smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	216186029	BYUDUTQFDNJUSW-MYGLTJDJSA-N	406.628	2.200	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccc(F)c(F)c1)C2	14539023	IUSCKBBVXVKJJA-MRXNPFEDSA-N	416.472	2.467	30	50	HEEA	
C=CCN(Cc1cc(-c2ccccn2)ccc1OCC(=O)O)[C@@H]1CCS(=O)(=O)C1	1506421768	LQJSBZQYQHAVOU-GOSISDBHSA-N	416.499	2.387	30	50	HEEA	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1	4197017	LCIHMTANSXKQDP-GOSISDBHSA-N	407.470	2.037	30	50	HEEA	
N#Cc1c(F)cccc1NC(=O)Nc1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O	2325901476	HPVPMQZAXXWZFZ-QGZVFWFLSA-N	421.388	2.102	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCCc1ccc(OC)cc1)C2	14747535	LPULZUIJMUCABT-IBGZPJMESA-N	424.545	2.240	30	50	HEEA	
Cn1c(=O)nc(O)c2cc(C(=O)[C@H](C#N)C(=O)c3cc4c(s3)CCCC4)cnc21	1875346109	SWPNMKGERDCNHR-ZDUSSCGKSA-N	408.439	2.180	30	50	HEEA	
C=CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	169693122	GSOBDHZUUAHYTL-OCAQFLDPSA-N	401.466	2.208	30	50	HEEA	
C=CCN1C[C@@H](C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)CC1=O	12204273	YYFKULHJBRRMSA-IBGZPJMESA-N	415.509	2.495	30	50	HEEA	
COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1	4820139	MXDAFBRUBMLKLI-IBGZPJMESA-N	412.442	2.199	30	50	HEEA	
C#CC[C@@]1(C(=O)NC[C@H]2CN(CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	225747805	CDIHPOCCCVKTMW-AVRDEDQJSA-N	407.555	2.252	30	50	HEEA	
O=C1Oc2ccccc2C(=O)/C1=C\Nc1cccc(-c2n[nH]c(Cn3cncn3)n2)c1	828327288	NEVDGKAAPOTNPS-CXUHLZMHSA-N	413.397	2.209	30	50	HEEA	
C#CCCC1(CCC(=O)NCc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)N=N1	2325894688	HUDPLVNUSWSMCH-QGZVFWFLSA-N	418.519	2.116	30	50	HEEA	
C/C(Cl)=C\Cn1c(N/N=C(\C)c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C	5147722	SEHZTPTUSRFRDN-XRWVUWAWSA-N	416.869	2.118	30	50	HEEA	
CN1CC[C@H](N2CCC(/N=C(/O)CN3CCOc4ccc(Cl)cc43)CC2)C1=O	328591989	KZBZUFGOUMWVLM-INIZCTEOSA-N	406.914	2.190	30	50	HEEA	
CCn1c(O)nc2cc(C(=O)Nc3cnn(Cc4ccc(C#N)cc4)c3)ccc2c1=O	1288090265	CAZNLGWOBHPPEZ-UHFFFAOYSA-N	414.425	2.491	30	50	HEEA	
N#Cc1c[nH]c(C(=O)N2CCC[C@@H](CNC(=O)CCn3cnc4ccccc43)C2)c1	952976207	RHFBQNACRDHZGL-INIZCTEOSA-N	404.474	2.295	30	50	HEEA	
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	257349986	TWTQAUNDMFWPEE-KEHCRPFTSA-N	406.519	2.385	30	50	HEEA	
C/N=C(/O)c1ccc(N2CCC[C@@H](c3n[nH]cc3C(=O)N(C)C)C2)c([N+](=O)[O-])c1	328605436	NQLWPPATWMBUAK-CYBMUJFWSA-N	400.439	2.338	30	50	HEEA	
C#CCN(C)C/C=C/C(=O)N1CCN(C(=O)c2ccc(OC)c3ccncc23)[C@H](C)C1	1875376246	PSOKRRASNUUFNM-IPLHWJFFSA-N	420.513	2.038	30	50	HEEA	
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	245226523	AIWVOJFJUIRKGJ-RFEOGISBSA-N	406.192	2.204	30	50	HEEA	
COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)C[n+]2cc(O)on2)c(F)c1	11769461	JIISQHUQLZUOOB-QFIPXVFZSA-O	423.424	2.471	30	50	HEEA	
CCc1nnc(N2CCN([C@@H]3CCN(c4ccccc4)C3=O)CC2)c(C#N)c1CC	170662085	UGKHBOHAMFQACA-OAQYLSRUSA-N	404.518	2.401	30	50	HEEA	
C=CCn1cc(CN2CC[C@H](N3CCN(CCc4ccccc4)CC3)[C@@H](O)C2)c(C)n1	1615636892	WMMHRJABZRVDSN-DQEYMECFSA-N	423.605	2.173	30	50	HEEA	
C#CCCC1(CCNC(=O)c2cccc(S(=O)(=O)Nc3cc(C)on3)c2)N=N1	2325900237	QMDQAJOAOGOKPK-UHFFFAOYSA-N	401.448	2.479	30	50	HEEA	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O	2837805	ZPMGNTABPTWLHA-HNNXBMFYSA-N	401.488	2.396	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(CC)CCN(CC)CC)C2	23146127	GMSSLRVFYMPNBU-IBGZPJMESA-N	417.598	2.063	30	50	HEEA	
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	242614882	PLBHSZGDDKCEHR-DGSOWVRJSA-N	416.514	2.374	30	50	HEEA	
Cc1c(S(=O)(=O)N2CCC[C@@](CO)(CN(C)C)C2)sc2ccc(C#N)cc12	952980969	SYPWQROPRPJFPW-LJQANCHMSA-N	407.561	2.406	30	50	HEEA	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cc(C(F)(F)F)nn1C1CC1	1875329877	HUFRGNFSGNJYSW-LLVKDONJSA-N	405.384	2.249	30	50	HEEA	
O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc2[nH]c(=O)oc2c1	2865666	XHYXYNZQIMXUCK-UHFFFAOYSA-N	410.363	2.191	30	50	HEEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	4148764	HPKNHOGSUNXFFK-HIIUDZQISA-N	413.426	2.201	30	50	HEEA	
COc1cccc(CN2CCN(Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)c1	22918839	PZWOKFQLZJDTHB-DEOSSOPVSA-N	408.542	2.498	30	50	HEEA	
O=C(N=C1C=CC(=C(O)Nc2ccc3c(c2)OCO3)C=C1)N[C@H]1CCS(=O)(=O)C1	334158471	QFGIVBVMQMJBJZ-HNNXBMFYSA-N	417.443	2.061	30	50	HEEA	
CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2cccc(C#N)c2)C1	1857687801	FWIWQSVHOJCEJF-AOHZBQACSA-N	410.562	2.387	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cc(F)ccc1F)C2	14733146	DRKOVLDFTZYVLT-KRWDZBQOSA-N	416.472	2.467	30	50	HEEA	
CNC(=O)C[C@H]1S/C(=N/c2ccc(C)cc2C)N(CCC2(O)CCOCC2)C1=O	1875255237	KFTLBDUBFKAISN-LRWZUSMTSA-N	419.547	2.303	30	50	HEEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCc3noc(C)n3)nc2c1=O	72408431	SMFRAZOHBLVACD-UHFFFAOYSA-N	408.418	2.180	30	50	HEEA	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)[C@H]1C=C[C@H]2C1	100564030	LDQXAOQVUJRIDO-SXDVLHOYSA-N	406.192	2.204	30	50	HEEA	
N#Cc1cc(CN2CCC[C@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)ccc1F	328605088	MHVJZRYUJKETCZ-SFHVURJKSA-N	411.481	2.052	30	50	HEEA	
CCn1cc(Br)c(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)n1	6961582	VZVBCBZYMAKZRU-MHWRWJLKSA-N	401.286	2.377	30	50	HEEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CC[C@H](N(C)C)C3)nc2c1=O	72409844	HQPYMMCGQRCLAJ-INIZCTEOSA-N	409.490	2.335	30	50	HEEA	
COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C[n+]2cc(O)on2)c(F)c1	11769454	JIISQHUQLZUOOB-JOCHJYFZSA-O	423.424	2.471	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccco1	18022457	DKVYUVVXDYMVNF-GOSISDBHSA-N	400.406	2.329	30	50	HEEA	
C=C[C@@H]1CC[C@H]1C(=O)NCCN1CCN(C(=O)[C@@H]2CCC[C@H]2P(C)(C)=O)CC1	2325872923	RSJTXYLTDOGQBQ-NCXUSEDFSA-N	409.511	2.250	30	50	HEEA	
CCS(=O)(=O)c1ccc2c(c1)NC(=CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O2	2082929096	OIHRYGIABMIGAG-UHFFFAOYSA-N	402.384	2.486	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCCc1cccs1)C2	14543262	FZRGULKHGOMFCU-MRXNPFEDSA-N	400.548	2.293	30	50	HEEA	
CC1(C)OB(c2cc(OC(F)(F)F)c([N+](=O)[O-])cc2S(C)(=O)=O)OC1(C)C	170008369	DHETWPVOCZGOCW-UHFFFAOYSA-N	411.163	2.196	30	50	HEEA	
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	4097285	NBMKJKDGKREAPL-DVTGEIKXSA-N	408.922	2.165	30	50	HEEA	biogenic,world
