30	40	HEEB	
Cc1ccc(-c2c(C#N)c(O)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1	1650972	PWZGPJHLSBUICT-UHFFFAOYSA-N	406.423	2.205	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(C(=O)OC)cc2)N2NN=NC2=N1	2486341	UVAZNMHGXJBZOV-KRWDZBQOSA-N	419.397	2.381	30	40	HEEB	
N#CCc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	8126669	MUMSHYSSGLDWQC-UHFFFAOYSA-N	415.471	2.221	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccn2)/C1=C(O)/C=C/c1ccco1	8973291	RRIUNCGUCPAJHL-RELBZOEZSA-N	423.469	2.375	30	40	HEEB	
C=CCOC(=O)c1sc(NC(=O)CN2CCO[C@@H](C)C2)c(C(=O)OCC)c1C	22130716	JIXIDEBBJPPUSR-LBPRGKRZSA-N	410.492	2.235	30	40	HEEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	101308470	XWRRBLYOSOBOPC-NKTAYWHGSA-N	403.407	2.220	30	40	HEEB	
NC1=C(c2ccccc2)C(=O)CN1c1ccc(S(=O)(=O)NCc2ccco2)cc1	3178343	KCRGKDLRSFWPDF-UHFFFAOYSA-N	409.467	2.475	30	40	HEEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	5396694	JCHGXFVVQCSPFO-KXUCEINESA-N	410.517	2.058	30	40	HEEB	
Cc1c(Cl)cccc1N1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	5516367	RBYJRFYESXUGLA-VLCBPTRESA-N	416.908	2.115	30	40	HEEB	
COc1cc(/C(C)=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc(OC)c1OC	9425367	VUYWCFXLNXSLFQ-VXLYETTFSA-N	424.435	2.104	30	40	HEEB	
C#CCn1/c(=N/C(=O)CSCC(=O)Nc2cc(C)on2)sc2ccccc21	100825518	KJOQELPQGUXWOL-ZZEZOPTASA-N	400.485	2.432	30	40	HEEB	
C=CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)s1	224340206	KQHSPSDTORVWFE-UHFFFAOYSA-N	414.534	2.084	30	40	HEEB	
CCOc1ccccc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1	8935217	YTDJVOOKOWFWEX-LTGZKZEYSA-N	412.431	2.252	30	40	HEEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/Nc3ccc([N+](=O)[O-])cn3)C(=O)NC2=S)cc1C	408749201	FMYCWLWQRJTJCB-IEEVUCOHSA-N	412.431	2.068	30	40	HEEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(O)c(OCC)c2)C1=O	4690523	WODARCYSMDMNOC-YRNVUSSQSA-N	414.199	2.474	30	40	HEEB	
Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=S)NCCN1CCOCC1	20786450	KBJQQEMIFYHKOJ-WSDLNYQXSA-N	424.933	2.103	30	40	HEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCN(C)C)C[C@H]1C)C2=O	604404326	FDCPXTSZYJPTAL-GIPWTMENSA-N	408.882	2.315	30	40	HEEB	biogenic
N#Cc1c(CCCCCNC(=O)Cn2c(-c3cccs3)n[nH]c2=S)n[nH]c1N	12549531	XOQQYYVAFAUGOC-UHFFFAOYSA-N	416.536	2.375	30	40	HEEB	
C=CCSc1nnc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)s1	16695015	LHTFNMSIOSLTFV-KRWDZBQOSA-N	403.489	2.222	30	40	HEEB	
C[C@H](NC(=O)c1cccs1)C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N	32827956	WHDZFFOJDCBJQL-AWEZNQCLSA-N	422.514	2.255	30	40	HEEB	
N#CCc1cccc(C(=O)N2CCN([C@H]3CCCN(CC(F)(F)F)C3=O)CC2)c1	95998276	JJPRVVRCMIYQRC-KRWDZBQOSA-N	408.424	2.064	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	118913190	SYWHXTATXSMDSB-UDZABEMNSA-N	422.493	2.445	30	40	HEEB	
CCc1cccc(CC)c1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	9266803	UZQHIXTVVPGLSG-ZVTPFLCHSA-N	424.544	2.278	30	40	HEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	13555822	AIRUWYNQFSVULX-LSKJCDIDSA-N	410.517	2.105	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)c(OC)c1	13731248	RVFPIUYMLZBCNE-LJQANCHMSA-N	411.458	2.239	30	40	HEEB	
Cc1cccc(NC(=O)/C(=N/N)[C@@H](c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1C	17214739	CHABIGCZQYAMIZ-ZDSQJECRSA-N	423.389	2.426	30	40	HEEB	
C#CCCN1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)CC1	58055495	GNIHNFIQFUDWML-RTBURBONSA-N	417.575	2.134	30	40	HEEB	
C=CCNC(=O)C1=NO[C@@H](CNC(=O)c2c(-c3ccccc3Cl)noc2C)C1	4073651	SLJGLAUYNRRNKU-GFCCVEGCSA-N	402.838	2.480	30	40	HEEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3F)cc2)C1	4553352	HAYLRJOBMYYFEG-HNNXBMFYSA-N	411.433	2.498	30	40	HEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	32504108	LJMTZJBPJSARGV-KDTXOIQASA-N	412.533	2.351	30	40	HEEB	
N#Cc1ccc(NC(=O)COC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1Cl	97412093	HMQDFRMIABOUEO-GASCZTMLSA-N	417.849	2.259	30	40	HEEB	
C#CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc([N+](=O)[O-])ccc21	101042172	PSUOHBSGFQYEDA-HNENSFHCSA-N	415.452	2.389	30	40	HEEB	
C=CCN1C[C@@H](C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)CC2)CC1=O	19128456	GXZRPLVSRUIVCC-YESZJQIVSA-N	421.492	2.455	30	40	HEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCc3ccco3)nnc12	68966550	ABVQKXALIKXDAY-UHFFFAOYSA-N	409.471	2.274	30	40	HEEB	
COc1cc(C2CC(=O)C(=C3N[C@H]4CCCC[C@@H]4N3)C(=O)C2)cc(OC)c1OC	9287967	AIQQXMKFPLNZFO-GJZGRUSLSA-N	400.475	2.444	30	40	HEEB	
N#CCCN(CCO)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	72309011	UBINCRZYMGOQNL-UHFFFAOYSA-N	406.530	2.128	30	40	HEEB	
Cc1nnc(=O)[nH]c1N/N=C/c1cc(Br)c(O)c(Br)c1	3946849	NKJOMANULUNTAU-LNKIKWGQSA-N	403.034	2.150	30	40	HEEB	
CCCCCCCC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	102819239	UODZRTYVCHBXNR-MRXNPFEDSA-N	416.565	2.451	30	40	HEEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1	102872870	PIWQHXZIUYXHFK-WENBPLFZSA-N	419.485	2.329	30	40	HEEB	
Cc1ccccc1/N=C(/Cc1nc2c(O)nc(=O)n(C)c2[nH]c1=O)c1ccccc1	1616030404	AQHQURKUBOPDOY-KQWNVCNZSA-N	401.426	2.394	30	40	HEEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(/C)Cl)cc1	4696890	OOAZCEMEMBMMDA-ZKRKXYIJSA-N	402.842	2.021	30	40	HEEB	
COc1ccc(CCNC(=O)C[C@@H]2S/C(=N\CCC(C)C)NC2=O)cc1OC	7140945	IFBKFALOOUMOSG-KRWDZBQOSA-N	407.536	2.386	30	40	HEEB	
Cc1cnc2c(S(=O)(=O)N3CCN(c4nnc(C)c(C)c4C#N)CC3)cccc2c1	25573336	KXTGAGLKFOAWKB-UHFFFAOYSA-N	422.514	2.333	30	40	HEEB	
NS(=O)(=O)c1ccc2nc(N/C=C3/C(=O)Oc4ccccc4C3=O)sc2c1	44827562	GLSAAZCQGQLQTH-DHZHZOJOSA-N	401.425	2.041	30	40	HEEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	100230221	ZEKGQEHRWPBNLZ-PJKIVZLESA-N	403.232	2.247	30	40	HEEB	
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(C#N)cc2)cc1	7890520	BZFQARLGOXCDHR-UHFFFAOYSA-N	401.488	2.284	30	40	HEEB	
CN(CC(=O)NCCSCc1ccccc1C#N)Cc1nc2ccccc2c(=O)[nH]1	24809108	PLDCQMHZFNYSJX-UHFFFAOYSA-N	421.526	2.276	30	40	HEEB	
N/C(S)=N\N=C\c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1	6093671	UYKWMBZZQYPKCP-KEBDBYFISA-N	402.461	2.116	30	40	HEEB	
N/C(=N\c1ccc(S(N)(=O)=O)cc1)S[C@H]1SC(=O)N(c2ccccc2)C1=O	6133844	RCYQIVOHNPRPLU-AWEZNQCLSA-N	422.513	2.240	30	40	HEEB	
C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1	6479827	SLZDMXFFDLQRSJ-LVZFUZTISA-N	421.544	2.375	30	40	HEEB	
CCOc1cc(/C=N\NC(=N)C(=N)N/N=C\c2ccc(O)c(OCC)c2)ccc1O	104369287	RUPDERXURICXBJ-CBSQCECLSA-N	412.450	2.397	30	40	HEEB	
COC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccccc1C#N	206806226	SWSGSLWNGVCDJY-GDBMZVCRSA-N	404.419	2.081	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)cc1)c1ccccc1	20028364	UGFIWYJCCQLTSL-FQEVSTJZSA-N	408.454	2.303	30	40	HEEB	
CCCCCCCC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	102819242	UODZRTYVCHBXNR-INIZCTEOSA-N	416.565	2.451	30	40	HEEB	
CC(=O)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-]	409405411	GYZOGXZXFOMJJN-FCIDVOKBSA-N	403.778	2.315	30	40	HEEB	
Cc1ccc(C)c(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	5488660	YKWSHMXRCXLATA-NOJWBWKLSA-N	410.517	2.160	30	40	HEEB	
CCOC(=O)c1nc[nH]c1/N=C1\S[C@H](CC(=O)OC)C(=O)N1Cc1ccccc1	16956725	UISBPEQHNCMOHH-AIZVWQMJSA-N	416.459	2.281	30	40	HEEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C[C@H]1Oc2ccccc2NC1=O	24091680	MEEDHFFGSYZJPI-CQSZACIVSA-N	415.427	2.212	30	40	HEEB	
COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312725	NCRUEMQVGGFUTO-DGKZKERLSA-N	412.533	2.351	30	40	HEEB	
CC(C)(C)CNC(=O)c1ccc(C(=O)Nc2[nH]nc(N3CCOCC3)c2C#N)cc1	1532115006	ZWYNWDAQGLCNGR-UHFFFAOYSA-N	410.478	2.146	30	40	HEEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccs1)N1CCOCC1	23106791	SNXPLOSHDUWSAB-MRXNPFEDSA-N	418.906	2.401	30	40	HEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)c(OC)c1	102928695	MGJGTGROALJGEM-WOOAAIBNSA-N	413.426	2.478	30	40	HEEB	
C=CCn1c(C)cc(C(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)c1C	5271611	ODVKWJPRZQYHLO-UHFFFAOYSA-N	405.520	2.366	30	40	HEEB	
CCOC(=O)/C(=C\c1cccs1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	6497360	AQTXPQSEHQRCMN-UVTDQMKNSA-N	405.453	2.108	30	40	HEEB	
COc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc(OC)c1OC	9138712	HTNDBSDEDQGZDY-UHFFFAOYSA-N	415.358	2.288	30	40	HEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(Cc2ccccc2)CC1	32824493	HFIQAJWQFOTABK-UHFFFAOYSA-N	402.502	2.495	30	40	HEEB	
C#Cc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)c1	40047070	VMKVAJUHNGYQAU-UHFFFAOYSA-N	413.499	2.067	30	40	HEEB	
CCCCOc1cccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310489	FEMOJASYVQWWLF-XSAFGROZSA-N	407.517	2.381	30	40	HEEB	
CCCCOc1cccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310529	VTAGUGHECZCXPU-SMXHQDLGSA-N	412.533	2.113	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1	102738091	WAWWNPWGKKUJOX-LFVOPCPISA-N	420.473	2.140	30	40	HEEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)OC(C)C	409406059	PUMBCNZRCXZVPU-KODHJQJWSA-N	412.442	2.167	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCCCC(=O)c2ccc(F)cc2)cc1	5427538	ANPBBWCCEFBQRC-UHFFFAOYSA-N	404.419	2.182	30	40	HEEB	
C=CCOc1ccc(CN(C)CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1	6979061	JQZXIRUDNGOPQD-UHFFFAOYSA-N	414.506	2.215	30	40	HEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	102926392	LSJMWFBYZYHLDC-WENBPLFZSA-N	405.458	2.021	30	40	HEEB	
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	605696253	VSDQEFASULYSDB-RVUAFKSESA-N	402.487	2.369	30	40	HEEB	
N#Cc1c(N2C[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]3C2)nc2sccn12	1888914106	GHPYAZWASWFUDJ-IYBDPMFKSA-N	413.528	2.165	30	40	HEEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	5246955	KLODGXDOIPQICJ-VFXRXHLTSA-N	407.286	2.210	30	40	HEEB	
CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N(CCC#N)c1ccccc1	5574980	VATXDPFNBCOQSF-UHFFFAOYSA-N	401.444	2.162	30	40	HEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccnc1	6275589	GEQHQQAXDTVPSW-NHFXJNLRSA-N	423.469	2.226	30	40	HEEB	
COc1ccc2cc(CN(C)C(=O)Cn3cc([N+](=O)[O-])cc(C#N)c3=O)ccc2c1	7534852	HMNMPURNHUEWJT-UHFFFAOYSA-N	406.398	2.449	30	40	HEEB	
COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1	9242361	APGSZBDDLOCFDY-KRWDZBQOSA-N	403.456	2.344	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1ccc2c(c1)OCO2	9423101	OYZZENQCBVPDKY-CLOLTHTBSA-N	416.480	2.331	30	40	HEEB	
C[C@H](Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)NC1(C#N)CCCCC1	25956146	WMDDYISPTYHHRY-ZDUSSCGKSA-N	416.507	2.237	30	40	HEEB	
CCCCN1C[C@]2([N+](=O)[O-])C=CC(=O)[C@@]([N+](=O)[O-])(C1)[C@@H]2CC(=O)c1ccccc1	100128991	NANYFGLPVQNYSC-MISYRCLQSA-N	401.419	2.161	30	40	HEEB	
C[C@@H](CC(=O)NCc1cnc(O)c2ccccc12)/N=C1/NS(=O)(=O)c2ccccc21	1155732979	BMSBPLDTJMWCFU-ZDUSSCGKSA-N	424.482	2.074	30	40	HEEB	
N#Cc1ccc(CN2CCN(c3ncnc4c3ncn4C[C@@H]3CCCO3)CC2)cc1	1888918159	LKXNZSOEPBGWTB-IBGZPJMESA-N	403.490	2.199	30	40	HEEB	
Fc1cncnc1N1CCC(OCC#CCN2CCN(c3ccccc3)CC2)CC1	1889133999	VKLGPMVYLLHLFI-UHFFFAOYSA-N	409.509	2.427	30	40	HEEB	
C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)[C@H](O)[C@@H]3O[C@]312	2054610354	FRYICJTUIXEEGK-FMFNGMCGSA-N	416.514	2.344	30	40	HEEB	
CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(C#N)cc2)n2nc(CCCO)nc2N1	4189390	KTZSBKJPQIDYMY-FQEVSTJZSA-N	415.457	2.397	30	40	HEEB	
C=CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1cccs1	4876015	TVHOVMQWGNAOGR-LJQANCHMSA-N	413.503	2.011	30	40	HEEB	
COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1OC	5445642	ZZLNKPXOQPYFAZ-IBGZPJMESA-N	411.410	2.455	30	40	HEEB	
CC(C)NC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCCC3)CC1	13624620	WFTGVFWURAASPN-UHFFFAOYSA-N	421.501	2.265	30	40	HEEB	
COc1ccc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)n2N)cc1OC	22127909	VJQCKEKFCPAYDA-UHFFFAOYSA-N	416.507	2.111	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(Cl)c1	4291688	DBQBIWPNSKUITJ-OAHLLOKOSA-N	401.850	2.298	30	40	HEEB	
CCOC(=O)c1c(C)nc2nn3c(N)c(C#N)nnc3c2c1-c1ccc(OC)cc1	4751840	PWTKCGCJNWNIEQ-UHFFFAOYSA-N	403.402	2.287	30	40	HEEB	
COCCn1c(SCC(=O)NC2(C#N)CCCCC2)nnc1-c1ccncc1	5935564	JDLURMUAOMEBLI-UHFFFAOYSA-N	400.508	2.421	30	40	HEEB	
N#Cc1ccc(N2C[C@@H]3[C@H](CCN3c3ccc4nnc(C(F)(F)F)n4n3)C2)nc1	1889175243	OTKHCWPLCPCMCY-CHWSQXEVSA-N	400.368	2.125	30	40	HEEB	
COc1ccc(CCNC(=O)C[C@H]2S/C(=N\CCC(C)C)NC2=O)cc1OC	7140946	IFBKFALOOUMOSG-QGZVFWFLSA-N	407.536	2.386	30	40	HEEB	
CCCOc1ccc([C@H]2C3=C(CCCC3=O)N3CCNC(=O)C3=C2C(=O)OC)cc1	10339291	YEORFHSQTKCCHJ-SFHVURJKSA-N	410.470	2.439	30	40	HEEB	
COc1ccc(S(=O)(=O)N(C)C)cc1N[C@H](C)C(=O)Nc1cccc(C#N)c1	5934699	BXJDGXJHHKUMND-CYBMUJFWSA-N	402.476	2.256	30	40	HEEB	
N#CCN1CCC(CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1	78878884	FPJWTMXKNZMZOP-UHFFFAOYSA-N	412.515	2.453	30	40	HEEB	
COc1cc(/C=N\N2C(=O)CSC2=S)cc(I)c1O	409340580	ZPSQHHDACZQLOG-PQMHYQBVSA-N	408.242	2.200	30	40	HEEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	6659986	GMOSTIOZGWZRLK-AMHNQIPVSA-N	409.316	2.241	30	40	HEEB	
N#CCCN(C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)c1ccccc1	3332350	CUKSLDOFZGTYAP-JOCHJYFZSA-N	404.426	2.163	30	40	HEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1	10546744	VRMBORBPBCWMLP-QGZVFWFLSA-N	422.510	2.494	30	40	HEEB	
CC(C)c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	4754929	CIOCDFJIOUOZAU-PXLXIMEGSA-N	411.510	2.114	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)[C@@H]1CCCO1	5307278	XIKWUKBTBCTIIE-MIXPVSJYSA-N	400.909	2.120	30	40	HEEB	
C[C@H](/N=C(\O)c1ccccc1F)c1nnc(SCC(=O)/N=C2\NCCS2)n1C	9263942	JVSYENMHEHZTEO-JTQLQIEISA-N	422.511	2.331	30	40	HEEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCO	9432000	NAVRQXQGKKLBJA-DEOSSOPVSA-N	416.433	2.326	30	40	HEEB	
CC[C@@H](C)[C@H](/N=C(\O)N1CC(O)=Nc2ccccc21)C(=O)N1CCC[C@H]1C(=O)O	13548206	YPHAYFLTWWLPTN-PVUWLOKVSA-N	402.451	2.499	30	40	HEEB	biogenic
C=CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	15276057	GSOBDHZUUAHYTL-OKFIXCSWSA-N	401.466	2.208	30	40	HEEB	
COc1cc(/C=C/C(=O)c2c(O)[nH]c(=O)n(CCc3ccccc3)c2=O)ccc1O	17782726	GAZCXYCGDRRVTL-CSKARUKUSA-N	408.410	2.095	30	40	HEEB	
CC(=O)Nc1ccc(NC(=O)C[C@H]2N=C(N/C(N)=N\c3ccc(C)cc3)N=C2O)cc1	22607441	XMAKCRCWHFNLIY-QGZVFWFLSA-N	421.461	2.213	30	40	HEEB	
Cc1ccc([C@@H](NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c2cccs2)cc1	31457814	UNGRXCUKTYWLMC-HXUWFJFHSA-N	420.494	2.492	30	40	HEEB	
N#CCCN(C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1	9491424	AJNCPBPBJVQSJY-UHFFFAOYSA-N	422.416	2.485	30	40	HEEB	
O=S(=O)(O)c1cc(O)c2c(/N=C\c3ccccc3O)cc(S(=O)(=O)O)cc2c1	13099031	DUCCKQSNXPFEGT-NVMNQCDNSA-N	423.424	2.495	30	40	HEEB	in-vitro
FC(F)(F)c1nn(CN2CCOCC2)c(=S)n1/N=C/c1ccc2c(c1)OCO2	20528701	KNZHVBRUSYUQCC-DNTJNYDQSA-N	415.397	2.333	30	40	HEEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2\C(O)=Nc3ccc([N+](=O)[O-])cc32)nc1	9412164	QKOHARKKJLIKER-UHFFFAOYSA-N	418.435	2.438	30	40	HEEB	
CS(=O)(=O)NC1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1	10043174	KFSYVSQRBSJBLJ-UHFFFAOYSA-N	424.592	2.231	30	40	HEEB	
C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O	13880789	OZWDIEGBBPWIEA-BOPFTXTBSA-N	415.496	2.411	30	40	HEEB	
C=C(C)CN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3ccc(OC)cc23)CC1	36358157	DJHOLLANLZEQGN-HXUWFJFHSA-N	401.463	2.054	30	40	HEEB	
O=C1Nc2ccccc2/C1=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1	59489821	ZWIKLKNCLMFBBM-UHFFFAOYSA-N	415.431	2.148	30	40	HEEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C\C(=O)c1cccc([N+](=O)[O-])c1)C(=O)O2	103742505	OIHRYGIABMIGAG-GDNBJRDFSA-N	402.384	2.486	30	40	HEEB	
O=C(O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409354290	BPFLIKRHQWDREO-UHFFFAOYSA-N	418.203	2.210	30	40	HEEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)O)c(OCC)c1	6154265	ZHXYPPNIUPDUSE-REZTVBANSA-N	404.286	2.129	30	40	HEEB	
Cc1ccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	12885434	BSWHWGFYKWCHEP-QGZVFWFLSA-N	413.499	2.167	30	40	HEEB	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Cc1csc(NC(=O)C2CC2)n1	32931306	HUBZXBLFIQRHND-UHFFFAOYSA-N	411.531	2.496	30	40	HEEB	
CCn1nnc2cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc21	34887560	YITYUBYJJXIOGD-UHFFFAOYSA-N	412.475	2.174	30	40	HEEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccccc3C#N)CC2)cc1	58136867	BDPVSPMLHHEKTC-UHFFFAOYSA-N	424.526	2.375	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	4082342	ALEXXDVDDISNDU-VVCDUNCFSA-N	404.503	2.352	30	40	HEEB	in-vitro
C=CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccccc1C	4876041	MWUZQESTKIEYNN-QFIPXVFZSA-N	421.501	2.258	30	40	HEEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@@H](C)SCC(=O)Nc1ccc(F)cc1	6124786	VGBDRRYDIFRDKF-BFUOFWGJSA-N	409.483	2.484	30	40	HEEB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccc(O)cc2)cc1	10232150	VYJZORYYALREOA-SFHVURJKSA-N	421.413	2.102	30	40	HEEB	
COc1ccc(OC)c(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1	16084212	ZZTCSKYKDWYPIT-UHFFFAOYSA-N	401.488	2.082	30	40	HEEB	
Cc1ccsc1/C=C1\Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O	22939628	QVGMPRZXSDXPIT-PDGQHHTCSA-N	400.500	2.488	30	40	HEEB	
CCOC(=O)/C(C#N)=c1/s/c(=C/c2ccc(OCC)cc2)c(=O)n1-c1ccccc1	1411932	LWACYOFBNVHQQZ-HFKRWNNZSA-N	420.490	2.364	30	40	HEEB	
CC(C)c1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302226	KFBBEJFFNDSURC-RHDHSSKXSA-N	410.517	2.276	30	40	HEEB	
CCOC(=O)[C@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1OC	409359981	OOGFBJLGPOPEKU-ZDUSSCGKSA-N	411.414	2.323	30	40	HEEB	
N#Cc1cccc(C(=O)N2Cc3cncn3[C@@H](C(=O)NCCc3cccs3)C2)c1	585096145	UWJWKDMPENDBLK-LJQANCHMSA-N	405.483	2.372	30	40	HEEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC	9926802	QUSMMRWVMLDANT-KRWDZBQOSA-N	410.470	2.295	30	40	HEEB	
CC(C)CCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3C[C@H](C)O[C@H](C)C3)c(C#N)c21	12531213	XTUVNUYVUCDLJQ-BETUJISGSA-N	423.521	2.215	30	40	HEEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1	20393025	WNZHFAJCFLCUBG-LJQANCHMSA-N	423.469	2.398	30	40	HEEB	
O=[N+]([O-])c1ccccc1CS(=O)(=O)/N=C(\O)c1csc(-c2cnccn2)n1	79109685	SCOFTMQMXKGZTF-UHFFFAOYSA-N	405.417	2.343	30	40	HEEB	
COc1cc(C2=NO[C@@](CC(=O)O)(C(=O)NC3CCCCC3)C2)ccc1OCC#N	6660569	FLMZSJWOHUVSBK-NRFANRHFSA-N	415.446	2.384	30	40	HEEB	
Cc1c(/N=C(\O)c2cccc(NS(C)(=O)=O)c2)c(=O)n(-c2ccccc2)n1C	17917379	MKAGETXQDHJZLZ-UHFFFAOYSA-N	400.460	2.492	30	40	HEEB	
CCOC(=O)[C@@H]1/C(=N\O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)c(OC)c1	105315456	ZNVQSMZKLSSQDP-IERSWUAMSA-N	423.462	2.131	30	40	HEEB	
CC/N=C1\S[C@@H](C(=O)NCc2ccc(N3CCCC3=O)cc2)CC(=O)N1CC	2728480	KIRGFMYMRSMWER-MODMUFLJSA-N	402.520	2.160	30	40	HEEB	
N#CCn1c(CN2CCCC[C@@H]2C(N)=O)nc2scc(-c3ccccc3)c2c1=O	58135546	JQYHEKGLHTYTBW-MRXNPFEDSA-N	407.499	2.488	30	40	HEEB	
C=CCN(c1ccc(C(=O)NCCOc2cccc(OC)c2)cc1)S(C)(=O)=O	223924192	URNLHIDEEKZMPM-UHFFFAOYSA-N	404.488	2.456	30	40	HEEB	
N#Cc1cc(S(=O)(=O)N2CCO[C@]3(CCCC[C@@H]3N3CCCC3)C2)ccc1F	306135555	OURIXVKILVSDIA-VQTJNVASSA-N	407.511	2.495	30	40	HEEB	
CN(C)c1ccc(/C=C/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1	2479594	OVXNRXZYSPZSDW-LCMORSEMSA-N	422.537	2.486	30	40	HEEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccncc1	4857130	VBTRZDMJOMXPFY-FQEVSTJZSA-N	410.474	2.219	30	40	HEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	101303817	CPXXQVVSLVQVDT-YPLHQEGJSA-N	409.316	2.241	30	40	HEEB	
Cc1nn(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(=O)c(C#N)c1C	7385198	DWVSSIBIFMJKIZ-SFHVURJKSA-N	408.458	2.257	30	40	HEEB	
C=CCN1C[C@H](C(=O)N2CCC(c3nc4ccccc4cc3C(N)=O)CC2)CC1=O	12219370	YATJHODSKDPIJQ-QGZVFWFLSA-N	406.486	2.074	30	40	HEEB	
C=CCOC(=O)[C@H]1[C@@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC=C)C(=O)C[C@@]1(C)O	4168529	XMTUKCOKLQMUHG-XFGYDDDFSA-N	415.486	2.251	30	40	HEEB	
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCCC3)ccc21	8964076	KAJYPKCEBPMHNX-QFIPXVFZSA-N	417.513	2.442	30	40	HEEB	
COc1cc(/C=N\N=C2/S[C@@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)ccc1O	13658623	JTEXOMRXEJFSAL-SLQXVDORSA-N	415.427	2.420	30	40	HEEB	
CNC(=O)[C@@H]1CN(C(=O)CCCOc2ccc(C#N)cc2OC)c2ccccc2O1	40131724	FHNZYOKNGVUWCE-FQEVSTJZSA-N	409.442	2.266	30	40	HEEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccccn3)C2=O)c(OC)c1	58226087	WLEUXLMWGOXPRQ-OPAMFIHVSA-N	411.458	2.026	30	40	HEEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)cc1	102749632	TXZAOVYBDCEXIO-WOOAAIBNSA-N	412.490	2.029	30	40	HEEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)Nc2ccccc21	103383624	YVCSNQGOMUOWQJ-UHFFFAOYSA-N	417.447	2.394	30	40	HEEB	
C=CCN(CCNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	1632239	PAGGCYIMQFERAQ-UHFFFAOYSA-N	408.545	2.459	30	40	HEEB	
Cc1ccc(NC(=O)C/C(N)=N/OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1	5936791	VLURRBXWQOYILY-UHFFFAOYSA-N	408.418	2.301	30	40	HEEB	
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](CC(=O)NCc3ccccn3)C2)c1	585095934	UNHSUPUZRDEBIV-HXUWFJFHSA-N	400.442	2.053	30	40	HEEB	
CCc1nc(N2CCN(CC(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	6764352	BEEMAWCMDVQBNF-UHFFFAOYSA-N	411.550	2.111	30	40	HEEB	
C=CCN(Cc1ccc(C(=O)NCCN(C)C)cc1)S(=O)(=O)c1ccccc1	224473256	QXNWWGCYTLTZDX-UHFFFAOYSA-N	401.532	2.355	30	40	HEEB	
CN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)Cc1ccccc1	6786706	HVRCBFMFRMHOMV-UHFFFAOYSA-N	400.504	2.228	30	40	HEEB	
CCCCNS(=O)(=O)c1ccc(/C(C)=N/NC(=S)NC[C@@H]2CCCO2)cc1	33045733	ILHVFEZOQINAQZ-YIRPMMGJSA-N	412.581	2.132	30	40	HEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1	4454123	YRDPOAYTCGEIKR-WQFAYQGZSA-N	417.458	2.391	30	40	HEEB	
CCOC(=O)C1=C(CSc2nc(C(=O)OCC)ccc2C#N)NC(=O)N[C@@H]1CC	40040123	PQDLHBZRTQQVCN-GFCCVEGCSA-N	418.475	2.131	30	40	HEEB	
Cc1nc(C(=O)NC[C@@H]2CCCN(C(=O)c3ccc(C#N)c(C)n3)C2)ccc1C#N	79021399	ZFLRUOQHOVUROI-INIZCTEOSA-N	402.458	2.119	30	40	HEEB	
CCCCOc1cccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310484	FEMOJASYVQWWLF-VFAFWLKOSA-N	407.517	2.381	30	40	HEEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)COc2ccc(C#N)cc2)cc1	104308316	ICOYXVIEWJJGTN-NMWGTECJSA-N	412.471	2.389	30	40	HEEB	
S=C(N/N=C/c1cccc(I)c1)N[C@@H]1CN2CCC1CC2	1657165	QULKJIHFOQCTDU-IREQLNLFSA-N	414.316	2.183	30	40	HEEB	
O=C1OCCCOC(=O)c2cc(ccc2O)OCC#CC#CCOc2ccc(O)c1c2	5554236	SXIGZNSIHUGYAN-UHFFFAOYSA-N	422.389	2.280	30	40	HEEB	
C[C@](C#N)(NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)C1CC1	5634907	WHNGMHSNNRCRRT-GOSISDBHSA-N	408.549	2.157	30	40	HEEB	
N#Cc1ccc(OCC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)cc1	7671650	BTPWHWZWCJXOLC-SFHVURJKSA-N	418.453	2.381	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1F	102735687	PSLDOHDOYHOSLJ-SELCWUDQSA-N	400.454	2.159	30	40	HEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc1OC	104239409	SKSPRRKZPINXCG-SELCWUDQSA-N	400.431	2.280	30	40	HEEB	
C=C1C(=O)[C@@]23[C@@H](OC)C[C@H]4[C@@]5(CCC[C@@]4(C)COC5)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O	4268219	POVSDWUCARKLIG-KPXDTBGLSA-N	404.503	2.282	30	40	HEEB	
N#Cc1ccc(C(=O)N2CCN(c3ncnc4cc5c(cc34)OCCO5)CC2)cc1	28556152	AFKFJISGSVEVMC-UHFFFAOYSA-N	401.426	2.235	30	40	HEEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3ccccn3)C2=O)c(OC)c1	58226084	WLEUXLMWGOXPRQ-KSFYIVLOSA-N	411.458	2.026	30	40	HEEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@H]21	101307358	ILONDJTYOVKLNW-JFYLHOEJSA-N	400.909	2.360	30	40	HEEB	
C=C1C(=O)O[C@@H]2/C=C(\C)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12)O3	105155040	NTACYUQODXBPIK-IOXXRUCHSA-N	416.426	2.097	30	40	HEEB	biogenic,in-vitro
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	222307548	ZEKGQEHRWPBNLZ-DPTNBTJTSA-N	403.232	2.247	30	40	HEEB	
Cc1sc(NC(=O)Cn2nnc3c(cnn3-c3ccccc3)c2=O)c(C#N)c1C	1344737	WFYUIWCSLPKJOH-UHFFFAOYSA-N	405.443	2.166	30	40	HEEB	
COc1cccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)c1OC	2148000	NWFZAAHCMIXAGO-AZCDICLMSA-N	418.453	2.315	30	40	HEEB	
CCOC(=O)[C@@]1(C)/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(=O)C(=O)N1c1ccccc1	4459491	LGYSZFDGUFNQHC-KTXUMSRNSA-N	410.386	2.300	30	40	HEEB	
O=S1(=O)N=C(N(CCO)/N=C/c2ccc(Br)cc2)c2ccccc21	4662637	UQYXNMOAFKACQL-WOJGMQOQSA-N	408.277	2.226	30	40	HEEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	17857017	DJPMIKKIZQBNLJ-UVIRAJKCSA-N	419.481	2.392	30	40	HEEB	
CC(=O)NC1CCN(C(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)CC1	50416129	ZCSJQEVOBYLYSI-UHFFFAOYSA-N	411.462	2.150	30	40	HEEB	
C[C@H](O)C(=O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@@H]12	253389192	AEKOKNWQDFKVGO-UMPGYDPASA-N	418.486	2.021	30	40	HEEB	biogenic,in-vitro
Cc1cccc(NC(=O)/C(=N/N)[C@H](c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1C	17214736	CHABIGCZQYAMIZ-KHCKMINHSA-N	423.389	2.426	30	40	HEEB	
COc1ccccc1[C@@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCN(C)C	20676101	HESIETIKSLESBN-LJQANCHMSA-N	410.474	2.242	30	40	HEEB	
N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCCN(c4ncccn4)CC3)c2c1	40267319	BYMSUJVSZHQVQG-IBGZPJMESA-N	406.446	2.198	30	40	HEEB	
COc1ccc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	5377394	KKOPDIIOAFGKME-XACUDEJRSA-N	412.533	2.351	30	40	HEEB	
CN1CCN(/N=C/c2c(-c3ccccc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)CC1	5719711	XCJJBFKVGPORBL-PXLXIMEGSA-N	406.446	2.322	30	40	HEEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)c1	8993490	FEMOJASYVQWWLF-HYLQGWQCSA-N	407.517	2.381	30	40	HEEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	101315011	HPKNHOGSUNXFFK-AJPKGMEUSA-N	413.426	2.201	30	40	HEEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O	409361255	QXDAEIGXSQDASB-UHFFFAOYSA-N	403.778	2.110	30	40	HEEB	
CN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)Cc1cccc(F)c1	6509424	OLVWJZSZHPICKT-UHFFFAOYSA-N	418.494	2.367	30	40	HEEB	
N#CCc1ccc(OC[C@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1	40050626	WZMNYOMEVLODNS-GOSISDBHSA-N	419.416	2.227	30	40	HEEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccccn3)C2=O)c(OC)c1	58226082	WLEUXLMWGOXPRQ-AOMKIAJQSA-N	411.458	2.026	30	40	HEEB	
CC(C)[C@@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)N(C)CCC#N	69948086	CNJSQUGPMBPBRY-MRXNPFEDSA-N	424.295	2.119	30	40	HEEB	
Cc1ccc(Br)cc1S(=O)(=O)/N=C(\O)C[C@@H]1CCS(=O)(=O)C1	70007599	QKXCJSIXZSPGQT-JTQLQIEISA-N	410.311	2.228	30	40	HEEB	
CC(C)c1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302232	KFBBEJFFNDSURC-MNGLYYNBSA-N	410.517	2.276	30	40	HEEB	
COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c1	5489989	JKLPOAIAGLNQAB-MRJHHRETSA-N	422.481	2.449	30	40	HEEB	
COc1cc(C#N)c(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1OC	6403422	ILZRBDINNIEUIY-UHFFFAOYSA-N	400.460	2.323	30	40	HEEB	
NC(=O)c1cncc(C#CC2(NC(=O)Cc3ccc4c(c3)OCO4)CCCCC2)c1	12224483	ZPUPYWHBWBTTIQ-UHFFFAOYSA-N	405.454	2.323	30	40	HEEB	
NC(=O)[C@@H]1CC(/C(O)=N/c2nc(-c3ccc(F)cc3)n[nH]2)=NN1c1ccc(F)cc1	12920962	ICZUSYKCFMZULX-HNNXBMFYSA-N	411.372	2.458	30	40	HEEB	
COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(C#N)cc1	102959751	ZVMSMGNPKFALSH-GQJYBYJWSA-N	421.482	2.322	30	40	HEEB	
CCOC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409405470	NXUOFYKIVWZWKN-HZVDNRATSA-N	412.442	2.168	30	40	HEEB	
COC1(OC)[C@H](c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC	721496	MOWLZXOQWIAMHZ-RTBURBONSA-N	417.483	2.498	30	40	HEEB	
COc1cc(/C=N/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)ccc1O	1780103	JTEXOMRXEJFSAL-MYJMOVOVSA-N	415.427	2.420	30	40	HEEB	
C=CCOC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12	2304362	OHIJWSLVZKADMX-UHFFFAOYSA-N	423.454	2.146	30	40	HEEB	
COc1cccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C2=O)c1OC	4045383	NWFZAAHCMIXAGO-CCYMUMOUSA-N	418.453	2.315	30	40	HEEB	biogenic
CN1CCC/C1=N\S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	102787449	BMJHPZMOVOKRMT-LVZFUZTISA-N	411.480	2.439	30	40	HEEB	
COC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1OC	409408267	XEBKIJFHOMKRMN-NXKWAJLKSA-N	418.833	2.041	30	40	HEEB	
COc1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C2=O)c(OC)c1	4045548	KLDLZCIMMXOBIV-JVMMHGLMSA-N	418.453	2.315	30	40	HEEB	biogenic
C=CCO[C@H]1[C@@H](O)[C@H](O)[C@H](OCc2ccc(OC)cc2)[C@H]2OC3(CCCCC3)O[C@H]12	4100831	ZHUWNCGRUWFHCZ-PCPGVINSSA-N	420.502	2.331	30	40	HEEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	5516512	UFGDQHXIXLCPJD-YHCMSDNUSA-N	416.908	2.115	30	40	HEEB	
COc1ccc(CNC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1	7631798	QLFISFPTNTWXPJ-OEAKJJBVSA-N	414.414	2.024	30	40	HEEB	
N#Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	13014667	SKKOFUCFZYOTEI-UHFFFAOYSA-N	419.890	2.124	30	40	HEEB	
COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)c1	102884669	YMOYQKUDMKQERU-HVESIFNPSA-N	403.456	2.187	30	40	HEEB	
COC(=O)c1ccc([C@H]2C3=C(Nc4[nH]c(N)nc(=O)c42)c2ccccc2C3=O)cc1	4384809	SFFYZWYONGVLKO-AWEZNQCLSA-N	400.394	2.304	30	40	HEEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1	20393022	WNZHFAJCFLCUBG-IBGZPJMESA-N	423.469	2.398	30	40	HEEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1	24193081	BFZUVFUTSZCQMN-XMMPIXPASA-N	419.481	2.266	30	40	HEEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccco2)cc1	102596393	ATSDESGEYZYXAM-GHNGSUTGSA-N	401.415	2.109	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc([N+](=O)[O-])cc1	251176945	PXYINXUXAFNDPE-WIRSXHRWSA-N	417.414	2.093	30	40	HEEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	6658870	XWRRBLYOSOBOPC-LSDAEQDQSA-N	403.407	2.220	30	40	HEEB	
NC(=O)c1cncc(C#CC2(NC(=O)[C@H]3CC(=O)Nc4ccccc43)CCCCC2)c1	12224644	SEAPPGKAYCZFNC-IBGZPJMESA-N	416.481	2.477	30	40	HEEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101303266	UFGDQHXIXLCPJD-ZZJCVSNXSA-N	416.908	2.115	30	40	HEEB	
Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3sccc3C#N)CC2)cc1	8324738	WITIQGVLUHOJON-UHFFFAOYSA-N	418.544	2.263	30	40	HEEB	
C[C@@]1(c2ccccc2C(F)(F)F)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O	42178517	OQTIUSYPHRNISY-KRWDZBQOSA-N	408.380	2.425	30	40	HEEB	
CC(=O)N1CCc2cc(/C(O)=N/S(=O)(=O)c3cccc(F)c3[N+](=O)[O-])ccc21	95467913	WJYRSQZWVAQUSZ-UHFFFAOYSA-N	407.379	2.336	30	40	HEEB	
C#CCn1/c(=N\C(=O)C2CCN(S(C)(=O)=O)CC2)sc2cc(SC)ccc21	101132828	TUSDTVANNQVBOJ-VHEBQXMUSA-N	423.585	2.157	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1ccco1	102877712	TXEXGMVXVPBTBX-HVESIFNPSA-N	402.472	2.485	30	40	HEEB	
C#CCN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21	103012436	CYDWTTIPFAIBSY-OEBNWMLRSA-N	419.868	2.313	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)[C@H]1CCCO1	105348360	DYTHVPBTNIIRJX-FXGRJCKZSA-N	400.909	2.120	30	40	HEEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	4428807	FOVFLADZRUACHW-NNXHMXCWSA-N	414.476	2.097	30	40	HEEB	biogenic,in-vitro
CCOC(=O)c1c(C)[nH]c(/C(C)=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c1C	9403554	BTKXQOZRDRHERG-RGVLZGJSSA-N	423.451	2.200	30	40	HEEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCO)ccc1O	102858489	MEHHZVOUEKKEBV-GROYHEBESA-N	403.818	2.468	30	40	HEEB	
N#Cc1c(CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cn2ccccc12	32888333	SJPXWVPBLNRLHL-QFIPXVFZSA-N	402.454	2.437	30	40	HEEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Cl)c1OCC(=O)O	100237068	XGVOVZFIRCEVMS-QJLAFBBNSA-N	418.833	2.343	30	40	HEEB	
CCCCOc1cccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310532	VTAGUGHECZCXPU-SVQNHAPJSA-N	412.533	2.113	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(Oc3ncc(Br)cn3)CC2)cc1	1258083469	QSJVUYXXVXMWBV-UHFFFAOYSA-N	423.292	2.343	30	40	HEEB	
NS(=O)(=O)c1ccc(N/N=C/c2cc(Br)ccc2O)c([N+](=O)[O-])c1	9139157	RRNNAZODXFOVSM-FRKPEAEDSA-N	415.225	2.156	30	40	HEEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(C(C)C)n3C3CC3)CC2)o1	32816685	YPVOISTUBPLHSV-UHFFFAOYSA-N	415.523	2.345	30	40	HEEB	
Cc1cccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	101310649	MYPFZSQTKVTAKZ-MNGLYYNBSA-N	410.517	2.160	30	40	HEEB	
O=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1cccs1	102707813	XFYWVAIIRSHTMB-NMJVSLPBSA-N	419.480	2.063	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2	1505189	VBFOIFRNIAYQEV-HNNXBMFYSA-N	410.430	2.193	30	40	HEEB	
Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccnc1	2256318	VKHKTMVQJKVGFU-PZIWGWIQSA-N	415.457	2.353	30	40	HEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1	12324029	XKRBECUIAPNJMZ-GOSISDBHSA-N	409.446	2.495	30	40	HEEB	
Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nn1-c1ccccc1	12768630	YXUIWYMBVCPDQW-UHFFFAOYSA-N	413.481	2.371	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(OC(F)F)cc1	15230826	HHZLEXGIQMWAAA-CYBMUJFWSA-N	405.357	2.225	30	40	HEEB	
CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1	100877870	DGWIJMWFTDFEFR-DMCYQWOISA-N	406.479	2.180	30	40	HEEB	
C=CCN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(Br)ccc21	8843713	OUUZMRMXKVFKKH-MRXNPFEDSA-N	423.292	2.137	30	40	HEEB	
COc1ccc(-c2nc(SCC(=O)c3cc(C(N)=O)n(C)c3)nc(O)c2C#N)cc1	32815473	PDWCCIDNUTUFPQ-UHFFFAOYSA-N	423.454	2.142	30	40	HEEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCOC)C2=O)cc1OC	409212908	RSKYVJSFDIWJQM-ATVHPVEESA-N	420.487	2.449	30	40	HEEB	
Cc1nn(CC(=O)NCC/N=C/c2cccc(Br)c2)c(C)c1[N+](=O)[O-]	2733093	PRYIXFVVLZJAQX-GIJQJNRQSA-N	408.256	2.406	30	40	HEEB	
CCOC(=O)CN1CCN(c2nc(SC)c(C#N)c3c2COC(C)(C)C3)CC1	95478587	DKFRTUBLUFJZKX-UHFFFAOYSA-N	404.536	2.212	30	40	HEEB	
COc1c(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)nn1C	585293303	DZCUXMIFJQGJHC-LJQANCHMSA-N	404.478	2.875	30	40	HEEB	
COc1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1	18107773	TWXQTDCSGUPYIW-SLNYWTKHSA-N	413.455	2.431	30	40	HEEB	
CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c1C	39570120	HMGOGVQOUYGIAD-QFIPXVFZSA-N	422.441	2.330	30	40	HEEB	
CCC(=O)N1CCC[C@@H](C(=O)OCCC#Cc2ccc(CN3CCOCC3)cc2)C1	89941665	SMIPSCFAMZPPJQ-JOCHJYFZSA-N	412.530	2.452	30	40	HEEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1O	254290647	LDQXAOQVUJRIDO-QQXRRDQMSA-N	406.192	2.204	30	40	HEEB	
Cc1nc(N2CCOCC2)cc(N2CCN(c3cc(C#N)c4ccccc4n3)CC2)n1	1889214623	YIMZYWSTSOLFOT-UHFFFAOYSA-N	415.501	2.368	30	40	HEEB	
C=CC[N+]1(CC#Cc2ccc(C#CC[N+]3(CC=C)CCOCC3)cc2)CCOCC1	820794	VHYDSUUQTRUTIM-UHFFFAOYSA-N	406.570	2.456	30	40	HEEB	
CCOP(=O)(OCC)/C(=N/OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(N)=O	1813460	RSDFBKYLDPQUDH-FOWTUZBSSA-N	407.703	2.470	30	40	HEEB	
CCOCCCn1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3ccccc3nc21	5215347	DJHCIGSMIRUFLG-NCELDCMTSA-N	417.425	2.282	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(O)c(OC)c2)N2NN=NC2=N1	13123600	OFYUBCFOLZCSMD-QGZVFWFLSA-N	407.386	2.309	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(OC)c(OC)c2)Nc2nnnn21	13132477	YKOUOUURKCEEMA-KRWDZBQOSA-N	421.413	2.124	30	40	HEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)C1CC1	101075776	OBISCSJIDFQQOQ-BLCHQYFCSA-N	415.334	2.461	30	40	HEEB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1sccc1C#N	6942688	RUVSLZJWSGZJKC-UHFFFAOYSA-N	400.460	2.290	30	40	HEEB	
CC1=CC(=O)/C(=C\Nc2cccc(C3N4CC5(C)CN3CC(C)(C4)C5=O)c2)C(=O)O1	1547200826	IYOGHWYKWGVLDP-RQZCQDPDSA-N	407.470	2.237	30	40	HEEB	
Cc1ccc(C)c(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	5488648	YKWSHMXRCXLATA-FXDIGPMBSA-N	410.517	2.160	30	40	HEEB	
CCCCCCCn1c(CN2C[C@@H](C)O[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C	96019606	LGGRUTLDBKRIKR-HZPDHXFCSA-N	405.543	2.013	30	40	HEEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1	6124792	VGBDRRYDIFRDKF-ORAYPTAESA-N	409.483	2.484	30	40	HEEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	6658851	CPXXQVVSLVQVDT-RWDYHCEOSA-N	409.316	2.241	30	40	HEEB	
CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(OC)c(OC)c1	100885123	ZNVQSMZKLSSQDP-LNQSQTOMSA-N	423.462	2.131	30	40	HEEB	
CCOC(=O)[C@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409405185	NBNLRRWSGMMXQX-GTZSGAPKSA-N	412.442	2.167	30	40	HEEB	
N#Cc1ccc(N2C[C@@H]3CCN(S(=O)(=O)c4ccc(OC(F)F)cc4)[C@@H]3C2)nc1	1889213087	RPFVYKOCLYFQRN-WMLDXEAASA-N	420.441	2.454	30	40	HEEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O	2220550	UORIJPNBEROIHZ-PDGQHHTCSA-N	409.467	2.170	30	40	HEEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	5305604	OGIDRBSEXLGHBH-PDXPXHEVSA-N	409.316	2.241	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]nc3-c3ccccc3)CC2)cc1	12525635	QCHKOQPHQVTIIY-UHFFFAOYSA-N	421.482	2.095	30	40	HEEB	
C[C@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)[C@@H]4CCCO4)CC3)c2C#N)C1	17090820	OXEBWASXVGDIDB-YOEHRIQHSA-N	416.547	2.006	30	40	HEEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cccs1	102548301	MOGMPXUYNYLWCM-UYTDBDHRSA-N	418.427	2.087	30	40	HEEB	
Cc1ccc(S(=O)(=O)NCCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1	2367554	BJMCKSHLXFWKSB-UHFFFAOYSA-N	406.471	2.325	30	40	HEEB	
O=c1cn[nH]c(=S)n1/N=C/c1cc(Br)c(O)c(Br)c1	11990253	JRANOZNGLATVLM-LZWSPWQCSA-N	406.059	2.414	30	40	HEEB	
C=CCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(S(N)(=O)=O)ccc21	100874722	UYJLKFNKRLRUSL-VZCXRCSSSA-N	417.512	2.433	30	40	HEEB	
CCCCCCCCCCCCCC[N+](C)(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	101011799	BYUDUTQFDNJUSW-YUMYIRISSA-N	406.628	2.200	30	40	HEEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1N	3605458	WNYQMUZLDJDDAI-KRWDZBQOSA-N	408.915	2.371	30	40	HEEB	
COc1ccc(CCn2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1OC	2239453	JHESDGFGMYLOTL-UHFFFAOYSA-N	416.437	2.449	30	40	HEEB	
COc1cc(Br)cc(/C=N/N=C2\N=C(O)[C@@H](CC(=O)O)S2)c1O	9012952	HHGIMSYDXRHAGX-DXLPTXHLSA-N	402.226	2.400	30	40	HEEB	
N#Cc1ccc(CN2CCN(c3nc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1	24053918	APZYDLWLCBDNRH-UHFFFAOYSA-N	418.549	2.266	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101300889	VNYJXKZCQPWSMU-ZZJCVSNXSA-N	416.908	2.196	30	40	HEEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN(C)C)c1	102751296	XCMAAYREKGNMBC-LFVOPCPISA-N	412.490	2.409	30	40	HEEB	
C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	408806696	BGYOQMQZPDUREK-GHRIWEEISA-N	404.378	2.152	30	40	HEEB	
COCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc12	2250993	HUFNLRZVFYFKKD-DHRITJCHSA-N	418.457	2.434	30	40	HEEB	
Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2ccccc21	8170720	DJISAUCAUXIUET-UHFFFAOYSA-N	408.483	2.197	30	40	HEEB	
C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)s1	224631105	MEBRXLBDIHDZSB-UHFFFAOYSA-N	420.567	2.453	30	40	HEEB	
Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1C	3416904	RTKWNJBNNBWJIA-UHFFFAOYSA-N	415.471	2.291	30	40	HEEB	
Cn1nc(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c2ccccc2c1=O	3549060	SRFGAXNFTTWKMP-UHFFFAOYSA-N	408.389	2.176	30	40	HEEB	
COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5440629	SPTLSWGCVONJKD-BPNFLLTHSA-N	410.561	2.381	30	40	HEEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C	21181644	CQCNCRPMFLOOKM-BEFAXECRSA-N	401.492	2.474	30	40	HEEB	
C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1	4811590	CEHLCZYUDBHVIG-INIZCTEOSA-N	407.474	2.319	30	40	HEEB	
N#CC1(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CCCC1	7019574	UBFBXXFVQYBLDQ-UHFFFAOYSA-N	402.454	2.435	30	40	HEEB	
COc1ccc(CCN2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302791	SPTLSWGCVONJKD-UOOAFGRTSA-N	410.561	2.381	30	40	HEEB	
Cc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318119	DUFXVANAMDMKCT-MNGLYYNBSA-N	410.517	2.160	30	40	HEEB	
COc1cc(/C=N/N=C/c2c[n+]([O-])c3ccccc3[n+]2[O-])cc(Br)c1O	102317723	DXQFICDWJVDRJB-PQEHHWQQSA-N	417.219	2.036	30	40	HEEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(=O)oc2c1	12895586	LJVMKKLWHOQHEG-OAHLLOKOSA-N	419.499	2.244	30	40	HEEB	biogenic
C=CCN(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C(C)=O)cc1	14241926	ASYXCDBRSZJIFK-UHFFFAOYSA-N	416.499	2.391	30	40	HEEB	
CC(C)=NOC1(ON=C(C)C)NC(=N)[C@]2(C#N)[C@]3(C(=O)Nc4ccc(C)cc43)[C@]12C#N	15023791	RWNJFOWOBIJSQK-ZCNNSNEGSA-N	419.445	2.278	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CC[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1	96103517	JDPHENQVBGXSKL-MRXNPFEDSA-N	410.904	2.449	30	40	HEEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301368	RLYRUBBDTUORIQ-VFAFWLKOSA-N	406.533	2.048	30	40	HEEB	
Cc1ccc(S(=O)(=O)N/N=C\C=C\C=N/NS(=O)(=O)c2ccc(C)cc2)cc1	102960731	XWPJPUFRXJFWJT-UGCRFUCPSA-N	420.516	2.088	30	40	HEEB	
COC(=O)c1ccsc1-n1cc(C#N)c(=O)n(Cc2ccccc2Cl)c1=O	1394201	FIBYXGQZGKMMTK-UHFFFAOYSA-N	401.831	2.421	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(OC)cc1	3959813	DBYOIXJDEDKIPS-JYLXEMOASA-N	402.443	2.193	30	40	HEEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)c1	6812692	BPNPJSXPHOUMMH-SELCWUDQSA-N	400.431	2.280	30	40	HEEB	
C=CCn1c(S[C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1	7633829	ROTZKZHOIYFCTB-DZGCQCFKSA-N	412.581	2.296	30	40	HEEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	20533586	GAWGLYNHWZHVHA-HXUWFJFHSA-N	424.453	2.303	30	40	HEEB	
Cc1cc(C)n2nc(CCCNC(=O)c3ccc(-n4ccnc4)nc3)c(C#N)c2n1	48311354	KEJBXCTYFNYMJL-UHFFFAOYSA-N	400.446	2.161	30	40	HEEB	
N#CC1(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CCCCC1	5428305	OKDLMPQYYMJSPT-UHFFFAOYSA-N	400.403	2.182	30	40	HEEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3\C(=O)Nc4ccccc43)NC2=O)cc1	6845404	HSNYLNBRIAQKRC-HNNXBMFYSA-N	407.455	2.268	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1	5544673	ZBAGMJIUQMLNQC-FQEVSTJZSA-N	423.469	2.001	30	40	HEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	9359601	ACSONINHPJMHJX-IBGZPJMESA-N	411.410	2.388	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)c(OC)c1	13718686	VUWXHBHQXPFFFG-GOSISDBHSA-N	400.431	2.437	30	40	HEEB	
N#Cc1cn(C2CC2)c(=O)n(C[C@H](O)COc2ccc(-c3ccccc3)cc2)c1=O	12974889	QQXSZNSTNBNIRT-FQEVSTJZSA-N	403.438	2.323	30	40	HEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	32504112	LJMTZJBPJSARGV-GJSVEYNCSA-N	412.533	2.351	30	40	HEEB	
COc1cc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)ccc1NC(N)=O	89522497	YTTAVXZKUZGTSS-UHFFFAOYSA-N	407.434	2.288	30	40	HEEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1ccc(I)o1)C31CC1	100058543	IGDMRORWPZKYBQ-CHGVKXIDSA-N	408.195	2.415	30	40	HEEB	
CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1OC	409359979	OOGFBJLGPOPEKU-CYBMUJFWSA-N	411.414	2.323	30	40	HEEB	
COc1cc(/C=N\c2c(C#N)[nH]c(=O)n(-c3ccccc3)c2=N)cc(OC)c1OC	100324976	KEUQRNZAEMPQJB-UURAVYGUSA-N	405.414	2.293	30	40	HEEB	
C[C@H]1c2nc(C(=O)NCc3cccnc3)cn2CCN1C(=O)c1cccc(C#N)c1	585096488	PZWULYLVMYRHHE-HNNXBMFYSA-N	400.442	2.297	30	40	HEEB	
CC(/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)=C\c1ccccc1	12362157	XWWGCOKYCHJQCX-TWNGPSNKSA-N	409.494	2.046	30	40	HEEB	
N#Cc1ccc(CSc2nnc(NC(=O)N[C@@H]3CCCCNC3=O)s2)cc1	58172521	ZQBKQEBURKCISA-CYBMUJFWSA-N	402.505	2.492	30	40	HEEB	
N#Cc1cc(F)ccc1CN1CCC[C@]12CCCN(C(=O)CN1CCOCC1)CC2	585100827	YCZDAQWBUCJMJR-QHCPKHFHSA-N	414.525	2.377	30	40	HEEB	
N#Cc1ccc(N2C[C@@H]3CCN(c4ccc5nnc(C(F)(F)F)n5n4)[C@H]3C2)nc1	1889175246	OTKHCWPLCPCMCY-STQMWFEESA-N	400.368	2.125	30	40	HEEB	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OCC	2080436	DESBYCOZUCGUDF-YRNVUSSQSA-N	423.288	2.116	30	40	HEEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3)n2CCc2ccccc2)n(C)c1=O	4957414	HPPQCUCDRFJGND-HZHRSRAPSA-N	402.458	2.122	30	40	HEEB	
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)N(C)C)ccc21	13008596	BKHFITLNDAZQBU-OAQYLSRUSA-N	405.502	2.298	30	40	HEEB	
CCc1ccccc1/N=C(\O)CN1CCN(C(=O)c2cccc(-n3cnnn3)c2)CC1	58161147	JRILZDWUXDBHNW-UHFFFAOYSA-N	419.489	2.271	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(F)c1	102748192	NLCXWRNPGLONQM-SELCWUDQSA-N	400.454	2.159	30	40	HEEB	
COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)c1	102884667	YMOYQKUDMKQERU-GROYHEBESA-N	403.456	2.187	30	40	HEEB	
C#CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408568577	IAWYTDNALFXKBA-RQNJPMPDSA-N	407.426	2.275	30	40	HEEB	
N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1Cl	6509946	OXRGSKWHUUNLEU-UHFFFAOYSA-N	405.863	2.485	30	40	HEEB	
COc1ccc(/C=C2\Oc3c(CN4CCN(CCO)CC4)c(O)cc(C)c3C2=O)cc1	20590151	AQDXZIWWJRVFSF-STZFKDTASA-N	424.497	2.435	30	40	HEEB	
CNc1nc(SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)nc2ccccc12	31917398	UESODEPWEDGALC-UHFFFAOYSA-N	423.502	2.281	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1	32503615	ZRVBFWJEVOCQBI-QGGALKJISA-N	410.561	2.381	30	40	HEEB	
COc1ccc(C)cc1NC(=O)CO/N=C(\N)CC(=O)Nc1ccccc1OC	6048319	GNGWXCAADYFOFJ-UHFFFAOYSA-N	400.435	2.268	30	40	HEEB	
COc1cccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1	9139122	COFBXBAYRLBDEU-CPNJWEJPSA-N	420.447	2.070	30	40	HEEB	
C=CCn1c(S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C	21668545	MTKMZOJIBWSURV-UONOGXRCSA-N	424.548	2.159	30	40	HEEB	
CC(C)(C)NS(=O)(=O)c1ccccc1CNC(=O)COc1ccccc1C#N	58147973	SWGPGXMVVRHOJR-UHFFFAOYSA-N	401.488	2.330	30	40	HEEB	
N#Cc1ccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	89787931	ZOFRJNYJTVTBTD-UHFFFAOYSA-N	403.416	2.066	30	40	HEEB	
CC(=O)Nc1ccc(/C=N\NC(=N)C(=N)N/N=C/c2ccc(NC(C)=O)cc2)cc1	104368553	DDUKWFXIXYOYBY-QEUMEHMPSA-N	406.450	2.105	30	40	HEEB	
CCOc1cc(/C=N/N2C(=O)CSC2=S)cc(Cl)c1OCC(=O)OC	409349294	VOHHYKUTXCGEPX-UBKPWBPPSA-N	402.881	2.485	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)C1CC1	8994068	OBISCSJIDFQQOQ-RGHHBTPQSA-N	415.334	2.461	30	40	HEEB	
Cc1sc(NC(=O)CSc2sc3c(=O)[nH]c(=O)[nH]c3c2C#N)c(C#N)c1C	12372703	PLWWNPBQDZIDOJ-UHFFFAOYSA-N	417.497	2.430	30	40	HEEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc(Cl)c1OCC(=O)O	17091667	XGVOVZFIRCEVMS-LHUVZJEESA-N	418.833	2.343	30	40	HEEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccc(C(=O)O)cc1)c1c([nH]c(=O)[nH]c1=O)N2	18200424	DOXRGRFTMPVVJG-MLGOLLRUSA-N	419.393	2.313	30	40	HEEB	
N#Cc1cnc(-c2ccc(F)cc2)n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O	49006196	YYIOZBVNWMWXOP-UHFFFAOYSA-N	417.444	2.270	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccncc2)/C1=C(\O)c1cccs1	102925786	YHBQKKQLWCSSDL-SELCWUDQSA-N	413.499	2.287	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507816	INIVPURONRASFF-WGTZNWQFSA-N	410.517	2.058	30	40	HEEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Cl)c1OCC(=O)O	169690770	XGVOVZFIRCEVMS-IURDKEOASA-N	418.833	2.343	30	40	HEEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)NCC)c2)s1	223355390	GYGIHUXODUGIOK-UHFFFAOYSA-N	414.534	2.375	30	40	HEEB	
Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1C	2635954	OMRDCASALPORBP-UHFFFAOYSA-N	415.471	2.025	30	40	HEEB	
COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NC1(C#N)CCCCC1	6604744	YQUJFIUNQOOWGF-UHFFFAOYSA-N	404.423	2.153	30	40	HEEB	
CCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	10452252	MWFKICMQPGTPKY-UHFFFAOYSA-N	413.499	2.494	30	40	HEEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)s1	102486196	QXWZLAFTBKNSJP-UYTDBDHRSA-N	417.487	2.107	30	40	HEEB	
COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)ccc1OCc1ccccc1C#N	408911657	BGNFGPFEFASAGA-CXUHLZMHSA-N	407.451	2.402	30	40	HEEB	
C/C(Cl)=C\Cn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	5177497	NFINNCBCGQNLHK-XMFLGODJSA-N	400.870	2.412	30	40	HEEB	
COc1cc(/C=N/n2c(S)nnc2-c2n[nH]c3c2CCC3)cc(OC)c1OC	5577995	YFTVYZKVCULXLW-DJKKODMXSA-N	400.464	2.354	30	40	HEEB	
C[C@]1(c2ccccc2C(F)(F)F)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O	42178518	OQTIUSYPHRNISY-QGZVFWFLSA-N	408.380	2.425	30	40	HEEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2cnc(C)nc2C)C(=O)C(=O)N1CCN(C)C	102742467	ZTUHMUCIKBHNMX-LFVOPCPISA-N	410.474	2.085	30	40	HEEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)n2)cc1	104308294	ULUWWWCYPSPNPI-CLCOLTQESA-N	424.486	2.332	30	40	HEEB	
CCOc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccccc1OC	409017912	WHRUKTJIFYMSEY-SRZZPIQSSA-N	402.476	2.279	30	40	HEEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2cccs2)n1CCC(N)=O	514337545	RHQDSQADYRSFJZ-KRWDZBQOSA-N	406.537	2.029	30	40	HEEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)n(Cc2cccs2)c1C	8313296	MEZKFYHCJOHLGL-OAHLLOKOSA-N	420.560	2.144	30	40	HEEB	
CCCOc1ccc([C@@H]2C3=C(CCCC3=O)N3CCNC(=O)C3=C2C(=O)OC)cc1	10339290	YEORFHSQTKCCHJ-GOSISDBHSA-N	410.470	2.439	30	40	HEEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	118917065	PGQOWJBTWKJAQR-GNADECAMSA-N	419.518	2.159	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@H](Cc3nc(-c4cnccn4)no3)C2)cc1	217854443	CBZWEOUWMJSAGL-OAHLLOKOSA-N	410.459	2.042	30	40	HEEB	
N#Cc1nc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)oc1N1CCOCC1	5164581	GSWPQYPQMBYNHC-MDWZMJQESA-N	402.457	2.377	30	40	HEEB	
C[C@H]1C[C@H]1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	5786860	MUTDXYHSHCZRSQ-XJKSGUPXSA-N	407.492	2.075	30	40	HEEB	
C=CCN1C(=O)C(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O	8312907	ATMCYXTWIGWPFI-KRWDZBQOSA-N	405.410	2.130	30	40	HEEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCOCC1	12421067	LFZBSGNNBLBPKT-UHFFFAOYSA-N	402.476	2.224	30	40	HEEB	
N#Cc1ccc(CN2CCN(C(=O)[C@H]3CCCN(C(=O)N4CCCC4)C3)CC2)cc1	46874023	BEEWUOGIDUUAOU-NRFANRHFSA-N	409.534	2.130	30	40	HEEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCC(=O)OC)c1	6787846	XWBFKGTXAGUQDR-UHFFFAOYSA-N	402.472	2.361	30	40	HEEB	
C=CCN1CCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)CC1	71771718	DPNRRUFSHJXROJ-UHFFFAOYSA-N	401.536	2.323	30	40	HEEB	
C=CCSc1nnc(NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)s1	225606679	TYIACNUULFQBKS-UHFFFAOYSA-N	414.534	2.230	30	40	HEEB	
O=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1Sc1nc[nH]n1	409194152	OJJLNXNNEOXUFP-RQZCQDPDSA-N	404.433	2.177	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2	988373	SXEMWSJYCKIFDA-CQSZACIVSA-N	416.275	2.411	30	40	HEEB	
COc1ccc(S(=O)(=O)Oc2ccc(/C=N\N=C3\NC(=O)CS3)cc2)cc1	4567312	WVQWVZJLRQMJMX-ZDLGFXPLSA-N	405.457	2.016	30	40	HEEB	
CCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2cc(S(N)(=O)=O)ccc21	6977140	QZYGBTPTJGIWHK-UHFFFAOYSA-N	421.548	2.138	30	40	HEEB	
CC[C@@H](C)NC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCC3)CC1	20625188	VNTKFKHDLYXJDZ-OAHLLOKOSA-N	421.501	2.265	30	40	HEEB	
N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	25372294	PGSTZKXBMHCUTJ-UHFFFAOYSA-N	402.432	2.099	30	40	HEEB	
C[C@@H](Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)NC1(C#N)CCCCC1	25956143	WMDDYISPTYHHRY-CYBMUJFWSA-N	416.507	2.237	30	40	HEEB	
N#CCCN(C(=O)Cn1nnn(-c2ccccc2Cl)c1=O)c1ccc(F)cc1	31790790	PDVQSELFJXBDIG-UHFFFAOYSA-N	400.801	2.168	30	40	HEEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101317003	UZQHIXTVVPGLSG-GFUWFAGDSA-N	424.544	2.278	30	40	HEEB	
CCN1C(=O)/C(=N/Nc2cccc(S(=O)(=O)N(CC)CC)c2)SC1=S	103469262	BQQPIKZTLSGSJJ-LGMDPLHJSA-N	400.551	2.323	30	40	HEEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC#N	409355321	CUWWNCDFWXSJGT-UHFFFAOYSA-N	409.358	2.194	30	40	HEEB	
C=CCc1ccccc1OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccccc2)CC1	12873972	VUNWOOUQHKLIOZ-FQEVSTJZSA-N	416.543	2.161	30	40	HEEB	
CCSc1nnc(SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)s1	31917044	GLENXLQWJDGYLP-UHFFFAOYSA-N	410.550	2.259	30	40	HEEB	
CN(CCCc1n[nH]c(N)c1C#N)C(=O)Nc1cccc(CN2CCCCC2=O)c1	95460930	VHYJWGFGDFUXOS-UHFFFAOYSA-N	409.494	2.473	30	40	HEEB	
C=CCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OCc2ccccc2)cc1	8073581	NWAFZKVHECBRME-FQEVSTJZSA-N	408.454	2.326	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)[C@@H]1CCCO1	15894494	IQCBCHUIIAGUEU-ZRZOISBFSA-N	414.936	2.116	30	40	HEEB	
N#CCCN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)CC1CCC1	72308441	AWZHXAWHBBCHCF-UHFFFAOYSA-N	417.535	2.111	30	40	HEEB	
Cc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318114	DUFXVANAMDMKCT-JSKCELRFSA-N	410.517	2.160	30	40	HEEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)[C@H](C#N)c2nc(=O)c3ccccc3[nH]2)cc1	3216700	BENIVSLBUBMVCH-KRWDZBQOSA-N	424.482	2.444	30	40	HEEB	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1	19852531	KPICVBAJDSVTPU-UHFFFAOYSA-N	415.519	2.230	30	40	HEEB	
CC(C)NC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1	20648854	GMFYBSSCKJGQCW-UHFFFAOYSA-N	417.513	2.282	30	40	HEEB	
N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4ccccn4)CC3)c2c1	40286717	PDHRVLMUFHSMED-NRFANRHFSA-N	405.458	2.409	30	40	HEEB	
Cc1ccc(/N=C(/Cc2nc3c(O)nc(=O)n(C)c3[nH]c2=O)c2ccccc2)cc1	1616032756	WTRWTIYKVJZFEY-KQWNVCNZSA-N	401.426	2.394	30	40	HEEB	
C=CCN1C(=O)/C(=C\c2c(NCCOC)nc3ccccn3c2=O)SC1=S	2252322	FLHDIQQBEHFOLM-ACCUITESSA-N	402.501	2.140	30	40	HEEB	
COc1ccc(C)cc1CN(C)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	24325730	UHUPGKBVLOZFLM-UHFFFAOYSA-N	401.488	2.468	30	40	HEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)cc1OC	102486958	YVMYQBJEHXINQZ-NHFXJNLRSA-N	424.453	2.262	30	40	HEEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)c(C)c1	16741028	FWUHHICZHIGKPS-ZJWOPCONSA-N	403.323	2.379	30	40	HEEB	
CC(C)OC(=O)COc1cc(N(C)C)ccc1C=Nn1c(O)nc2ccccc2c1=O	409355704	KDTUGNDMLPQAMZ-UHFFFAOYSA-N	424.457	2.381	30	40	HEEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2Cc2ccccc2F)n(C)c1=O	4469494	HTSOQKFRNJPOJF-UFFVCSGVSA-N	412.450	2.129	30	40	HEEB	
COc1cc2c(cc1OC)/C(=C/C(=O)c1cccc(S(=O)(=O)N(C)C)c1)NCC2	5353695	HGMFTGURANOKEB-AQTBWJFISA-N	416.499	2.324	30	40	HEEB	
CCOC(=O)/C(=N\CCCN1CCOCC1)NNc1cccc(C(F)(F)F)c1	5446714	SNRYQSVSAVCSFY-UHFFFAOYSA-N	402.417	2.306	30	40	HEEB	
Cc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	5516532	DUFXVANAMDMKCT-NOJWBWKLSA-N	410.517	2.160	30	40	HEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1	6786750	AUFHGJNRHIOYET-WOOAAIBNSA-N	412.442	2.042	30	40	HEEB	
CCc1cccc(CC)c1N1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	9383454	UZQHIXTVVPGLSG-TWQPLMFFSA-N	424.544	2.278	30	40	HEEB	
O=C(ONC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NOC(=O)c1ccccc1)c1ccccc1	17310901	GHODQHWTFMVZTK-RDGPPVDQSA-N	420.421	2.201	30	40	HEEB	
C=CCn1c(S[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C	21668542	MTKMZOJIBWSURV-ZIAGYGMSSA-N	424.548	2.159	30	40	HEEB	
C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)N2CCOCC2)SC1=S	408577880	VGIWXONSFGSALT-VBKFSLOCSA-N	404.513	2.311	30	40	HEEB	
N#CCCN(C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1F	13135116	QVMOZGJYTISSEL-UHFFFAOYSA-N	422.416	2.485	30	40	HEEB	
C=C(C)C[C@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]21O3	100165264	YVNOQYLCFXZBIS-GBHDBEGYSA-N	413.470	2.448	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@@H]2c2ccc(OC)c(OC)c2)cc1	103918106	CLNQAVONTQMAAY-LFVOPCPISA-N	413.426	2.126	30	40	HEEB	
NC(=S)N/N=C(/CCC(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)c1ccco1	17194846	BZTJGALBCUPEED-JAIQZWGSSA-N	403.420	2.369	30	40	HEEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C1/CCc2ccccc21	33679925	MLWMRQAAIFJLSG-JZJYNLBNSA-N	416.459	2.378	30	40	HEEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301376	RLYRUBBDTUORIQ-XSAFGROZSA-N	406.533	2.048	30	40	HEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1	102706657	ZULPEKOKCHCSDP-YDJIHCHBSA-N	407.470	2.144	30	40	HEEB	
C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	224845778	KYMPAYBMQOMALK-UHFFFAOYSA-N	405.428	2.303	30	40	HEEB	
CSCC[C@H](NC(C)=O)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	3117153	CECGJUSTWDQEHD-AWEZNQCLSA-N	409.533	2.238	30	40	HEEB	biogenic
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1	6160438	BBHMKCCOCKYZNC-NHFXJNLRSA-N	408.454	2.441	30	40	HEEB	
CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(C(=O)OC)Nc3nnnn32)ccc1O	12467904	BHFYNAGNZYEPOW-GOSISDBHSA-N	421.413	2.102	30	40	HEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c1	16559683	YJZQBRONGJUOPP-UHFFFAOYSA-N	414.483	2.391	30	40	HEEB	
Fc1cnc(N/N=C\c2cc3c(cc2Br)OCO3)nc1N1CCOCC1	32170393	HMMGKNIBUFHGJP-SCDVKCJHSA-N	424.230	2.390	30	40	HEEB	
C/C(=N/NC1=NC(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S1)c1ccco1	33678374	PGJMXSBUTIYJMV-LKEIMFIWSA-N	400.416	2.318	30	40	HEEB	