COc1cc(Br)cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1O	1185740	RNMXSXAXCLYXAC-CAOOACKPSA-N	410.249	2.236	30	50	HEEA	
Cc1cc(C#N)ccc1CN1CCC[C@@H](n2ncc(N3CCN(C)CC3)cc2=O)C1	328603468	GCGJWGDLHAFXQN-OAQYLSRUSA-N	406.534	2.012	30	50	HEEA	
C=CCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	2912856	UWZRZVCQBAMMGM-UHFFFAOYSA-N	420.487	2.210	30	50	HEEA	
C[C@H](NC(=O)[C@H]1CCC(=O)N1Cc1cccc(C#N)c1)c1ccc2c(c1)NC(=O)CO2	170608135	GCBXLSMWLDGDAE-IFXJQAMLSA-N	418.453	2.258	30	50	HEEA	
CC(=O)N=C1C=CC(=NC(O)=C2NN([C@H]3CCS(=O)(=O)C3)C3=C2CCCC3)C=C1	2082943347	CKBAKRDDKAIXIJ-INIZCTEOSA-N	416.503	2.103	30	50	HEEA	
Cc1c(S(=O)(=O)NCCCN2CCC[C@H](CO)C2)sc2ccc(C#N)cc12	670453706	RYQHYCROXNFJQB-INIZCTEOSA-N	407.561	2.454	30	50	HEEA	
CSCC[C@H](C(=O)O/N=C(\N)c1ccccc1F)N1C(=O)c2ccccc2C1=O	252479162	BAKGMQSJLLGRRW-MRXNPFEDSA-N	415.446	2.407	30	50	HEEA	
C[C@]12C=CC(=O)[C@@H](CCC(=O)CNc3c(O)ccc(C(=O)O)c3O)[C@H]1[C@@H]1CC[C@H]2O1	215953120	IGBNLKVUOHQLTO-LOGRKWLQSA-N	415.442	2.496	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F)c1ccco1	19885043	SSTHJJBZDXNRRH-SFHVURJKSA-N	400.406	2.329	30	50	HEEA	
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	253527894	PGQOWJBTWKJAQR-UIRXDZBZSA-N	419.518	2.159	30	50	HEEA	biogenic
COc1ccc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)c(Br)c1OC	2325863860	ZLPDOFLTQYAGAP-UHFFFAOYSA-N	422.264	2.361	30	50	HEEA	
CC(C)OC(=O)C1=c2/c(=C/c3ccco3)c(N)c(C#N)n2C(=O)[C@@H](c2ccco2)S1	4433796	ADIUCRIVNMRFGG-FHLIRTJZSA-N	423.450	2.145	30	50	HEEA	
C=C(C)CN(CC)Cc1ccc(OC[C@H](O)CN2CCN(CC)CC2)c(OC)c1	22851322	CIRFEPWRPJULKD-OAQYLSRUSA-N	405.583	2.470	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@@H](CC(C)C)N=C2NS(=O)(=O)c3ccccc32)N=N1	2325893522	BOXXQHNOLIXJRS-MRXNPFEDSA-N	415.519	2.222	30	50	HEEA	
CCOC(=O)C1=C(N)Oc2ccc(Br)cc2[C@@H]1[C@H](C#N)C(=O)OCC	1036314	SXJDCULZDFWMJC-WCQYABFASA-N	409.236	2.361	30	50	HEEA	biogenic,in-vitro
O=S(=O)(c1ccccc1)[C@H]1[C@@H]2[C@H]3O[C@H]3[C@H]([C@H]1S(=O)(=O)c1ccccc1)C21CC1	101093126	ZGKNOGYCCWPRKM-XAWFRAJHSA-N	416.520	2.479	30	50	HEEA	
COc1ccc([C@@H]2[C@@H](CO)OCCN2Cc2cc(C#CCO)cs2)cc1OC	1529172509	IYXQWBAREALYIH-NHCUHLMSSA-N	403.500	2.044	30	50	HEEA	
CC(=O)OC[C@@H](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	257356046	FJSXDWMCUAMJMB-ZVJQGNKKSA-N	402.487	2.128	30	50	HEEA	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccco1	2503704	UMKSLRIKRQNADB-UHFFFAOYSA-N	419.488	2.102	30	50	HEEA	
CCOC(=O)c1cnn(CCC#N)c1NS(=O)(=O)c1cc(OC)ccc1Cl	170617438	UAHCHEOQAODOIZ-UHFFFAOYSA-N	412.855	2.436	30	50	HEEA	
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	253665303	NBMKJKDGKREAPL-KXFWWNHDSA-N	408.922	2.165	30	50	HEEA	investigational
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	1857524378	ALEXXDVDDISNDU-NEYCNIFHSA-N	404.503	2.352	30	50	HEEA	
COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2cc(OC)c(OC)c(OC)c2)c1	17093894	DBOMQHDQNMTKHF-NDENLUEZSA-N	424.475	2.432	30	50	HEEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccncc1	19880032	LZRRWXJPPZPEOQ-LJQANCHMSA-N	409.442	2.340	30	50	HEEA	
COc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1	72318106	IENLGMOXAQMNEH-CYBMUJFWSA-N	408.466	2.225	30	50	HEEA	in-vitro
C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCC2(O)CCCCC2)c1=O	12455311	QUEIRTVBZFPLQA-UHFFFAOYSA-N	423.513	2.237	30	50	HEEA	
Cc1nn(-c2ccc(F)cc2)c(C)c1C/C(O)=N/CCCn1c(=O)ccn(C)c1=O	328591314	WKTIQTIVBZOKEZ-UHFFFAOYSA-N	413.453	2.078	30	50	HEEA	
N=C(N/N=C/c1ccccc1F)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	4951288	QLMJIKZQOWDBID-GTQIFZCBSA-N	414.418	2.447	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCCc1cccc(OC)c1)C2	14540660	UYTSZHFPEGLVOY-LJQANCHMSA-N	424.545	2.240	30	50	HEEA	
CSCC[C@@H](C(=O)O/N=C(\N)c1ccccc1F)N1C(=O)c2ccccc2C1=O	252479159	BAKGMQSJLLGRRW-INIZCTEOSA-N	415.446	2.407	30	50	HEEA	
CC(O)=C1C=CC(=NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)C=C1	334158230	ZZYJKWCLPFZYFR-GOSISDBHSA-N	421.496	2.187	30	50	HEEA	
COc1ccc([C@H]2[C@H](CO)OCCN2C(=O)c2cc(F)cc(C#N)c2)cc1OC	1857737132	YQVYHFJIFSSODQ-PMACEKPBSA-N	400.406	2.289	30	50	HEEA	
N#Cc1c[nH]c(C(=O)N2CCC[C@H](CNC(=O)CCn3cnc4ccccc43)C2)c1	952976222	RHFBQNACRDHZGL-MRXNPFEDSA-N	404.474	2.295	30	50	HEEA	
C=CCOc1ccc(Cl)cc1CN1C[C@H]2CN(C(=O)COCC)C[C@]2(CO)C1	1772805157	ZYYGXFCKSYOOTG-UWJYYQICSA-N	408.926	2.194	30	50	HEEA	
O=C(CCCC(=O)N1CCN(c2ccccn2)CC1)/N=C1\N[C@@H]2CCCC[C@H]2S1	41127883	NUMJHCWRCCFVMK-IAGOWNOFSA-N	415.563	2.431	30	50	HEEA	
COc1ccc([C@@H]2[C@@H](C(=O)NCc3cccc(C#N)c3)OCC(=O)N2C2CC2)cc1	2356138776	HZRWBSHLIKABCW-YADHBBJMSA-N	405.454	2.314	30	50	HEEA	
COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1OC	20029286	MWTGHGXXOATNGX-QGZVFWFLSA-N	400.431	2.437	30	50	HEEA	
CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2nnc(-c3ccc(C#N)cc3)o2)C1	328606952	UFMCSDGEQAMVKU-INIZCTEOSA-N	405.462	2.413	30	50	HEEA	
COCCc1noc([C@@H](CCSC)N/C=C2/C(=O)Oc3ccccc3C2=O)n1	824462357	KRJIGDUFJXCMIU-YPDDLIOESA-N	403.460	2.328	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccc(F)cc1F)C2	14755278	IXKOEGHSUZAJAJ-QGZVFWFLSA-N	416.472	2.467	30	50	HEEA	
C#Cc1cccc(C(=O)N2CCC(N3CCC(C(=O)NC[C@H]4CCCO4)CC3)CC2)c1	12579077	VJBOVWBXPYDGEJ-HSZRJFAPSA-N	423.557	2.280	30	50	HEEA	
C#CCCC1(CCC(=O)N2CCOC[C@@]3(COCCN3Cc3ccccc3)C2)N=N1	2325894695	IQQRHBXKKHULPU-JOCHJYFZSA-N	410.518	2.472	30	50	HEEA	
COc1ccc(OC)c(/C=N/OC(=O)c2c(I)cnn2C)c1	2747141	SPLZJYVCNHTZQB-REZTVBANSA-N	415.187	2.233	30	50	HEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1	13482754	YRDPOAYTCGEIKR-YARKZXGKSA-N	417.458	2.391	30	50	HEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)C2(c3ccncc3)CC2)c1	1875350710	YBWPTOXAEKAPQP-UHFFFAOYSA-N	406.261	2.252	30	50	HEEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCc3nnc(C)o3)nc2c1=O	72475778	MQZBWPIDOWEWNO-UHFFFAOYSA-N	408.418	2.180	30	50	HEEA	
CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO	580328	YKPYIPVDTNNYCN-INIZCTEOSA-N	423.516	2.264	30	50	HEEA	investigational
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	90716740	NBMKJKDGKREAPL-PMUAPKSGSA-N	408.922	2.165	30	50	HEEA	investigational
COC(=O)c1nc(N2CCN(c3snc(C)c3C#N)CC2)c2sccc2n1	2325863267	BUORFOCJFNPVFS-UHFFFAOYSA-N	400.489	2.441	30	50	HEEA	
C=CCN1C(=O)/C(=C/c2c(NCCOC)nc3c(C)cccn3c2=O)SC1=S	12747073	JNPWXPADXURJRM-KAMYIIQDSA-N	416.528	2.448	30	50	HEEA	
COc1ccc(C(=O)NN2CC(=O)C(=C3N(C)c4ccccc4N3C)C2=N)cc1OC	334157806	CDSPVNVDOYMUNP-UHFFFAOYSA-N	421.457	2.008	30	50	HEEA	
N#Cc1ccnc(N2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)c1	1857703923	WPSHGRRNWAGIEP-HXUWFJFHSA-N	410.449	2.368	30	50	HEEA	
N#Cc1c(NC(=O)COC(=O)CN2C(=O)C(=O)c3ccccc32)sc2c1CCCC2	2782750	ZFPZHLUOESFHOD-UHFFFAOYSA-N	423.450	2.210	30	50	HEEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C#CC)CC2)C1=O	14883676	VZCAYVYEZIMEGX-XMMPIXPASA-N	405.498	2.195	30	50	HEEA	
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	3875348	LRJOMUJRLNCICJ-JZYPGELDSA-N	402.487	2.128	30	50	HEEA	biogenic,investigational
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(N2)c2ccccc2C1=O	18179726	WPKSMFVZECHGQB-CQSZACIVSA-N	402.366	2.147	30	50	HEEA	biogenic
C=CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@H](CC(=O)O)S1	6192681	ICPGPLPVBXVVPU-OPFCKLNOSA-N	412.265	2.410	30	50	HEEA	
CCOC(=O)N1CCN(S(=O)(=O)c2oc(-c3ccc(Cl)cc3)nc2C#N)CC1	1775976248	PTGVSDVOZXJUIX-UHFFFAOYSA-N	424.866	2.329	30	50	HEEA	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O	2571371	CPJXMXQYRHNIFU-HNNXBMFYSA-N	401.419	2.211	30	50	HEEA	
COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc2c(c1)n(C)c(=O)n2C	217697441	CDVOUPGHPMYYJG-HNNXBMFYSA-N	420.421	2.415	30	50	HEEA	biogenic
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O	2842222	HFRITZAGZPLOCS-UHFFFAOYSA-N	405.451	2.146	30	50	HEEA	
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	253530462	HDEDWNHZBWFQCB-PKBNHJNXSA-N	404.503	2.352	30	50	HEEA	biogenic
COC(=O)[C@H]1C[C@H]2CN(C(=O)c3cccc(C#N)c3)CC(=O)N2[C@H]1c1ccccc1	1857741421	RXRSDFWRCAUWPN-ZJOUEHCJSA-N	403.438	2.145	30	50	HEEA	
CCOc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1	1172220	QLRZOUCHTNUDHI-UHFFFAOYSA-N	424.276	2.483	30	50	HEEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	905792	CUCJKEPGZFEMJM-HXUWFJFHSA-N	407.470	2.301	30	50	HEEA	
C=C(Cl)Cn1c(=O)c(CN2CCC[C@H](C(N)=O)C2)cc2cc(OC)c(OC)cc21	12002999	HMABOOZGFYVVPU-AWEZNQCLSA-N	419.909	2.469	30	50	HEEA	
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	253665308	NBMKJKDGKREAPL-PQSQORMCSA-N	408.922	2.165	30	50	HEEA	investigational
CC(=O)OC[C@H](O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C	257356123	FYYJWGJXCGWAHJ-ZYOWZNIRSA-N	404.503	2.352	30	50	HEEA	
COc1cccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1OC	902670	SJSWBQNUJXBNKU-HNNXBMFYSA-N	417.421	2.256	30	50	HEEA	biogenic
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	253531248	HDEDWNHZBWFQCB-KSFWRXLCSA-N	404.503	2.352	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)N=N1	2325893639	MMGOOXNYAMMNMF-KRWDZBQOSA-N	412.490	2.177	30	50	HEEA	
CC#CC(=O)N1CCC([C@@H](Cc2cccc(OC)c2)N(C)C(=O)c2ccn(C)n2)CC1	12450877	PZNAJCHZMXQXPN-JOCHJYFZSA-N	422.529	2.374	30	50	HEEA	
C=CCN(Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1)[C@H]1CCS(=O)(=O)C1	19595538	VVGXSAUNFMQEDZ-INIZCTEOSA-N	421.519	2.278	30	50	HEEA	
COc1cc(/C=N/N=C2/S[C@@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)ccc1O	5101717	JTEXOMRXEJFSAL-XCERJLNCSA-N	415.427	2.420	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1ccccc1C)C2	14752823	URPUHDQMGZQXRC-FQEVSTJZSA-N	407.562	2.412	30	50	HEEA	
CCOC(=O)c1cn(CC/N=C(/O)c2ccc(Cl)c(N3CCN=C3O)c2)cn1	328592238	WXEXQMLFDCWBMC-UHFFFAOYSA-N	405.842	2.452	30	50	HEEA	
C#CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21	217610720	CYDWTTIPFAIBSY-YECIBEDOSA-N	419.868	2.313	30	50	HEEA	
O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O	3833863	GIXWDMTZECRIJT-UHFFFAOYSA-N	422.345	2.446	30	50	HEEA	biogenic,in-vitro
C#CC[C@]1(C(=O)NC[C@H]2CN(CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	225747782	CDIHPOCCCVKTMW-PGRDOPGGSA-N	407.555	2.252	30	50	HEEA	
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	245255293	HDEDWNHZBWFQCB-CYYHDTDOSA-N	404.503	2.352	30	50	HEEA	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)[C@H]1CCCO1	245255479	IQCBCHUIIAGUEU-UZAQASBGSA-N	414.936	2.116	30	50	HEEA	
Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c(=O)c1CCO	11905658	FHSVADUMNAQWPI-UHFFFAOYSA-N	404.517	2.156	30	50	HEEA	
Cc1nc(C#N)c(N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)o1	227154628	BXTPYOJCSQPIRP-UHFFFAOYSA-N	411.281	2.128	30	50	HEEA	
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]21	1772492780	OOZLNSVJBRRYGS-YFAZSLMPSA-N	416.514	2.374	30	50	HEEA	
CCS(=O)(=O)c1ccc2c(c1)NC(=CC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O2	2082933782	OVKMZYYXBRYURH-UHFFFAOYSA-N	402.384	2.486	30	50	HEEA	
N#Cc1cccc(N2CCC(N3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)n1	82121810	IXXZVUUMDKUXIN-SFHVURJKSA-N	404.518	2.345	30	50	HEEA	
O=C(N=C1C=CC(=C(O)NCc2ccc(F)cc2)C=C1)N[C@@H]1CCS(=O)(=O)C1	334158588	WVLJKYDYUGXRRX-QGZVFWFLSA-N	405.451	2.149	30	50	HEEA	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc(O)cc1	19880629	IOEOGWBBCFTNIJ-QFEZKATASA-N	418.457	2.208	30	50	HEEA	
O=C(CCCC(=O)N1CCN(c2ccccn2)CC1)/N=C1/N[C@H]2CCCC[C@@H]2S1	41127881	NUMJHCWRCCFVMK-IRXDYDNUSA-N	415.563	2.431	30	50	HEEA	
COc1ccc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1OC	626231	IRJNFFXALBFQFE-OAHLLOKOSA-N	403.394	2.245	30	50	HEEA	biogenic
COCCN1C(=O)C[C@@H](CNc2ccc(Cl)c(C#N)n2)[C@@H]1c1cnn(C(C)C)c1	328608523	ZGYNLNBODFAKQY-VBKZILBWSA-N	416.913	3.032	30	50	HEEA	
COCCCN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	253412393	QWJDHYGTNBAXBW-QMUTUGEISA-N	415.442	2.195	30	50	HEEA	biogenic
C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCC(=O)N(CCc2ccc(OC)cc2)C1	12596841	HKMAXLUZKZFIGT-LJQANCHMSA-N	400.519	2.476	30	50	HEEA	
CC1(C)OB(c2cc(OCCNS(C)(=O)=O)c(Cl)cc2Cl)OC1(C)C	169936491	RFVFRRRRUNIZKZ-UHFFFAOYSA-N	410.128	2.221	30	50	HEEA	
C=CCN(CC=C)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1	12715009	ZVLCCYJKSVFIIT-UHFFFAOYSA-N	407.536	2.150	30	50	HEEA	
Cc1nc(NC(=O)c2cccc([C@]3(C)NC(=O)NC3=O)c2)sc1SCC#N	495168769	CFKYJYCQSBHEHH-KRWDZBQOSA-N	401.473	2.374	30	50	HEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C#N)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	1772491833	BAOMKOXOVLCSLQ-PPXZIYOYSA-N	401.503	2.223	30	50	HEEA	
CCOC(=O)C1=C(N)Oc2ccc(Br)cc2[C@H]1[C@H](C#N)C(=O)OCC	1036313	SXJDCULZDFWMJC-AAEUAGOBSA-N	409.236	2.361	30	50	HEEA	biogenic,in-vitro