C#CCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(S(N)(=O)=O)ccc21	100875513	IATOOERLOIAPJL-JZJYNLBNSA-N	405.888	2.378	30	40	HEEB	
COc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c(OC)c1	12774809	WOXMCSKXVBHJMN-UHFFFAOYSA-N	403.460	2.427	30	40	HEEB	
CCSc1[nH]c(N=C(NC(=O)c2ccccc2)SC)c(C(N)=O)c1C(N)=O	18029176	KKTSOAWLLLTNNU-UHFFFAOYSA-N	405.505	2.105	30	40	HEEB	
C=CCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)s1	224445675	SKPLDZONSQEVRF-UHFFFAOYSA-N	413.550	2.311	30	40	HEEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccs1)N1CCOCC1	23106794	SNXPLOSHDUWSAB-INIZCTEOSA-N	418.906	2.401	30	40	HEEB	
C=CCn1c(S[C@H](C)C(=O)N2CCOCC2)nnc1-c1ccc([N+](=O)[O-])cc1	32945152	PPIIFVWAVLAKIC-CYBMUJFWSA-N	403.464	2.379	30	40	HEEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1	3219443	DEHSVTQXGBHFKQ-UHFFFAOYSA-N	415.471	2.384	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1ccncc1	13688598	XHROMTUKDCHVIB-SFHVURJKSA-N	413.499	2.444	30	40	HEEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@@H](C3CCCCC3)C2)cc1	95939150	BCNYKHLXVQTKCG-LJQANCHMSA-N	405.520	2.300	30	40	HEEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O	101021041	AIWVOJFJUIRKGJ-WOYQOKQOSA-N	406.192	2.204	30	40	HEEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)cc1	22786670	HOCDPSKKMDDGPR-UHFFFAOYSA-N	417.513	2.441	30	40	HEEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(c3ccccn3)C2=O)c(OC)c1	58226085	WLEUXLMWGOXPRQ-ZHRRBRCNSA-N	411.458	2.026	30	40	HEEB	
C=C(C)CN(CC)C(=O)COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1	15128028	ARUXHERFYFXNRS-UHFFFAOYSA-N	418.515	2.476	30	40	HEEB	
CCOc1cc(/C=N/n2c(C)nnc2S)cc(I)c1O	408884731	ZDBJDZIUIYMBIK-MKMNVTDBSA-N	404.233	2.466	30	40	HEEB	
O=C(Cn1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c2ccccc21)N1CCOCC1	408960373	FHNVWPJOLMXTJZ-WSDLNYQXSA-N	408.418	2.249	30	40	HEEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	6790315	SRLAOAPSASREBV-UHFFFAOYSA-N	413.455	2.138	30	40	HEEB	
C=CCNC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12	6904889	MYCSPAKYWYQEON-UHFFFAOYSA-N	405.483	2.487	30	40	HEEB	
C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC(C)C)c1=N	101161551	ABHTWVHSWUVDKM-UHFFFAOYSA-N	409.490	2.168	30	40	HEEB	
CCn1cc(N2CCC[C@@H](Nc3ncc(C#N)cc3Cl)C2)c(=O)n(CC)c1=O	2298192573	RHPVCMPEDDPHKP-CQSZACIVSA-N	402.886	2.051	30	40	HEEB	
Cc1ccccc1NC(=S)N/N=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C	8013366	YCVOTAJZJNNDEN-RPJLVFAOSA-N	405.549	2.488	30	40	HEEB	
C=CCn1c(=N)c(C(=O)NCc2ccc(OC)cc2)cc2c(=O)n3ccccc3nc21	101068896	FQHMSCAJHSKEBY-UHFFFAOYSA-N	415.453	2.253	30	40	HEEB	
CN1CCc2c(sc(NC(=O)CN3CCN(Cc4ccccc4)CC3)c2C#N)C1	408583857	XVUPZYUZGCVZEQ-UHFFFAOYSA-N	409.559	2.364	30	40	HEEB	
N#CCCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccccc1	3341705	RITBVVRTOWGMHH-UHFFFAOYSA-N	416.437	2.446	30	40	HEEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccc(Br)cc12	6878968	ARTYSPAGNBRVCS-SFHVURJKSA-N	419.231	2.020	30	40	HEEB	
COc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	9138522	JJHUVUJYAUVVRB-CPNJWEJPSA-N	420.447	2.070	30	40	HEEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccc(N3CCCC3=O)cc2)C1=O	14095156	WNZUVANKFINEAL-HSZRJFAPSA-N	416.437	2.335	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCn2ccc3ccccc32)CC1	14896572	VLFYHQPSXIDUMB-UHFFFAOYSA-N	422.510	2.436	30	40	HEEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(C)cn23)n(C)c1=O	4250670	KGSNBDDHJUJLDB-UHFFFAOYSA-N	414.263	2.396	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1)c1ccccc1	6813700	JMWZHWAEKPCUBQ-FQEVSTJZSA-N	407.470	2.382	30	40	HEEB	
Cc1ccccc1Cn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C	12559276	SWQAKYIVUSVAIP-WYMPLXKRSA-N	420.448	2.376	30	40	HEEB	
C=CCn1c(SCC(=O)NCCCOC)nnc1[C@H]1COc2ccccc2O1	20972691	WXXPFRCDLDSSRU-MRXNPFEDSA-N	404.492	2.221	30	40	HEEB	
CC(=O)OC[C@H](O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118917808	VUUVQSSKKHJUHI-HRWGNQOISA-N	406.519	2.144	30	40	HEEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)o1	9357406	ATAPBRRUCMARFS-WOOAAIBNSA-N	412.442	2.343	30	40	HEEB	
Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	89522718	BPEXFKANJSAAPR-QGZVFWFLSA-N	401.492	2.196	30	40	HEEB	
N#Cc1cc2c(nc1N1C[C@@H]3CN(c4nccc(C(F)(F)F)n4)C[C@H]3C1)CCOC2	1888854007	RRTHUQDAWKPXFF-HUUCEWRRSA-N	416.407	2.407	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	5267307	AIRUWYNQFSVULX-MJSOTNEESA-N	410.517	2.105	30	40	HEEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1	5785989	KOFVGOBTYJNQHU-YWZLYKJASA-N	405.882	2.286	30	40	HEEB	
C[C@@](C#N)(NC(=O)CN1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CC1	26606767	HANYFYUJLAQBSP-IBGZPJMESA-N	408.424	2.272	30	40	HEEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32634579	JQHJRIKFBQHCOW-UWLOGMJLSA-N	403.323	2.461	30	40	HEEB	
COc1ccc2c(c(S(=O)(=O)c3ccccc3)cn2S(C)(=O)=O)c1C[C@H]1CO1	98086469	VIRPMXGYIMBXTJ-ZDUSSCGKSA-N	421.496	2.232	30	40	HEEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	101310225	VKNBCNVQIYOKIY-IJZWUNAWSA-N	418.924	2.369	30	40	HEEB	
Cc1nn(C)cc1S(=O)(=O)N1c2c(C#N)cnn2[C@@H](C(F)(F)F)C[C@H]1C1CC1	103160776	ABXIADJJHCRYQE-GXTWGEPZSA-N	414.413	2.278	30	40	HEEB	
CCN(CC)c1ccc(C(=O)NN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1	3237739	LMEGYSUUSCVBCB-UHFFFAOYSA-N	404.474	2.266	30	40	HEEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1OC	4248259	NUVPCMQIJQTJMK-MRXNPFEDSA-N	411.458	2.291	30	40	HEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(\O)c1ccco1	6813682	FEJLEZYVKMBQPI-SELCWUDQSA-N	400.406	2.173	30	40	HEEB	
COc1ccccc1OCC(=O)NC1(C#Cc2cncc(C(N)=O)c2)CCCCC1	12224605	VUJVJGGAMHANIA-UHFFFAOYSA-N	407.470	2.439	30	40	HEEB	
CC1CCC2(CC1)NC(N1CCN(Cc3ccc4c(c3)OCO4)CC1)=NC(=O)[C@@H]2C#N	20636671	CCHMZFWZWLNJDM-HRZDDSQGSA-N	423.517	2.107	30	40	HEEB	
Cc1nc2ccccc2c(=O)n1[C@H](C)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	32809666	WQDWILRVVDCFMU-QGZVFWFLSA-N	415.497	2.482	30	40	HEEB	
C[C@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	100438230	SNEHQGZSMYSVFT-SUMWQHHRSA-N	406.435	2.092	30	40	HEEB	
COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312727	NCRUEMQVGGFUTO-ZWEUNIGQSA-N	412.533	2.351	30	40	HEEB	
COc1ccccc1N(CCC#N)C(=O)CSc1nnnn1-c1ccc(O)cc1	2646455	SDGNLHWGWHMGAV-UHFFFAOYSA-N	410.459	2.415	30	40	HEEB	
COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1O	9479365	HDAMSFIGVGTVLS-KRXBUXKQSA-N	403.456	2.318	30	40	HEEB	
C=CCNc1nc(N2CCN(CCO)CC2)nc2c1C(=O)C[C@@H](c1ccccc1)C2	20801887	MXFQTMDAUFRUSV-SFHVURJKSA-N	407.518	2.102	30	40	HEEB	
N#Cc1ccc(CN2CCN(CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC2)cc1	24969308	IGAMRFRPFAZOSV-DEOSSOPVSA-N	417.557	2.067	30	40	HEEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507729	QRMDVCMMPGMPPC-CWHBOQEOSA-N	410.517	2.058	30	40	HEEB	
COC(=O)Cn1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc2ccccc2c1=O	14248848	MBFVELJXVAHVKZ-ZUOKHONESA-N	416.503	2.105	30	40	HEEB	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)c1ccc2c(c1)CCC2	24162003	YLPDBDHSRFREIU-CQSZACIVSA-N	412.467	2.140	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	101306501	DDRKGOKEXBUSIS-ZYGCFWSJSA-N	416.524	2.363	30	40	HEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1ccc([N+](=O)[O-])cc1	6787112	PQOKMZVNJCGOCN-SELCWUDQSA-N	410.430	2.363	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)CCC3)CC1	8303272	SOGZPOHUELTLAS-UHFFFAOYSA-N	401.513	2.255	30	40	HEEB	
Cc1cnn(-c2ccc(/C(O)=N/S(=O)(=O)c3ccc(CNC(N)=O)cc3)cc2)c1	48304242	MWQIYGZHGZIBEU-UHFFFAOYSA-N	413.459	2.043	30	40	HEEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101309337	SHGIOVXAWUJYBX-MNGLYYNBSA-N	410.517	2.160	30	40	HEEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)OC	409353303	IVGZAGUZGQWLTF-CYBMUJFWSA-N	411.414	2.323	30	40	HEEB	
COCCCn1/c(=N\C(=O)c2ccco2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102477950	FYIDBKQFSRLXQF-PLRJNAJWSA-N	417.425	2.200	30	40	HEEB	
C=CCN1C(=O)/C(=C\c2cc(Br)c(OC)c(OC)c2)C(=O)NC1=S	230464734	JLVDVRLGBGHKJC-POHAHGRESA-N	411.277	2.279	30	40	HEEB	
COC(=O)[C@@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl	409407648	VDDQMUGBHLWIJT-ZMPPFODHSA-N	402.834	2.421	30	40	HEEB	
CC(C)NC(=O)NC(=O)COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F	3247330	QJEWPZXUDJUOFS-BQYQJAHWSA-N	401.341	2.135	30	40	HEEB	
N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1	9293487	DNHWTUNIISFBLZ-KKYBAHIESA-N	424.485	2.436	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1OC	20219531	OIMKABKKOOZTSM-LJQANCHMSA-N	411.458	2.239	30	40	HEEB	
N#CC(I)(I)I	65748975	FPLKKVRZMCRRLN-UHFFFAOYSA-N	418.741	2.469	30	40	HEEB	in-vitro
C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1c(O)cc(C)oc1=O	101160178	LFVBLIIJFRNELW-CXUHLZMHSA-N	401.238	2.119	30	40	HEEB	
COc1ccccc1[C@H]1/C(=C(\O)c2c(C)n[nH]c2C)C(=O)C(=O)N1CCCN(C)C	102750635	APCBWIOSNCEMBP-WOOAAIBNSA-N	412.490	2.409	30	40	HEEB	
O=C(O)C[C@@H]1S/C(=N\c2ccccc2)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1=O	16451106	QWFYSQVOTSYLRT-JGWKNBOWSA-N	414.399	2.346	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC	32504188	JBTKMJXRSUCFTE-MPEFFXGESA-N	412.533	2.351	30	40	HEEB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	12979091	WMMFIUPYZKWOMT-HXUWFJFHSA-N	420.469	2.178	30	40	HEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	36638717	KPMSVASSEQRABK-RWAGNWRCSA-N	412.533	2.351	30	40	HEEB	
O=C(NCC#CCOc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	90730833	LVVSAZCYBIZIRU-OAHLLOKOSA-N	410.401	2.106	30	40	HEEB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1	2692913	FRRGRYVEUPOWQN-UHFFFAOYSA-N	423.516	2.156	30	40	HEEB	
CS[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716430	PLMYWWATJWLMHU-YJYMSZOUSA-N	420.443	2.259	30	40	HEEB	
Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)Nc2cccc(C#N)c2)c1=O	67235396	FISIWDJGMLCLEC-UHFFFAOYSA-N	413.437	2.216	30	40	HEEB	
C=CCn1c(=S)[nH]c(O)c([C@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c1=O	100749326	FUXUWQWUSXYEDD-QGZVFWFLSA-N	417.487	2.309	30	40	HEEB	biogenic
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1	102539716	LVDGYIHZPNOLJB-LFVOPCPISA-N	423.469	2.242	30	40	HEEB	
N#Cc1cc(CN2CC[C@@]3(COCc4cnc(N5CCCC5=O)nc43)C2)ccc1F	247646422	KIMRHZKWGSFPMB-QFIPXVFZSA-N	407.449	2.288	30	40	HEEB	
NS(=O)(=O)c1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)cc1	408776108	LUYWBWCRRHSCPS-UDWIEESQSA-N	419.484	2.156	30	40	HEEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1	4812633	VZQPOTAEJBPHBL-YDZHTSKRSA-N	402.458	2.236	30	40	HEEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	6659763	RLYRUBBDTUORIQ-VXAPJYQHSA-N	406.533	2.048	30	40	HEEB	
CCCCOc1cccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9419413	VTAGUGHECZCXPU-IEAPLQLESA-N	412.533	2.113	30	40	HEEB	
CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(C#N)oc3ccccc23)c1	15279210	WLQMCNRTNXXOQI-UHFFFAOYSA-N	413.411	2.471	30	40	HEEB	
C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408771447	GWUUNBVYZATGBI-UHFFFAOYSA-N	418.515	2.239	30	40	HEEB	
CCN(CC)C1=C(C(=O)c2ccccc2)N(CC(N)=O)S(=O)(=O)c2ccccc21	779492	IGLVBTJTBPESQL-UHFFFAOYSA-N	413.499	2.070	30	40	HEEB	
CCOC(=O)c1ccc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1	6809414	KJJAETDJQNFEBB-UHFFFAOYSA-N	400.394	2.355	30	40	HEEB	
COC(=O)c1cc(/N=C(\O)C[C@H]2N[C@H]3CCCC[C@H]3N=C2O)cc(C(=O)OC)c1	82056152	YGZSNFKLHOULJN-ARFHVFGLSA-N	403.435	2.477	30	40	HEEB	
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cc(Br)c(O)cc1O)[C@H]1C=C[C@H]2C12CC2	105182509	UZMGNAUDPZRCIU-ZPCKCDSUSA-N	403.232	2.391	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc(Cl)c1	4291687	DBQBIWPNSKUITJ-HNNXBMFYSA-N	401.850	2.298	30	40	HEEB	
CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC	5673731	PSNONMCBJXMIIO-QGZVFWFLSA-N	411.458	2.056	30	40	HEEB	
N#Cc1cccc(NC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1	6560042	HIAFXRXVNHIPGP-UHFFFAOYSA-N	405.241	2.350	30	40	HEEB	
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2	9242779	WEBFNEUHFTYPDQ-CLOLTHTBSA-N	424.544	2.495	30	40	HEEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1	102546474	YOWQMTOHIMNYJS-GROYHEBESA-N	403.456	2.187	30	40	HEEB	
CCOc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)ccc1O[C@@H](C)C(=O)N(C)C	103337946	CMVQBVJMURSBJL-OJVRLBSESA-N	415.442	2.169	30	40	HEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](c1cccs1)N1CCOCC1	13011470	RKARFUDPULXGRJ-GOSISDBHSA-N	414.531	2.047	30	40	HEEB	
C[C@@H]1Oc2ccccc2N(C/C(O)=N/c2nc(CN3CCOCC3)cs2)C1=O	22701956	HIEQBBIOFGQNRY-ZDUSSCGKSA-N	402.476	2.377	30	40	HEEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101303278	UFGDQHXIXLCPJD-TXXBVZAJSA-N	416.908	2.115	30	40	HEEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	101315697	CPHOCKDEGAQCIH-VDJZKRNCSA-N	419.406	2.100	30	40	HEEB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)COc3ccc(C#N)cc3)CC2)c1	5392619	SQHRNDNYJWDOKI-UHFFFAOYSA-N	413.499	2.087	30	40	HEEB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccccc1C#N	5938900	HRAXMNXHQNYIIW-UHFFFAOYSA-N	400.460	2.166	30	40	HEEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	6659762	RLYRUBBDTUORIQ-HYLQGWQCSA-N	406.533	2.048	30	40	HEEB	
CCCCOc1cccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9419411	VTAGUGHECZCXPU-MKRGEVTBSA-N	412.533	2.113	30	40	HEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@]12C(=O)N(C)c1ccccc12	9557130	OBMNRMOUUSIOFD-HSZRJFAPSA-N	424.428	2.489	30	40	HEEB	
COC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(c3cccc(F)c3C#N)CC2)c1	30359182	WZWLIQBQSCUZNP-UHFFFAOYSA-N	417.462	2.303	30	40	HEEB	
CCOc1cc(/C=N/n2c(C)nnc2S)cc(Br)c1OCC(=O)O	408856554	KQECEVWTGMAOTG-OMCISZLKSA-N	415.269	2.382	30	40	HEEB	
N#CC1(C(=O)N2CC[C@@]3(CCc4nnc(C(=O)NCC5CC5)n4CC3)C2)CCCC1	2055785459	XSDXPCINKDLWEY-OAQYLSRUSA-N	410.522	2.057	30	40	HEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccnc1	6275587	GEQHQQAXDTVPSW-YDJIHCHBSA-N	423.469	2.226	30	40	HEEB	
COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	6660123	FKEMSVVLGAYSFN-WWLIHPJQSA-N	400.909	2.360	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(Br)cc1	12377512	YRYJXNDVKWRFKL-ZDUSSCGKSA-N	418.247	2.386	30	40	HEEB	
Cc1cccc2cc(C#N)c(NCC/N=C(/S)NCCCN3CCOCC3)nc12	20151295	MMDYELLRHZIODZ-UHFFFAOYSA-N	412.563	2.425	30	40	HEEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(N)=O	409207945	DBXOYCWPVQKZTH-OCKHKDLRSA-N	403.351	2.212	30	40	HEEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCCC)[C@]12C(=O)Nc1ccccc12	2232628	KBAWBPZLPJRNJD-JOCHJYFZSA-N	412.442	2.424	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2c(F)cccc2Cl)CC1	3412202	UDDSVARALOPGEA-UHFFFAOYSA-N	421.881	2.426	30	40	HEEB	
C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1	216866940	GLAIISQMHZFBMY-UHFFFAOYSA-N	415.515	2.440	30	40	HEEB	
C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1	3481903	VTXXMYGYOYORFA-UHFFFAOYSA-N	422.890	2.278	30	40	HEEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(C#N)cc1	5943578	QQZTWUOQMVUKKK-CQSZACIVSA-N	415.471	2.301	30	40	HEEB	
Cc1cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)n(CCC#N)n1	58099382	CVKUYSKJXYLMFY-UHFFFAOYSA-N	407.521	2.132	30	40	HEEB	
C=CCN1C(=O)[C@]2(N[C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	100118963	GSOBDHZUUAHYTL-ODSAXCBOSA-N	401.466	2.208	30	40	HEEB	
C=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(Br)ccc21	100874381	QDUAGLQSQHOLFP-VLGSPTGOSA-N	408.277	2.228	30	40	HEEB	
CC(=O)c1cccc(NC(=O)C(=O)[C@@H](c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1	1631443	POBPSTWMYMQFOL-QGZVFWFLSA-N	423.341	2.266	30	40	HEEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@]12C(=O)N(C)c1ccccc12	24147396	XWEBBMPMFYQCHS-HSZRJFAPSA-N	423.444	2.096	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118917782	ZOCUOMKMBMEYQV-XWRGVIDISA-N	420.477	2.221	30	40	HEEB	
C=CCOc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1OCC	409042411	MVNKYMPGRWGCEY-YRNVUSSQSA-N	414.199	2.435	30	40	HEEB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCOCC4)o3)cc2)C1	36627856	YCOMOMAJEOPMMV-HNNXBMFYSA-N	416.503	2.470	30	40	HEEB	
N#Cc1ccccc1NC(=O)C(=O)NCC1CCN(C(=O)c2ccccc2F)CC1	43944030	UMOSUUUYPSLURO-UHFFFAOYSA-N	408.433	2.304	30	40	HEEB	
O=C1C(=O)N(CCOCCO)[C@H](c2cccs2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102544589	XTGCYMYKDHMXTG-IBOXJLQUSA-N	418.427	2.087	30	40	HEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccco1	102928751	FVHKAOFVHCPMJA-LFVOPCPISA-N	412.442	2.424	30	40	HEEB	
C=C(C)Cn1c(=O)c2c(nc3n(Cc4ccc(OC)cc4)c(C)c(C)n23)n(C)c1=O	4314081	RIZPWPGLNHQCAE-UHFFFAOYSA-N	407.474	2.399	30	40	HEEB	
N#CCn1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21	4676493	LFDZOTZYKOFHFP-GZTJUZNOSA-N	410.455	2.060	30	40	HEEB	
Cc1cc(C)cc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	5489075	SHGIOVXAWUJYBX-VVWDJWGFSA-N	410.517	2.160	30	40	HEEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	5516511	UFGDQHXIXLCPJD-VHLXVWNNSA-N	416.908	2.115	30	40	HEEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1	12421010	SBVZKJWBPULATG-UHFFFAOYSA-N	400.464	2.162	30	40	HEEB	
O=C(C[C@@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O)Nc1ccc(F)c(F)c1	71279462	HCLPMSVZTHWRGN-XYJSHWMKSA-N	405.792	2.425	30	40	HEEB	
C#CCN(CC1CC1)C(=O)C1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1	89991178	RKADMSKMPYOJJX-UHFFFAOYSA-N	404.532	2.358	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1	102738088	WAWWNPWGKKUJOX-WOOAAIBNSA-N	420.473	2.140	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(COc3ncc(F)cn3)C2)cc1	1888890858	JPHMGACZYIUGRH-KXBFYZLASA-N	402.451	2.357	30	40	HEEB	
CCCCCCn1c(N/N=C/c2cccc(OC)c2O)nc2c1c(=O)[nH]c(=O)n2C	4312505	CMSLEIDUJSARDQ-CIAFOILYSA-N	414.466	2.164	30	40	HEEB	
C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@H](C)C[C@H]32)C(=O)NC1=S	4624344	VRDFBBPSJLJMTB-SLSDUTBNSA-N	414.487	2.172	30	40	HEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	101303821	CPXXQVVSLVQVDT-CYVDBUDESA-N	409.316	2.241	30	40	HEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc1OC	104239414	SKSPRRKZPINXCG-GHNGSUTGSA-N	400.431	2.280	30	40	HEEB	
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224834671	HJPSPWLVACTVTP-UHFFFAOYSA-N	416.455	2.282	30	40	HEEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c(=O)oc2c1	12895593	LJVMKKLWHOQHEG-HNNXBMFYSA-N	419.499	2.244	30	40	HEEB	biogenic
Cc1ccc(C(=O)NCc2ccccc2)cc1/N=C1/N[C@@H]2CS(=O)(=O)C[C@@H]2S1	71328602	IJEDORAAVBSPRF-MSOLQXFVSA-N	415.540	2.415	30	40	HEEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1	225092381	RTLWOIIQTDDAAS-UHFFFAOYSA-N	410.502	2.270	30	40	HEEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC	408919215	UXRWUUIMWXARDS-UXBLZVDNSA-N	411.277	2.279	30	40	HEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	95481047	MLIRYUCBHVFGJI-OYPIUGFMSA-N	409.316	2.241	30	40	HEEB	
C#CCn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2cc(S(N)(=O)=O)ccc21	100875506	SOCBKPNYWMXBHS-JZJYNLBNSA-N	405.888	2.378	30	40	HEEB	
CC(=O)Nc1ccc(/C(C)=N\Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1	4199571	IIUWXYBLVVAVPL-YSMPRRRNSA-N	424.509	2.103	30	40	HEEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	9450548	CPHOCKDEGAQCIH-LCJLFDQKSA-N	419.406	2.100	30	40	HEEB	
CNCCCc1n[nH]c(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1C#N	40049354	OSWMDIDRQBQMJZ-UHFFFAOYSA-N	407.453	2.499	30	40	HEEB	
C#CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408568572	IAWYTDNALFXKBA-KUBZRAOGSA-N	407.426	2.275	30	40	HEEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCOCC3)s2)nc1	7982229	LSCFAXGEDDSJLN-DEDYPNTBSA-N	423.564	2.456	30	40	HEEB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	24293869	WKNCORSWQBENOP-UHFFFAOYSA-N	416.485	2.455	30	40	HEEB	
N=C(N/N=C/c1ccccc1O)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	100698660	YBYXJPVZWBBYKD-SBUZPKSBSA-N	412.427	2.014	30	40	HEEB	
COc1cccc([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN(C)C)c1	102742433	QJOBIZRZDCRLQV-WOOAAIBNSA-N	410.474	2.085	30	40	HEEB	
CCOc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)ccc1O[C@H](C)C(=O)N(C)C	103337951	CMVQBVJMURSBJL-KWUJTWRBSA-N	415.442	2.169	30	40	HEEB	
CCOC(=O)[C@H]1/C(=N\O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1	105315143	DGWIJMWFTDFEFR-QVVWLVGJSA-N	406.479	2.180	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	123430108	TWTQAUNDMFWPEE-RVSQSDRDSA-N	406.519	2.385	30	40	HEEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C(=O)NC1=S	9260194	LCGBVHJRUUWXAQ-RUDMXATFSA-N	415.254	2.270	30	40	HEEB	
C=CCN1C(=O)c2ccc(C(=O)NCc3ccc(Cn4cncn4)cc3)cc2C1=O	32868926	YJSIXKHLVZXGEA-UHFFFAOYSA-N	401.426	2.038	30	40	HEEB	
CN1C(=O)C(/C(N)=N/OCc2ccc(F)cc2Br)=C(N)C12CCCC2	63456298	IBVJXEKCILRRHN-UHFFFAOYSA-N	411.275	2.375	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1cccc([N+](=O)[O-])c1	251187065	RYXJYPORALYOKQ-NYUBLWNDSA-N	417.414	2.093	30	40	HEEB	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)C1=O	53270993	TWGMQBOREDKDFH-UHFFFAOYSA-N	418.409	2.053	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O	224585409	NEPZMZRCQXRCKC-GOSISDBHSA-N	401.488	2.174	30	40	HEEB	
COC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2Cl)N=C(S)NC(=O)[C@H]1C#N	6384906	KRZVWEJSKCGCNI-PSLIRLAXSA-N	400.243	2.033	30	40	HEEB	
C=C(C)C(=O)OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C	5194777	KGBBDBRJXGILTQ-UHFFFAOYSA-N	408.447	2.450	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccs1)c1ccc([N+](=O)[O-])cc1	9425030	OQTHUARHOUUUQR-INIZCTEOSA-N	418.427	2.244	30	40	HEEB	
C=CCn1cnnc1S[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1	22712417	KAKMFJYNZDTEDN-CYBMUJFWSA-N	409.537	2.270	30	40	HEEB	
COc1ccccc1NC(=O)c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1	6918239	FJRXYNGILRIARE-DOTOQJQBSA-N	417.512	2.437	30	40	HEEB	
C=CCNC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C	22636471	DUECSHSJYIUGLW-NHYWBVRUSA-N	411.842	2.237	30	40	HEEB	
Cc1nc(C#N)c(N2CCN(C(=O)CN(C)Cc3c(F)cccc3Cl)CC2)o1	29698192	SFFUCPCUPZNHQG-UHFFFAOYSA-N	405.861	2.428	30	40	HEEB	
C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	220407322	UEZVIMHMNAGAST-ZDUSSCGKSA-N	402.432	2.454	30	40	HEEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)ccc1O	9244219	ZMPKMTSERVODFN-KRWDZBQOSA-N	419.455	2.050	30	40	HEEB	
COc1ccc(CN(C)C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(OC)c1OC	12889603	RAFQCOUHRBEISX-UHFFFAOYSA-N	413.474	2.480	30	40	HEEB	
C=CCOC(=O)c1sc(NC(=O)CN2CCO[C@H](C)C2)c(C(=O)OCC)c1C	22130717	JIXIDEBBJPPUSR-GFCCVEGCSA-N	410.492	2.235	30	40	HEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1ccc(F)cc1	4427325	QTMNNPVARYYRKD-GHNGSUTGSA-N	400.406	2.173	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1[N+](=O)[O-])c1cccs1	9459576	WNFSNZNFHVKACX-INIZCTEOSA-N	418.427	2.244	30	40	HEEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)NCc1ccc(C(=O)N2CCOCC2)cc1	32760281	QHNDIKVSOZBDCQ-UHFFFAOYSA-N	423.517	2.135	30	40	HEEB	
N#CCn1c(CN2CCCC[C@H]2C(N)=O)nc2scc(-c3ccccc3)c2c1=O	58135551	JQYHEKGLHTYTBW-INIZCTEOSA-N	407.499	2.488	30	40	HEEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)s1	222845511	QYAWLCLEPAWUOU-UHFFFAOYSA-N	402.498	2.360	30	40	HEEB	
CCCCc1ccc(N/N=C(\C(C)=O)C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1	2100140	RQVAXQASBIACBB-ZXVVBBHZSA-N	423.473	2.223	30	40	HEEB	
Cc1c(/C=C2\SC(=S)N(C(C)C)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N	2358431	MWUNSDXHTBOROO-DHDCSXOGSA-N	418.544	2.012	30	40	HEEB	
N#Cc1ccsc1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1	3552273	RWOIHOYVTIIYNK-UHFFFAOYSA-N	400.384	2.412	30	40	HEEB	
COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	32506929	BAVLZAIMQZQNIN-KDTXOIQASA-N	412.533	2.351	30	40	HEEB	
C=C(C)CN(CC)C(=O)COC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O	32666198	DKMJLGHTDZBJIE-UHFFFAOYSA-N	421.538	2.481	30	40	HEEB	
C=CCN1C[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4cnc(C)cn4)o3)CC2)CC1=O	100156194	XJDPLWZIANCZKK-IXDOHACOSA-N	424.505	2.260	30	40	HEEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O)C31CC1	100545026	UZMGNAUDPZRCIU-FSXJAHQLSA-N	403.232	2.391	30	40	HEEB	
CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1	4123543	XJFBGUCTWDXUDR-MRXNPFEDSA-N	409.280	2.066	30	40	HEEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc(F)cc1	5163342	DZXGOGHILUCZNV-XDHOZWIPSA-N	408.411	2.201	30	40	HEEB	
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	5377349	LSBSXXISBAPAEN-KXUCEINESA-N	410.517	2.453	30	40	HEEB	
CS(=O)(=O)N1NC(=N)/C(=N/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=N	16949215	UIKLFDTWHCJZOY-GGIKPESYSA-N	416.307	2.226	30	40	HEEB	
CCN1C(=O)/C(=N/Nc2ccc(S(=O)(=O)N(CC)CC)cc2)SC1=S	103469221	KTXVLTRSSYFDLC-LGMDPLHJSA-N	400.551	2.323	30	40	HEEB	
C=CCOc1c(Cl)cc(/C=C2/C(=O)N(CC(=O)OC)C(=S)N2C)cc1OC	409200933	KMRMSTRURPOHFU-JYRVWZFOSA-N	410.879	2.486	30	40	HEEB	
Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1cccc(C#N)c1	11906465	AFFYUVPOFBPFIH-UHFFFAOYSA-N	419.484	2.042	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccncc1	13688596	XHROMTUKDCHVIB-GOSISDBHSA-N	413.499	2.444	30	40	HEEB	
C=CCN1C[C@H](C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)CC1=O	19127471	IXJJHBCLVFXSNA-WCXIOVBPSA-N	421.492	2.455	30	40	HEEB	
CC(C)Cc1nc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(C#N)c2c1CCCC2	20622111	XIEMEBNKMXHSQB-UHFFFAOYSA-N	423.561	2.302	30	40	HEEB	
COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(Cl)cc3)NC2)cc1OC	30874858	YQYVMSXOIMSAOE-UHFFFAOYSA-N	424.910	2.012	30	40	HEEB	
Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(C#N)cc3)CC2)s1	96435763	YLNVHHIADWIFJK-UHFFFAOYSA-N	418.544	2.263	30	40	HEEB	
COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccccc1C#N	206806149	SWSGSLWNGVCDJY-GOEBONIOSA-N	404.419	2.081	30	40	HEEB	
C=C(C)C[C@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]21O3	1424549	YVNOQYLCFXZBIS-HAQLJNRYSA-N	413.470	2.448	30	40	HEEB	biogenic
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	5489429	XKTCJJSMGWKKRS-BFESSNOMSA-N	416.908	2.196	30	40	HEEB	
Cc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	5516069	CVZFOOWZDYDDPU-YHCMSDNUSA-N	416.908	2.115	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)cc1	14245020	ZTDMKEOGBJHVMJ-UHFFFAOYSA-N	401.463	2.414	30	40	HEEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101309334	SHGIOVXAWUJYBX-YPWSZFOLSA-N	410.517	2.160	30	40	HEEB	
CCOc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4cc(C)ccc4nc32)c([N+](=O)[O-])c1	16752167	DGMGCFUJWMVZLB-UHFFFAOYSA-N	417.381	2.486	30	40	HEEB	
COc1cc(/C=N\Nc2nnn[nH]2)cc(I)c1OC(C)C	33386583	MQBVKRUSFNZGRE-NSIKDUERSA-N	402.196	2.046	30	40	HEEB	
CC(=O)c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(C#N)cc4)C3=O)CC2)cc1	215727113	GPECNXXZSRKJNO-NRFANRHFSA-N	402.454	2.215	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(Cn2cnc3ccccc3c2=O)CC1	1775972639	ORSNJUSSEUHLOI-UHFFFAOYSA-N	408.483	2.369	30	40	HEEB	
C=CCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12	1873985	JCZMQBVWAHPJDX-BHGWPJFGSA-N	402.414	2.376	30	40	HEEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	5246952	KLODGXDOIPQICJ-AUHJOAGFSA-N	407.286	2.210	30	40	HEEB	
CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1Cl	12850027	SJVRVCODESNYMR-NSHDSACASA-N	421.862	2.304	30	40	HEEB	
O=S(=O)(N=C1NCN(Cc2ccccc2)CN1)c1ccc(Br)cc1	19959327	HYCHXTSNUDEOMN-UHFFFAOYSA-N	409.309	2.104	30	40	HEEB	
Cc1cccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	101310647	MYPFZSQTKVTAKZ-RHDHSSKXSA-N	410.517	2.160	30	40	HEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	32506943	DLNRRRRBXSYGIY-JVNIUBFMSA-N	412.533	2.495	30	40	HEEB	
O=C(ONC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NOC(=O)c1ccccc1)c1ccccc1	102800459	GHODQHWTFMVZTK-CADBVGFASA-N	420.421	2.201	30	40	HEEB	
NC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl	409351650	YANYJBCETYRMFF-UHFFFAOYSA-N	407.213	2.155	30	40	HEEB	