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)ccc1O	6781112	KQQRITCBGUBADK-IBGZPJMESA-N	410.426	2.115	30	50	HEEA	
C=CCn1cc(CN2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@H](O)C2)c(C)n1	11937912	SLVJFGQDGNTRLS-DHIUTWEWSA-N	413.541	2.274	30	50	HEEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(CN2CCOCC2)cs1	19873856	HDCHXAIZTPNWSO-GOSISDBHSA-N	418.515	2.435	30	50	HEEA	
C#CCCCS(=O)(=O)N1CC[C@@](c2nc(-c3cccnc3)no2)(C(F)(F)F)C1	952892919	JVBHMGWJGFFFBV-MRXNPFEDSA-N	414.409	2.381	30	50	HEEA	
Cc1ccc(C#N)c(N2C[C@@H]3CCN(C(=O)c4ccc5c(O)ncnc5c4)[C@@H]3C2)n1	1875308211	UUERGTGKANBDFY-QFBILLFUSA-N	400.442	2.261	30	50	HEEA	
C#CCCC1(CCC(=O)N2CCC[C@H]2C(=O)N2CCN(c3nccs3)CC2)N=N1	2325900324	UGEDPWTWGXDPHY-INIZCTEOSA-N	414.535	2.138	30	50	HEEA	
C=CCC(O)(CC=C)CNCc1cccc(OC[C@@H](O)CN2CCN(CC)CC2)c1	20321467	ZLSDRWYOSMCTET-QFIPXVFZSA-N	417.594	2.037	30	50	HEEA	
CCOc1cc(/C=N/N=C(c2ccccc2)C23CN4CN(CN(C4)C2)C3)ccc1O	252320763	QAMNBWPOEMXUQF-XQGGQLNKSA-N	405.502	2.420	30	50	HEEA	
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCC(C)(C)CN(C)C)c1=O	14980409	PWOAQZZWPIVYSG-UHFFFAOYSA-N	402.539	2.197	30	50	HEEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCCc3c[nH]cn3)nc2c1=O	72476301	XBHNVWCFANKKGH-UHFFFAOYSA-N	406.446	2.254	30	50	HEEA	
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	1857524293	PLBHSZGDDKCEHR-FCOYCDTJSA-N	416.514	2.374	30	50	HEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2cc(C3CC3)on2)c1	1875350517	QINIULPOGUUNBG-UHFFFAOYSA-N	410.249	2.234	30	50	HEEA	
CC(C)(C#N)NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1	1180537	UMIZFDFWTRGLJI-SFHVURJKSA-N	401.463	2.360	30	50	HEEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	4148763	HPKNHOGSUNXFFK-ZSSDLHNXSA-N	413.426	2.201	30	50	HEEA	
C#CCCC1(CCC(=O)Nc2ccc(S(=O)(=O)NC3CCOCC3)cc2)N=N1	2325894778	PDCWMJUBSXFQHY-UHFFFAOYSA-N	404.492	2.438	30	50	HEEA	
N=C(N/N=C/c1ccccc1F)S[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	18101852	DLGKEDUVESXVOQ-GTQIFZCBSA-N	414.418	2.447	30	50	HEEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N(C)CCN(CC)CC)C2	23353775	HFTSFTQWSMUMNQ-SFHVURJKSA-N	419.639	2.389	30	50	HEEA	
COc1ccc(NC(O)=C2C=CC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)cc1	334157914	DVNSLHIUGFXEKP-INIZCTEOSA-N	403.460	2.340	30	50	HEEA	
N#Cc1nccnc1N1CCC2(CC1)OCCc1cc(OC[C@H]3CCC(=O)N3)ccc12	1857697062	IVOQMTHWXHPHLY-QGZVFWFLSA-N	419.485	2.074	30	50	HEEA	
CN(C)C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1B1OC(C)(C)C(C)(C)O1	1772572558	PPEZWPFHWRUBCW-UHFFFAOYSA-N	407.150	2.048	30	50	HEEA	
C=CCOc1ccc(Cl)cc1CN1C[C@@H]2CN(C(=O)COCC)C[C@@]2(CO)C1	1772805151	ZYYGXFCKSYOOTG-DYESRHJHSA-N	408.926	2.194	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(F)c2)N=N1	1875387396	GGQVPEWJZLCHJM-KRWDZBQOSA-N	406.483	2.451	30	50	HEEA	
O=C(N=C1C=CC(=C(O)NCCc2ccccc2)C=C1)N[C@@H]1CCS(=O)(=O)C1	334158365	JGNQLTKHIZDQQO-GOSISDBHSA-N	401.488	2.052	30	50	HEEA	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)C1	4180681	PVIULEMZHXUANH-MRXNPFEDSA-N	423.469	2.368	30	50	HEEA	
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	8295249	FOVFLADZRUACHW-FIDHJVLJSA-N	414.476	2.097	30	50	HEEA	biogenic,in-vitro
C=CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12	888088578	GQGYUXQEQNHOHV-IRMTXWDGSA-N	420.469	2.223	30	50	HEEA	
C#C[C@@H](NC(=O)C12CCC(C(=O)N[C@H](C#C)C(C)(C)OC)(CC1)CC2)C(C)(C)OC	2325750095	DNIQVIXOQUHABR-RDNZODCXSA-N	416.562	2.413	30	50	HEEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccccn1	13124746	BKVFFAXUQCGAEU-IBGZPJMESA-N	409.442	2.340	30	50	HEEA	
C#CCCN(C)CC(=O)N1CC[C@](c2nc(-c3ccccn3)no2)(C(F)(F)F)C1	952895282	YYMSPTPRRVQYOV-SFHVURJKSA-N	407.396	2.119	30	50	HEEA	
C=C(C)COc1ccc([C@@H](CC(N)=O)c2c(O)ncc(C(=O)OC)c2O)cc1OC	253623721	IVMPQYRUVSNTDS-CYBMUJFWSA-N	416.430	2.250	30	50	HEEA	biogenic
CC1(C)CC(=O)C(C(=O)CCN2C(=O)c3ccccc3C2=O)=C(N2CCOCC2)C1	1425479	IAXZVPHRYHOUIT-UHFFFAOYSA-N	410.470	2.217	30	50	HEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1OC	13123261	BEEYEJORAHPGAW-IBGZPJMESA-N	411.458	2.239	30	50	HEEA	
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	253535702	LRJOMUJRLNCICJ-FJSPAIORSA-N	402.487	2.128	30	50	HEEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	4148773	WLKANZQYJCAZSY-IGGJQXEISA-N	414.414	2.381	30	50	HEEA	
C#CCCC1(CCC(=O)N2CCC[C@H](NS(=O)(=O)c3cccc(F)c3)C2)N=N1	2325886131	VACPLWXUULMRAD-INIZCTEOSA-N	406.483	2.451	30	50	HEEA	
N#Cc1cccc(N2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)n1	1857693141	JRZPATAVXXGRLA-HXUWFJFHSA-N	410.449	2.368	30	50	HEEA	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(F)cc1F	12379131	SLPDNWYJDFRRLG-UHFFFAOYSA-N	409.462	2.305	30	50	HEEA	
C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O	2986462	JDDDGVZBDJSXEB-QBFSEMIESA-N	402.501	2.140	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cc(F)ccc1F)C2	14733145	DRKOVLDFTZYVLT-QGZVFWFLSA-N	416.472	2.467	30	50	HEEA	
O=C(OCc1ccccc1)N1CC[C@H](CS(=O)(=O)NN=C(O)c2ccccc2)C1	328595877	IHGJSJIWIIDEBD-KRWDZBQOSA-N	417.487	2.484	30	50	HEEA	
Cc1cnc2n1CCN(c1ncc(Cl)cc1S(=O)(=O)N(C)[C@@H](C)CC#N)C2	2325823010	BIACXOUDLJBAQY-LBPRGKRZSA-N	408.915	2.183	30	50	HEEA	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O	1640083	CPJXMXQYRHNIFU-OAHLLOKOSA-N	401.419	2.211	30	50	HEEA	
CCc1nc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cs1	754785005	AFJKAJPTZRUAKT-UHFFFAOYSA-N	414.306	2.387	30	50	HEEA	
COc1ccccc1-n1nnnc1SCC(=O)Nc1cc2c(cc1C#N)OCO2	1424494	QQBMXBWYYGNXMP-UHFFFAOYSA-N	410.415	2.002	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cccc(F)c1F)C2	14741576	ATUGADZBDYRUEN-MRXNPFEDSA-N	416.472	2.467	30	50	HEEA	
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	252428760	ZEKGQEHRWPBNLZ-ACCIJXAFSA-N	403.232	2.247	30	50	HEEA	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)c(OC)c1	1186953	VKBBWNTVKIRGEM-ZMUHTPIZSA-N	424.478	2.434	30	50	HEEA	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCO[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21	241132734	JLGORQKHWLQJNS-OLMNPRSZSA-N	401.463	2.172	30	50	HEEA	
CCCCn1c(=O)nc(O)c2c1nc(CCC(=O)N(C)[C@H](C)C#N)n2CC(C)C	328596767	ZULHJQKDAPEJOK-CQSZACIVSA-N	402.499	2.058	30	50	HEEA	
COc1ccc(CNC(O)=C2C=CC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)cc1	334158157	UVZJSHUSVPRAGJ-KRWDZBQOSA-N	417.487	2.018	30	50	HEEA	
C=CCn1c(N)cc(=O)nc1S[C@H](C)C(=O)Nc1ccc(C(=O)OCC)cc1	1123626	MHHNMHUDOXBGMS-GFCCVEGCSA-N	402.476	2.308	30	50	HEEA	
C=CCn1c(SCC(=O)N2CCOCC2)nc2ccc(Br)cc2c1=O	12379108	RCBYILMYFKBNJY-UHFFFAOYSA-N	424.320	2.296	30	50	HEEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CC[C@@H](N(C)C)C3)nc2c1=O	72409845	HQPYMMCGQRCLAJ-MRXNPFEDSA-N	409.490	2.335	30	50	HEEA	
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	257347844	VUUVQSSKKHJUHI-WBXRMKMLSA-N	406.519	2.144	30	50	HEEA	
C[N+](C)=C1C=CC(=NC(=O)c2[nH][n+]([C@@H]3CCS(O)(O)C3)c3c2CCCC3)C=C1	334158370	JKHYQUJHLPLXES-MRXNPFEDSA-P	404.536	2.297	30	50	HEEA	
CCOc1nc(/N=C(\O)NS(=O)(=O)Oc2ccccc2)nc(-c2ccccc2)n1	3624514	RTEDLJCRYGXRMG-UHFFFAOYSA-N	415.431	2.396	30	50	HEEA	
C#CCN(CC=C)C(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1	14954390	JYUGZRWCGZLVHT-UHFFFAOYSA-N	410.923	2.404	30	50	HEEA	
COc1cc(/C(O)=N/C[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)ccc1C	328602774	CXCUMMYRFDMYQJ-INIZCTEOSA-N	412.490	2.240	30	50	HEEA	
Cc1nc2c(n1CCO)CC[C@H](/N=C(/O)CCCn1nnc(-c3ccccc3)n1)C2	328591674	LTNCVHCLHMGXAK-KRWDZBQOSA-N	409.494	2.132	30	50	HEEA	
O=C(N=C1C=CC(=C(O)Nc2ccc3c(c2)OCO3)C=C1)N[C@@H]1CCS(=O)(=O)C1	334158472	QFGIVBVMQMJBJZ-OAHLLOKOSA-N	417.443	2.061	30	50	HEEA	
C=CCO[C@H]1[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H](OCc2ccc(OC)cc2)[C@@H](O)[C@H]1O	17111529	ZHUWNCGRUWFHCZ-CIQOUTPZSA-N	420.502	2.331	30	50	HEEA	
O=S(=O)(c1ccccc1)[C@@H]1[C@@H]2[C@H]3O[C@H]3[C@H]([C@H]1S(=O)(=O)c1ccccc1)C21CC1	257359250	ZGKNOGYCCWPRKM-UEDNIHKISA-N	416.520	2.479	30	50	HEEA	
CCN1CCN(C[C@H](O)COc2cccc(CN3CCC(C)(C#N)CC3)c2)CC1	95501528	DBCMFBQSJWQPAA-NRFANRHFSA-N	400.567	2.189	30	50	HEEA	
N#Cc1cc(S(=O)(=O)N2CC[C@H](NC(=O)Nc3ccc(F)cc3)C2)ccc1F	488822111	JWBSXVNTYLMPRR-HNNXBMFYSA-N	406.414	2.421	30	50	HEEA	
O=S(=O)(O)c1cc(O)c2c(N=Cc3ccccc3O)cc(S(=O)(=O)O)cc2c1	238808886	DUCCKQSNXPFEGT-UHFFFAOYSA-N	423.424	2.495	30	50	HEEA	
COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(/C(O)=N/Cc2ccc(O)c(F)c2)C1	328604477	KCUPMAHVMYCOMP-CQSZACIVSA-N	419.457	2.499	30	50	HEEA	
Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCOc2ccccc2)cc1	5025369	ORVWFEWYSDHPLG-OEAKJJBVSA-N	418.457	2.257	30	50	HEEA	
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(I)o1)[C@H]1C=C[C@H]2C12CC2	105209489	IGDMRORWPZKYBQ-VSKQTZGSSA-N	408.195	2.415	30	50	HEEA	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2	245324842	AIRUWYNQFSVULX-XHIJEIFJSA-N	410.517	2.105	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@H]2CCCN2C(=O)c2ccc(CNC(C)=O)cc2)N=N1	2325893616	KLEXWGGOKRJPPR-LJQANCHMSA-N	409.490	2.009	30	50	HEEA	
C=C(C)CN(CC)Cc1ccc(OC)c(OC[C@H](O)CN2CCCN(C)CC2)c1	19595165	SVHKOSAESZOIMK-OAQYLSRUSA-N	405.583	2.470	30	50	HEEA	
CN1C[C@@]2([N+](=O)[O-])C(=O)c3ccccc3[C@@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1	248029036	NPEOFMRZVKJMMC-GIVPXCGWSA-N	409.398	2.205	30	50	HEEA	
COc1cccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1OC	902672	SJSWBQNUJXBNKU-OAHLLOKOSA-N	417.421	2.256	30	50	HEEA	biogenic
CCCCOC(O)=C1C=CC(=N/C=C2\C(=O)N([C@H]3CCS(=O)(=O)C3)N=C2C)C=C1	334158037	KEDUFUMLZDPVKH-BOARHDCNSA-N	419.503	2.429	30	50	HEEA	
Cc1c(I)cnc(N2CCC(N(C)CCCO)CC2)c1C#N	225540726	KWDHIHZZJRJHLJ-UHFFFAOYSA-N	414.291	2.149	30	50	HEEA	
N#C[C@@H](C(=O)[C@@H]1COc2ccc(Cl)cc21)c1nc(=N)[nH]c(=Nc2ccccc2)[nH]1	2325744099	MWGMLKUCZVLFBI-LSDHHAIUSA-N	406.833	2.456	30	50	HEEA	
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	257361246	PGQOWJBTWKJAQR-ZVBGZYSKSA-N	419.518	2.159	30	50	HEEA	
CCOC(=O)C1=C(N)Oc2ccc(Br)cc2[C@@H]1[C@@H](C#N)C(=O)OCC	1036312	SXJDCULZDFWMJC-DGCLKSJQSA-N	409.236	2.361	30	50	HEEA	biogenic,in-vitro
Cc1cc(C)c(C#N)c(NC[C@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)n1	299788404	SEUVXTIYSZWABT-FQEVSTJZSA-N	411.550	2.331	30	50	HEEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	252428761	ZEKGQEHRWPBNLZ-PJVDUGBHSA-N	403.232	2.247	30	50	HEEA	
C#Cc1cccc(C(=O)N2CCC(N3CCC(C(=O)NC[C@@H]4CCCO4)CC3)CC2)c1	12579071	VJBOVWBXPYDGEJ-QHCPKHFHSA-N	423.557	2.280	30	50	HEEA	
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@@H](C)C[C@@H]32)C(=O)NC1=S	217691988	VRDFBBPSJLJMTB-RRBXVBTKSA-N	414.487	2.172	30	50	HEEA	
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	253665314	NBMKJKDGKREAPL-QQAAOVSFSA-N	408.922	2.165	30	50	HEEA	investigational
COc1ccccc1/N=C(/Cc1nc2c(O)nc(=O)n(C)c2[nH]c1=O)c1ccccc1	1775971274	QCQXGQLOZLWVBO-HAHDFKILSA-N	417.425	2.095	30	50	HEEA	
C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)c1	4819507	JXQTVCLYIUPSHH-AQTBWJFISA-N	404.378	2.152	30	50	HEEA	
C#CC[C@@]1(C(=O)NC[C@@H]2CN(CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	225747860	CDIHPOCCCVKTMW-GCJKJVERSA-N	407.555	2.252	30	50	HEEA	
CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C	20168607	WQCOYXOBNPFPNI-UHFFFAOYSA-N	404.426	2.069	30	50	HEEA	
C=CCN1C[C@@H](C(=O)N2CCC(n3nccc3NC(=O)CC(C)C)CC2)CC1=O	12584148	NDZPQAMZUPXRKC-INIZCTEOSA-N	401.511	2.066	30	50	HEEA	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(N(C)C)cc1	169299483	XMTUKCOKLQMUHG-URFJDIBFSA-N	415.486	2.251	30	50	HEEA	
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	252428550	LRJOMUJRLNCICJ-LDDHNZGVSA-N	402.487	2.128	30	50	HEEA	biogenic
C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)(C)C)[C@@]12C(=O)Nc1ccccc12	3663007	DMCZPXKWVAASEF-JOCHJYFZSA-N	412.442	2.422	30	50	HEEA	
CCCCc1oc2cc(Br)ccc2c1B1OC(=O)CN(C)CC(=O)O1	169794832	GDJWXQYQKBYCDM-UHFFFAOYSA-N	408.057	2.265	30	50	HEEA	
O=C(c1cnn2c1C[C@H](C/N=C(/O)c1cccc3cc[nH]c13)CC2)N1CCOCC1	328607543	WHHFRFYSPBHOCO-OAHLLOKOSA-N	407.474	2.404	30	50	HEEA	
C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)C[C@H]1NC(=O)c3ccccc31)C2	14542162	BWHITLIOZYAPMQ-QGZVFWFLSA-N	408.458	2.005	30	50	HEEA	
COC(=O)CC1(NC(=O)C(O)=Nc2ccc(N3C(=O)CCC3=O)c(C)c2)CCCC1	328596542	BDTSXIDINQQTDT-UHFFFAOYSA-N	415.446	2.229	30	50	HEEA	
COc1ccc(N/C(C)=C2/C(=O)C(=O)N(CCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	100635931	RGFGIKCGKNMGPN-HJDVLLJCSA-N	411.414	2.434	30	50	HEEA	
CN1C(=O)C[C@@H](C/N=C(/O)CCn2cncn2)[C@@H]1c1cnn(Cc2ccccc2)c1	328603482	GDRJFIBVJQLVAJ-LAUBAEHRSA-N	407.478	2.089	30	50	HEEA	
Cc1ccc(-c2nc(C#N)c(N3CCC(S(=O)(=O)N4CCOCC4)CC3)o2)cc1	1857799571	LSXKDVBQXRCTDO-UHFFFAOYSA-N	416.503	2.153	30	50	HEEA	