CCOc1ccccc1/C=N/OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	8986187	BITTXGWOGKWWPC-RCCKNPSSSA-N	418.471	2.297	30	40	HEEB	
O=C(C[C@@H]1NC(N/N=C/c2ccccc2O)=NC1=O)Nc1cccc(C(F)(F)F)c1	71281680	DRWBSYFTBAJTFQ-WUJFOHIQSA-N	419.363	2.218	30	40	HEEB	
C#CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408565183	ISGWHXLTHBTSKN-GJULWVSJSA-N	407.426	2.229	30	40	HEEB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc2c(c1)OCO2	408706400	MHODGVKMODSXLN-UHFFFAOYSA-N	401.444	2.276	30	40	HEEB	
N#Cc1sccc1N1CCN(C(=O)c2c(Br)nc3n2CCOC3)CC1	1615610546	LCXZWJYOJYRQSH-UHFFFAOYSA-N	422.308	2.071	30	40	HEEB	
COc1cc(C#N)cc(Cl)c1OCC(=O)N1CCN(C(=O)c2ccco2)CC1	8981877	PVNKVBMPVJVUJC-UHFFFAOYSA-N	403.822	2.177	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccn2)/C1=C(\O)c1ccccc1	102731837	PWULDWCXTVJZBW-YDJIHCHBSA-N	407.470	2.226	30	40	HEEB	
CN(Cc1ccccn1)C(=O)C[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21	585095986	WJPJMWMRTZQMAO-OAQYLSRUSA-N	414.469	2.396	30	40	HEEB	
COCCNC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc12	2253852	AALIUFIJNBFZJZ-DHRITJCHSA-N	418.457	2.434	30	40	HEEB	
COc1ccc(/N=C2\SCC(=O)N2C(=O)CN2C(=O)c3ccccc3C2=O)cc1	5720415	CFCWVFUPTHXBOC-MRCUWXFGSA-N	409.423	2.081	30	40	HEEB	
C[C@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc(C#N)cc1	7574499	BIGXAOGKKGCALL-AWEZNQCLSA-N	412.446	2.073	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)C1CC1	8997053	OBISCSJIDFQQOQ-OVJMFRMASA-N	415.334	2.461	30	40	HEEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccccc2OCC(=O)O)nc1	5295133	HWNHPYHTSXDIQJ-RGVLZGJSSA-N	406.464	2.022	30	40	HEEB	
CCOC(=O)[C@H]1[C@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)/C(=N\O)C[C@]1(C)O	100877866	DGWIJMWFTDFEFR-QGGCPDCSSA-N	406.479	2.180	30	40	HEEB	
N#Cc1nc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)oc1N1CCOCC1	2398215	GSWPQYPQMBYNHC-JYRVWZFOSA-N	402.457	2.377	30	40	HEEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccco3)NC2=O)cc1	12378007	LLGZSDUTIQJCBJ-PZUDMAOCSA-N	414.443	2.407	30	40	HEEB	
CNS(=O)(=O)Cc1ccccc1CNC(=O)c1c(C)oc(-n2cccc2)c1C#N	12896045	LOIAKGLJUZWXHV-UHFFFAOYSA-N	412.471	2.230	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N2)c2ccccc2C1=O	13307084	NLZJMHPHPNUICC-HNNXBMFYSA-N	416.393	2.157	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c(O)c1	20309771	GHSBJLMPUQNGIC-LJQANCHMSA-N	411.458	2.326	30	40	HEEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@]12C(=O)N(C)c1ccccc12	24192890	MBPUJUIDVJWKNI-XMMPIXPASA-N	419.481	2.347	30	40	HEEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Cl)c1OCC(=O)O	33959796	XGVOVZFIRCEVMS-GJKZMEBGSA-N	418.833	2.343	30	40	HEEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2cnc(C)nc2C)C(=O)C(=O)N1CCCN(C)C	102737864	CZZKZCYRNHSTKA-YDJIHCHBSA-N	424.501	2.475	30	40	HEEB	
COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)c1	9411323	WJKPUIRQUWKDDF-QGZVFWFLSA-N	403.456	2.344	30	40	HEEB	
COc1cc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)ccc1OCCC(C)C	20636229	OVZNYBUGPFBXQI-UHFFFAOYSA-N	423.473	2.187	30	40	HEEB	
COc1ccccc1[C@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCN(C)C	20676097	HESIETIKSLESBN-IBGZPJMESA-N	410.474	2.242	30	40	HEEB	
C=CCNC(SCc1cc2c(cc1Cl)OCO2)=C1C(=O)N(C)C(=O)N(C)C1=O	35168738	ZAKCUTACXNQOMV-UHFFFAOYSA-N	423.878	2.340	30	40	HEEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C1=O	408534915	MWUFTBCPTNXLLY-HTTKSJEASA-N	400.391	2.189	30	40	HEEB	
CN(c1cccc(C#N)c1)S(=O)(=O)c1cc2[nH]c(=O)[nH]c2cc1Br	78954464	HQNDKLZFJYZMMQ-UHFFFAOYSA-N	407.249	2.315	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O	224248282	NOWBSJMFGAEKAZ-UHFFFAOYSA-N	415.515	2.311	30	40	HEEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1O[C@@H](C)C(=O)O	409405878	PFFVOXXSMXXEBM-GTZSGAPKSA-N	424.453	2.417	30	40	HEEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCO	9432001	NAVRQXQGKKLBJA-XMMPIXPASA-N	416.433	2.326	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1	23908573	CZRKITOMNIFEOW-UHFFFAOYSA-N	415.500	2.176	30	40	HEEB	
C=CCN1C[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4cnc(C)cn4)o3)CC2)CC1=O	257329273	XJDPLWZIANCZKK-BRWVUGGUSA-N	424.505	2.260	30	40	HEEB	
COC1(OC)[C@H](c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC	721495	MOWLZXOQWIAMHZ-MOPGFXCFSA-N	417.483	2.498	30	40	HEEB	
N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1	2284749	LURXONOAEQVTAK-GOSISDBHSA-N	401.470	2.432	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1	9244085	GBWUMTBPUKLVEG-SFHVURJKSA-N	412.398	2.182	30	40	HEEB	
CN(CC(=O)Nc1ccc(C#N)c(Cl)c1)S(=O)(=O)c1ccc2c(c1)OCCO2	12591328	AMWPGWXYEFDFLG-UHFFFAOYSA-N	421.862	2.242	30	40	HEEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507847	XPSCBTOPZSQHHN-VVHMEEEESA-N	424.544	2.449	30	40	HEEB	
CS(=O)(=O)OC[C@@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1	38334168	RSLKNHRJTOZPGF-WFASDCNBSA-N	407.275	2.435	30	40	HEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1	102484755	QSZYTHVCIJAMGE-WENBPLFZSA-N	405.458	2.021	30	40	HEEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1	6160436	BBHMKCCOCKYZNC-YDJIHCHBSA-N	408.454	2.441	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccn2)/C1=C(\O)c1cccs1	8744250	VYRDSZODRDBCBL-SELCWUDQSA-N	413.499	2.287	30	40	HEEB	
CC1(C)CC(=O)C([N+](=O)[O-])=C(N2CCN(C3=C([N+](=O)[O-])C(=O)CC(C)(C)C3)CC2)C1	100669826	SBDUYQSZZGUNFX-UHFFFAOYSA-N	420.466	2.359	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	101306504	DDRKGOKEXBUSIS-XJUSPUEMSA-N	416.524	2.363	30	40	HEEB	
C=CCNC(=O)Cn1c(=O)c2oc3ccccc3c2n(Cc2ccc(F)cc2)c1=O	49402448	KZDZCBLZVXADQI-UHFFFAOYSA-N	407.401	2.399	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4744093	PLBHSZGDDKCEHR-GUTMJZMYSA-N	416.514	2.374	30	40	HEEB	
N#CCCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2ccccc21	5268696	OIFIQLXZTNENKM-UHFFFAOYSA-N	415.500	2.328	30	40	HEEB	
COc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@H](C)S3)cc2)cc1	9090312	VOOXTCSQJDSETE-MKFNJMOCSA-N	419.484	2.404	30	40	HEEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	16741135	FIKJHBUDIHBMQQ-VVMFYBRISA-N	403.323	2.461	30	40	HEEB	
Cc1ccc(S(=O)(=O)/N=C(\O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	32601804	LKVKKUJBJKPLFV-UHFFFAOYSA-N	417.487	2.144	30	40	HEEB	
CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC3(C#N)CCCC3)CC2)cc1	34872882	WPALRSUVFNDPDB-UHFFFAOYSA-N	418.563	2.069	30	40	HEEB	
C=C(C)C[C@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3	4046832	YVNOQYLCFXZBIS-SLWLNILOSA-N	413.470	2.448	30	40	HEEB	biogenic
C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C[C@@]1(C)O[C@H]1CC[C@@]1(C)O[C@H]1CC[C@@]2(C)O	5430779	UJYQJCDYGJCRDJ-YRZBSQLHSA-N	408.491	2.436	30	40	HEEB	
N#Cc1c(CCCNC(=O)c2nccnc2-c2nc3ccccc3s2)n[nH]c1N	12547915	LBKATWHAPGUCRT-UHFFFAOYSA-N	404.459	2.293	30	40	HEEB	
CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)ccc1Cl	12850022	XEYOGZRTUGHOGY-LLVKDONJSA-N	421.862	2.304	30	40	HEEB	
CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@H]3c2ccc(C#N)cc2)cc1	101483061	IKRWXNOKULEUCE-ACRUOGEOSA-N	402.454	2.493	30	40	HEEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1	240002265	PQQLVSDKYICWRQ-UHFFFAOYSA-N	424.482	2.180	30	40	HEEB	
C[C@@H]1c2nc(CC(=O)NCc3cccnc3)cn2CCN1C(=O)c1cccc(C#N)c1	585097204	GLSQMCYNWHGIOU-MRXNPFEDSA-N	414.469	2.226	30	40	HEEB	
N#Cc1ccc(NCC(=O)N[C@H]2CCC[C@@H]2NC(=O)CNc2ccc(C#N)cc2)cc1	590336091	YZYLHPHBGXGYBI-SFTDATJTSA-N	416.485	2.107	30	40	HEEB	
Cc1cc(-c2nnn(CC(=O)N3CCN([C@H](C#N)c4ccccc4)CC3)n2)ccc1F	78714447	YXYATRBAFHAPPJ-HXUWFJFHSA-N	419.464	2.197	30	40	HEEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCC(=O)O	409406895	RMCSWZOIVLOGML-HZVDNRATSA-N	424.453	2.418	30	40	HEEB	
O=C(CO/N=C1\CCCc2nonc21)Nc1ccc(I)cc1	4770250	OIPGZKSAPQUXTO-GZTJUZNOSA-N	412.187	2.370	30	40	HEEB	
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)[C@@H]2CCCO2)C1	19014192	VICDGQJYUXESGK-DHLKQENFSA-N	417.509	2.438	30	40	HEEB	
C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@H]1CC[C@@]2(C)O	104196868	UJYQJCDYGJCRDJ-ODCIOILUSA-N	408.491	2.436	30	40	HEEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1O[C@H](C)C(=O)O	409405879	PFFVOXXSMXXEBM-ZBERQUOHSA-N	424.453	2.417	30	40	HEEB	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12)O3	585660602	NTACYUQODXBPIK-UDHSPPEVSA-N	416.426	2.097	30	40	HEEB	biogenic,in-vitro
Cc1c(Cl)cccc1N1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	5516366	RBYJRFYESXUGLA-YHCMSDNUSA-N	416.908	2.115	30	40	HEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccco1	104198881	BETJGSIATJUFCP-GHNGSUTGSA-N	400.406	2.173	30	40	HEEB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)c2C#N)C1	9383287	FIEJZXPOJFAGMW-UHFFFAOYSA-N	422.466	2.430	30	40	HEEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCNCC2)cc1	22863705	BYFDBVWULXHMCT-NRFANRHFSA-N	421.497	2.179	30	40	HEEB	
C[C@H](Sc1nnc(-c2cccs2)n1CC(N)=O)C(=O)Nc1ccccc1C#N	29628294	MVQPJFIABCRYQL-NSHDSACASA-N	412.500	2.483	30	40	HEEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)[C@H]1C=C[C@H]2C1	101021043	AIWVOJFJUIRKGJ-SXDVLHOYSA-N	406.192	2.204	30	40	HEEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312909	YKWSHMXRCXLATA-RHDHSSKXSA-N	410.517	2.160	30	40	HEEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccccc2OC)C1=O	408534410	LVXPUWWEPUYRGG-GFCCVEGCSA-N	412.358	2.214	30	40	HEEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	5305614	OGIDRBSEXLGHBH-QPEQGOCJSA-N	409.316	2.241	30	40	HEEB	
COc1ccccc1/C=C1\NC(=S)N(/C=C2/C(=O)Oc3ccccc3C2=O)C1=O	5851700	UXRHZFZZJMBGMU-ZSCLYWQPSA-N	406.419	2.439	30	40	HEEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	6659985	GMOSTIOZGWZRLK-PDXPXHEVSA-N	409.316	2.241	30	40	HEEB	
COc1ccc(CCNC(=O)C[C@@H]2S/C(=N\c3ccccn3)NC2=O)cc1OC	12798263	BWQHQOUUBVZIQG-INIZCTEOSA-N	414.487	2.067	30	40	HEEB	
COCCCn1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101075285	FYIDBKQFSRLXQF-NCELDCMTSA-N	417.425	2.200	30	40	HEEB	
CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	4867679	GHFYDRPAKBGUBP-KRWDZBQOSA-N	408.502	2.351	30	40	HEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2cccnc2)cc1	13127546	ITAUPAKDRDKYLC-LJQANCHMSA-N	412.442	2.068	30	40	HEEB	
Fc1cnc(N/N=C/c2cc3c(cc2Br)OCO3)nc1N1CCOCC1	21085840	HMMGKNIBUFHGJP-IFRROFPPSA-N	424.230	2.390	30	40	HEEB	
N#Cc1cccc(C(=O)N2CCN(c3ncnc4cc5c(cc34)OCCO5)CC2)c1	28556199	IJRZOTMTOFMQFH-UHFFFAOYSA-N	401.426	2.235	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(N(CC)CC)cc1	6325594	GFWBBKGSXNQADS-QGZVFWFLSA-N	410.474	2.470	30	40	HEEB	
NC(=O)c1cncc(C#CC2(NC(=O)c3ccc4c(c3)OCCO4)CCCCC2)c1	12224450	DUWAHKRDBQJKOE-UHFFFAOYSA-N	405.454	2.436	30	40	HEEB	
C=C(C)CSc1nnc2c3c(=O)n(C)c(=O)n(C)c3nc(-c3ccc(OC)cc3)n12	12388841	JTVKEYVURGWPIQ-UHFFFAOYSA-N	424.486	2.019	30	40	HEEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccncc1	20219353	GUIZRWUUWNXIFB-FQEVSTJZSA-N	423.469	2.383	30	40	HEEB	
CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c1C	39570119	HMGOGVQOUYGIAD-JOCHJYFZSA-N	422.441	2.330	30	40	HEEB	
O=C(O)[C@H](CS)n1ccc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O	40392458	YOCJOGGTPRKUDX-ZDUSSCGKSA-N	401.835	2.315	30	40	HEEB	
CO/N=C/c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1	4049817	FGJGZBOMUVWGND-XMHGGMMESA-N	404.448	2.086	30	40	HEEB	
C=C1C(=O)O[C@H]2C[C@H]1[C@H](OC(C)=O)C[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@H]1CC[C@@]2(C)O	5430780	UJYQJCDYGJCRDJ-WNJFAWKBSA-N	408.491	2.436	30	40	HEEB	
Cc1nn(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)c(=O)c(C#N)c1C	13004875	LDHVYGCLQLNNRL-HNNXBMFYSA-N	419.363	2.038	30	40	HEEB	
N#Cc1ccc(CN2CCN(C(=O)CCn3nc(-c4cccs4)oc3=O)CC2)cc1	23804741	JIXQPSUVXLBBGY-UHFFFAOYSA-N	423.498	2.171	30	40	HEEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nccc(C(F)(F)F)n3)CC2)o1	31530141	LNWYPJLPFYDCPS-UHFFFAOYSA-N	412.397	2.104	30	40	HEEB	
C=CCN1C(=O)C(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)cc2)S1(=O)=O	96191001	DCMGUKOWLYVXSQ-UHFFFAOYSA-N	421.471	2.456	30	40	HEEB	
COc1ccccc1[C@H]1/C(=C(\O)c2cnc(C)nc2C)C(=O)C(=O)N1CCCN(C)C	102737862	CZZKZCYRNHSTKA-NHFXJNLRSA-N	424.501	2.475	30	40	HEEB	
C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1	7633830	ROTZKZHOIYFCTB-UKRRQHHQSA-N	412.581	2.296	30	40	HEEB	
C[C@@H](C(=O)OCC(=O)Nc1c(C#N)oc2ccccc12)N1C(=O)c2ccccc2C1=O	9284011	REVMHGAVEQRCIO-LBPRGKRZSA-N	417.377	2.471	30	40	HEEB	
Cc1cc(N2CCN(C(=O)N3CCOCC3)CC2)n2c(nc3ccccc32)c1C#N	25251968	JSKLWHGWMARFKU-UHFFFAOYSA-N	404.474	2.242	30	40	HEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc2c(c1)OCCO2	35362668	UTHQQQQFIKCEAS-UHFFFAOYSA-N	401.444	2.181	30	40	HEEB	
C=C1C(=O)O[C@@H]2/C=C(\C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12)O3	100062517	NTACYUQODXBPIK-XDYZNCSYSA-N	416.426	2.097	30	40	HEEB	biogenic,in-vitro
COCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(S(C)(=O)=O)ccc21	100872778	SNUXQWNDJXYQOU-VZCXRCSSSA-N	415.496	2.365	30	40	HEEB	
COCCNC(=S)N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1	5119948	BQDQSXBAWDRQBN-DEDYPNTBSA-N	405.549	2.091	30	40	HEEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	6659785	QZVYFFIFPJDNMQ-QPEQGOCJSA-N	409.316	2.241	30	40	HEEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	16741133	FIKJHBUDIHBMQQ-XTJHUYNNSA-N	403.323	2.461	30	40	HEEB	
CCOC(=O)COc1c(Cl)cc(/C=N/N2C(=O)CSC2=S)cc1OC	409340368	VVWYVKSZSRHSEN-UBKPWBPPSA-N	402.881	2.485	30	40	HEEB	
N#Cc1c(NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)sc2c1CCCC2	7987271	LQVBRULWTRVDSU-UHFFFAOYSA-N	408.443	2.270	30	40	HEEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CC2)n(C[C@H]2CCCO2)c1C	8394054	MPEQLJBAPMVPBI-CQSZACIVSA-N	401.496	2.208	30	40	HEEB	
C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(-n2ccnc2)cc1	9090822	PWDDCGBKCBGLGI-UDWIEESQSA-N	400.420	2.264	30	40	HEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1	13734673	UXQZEIGKTBIRQB-LJQANCHMSA-N	420.473	2.297	30	40	HEEB	
C[C@](C#N)(NC(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)(F)F)cc2)C1=O)C1CC1	58246297	HWWBQKZAXBMUKM-QZTJIDSGSA-N	424.379	2.161	30	40	HEEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cnccn1	2220065	FNWDWOIXSPLRAX-UHFFFAOYSA-N	410.459	2.423	30	40	HEEB	
Cc1ccc(S(=O)(=O)OCC[C@@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1	2581363	QFTXCKUWSDSERO-MRXNPFEDSA-N	414.501	2.165	30	40	HEEB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccccc3S(C)(=O)=O)c2C#N)C1	4517767	KPCWCGKAENFPMN-UHFFFAOYSA-N	403.485	2.180	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccn1)c1ccc(Cl)cc1	6447022	QQJUVXUHEMRUQS-QGZVFWFLSA-N	402.834	2.322	30	40	HEEB	
N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1	6461518	XXIMDJKLDSNJFN-UHFFFAOYSA-N	413.455	2.138	30	40	HEEB	
CN1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccccc2)CC1	104282990	QVHJNGKTGZQNRJ-PYCFMQQDSA-N	411.483	2.187	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1cccc([N+](=O)[O-])c1	251187071	RYXJYPORALYOKQ-WIRSXHRWSA-N	417.414	2.093	30	40	HEEB	
Cc1cc(C)n(-c2ccc(N3CCN(c4nc5c(cc4C#N)CCC5)CC3)nn2)n1	1889184616	KJTNUDMRSJQQAK-UHFFFAOYSA-N	400.490	2.361	30	40	HEEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101309906	GJJDVBUUFFCHOY-QNDGZKIDSA-N	410.517	2.160	30	40	HEEB	
N#Cc1ccc([C@@H](Nc2cnc(N3CCOCC3)c(Br)c2)C(N)=O)cc1	507522848	HRVXUSRXRFSIQK-MRXNPFEDSA-N	416.279	2.191	30	40	HEEB	
Cc1cc(C)cc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	5489062	SHGIOVXAWUJYBX-FXDIGPMBSA-N	410.517	2.160	30	40	HEEB	
N#Cc1ccccc1NC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	34872277	DYHNNNLKZPPWEV-XNTDXEJSSA-N	410.499	2.115	30	40	HEEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1cnccn1	3355778	DKWRHAPKBIYMTE-UHFFFAOYSA-N	408.443	2.227	30	40	HEEB	
CC(=O)c1ccc(NC(=O)CSc2sc3c(=O)[nH]c(O)nc3c2C#N)cc1	4987749	YQRNMCICIBCGHR-UHFFFAOYSA-N	400.441	2.495	30	40	HEEB	
Cc1nc(N2CCN(C(=O)CN3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	6755107	VTYDAWPZFSJUOI-UHFFFAOYSA-N	411.550	2.248	30	40	HEEB	
CC(C)(C)c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C#N)c4)CO[C@H]23)n1	8297251	KJRSZQTUOBCGOE-RNIPGJKVSA-N	422.489	2.414	30	40	HEEB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1N/N=C(\C#N)c1nc2ccccc2[nH]1	8685617	FOAIBQUMKOKOQF-NCELDCMTSA-N	424.486	2.232	30	40	HEEB	
N#Cc1ccccc1CS(=O)(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1	12848468	UGFCHEDEHZYUSV-INIZCTEOSA-N	410.542	2.139	30	40	HEEB	
N#Cc1ccc(COC(=O)c2sccc2S(=O)(=O)N2CCC(O)CC2)cc1	58003495	PRAMECKZCRQQKO-UHFFFAOYSA-N	406.485	2.122	30	40	HEEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccccc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102544747	MNKXQHZEBOCBLJ-GHNGSUTGSA-N	412.398	2.025	30	40	HEEB	
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224751965	PFHCCHAFQQIHIP-UHFFFAOYSA-N	403.416	2.419	30	40	HEEB	
O=C(NCc1ccc(F)cc1)c1cccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1	9860295	HRNYOAXVRLRFKT-IAGOWNOFSA-N	419.503	2.245	30	40	HEEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(c4ncccn4)CC3)C(=O)O[C@@H]1C2	61999356	BUWIFPKVTZBSPO-PLFDUVPRSA-N	412.534	2.126	30	40	HEEB	biogenic
C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(=O)oc2c1C	79479802	XTMUFSDXCASQHS-OAHLLOKOSA-N	419.499	2.211	30	40	HEEB	
C=CCN1C(=O)C[C@@H](c2ccccc2)C12CCN(C(=O)Cn1ccccc1=O)CC2	585113182	DFVFXPFEJFSDRU-FQEVSTJZSA-N	405.498	2.412	30	40	HEEB	
CC(C)C[C@@H](NC(=O)C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)C(=O)O	4537273	KMFVNAXCEGHFLP-SNXHFCBISA-N	416.503	2.279	30	40	HEEB	
COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	13134216	JSMMOGLQLXDVBR-UHFFFAOYSA-N	412.358	2.251	30	40	HEEB	
O=C(OCC#CCSc1nnc(-c2ccncc2)o1)C1=C[C@@H]2C=CC=C[C@H]2OC1=O	13479941	YUOBGOCQLVNGOI-DOTOQJQBSA-N	421.434	2.364	30	40	HEEB	
COc1cc(OC)c(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)c(OC)c1	13552718	KULZKQOEKVINQI-LSHDLFTRSA-N	424.413	2.088	30	40	HEEB	
CC1(C)O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1	306122543	WBGKWQHBNHJJPZ-QBHTXNDKSA-N	416.514	2.327	30	40	HEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(C(=O)OCC)cc4)c(C)cn23)n(C)c1=O	4386371	XGMWNCYJXKJLIP-UHFFFAOYSA-N	421.457	2.200	30	40	HEEB	
CCNC(=S)N/N=C/c1cc(OCC)c(OCC(=O)O)cc1Br	6594452	SZZHZURZCJAUQN-REZTVBANSA-N	404.286	2.129	30	40	HEEB	
COc1cc(/C=N/NC(=S)NC[C@H]2CCCO2)ccc1OC(=O)c1ccco1	7785406	GAIXPAFXMXQTSD-VPNURPJOSA-N	403.460	2.484	30	40	HEEB	
COc1cc(NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)cc(OC)c1OC	32665119	TWWXLEWUJFMOSD-UHFFFAOYSA-N	424.501	2.340	30	40	HEEB	
C[C@]1(c2ccc(OC(F)(F)F)cc2)NC(=O)N(CC(=O)N[C@@](C)(C#N)C2CC2)C1=O	58246295	HWWBQKZAXBMUKM-ZWKOTPCHSA-N	424.379	2.161	30	40	HEEB	
C=C(Cl)CNC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)NCC(=C)Cl	95993695	HBPLJJZSGWRYLN-STQMWFEESA-N	406.310	2.207	30	40	HEEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)C[C@H]3CCS(=O)(=O)C3)CCCCC2)cn1	12219577	FQXQOZFRQDQWHC-GOSISDBHSA-N	417.531	2.035	30	40	HEEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1	409230149	BZDWJHRIHRGMQY-QGOAFFKASA-N	405.410	2.239	30	40	HEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC	32504124	COWAAJJBARGXCD-ZWEUNIGQSA-N	412.533	2.495	30	40	HEEB	
N#CCCNC(=O)CN1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1	40120743	CETIRVUPBDXGNH-UHFFFAOYSA-N	413.503	2.471	30	40	HEEB	
O=C(C[C@@H]1NC(N/N=C/c2ccccc2)=NC1=O)Nc1ccccc1OC(F)F	71288969	XHXRBRMKYMFMCO-HYLGSWLWSA-N	401.373	2.095	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1	102738217	SPONDNTYMHPFLX-GHNGSUTGSA-N	409.446	2.338	30	40	HEEB	
C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]1(C)C(=O)C=C[C@@H]1[C@H]2C	104221605	PXHXEAQQWSRAOZ-CDQXPHNHSA-N	402.443	2.305	30	40	HEEB	
CCOc1cc(/C=N\NC(=N)C(=N)N/N=C/c2ccc(O)c(OCC)c2)ccc1O	104369290	RUPDERXURICXBJ-QEUMEHMPSA-N	412.450	2.397	30	40	HEEB	
N#Cc1cc(S(=O)(=O)N2CCO[C@@]3(CCCC[C@H]3N3CCCC3)C2)ccc1F	306135554	OURIXVKILVSDIA-UXHICEINSA-N	407.511	2.495	30	40	HEEB	
C=CCN1C(=O)/C(=C\c2[nH]c3ccccc3c2CCNC(=O)CC)C(=O)NC1=S	2425248	AOTKFTRUIBFOTC-QINSGFPZSA-N	410.499	2.049	30	40	HEEB	
N#CCCCOC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	21712424	XAGAKDZUMZTYIE-UHFFFAOYSA-N	407.275	2.475	30	40	HEEB	
COc1cccc([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)c1	102751468	QBEPZWBEKDMQDD-NHFXJNLRSA-N	424.501	2.475	30	40	HEEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(Br)cc2)[C@@H]1S(C)(=O)=O	218197922	BKSAOELRMKFDTE-DVOMOZLQSA-N	418.309	2.422	30	40	HEEB	
C/N=C1/S/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C(=O)N1C	408929851	OWSQCXKKENESFJ-HYWUOCGWSA-N	419.200	2.437	30	40	HEEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101318034	LSBSXXISBAPAEN-GYXYWSMKSA-N	410.517	2.453	30	40	HEEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ncnc4c3CCCC4)CC2)CC1	1889098161	KQKKSCNYSDAPMK-UHFFFAOYSA-N	411.594	2.370	30	40	HEEB	
C#CCn1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21	2263627	ACYQNKVGKBZIAB-LDADJPATSA-N	409.467	2.170	30	40	HEEB	
COc1ccc(C(=O)[C@@H]2[C@@]3(C#N)C(N)=NC(ON=C(C)C)(ON=C(C)C)[C@@]23C#N)cc1	15109739	VIVHBVHMYYNJPX-HOJAQTOUSA-N	422.445	2.377	30	40	HEEB	
C=CCN1C(=O)/C(=C/c2c(N[C@H](CC)CO)nc3ccccn3c2=O)SC1=S	16736168	YHXRFQWYKALNGH-XTCQQWIJSA-N	416.528	2.265	30	40	HEEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCOCC4)nc(=O)c32)cc1	19820036	SUOVVPKFEJLYMU-QGZVFWFLSA-N	408.458	2.180	30	40	HEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC	36638578	JBTKMJXRSUCFTE-RWAGNWRCSA-N	412.533	2.351	30	40	HEEB	
CCN(C/C(O)=N/c1cc(Cl)ccc1OC)C/C(O)=N/[C@@H]1CCS(=O)(=O)C1	82055746	OIYWTJJKOONBGR-CYBMUJFWSA-N	417.915	2.402	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	101306507	DDRKGOKEXBUSIS-CQOSDQHZSA-N	416.524	2.363	30	40	HEEB	
CCOC(=O)CN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc21	1163144	HFEYANZCSPBNRM-ISGGHPHESA-N	423.421	2.185	30	40	HEEB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)c1	3315728	QZDHCSQCQDZPDU-UHFFFAOYSA-N	415.471	2.384	30	40	HEEB	
C=CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	4539291	WAIHOZMZPDTDMS-UHFFFAOYSA-N	406.435	2.094	30	40	HEEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)c1	6812711	BPNPJSXPHOUMMH-GHNGSUTGSA-N	400.431	2.280	30	40	HEEB	
C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O	8887950	CKOWUGYTWQNBKA-SFHVURJKSA-N	406.280	2.417	30	40	HEEB	
C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	9861516	HOVHQSDGYHDHOO-XJKSGUPXSA-N	400.435	2.100	30	40	HEEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cccc([N+](=O)[O-])c1	11692252	YXUHJRBUYFGZEI-IBUCALKDSA-N	403.398	2.206	30	40	HEEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)CN3C[C@@H](C)O[C@H](C)C3)CCCCC2)cn1	19497445	ZSUBPXGRPABUQU-QZTJIDSGSA-N	412.534	2.320	30	40	HEEB	
COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2SC)cc1	62716355	DYXRMTCZGGNHNA-VBKZILBWSA-N	405.472	2.360	30	40	HEEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101309335	SHGIOVXAWUJYBX-JSKCELRFSA-N	410.517	2.160	30	40	HEEB	
CCN1CCN(CC#CCOC2CCN(c3ncnc4ccc(F)cc34)CC2)CC1	1889130300	YABCUSMJWNKVJK-UHFFFAOYSA-N	411.525	2.395	30	40	HEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1	6590154	VYFXIYDXJXCDFV-UHFFFAOYSA-N	400.456	2.010	30	40	HEEB	
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	9242780	WEBFNEUHFTYPDQ-HTZASDLASA-N	424.544	2.495	30	40	HEEB	
O=S(=O)(/N=C1/CCCN1)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1	12508003	CONQUSLVUDFYQJ-UHFFFAOYSA-N	415.443	2.236	30	40	HEEB	
CCOCCCn1c(=C(C#N)C#N)s/c(=C/c2ccc(C(F)(F)F)cc2)c1=O	23865541	YFLPIXGISKAYAM-MHWRWJLKSA-N	407.417	2.382	30	40	HEEB	
N#CCCN(CCN1CCOCC1)C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1	58202211	MEUJWDMSODFXMS-IBGZPJMESA-N	413.522	2.005	30	40	HEEB	
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC(c3nncn3C(C)C)CC2)c1	95461600	YTNSWCHAOCXNTC-UHFFFAOYSA-N	417.535	2.343	30	40	HEEB	
CC(C)c1ccccc1N1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101316578	CDYYHYULJKUICJ-YPWSZFOLSA-N	410.517	2.276	30	40	HEEB	
C#CCOc1c(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Br)cc1OC	9234840	BNZSXSBVKOHPTN-SNAWJCMRSA-N	422.191	2.337	30	40	HEEB	
COc1cc(/C=C/c2nc(C#N)c(NCCN3CCOCC3)o2)cc(OC)c1OC	24219324	GADIPAUFUZDQNT-SNAWJCMRSA-N	414.462	2.487	30	40	HEEB	
Cc1cc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)nc(N2CCOCC2)n1	1888890075	MOEOORSFOZCVLH-UHFFFAOYSA-N	419.533	2.094	30	40	HEEB	
O=S(=O)(c1ccc(NC(=S)NN=C(C2CC2)C2CC2)cc1)N1CCOCC1	5692324	XCYZLKKVHYGMJR-UHFFFAOYSA-N	408.549	2.170	30	40	HEEB	
O=C(C[C@@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl	7156250	NHRBZFLRUFKWKJ-GWCFXTLKSA-N	412.855	2.343	30	40	HEEB	
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCCN3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@]132	31495131	SKYPPFSYUDCEQR-IGDIMQITSA-N	415.486	2.440	30	40	HEEB	biogenic,in-vitro
COC(=O)N(C)C[C@@]12C=C[C@](C)(C/C(=N/NS(=O)(=O)c3ccc(C)cc3)C1)O2	100351536	PQWGMTBBBOPWLY-QYLFUYDXSA-N	407.492	2.205	30	40	HEEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)nc1	6407965	DVNARMNFTPRHPC-PXLXIMEGSA-N	417.535	2.395	30	40	HEEB	
COc1cc(/C=N/N=C(/S)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1O	8687913	CZQNHMZPTYJMNZ-WOJGMQOQSA-N	408.505	2.383	30	40	HEEB	
C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	9861515	HOVHQSDGYHDHOO-CZUORRHYSA-N	400.435	2.100	30	40	HEEB	
COc1ccc([C@H](NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c2nccn2C)cc1	12541121	SNBDKIVMXWFNKY-NRFANRHFSA-N	419.485	2.444	30	40	HEEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)CN3C[C@H](C)O[C@H](C)C3)CCCCC2)cn1	19497446	ZSUBPXGRPABUQU-HDICACEKSA-N	412.534	2.320	30	40	HEEB	
N#Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1Cl	48355303	OGSCVJQHCZWAIM-INIZCTEOSA-N	418.906	2.401	30	40	HEEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1	107061794	RUQRKNRHFXQGNH-UDWIEESQSA-N	419.484	2.215	30	40	HEEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	169298213	WBGKWQHBNHJJPZ-BEWVFZMUSA-N	416.514	2.327	30	40	HEEB	
C=CCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nnc1-c1ccncc1	6110322	NJOIFUJNAHGDKK-UHFFFAOYSA-N	401.492	2.030	30	40	HEEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccc(-c3ccccc3C#N)cc2)c1=O	22416581	MSBCNGWJHYKUOV-UHFFFAOYSA-N	400.438	2.131	30	40	HEEB	
COc1ccc(OC)c([C@H](C)NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)c1	49602783	XPZWUMOXNLQGGK-AWEZNQCLSA-N	402.472	2.368	30	40	HEEB	
C#CCOc1c(OCC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409343136	CXRRMDOGSLSPES-UHFFFAOYSA-N	408.370	2.303	30	40	HEEB	
C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1ccc(C#N)cc1	12876265	QAZOGLKOGVEZRS-SNVBAGLBSA-N	407.835	2.043	30	40	HEEB	
N#C[C@H](C(=O)/C(=N/Nc1nc(S)nn1N)[C@H](C#N)c1ccccc1)c1ccccc1	17197194	GQWCRHUVCJUWCU-IWIIAIJQSA-N	416.470	2.232	30	40	HEEB	
CC(=O)c1ccc(S(=O)(=O)NCCCc2nn3c(C)cc(C)nc3c2C#N)cc1	32913443	IYCUEHHRZGJAEB-UHFFFAOYSA-N	411.487	2.332	30	40	HEEB	
C#CCN1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)CC1	57986765	VETIUCZRXCLYIW-UHFFFAOYSA-N	419.547	2.154	30	40	HEEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cccc([N+](=O)[O-])c1	1848040	YXUHJRBUYFGZEI-SKFLCBSZSA-N	403.398	2.206	30	40	HEEB	biogenic
COC(=O)c1cc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc([N+](=O)[O-])c1	9634389	QOEVQDSQKMIWKQ-ZDUSSCGKSA-N	403.372	2.180	30	40	HEEB	
NS(=O)(=O)c1ccc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)c([N+](=O)[O-])c1	9580769	DYLMYEWUKOYWTF-LRNAUUFOSA-N	410.280	2.384	30	40	HEEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@@H](CC(=O)Nc2cccc(SC)c2)N1	71279798	TWBDEMVVPYNSEP-SVZNOHIVSA-N	411.487	2.224	30	40	HEEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245229454	YFEZECGXTFWDPY-BUNZZZLGSA-N	420.556	2.351	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	409115611	KEGAEDNJTOESIB-UHFFFAOYSA-N	401.488	2.316	30	40	HEEB	
C=CCn1c(SCC(=O)NC(=O)NC)nc2sc3c(c2c1=O)CC[C@H](C)C3	3516637	FSYAYHWCGLQFAP-JTQLQIEISA-N	406.533	2.317	30	40	HEEB	