C#CCCC1(CCC(=O)NC[C@H](Cc2cccc(F)c2)C(=O)N2CCOCC2)N=N1	2325894937	YXZGKRMYIAQGGL-SFHVURJKSA-N	414.481	2.315	30	50	HEEA	
CC(C)=C(C)C(=O)N1CC[C@@H]2CC[C@@H](NC(=O)c3cc(C)nc4c(C#N)cnn34)[C@@H]21	2325872796	NGQXQGYFWYSYHC-KVSKMBFKSA-N	406.490	2.375	30	50	HEEA	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1	17146623	WHANDJPZRNYIID-LJQANCHMSA-N	419.485	2.486	30	50	HEEA	
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	306122355	SYWHXTATXSMDSB-UWYAYLEVSA-N	422.493	2.445	30	50	HEEA	
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	254019883	ZOCUOMKMBMEYQV-MCHRFJOXSA-N	420.477	2.221	30	50	HEEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	4148775	WLKANZQYJCAZSY-FNDUUJAJSA-N	414.414	2.381	30	50	HEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@@]21C	257357142	MHKSVJLDCGZOIC-OQXZECJISA-N	402.487	2.273	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(C)Cc1nc(C)cs1)C2	14750889	RKGOLHYLVIIQTA-MRXNPFEDSA-N	415.563	2.296	30	50	HEEA	
C=CC(=O)N1CCC(C(=O)N2CCc3nc(O)c(C#N)cc3C2)(c2ccccc2)CC1	1875369528	UETFRZPXMNASTK-UHFFFAOYSA-N	416.481	2.290	30	50	HEEA	
CCCCOC(O)=C1C=CC(=NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)N=C2C)C=C1	2082927035	KEDUFUMLZDPVKH-KRWDZBQOSA-N	419.503	2.429	30	50	HEEA	
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(I)o1)[C@H]1C=C[C@H]2C12CC2	105209494	IGDMRORWPZKYBQ-YRDMHKETSA-N	408.195	2.415	30	50	HEEA	
N/C(=N\c1nc(CSc2nnnn2-c2ccccc2)cc(=O)[nH]1)Nc1ccccc1	1869127	REBKNJAARCSCLL-UHFFFAOYSA-N	419.474	2.096	30	50	HEEA	
C=CCOc1c(Br)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC	2914868	LYQUUCSCLFTWAO-UHFFFAOYSA-N	409.236	2.456	30	50	HEEA	
Cc1ccc2c(C)nc(N/C(N)=N/S(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2c1	8684795	GZMKBMQRQHHQAN-UHFFFAOYSA-N	400.420	2.270	30	50	HEEA	aggregator
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)[C@H]1CCCO1	245326150	JMYXXHYELQOIDT-UZAQASBGSA-N	414.936	2.116	30	50	HEEA	
COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(Cc2cc(OC)c3c(c2)OCO3)C1	328605213	MMPXMOGZWZSKBR-HNNXBMFYSA-N	416.478	2.478	30	50	HEEA	
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	1772492781	OOZLNSVJBRRYGS-ZGLLYMHLSA-N	416.514	2.374	30	50	HEEA	
C/C(Cl)=C/Cn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	1273731	NFINNCBCGQNLHK-HSKYVWOFSA-N	400.870	2.412	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1ccccc1C)C2	14752821	URPUHDQMGZQXRC-HXUWFJFHSA-N	407.562	2.412	30	50	HEEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cccnc1	13124726	MBMFZXINXYCASM-IBGZPJMESA-N	409.442	2.340	30	50	HEEA	
C=CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@@H](CC(=O)O)S1	4679962	ICPGPLPVBXVVPU-VQGSWFTOSA-N	412.265	2.410	30	50	HEEA	
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	3875333	ALEXXDVDDISNDU-JZYPGELDSA-N	404.503	2.352	30	50	HEEA	endogenous,investigational
C/C(=N\Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1cccc([N+](=O)[O-])c1	12343326	NGCUIHSSBDGQCS-OEAKJJBVSA-N	412.454	2.053	30	50	HEEA	
CC1(C)CC(=O)C(=CNCCN2CCN(C(=S)NC3CCCCC3)CC2)C(=O)C1	100424273	LJBQXPCHXLOVFN-UHFFFAOYSA-N	420.623	2.243	30	50	HEEA	
C#CCN1C(=O)[C@](O)(CC(=O)c2c(C)n[nH]c2C)c2cc(Br)ccc21	4554230	FJSBLUNSDMWXRB-SFHVURJKSA-N	402.248	2.229	30	50	HEEA	
COc1cc(Nc2cnc(C#N)c(O[C@@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1	209540368	IENLGMOXAQMNEH-ZDUSSCGKSA-N	408.466	2.225	30	50	HEEA	
C/C(Cl)=C\Cn1c(N/N=C\c2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C	33423191	RMAJNBSBPWMPAY-CNXORRMTSA-N	415.885	2.078	30	50	HEEA	
C[C@H](/N=C(/O)C(C)(C)C)C(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CO)cc1	328592628	QEAFEYWQQZOWNC-ZFWWWQNUSA-N	411.524	2.162	30	50	HEEA	
CC1(C(=O)N=c2nc[nH]n2-c2ncccn2)CCN(c2ccc(Cl)cc2C#N)CC1	1875315834	JLCYLSXDFRLPHC-UHFFFAOYSA-N	422.880	2.249	30	50	HEEA	
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	257347845	VUUVQSSKKHJUHI-WSWZUSLFSA-N	406.519	2.144	30	50	HEEA	
CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1	725008	NYHWBQSUAIMRDR-UHFFFAOYSA-N	402.451	2.031	30	50	HEEA	
C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)[C@@H]1CC(=O)Nc3ccccc31)C2	14537362	HNVNJLYTUWFGRK-OAHLLOKOSA-N	408.458	2.257	30	50	HEEA	
C=CCS(=O)(=O)NCc1cccnc1N1CCN(c2ccccc2OC)CC1	55090398	GRAHFHBOCDIFFH-UHFFFAOYSA-N	402.520	2.022	30	50	HEEA	
CCOC(=O)CN1C(=O)[C@](O)(CC(=O)/C=C\c2ccc3c(c2)OCO3)c2ccccc21	16184307	HFEYANZCSPBNRM-LSYMRDCYSA-N	423.421	2.185	30	50	HEEA	
Cn1ccc(=O)c(OCc2ccccc2)c1C(=O)N1CCCn2nc(C#N)cc2C1	2356166818	AYWQTMSAJQAUIQ-UHFFFAOYSA-N	403.442	2.079	30	50	HEEA	
CC(=O)OC[C@H](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	257356045	FJSXDWMCUAMJMB-USJUVAGOSA-N	402.487	2.128	30	50	HEEA	
COc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(OC)c(OC)c2)cc1	30860522	FCJYNSJJIPTBDO-MTJSOVHGSA-N	416.459	2.415	30	50	HEEA	
C=CCC(O)(CC=C)CNCc1cccc(OC[C@H](O)CN2CCN(CC)CC2)c1	20321461	ZLSDRWYOSMCTET-JOCHJYFZSA-N	417.594	2.037	30	50	HEEA	
Cc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1	33619514	GRQMYHMTYSLZSE-MSXFZWOLSA-N	420.448	2.376	30	50	HEEA	
CN1C(=O)C[C@@H](C/N=C(/O)c2cccc[n+]2[O-])[C@@H]1c1cnn(Cc2ccccc2)c1	328607932	XPIRXVIMEQXGMN-LAUBAEHRSA-N	405.458	2.089	30	50	HEEA	
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	5562659	XDJKSGXGDANPPR-GOSISDBHSA-N	409.398	2.309	30	50	HEEA	
Cc1cccc(C/C(O)=N/C[C@H]2CCn3ncc(C(=O)N4CCN(C)CC4)c3C2)c1	328605664	OPIKEVFTQZLKFX-IBGZPJMESA-N	409.534	2.341	30	50	HEEA	
CN1C(=O)C[C@@H](C/N=C(/O)c2ccc[n+]([O-])c2)[C@@H]1c1cnn(Cc2ccccc2)c1	328606702	SMEYGDCBGDWDHC-GHTZIAJQSA-N	405.458	2.089	30	50	HEEA	
C#CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	2972313	QZVBMWLSWBTHRA-UHFFFAOYSA-N	423.288	2.068	30	50	HEEA	
C=CCN1C(=O)/C(=C/c2cc(Br)cc(OC)c2OC)C(=O)NC1=S	683810	IMDADKSCHUUIHR-YRNVUSSQSA-N	411.277	2.279	30	50	HEEA	
Cc1ncc2c(c1C#N)CCN(C(=O)Cn1nc(-c3ccccc3)nc1[C@H](C)N)C2	1857707701	YPSCSRULXWXPPA-AWEZNQCLSA-N	401.474	2.125	30	50	HEEA	
C=CCn1ncc(CN2C[C@@H]3[C@H](CNC(=O)CSCC)[C@H]4CC[C@]3(C2)O4)c1C	1857724433	DJTUZYBXDBXMSN-QEUVDIPISA-N	404.580	2.226	30	50	HEEA	
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	257358713	VXLNNRNWOGKRPL-CYYHDTDOSA-N	402.487	2.128	30	50	HEEA	
Cc1nc(C#N)c(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)o1	227154634	VBQWAEHODHNHBN-UHFFFAOYSA-N	400.382	2.384	30	50	HEEA	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(OC)cc1	13942637	OKSUDTLKDPDEFC-UHFFFAOYSA-N	403.508	2.036	30	50	HEEA	
N#Cc1cccc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)c1	1857738133	SBKQDCCBDWMIGJ-UHFFFAOYSA-N	419.485	2.011	30	50	HEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]21C	257357048	LUROGHOZLOFASD-ITZWKHCVSA-N	400.471	2.049	30	50	HEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@@]21C	257357049	LUROGHOZLOFASD-OQXZECJISA-N	400.471	2.049	30	50	HEEA	
CC(=O)N=C1C=CC(=N/C(O)=C2\NN([C@H]3CCS(=O)(=O)C3)C3=C2CCCC3)C=C1	334158273	CKBAKRDDKAIXIJ-ZWNLZSFTSA-N	416.503	2.103	30	50	HEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2cc(C3CC3)no2)c1	1875350456	NSIWVQICMAAFJT-UHFFFAOYSA-N	410.249	2.234	30	50	HEEA	
C[C@H]1CN(C2=C(Cl)C(=O)C(N3C[C@@H](C)O[C@H](C)C3)=C(Cl)C2=O)C[C@H](C)O1	101263709	JLFWXWMIHWGSCL-HUVAQWKNSA-N	403.306	2.257	30	50	HEEA	
N#C[C@@H](C(=O)[C@H]1COc2ccc(Cl)cc21)c1nc(=N)[nH]c(=Nc2ccccc2)[nH]1	2325744097	MWGMLKUCZVLFBI-GJZGRUSLSA-N	406.833	2.456	30	50	HEEA	
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	245255294	HDEDWNHZBWFQCB-LDDHNZGVSA-N	404.503	2.352	30	50	HEEA	
N#Cc1c(NC(=O)CN2CCN(C(=O)[C@@H]3CCCO3)CC2)sc2c1CCCCC2	35800914	PASOLOLOKZKNCQ-KRWDZBQOSA-N	416.547	2.150	30	50	HEEA	
N#Cc1cccnc1N1CCC(N2CCC[C@H](C(=O)NCc3ccccn3)C2)CC1	82115618	DHOZMURYLFYWBI-IBGZPJMESA-N	404.518	2.345	30	50	HEEA	
Cc1cn2cc(CNC(=O)c3ccc(CN4CCC[C@@H](C#N)C4)[nH]c3=O)nc2s1	77287419	LPSHSUUFLLJEHN-AWEZNQCLSA-N	410.503	2.058	30	50	HEEA	
O=C(C[C@@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(C(=O)O)cc1	4980169	CISFWUCVEZZPFC-VVSAQIQQSA-N	402.457	2.397	30	50	HEEA	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	6812761	ZCHLTXFYBNXJDL-IBGZPJMESA-N	405.458	2.178	30	50	HEEA	
C=CCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3ccccc3nc21	100633080	ZWDOCXBPVPXPFQ-UHFFFAOYSA-N	406.467	2.456	30	50	HEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C#N)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	1772491827	BAOMKOXOVLCSLQ-DQDMJRCKSA-N	401.503	2.223	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NC1Cc3ccccc3C1)C2	14535215	YEXWLSWPUZCVNF-LJQANCHMSA-N	406.530	2.156	30	50	HEEA	
C=CCn1nc(C(=O)NCc2ccccc2)c2c1CCN(CC(=O)N(CC)CC)C2	14749565	ZOOIBIAXXPXOEX-UHFFFAOYSA-N	409.534	2.226	30	50	HEEA	
C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1)c1ccccc1	38194585	FTNOYXMQEWBDEU-QFEZKATASA-N	420.448	2.457	30	50	HEEA	
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	1772491492	PLBHSZGDDKCEHR-PTWCGTSTSA-N	416.514	2.374	30	50	HEEA	
N#CCCN1CCN(C(=O)CN2C(=O)c3ccccc3Sc3ncccc32)CC1	218190039	KBOJYRAOTIVVHE-UHFFFAOYSA-N	407.499	2.251	30	50	HEEA	
Cc1c(C#N)c(NC(=O)CN2CC[S@@](=O)C[C@H]2C)n(-c2ccc(F)cc2)c1C	230157649	GBFSFWDZBMOWOY-DBDZUICISA-N	402.495	2.496	30	50	HEEA	
Cc1c(C#N)c(NC(=O)CN2CCc3c(O)nc(O)nc3C2)n(-c2ccccc2)c1C	2325850615	CSFBEEBULLEWSS-UHFFFAOYSA-N	418.457	2.164	30	50	HEEA	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1	19884887	ZUPXBUCGWQUSOW-LJQANCHMSA-N	412.442	2.199	30	50	HEEA	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)[C@H]1CCCO1	245325279	DYTHVPBTNIIRJX-BSYAPOIXSA-N	400.909	2.120	30	50	HEEA	
O=C(/C=C1\NCCN1CCN1CCN/C1=C\C(=O)c1ccccc1)c1ccccc1	252478417	ALYSWIOCBWGAJB-GJHDBBOXSA-N	402.498	2.245	30	50	HEEA	
N#Cc1ccc(N2CCC(N3CCC[C@H](C(=O)NCc4cccnc4)C3)CC2)nc1	82108612	BFDSMSMTJYKQBE-FQEVSTJZSA-N	404.518	2.345	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1)c1ccccc1	19882808	NFJXJKPCMOJEQE-HXUWFJFHSA-N	407.470	2.382	30	50	HEEA	
COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc2c(c1)n(C)c(=O)n2C	217697368	CDVOUPGHPMYYJG-OAHLLOKOSA-N	420.421	2.415	30	50	HEEA	biogenic
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCO[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21	241132735	JLGORQKHWLQJNS-QGTPRVQTSA-N	401.463	2.172	30	50	HEEA	
C[C@H]1CN(C2=C(Cl)C(=O)C(N3C[C@H](C)O[C@H](C)C3)=C(Cl)C2=O)C[C@@H](C)O1	780275	JLFWXWMIHWGSCL-BKUVIOGVSA-N	403.306	2.257	30	50	HEEA	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)[C@H]1CCCO1	245255658	JZKSOGPAQKMPAQ-BSYAPOIXSA-N	400.909	2.120	30	50	HEEA	
C#C[C@H](NC(=O)C12CCC(C(=O)N[C@H](C#C)C(C)(C)OC)(CC1)CC2)C(C)(C)OC	2325750093	DNIQVIXOQUHABR-ISVJADKWSA-N	416.562	2.413	30	50	HEEA	
C=CCOc1cccc(C(=O)N2CCc3c(cnc(C)c3CNS(C)(=O)=O)C2)c1	12455929	GNGMWGIZZGKJRS-UHFFFAOYSA-N	415.515	2.203	30	50	HEEA	
C[C@H]1CN(C2=C(Cl)C(=O)C(N3C[C@H](C)O[C@H](C)C3)=C(Cl)C2=O)C[C@H](C)O1	100090130	JLFWXWMIHWGSCL-FIQHERPVSA-N	403.306	2.257	30	50	HEEA	
C#CCN(Cc1ccco1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1	20778038	RMYQJAFMEUPQKS-HXUWFJFHSA-N	417.531	2.474	30	50	HEEA	
N#Cc1ccc(N2CCC(N3CCC[C@@H](C(=O)NCc4ccccn4)C3)CC2)nc1	82120104	FEJICLDJWSZSRV-LJQANCHMSA-N	404.518	2.345	30	50	HEEA	
C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	2911644	DXCMFSYFEBMHOD-UHFFFAOYSA-N	404.488	2.197	30	50	HEEA	
COC(=O)c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1	6007979	NDOPSDFFHKCNTE-GKXUUXLPSA-N	410.455	2.424	30	50	HEEA	
COC(=O)c1nsc(N=C(O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1	328595120	LJZJILAQVSZNFO-UHFFFAOYSA-N	424.504	2.330	30	50	HEEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1	1857719770	VAHRIWZENQHLKZ-INIZCTEOSA-N	404.492	2.089	30	50	HEEA	
CN(C(=S)S[C@](C)(C#N)CCC(=O)ON1C(=O)CCC1=O)c1ccncc1	97944302	DDFYYWVROUGVQD-KRWDZBQOSA-N	406.489	2.206	30	50	HEEA	
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	118912959	PLBHSZGDDKCEHR-PMZNRXFLSA-N	416.514	2.374	30	50	HEEA	
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	1772491754	IABSYWJWIJHHAI-ALGKDEKDSA-N	404.503	2.352	30	50	HEEA	
N#Cc1ccccc1C(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1	1857715440	RMLFVELHGAHFIX-UHFFFAOYSA-N	419.485	2.011	30	50	HEEA	
C=C(C)CN(CC)Cc1ccc(OC)c(OC[C@@H](O)CN2CCCN(C)CC2)c1	19595163	SVHKOSAESZOIMK-NRFANRHFSA-N	405.583	2.470	30	50	HEEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O	105214858	LDQXAOQVUJRIDO-RFEOGISBSA-N	406.192	2.204	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCCc1cccs1)C2	14539291	AMZRIXBAEXTFAA-KRWDZBQOSA-N	413.591	2.208	30	50	HEEA	
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	257358715	VXLNNRNWOGKRPL-LDDHNZGVSA-N	402.487	2.128	30	50	HEEA	