C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(S(C)(=O)=O)ccc21	100875468	BTKGWHGHOSQMSO-MSUUIHNZSA-N	421.481	2.450	30	40	HEEB	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C(O)=C/C(=O)c2ccc(C)cc2)cc1	101355072	ZVNBFMUKGTYHFF-WQRHYEAKSA-N	402.428	2.083	30	40	HEEB	
Brc1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccncc2)cc1	408721198	MDFUROPHXACOLB-OCKHKDLRSA-N	411.223	2.204	30	40	HEEB	
N#CCOc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409405622	IDQXOQJNELXBKA-KUDNYVPYSA-N	400.232	2.492	30	40	HEEB	
Cc1nc(N2CCOCC2)cc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)n1	1888869437	NLHICGSQZYYQFS-UHFFFAOYSA-N	419.533	2.094	30	40	HEEB	
COc1cc2c(cc1OC)/C(=C/C(=O)[C@H](C)N1C(=O)c3ccccc3C1=O)NCC2	5450945	QVWNTQJQWHVXIK-CYUIRQCWSA-N	406.438	2.444	30	40	HEEB	biogenic
Clc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1	4588818	IRNNKSHJPOOKCO-KGENOOAVSA-N	402.886	2.249	30	40	HEEB	
N#Cc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1	8114878	SFFQFMOCMGMIRE-UHFFFAOYSA-N	401.444	2.027	30	40	HEEB	
C[C@@H](/N=C(\O)c1ccccc1F)c1nnc(SCC(=O)/N=C2\NCCS2)n1C	9263943	JVSYENMHEHZTEO-SNVBAGLBSA-N	422.511	2.331	30	40	HEEB	
C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	9861513	HOVHQSDGYHDHOO-BBRMVZONSA-N	400.435	2.100	30	40	HEEB	
C#CCOc1ccc(Br)cc1CN1CCN(CC(=O)N2CCCC2)CC1	22024954	MTYTVMUYFBMRRB-UHFFFAOYSA-N	420.351	2.201	30	40	HEEB	
COc1ccc(CCN2C[C@@H](C(=O)N[C@H](C#N)Cc3ccccc3)CC2=O)cc1OC	95393751	PZRXPDYGOVXPKD-PMACEKPBSA-N	421.497	2.346	30	40	HEEB	
CCOC(=O)[C@@H]1/C(=N/Nc2ccccc2[N+](=O)[O-])NC(=O)/C1=N\Nc1ccccc1	100998772	MXFIPMIKETVRCU-PUAIJGIWSA-N	410.390	2.097	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	101299099	XKTCJJSMGWKKRS-TXXBVZAJSA-N	416.908	2.196	30	40	HEEB	
CNC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	1670692437	ILAMNOPGCDTPFR-QGZVFWFLSA-N	406.421	2.362	30	40	HEEB	
Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(C#N)c3)CC2)cc1	58163368	LHZBNENPDSVPLA-KRWDZBQOSA-N	412.515	2.200	30	40	HEEB	
Cc1nc(-c2cccc(F)c2)n(CC(=O)Nc2cccc(C#N)c2)c(=O)c1CCO	67316862	OPVFWVVSFXRBTA-UHFFFAOYSA-N	406.417	2.403	30	40	HEEB	
O=C(C[C@@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O)Nc1c(F)cccc1F	71284320	GYQORTVDEZTAQO-DKNGMTOASA-N	405.792	2.425	30	40	HEEB	
C/C(Cl)=C\Cn1c(N/N=C/c2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C	4816303	RMAJNBSBPWMPAY-XKPLIGQOSA-N	415.885	2.078	30	40	HEEB	
COc1ccccc1N1C[C@H](C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O	5191461	ZSDIKMOCOFRZGU-GDBMZVCRSA-N	407.426	2.490	30	40	HEEB	
C[C@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccccc1C#N	7574492	XPIIKSSPBRPQDM-AWEZNQCLSA-N	412.446	2.073	30	40	HEEB	
C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc(Cl)c2)c(=O)n1C	8704302	SNFVDWSLIUVMOW-UHFFFAOYSA-N	412.881	2.370	30	40	HEEB	
C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C	8725106	DSQSMRZDDQDFTI-DHZHZOJOSA-N	404.474	2.382	30	40	HEEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)ccc1O	9244218	ZMPKMTSERVODFN-QGZVFWFLSA-N	419.455	2.050	30	40	HEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@]12C(=O)N(C)c1ccccc12	9556996	YKADEZCOYBRIGO-HSZRJFAPSA-N	422.437	2.051	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCN2CCNCC2)[C@H]1c1ccc(F)cc1)c1ccccc1	19359889	ACTWJACOHNEVMI-FQEVSTJZSA-N	409.461	2.309	30	40	HEEB	
C=CCc1ccc(OCC(=O)Nc2cccc([C@]3(C)NC(=O)NC3=O)c2)c(OC)c1	40110824	IIUFQEFLVCFVIU-QFIPXVFZSA-N	409.442	2.496	30	40	HEEB	
COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3C)c1	44973944	KVTFRBAGMBWZTA-INIZCTEOSA-N	411.458	2.291	30	40	HEEB	
Cc1cccc(/N=C(\O)CN2CCN(C(=O)c3cccc(-n4cnnn4)c3)CC2)c1C	58161777	AAZUESWYZGXLBD-UHFFFAOYSA-N	419.489	2.325	30	40	HEEB	
COc1cccc(/C=C2\Oc3c(CN4CCN(CCO)CC4)c(O)cc(C)c3C2=O)c1	20589935	BGDXILJSYATIMW-STZFKDTASA-N	424.497	2.435	30	40	HEEB	
Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cccc(C#N)c3)CC2)cc1	58163370	LHZBNENPDSVPLA-QGZVFWFLSA-N	412.515	2.200	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101300891	VNYJXKZCQPWSMU-UZXCTNKVSA-N	416.908	2.196	30	40	HEEB	
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCC[C@@H]2C(=O)N(C)C)cc1	12734818	NYQXYFMRYFIMCR-HXUWFJFHSA-N	423.517	2.466	30	40	HEEB	
C[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1sccc1C#N	14199642	PPGRFTKDXUIXGB-MRVPVSSYSA-N	413.864	2.105	30	40	HEEB	
N#CCCN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3cc(Cl)ccc23)CC1	36366117	XYJATLUYYJSUGS-SFHVURJKSA-N	404.854	2.036	30	40	HEEB	
CC(C)NC(=O)Cn1c(=O)c2oc3ccccc3c2n(Cc2ccc(C#N)cc2)c1=O	49402433	AYKQCNJJYDMGSA-UHFFFAOYSA-N	416.437	2.354	30	40	HEEB	
CCOC(=O)[C@@]1(C)C(C(=O)C(=O)O)=C(Nc2ccccc2)C(=O)N1c1ccccc1	100269924	YXILXMSHIRYVQV-JOCHJYFZSA-N	408.410	2.375	30	40	HEEB	
CC(C)c1ccccc1N1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316582	CDYYHYULJKUICJ-MNGLYYNBSA-N	410.517	2.276	30	40	HEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(O)c(OC)c1	102928693	MGJGTGROALJGEM-LFVOPCPISA-N	413.426	2.478	30	40	HEEB	
CC(=O)Oc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1	3646486	LOMSXJJMAVNVBW-INIZCTEOSA-N	415.405	2.164	30	40	HEEB	
Cc1ccc(N2CCCC2=O)cc1S(=O)(=O)/N=C(\O)[C@@H]1Cc2ccccc2CN1	19214710	WPLGVGANWLBITF-SFHVURJKSA-N	413.499	2.482	30	40	HEEB	
O=C(Cc1cn2ccsc2n1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36385385	RTOHBXWOJOVGOW-UHFFFAOYSA-N	403.489	2.048	30	40	HEEB	
CC(C)Cc1nnc(/N=C(\O)CNC(=O)N2CCN(c3ccccn3)CC2)s1	49547984	FRLIPIAVJVQYSI-UHFFFAOYSA-N	403.512	2.251	30	40	HEEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC#N)C2=O)o1	107892773	ULRVQNUGNJNRCI-UVTDQMKNSA-N	411.370	2.070	30	40	HEEB	
C=CCOc1c(Br)cc(Br)cc1/C=N/NC(=N)N[N+](=O)[O-]	408731304	JOPKHQDNKYQLHL-GIDUJCDVSA-N	421.049	2.416	30	40	HEEB	
COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)N1CCOCC1	8125852	RDRJYHJLVIKJIS-UHFFFAOYSA-N	415.471	2.034	30	40	HEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c(C)n1	13692366	SEOKPLRBMWIESM-FQEVSTJZSA-N	422.485	2.004	30	40	HEEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccnc1	20219345	KYOBASTWZWPBHE-FQEVSTJZSA-N	423.469	2.383	30	40	HEEB	
C=C(C)CN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C[C@H]1CCCO1	23424631	RGUYYQHPCXTZBA-CYBMUJFWSA-N	421.505	2.136	30	40	HEEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)OC)c(Br)c1	33695177	UEUHBCCZFSFHTQ-UBKPWBPPSA-N	408.705	2.472	30	40	HEEB	
C=CCn1c(SCC(=O)NC(=O)NC)nc2sc3c(c2c1=O)CC[C@@H](C)C3	3516638	FSYAYHWCGLQFAP-SNVBAGLBSA-N	406.533	2.317	30	40	HEEB	
COc1ccc(OCC(=O)/N=C(/NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1	7343681	GIASJOKTFMWYBO-UHFFFAOYSA-N	423.477	2.031	30	40	HEEB	
COc1ccccc1CNC(=O)COC(=O)CO/N=C(\C)c1ccc2c(c1)OCO2	7631782	YKMHYJPVVMSFBN-OEAKJJBVSA-N	414.414	2.024	30	40	HEEB	
COc1ccc([C@@H]2CC(=O)Nc3sc(=N)c4c(N)c(C#N)c(N)nc4c32)cc1OC	13122002	DGBHQVQZJNSRNC-VIFPVBQESA-N	422.470	2.303	30	40	HEEB	
N#Cc1ccc(CN2CCN(CC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)CC2)cc1	22781725	ORAIQNKMBGEDTQ-UHFFFAOYSA-N	405.502	2.123	30	40	HEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(C)c2ccccc23)o1	102887484	NLIBFRQGGOJYKB-HYFYUXENSA-N	423.469	2.092	30	40	HEEB	
C=CCOc1cccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1	218433247	VBJOQUUNVMXKOB-UHFFFAOYSA-N	418.471	2.427	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)[C@@H]1CCCO1	5305463	JZKSOGPAQKMPAQ-PIHVTJDLSA-N	400.909	2.120	30	40	HEEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H]3C=CS(=O)(=O)C3)c(=O)oc2c1	9305657	BIUDCEJBYIXYTB-AWEZNQCLSA-N	403.456	2.026	30	40	HEEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	9487200	HCZLFVSLOQCRIH-LSDAEQDQSA-N	403.407	2.220	30	40	HEEB	
CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(C(=O)OC)Nc3nnnn32)ccc1O	12467910	BHFYNAGNZYEPOW-SFHVURJKSA-N	421.413	2.102	30	40	HEEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)[C@H](C)CN3CCOCC3)CCCCC2)cn1	19456302	QEQKQAQZPWKIGS-GOSISDBHSA-N	412.534	2.179	30	40	HEEB	
Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N	43075785	MZRVIHRERYCHBL-HNNXBMFYSA-N	401.898	2.352	30	40	HEEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=S	409224632	ILISXKAILKVISV-VBKFSLOCSA-N	404.513	2.311	30	40	HEEB	
C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)C=O	504792965	FSUKXLYAUACFTB-FPZVHOFDSA-N	408.441	2.050	30	40	HEEB	
N#Cc1ccc(CNC(=O)Cn2nc(-c3ccc4c(c3)OCCCO4)ccc2=O)cc1	506797478	RLIKDXIZHFEPIT-UHFFFAOYSA-N	416.437	2.260	30	40	HEEB	
O=C(Cc1ccc([N+](=O)[O-])cc1)OCC#CCOC(=O)Cc1ccc([N+](=O)[O-])cc1	1638656	DAQWKMNEKILVHK-UHFFFAOYSA-N	412.354	2.378	30	40	HEEB	
C=CCn1c(SCC(=O)NCCCN2CCCC2=O)nnc1-c1ccc(F)cc1	32945147	KUYUSJFLVLJLNV-UHFFFAOYSA-N	417.510	2.491	30	40	HEEB	
C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	58161394	RGIBUPXFRNTTLJ-OAHLLOKOSA-N	416.478	2.031	30	40	HEEB	
CC(C)n1c(N/N=C\c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C	59365171	WDYBNTDXFUFGOY-OCKHKDLRSA-N	419.283	2.223	30	40	HEEB	
CCc1nnc(S)n1/N=C/c1cc(Br)c(OCC(=O)O)c(OC)c1	408852034	QETPYIWDWZVYGG-OMCISZLKSA-N	415.269	2.246	30	40	HEEB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC=C3C(=O)CC(C)CC3=O)cc2)n1	2543466	XOSDTTJDDAMSNC-UHFFFAOYSA-N	400.460	2.450	30	40	HEEB	
C[C@@](C#N)(NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)C1CC1	5634913	WHNGMHSNNRCRRT-SFHVURJKSA-N	408.549	2.157	30	40	HEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	6812679	PQOKMZVNJCGOCN-GHNGSUTGSA-N	410.430	2.363	30	40	HEEB	
N#C[C@H](/C(=N\Nc1nc(S)nn1N)C(=O)[C@@H](C#N)c1ccccc1)c1ccccc1	8653169	GQWCRHUVCJUWCU-QPBNAJQBSA-N	416.470	2.232	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1	102753317	ZEPUOTRWAHUCCI-LFVOPCPISA-N	420.473	2.140	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1OC	102925453	LZFKPCQXWOCABY-LFVOPCPISA-N	411.458	2.082	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4538945	IXQXTLBVUAXXNT-APRQOCPKSA-N	422.493	2.300	30	40	HEEB	biogenic,in-vitro
CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c(F)c1	6879783	IYZGDKCHNKSKTJ-OAQYLSRUSA-N	408.389	2.306	30	40	HEEB	
C[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1cccc(C#N)c1	12759219	BOIFKWPYEXQERN-SNVBAGLBSA-N	407.835	2.043	30	40	HEEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1c(Cl)cccc1Cl	13687275	POAIFUZSQFEZSJ-IKLGTFCYSA-N	406.316	2.444	30	40	HEEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OC(C)=O	409404563	DSGORDGWPNBPFN-MGBSGCIJSA-N	413.386	2.060	30	40	HEEB	
CC[C@H]1CN(C(C)=O)[C@H](CC)CN1CC#CCN1C[C@@H](CC)N(C(C)=O)C[C@H]1CC	671241180	DXZOOGWEIDSTJR-UEQSERJNSA-N	418.626	2.432	30	40	HEEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1	2617442	OMTOVAWRFTVXHY-UHFFFAOYSA-N	400.322	2.382	30	40	HEEB	
C#CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21	15319857	CYDWTTIPFAIBSY-KKIPCARGSA-N	419.868	2.313	30	40	HEEB	
Cc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)cc1	30874731	UUCBOZRCGQWXOA-UHFFFAOYSA-N	423.336	2.412	30	40	HEEB	
C=CCc1ccccc1OC[C@H](O)CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1	32899636	ZPGIILWHOCAGRU-RTBURBONSA-N	405.516	2.437	30	40	HEEB	
CCN(C/C(O)=N/c1ccc(C#N)c(Cl)c1)C/C(O)=N/[C@H]1CCS(=O)(=O)C1	82055779	UDBQRKSXRXNOIF-AWEZNQCLSA-N	412.899	2.265	30	40	HEEB	
C/N=C1/S/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C(=O)N1C	408930169	SUXRRZUFWIEPGO-YZTVTFPFSA-N	415.265	2.453	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c(OC)c1	13691329	NCMOMQYWDPVSNL-IBGZPJMESA-N	411.458	2.239	30	40	HEEB	
COCCn1nnnc1[C@@H](c1cccc(C#N)c1)N1CCN(c2ccccc2F)CC1	26439014	PYQZLPLJATZMDQ-OAQYLSRUSA-N	421.480	2.242	30	40	HEEB	
COc1ccc(C(=O)[C@H](C#N)c2ccccn2)cc1S(=O)(=O)NCc1ccccn1	32682225	YDMUHDKJWQYEOW-QGZVFWFLSA-N	422.466	2.454	30	40	HEEB	
C/C(=N\NC(=S)Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	58654708	QJBCPQVEMWANQZ-RCCKNPSSSA-N	418.544	2.418	30	40	HEEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nccs1	72191647	FJKPTWTYDUFKGH-UHFFFAOYSA-N	404.477	2.174	30	40	HEEB	
C=CCN(c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1)S(C)(=O)=O	225250302	YOCAMKZHXIILPJ-QGZVFWFLSA-N	402.472	2.208	30	40	HEEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)[C@@H]4CCCO4)CC3)c2C#N)C1	17090819	OXEBWASXVGDIDB-PBHICJAKSA-N	416.547	2.006	30	40	HEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	103959223	QNKHTFWVGDOFEU-HVESIFNPSA-N	417.414	2.374	30	40	HEEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	5305616	OGIDRBSEXLGHBH-FPYSRQLISA-N	409.316	2.241	30	40	HEEB	
COc1ccc(S(=O)(=O)N2CCN(c3cccc(F)c3C#N)CC2)cc1OC	7903805	QDFWTMHUDOJDKA-UHFFFAOYSA-N	405.451	2.225	30	40	HEEB	
NC(=O)c1cncc(C#CC2(NC(=O)COc3ccc4c(c3)OCO4)CCCCC2)c1	12224671	OFZCJPPSOIWMRZ-UHFFFAOYSA-N	421.453	2.159	30	40	HEEB	
COc1cccc([C@@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)c1	102751469	QBEPZWBEKDMQDD-YDJIHCHBSA-N	424.501	2.475	30	40	HEEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]	4868327	FMIXHHNZAUIJPJ-CPNJWEJPSA-N	404.448	2.052	30	40	HEEB	
CO[C@@]12CC(O)=C(C(C)=O)C(=O)[C@@]1(C)c1c(OC(C)=O)c(C)c(O)c(C(C)=O)c1O2	5503773	KBKNORJSWVHMCU-NHCUHLMSSA-N	418.398	2.195	30	40	HEEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCNCCO)cc1	15080758	AQTFZNAWFMSCOW-HXUWFJFHSA-N	410.470	2.246	30	40	HEEB	
COc1ccc([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1	102737570	NTCJSKRPQGPOAE-WOOAAIBNSA-N	410.474	2.085	30	40	HEEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccc(Br)cc2)[C@@H]1S(C)(=O)=O	218197848	BKSAOELRMKFDTE-WWGRRREGSA-N	418.309	2.422	30	40	HEEB	
CCn1c(SCC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)nnc1-c1ccncc1	95460190	FDALVZWYKBKSNM-KRWDZBQOSA-N	413.551	2.144	30	40	HEEB	
Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4nc5c(cc4C#N)CCCC5)C3)n2)n1	585606248	VKAOTLARPFRWGS-UHFFFAOYSA-N	415.501	2.328	30	40	HEEB	
COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	20714062	CRJKEWYKAIUBIC-LJQANCHMSA-N	410.474	2.242	30	40	HEEB	
COc1ccc(CCNC(=O)C[C@@H]2S/C(=N\C3CCCC3)NC2=O)cc1OC	21132081	LWDWOZQZPPCCIE-KRWDZBQOSA-N	405.520	2.283	30	40	HEEB	
COc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1OC	35126120	LPEUMMVCODALDA-UHFFFAOYSA-N	403.460	2.427	30	40	HEEB	
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224779704	BJIIMYPIZCWEDI-UHFFFAOYSA-N	403.416	2.338	30	40	HEEB	
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCCN3[C@H]([C@@H]4C[C@@H](C)C(=O)O4)CC[C@@]132	257542540	SKYPPFSYUDCEQR-JXGCQWDWSA-N	415.486	2.440	30	40	HEEB	biogenic,in-vitro
COCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(C#N)c1)n2Cc1ccccc1	10945289	JRDRVVGICHSFOF-UHFFFAOYSA-N	401.426	2.120	30	40	HEEB	
C=CCN1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101225026	LDKZUVYESXOJFQ-KRGDBVFUSA-N	400.909	2.002	30	40	HEEB	
C=CCS(=O)(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2ccccc2OC)C1	19571843	QYLGMOZEVNPFNT-GOSISDBHSA-N	414.527	2.469	30	40	HEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1	102676604	KLPLRHOHCVEVGV-DRYFDLRVSA-N	409.316	2.241	30	40	HEEB	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(I)o1	408919318	WICDRSNPKSDZHG-GCDYTGCUSA-N	408.195	2.271	30	40	HEEB	
COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	5341738	NCRUEMQVGGFUTO-ZXFOJKPWSA-N	412.533	2.351	30	40	HEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F	9963431	WOWUMHUTULAUBX-UHFFFAOYSA-N	420.391	2.310	30	40	HEEB	
O=C1Nc2ccccc2/C1=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	13124109	QJWZAHLXGPEFRT-UHFFFAOYSA-N	416.445	2.220	30	40	HEEB	
COc1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)ccc1OCC(N)=O	24507497	HVJGBUQTZZGSPL-UHFFFAOYSA-N	406.360	2.360	30	40	HEEB	
C#CCN(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O	60163512	UPDFRGCNPYAKLQ-QHCPKHFHSA-N	405.429	2.181	30	40	HEEB	
C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCC(=O)O	409089563	JOKQZONKBCYSTO-OQLLNIDSSA-N	404.444	2.384	30	40	HEEB	
COc1cc([C@@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)ccc1OCc1ccncc1	603869002	OZKWKQBIFXPLQR-CQSZACIVSA-N	421.457	2.111	30	40	HEEB	
CN(C)S(=O)(=O)c1cccc(C(=O)/C=C2\NCCc3cc4c(cc32)OCO4)c1	5428919	UPJVHSXIFCPOJT-BOPFTXTBSA-N	400.456	2.035	30	40	HEEB	
COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)NCC#N)cc3s2)cc1	13734117	KAUDZQKSIUMOID-UHFFFAOYSA-N	402.457	2.359	30	40	HEEB	
N#Cc1ccc(CN2CCN(C(=O)CCc3nc(-c4ccccn4)no3)CC2)cc1	32913858	STFHXNCMQINNMB-UHFFFAOYSA-N	402.458	2.280	30	40	HEEB	
COC(=O)C[C@H](c1ccncc1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804433	WDRPUHPOYABZIC-APVMCDBPSA-N	410.426	2.231	30	40	HEEB	
C[C@@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1ccccc1C#N	32736573	VERRZMOPANBOLA-MRXNPFEDSA-N	413.474	2.238	30	40	HEEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1	5785982	KOFVGOBTYJNQHU-FOIQADDNSA-N	405.882	2.286	30	40	HEEB	
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1	224896639	LZOADKWSHXZHDM-UHFFFAOYSA-N	401.444	2.079	30	40	HEEB	
CN1CCN(CC#CCOC2CCN(c3nc4ccccc4cc3C#N)CC2)CC1	1888922203	LLZKZKCBHAASDS-UHFFFAOYSA-N	403.530	2.343	30	40	HEEB	
C=CCn1c(=O)c2ccccc2n2c(Sc3nnnn3-c3ccccc3)nnc12	3440096	WLAFTBMPJUKPQH-UHFFFAOYSA-N	402.443	2.357	30	40	HEEB	
C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccc(Br)cc2)C1=O	12793666	ZGYUAAYQQDJNEY-GOSISDBHSA-N	406.280	2.417	30	40	HEEB	
C[C@H]1Oc2ccccc2N(C/C(O)=N/c2nc(CN3CCOCC3)cs2)C1=O	22701958	HIEQBBIOFGQNRY-CYBMUJFWSA-N	402.476	2.377	30	40	HEEB	
N#CCCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1F	3287001	PWUCOCJPRUJVBB-UHFFFAOYSA-N	417.462	2.407	30	40	HEEB	
C=CCNC(=O)NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1	9877384	JARLUKCEQOEWOP-UHFFFAOYSA-N	414.535	2.357	30	40	HEEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccccc1O	13511078	CXWZWZLKEXDQLL-AFUMVMLFSA-N	418.457	2.208	30	40	HEEB	
Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CC[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]21	1889179549	UHUATFGLVDSWHR-ROUUACIJSA-N	414.535	2.247	30	40	HEEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(O)c1)c1cccs1	9409647	KZCNZQHBMCBWKP-MLGOLLRUSA-N	419.480	2.219	30	40	HEEB	
N#Cc1cnc(SCC(=O)Nc2cccc(I)c2)nc1N	22032041	BQQFSKIQPAYTHQ-UHFFFAOYSA-N	411.228	2.266	30	40	HEEB	
N#Cc1ccc(CSc2nnc(NC(=O)N[C@H]3CCCCNC3=O)s2)cc1	58172522	ZQBKQEBURKCISA-ZDUSSCGKSA-N	402.505	2.492	30	40	HEEB	
O=c1c(/C=N/CCN2CCNCC2)c(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1	96572776	KVCXMMBHQLNZRQ-LFVJCYFKSA-N	420.473	2.065	30	40	HEEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	101310227	VKNBCNVQIYOKIY-WSRLIZKGSA-N	418.924	2.369	30	40	HEEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O	409340953	CPUVDXACLZVSOU-JTQLQIEISA-N	417.805	2.498	30	40	HEEB	
C=CCSc1ncc(Cl)c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1	6748092	RMDBZRPHFAUPLM-UHFFFAOYSA-N	412.924	2.028	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(F)c1	102748189	NLCXWRNPGLONQM-GHNGSUTGSA-N	400.454	2.159	30	40	HEEB	
C#CCNC(=O)CCc1c(C)nc2cc([C@H]3CCN(C(=O)C(C)(C)C)C3)nn2c1C	257247784	JAMNKQYCTANYPF-KRWDZBQOSA-N	409.534	2.390	30	40	HEEB	
Cc1nnc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)s1	1889130333	SNWSDFCVUROCQA-UHFFFAOYSA-N	412.563	2.053	30	40	HEEB	
N#Cc1cc(Br)cnc1N1CCO[C@@H](C(=O)N2CCC(F)(F)CC2)C1	2086884662	FPPJYKXVSMIHSF-CYBMUJFWSA-N	415.238	2.179	30	40	HEEB	
Cc1cc(N2CCN(C(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)CC2)nc(C(C)C)n1	12753513	ZEHIBNGPMIZHLQ-UHFFFAOYSA-N	422.533	2.367	30	40	HEEB	
C=CCn1c(=O)/c(=C/c2ccc(C)s2)s/c1=C(\C#N)C(=O)NC1CCCCC1	33531178	RQUODUMBKFIXIZ-OYYJSNTHSA-N	413.568	2.418	30	40	HEEB	
N#Cc1ccc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl	97412096	HMQDFRMIABOUEO-HUUCEWRRSA-N	417.849	2.259	30	40	HEEB	
COc1ccc2c(c(S(=O)(=O)c3ccccc3)cn2S(C)(=O)=O)c1C[C@@H]1CO1	98086468	VIRPMXGYIMBXTJ-CYBMUJFWSA-N	421.496	2.232	30	40	HEEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]23)cc1	5004713	CTGSZKNLORWSMQ-NNXHMXCWSA-N	414.476	2.097	30	40	HEEB	
N#Cc1cnc(SCC(=O)Nc2ccc(I)cc2)nc1N	22031258	HGXUOYIJIQMUBX-UHFFFAOYSA-N	411.228	2.266	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	32507004	KPMSVASSEQRABK-AFUIRZCSSA-N	412.533	2.351	30	40	HEEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	101061327	KLODGXDOIPQICJ-KBUSKATCSA-N	407.286	2.210	30	40	HEEB	
CCOC(=O)c1cn(CCN(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c1=O	202745001	JACMCCQHRSYNTD-UHFFFAOYSA-N	414.311	2.039	30	40	HEEB	
COc1ccc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c(OC)c1OC	3305849	KZVUWSFXKSEJMV-UHFFFAOYSA-N	409.398	2.303	30	40	HEEB	
N#CCCN(C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)c1ccc(F)cc1	9540451	ZNOWJAPUVZCHQM-JOCHJYFZSA-N	422.416	2.302	30	40	HEEB	
CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cccc(C#N)c2)c(=O)[nH]c1=O	6221641	MQHBGQXXGPHMLR-UHFFFAOYSA-N	407.430	2.231	30	40	HEEB	
Cc1cccc(/C=c2\sc(=C(C#N)C#N)n(-c3ccc4c(c3)OCCO4)c2=O)c1	32853999	NLBVDPATHIFEAU-JMIUGGIZSA-N	401.447	2.005	30	40	HEEB	
COc1ccc(S(=O)(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)cc1Cl	1889211493	ZFEKSTDIFMZYIQ-GASCZTMLSA-N	418.906	2.372	30	40	HEEB	
Cc1nn(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(=O)c(C#N)c1C	7385193	DWVSSIBIFMJKIZ-GOSISDBHSA-N	408.458	2.257	30	40	HEEB	
C=CCn1cc(CN2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c(C)n1	12222879	QAMIICVGVUESSK-FQEVSTJZSA-N	401.536	2.320	30	40	HEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1	15639247	BPHFZNDURFKDNO-MRXNPFEDSA-N	422.485	2.344	30	40	HEEB	
O=S(=O)(N=C1NCN(C2CCCCC2)CN1)c1ccc(Br)cc1	30874575	XYEMUOIYNDMZQX-UHFFFAOYSA-N	401.330	2.236	30	40	HEEB	
COC(=O)C1=C(C)N/C(=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)C1=O	409186027	VNCMNVGNYBKIFC-LICLKQGHSA-N	416.455	2.027	30	40	HEEB	
N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)N3CC(F)(F)C3)cs2)n1	585294883	VWNHPMHEXXLNSX-CYBMUJFWSA-N	405.434	2.428	30	40	HEEB	
N#CC1(NC(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)CCCC1	5634941	KPKCQXTVLNANHZ-UHFFFAOYSA-N	408.549	2.301	30	40	HEEB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)c(OC)c3)C2=O)cc1	6405510	JLUWQNWWUGYXTP-LFIBNONCSA-N	407.382	2.273	30	40	HEEB	
C/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1OC	21334063	HYCDWNUGSVFCKR-HFWZIYBRSA-N	412.471	2.451	30	40	HEEB	
N#Cc1cn(C2CC2)c(=O)n(C[C@@H](O)COC(c2ccccc2)c2ccccc2)c1=O	27206323	ZTXMVAFKHUCZLP-OAQYLSRUSA-N	417.465	2.384	30	40	HEEB	
N#CCSCC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1	32702668	PHLXJPQQVHOZOB-UHFFFAOYSA-N	400.426	2.045	30	40	HEEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccnn3C(C)C)cc2C1=O	5569332	QWZGMSLSNIBFQU-ZDUSSCGKSA-N	410.430	2.430	30	40	HEEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)cc2C1=O	5569500	WZZOPNOEMRWPSB-UHFFFAOYSA-N	407.378	2.280	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)C1CC1	8997052	OBISCSJIDFQQOQ-TWWIOWFMSA-N	415.334	2.461	30	40	HEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)NCCN(CC)C(=O)OC(C)(C)C)c1	69420965	VSBZASQLBFQVGS-UHFFFAOYSA-N	411.524	2.138	30	40	HEEB	
O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1	101094188	OLDDNPVCUXGNBD-QQUYBBDPSA-N	423.469	2.375	30	40	HEEB	
CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccccc2)CC1	2195384	ZDBMQVYNRNQFGI-LJQANCHMSA-N	407.499	2.420	30	40	HEEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1	3959056	UQFWGXFEIQDSSJ-MRXNPFEDSA-N	423.469	2.368	30	40	HEEB	
CC(=O)c1ccc(NC(=O)C[C@@H]2N=C(N/C(N)=N/c3ccc(C)cc3)N=C2O)cc1	22607443	RQUZGOPJIZGBJZ-KRWDZBQOSA-N	406.446	2.457	30	40	HEEB	
N#Cc1ccc(COC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)c(F)c1	32860312	XDVOBPAXVYKYIR-QGZVFWFLSA-N	413.430	2.354	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccncc2)/C1=C(\O)c1cccs1	102925782	YHBQKKQLWCSSDL-GHNGSUTGSA-N	413.499	2.287	30	40	HEEB	
Cc1cc(C)c(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	5200919	TWAFCUPGPPGHOH-CWQLWUHWSA-N	410.517	2.078	30	40	HEEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)c1	8282954	ODMKMGPHVZZAPV-UHFFFAOYSA-N	406.446	2.462	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCN2CCNCC2)[C@@H]1c1ccc(F)cc1)c1ccccc1	19366392	ACTWJACOHNEVMI-HXUWFJFHSA-N	409.461	2.309	30	40	HEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	32506940	DLNRRRRBXSYGIY-YEHYNYCHSA-N	412.533	2.495	30	40	HEEB	
COc1cc(/C=N/O)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	36611778	CARLMEIWEBVURO-WSDLNYQXSA-N	410.430	2.319	30	40	HEEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCC(C)C)cc1	96306585	LRYDVAWUQOILQZ-LPYMAVHISA-N	412.494	2.325	30	40	HEEB	
C=CCn1/c(=N/C(=O)c2ccc(OC)cc2)sc2cc(S(N)(=O)=O)ccc21	100874615	BZYOOWMFHRLUQG-ZZEZOPTASA-N	403.485	2.286	30	40	HEEB	
O=S1(=O)CC[C@H](/N=C(\O)CSc2ncnc3c2cnn3-c2ccccc2)C1	4601732	LAPCXENJAVMUJE-LBPRGKRZSA-N	403.489	2.051	30	40	HEEB	
N#Cc1c(NC(=O)COC(=O)CNC(=O)c2ccco2)sc2c1CCCCC2	20790792	NGVMZLDCPAHKCV-UHFFFAOYSA-N	401.444	2.393	30	40	HEEB	
C[C@@H]1CCCC[C@H]1N1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1	30874681	BPNCHTQWMSYWOV-IUODEOHRSA-N	415.357	2.482	30	40	HEEB	
CC(C)c1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302222	KFBBEJFFNDSURC-JSKCELRFSA-N	410.517	2.276	30	40	HEEB	
N#CC1(NC(=O)CN2CCC(C(=O)NCCc3ccccc3F)CC2)CCCC1	47936836	MWKSBZLCFLJJSV-UHFFFAOYSA-N	400.498	2.149	30	40	HEEB	
C=CCn1c(C)nn(CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1=S	96435759	QCGXRURYCMPGTQ-UHFFFAOYSA-N	401.492	2.053	30	40	HEEB	
CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1	105315145	DGWIJMWFTDFEFR-DCMBPLCVSA-N	406.479	2.180	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	119282996	TWTQAUNDMFWPEE-YWYOLRGKSA-N	406.519	2.385	30	40	HEEB	
COCCN1C(=O)/C(=C\c2nc(C#N)c(N3C[C@H](C)O[C@@H](C)C3)o2)SC1=S	15227222	WIPKLRXPCVQWBA-GLCWRKQJSA-N	408.505	2.007	30	40	HEEB	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCN(C(=O)CC(C)C)CC1	25530606	DLAZPXRILGPAFH-UHFFFAOYSA-N	417.554	2.142	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nncs3)cc2)cc1	95445370	ZBQCQILQKQLADX-UHFFFAOYSA-N	421.485	2.011	30	40	HEEB	
C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC	408919179	UMJNMVYLANNECO-UXBLZVDNSA-N	411.277	2.279	30	40	HEEB	
COc1cc(-c2c(C#N)c(N)nc(SCC(=O)O)c2C#N)cc(OC)c1OC	3669234	BWFXPPNJACSPCZ-UHFFFAOYSA-N	400.416	2.277	30	40	HEEB	
CC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	4083581	HDEDWNHZBWFQCB-VVCDUNCFSA-N	404.503	2.352	30	40	HEEB	biogenic
C#CCNS(=O)(=O)c1cccc(C(=O)N(CC)Cc2ccc3c(c2)OCCO3)c1	12987631	WYKMNSNYHLASPC-UHFFFAOYSA-N	414.483	2.032	30	40	HEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1	13734676	UXQZEIGKTBIRQB-IBGZPJMESA-N	420.473	2.297	30	40	HEEB	
C=CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O	4004034	KVQJECNXKYJJHS-UHFFFAOYSA-N	424.888	2.492	30	40	HEEB	
C[C@H]1CCCC[C@@H]1N1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1	30874679	BPNCHTQWMSYWOV-WFASDCNBSA-N	415.357	2.482	30	40	HEEB	
COc1ccc(Br)cc1S(=O)(=O)NCCNc1ncccc1C#N	32932850	MLYCNAIBTYCXNR-UHFFFAOYSA-N	411.281	2.115	30	40	HEEB	
CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]4[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C	95871203	LQABOBXOLJMUTM-MXKQOMNDSA-N	418.530	2.022	30	40	HEEB	
C[C@H](NC1=CC(=O)C(N[C@H](C)[C@@H](O)c2ccccc2)=CC1=O)[C@H](O)c1ccccc1	104309024	FUKRUPBHVFHBLV-RIQHXCIPSA-N	406.482	2.329	30	40	HEEB	
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1cccc(C(=O)O)c1	408963101	MNLMWYXZJBYXDJ-FRAXMPBDSA-N	411.439	2.483	30	40	HEEB	
N#Cc1ccnc(OC[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)c1	1775970495	OKSIKVKQMFVXTJ-MRXNPFEDSA-N	415.471	2.204	30	40	HEEB	
COc1ccc(C(=O)N2C[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)c(OC)c1OC	1888890432	KUBVPTQHHYTXLZ-HZPDHXFCSA-N	408.458	2.187	30	40	HEEB	
COc1cc2c3c(c1OC)C1(C=CC(=NNC(N)=S)C=C1)C[C@H]3N(C(C)=O)CC2	4131661	SFZZFICMCZUFQR-RBFZIWAESA-N	412.515	2.106	30	40	HEEB	
N#Cc1ccsc1NC(=O)COC(=O)CNC(=O)c1cccc(OC(F)F)c1	7006662	SYQSIDPYJCXCBT-UHFFFAOYSA-N	409.370	2.133	30	40	HEEB	
COc1cc(/C=C/c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc(OC)c1OC	8469917	SDGNARTUPSYOOJ-SNAWJCMRSA-N	412.446	2.444	30	40	HEEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCNCCO)cc1	15080755	AQTFZNAWFMSCOW-FQEVSTJZSA-N	410.470	2.246	30	40	HEEB	
N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1	206605744	FESUNKUWQOLRRF-UHFFFAOYSA-N	409.874	2.336	30	40	HEEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	6658848	CPXXQVVSLVQVDT-SFWGKQECSA-N	409.316	2.241	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1	7754539	ZIKDYSOOZXUHQF-UHFFFAOYSA-N	413.455	2.326	30	40	HEEB	
N#Cc1ccc(CN2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)cc1	23806068	VJTVESVYKHJKCM-UHFFFAOYSA-N	411.531	2.060	30	40	HEEB	
N#Cc1cn(C2CC2)c(=O)n(C[C@H](O)COC(c2ccccc2)c2ccccc2)c1=O	27206327	ZTXMVAFKHUCZLP-NRFANRHFSA-N	417.465	2.384	30	40	HEEB	
COc1ccc(/C=C2/NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1	34074220	DWSUMOWEZKOYPB-PAECSAPCSA-N	406.419	2.439	30	40	HEEB	
Cn1c(NCCc2csc(-c3ccccc3Cl)n2)c(C#N)c(=O)n(C)c1=O	95442240	SYZMQXTYHHANPN-UHFFFAOYSA-N	401.879	2.387	30	40	HEEB	
C/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C(=O)N1C	408930537	YHJLQDYSDGUGPU-IOIVTLPZSA-N	415.265	2.453	30	40	HEEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Sc3nc[nH]n3)c([N+](=O)[O-])c2)cc1	409192895	GSPUXACWLBPMCQ-GIJQJNRQSA-N	418.460	2.485	30	40	HEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1	13692000	AIVUODUNUVFTKO-LJQANCHMSA-N	420.473	2.297	30	40	HEEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	100230213	ZEKGQEHRWPBNLZ-FJAVPPKASA-N	403.232	2.247	30	40	HEEB	
C#CCn1/c(=N/C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)sc2cc(Cl)ccc21	13791895	BZIXVOTXOWAKND-JFLJVCDGSA-N	411.936	2.088	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1)c1ccc(F)cc1	20229528	PYAYJJPKAJENGU-LJQANCHMSA-N	411.433	2.131	30	40	HEEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1	58168200	QCHZQWMTXXQTLL-LJQANCHMSA-N	412.467	2.182	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccc(OC)c(OC)c2)cc1	103918100	CLNQAVONTQMAAY-WOOAAIBNSA-N	413.426	2.126	30	40	HEEB	
C=CCn1c(=O)/c(=C/c2cccs2)s/c1=C(/C#N)c1nnc2n1CCCCC2	3174840	FTPZNTLPMHYUOW-VWPUUCPESA-N	409.540	2.027	30	40	HEEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1	5026500	GRQMYHMTYSLZSE-WYMPLXKRSA-N	420.448	2.376	30	40	HEEB	
C=CCn1c(SCC(=O)NCC(=O)OCC)nc2sc3c(c2c1=O)CCCC3	6401650	FSPXWWSCPGAPIR-UHFFFAOYSA-N	421.544	2.294	30	40	HEEB	
COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C[C@H]3CCCO3)[C@H]2SC)cc1	62716358	DYXRMTCZGGNHNA-VLIAUNLRSA-N	405.472	2.360	30	40	HEEB	
CCOC(=O)[C@@H]1/C(=N\O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1	105315140	DGWIJMWFTDFEFR-XWCWXZDYSA-N	406.479	2.180	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	245228899	INIVPURONRASFF-XHIJEIFJSA-N	410.517	2.058	30	40	HEEB	
COC(=O)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1	9561825	DFAYMUCMWGWRRJ-UHFFFAOYSA-N	423.450	2.343	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)[C@@H]1CCCO1	15894545	JMYXXHYELQOIDT-JCOPARMCSA-N	414.936	2.116	30	40	HEEB	
CC(C)NC(=O)CCn1c(=O)c2cc(Cl)ccc2n2c(SCC#N)nnc12	33170005	PUUORBKPDIFHMA-UHFFFAOYSA-N	404.883	2.228	30	40	HEEB	
C[C@H](NC(=O)CO/N=C(\N)CN1CCN(c2ccccc2)CC1)c1ccc(F)cc1	40149498	WFPRUPFFPNSDRK-KRWDZBQOSA-N	413.497	2.114	30	40	HEEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	101311451	HCZLFVSLOQCRIH-BCJDZXADSA-N	403.407	2.220	30	40	HEEB	
CCOc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)ccc1O[C@@H](C)C(=O)N(C)C	103337950	CMVQBVJMURSBJL-PBELXSSNSA-N	415.442	2.169	30	40	HEEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	408801711	VHRDCGSTDUNIRN-SFQUDFHCSA-N	406.394	2.382	30	40	HEEB	
Cn1c(N2C[C@@H]3CN(S(=O)(=O)c4ccc(C#N)cc4)C[C@H]3C2)nc2ccccc21	1888974324	UCWDMRZSLGKSFQ-IAGOWNOFSA-N	407.499	2.202	30	40	HEEB	
N#Cc1cccnc1N1CCC(OCC#CCN2CCN(c3ccccn3)CC2)CC1	1889146239	DXOMEGWZBLXISE-UHFFFAOYSA-N	416.529	2.159	30	40	HEEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1	11907185	KLPLRHOHCVEVGV-FPYSRQLISA-N	409.316	2.241	30	40	HEEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccc(N3CCCC3=O)cc2)C1=O	14095155	WNZUVANKFINEAL-QHCPKHFHSA-N	416.437	2.335	30	40	HEEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3ccccc3N3CCN(C)CC3)cc2C1=O	32675955	FUWKSYRBXJRGHK-UHFFFAOYSA-N	404.470	2.473	30	40	HEEB	
CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccccc2SCC#N)c1	9442310	KASQTEYWVPAOJM-UHFFFAOYSA-N	419.484	2.469	30	40	HEEB	
COc1cc(OC)cc(C(=O)/N=C(\NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)c1	18077382	AISANPJVZVRIML-UHFFFAOYSA-N	423.477	2.274	30	40	HEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)c1ccccc1	101317912	GTOKUFFJVVAUCD-UVXWHEEHSA-N	416.480	2.331	30	40	HEEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)nc(N)c32)cc1	20635567	YKZSLSUUCGWEKL-QGZVFWFLSA-N	407.474	2.469	30	40	HEEB	
CCCCN1C[C@]2([N+](=O)[O-])C(=O)C=C[C@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1	22078461	NANYFGLPVQNYSC-YZGWKJHDSA-N	401.419	2.161	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	25177932	OTBFEAKPXOCXJV-HXUWFJFHSA-N	423.469	2.001	30	40	HEEB	
Cn1c(Sc2ccc(/C=N/NC(N)=S)cc2[N+](=O)[O-])nc2ccccc2c1=O	59488559	ZQYYVTWOPZTOFJ-DJKKODMXSA-N	414.472	2.160	30	40	HEEB	
C=CCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21	100943690	AORIOXUGNIXKIZ-UHFFFAOYSA-N	410.430	2.287	30	40	HEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1	102751143	JLUQITNRAFXBNM-LFVOPCPISA-N	403.442	2.449	30	40	HEEB	
COC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409358781	LWOGQCWQBUIRIR-UHFFFAOYSA-N	417.805	2.198	30	40	HEEB	
CC1=CC(=O)/C(=C\Nc2cccc(C3(C)N4CC5(C)CN3CC(C)(C4)C5=O)c2)C(=O)O1	1547201077	UVUDESXMZOTKQN-VCHYOVAHSA-N	421.497	2.411	30	40	HEEB	
C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)N1CCNC1=O	7456931	AFHSBDTXWPOKKX-AWEZNQCLSA-N	401.492	2.384	30	40	HEEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1c(Cl)cccc1Cl	13687266	POAIFUZSQFEZSJ-ZCEFIDNFSA-N	406.316	2.444	30	40	HEEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1O[C@H](C)C(=O)OC	409401772	CAUGPQMBGRBLLQ-ZBERQUOHSA-N	412.442	2.167	30	40	HEEB	
COC(=O)c1cc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc([N+](=O)[O-])c1	3235774	CRHHTEKBNTUHJF-UHFFFAOYSA-N	411.370	2.485	30	40	HEEB	
COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)N1CCOCC1	5016072	CUBHNWGHUKIEHU-UHFFFAOYSA-N	407.422	2.395	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c(O)c1	20309773	GHSBJLMPUQNGIC-IBGZPJMESA-N	411.458	2.326	30	40	HEEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C	21181648	CQCNCRPMFLOOKM-DNVCBOLYSA-N	401.492	2.474	30	40	HEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)C1CC1	101104072	HLXYXWUBZSTMIV-YXEAAEFPSA-N	415.334	2.461	30	40	HEEB	
O=C(C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O)Nc1ccc(F)cc1	6885923	OUWQODJRILCYGJ-AWEZNQCLSA-N	411.418	2.098	30	40	HEEB	
C#CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21	100875613	YZHFNJJROJUZSW-SDXDJHTJSA-N	411.917	2.439	30	40	HEEB	
COc1ccc([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1	102736601	IQOXWILYFGBFIQ-NHFXJNLRSA-N	424.501	2.475	30	40	HEEB	
Cc1nn(C)c2ncc(C(=O)NCCCc3nn(-c4ccccc4)c(N)c3C#N)cc12	33023152	ANUFPMWIXFRANK-UHFFFAOYSA-N	414.473	2.279	30	40	HEEB	
C=C(C)C[C@@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3	2095942	YVNOQYLCFXZBIS-HUFQGJIXSA-N	413.470	2.448	30	40	HEEB	biogenic
O=C(C[C@@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl	7156268	NHRBZFLRUFKWKJ-MFKMUULPSA-N	412.855	2.343	30	40	HEEB	
C[C@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	95681957	AKQWPEOOTKFCGI-SUMWQHHRSA-N	406.435	2.092	30	40	HEEB	
C[C@@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	100438227	SNEHQGZSMYSVFT-CXAGYDPISA-N	406.435	2.092	30	40	HEEB	
O=c1[nH]c2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/c1ccc(O)cc1O	9169830	YWZODAZIFNPKFE-FBCYGCLPSA-N	415.203	2.227	30	40	HEEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)CN3C[C@H](C)O[C@@H](C)C3)CCCCC2)cn1	19497447	ZSUBPXGRPABUQU-ROUUACIJSA-N	412.534	2.320	30	40	HEEB	
N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4ccccn4)CC3)c2c1	40286718	PDHRVLMUFHSMED-OAQYLSRUSA-N	405.458	2.409	30	40	HEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1	102484748	QSZYTHVCIJAMGE-ZMESVYRVSA-N	405.458	2.021	30	40	HEEB	
Cc1ccc(C)c(NC(=O)/C(=N/N)[C@H](c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1	17216161	KKBXQEBGPSKLCL-KHCKMINHSA-N	423.389	2.426	30	40	HEEB	
CCOc1ccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1	18286435	OFXLEQBWWSXDAG-LTGZKZEYSA-N	412.431	2.252	30	40	HEEB	
C[C@@H]1CCc2c(sc(NC(=O)CCN3CCN(CCCCO)CC3)c2C#N)C1	72308786	NQNLGPDGXGMGFO-MRXNPFEDSA-N	404.580	2.463	30	40	HEEB	
N#Cc1cc(Br)cnc1N1CCO[C@H](C(=O)N2CCC(F)(F)CC2)C1	2086884663	FPPJYKXVSMIHSF-ZDUSSCGKSA-N	415.238	2.179	30	40	HEEB	
COc1ccc(Cc2n[nH]c(N/N=C(\C)c3ccc(O)cc3O)nc2=O)cc1OC	6681456	FAEDNKPMUHKSFH-SSDVNMTOSA-N	411.418	2.020	30	40	HEEB	
CN(CCCNC(=O)c1cccc(S(=O)(=O)NCCC#N)c1)c1ccccc1	24836986	LCJDDGZCUBEMPQ-UHFFFAOYSA-N	400.504	2.135	30	40	HEEB	
CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)/C=C/c3ccccc3)CC2)C(=O)C1	100701349	SKJZRTJEBFLBQB-CMDGGOBGSA-N	409.530	2.276	30	40	HEEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	101061330	KLODGXDOIPQICJ-ZFHNCLSMSA-N	407.286	2.210	30	40	HEEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	101311445	HCZLFVSLOQCRIH-NKTAYWHGSA-N	403.407	2.220	30	40	HEEB	
C[C@H]1c2nc(CC(=O)NCc3cccnc3)cn2CCN1C(=O)c1cccc(C#N)c1	585097203	GLSQMCYNWHGIOU-INIZCTEOSA-N	414.469	2.226	30	40	HEEB	
N#Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1Cl	48355302	OGSCVJQHCZWAIM-MRXNPFEDSA-N	418.906	2.401	30	40	HEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	101315913	QZVYFFIFPJDNMQ-AAGTZJIKSA-N	409.316	2.241	30	40	HEEB	
COc1cc(/C=N/Nc2nn[nH]n2)cc(I)c1OC(C)C	5977164	MQBVKRUSFNZGRE-MKMNVTDBSA-N	402.196	2.046	30	40	HEEB	
C/C(=N/NC1=NC(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S1)c1ccco1	33678375	PGJMXSBUTIYJMV-YYLUKMIBSA-N	400.416	2.318	30	40	HEEB	
CNC(=O)[C@H]1CN(C(=O)CCCOc2ccc(C#N)cc2OC)c2ccccc2O1	40131726	FHNZYOKNGVUWCE-HXUWFJFHSA-N	409.442	2.266	30	40	HEEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)NCCc2cccc(Cl)c2Cl)c1	53744602	ABWBJQQLJCQISQ-UHFFFAOYSA-N	408.241	2.172	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	66348754	ZOCUOMKMBMEYQV-UDZABEMNSA-N	420.477	2.221	30	40	HEEB	
C=CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(S(N)(=O)=O)ccc21	100874591	VQEBHXYIUDICLS-ZPHPHTNESA-N	418.456	2.186	30	40	HEEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	101061329	KLODGXDOIPQICJ-HPJJITKJSA-N	407.286	2.210	30	40	HEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	101308834	GMOSTIOZGWZRLK-DRYFDLRVSA-N	409.316	2.241	30	40	HEEB	
C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1)S(C)(=O)=O	5060191	HBYDIJJKVXGKJO-UHFFFAOYSA-N	414.487	2.081	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)cc1OC	20219439	YOBVWQDBPZDZRD-GOSISDBHSA-N	400.431	2.437	30	40	HEEB	
Cc1csc([C@@H](C#N)C(=O)CSc2nnc(N3CCOCC3)n2C2CC2)n1	22887273	GLGPWNJRRVGBIY-ZDUSSCGKSA-N	404.521	2.183	30	40	HEEB	
COc1ccc(OC)c(/C=C/C(=O)c2c(O)[nH]c(=O)n(CCc3ccccc3)c2=O)c1	9235451	HERXGTWPVZYEAJ-CSKARUKUSA-N	422.437	2.398	30	40	HEEB	
Cc1nc(N2CCN(C(=O)C(=O)NCc3ccccc3)CC2)c(C#N)c2c1CCCC2	20621869	FMGJAAQUWYFMFQ-UHFFFAOYSA-N	417.513	2.106	30	40	HEEB	
CC[C@H]1CN(CC#CCN2C[C@@H](CC)N(C(C)=O)C[C@H]2CC)[C@H](CC)CN1C(C)=O	671241184	DXZOOGWEIDSTJR-YCAMKHIRSA-N	418.626	2.432	30	40	HEEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc(C#N)cc1	5943581	QQZTWUOQMVUKKK-AWEZNQCLSA-N	415.471	2.301	30	40	HEEB	
C=CCN1C(=O)[C@]2(N[C@@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	15276055	GSOBDHZUUAHYTL-XBVRUNOSSA-N	401.466	2.208	30	40	HEEB	
N#Cc1cc(C(=O)c2cc(C#N)c(N3CCOCC3)s2)sc1N1CCOCC1	16383159	KEZYQRUMAHOJOH-UHFFFAOYSA-N	414.512	2.457	30	40	HEEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccnc1	20219346	KYOBASTWZWPBHE-HXUWFJFHSA-N	423.469	2.383	30	40	HEEB	
C/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1OC	102960276	HYCDWNUGSVFCKR-HPEGXCGMSA-N	412.471	2.451	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O	223909936	BFJQCGAWNVROTK-UHFFFAOYSA-N	401.488	2.003	30	40	HEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccncc1	6275590	GEKUYNLRHBBPAM-NHFXJNLRSA-N	423.469	2.226	30	40	HEEB	
COc1cc(C(=O)Nc2c(C#N)cnn2-c2nc(C)cc(C)n2)cc(OC)c1OC	9184018	OBDOFWXABNHPNQ-UHFFFAOYSA-N	408.418	2.429	30	40	HEEB	
O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c([nH]c(N3CCOCC3)nc1=O)N2	20673863	HWXYRZJNTNWCIY-INIZCTEOSA-N	423.429	2.079	30	40	HEEB	
C=CCOc1ccc(C(=O)N2CCc3c(nc(N4C[C@H](C)O[C@H](C)C4)[nH]c3=O)C2)cc1	72389527	JXBGWOIOOOEKMK-IYBDPMFKSA-N	424.501	2.147	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101300892	VNYJXKZCQPWSMU-TXXBVZAJSA-N	416.908	2.196	30	40	HEEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc3c(cc2OC)OCO3)C1=O	409088276	WNZSDEDSHLMKFN-AUWJEWJLSA-N	405.428	2.382	30	40	HEEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc1OC	409217083	RIYPGTFQLGQWAP-WJDWOHSUSA-N	406.460	2.059	30	40	HEEB	
N#Cc1nc2c(-c3nc4ccccc4c(=O)[nH]3)c(N)n(Cc3ccco3)c2nc1C#N	1806026	QEVKVONHLAQIST-UHFFFAOYSA-N	408.381	2.302	30	40	HEEB	
C=CCO[C@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H](OCc2ccc(OC)cc2)[C@@H](O)[C@H]1O	239563243	ZHUWNCGRUWFHCZ-NPQLIOMISA-N	420.502	2.331	30	40	HEEB	
Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccccn1	2251058	DYTGPNDYDRKHRT-PZIWGWIQSA-N	415.457	2.353	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1ccc2c(c1)OCO2	9423104	OYZZENQCBVPDKY-FMBJTNBESA-N	416.480	2.331	30	40	HEEB	
C=CCOc1ccc(/C=c2/sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OC	95951218	CYDDMIKXYYBRCY-QGOAFFKASA-N	419.462	2.299	30	40	HEEB	
COc1ccccc1NC(=O)c1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1	6918237	FJRXYNGILRIARE-NVXWUHKLSA-N	417.512	2.437	30	40	HEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1	10546743	VRMBORBPBCWMLP-KRWDZBQOSA-N	422.510	2.494	30	40	HEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)c(OC)c1	102892057	YKIIIZSLVXWTQD-NHFXJNLRSA-N	424.453	2.262	30	40	HEEB	
C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@H](O)[C@@H]3O[C@]312	2054610353	FRYICJTUIXEEGK-DXMPIQGUSA-N	416.514	2.344	30	40	HEEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCOCC4)nc(=O)c32)cc1	19820038	SUOVVPKFEJLYMU-KRWDZBQOSA-N	408.458	2.180	30	40	HEEB	
C=CCNC(=O)CN1CCN(CC(=O)Nc2ccccc2Oc2ccccc2)CC1	27558723	GJGLOIAQPLHLHZ-UHFFFAOYSA-N	408.502	2.337	30	40	HEEB	
CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C(O)=C2C1(C)C)C(=O)C([C@H](C)CO)=C(O)C3=O	100643839	ZDHIPPPGSMEUGF-FGVQXUMUSA-N	418.442	2.028	30	40	HEEB	
C#CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408568574	IAWYTDNALFXKBA-OHTVPHGASA-N	407.426	2.275	30	40	HEEB	
C/C(=N\Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1	408724716	ADKDZQIEZYWCHK-OEAKJJBVSA-N	412.454	2.053	30	40	HEEB	
COC(=O)[C@]1(CC(=O)c2cc(Cl)ccc2Cl)N=C(S)NC(=O)[C@H]1C#N	6385050	VQCYNLLMUDGJHG-RFAUZJTJSA-N	400.243	2.033	30	40	HEEB	
COc1cc(/C=N/N2CCN(C)CC2)ccc1OS(=O)(=O)c1ccc(C)cc1	7930128	QACARJQMCKOPTQ-RCCKNPSSSA-N	403.504	2.353	30	40	HEEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	8993493	FEMOJASYVQWWLF-SKOAFDGASA-N	407.517	2.381	30	40	HEEB	
C=CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(C)c5ccccc54)c(=O)n3n2)cc1	26842491	VUFWJMXWXSFDSU-ZCXUNETKSA-N	416.462	2.277	30	40	HEEB	
CN(CCO/N=C(/N)c1cccc(CN2CCOCC2)c1)Cc1ccc(F)cc1	97164971	VCPJBZWQPNSVAJ-UHFFFAOYSA-N	400.498	2.427	30	40	HEEB	
COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1	5445763	ZJLFILXMXOPPMG-IBGZPJMESA-N	411.410	2.455	30	40	HEEB	
C=CCN1C[C@H](C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)CC2)CC1=O	19128460	GXZRPLVSRUIVCC-IXDOHACOSA-N	421.492	2.455	30	40	HEEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccncc1	20219354	GUIZRWUUWNXIFB-HXUWFJFHSA-N	423.469	2.383	30	40	HEEB	
N#Cc1c(CCCNC(=O)Cc2cn3ccsc3n2)nn(-c2ccc(F)cc2)c1N	31118794	UFRGBNSECJXLSX-UHFFFAOYSA-N	423.477	2.466	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccncc2)/C1=C(O)/C=C/c1ccco1	102707677	VMQNYHXSQAXZTN-HCGQKTLGSA-N	423.469	2.375	30	40	HEEB	
C/C(=N\NC(=S)NC[C@H]1CCCO1)c1ccc(OCC(=O)N2CCCC2)cc1	6685386	MOLDOYUKUHDDRE-GNFOSXPUSA-N	404.536	2.055	30	40	HEEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c1=O	31458121	MNLMEOKNDUXEJE-LJQANCHMSA-N	424.457	2.323	30	40	HEEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507853	XPSCBTOPZSQHHN-JMJHOWBJSA-N	424.544	2.449	30	40	HEEB	
Cc1nc2ccccc2c(=O)n1[C@@H](C)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	32809665	WQDWILRVVDCFMU-KRWDZBQOSA-N	415.497	2.482	30	40	HEEB	
O=C(C[C@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O)Nc1c(F)cccc1F	71284319	GYQORTVDEZTAQO-BMZJSHLCSA-N	405.792	2.425	30	40	HEEB	
C=C1C(=O)O[C@H]2C[C@H]1[C@H](OC(C)=O)C[C@@]1(C)O[C@H]1CC[C@@]1(C)O[C@H]1CC[C@@]2(C)O	104196862	UJYQJCDYGJCRDJ-IJJCSDPISA-N	408.491	2.436	30	40	HEEB	
NS(=O)(=O)c1ccc(NN=C2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1	4935066	FLXSMIQOKWFYOA-UHFFFAOYSA-N	403.464	2.306	30	40	HEEB	
N#Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1	6652908	OIHJVEMFAPRQAA-UHFFFAOYSA-N	405.863	2.485	30	40	HEEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	11907260	FIKJHBUDIHBMQQ-LQTLPLJTSA-N	403.323	2.461	30	40	HEEB	
Cc1ncnc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)c1C	1889138767	IHSOJDWTNJPDHC-UHFFFAOYSA-N	420.561	2.299	30	40	HEEB	
N#Cc1ccc(N2C[C@H]3CCN(c4ccc5nnc(C(F)(F)F)n5n4)[C@H]3C2)nc1	1889175244	OTKHCWPLCPCMCY-OLZOCXBDSA-N	400.368	2.125	30	40	HEEB	
CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c(F)c1	6879785	IYZGDKCHNKSKTJ-NRFANRHFSA-N	408.389	2.306	30	40	HEEB	
C#CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1	19014237	KCEQUTVNELLUFZ-WOJBJXKFSA-N	416.930	2.364	30	40	HEEB	
C=CCS(=O)(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2ccc(OC)cc2)C1	19558401	DVLNHDIEQJONRA-LJQANCHMSA-N	414.527	2.469	30	40	HEEB	
N#Cc1cnc(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)nc1N	23139027	VMAYNVBTYOMJBE-UHFFFAOYSA-N	401.452	2.143	30	40	HEEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101309900	GJJDVBUUFFCHOY-RCPIYVMVSA-N	410.517	2.160	30	40	HEEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)cc1O)[C@@H]1C=C[C@@H]2C12CC2	100545030	UZMGNAUDPZRCIU-YTFJTGTLSA-N	403.232	2.391	30	40	HEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1	102611687	KLPLRHOHCVEVGV-LWPKIGSASA-N	409.316	2.241	30	40	HEEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OCC	408912420	GAMZHSUPWZRKFF-YRNVUSSQSA-N	423.288	2.116	30	40	HEEB	
C[C@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)C=O	504792970	FSUKXLYAUACFTB-TXRLYTLNSA-N	408.441	2.050	30	40	HEEB	
C=CCN1/C(=N/C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	5204910	LDKZUVYESXOJFQ-OFXSGMSSSA-N	400.909	2.002	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)c1ccccc1	9410300	GTOKUFFJVVAUCD-HTZASDLASA-N	416.480	2.331	30	40	HEEB	
CC[C@@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	5267305	AIRUWYNQFSVULX-ILEUFINOSA-N	410.517	2.105	30	40	HEEB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(NC(C)=O)ccc21	6305287	ZXUJQSKCXDNXNB-ATJXCDBQSA-N	408.439	2.447	30	40	HEEB	
O=C(C[C@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl	7156242	NHRBZFLRUFKWKJ-GXFFZTMASA-N	412.855	2.343	30	40	HEEB	
CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1c(C#N)cnn1C	14240054	KQYLQPCSXUUKHB-CQSZACIVSA-N	404.268	2.447	30	40	HEEB	
Cc1oc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1S(=O)(=O)N1CCCC1	40288167	BLFJMQSFQGGMDW-ZDUSSCGKSA-N	406.464	2.490	30	40	HEEB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1	96119306	AELCXBCISULGBX-UHFFFAOYSA-N	400.460	2.144	30	40	HEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)c1	17056497	POUPIXCOWNAQGP-HXUWFJFHSA-N	423.469	2.001	30	40	HEEB	
COC[C@H](O)CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)CC1	20051568	QBVMJQXDGPVMMA-QGZVFWFLSA-N	419.529	2.367	30	40	HEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(CC)[C@H](COC)Cc2ccccc2)cc1	78972236	ALKRNRFOODNOCY-FQEVSTJZSA-N	414.527	2.318	30	40	HEEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCC#N	8112859	BUYHYCJYSDPMFB-WJDWOHSUSA-N	401.444	2.256	30	40	HEEB	
COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(C#N)cc1	21334095	ZVMSMGNPKFALSH-STRHTSDCSA-N	421.482	2.322	30	40	HEEB	
C=CCSc1nnc(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)s1	224684219	OLLXLHJNJCPXGE-UHFFFAOYSA-N	414.534	2.230	30	40	HEEB	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1)c1ccccc1	5025180	FTNOYXMQEWBDEU-AFUMVMLFSA-N	420.448	2.457	30	40	HEEB	
COc1cc2c(cc1OC)/C(=C/C(=O)[C@@H](C)N1C(=O)c3ccccc3C1=O)NCC2	6661113	QVWNTQJQWHVXIK-FDIDITGRSA-N	406.438	2.444	30	40	HEEB	
C[C@@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccccc1C#N	7574493	XPIIKSSPBRPQDM-CQSZACIVSA-N	412.446	2.073	30	40	HEEB	
C#CCn1/c(=N/C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)sc2cc(Cl)ccc21	101125564	BZIXVOTXOWAKND-LCIOQVQZSA-N	411.936	2.088	30	40	HEEB	
COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(Cl)cc3)NC2)cc1	30874899	VSKRDXXZKUBMAT-UHFFFAOYSA-N	408.911	2.046	30	40	HEEB	
Cc1cc(C)n2nc(CCCNC(=O)[C@@H](C)NC(=O)c3ccccc3)c(C#N)c2n1	47993957	SYQLPTQGWCDULU-MRXNPFEDSA-N	404.474	2.085	30	40	HEEB	
CCCCCCCCCCCCCC[N+](C)(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	101011806	BYUDUTQFDNJUSW-GXRSIYKFSA-N	406.628	2.200	30	40	HEEB	
O=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1	4014212	MCQMKYZZYLZHJL-UHFFFAOYSA-N	412.464	2.372	30	40	HEEB	
COCCOc1ccc(S(=O)(=O)Nc2nc(C)nn2-c2ccc(C#N)cc2)cc1	84280422	DZCNPXYURJJSGM-UHFFFAOYSA-N	413.459	2.273	30	40	HEEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1	102872866	PIWQHXZIUYXHFK-ZMESVYRVSA-N	419.485	2.329	30	40	HEEB	
CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1	5573573	RCMJHEMKAOFYBR-UHFFFAOYSA-N	407.835	2.379	30	40	HEEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC	8112728	ULZCLGFVRVQGRA-ATVHPVEESA-N	400.456	2.366	30	40	HEEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccn3)CC2)nc2ccccc2c1=O	8511759	WQJYXTCHDQQLSG-UHFFFAOYSA-N	421.526	2.418	30	40	HEEB	
N#Cc1ccsc1NC(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	9602693	GORJRHUYWOCIPT-UHFFFAOYSA-N	422.507	2.094	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507811	INIVPURONRASFF-NTVXBHBCSA-N	410.517	2.058	30	40	HEEB	
COC(=O)COc1c(Cl)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	250281010	KFHIUHAEERDWIO-SQURZHHMSA-N	418.833	2.041	30	40	HEEB	
COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1	5445753	ZJLFILXMXOPPMG-LJQANCHMSA-N	411.410	2.455	30	40	HEEB	
C=C(Cl)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1	8544405	QHMAHCPYJHEQIH-UHFFFAOYSA-N	401.868	2.170	30	40	HEEB	
C#CCN(CC(F)(F)F)C(=O)[C@@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1	48276892	KGEHHOAFQJGOEU-GFCCVEGCSA-N	414.380	2.089	30	40	HEEB	
COC(=O)c1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1	902667	QUNJVLSEWUVDNQ-HNNXBMFYSA-N	415.405	2.025	30	40	HEEB	biogenic
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1[N+](=O)[O-])c1cccs1	9459574	WNFSNZNFHVKACX-MRXNPFEDSA-N	418.427	2.244	30	40	HEEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1c(Cl)cccc1Cl	13687270	POAIFUZSQFEZSJ-YGCJTJKISA-N	406.316	2.444	30	40	HEEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCN3CCOCC3)c(=O)oc2c1	20623467	DXUGYHMGTOKYAZ-UHFFFAOYSA-N	400.475	2.047	30	40	HEEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cc([N+](=O)[O-])ccc3OC)C2=O)c1	408530316	DYVSYKDUXNUBST-AWEZNQCLSA-N	412.358	2.214	30	40	HEEB	
N#Cc1ccc(N2CCC(C(=O)OCCN3C(=O)c4ccccc4C3=O)CC2)nc1	32873876	YUZOFPSDDYCHAS-UHFFFAOYSA-N	404.426	2.009	30	40	HEEB	
COc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OCC(=O)O	5928282	HYBMCIJNBDLSBO-OQFOIZHKSA-N	417.155	2.079	30	40	HEEB	
N#Cc1c(CCCNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)n[nH]c1N	9467689	GUQFZUCQIROVPY-UHFFFAOYSA-N	400.446	2.019	30	40	HEEB	
C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(-n4cncn4)nc3)ccc2c1=O	23055508	BTRFVYNUNKXOAW-UHFFFAOYSA-N	405.443	2.473	30	40	HEEB	
C#CCN(CC#C)CC(=O)Nc1sc(C(=O)OCC=C)c(C)c1C(=O)OCC	72305047	SOYSLOYKLPUUDY-UHFFFAOYSA-N	402.472	2.083	30	40	HEEB	
C[C@@H]1c2nc(C(=O)NCc3ccccn3)cn2CCN1C(=O)c1cccc(C#N)c1	585096575	UCXNDMCZMAVWMU-OAHLLOKOSA-N	400.442	2.297	30	40	HEEB	
COCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12	2255879	JSJXZDYLRJZPLA-DHRITJCHSA-N	403.446	2.210	30	40	HEEB	
COc1ccc(CCn2c(NN=C3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	5461706	VURDQIBBVCAVAT-UHFFFAOYSA-N	410.478	2.407	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	5489432	XKTCJJSMGWKKRS-VHLXVWNNSA-N	416.908	2.196	30	40	HEEB	
N#Cc1nc2c(S(=O)(=O)c3ccccc3)c(N)n(Cc3cccnc3)c2nc1C#N	9156350	VWVDIYNBWCHBQY-UHFFFAOYSA-N	415.438	2.033	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC	32504192	JBTKMJXRSUCFTE-AFUIRZCSSA-N	412.533	2.351	30	40	HEEB	
Cc1ccc(NC(=O)CN(CCC#N)CCN2CCOCC2)c(Br)c1	96981447	KHGWNNCVRCHGOL-UHFFFAOYSA-N	409.328	2.244	30	40	HEEB	
C/N=C1/O[C@@]2(c3ccccc3)C3=C(O/C(=N/C)N2C)C(=O)O[C@]3(c2ccccc2)N1C	104225985	RZOAUVQGDQHZBJ-JVYRJKOXSA-N	418.453	2.399	30	40	HEEB	
COC(=O)C(=NNc1ccc(-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1)C(=O)OC	105252210	HRBZXNOFXJCTBM-UHFFFAOYSA-N	422.441	2.265	30	40	HEEB	
COc1ccc([C@H](CN/C=C2/C(=O)Oc3ccccc3C2=O)N2CCOCC2)cc1	1547200804	HJKFTBBTLQSSOP-SSUIOBEFSA-N	408.454	2.344	30	40	HEEB	
Cc1ccsc1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	9139127	FGPKUBOZXYPNKT-GZTJUZNOSA-N	410.477	2.432	30	40	HEEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(=O)NCc1ccccc1	16711087	ABNPDRMUJWTDDE-CQSZACIVSA-N	408.414	2.110	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c(O)c1	20309827	FVLYBZOUFBIIJE-LJQANCHMSA-N	411.458	2.326	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	4082357	IABSYWJWIJHHAI-DCCLSMNISA-N	404.503	2.352	30	40	HEEB	biogenic
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cc1OC	6294702	ALJDVWXNULXVRM-GHNGSUTGSA-N	400.431	2.280	30	40	HEEB	
Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1	14186225	GFODCOAMQKWFGE-HUUCEWRRSA-N	415.471	2.104	30	40	HEEB	
N#Cc1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O	33171530	OPRZSVJLCRIRIT-UHFFFAOYSA-N	406.373	2.331	30	40	HEEB	
Cc1cc(C)n2nc(CCCNC(=O)[C@H](C)NC(=O)c3ccccc3)c(C#N)c2n1	47993959	SYQLPTQGWCDULU-INIZCTEOSA-N	404.474	2.085	30	40	HEEB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)cc1OC	226056692	RZNQKEITXLYPQW-UHFFFAOYSA-N	403.460	2.029	30	40	HEEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(O)c(OC)c2)C1=O	409141300	HMKHWNIUCCSICE-UXBLZVDNSA-N	400.172	2.084	30	40	HEEB	
Cc1cc(O)nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C#N	3264517	MYQSONWYTKUPEW-UHFFFAOYSA-N	409.471	2.496	30	40	HEEB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCCC3)ccc21	8964075	KAJYPKCEBPMHNX-JOCHJYFZSA-N	417.513	2.442	30	40	HEEB	
CSCC[C@@H](NC(C)=O)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	3117154	CECGJUSTWDQEHD-CQSZACIVSA-N	409.533	2.238	30	40	HEEB	biogenic
C=CCO[C@H]1[C@@H](O)[C@H](O)[C@@H](OCc2ccc(OC)cc2)[C@H]2OC3(CCCCC3)O[C@H]12	4100830	ZHUWNCGRUWFHCZ-YVZLVKDNSA-N	420.502	2.331	30	40	HEEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	5396689	JCHGXFVVQCSPFO-ZWDLLYHKSA-N	410.517	2.058	30	40	HEEB	
C=CCOc1ccccc1CN(C(=O)Cn1cnnn1)c1ccc2c(c1)OCCO2	7989904	ZGBHXFSXVPYKQY-UHFFFAOYSA-N	407.430	2.243	30	40	HEEB	
CN1CCc2c(C#N)c(SCCN3CCCCC3)nc(N3CCOCC3)c2C1	13728256	XLNKOGRTQCAVLG-UHFFFAOYSA-N	401.580	2.356	30	40	HEEB	
C=CCNC(=O)Cn1c(=O)c2oc3ccccc3c2n(Cc2ccc(C#N)cc2)c1=O	49402456	QATLIEUNRODBQT-UHFFFAOYSA-N	414.421	2.132	30	40	HEEB	
C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@]1(C)C(=O)C=C[C@@H]1[C@H]2C	104221589	PXHXEAQQWSRAOZ-RAUDUNPLSA-N	402.443	2.305	30	40	HEEB	
COc1c(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)nn1C	585293300	DZCUXMIFJQGJHC-IBGZPJMESA-N	404.478	2.875	30	40	HEEB	
C#CCOc1c(I)cc(CO)cc1I	34772844	UKVNUXRABQLNRI-UHFFFAOYSA-N	413.980	2.400	30	40	HEEB	
C[C@@H]1c2nc(CC(=O)NCc3ccccn3)cn2CCN1C(=O)c1cccc(C#N)c1	585097344	JCRVXHQXCJTCNU-MRXNPFEDSA-N	414.469	2.226	30	40	HEEB	
N#Cc1nccnc1N1CCC(OCC#CCN2CCN(c3ccccc3)CC2)CC1	1888930376	HFEYVEHIBLOVNS-UHFFFAOYSA-N	416.529	2.159	30	40	HEEB	
C[C@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1cccc(C#N)c1	12810833	FXAOFMFUTSFTAW-AWEZNQCLSA-N	412.446	2.073	30	40	HEEB	
COc1cccc(C(=O)/C=C2\Nc3ccc(C(=O)N4CCN(C)CC4)cc3NC2=O)c1	16189085	LUHQSYZPFVMHAG-ZHZULCJRSA-N	420.469	2.214	30	40	HEEB	
C=CCN1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2C[C@@H]2CCCO2)CC1	20140768	XNHVCGDGGSNXDX-RBUKOAKNSA-N	402.930	2.399	30	40	HEEB	
N#Cc1ccccc1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	3536443	CTCPXCVYUIATBJ-UHFFFAOYSA-N	404.419	2.075	30	40	HEEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)n(Cc2cccs2)c1C	8313300	MEZKFYHCJOHLGL-HNNXBMFYSA-N	420.560	2.144	30	40	HEEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	12311606	SKDJOXMFEGSSMT-UHFFFAOYSA-N	420.410	2.073	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2	5887695	WKAZWIFHYCLBDO-AWEZNQCLSA-N	416.275	2.411	30	40	HEEB	
N/C(CC(=O)NC1CCCCC1)=N\OC(=O)[C@@H]1CCCN1C(=O)c1cccs1	8986498	ZQRPBBAQDKNCTK-AWEZNQCLSA-N	406.508	2.007	30	40	HEEB	
C#CCOc1ccc(C(=O)N[C@@H]2CN(Cc3ccc(C(=O)O)cc3)CCC[C@H]2O)cc1	15672258	RTLHODMWPGSAKV-FGZHOGPDSA-N	422.481	2.152	30	40	HEEB	biogenic,in-vitro
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1OC	102730458	DYEQJJDGKNGZHE-WOOAAIBNSA-N	411.458	2.082	30	40	HEEB	
COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1O[C@H](C)C(=O)O	409354564	HWMLFPCOJLGASW-SNVBAGLBSA-N	417.805	2.498	30	40	HEEB	
CCOC(=O)[C@H]1/C(=N\O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1	12466940	DGWIJMWFTDFEFR-XCKUQHEASA-N	406.479	2.180	30	40	HEEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	20533585	GAWGLYNHWZHVHA-FQEVSTJZSA-N	424.453	2.303	30	40	HEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC	32504128	COWAAJJBARGXCD-DGKZKERLSA-N	412.533	2.495	30	40	HEEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ncccn5)CC4)[C@H]3[C@H]3O[C@]132	61999396	DJKXKXACTBROJG-REVDCZTESA-N	412.534	2.124	30	40	HEEB	biogenic
CN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccs2)CC1	2415661	DAIRIPIHNAQBLO-INIZCTEOSA-N	413.528	2.482	30	40	HEEB	
COc1c2c(cc3c1[C@H](C#CCOc1ccccc1C(N)=O)[N+](C)(C)CC3)OCO2	12895909	PRZSPDZDCCTWHL-KRWDZBQOSA-O	409.462	2.279	30	40	HEEB	biogenic
COCCN1C(=O)/C(=C\c2nc(C#N)c(N3C[C@H](C)O[C@H](C)C3)o2)SC1=S	15227225	WIPKLRXPCVQWBA-JAFZBNKISA-N	408.505	2.007	30	40	HEEB	
CCSc1nnc(/N=C(\O)c2cn(C[C@@H]3CCCO3)cc3c(=O)[nH]nc2-3)s1	38670634	MYVWYXXKAPTWOX-VIFPVBQESA-N	406.493	2.455	30	40	HEEB	
Oc1ccccc1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1	5518331	OBCPFDVAAVZEAV-HZHRSRAPSA-N	405.462	2.472	30	40	HEEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccco2)C[C@@H](C)O1	59522955	FMRJRJQQDUELNI-ZDDMZOBVSA-N	408.436	2.432	30	40	HEEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccncc4)c(=O)n32)cc1	408730408	QOVHVPAFSWJEFY-YWFITGJYSA-N	405.479	2.228	30	40	HEEB	
COc1ccc(S(=O)(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)cc1Cl	1889211494	ZFEKSTDIFMZYIQ-GJZGRUSLSA-N	418.906	2.372	30	40	HEEB	
COc1cc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C2=O)ccc1O	2151667	QAPFCSBTBKGCFB-ZICLHRSZSA-N	404.426	2.012	30	40	HEEB	biogenic
COc1cc2c3c(c1OC)C1(C=CC(=NNC(N)=S)C=C1)C[C@@H]3N(C(C)=O)CC2	4131660	SFZZFICMCZUFQR-ZDGMYTEDSA-N	412.515	2.106	30	40	HEEB	
Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O	29926587	PKFVBXNIPLUPNF-QGZVFWFLSA-N	416.481	2.196	30	40	HEEB	
COc1ccccc1[C@H]1/C(=C(\O)c2cccs2)C(=O)C(=O)N1CCOCCO	102893954	ZJMRFDBEKDDMKW-HVESIFNPSA-N	403.456	2.187	30	40	HEEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118917813	IXQXTLBVUAXXNT-GPWIAPAWSA-N	422.493	2.300	30	40	HEEB	
C=CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	2093554	KRSMEVWTBFVIQN-UHFFFAOYSA-N	408.451	2.340	30	40	HEEB	
C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccccc1	4815650	JWVFJCNGEMFRIN-IWIPYMOSSA-N	402.458	2.318	30	40	HEEB	
C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cn(C)c(=O)n(C)c3=O)c12	12539481	OWKWXIABBWBYAB-ZHACJKMWSA-N	403.442	2.077	30	40	HEEB	
N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CCC(N3CCCCC3)CC2)CC1	95462699	NUNWRZWWXHKREU-FQEVSTJZSA-N	415.607	2.407	30	40	HEEB	
Fc1cccnc1N1CCC(OCC#CCN2CCN(c3ccccn3)CC2)CC1	1889143334	JVSWFWOOJCCSRI-UHFFFAOYSA-N	409.509	2.427	30	40	HEEB	
CCOC(=O)C/C(=N\Nc1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OCC	16682243	WFJOLJUVPQEYAY-LICLKQGHSA-N	402.747	2.441	30	40	HEEB	
COc1ccc(CCNC(=O)C[C@H]2S/C(=N\C3CCCC3)NC2=O)cc1OC	21132085	LWDWOZQZPPCCIE-QGZVFWFLSA-N	405.520	2.283	30	40	HEEB	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c1=O	31794518	VOCYCBMXOOJXFE-UHFFFAOYSA-N	420.473	2.023	30	40	HEEB	
CC(=O)c1cccc(N/N=C2\C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)c1	1953994	FVNORXWNYZGSPG-PGMHBOJBSA-N	410.415	2.055	30	40	HEEB	
COc1cccc(N2C[C@H](C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)CC2=O)c1	12824143	SNPYWHBOQALSIO-HXUWFJFHSA-N	418.497	2.264	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1)c1ccco1	13161722	RIGUPDWDEJNTGJ-IBGZPJMESA-N	412.442	2.286	30	40	HEEB	
N#Cc1c(CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cn2ccccc12	32888334	SJPXWVPBLNRLHL-JOCHJYFZSA-N	402.454	2.437	30	40	HEEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O)[C@@H]1C[C@H]31	222307383	ZEKGQEHRWPBNLZ-KMPDWSSDSA-N	403.232	2.247	30	40	HEEB	
Cc1nc(N2CCOCC2)cc(N2CCN(c3nc4ccccc4cc3C#N)CC2)n1	1889214622	XPOSJSJGQQMMGV-UHFFFAOYSA-N	415.501	2.368	30	40	HEEB	
CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N(C)[C@@H]1CCS(=O)(=O)C1	5524557	DAVARWWTGNBBBP-SBGWBMIRSA-N	407.414	2.113	30	40	HEEB	
NC(=O)c1ccc[n+](CC(=O)Nc2ccc(Br)cc2Br)c1	9398427	YOGPBCQRKRIFLK-UHFFFAOYSA-O	414.077	2.237	30	40	HEEB	
C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccc2ccccc2c1	33395459	RUSLEEILOHQTEV-KQWNVCNZSA-N	419.489	2.144	30	40	HEEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	102611246	JATPAXKHGKXHNY-YDJIHCHBSA-N	424.453	2.147	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	13555824	AIRUWYNQFSVULX-NTVXBHBCSA-N	410.517	2.105	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCN2CCNCC2)[C@H]1c1ccccc1)c1ccc(F)cc1	27026042	ANBCVAMMLFHQKR-FQEVSTJZSA-N	409.461	2.309	30	40	HEEB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(C#N)cc1)SCC(=O)N2	31809777	XVHBGKGDPYFRMV-INIZCTEOSA-N	402.443	2.493	30	40	HEEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	169699609	HPKNHOGSUNXFFK-MENVHETRSA-N	413.426	2.201	30	40	HEEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	2131833	UHFVWQMHKKIFHV-UHFFFAOYSA-N	408.348	2.420	30	40	HEEB	
COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	13135615	SPTLSWGCVONJKD-CMQBPOAVSA-N	410.561	2.381	30	40	HEEB	
Cc1ccc(S(=O)(=O)N/N=C\C=C\C=N\NS(=O)(=O)c2ccc(C)cc2)cc1	17020019	XWPJPUFRXJFWJT-ULBSICSESA-N	420.516	2.088	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])Nc2nnnn21	22078583	ASJYBLCLIJASCG-HNNXBMFYSA-N	406.358	2.015	30	40	HEEB	
COC(=O)CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	118928253	FFSFZLHBUKCKED-MOPHRBEJSA-N	400.471	2.337	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c(OC)c1	102741748	JUAZSVVXPFUAOA-WOOAAIBNSA-N	411.458	2.082	30	40	HEEB	
COC1=C(C)C(=O)O[C@@]12C(=O)C(C)=C1CCCCN3[C@@H]([C@H]4C[C@@H](C)C(=O)O4)CC[C@]132	1857789293	SKYPPFSYUDCEQR-TWDUYNABSA-N	415.486	2.440	30	40	HEEB	
CCCCN(C(=O)[C@@H](C)Oc1ccc(C#N)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O	13004136	IBZHJQKNHLIQKS-CQSZACIVSA-N	413.478	2.001	30	40	HEEB	
Cc1ccc([C@H](NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c2cccs2)cc1	31457820	UNGRXCUKTYWLMC-FQEVSTJZSA-N	420.494	2.492	30	40	HEEB	
COc1ccc(C(=O)NCCC(=O)O/N=C(\N)c2ccc(Cl)cc2)cc1OC	35671992	PNLBFIMEKIIAJU-UHFFFAOYSA-N	405.838	2.341	30	40	HEEB	
CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](OC(=O)C(C)C)[C@@H]4[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C	95871204	LQABOBXOLJMUTM-FKELYYRSSA-N	418.530	2.022	30	40	HEEB	
COC(=O)c1ccc(/C=N/OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1	6561039	NWQRJEFWSDYUSB-ZVBGSRNCSA-N	401.444	2.112	30	40	HEEB	
N#Cc1cccnc1N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	12802573	DOUDAFKFOQGECN-UHFFFAOYSA-N	407.293	2.227	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2	102570700	AIRUWYNQFSVULX-FXWGAUBHSA-N	410.517	2.105	30	40	HEEB	
C[C@H]1c2nc(CC(=O)NCc3ccccn3)cn2CCN1C(=O)c1cccc(C#N)c1	585097343	JCRVXHQXCJTCNU-INIZCTEOSA-N	414.469	2.226	30	40	HEEB	
C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1cccnc1	14124540	RTYYBZIAUOWKAG-UHFFFAOYSA-N	400.489	2.417	30	40	HEEB	
C[C@@]1(CCc2ccccc2)NC(=O)N(/N=C(\O)c2cc(N3CCOCC3)ccn2)C1=O	23994692	AOBXKIXMBXYIMC-QFIPXVFZSA-N	423.473	2.081	30	40	HEEB	
C#CCOc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409405067	GCQSAVILKWDIDQ-DFEHZGFQSA-N	409.398	2.147	30	40	HEEB	
Cc1nn(CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c(=O)c(C#N)c1C	7385598	UYCNMDNDBGOSMD-OAQYLSRUSA-N	410.474	2.407	30	40	HEEB	
Cc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	11907338	NOHCCZBMCZDSOR-VVWDJWGFSA-N	410.517	2.160	30	40	HEEB	
N#Cc1cc([N+](=O)[O-])cnc1N1CCN(S(=O)(=O)c2ccccc2Cl)CC1	32806345	JIUBETPWOWWXHH-UHFFFAOYSA-N	407.839	2.026	30	40	HEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@]2(C#N)[C@]3(C(=O)Nc4ccc(C)cc43)[C@@]12C#N	101120509	RWNJFOWOBIJSQK-UFYCRDLUSA-N	419.445	2.068	30	40	HEEB	
COc1ccc(Cl)cc1N1/C(=N/C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@H]21	5202904	ILONDJTYOVKLNW-JSYSADPWSA-N	400.909	2.360	30	40	HEEB	
C=C(C)CN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C	8704312	OZPKVUWATNIDDF-AWEZNQCLSA-N	410.453	2.417	30	40	HEEB	
CC(C)OCCNC(=O)c1csc(Nc2nccc([C@H]3CCCN3CC#N)n2)n1	585294075	NMTZDTXKHXCYPL-MRXNPFEDSA-N	415.523	2.492	30	40	HEEB	
N#CC1(C(=O)N2CCC3(CCCn4c(C(=O)NCC5CC5)nnc43)CC2)CCCC1	1565554996	NHWUPSKQRGEKFE-UHFFFAOYSA-N	410.522	2.156	30	40	HEEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1ccc(O)c(O)c1	12571785	YVEPFCFCOUFIKZ-WOJGMQOQSA-N	406.420	2.237	30	40	HEEB	
COc1cc(Br)cc(/C=C2/N/C(=N\C(C)=O)SC2=O)c1OC(C)=O	16138760	AIDXGKCSJNWZEJ-VZUCSPMQSA-N	413.249	2.489	30	40	HEEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@]23C(=O)N(C)c2ccccc23)cc1	24193080	BFZUVFUTSZCQMN-DEOSSOPVSA-N	419.481	2.266	30	40	HEEB	
COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3C)c1	44973949	KVTFRBAGMBWZTA-MRXNPFEDSA-N	411.458	2.291	30	40	HEEB	
N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1	2284748	LURXONOAEQVTAK-SFHVURJKSA-N	401.470	2.432	30	40	HEEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	5305609	OGIDRBSEXLGHBH-AMHNQIPVSA-N	409.316	2.241	30	40	HEEB	
CO[C@@]12CC(O)=C(C(C)=O)C(=O)[C@]1(C)c1c(OC(C)=O)c(C)c(O)c(C(C)=O)c1O2	5503776	KBKNORJSWVHMCU-LEWJYISDSA-N	418.398	2.195	30	40	HEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)NCC)c1	10008914	VTBRPMMEPJIZSW-UHFFFAOYSA-N	417.487	2.162	30	40	HEEB	
CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)N(C)CCC#N	11766454	CNJSQUGPMBPBRY-INIZCTEOSA-N	424.295	2.119	30	40	HEEB	
O=C(NC[C@H]1Cc2ccccc2O1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	58341916	WXUHYQBLEBZPOL-MRXNPFEDSA-N	414.487	2.282	30	40	HEEB	
COc1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316299	FKEMSVVLGAYSFN-JFYLHOEJSA-N	400.909	2.360	30	40	HEEB	
Cc1cnc(CNC(=O)c2cn3c(n2)[C@@H](C)N(C(=O)c2cccc(C#N)c2)CC3)cn1	585096599	VKBBPQFEMRYHTM-OAHLLOKOSA-N	415.457	2.000	30	40	HEEB	
C=CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21	4166300	LDDKBWHDLQAQPC-HSZRJFAPSA-N	408.454	2.474	30	40	HEEB	
COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)/N=C(/C)O)cc2)cc([N+](=O)[O-])c1	9659765	LMDXGVJHNXPGSJ-UHFFFAOYSA-N	421.387	2.299	30	40	HEEB	
C=CCn1c(SCc2nnc(-c3ccco3)o2)nnc1[C@H]1CCS(=O)(=O)C1	12569525	OIBGSLTWGQJISG-NSHDSACASA-N	407.477	2.302	30	40	HEEB	
C=CCN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(C)c(C)c1	14201375	MOTIRSODVVFNFA-UHFFFAOYSA-N	401.488	2.218	30	40	HEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507740	WQIUNWBNWWKYDV-HZXHBTMASA-N	410.517	2.203	30	40	HEEB	
CCNC(=S)N/N=C/c1cc(OCC)c(OCC(=O)OC)cc1Br	33740230	UFICKJOBPRSPEX-QGMBQPNBSA-N	418.313	2.218	30	40	HEEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@H](C3CCCCC3)C2)cc1	95939149	BCNYKHLXVQTKCG-IBGZPJMESA-N	405.520	2.300	30	40	HEEB	
COC(=O)C[C@@H](c1ccncc1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804434	WDRPUHPOYABZIC-HZGBGQKMSA-N	410.426	2.231	30	40	HEEB	
COc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1	4600548	LNQOPNZJSZRTBH-INIZCTEOSA-N	401.422	2.258	30	40	HEEB	biogenic
Cc1cc(C(F)(F)F)n2ncc(/C(N)=N/OC(=O)c3ccc([N+](=O)[O-])cc3)c2n1	13644955	NSIBRVJOQUOGMM-UHFFFAOYSA-N	408.296	2.442	30	40	HEEB	
O=C(NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1)c1cscn1	19291922	OUOSBDXBLCSWFP-UHFFFAOYSA-N	424.526	2.495	30	40	HEEB	
C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)N1CCNC1=O	32774384	DOJFRQQSUZGMGY-LBPRGKRZSA-N	405.455	2.215	30	40	HEEB	
CCCCOc1cccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310526	VTAGUGHECZCXPU-WMEZAZGNSA-N	412.533	2.113	30	40	HEEB	
CCC(=O)N1CCC[C@H](C(=O)OCCC#Cc2ccc(CN3CCOCC3)cc2)C1	89941664	SMIPSCFAMZPPJQ-QFIPXVFZSA-N	412.530	2.452	30	40	HEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1	102706653	ZULPEKOKCHCSDP-NHFXJNLRSA-N	407.470	2.144	30	40	HEEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1F)S(C)(=O)=O	220086153	HRPVLWSEDGEZJJ-UHFFFAOYSA-N	423.441	2.285	30	40	HEEB	
N#Cc1ccc(CN2CCCN(C(=O)CCSc3ncnc4[nH]cnc34)CC2)cc1	1135836195	GMVFULGFZBGOGA-UHFFFAOYSA-N	421.530	2.441	30	40	HEEB	
COc1ccccc1[C@@H]1C2=C(Nc3c1c(=O)n(C)c(=O)n3C)c1ccccc1C2=O	3646296	DKWUETYWXNTKAB-MRXNPFEDSA-N	401.422	2.258	30	40	HEEB	
C=C(C)C[C@@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]12O3	4046834	YVNOQYLCFXZBIS-NXOMJONSSA-N	413.470	2.448	30	40	HEEB	biogenic
CCNC(=S)N/N=C/c1cc(OC)c(OCC(=O)OCC)cc1Br	6349338	BQSXQUNVBRJNOV-QGMBQPNBSA-N	418.313	2.218	30	40	HEEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)o1	20219251	SBZVSXCOWOHGNI-IBGZPJMESA-N	412.442	2.499	30	40	HEEB	
Cc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)C(C)C)CC3)C(=O)C2)cc1	100424465	YTTMYLVUPGPGLX-UHFFFAOYSA-N	411.546	2.284	30	40	HEEB	
COc1ccc(Cl)cc1N1/C(=N/C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@@H]21	5202917	ILONDJTYOVKLNW-RPHIFESESA-N	400.909	2.360	30	40	HEEB	
COCCn1nnnc1[C@H](c1cccc(C#N)c1)N1CCN(c2ccccc2F)CC1	26439011	PYQZLPLJATZMDQ-NRFANRHFSA-N	421.480	2.242	30	40	HEEB	
COc1cc(C(=O)OCc2ccc(C#N)cc2)ccc1OCC(=O)N1CCOCC1	5325671	JRXUBWKMOPIMKR-UHFFFAOYSA-N	410.426	2.161	30	40	HEEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1	13042346	ANENQUQGRUHWLZ-UHFFFAOYSA-N	415.443	2.236	30	40	HEEB	
COc1ccc(NC(=O)CSc2sc3c(O)nc(=O)[nH]c3c2C#N)cc1OC	13568744	DKJFMGADYPIFIX-UHFFFAOYSA-N	418.456	2.310	30	40	HEEB	
C#CCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21	5117126	MOUOENCRJFSTGP-XMMPIXPASA-N	420.465	2.311	30	40	HEEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	35355415	FDDDVCFGRZEEQC-QGZVFWFLSA-N	412.515	2.033	30	40	HEEB	
Cc1cn2nc(OCC3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)ccc2n1	1888918146	INOSWTSHGZZCCU-UHFFFAOYSA-N	411.487	2.389	30	40	HEEB	
C=C[C@H](C)n1c(=O)c2c(nc3n(-c4ccc(C(=O)OCC)cc4)c(C)cn23)n(C)c1=O	5076243	RXNOLHQMEVNAOB-ZDUSSCGKSA-N	421.457	2.371	30	40	HEEB	
COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	5341735	NCRUEMQVGGFUTO-YEHYNYCHSA-N	412.533	2.351	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(OC)c(OC)c2)Nc2nnnn21	13132476	YKOUOUURKCEEMA-QGZVFWFLSA-N	421.413	2.124	30	40	HEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N2)c2ccccc2C1=O	13307081	NLZJMHPHPNUICC-OAHLLOKOSA-N	416.393	2.157	30	40	HEEB	
CN1CCN(c2ccc(N3CC(=O)C(c4nc5ccccc5n4C)=C3N)cc2)CC1	15859748	XXIDKMNQAINUDC-UHFFFAOYSA-N	402.502	2.042	30	40	HEEB	
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN(C)C)Cc1cccc(C#N)c1	65975205	OSXUFPCWUOUQAK-UHFFFAOYSA-N	418.475	2.228	30	40	HEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)cc1OC	102486947	YVMYQBJEHXINQZ-YDJIHCHBSA-N	424.453	2.262	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)[C@H]1CCCO1	105348292	NPHLZQYLUFJOGH-WXRBZQCMSA-N	418.899	2.260	30	40	HEEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1	13692467	LOBYLCAMPLOWHA-GOSISDBHSA-N	406.446	2.287	30	40	HEEB	
CC(C)Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(CC#N)nc12	45943557	WFFWWUNMOMYEMO-UHFFFAOYSA-N	422.489	2.053	30	40	HEEB	
CS[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716429	PLMYWWATJWLMHU-BFUOFWGJSA-N	420.443	2.259	30	40	HEEB	
CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@@H]3c2ccc(C#N)cc2)cc1	101483063	IKRWXNOKULEUCE-HBMCJLEFSA-N	402.454	2.493	30	40	HEEB	
CN(C)S(=O)(=O)c1cccc(NC(=S)N(CCC#N)Cc2cccnc2)c1	5693587	MIOWRHLJKGSEKY-UHFFFAOYSA-N	403.533	2.445	30	40	HEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3cccs3)CC2)c1	21929989	QDBFDAALXJATFT-UHFFFAOYSA-N	405.545	2.170	30	40	HEEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2	44973978	KZNQCMKIKZPKJU-INIZCTEOSA-N	409.442	2.486	30	40	HEEB	
N#Cc1nccnc1N1CCC(CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)CC1	206607763	BBAJQECIEMSIEI-UHFFFAOYSA-N	416.844	2.112	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	253499845	PLBHSZGDDKCEHR-NYGDBNFPSA-N	416.514	2.374	30	40	HEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	2049238470	YMEARCSRSRFMKW-SBKCHCFVSA-N	404.503	2.497	30	40	HEEB	
CC(C)C(=O)N1CCC(=NO[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)CC1	12527552	YGPQKYGQFFNYKC-SFHVURJKSA-N	400.523	2.375	30	40	HEEB	
FC(F)Oc1ccc(/C=N/NC(=S)NCCN2CCOCC2)c(OC(F)F)c1	12618082	YSEHYBGQJZTXSX-LSHDLFTRSA-N	424.420	2.020	30	40	HEEB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C#N)CC2)c1	89624001	IVWAJCGRDFFMNU-UHFFFAOYSA-N	413.499	2.087	30	40	HEEB	
CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	169298214	WBGKWQHBNHJJPZ-FMMHDLPZSA-N	416.514	2.327	30	40	HEEB	
C[C@H](O)C(=O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@H]12	253389191	AEKOKNWQDFKVGO-KCSHAIOQSA-N	418.486	2.021	30	40	HEEB	biogenic,in-vitro
Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1	3315248	ZCNGINLQLYMHOX-UHFFFAOYSA-N	422.441	2.101	30	40	HEEB	
C=CCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(Br)ccc21	8843714	OUUZMRMXKVFKKH-INIZCTEOSA-N	423.292	2.137	30	40	HEEB	
COC(=O)c1cc(/N=C(\O)C[C@H]2N[C@H]3CCCC[C@@H]3N=C2O)cc(C(=O)OC)c1	82056154	YGZSNFKLHOULJN-HRCADAONSA-N	403.435	2.477	30	40	HEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1ccc(O)cc1)n2Cc1ccccc1Cl	96306578	RXBULKRMSIKJJF-YVNNLAQVSA-N	424.848	2.277	30	40	HEEB	
Nc1nc(N2CCOCC2)nc2c1[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2	20635576	BISCDGHRDCPEQX-INIZCTEOSA-N	422.445	2.368	30	40	HEEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507730	QRMDVCMMPGMPPC-QNCGUBEYSA-N	410.517	2.058	30	40	HEEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)ccc1OCC#N	409217114	RWEFADWTPWDECL-SXGWCWSVSA-N	403.460	2.406	30	40	HEEB	
CC(=N/NS(=O)(=O)c1ccc(C)cc1)/C(C)=N/NS(=O)(=O)c1ccc(C)cc1	16928529	SQLSELILXSFDIW-VBGLAJCLSA-N	422.532	2.312	30	40	HEEB	
Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCNCC2)cc1	19359870	HXQAXDASIMATJC-OAQYLSRUSA-N	405.498	2.479	30	40	HEEB	
C=C1[C@@H]2CN(CCO[P@](=O)(O)OC[C@@H](O)CO)C[C@H]3[C@@H]2[C@@H](C(C)C)CC[C@@]13C	31161616	FMUUEXPZVSOMDJ-APNJTCTJSA-N	417.483	2.280	30	40	HEEB	biogenic,in-vitro
C=CCN1C(=O)C(=O)N(CC(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)C1=O	58439064	QQJSBPOEGXJYIM-UHFFFAOYSA-N	402.407	2.173	30	40	HEEB	
CC(C)n1c(N/N=C\c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	59365013	PHKBZMXVIJFRAE-LSCVHKIXSA-N	405.256	2.213	30	40	HEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)C1CC1	101075778	OBISCSJIDFQQOQ-YXEAAEFPSA-N	415.334	2.461	30	40	HEEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN(C)C)c1	102751294	XCMAAYREKGNMBC-WOOAAIBNSA-N	412.490	2.409	30	40	HEEB	
CC(=O)OC[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118917811	VUUVQSSKKHJUHI-CGDAUVCTSA-N	406.519	2.144	30	40	HEEB	in-vitro
CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)c2ccco2)CC1	2212925	AMGXSZXQIQSTQI-OAHLLOKOSA-N	419.441	2.355	30	40	HEEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(I)o1)[C@H]1C=C[C@@H]2C12CC2	4380599	IGDMRORWPZKYBQ-NSASGNGKSA-N	408.195	2.415	30	40	HEEB	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)NC1(C#N)CCCC1	5170042	OIHPVCQRIQQAAM-SFHVURJKSA-N	401.463	2.433	30	40	HEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1cccc([N+](=O)[O-])c1	6787117	SVQACIKQBFBAJH-SELCWUDQSA-N	410.430	2.363	30	40	HEEB	
CCCCOc1cccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310530	VTAGUGHECZCXPU-RGEMVIMISA-N	412.533	2.113	30	40	HEEB	
COc1nc(N/N=C/c2ccc(-c3ccccc3C(=O)O)o2)nc(N2CCOCC2)n1	408718207	ATHKHHZJJDABMA-CIAFOILYSA-N	424.417	2.121	30	40	HEEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCC(=O)O)S1	409082222	RUTACLRHDUUBOK-UVTDQMKNSA-N	419.455	2.498	30	40	HEEB	
CCCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	12551604	WERAEEFLDWCQEN-GIJQJNRQSA-N	405.256	2.042	30	40	HEEB	
N#Cc1cc([N+](=O)[O-])cn(CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c1=O	31757935	LGENQEKJAAWFQR-UHFFFAOYSA-N	404.386	2.330	30	40	HEEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	58163366	UFHQBRXIFLRUHZ-OAHLLOKOSA-N	416.478	2.031	30	40	HEEB	
C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(F)cc2)c1=N	101062788	SPZFEJPJQZMTNT-UHFFFAOYSA-N	403.417	2.232	30	40	HEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101304577	KKOPDIIOAFGKME-DGKZKERLSA-N	412.533	2.351	30	40	HEEB	
Cc1c(/C=C2\SC(=S)N(C)C2=O)c(N2C[C@H](C)O[C@@H](C)C2)n(C)c(=O)c1C#N	5053377	RHAYCDSEXSEREG-RVCWJPEXSA-N	418.544	2.010	30	40	HEEB	
CNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)c1	8186459	DVDXISAMIUFSPM-OAHLLOKOSA-N	415.471	2.087	30	40	HEEB	
COc1cc(Br)cc(/C=N/Nc2cn[nH]c(=O)c2Br)c1O	11990319	SMLBYTKOFZRFBH-SYZQJQIISA-N	418.045	2.455	30	40	HEEB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C#N)cc2)cc1	6638345	VFPDDQXIZUKYLM-CQSZACIVSA-N	415.471	2.429	30	40	HEEB	
C=CCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc3ccccc23)c(=O)n1C	8725109	NDUJCNRVDVMAPB-UHFFFAOYSA-N	414.469	2.480	30	40	HEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)c(OC)c1	13718687	VUWXHBHQXPFFFG-SFHVURJKSA-N	400.431	2.437	30	40	HEEB	
COC(=O)Cn1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc2ccccc2c1=O	14248844	MBFVELJXVAHVKZ-XCLFUZPHSA-N	416.503	2.105	30	40	HEEB	
Cc1c(N/N=C2/C(=O)N(c3ccccc3)C(=O)N=C2O)c(=O)n(-c2ccccc2)n1C	17056559	CWCKGKCVPOGAFR-JJIBRWJFSA-N	418.413	2.376	30	40	HEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3cccs3)no2)c1	31630959	KSWSDPMZOSCNSC-UHFFFAOYSA-N	403.441	2.067	30	40	HEEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C1=O	408534918	MWUFTBCPTNXLLY-MEDZGJRSSA-N	400.391	2.189	30	40	HEEB	
N#Cc1cc(NCc2cccc(CN3CCC[C@@H](C(N)=O)C3)c2)cc(N)c1[N+](=O)[O-]	575335962	VIVJILLDQFXVDP-MRXNPFEDSA-N	408.462	2.358	30	40	HEEB	
CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1	10601409	DCFMBSYCBPWDBB-ZDUSSCGKSA-N	401.444	2.040	30	40	HEEB	
Cn1c(N2C[C@H]3CN(S(=O)(=O)c4ccc(C#N)cc4)C[C@@H]3C2)nc2ccccc21	1888974327	UCWDMRZSLGKSFQ-IRXDYDNUSA-N	407.499	2.202	30	40	HEEB	
CCOC(=O)N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)CC1	20609791	JDADABNDMOLKDD-VZMCSVCESA-N	406.523	2.286	30	40	HEEB	biogenic
O=[N+]([O-])c1ccc(N2CCCC2)c(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1	21345426	KYRQOSGNCDYILQ-WSDLNYQXSA-N	415.429	2.407	30	40	HEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	32506942	DLNRRRRBXSYGIY-DGKZKERLSA-N	412.533	2.495	30	40	HEEB	
N/C(CN1CCN(c2ccccc2)CC1)=N\OCC(=O)NCc1ccc(Cl)cc1	40149497	DGLCKPUNCXSIDP-UHFFFAOYSA-N	415.925	2.067	30	40	HEEB	
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1	2274216	NGBVENJXVZRGIZ-INIZCTEOSA-N	424.505	2.432	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)cc1OC	6294699	ALJDVWXNULXVRM-SELCWUDQSA-N	400.431	2.280	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)C1CC1	8995188	HLXYXWUBZSTMIV-TWWIOWFMSA-N	415.334	2.461	30	40	HEEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCOCC4)o3)cc2)CC1	12421226	AOBJDSCSHAOKKT-UHFFFAOYSA-N	416.503	2.470	30	40	HEEB	
COC(=O)C(C(=O)CSc1nnc(-c2ccncc2)n1C)=C1Nc2ccccc2N1	32945201	JSSAMSMWLCSNDU-UHFFFAOYSA-N	422.470	2.461	30	40	HEEB	
CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C#N)cc4)N4CCCN4[C@H]3C2=O)cc1	102954283	IKRWXNOKULEUCE-PWRODBHTSA-N	402.454	2.493	30	40	HEEB	
CC(=O)N1CCN(CC#CCOC2CCN(c3nc4ccccc4s3)CC2)CC1	1889151909	GKEBXDLJHPQNGE-UHFFFAOYSA-N	412.559	2.449	30	40	HEEB	
COc1cc(/C=N/N=C2\S[C@@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)ccc1O	4159203	JTEXOMRXEJFSAL-LXPLJANVSA-N	415.427	2.420	30	40	HEEB	
COc1ccccc1NC(=O)c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1	6918236	FJRXYNGILRIARE-RDJZCZTQSA-N	417.512	2.437	30	40	HEEB	
Cc1oc(-c2nc(C#N)c(N3CCOCC3)o2)cc1S(=O)(=O)N1CCCCC1	40284305	KYZBTFHLVNRNKV-UHFFFAOYSA-N	406.464	2.126	30	40	HEEB	
C=CCN1CCN(C(=O)CNC(C)=O)[C@H](Cc2cccc(-c3ccccc3)c2)C1=O	257211542	BZHPLPKCVBLECA-JOCHJYFZSA-N	405.498	2.258	30	40	HEEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1	3959060	UQFWGXFEIQDSSJ-INIZCTEOSA-N	423.469	2.368	30	40	HEEB	
C=CCN1/C(=N/C(=O)Cc2c(F)cccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21	5267034	HBOUIFAPXPJQTM-LMPADWOJSA-N	402.900	2.305	30	40	HEEB	
COc1nccnc1NS(=O)(=O)c1ccc(N/C=C/C(=O)c2cccnc2)cc1	5795969	CGTKWXXWJNBCMD-CSKARUKUSA-N	411.443	2.490	30	40	HEEB	
N#Cc1ccc(OCCSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1	10094585	CIMZKSLFWAJOGC-UHFFFAOYSA-N	405.501	2.145	30	40	HEEB	
CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)ccc1Cl	12760024	GJRNDUISAYOONS-NSHDSACASA-N	421.862	2.304	30	40	HEEB	
CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1Cl	12850032	SJVRVCODESNYMR-LLVKDONJSA-N	421.862	2.304	30	40	HEEB	
O=C(ONC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NOC(=O)c1ccccc1)c1ccccc1	16990249	GHODQHWTFMVZTK-QGFMHUBQSA-N	420.421	2.201	30	40	HEEB	
N#Cc1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(F)cc32)cc1	49004030	MBVFRPXDJYMBHH-UHFFFAOYSA-N	413.430	2.323	30	40	HEEB	
CCOC(=O)[C@H]1[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)OCC)/C(=N\O)C[C@]1(C)O	100885126	ZNVQSMZKLSSQDP-KFTIKUDRSA-N	423.462	2.131	30	40	HEEB	
C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)s1	225287478	UGFCXHVTVGYNNH-UHFFFAOYSA-N	406.540	2.063	30	40	HEEB	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12	4083577	OOZLNSVJBRRYGS-GSTOSZRSSA-N	416.514	2.374	30	40	HEEB	biogenic
N#Cc1c2n(c(=O)n(CC(=O)Nc3ccccc3Oc3ccccc3)c1=O)CCC2	8314831	KJNBWYOLASRJRO-UHFFFAOYSA-N	402.410	2.259	30	40	HEEB	
CCOC(=O)c1c(NC(=O)C[n+]2cccc(C)c2)sc(C(=O)OCCOC)c1C	3398180	SRYXGIKQJJUEGG-UHFFFAOYSA-O	421.495	2.271	30	40	HEEB	
COC(=O)[C@@]1(CC(=O)c2cc(Cl)ccc2Cl)N=C(S)NC(=O)[C@@H]1C#N	6384929	VQCYNLLMUDGJHG-VFZGTOFNSA-N	400.243	2.033	30	40	HEEB	
C/C(=N\NC(=S)NC[C@@H]1CCCO1)c1ccc(OCC(=O)N2CCCC2)cc1	6685385	MOLDOYUKUHDDRE-LUJYGJGBSA-N	404.536	2.055	30	40	HEEB	
COc1ccc([C@H]2CC(=O)Nc3sc(=N)c4c(N)c(C#N)c(N)nc4c32)cc1OC	13122003	DGBHQVQZJNSRNC-SECBINFHSA-N	422.470	2.303	30	40	HEEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(I)o1)[C@@H]1C[C@@H]31	408919316	WICDRSNPKSDZHG-FMTAVQCISA-N	408.195	2.271	30	40	HEEB	
COc1cc(C#N)ccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1	9437873	FXJHWXDRTIVNFJ-UHFFFAOYSA-N	403.460	2.143	30	40	HEEB	
CN(C)S(=O)(=O)c1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1	12946355	NGPWIWSEIDGEOA-UHFFFAOYSA-N	413.503	2.059	30	40	HEEB	
Cc1cc(C)c(C#N)c(SCC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)n1	36646129	OCEVTAYITZWUEI-UHFFFAOYSA-N	421.486	2.040	30	40	HEEB	
C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c1	47194455	KORKFRMRSINTLE-UHFFFAOYSA-N	403.438	2.028	30	40	HEEB	
C=CCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n1C	10368646	WZDDFXQSXNVCDG-UHFFFAOYSA-N	416.844	2.119	30	40	HEEB	
CCCCc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	11907360	MLRGMWLXNGUCAH-HCKAZOGZSA-N	424.544	2.495	30	40	HEEB	
CC(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	19117518	WXBOVYMXTAKCCN-JOCHJYFZSA-N	419.529	2.403	30	40	HEEB	
C=C1[C@@H]2CN(CCO[P@@](=O)(O)OC[C@H](O)CO)C[C@H]3[C@@H]2[C@@H](C(C)C)CC[C@@]13C	35457387	FMUUEXPZVSOMDJ-JWLCQNFESA-N	417.483	2.280	30	40	HEEB	biogenic,in-vitro
C=C(C)CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1	36370521	RYUHJRDIFUIRCS-UHFFFAOYSA-N	410.495	2.344	30	40	HEEB	
COc1nc(Cl)cc(N/C(O)=N/S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1	4016995	DSNXWXXMHAPZCM-UHFFFAOYSA-N	422.206	2.415	30	40	HEEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)nc(N)c32)cc1O	20673801	YSGWLKFSUDOLGL-KRWDZBQOSA-N	423.473	2.174	30	40	HEEB	
C/C(=N\N=C(N)N)[C@@H](CN(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	31841628	BTUNDGVYJMCZIF-SIMNUJOZSA-N	421.501	2.458	30	40	HEEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@H](CC(=O)Nc2cccc(SC)c2)N1	71279799	TWBDEMVVPYNSEP-GKXUUXLPSA-N	411.487	2.224	30	40	HEEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(I)o1	408919319	WICDRSNPKSDZHG-LRYQHZMXSA-N	408.195	2.271	30	40	HEEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC	9926803	QUSMMRWVMLDANT-QGZVFWFLSA-N	410.470	2.295	30	40	HEEB	
N#Cc1cn(C2CC2)c(=O)n(C[C@H](O)COc2ccc(Oc3ccccc3)cc2)c1=O	12985670	NZSOIYFVSCEYMM-SFHVURJKSA-N	419.437	2.449	30	40	HEEB	
COc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)nn1	408532667	ISWPEUJECHITIE-LLVKDONJSA-N	407.308	2.106	30	40	HEEB	
C=C(C)CN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C	8706143	SQOJORZOGFAORD-AWEZNQCLSA-N	410.453	2.417	30	40	HEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	9359600	ACSONINHPJMHJX-LJQANCHMSA-N	411.410	2.388	30	40	HEEB	
O=C(CN1CCN(C/C(O)=N/c2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1	20767109	AHRJZNZFSBOQKY-UHFFFAOYSA-N	414.437	2.399	30	40	HEEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)nn2)cc1	77197120	BKIXLXBPCYJIEK-UHFFFAOYSA-N	414.447	2.197	30	40	HEEB	
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)N4CC(F)(F)C4)cs3)n2)C1	585293432	HGQXQTHOFNDTRV-LBPRGKRZSA-N	419.461	2.471	30	40	HEEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	6658868	XWRRBLYOSOBOPC-ZGNYSXHWSA-N	403.407	2.220	30	40	HEEB	
N#Cc1cccnc1N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12811914	UQVMBLSQBLBWTC-UHFFFAOYSA-N	407.293	2.227	30	40	HEEB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc2c(c1)OCCO2	14399532	SBGWZLDSRJFVEO-UHFFFAOYSA-N	415.471	2.319	30	40	HEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	36638753	INIVPURONRASFF-FXWGAUBHSA-N	410.517	2.058	30	40	HEEB	
O=C1C=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2C1=O	102959371	GUYVGEWCKMLWDM-UHFFFAOYSA-N	406.423	2.496	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)[C@H]1CCCO1	105348363	DYTHVPBTNIIRJX-IFMMWNIESA-N	400.909	2.120	30	40	HEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1cccc(OC)c1	169708902	KEOWLTUSCBVXFY-YXTQBTIXSA-N	402.443	2.193	30	40	HEEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O	409361158	QKQAGACSWJLEDN-UHFFFAOYSA-N	405.164	2.361	30	40	HEEB	
COc1cc(N(C2CC2)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)ncn1	1775975250	DVQGMECRRHBZIF-UHFFFAOYSA-N	413.503	2.179	30	40	HEEB	
Cc1ccc(C)c(NC(=O)/C(=N/N)[C@@H](c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1	17216164	KKBXQEBGPSKLCL-ZDSQJECRSA-N	423.389	2.426	30	40	HEEB	
Cn1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c2ccccc21	59514378	RCBAFOZPKVDRPH-HYARGMPZSA-N	406.494	2.246	30	40	HEEB	
C#CCN1CCCC[C@H]1C(=O)N1CCC(OCCCNC(=O)OC(C)(C)C)CC1	79013574	QQKKNYUSATXKQE-IBGZPJMESA-N	407.555	2.397	30	40	HEEB	
CCCSC/C(O)=N/S(=O)(=O)c1ccc(CCNS(=O)(=O)CC)s1	95456182	SUPXXSIVCNQBPB-UHFFFAOYSA-N	414.596	2.018	30	40	HEEB	
N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCC(N3CCCCC3)CC2)CC1	95462698	NUNWRZWWXHKREU-HXUWFJFHSA-N	415.607	2.407	30	40	HEEB	
N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCN(CCc2ccccn2)CC1	96346230	VXGPEJXNWZSRNN-UHFFFAOYSA-N	423.498	2.157	30	40	HEEB	
COC(=O)C(OC)(OC)[C@@H](c1ccccc1)[C@@H](C#N)S(=O)(=O)c1ccccc1	4568245	LYTRYNVUFFFQFT-MSOLQXFVSA-N	403.456	2.298	30	40	HEEB	
Cc1cccc2nc(CNC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)n(C)c12	84230020	INKHAJGOZWZOIO-UHFFFAOYSA-N	411.487	2.004	30	40	HEEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)nn(C)c2C)C(=O)C(=O)N1CCN(C)C	102748040	NERGUCRQURIBHF-LFVOPCPISA-N	412.490	2.029	30	40	HEEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cnccn1	2264407	NPKHTHNURIABNZ-UHFFFAOYSA-N	410.459	2.439	30	40	HEEB	
COCCCn1cc(C#N)c(=O)n(Cc2ncc(C(F)(F)F)cc2Cl)c1=O	3116896	MSDWLFFUJVTADA-UHFFFAOYSA-N	402.760	2.034	30	40	HEEB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)Nc1ccccc1C#N	3355972	QYGSIUCDSHSMLE-UHFFFAOYSA-N	416.459	2.232	30	40	HEEB	
FC(F)(F)c1nn(CN2CCOCC2)c(=S)n1/N=C\c1ccc2c(c1)OCO2	4293638	KNZHVBRUSYUQCC-ZBKNUEDVSA-N	415.397	2.333	30	40	HEEB	
CCCN(CCC)[P+](Nc1n[nH]c(=O)[nH]c1=O)(N(C)C)N(CCC)CCC	5071731	KKTZSYYWSQAPBV-UHFFFAOYSA-O	402.504	2.353	30	40	HEEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(C(=O)O)cc1)c1c([nH]c(=O)[nH]c1=O)N2	18200426	DOXRGRFTMPVVJG-WBMJQRKESA-N	419.393	2.313	30	40	HEEB	
N#Cc1c(SCC(=O)NCCc2ccc(F)cc2)sc2c(=O)[nH]c(O)nc12	4987714	MIWNSXDSVNXZHK-UHFFFAOYSA-N	404.448	2.152	30	40	HEEB	
COc1ccc([N+](=O)[O-])cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	9310231	SHGOEJSXZIGLQK-DEDYPNTBSA-N	412.454	2.435	30	40	HEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1	10546975	SLTVOXZWZRBEIZ-KRWDZBQOSA-N	422.510	2.494	30	40	HEEB	
C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O	13164026	QFEFWUJORLFLRT-JOCHJYFZSA-N	420.425	2.125	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)[C@@H]1CCCO1	15894551	NPHLZQYLUFJOGH-ABOIIOPRSA-N	418.899	2.260	30	40	HEEB	
CCc1ccccc1NC(=O)CN1CCN(C(=O)COc2ccccc2C#N)CC1	35436168	HJOLRJFPDSXDSL-UHFFFAOYSA-N	406.486	2.282	30	40	HEEB	
Cn1cc(-c2cnc(OC3CCN(c4nc5c(cc4C#N)COCC5)CC3)nc2)cn1	1889197937	VRYRFAWETZFTFP-UHFFFAOYSA-N	417.473	2.264	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	5516376	JKQLJCUTVNOPRJ-VLCBPTRESA-N	416.908	2.196	30	40	HEEB	
CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)NC1(C#N)CCCC1	5538628	ZBQAHMATERIIEU-UHFFFAOYSA-N	404.540	2.245	30	40	HEEB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1	22807702	UCQDPMABDKJKAB-GOSISDBHSA-N	417.513	2.440	30	40	HEEB	
N#C/C(=N\Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccn1	5559702	YOZVTEPMSKCUNQ-CJLVFECKSA-N	405.867	2.096	30	40	HEEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@@H](CC(=O)Nc2ccc(F)c(Cl)c2)N1	71284717	NMLNWTZARSLBGL-WPZNHYQYSA-N	417.828	2.294	30	40	HEEB	
CC1=C[C@@H]2[C@@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)C(C)C)C[C@@H](C)[C@@]23O)C1=O	103875877	QSTFRCUXCBXJAW-YLENUYOQSA-N	418.530	2.166	30	40	HEEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCC)cc1	4291690	RWAVHVYYRSSDAB-QGZVFWFLSA-N	411.458	2.043	30	40	HEEB	
COC(=O)[C@]1([C@H](C(=O)c2ccccc2)c2ccccc2)N=C(S)NC(=O)[C@H]1C#N	6385069	CXYWXJGJEYOAPJ-XFQAVAEZSA-N	407.451	2.120	30	40	HEEB	
COCCNc1nc(N2CCOCC2)c2c(c1C#N)CCN(Cc1ccccc1)C2	13813888	LHRUXWNROSHCAB-UHFFFAOYSA-N	407.518	2.406	30	40	HEEB	
C#CCN(c1nccs1)S(=O)(=O)c1ccc(NS(=O)(=O)CCC)c(F)c1	95448010	GOGCSJHDSADCAD-UHFFFAOYSA-N	417.509	2.262	30	40	HEEB	
Cc1c(NC(=S)N/N=C2/C(=O)Nc3ccccc32)c(=O)n(-c2ccccc2)n1C	100847880	NPDZLTCMZISCIN-UHFFFAOYSA-N	406.471	2.127	30	40	HEEB	
CN(C)/C=N/C(=O)NCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	3116675	AKLKUBYJSMQFAD-FOKLQQMPSA-N	406.840	2.175	30	40	HEEB	
CCOc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)c([N+](=O)[O-])c1	16752517	WPLMQGLFNGTUFM-UHFFFAOYSA-N	417.381	2.486	30	40	HEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)C1CC1	101104075	HLXYXWUBZSTMIV-BREGNPSQSA-N	415.334	2.461	30	40	HEEB	
Nc1nonc1/C(=N\OCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	4044636	YTEKAOHBEGBIIE-HIXSDJFHSA-N	423.433	2.261	30	40	HEEB	
N#Cc1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)sc2c(=O)[nH]c(=O)[nH]c12	4993698	ZVSHSHNNYNGDHJ-UHFFFAOYSA-N	416.528	2.327	30	40	HEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc4cccnc34)CC2)cc1	10453079	QTJOIPWYRKCIMG-UHFFFAOYSA-N	406.467	2.253	30	40	HEEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ncccn5)CC4)[C@H]3[C@@H]3O[C@]132	100775787	DJKXKXACTBROJG-BNNVHJPXSA-N	412.534	2.124	30	40	HEEB	biogenic
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)/C(O)=N/CCc1ccccn1	3490912	AQFHQVAUYVAZAJ-IBGZPJMESA-N	419.503	2.355	30	40	HEEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1cccs1	102892798	FSRMTKSJLXUGJR-UYTDBDHRSA-N	418.427	2.087	30	40	HEEB	
Cn1ncc2c(=O)n(CC(=O)N3/C(=N\Cc4ccccc4)SCC3(C)C)cnc21	104785330	BOJPPILTCNSSHN-XUTLUUPISA-N	410.503	2.040	30	40	HEEB	
COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1	2248793	SUNOPUJUUCVHIZ-SFHVURJKSA-N	417.469	2.399	30	40	HEEB	
Nc1nc(N)c(/N=N/c2ccc(S(=O)(=O)/N=C(\O)c3ccccc3)cc2)c(=O)[nH]1	18042002	ICCJTKXQWZHRIO-GHVJWSGMSA-N	413.419	2.043	30	40	HEEB	
C=CCN1C[C@@H](C(=O)NCCn2ncc(-c3cnccn3)c2-c2cccs2)CC1=O	19015168	TVYLZAIKBIMKLS-HNNXBMFYSA-N	422.514	2.219	30	40	HEEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Cl)c1OCC(=O)O	100237061	XGVOVZFIRCEVMS-SNDUWANASA-N	418.833	2.343	30	40	HEEB	
C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1OC	408725565	MAEXMVKLGMILCZ-UHFFFAOYSA-N	404.488	2.197	30	40	HEEB	
COCCNC(=S)N/N=C/c1ccccc1OCc1ccc(C(=O)OC)cc1	3289400	OHYUUIOGMWQLFS-LPYMAVHISA-N	401.488	2.497	30	40	HEEB	
N#Cc1ccnc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1	24442505	BIXBQHRQBFORQN-UHFFFAOYSA-N	412.393	2.363	30	40	HEEB	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1	9012259	XYYJUPATKMBGDL-SFHVURJKSA-N	401.415	2.266	30	40	HEEB	
C=CCN1C[C@@H](C(=O)NC2(C#Cc3ccc(NC(C)=O)nc3)CCCCC2)CC1=O	12219567	WKMKWTXVOBNZKA-IBGZPJMESA-N	408.502	2.245	30	40	HEEB	
C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	220407397	UEZVIMHMNAGAST-CYBMUJFWSA-N	402.432	2.454	30	40	HEEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC	5006503	PRUZJBBBBDOMOB-SFQUDFHCSA-N	406.394	2.469	30	40	HEEB	
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	9375316	LFSPWNNGPAUFEZ-INIZCTEOSA-N	413.342	2.074	30	40	HEEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCN1CCO[C@H](c2ccccc2)C1	17178626	ZOELAEZHRCUWEY-IBGZPJMESA-N	412.877	2.340	30	40	HEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC1CCN(C(=O)c2ccoc2)CC1	25093885	QKOAOTJWNOUTBF-UHFFFAOYSA-N	420.473	2.164	30	40	HEEB	
COc1ccc(/C=N/Nc2nc(=NCc3ccccc3)nc(N(C)C)[nH]2)c(OC)c1	408718071	GZBWZUZZMWCWIX-OEAKJJBVSA-N	407.478	2.435	30	40	HEEB	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12)O3	585660600	NTACYUQODXBPIK-DLFJXRNQSA-N	416.426	2.097	30	40	HEEB	biogenic,in-vitro
Cc1cc(C)c(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	5200926	TWAFCUPGPPGHOH-KJDLQHBPSA-N	410.517	2.078	30	40	HEEB	
C#CCN(CC#C)CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC(C)C	72305361	IIRDBRNZWNPAEP-UHFFFAOYSA-N	419.547	2.011	30	40	HEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	101314495	OGIDRBSEXLGHBH-LWPKIGSASA-N	409.316	2.241	30	40	HEEB	
C=CCN(c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1)S(C)(=O)=O	260912790	YOCAMKZHXIILPJ-KRWDZBQOSA-N	402.472	2.208	30	40	HEEB	
N#Cc1cccc(N2C[C@@]3(F)CN(Cc4cc(O)ccc4[N+](=O)[O-])C[C@@]3(F)C2=O)c1	306132275	LDKHKIOGNCQIKK-VQTJNVASSA-N	414.368	2.451	30	40	HEEB	
Cc1ccc(C(=O)OCc2ccccc2C#N)cc1S(=O)(=O)N1CCOCC1	3536354	JDFKVPLIRCHUMA-UHFFFAOYSA-N	400.456	2.245	30	40	HEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1	4454125	YRDPOAYTCGEIKR-XNPNBVRTSA-N	417.458	2.391	30	40	HEEB	
CCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C	5208518	NKWUAEBIOICGGY-YDZHTSKRSA-N	418.457	2.468	30	40	HEEB	
C#CCOc1ccc(C(=O)N[C@@H]2CN(C(=O)NCc3ccccc3)CCC[C@H]2O)cc1	15672072	YJVZQLLMNYWSAZ-FGZHOGPDSA-N	421.497	2.164	30	40	HEEB	biogenic,in-vitro
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccncc1	20219566	LMDTYSHKZVLQDJ-HXUWFJFHSA-N	407.470	2.382	30	40	HEEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1	409361090	PYAPQKAPNMLFMJ-UHFFFAOYSA-N	405.164	2.361	30	40	HEEB	
CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)CC1	4812527	HEBPKYOFHYECGM-GOSISDBHSA-N	400.486	2.305	30	40	HEEB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	16552857	WKBMMEMYQURCHR-UHFFFAOYSA-N	413.499	2.241	30	40	HEEB	
C#CCOc1ccc(CN2CCC[C@@H](c3nnsc3S(C)(=O)=O)C2)cc1OC	19550153	NXAVZFDWCNWNPT-OAHLLOKOSA-N	421.544	2.342	30	40	HEEB	
Cc1cccc(N2CCN(C(=O)CN3CCN(Cc4ccc(C#N)cc4)CC3)CC2)c1	22818588	NLBCWSJIPPSLPR-UHFFFAOYSA-N	417.557	2.333	30	40	HEEB	
CN(CC(=O)OCC(=O)Nc1ccccc1SCC#N)c1ccc(Cl)nn1	32913738	VKJXCMOCYOYUQD-UHFFFAOYSA-N	405.867	2.364	30	40	HEEB	
N#CCSc1ccccc1NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O	3385881	YGBIBPTYNZKNPD-UHFFFAOYSA-N	408.439	2.232	30	40	HEEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	5321362	DDRKGOKEXBUSIS-HFJCDAHVSA-N	416.524	2.363	30	40	HEEB	
C=C(C)C[C@@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]12O3	4046831	YVNOQYLCFXZBIS-BYWRUVHUSA-N	413.470	2.448	30	40	HEEB	biogenic
CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC	5673724	PSNONMCBJXMIIO-KRWDZBQOSA-N	411.458	2.056	30	40	HEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)NCc2coc(-c3cccs3)n2)c1	12777014	QMGQRQSVBYRPIN-UHFFFAOYSA-N	401.469	2.245	30	40	HEEB	
Cc1ccn(-c2ccc(N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)nn2)n1	1888888439	BXVNWAYXPMHMLA-UHFFFAOYSA-N	400.490	2.443	30	40	HEEB	
CN1CCN(c2ncccc2CNC(=O)[C@@H](C#N)c2ccc3ccccc3n2)CC1	95453896	CCSUBAALAGNKAL-IBGZPJMESA-N	400.486	2.305	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccncc2)/C1=C(O)/C=C/c1ccco1	102705970	VMQNYHXSQAXZTN-KPCNDYDLSA-N	423.469	2.375	30	40	HEEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc([N+](=O)[O-])cc1	1842808	PJOWHBWUVIKUTR-SKFLCBSZSA-N	403.398	2.206	30	40	HEEB	biogenic
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc2c(c1)OCCO2	7564453	ZIXDOPSRGDIQLL-CYBMUJFWSA-N	409.398	2.494	30	40	HEEB	
O=S(=O)(N=C1NCN(CCc2ccccc2)CN1)c1ccc(Br)cc1	19959329	BGCNFUKMNQIEKB-UHFFFAOYSA-N	423.336	2.146	30	40	HEEB	
Cn1cc([C@H](C(=O)O)N2CCN(c3ncccc3C#N)CC2)c2cc(C(=O)O)ccc21	36357461	SNSKSKXFGBVBLS-LJQANCHMSA-N	419.441	2.091	30	40	HEEB	
C[C@@H]1CN(C2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)C[C@@H](C)O1	40135644	DILFVYHXFPWHCJ-QZTJIDSGSA-N	411.550	2.270	30	40	HEEB	
N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1	2284541	ZARNIAJBXGUBFV-KRWDZBQOSA-N	420.517	2.388	30	40	HEEB	
C=CCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O	2416270	FCJAFJICWRQTNV-UYRXBGFRSA-N	421.453	2.354	30	40	HEEB	
CC[C@@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2	5267300	AIRUWYNQFSVULX-YJADWGPASA-N	410.517	2.105	30	40	HEEB	
C=CCn1c(SCc2nnc(-c3ccco3)o2)nnc1[C@@H]1CCS(=O)(=O)C1	12569524	OIBGSLTWGQJISG-LLVKDONJSA-N	407.477	2.302	30	40	HEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(C(=O)c2nccn2C)cc1	23326368	PQIDWXJQVJCMKR-UHFFFAOYSA-N	403.442	2.399	30	40	HEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)C1CC1	101075779	OBISCSJIDFQQOQ-BREGNPSQSA-N	415.334	2.461	30	40	HEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1O[C@@H](C)C(=O)O	409402173	DBLWXKVPVQPMQT-UKXMPADASA-N	418.833	2.342	30	40	HEEB	
Cc1cnc(CNC(=O)c2cn3c(n2)[C@H](C)N(C(=O)c2cccc(C#N)c2)CC3)cn1	585096598	VKBBPQFEMRYHTM-HNNXBMFYSA-N	415.457	2.000	30	40	HEEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	5489440	XKTCJJSMGWKKRS-VLCBPTRESA-N	416.908	2.196	30	40	HEEB	
Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCNCC2)cc1	19359869	HXQAXDASIMATJC-NRFANRHFSA-N	405.498	2.479	30	40	HEEB	
C=CCS(=O)(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccccc2OC)C1	19571846	QYLGMOZEVNPFNT-SFHVURJKSA-N	414.527	2.469	30	40	HEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccn2)/C1=C(\O)c1ccccc1	102731834	PWULDWCXTVJZBW-NHFXJNLRSA-N	407.470	2.226	30	40	HEEB	
C=CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1	1810799	PDFXVHDGUILPGX-XMHGGMMESA-N	403.463	2.215	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)[C@@H]1CCCO1	8995312	NPHLZQYLUFJOGH-NNYKHSJKSA-N	418.899	2.260	30	40	HEEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O	10021183	KEUALTTUPLJJKE-MSOLQXFVSA-N	421.295	2.271	30	40	HEEB	
CCCCc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	12276987	MLRGMWLXNGUCAH-ZUIHOSHSSA-N	424.544	2.495	30	40	HEEB	
COc1cc(C#N)ccc1OCC(=O)NCC(=O)Nc1ccccc1Br	19016049	HYDAVAZTYHXVGQ-UHFFFAOYSA-N	418.247	2.463	30	40	HEEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(N(C)C)cc2)n2nnnc2N1	6897877	HNFKOIDBUPNTRZ-IBGZPJMESA-N	418.457	2.372	30	40	HEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1OC	102925457	LZFKPCQXWOCABY-WOOAAIBNSA-N	411.458	2.082	30	40	HEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)[C@H]1CCCO1	105350032	XIKWUKBTBCTIIE-FXGRJCKZSA-N	400.909	2.120	30	40	HEEB	
COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCOCC1	7361551	YNFKRAVOEJNYOV-UHFFFAOYSA-N	415.471	2.034	30	40	HEEB	
CC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C#N)C1	9383289	BHQYTZFUORXEEI-UHFFFAOYSA-N	422.466	2.430	30	40	HEEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)cc1O)[C@H]1C=C[C@H]2C12CC2	105182503	UZMGNAUDPZRCIU-PBWIQJQXSA-N	403.232	2.391	30	40	HEEB	
N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccc3c(c2)CCCC3)CC1	206605810	ODNXSNPAFSXRIK-UHFFFAOYSA-N	411.531	2.422	30	40	HEEB	
COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1O[C@@H](C)C(=O)O	409354563	HWMLFPCOJLGASW-JTQLQIEISA-N	417.805	2.498	30	40	HEEB	
N#Cc1c(N2C[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@@H]3C2)nc2sccn12	1888914104	GHPYAZWASWFUDJ-HOTGVXAUSA-N	413.528	2.165	30	40	HEEB	
C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccc(O)cc1	4815176	KWLYOSVZLGOKIR-OYKKKHCWSA-N	418.457	2.024	30	40	HEEB	
N#Cc1ccc(OCC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1	7671651	BTPWHWZWCJXOLC-GOSISDBHSA-N	418.453	2.381	30	40	HEEB	
COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1	22468267	OPOQTGWNJJKNTF-STZFKDTASA-N	410.470	2.127	30	40	HEEB	biogenic
CC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4ncccc4C#N)CC3)c[nH]c2c1	32094079	YNVDUUPICIHQDG-HXUWFJFHSA-N	418.457	2.341	30	40	HEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1	13690444	GALMACUIZDIDHL-SFHVURJKSA-N	400.454	2.316	30	40	HEEB	
C=CCNC(=O)Cn1c(=O)c2oc3ccccc3c2n(Cc2cccc(C#N)c2)c1=O	49402453	KQNGFTLJKOUZHZ-UHFFFAOYSA-N	414.421	2.132	30	40	HEEB	
O=[N+]([O-])c1cc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)c(O)c([N+](=O)[O-])c1	73280616	JKIYDWZHCWQBOP-CHHVJCJISA-N	400.756	2.174	30	40	HEEB	
COc1cccc(CN2C[C@@]3(F)CN(C(=O)c4cccc(C#N)c4)C[C@@]3(F)C2=O)c1	306141751	WFKDWXSWADZAFY-FGZHOGPDSA-N	411.408	2.482	30	40	HEEB	
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O	4954745	CFKUCRHLHDXMNR-IBGZPJMESA-N	420.416	2.398	30	40	HEEB	
COc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)C(=O)NC2=S)cc1	9310978	DXLXOBUIZQUZSW-LFIBNONCSA-N	423.450	2.437	30	40	HEEB	
CCCCN(C(=O)[C@H](C)Oc1ccc(C#N)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O	13004137	IBZHJQKNHLIQKS-AWEZNQCLSA-N	413.478	2.001	30	40	HEEB	
C=CCn1c(C)nnc1SCC(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC	13137602	BXHZNMJFROTHOW-UHFFFAOYSA-N	424.504	2.446	30	40	HEEB	
N#Cc1c(CCCNC(=O)C2CCN(C(=O)C3CC3)CC2)nn(-c2ccccc2)c1N	33022080	UYZLCLQUHWIPMC-UHFFFAOYSA-N	420.517	2.024	30	40	HEEB	
COc1ccccc1-c1nnc(SCC(=O)NC2(C#N)CCCCCC2)n1N	36395370	BLDWPVFIAGMDNP-UHFFFAOYSA-N	400.508	2.492	30	40	HEEB	
C=CCN(CC(=O)OCC)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	95381767	OVBRSQWMWZVXHC-FOWTUZBSSA-N	420.531	2.277	30	40	HEEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)=O	409356561	HMSTUOXSLJHTTQ-UHFFFAOYSA-N	412.358	2.217	30	40	HEEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccc(OC)cc4)nn3c2=O)c2ccccc21	16805173	YXZIFWVHXMKNFV-ZCXUNETKSA-N	416.462	2.277	30	40	HEEB	
Nc1nc(N2CCOCC2)nc2c1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2	20635588	BUIPJWPGCZMIHN-INIZCTEOSA-N	422.445	2.368	30	40	HEEB	
Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O	29926585	PKFVBXNIPLUPNF-KRWDZBQOSA-N	416.481	2.196	30	40	HEEB	
O=C1N/C(=N/S(=O)(=O)c2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O	33927866	OUCVFBSTUSFGSA-NTEUORMPSA-N	405.413	2.249	30	40	HEEB	
CC[C@H]1CN(C(C)=O)[C@@H](CC)CN1CC#CCN1C[C@@H](CC)N(C(C)=O)C[C@H]1CC	671241183	DXZOOGWEIDSTJR-WAPCQROESA-N	418.626	2.432	30	40	HEEB	
COC1(OC)[C@@H](c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC	721493	MOWLZXOQWIAMHZ-OALUTQOASA-N	417.483	2.498	30	40	HEEB	
COC(=O)N1CCc2c(sc(NC(=O)c3ccccc3S(C)(=O)=O)c2C#N)C1	9762048	GLWCIXGUWROOSY-UHFFFAOYSA-N	419.484	2.400	30	40	HEEB	
C=CCNc1nc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)cs1	10132550	WFZSYHQRCFJIFE-UHFFFAOYSA-N	402.476	2.303	30	40	HEEB	
N#Cc1c(N2CCOCC2)nc(NCCCO)c2c1CCN(Cc1ccccc1)C2	13511217	DVECXRXOTFTVNY-UHFFFAOYSA-N	407.518	2.142	30	40	HEEB	
CC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ncccc4C#N)CC3)c[nH]c2c1	32094081	YNVDUUPICIHQDG-FQEVSTJZSA-N	418.457	2.341	30	40	HEEB	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Cn1cccc(C(F)(F)F)c1=O	47010166	MMJIECQPFYNLCN-UHFFFAOYSA-N	406.408	2.329	30	40	HEEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312903	YKWSHMXRCXLATA-YPWSZFOLSA-N	410.517	2.160	30	40	HEEB	
CCOC(=O)[C@@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1OC	409403294	HWDMVPDHWVDQSS-ZCHQSPEWSA-N	412.442	2.167	30	40	HEEB	
C[C@H](CC(=O)NCc1cnc(O)c2ccccc12)/N=C1/NS(=O)(=O)c2ccccc21	1155732978	BMSBPLDTJMWCFU-CYBMUJFWSA-N	424.482	2.074	30	40	HEEB	
N#Cc1c(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCCC2	3117452	JGNOBMVGAIWWFP-UHFFFAOYSA-N	423.450	2.276	30	40	HEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)c1ccccc1	11907193	GTOKUFFJVVAUCD-FMBJTNBESA-N	416.480	2.331	30	40	HEEB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C#N)cc3)CC2)c1	36408712	WNOGTOGZIKJSMN-UHFFFAOYSA-N	412.515	2.120	30	40	HEEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C=O)[C@]1(O)C[C@@H](O)[C@H]2c1ccc(=O)oc1	118927076	GJMVUWVCQBSDQU-CWZTUCSTSA-N	414.498	2.312	30	40	HEEB	
COCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	6564934	IYYXHZZNRSYNIR-UHFFFAOYSA-N	401.426	2.120	30	40	HEEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	6659784	QZVYFFIFPJDNMQ-AMHNQIPVSA-N	409.316	2.241	30	40	HEEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCC)c1	3478079	VJXYBVBLBUNNPI-UHFFFAOYSA-N	402.472	2.361	30	40	HEEB	
O=C(Cc1cc2ccccc2[nH]c1=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	40143613	LQIFVQQNXIPCRY-UHFFFAOYSA-N	424.482	2.180	30	40	HEEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	101310223	VKNBCNVQIYOKIY-JYVMPSJGSA-N	418.924	2.369	30	40	HEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@]12C(=O)N(C)c1ccccc12	2705414	RBLZXDXZLHSSLZ-HSZRJFAPSA-N	406.438	2.350	30	40	HEEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1	5004712	CTGSZKNLORWSMQ-UUAJXVIYSA-N	414.476	2.097	30	40	HEEB	
CC(C)(C)c1nn2cnnc2n(/N=C/c2ccccc2I)c1=O	9637368	RHFXRAAJJPJVMM-QGMBQPNBSA-N	422.230	2.070	30	40	HEEB	
COc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1OC	14920682	ZKIGZUIQIMQYTE-VCHYOVAHSA-N	404.404	2.027	30	40	HEEB	
N#CCc1ccc(OC[C@@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1	40050627	WZMNYOMEVLODNS-SFHVURJKSA-N	419.416	2.227	30	40	HEEB	
C=CCN(c1ncc(C(=O)OC)s1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC	83923715	SQCFNVLHNPSRHY-UHFFFAOYSA-N	413.433	2.228	30	40	HEEB	
CSc1nc2nc(C)c(CC(=O)OCC(=O)Nc3sccc3C#N)c(C)n2n1	19614639	MOCCBYPXRNCSCW-UHFFFAOYSA-N	416.488	2.121	30	40	HEEB	
N#Cc1cc(C#N)c(SCc2cc(=O)n3cc(Br)ccc3n2)nc1N	25572520	VULFGMGIXWBWLE-UHFFFAOYSA-N	413.260	2.470	30	40	HEEB	
Cn1cc([C@@H](C(=O)O)N2CCN(c3ncccc3C#N)CC2)c2ccc(C(=O)O)cc21	36360891	PMMJOTNVMOMXBG-IBGZPJMESA-N	419.441	2.091	30	40	HEEB	
Cc1ccc(-n2cnnn2)cc1NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	40120602	NFTAFSIEJWKUOJ-UHFFFAOYSA-N	402.462	2.192	30	40	HEEB	
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccco2)C[C@@H](C)O1	59522963	FMRJRJQQDUELNI-ZDFMGPMUSA-N	408.436	2.432	30	40	HEEB	
Cc1nn(-c2ncccn2)c(NS(=O)(=O)c2cccc(C#N)c2)c1Br	97162349	HYAIGASXHUMAGK-UHFFFAOYSA-N	419.264	2.406	30	40	HEEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2cccs2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102544594	XTGCYMYKDHMXTG-UYTDBDHRSA-N	418.427	2.087	30	40	HEEB	
COC(=O)c1ccc(N2CCOS(=O)OCC2)cc1OC(=O)c1ccccc1	1692170	UOJWNFJBKORPMA-UHFFFAOYSA-N	405.428	2.124	30	40	HEEB	
N#Cc1ccccc1CS(=O)(=O)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1	12848462	UGFCHEDEHZYUSV-MRXNPFEDSA-N	410.542	2.139	30	40	HEEB	
COc1ccc(/C=C2/NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1	17223126	DWSUMOWEZKOYPB-YUCRUYSYSA-N	406.419	2.439	30	40	HEEB	
O=C1/C(=N\NC(=S)Nc2ccc(F)cc2)c2ccccc2N1CN1CCOCC1	20390216	QKAQDEPRCUFLIO-NKFKGCMQSA-N	413.478	2.153	30	40	HEEB	
COC(=O)N(C)C[C@]12C=C[C@@](C)(C/C(=N/NS(=O)(=O)c3ccc(C)cc3)C1)O2	100351530	PQWGMTBBBOPWLY-ITKMZDMZSA-N	407.492	2.205	30	40	HEEB	
COC(=O)Cn1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc2ccccc2c1=O	14248842	MBFVELJXVAHVKZ-RBZFPXEDSA-N	416.503	2.105	30	40	HEEB	
CCOC(=O)c1nc[nH]c1/N=C1\S[C@@H](CC(=O)OC)C(=O)N1Cc1ccccc1	16956723	UISBPEQHNCMOHH-XJGUCPAXSA-N	416.459	2.281	30	40	HEEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2nc(=O)c3ccccc3[nH]2)CC1	23186631	WIVFLMUYEMLXQT-UHFFFAOYSA-N	402.414	2.365	30	40	HEEB	
CC(=O)c1cc(C#N)c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc1C	23223958	AVKMTRYWFQQJCW-UHFFFAOYSA-N	401.469	2.401	30	40	HEEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	6659786	QZVYFFIFPJDNMQ-FPYSRQLISA-N	409.316	2.241	30	40	HEEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)s1	6812800	BOKKPIKYPFRXIR-MRXNPFEDSA-N	417.487	2.263	30	40	HEEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	13831341	WBGKWQHBNHJJPZ-DMLVVILZSA-N	416.514	2.327	30	40	HEEB	in-vitro
N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]cnc3CN2C(=O)NC2CCCCC2)cc1	15676162	YOCXXKCIRXQNSB-FQEVSTJZSA-N	406.490	2.367	30	40	HEEB	biogenic,in-vitro
COc1c(Br)cc(Br)cc1/C=N/Nc1nc(=O)c(C)n[nH]1	15930769	JNEXMAKYSROPHA-PJQLUOCWSA-N	417.061	2.453	30	40	HEEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	18192948	DJPMIKKIZQBNLJ-HYGBKTPJSA-N	419.481	2.392	30	40	HEEB	
N#Cc1ccc(NC(=O)CCN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1	31598028	JKRZOCRLCPGVCO-UHFFFAOYSA-N	412.515	2.034	30	40	HEEB	
CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCc4ccccc43)CC2)CC1	1889138770	KSVXMQQIEPACAT-XMMPIXPASA-N	409.574	2.365	30	40	HEEB	
C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O	8887952	CKOWUGYTWQNBKA-GOSISDBHSA-N	406.280	2.417	30	40	HEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507739	WQIUNWBNWWKYDV-KRCADRSESA-N	410.517	2.203	30	40	HEEB	
C#CCn1/c(=N/C(=O)CSCC(=O)N2CCOCC2)sc2cc(Cl)ccc21	100825408	JBNMRBOACSPQJG-ZZEZOPTASA-N	423.947	2.009	30	40	HEEB	
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O	2617929	UBILPQLSJZRDDP-UHFFFAOYSA-N	407.455	2.483	30	40	HEEB	
NC(=O)c1cncc(C#CC2(NC(=O)CN3Cc4ccccc4C3=O)CCCCC2)c1	12224526	DEXMRMPDESPCFR-UHFFFAOYSA-N	416.481	2.007	30	40	HEEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCN3CCOCC3)c(=O)oc2c1C	20758932	ACTSPKSMCIVSKI-UHFFFAOYSA-N	414.502	2.356	30	40	HEEB	biogenic
C[C@@H](NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(S(C)(=O)=O)cc1	24148552	XEYVFSDNTXBTOK-OAHLLOKOSA-N	412.515	2.451	30	40	HEEB	
O=S(=O)(c1cccc(/N=C(\O)CN2CCc3ccccc3C2)c1)N1CCOCC1	82055802	ZNAYDWWOCBEVSG-UHFFFAOYSA-N	415.515	2.354	30	40	HEEB	
C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	224905019	SBVXCHPUEBGAGC-UHFFFAOYSA-N	404.444	2.490	30	40	HEEB