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	5562661	XDJKSGXGDANPPR-SFHVURJKSA-N	409.398	2.309	30	50	HEEA	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCN1CCOCC1	96551389	JWXPPLMJDSRBNO-UHFFFAOYSA-N	404.923	2.308	30	50	HEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C	257357050	LUROGHOZLOFASD-QIRVBROGSA-N	400.471	2.049	30	50	HEEA	
Cc1cc(C(=O)NC[C@H]2[C@H]3CN(c4nccnc4C#N)C[C@]34CC[C@H]2O4)ccc1F	1857731086	KAEMZPIAUSHTQG-XKIVJUNCSA-N	407.449	2.210	30	50	HEEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3cccnc3OC)CC2)C1=O	12054734	FUDXEJDZKFBETP-NRFANRHFSA-N	400.479	2.219	30	50	HEEA	
COc1ccc(N/C(N)=N\c2nc(CSc3nnc(C)s3)cc(=O)[nH]2)cc1	3770907	ZSPLVCOBGUAUGK-UHFFFAOYSA-N	403.493	2.289	30	50	HEEA	
COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ccnc(OC)c1C#N)C2	95364319	YNQDJXJCNFNPIB-HMFYCAOWSA-N	400.523	2.306	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1cccc(C)c1)C2	14747947	DKODSBAAJZLPLA-HXUWFJFHSA-N	407.562	2.412	30	50	HEEA	
N#Cc1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)sc2c1CCCC2	4680933	HCRLFRISRPYJMC-UHFFFAOYSA-N	401.469	2.282	30	50	HEEA	
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	252428763	ZEKGQEHRWPBNLZ-YLGKGTPLSA-N	403.232	2.247	30	50	HEEA	
COC(O)=C1C=CC(=NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)C=C1	334158308	FTHFSZGJCIXPEC-OAHLLOKOSA-N	417.487	2.245	30	50	HEEA	
Cc1cc(C)c(C#N)c(N2C[C@@H]3[C@H](CNC(=O)c4cccnc4)[C@H]4CC[C@]3(C2)O4)n1	1857721035	WQJHPHSMCDXHTG-DZCCDHAISA-N	403.486	2.379	30	50	HEEA	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	6812766	ZCHLTXFYBNXJDL-LJQANCHMSA-N	405.458	2.178	30	50	HEEA	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccccc1O	101122350	CXWZWZLKEXDQLL-QFEZKATASA-N	418.457	2.208	30	50	HEEA	
CN1CCN(C(=O)c2cnn3c2C[C@H](C/N=C(/O)CCc2ccsc2)CC3)CC1	328604427	JSJVUNSTYMEECJ-QGZVFWFLSA-N	415.563	2.484	30	50	HEEA	
CNC(=O)Cc1nc(-c2cccc(N3CCCC3=O)c2)n(-c2ccc(C#N)cc2)n1	1857679081	FMHACWHFRSPIDK-UHFFFAOYSA-N	400.442	2.221	30	50	HEEA	
COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCC(N)=O	647538	JYGYBRQOGJLVFB-WSDLNYQXSA-N	413.455	2.025	30	50	HEEA	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)[C@H]1CCCO1	245327234	NPHLZQYLUFJOGH-AYSBOSTJSA-N	418.899	2.260	30	50	HEEA	
COC(=O)[C@H]1C[C@H]2CN(C(=O)c3ccc(C#N)cc3)CC(=O)N2[C@H]1c1ccccc1	1857728819	NKHMHGFZJKJSDT-ZJOUEHCJSA-N	403.438	2.145	30	50	HEEA	
C=CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(C)C[C@@H](C)NC(=O)COCC=C	1875293935	IGWGFHUJVJFTPL-IAGOWNOFSA-N	411.543	2.402	30	50	HEEA	
C#CCCC1(CCC(=O)Nc2ccc(OC)c(S(=O)(=O)N[C@@H]3CCOC3)c2)N=N1	2325894605	BLQAEETZHDSYSW-OAHLLOKOSA-N	420.491	2.057	30	50	HEEA	
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	3881638	MOVRKLZUVNCBIP-RFZYENFJSA-N	400.471	2.337	30	50	HEEA	biogenic,in-man
C[C@H](NC(=O)[C@@H]1CCC(=O)N1Cc1cccc(C#N)c1)c1ccc2c(c1)NC(=O)CO2	170608133	GCBXLSMWLDGDAE-LIRRHRJNSA-N	418.453	2.258	30	50	HEEA	
C#CCCC1(CCC(=O)NCc2ccccc2OCC(=O)NC[C@H]2CCCO2)N=N1	2325894907	XIGXRCJUNNIZMK-GOSISDBHSA-N	412.490	2.333	30	50	HEEA	
Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)o1	4756011	AIVHZVNOTHWHAL-SFHVURJKSA-N	400.431	2.482	30	50	HEEA	
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCn1nnnc1CN1CCOCC1	19228436	DHKPMHZHDIDLOK-RTWAWAEBSA-N	422.533	2.370	30	50	HEEA	
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	4870730	NFNDFYVNDUYUKZ-SFHVURJKSA-N	409.398	2.309	30	50	HEEA	
C=CCN(Cc1cc(-c2ccccn2)ccc1OCC(=O)O)[C@H]1CCS(=O)(=O)C1	1506421795	LQJSBZQYQHAVOU-SFHVURJKSA-N	416.499	2.387	30	50	HEEA	
C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCN[C@H](C)C3)nc2c1=O	72432838	KJZWWKLUGZCHFX-CQSZACIVSA-N	411.893	2.436	30	50	HEEA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O	100564027	LDQXAOQVUJRIDO-WOYQOKQOSA-N	406.192	2.204	30	50	HEEA	
COc1cc(C#N)ccc1OCCCC(=O)N1CCC[C@H](CN2CCOCC2)C1	225757859	PRIZTYZCZGQGQI-LJQANCHMSA-N	401.507	2.297	30	50	HEEA	
N#Cc1cnn2c(O)cc(CN[C@@H](CCO)c3ccc(Br)cc3)nc12	2325850126	MRCPMOQUINSLRE-HNNXBMFYSA-N	402.252	2.282	30	50	HEEA	
COCCn1cc([C@H]2[C@H](C/N=C(/O)c3cnc(C)[nH]3)CC(=O)N2C(C)(C)C)cn1	328604873	LRGLRWPOACVHBI-KBXCAEBGSA-N	402.499	2.254	30	50	HEEA	
C[C@H](c1ccccc1)N1C[C@H](C(=O)NS(=O)(=O)Cc2ccccc2C#N)CC1=O	2325819590	KGMWBEVBMNBXFG-DNVCBOLYSA-N	411.483	2.114	30	50	HEEA	
CN(C)CCOc1ccccc1C(=O)N1C[C@@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12	2325703185	QZVQASUSEZSQIV-WAIKUNEKSA-N	404.470	2.113	30	50	HEEA	
C[C@]12CC[C@@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@]13O[C@@H]3[C@H](O)[C@@H]2c1ccc(=O)oc1	5764372	FRYICJTUIXEEGK-TVVPZSOISA-N	416.514	2.344	30	50	HEEA	
O=C(N=C1C=CC(=C(O)Nc2nc3ccccc3[nH]2)C=C1)N[C@H]1CCS(=O)(=O)C1	334158262	CEBVAKJXUKBLLK-AWEZNQCLSA-N	413.459	2.208	30	50	HEEA	
Cc1c(S(=O)(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)sc2ccc(C#N)cc12	1857714643	FPWMWYCMDZLISQ-APWZRJJASA-N	417.512	2.193	30	50	HEEA	
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	253527885	PGQOWJBTWKJAQR-DFLMHGCXSA-N	419.518	2.159	30	50	HEEA	
CCOC(=O)C1=C(N)Oc2ccc(Br)cc2[C@H]1[C@@H](C#N)C(=O)OCC	588758	SXJDCULZDFWMJC-YPMHNXCESA-N	409.236	2.361	30	50	HEEA	biogenic,in-vitro
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O	2838170	VPGGWDGNPGENHB-UHFFFAOYSA-N	405.451	2.146	30	50	HEEA	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccccc1OC	20018383	CVOCLUMOAHDOCL-UHFFFAOYSA-N	403.508	2.036	30	50	HEEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCNC(=O)OC(C)(C)C)cc1	197382486	IFWYDEPNEKFVRX-UHFFFAOYSA-N	403.497	2.258	30	50	HEEA	
CCOC(=O)c1c(C(=O)c2cc[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n[nH]c1C	5318495	IGQRZGWOXFBBKX-UHFFFAOYSA-O	423.405	2.204	30	50	HEEA	
CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)CC#N)cc2)ccc1C	170610525	BFKOSLSQURJISI-UHFFFAOYSA-N	407.473	2.052	30	50	HEEA	
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@H](C)C[C@@H]32)C(=O)NC1=S	248340970	VRDFBBPSJLJMTB-KRYHZZBUSA-N	414.487	2.172	30	50	HEEA	
CC#CC(=O)N1CCC([C@H](Cc2cccc(OC)c2)N(C)C(=O)c2ccn(C)n2)CC1	12450875	PZNAJCHZMXQXPN-QFIPXVFZSA-N	422.529	2.374	30	50	HEEA	
Cc1cc(F)cc(/C(O)=N/C[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)c1	328602359	BJKLJCZFZRHRQO-OAHLLOKOSA-N	400.454	2.370	30	50	HEEA	
CCn1cc(/N=C2\S[C@H](CC(=O)NC)C(=O)N2Cc2ccc(C)c(OC)c2)cn1	1875252669	AUKBTZPCAKGIQK-HLGQQVFSSA-N	415.519	2.488	30	50	HEEA	
C=CCOCC(=O)NC[C@H]1CCCCN1C(=O)[C@@H](CC=C)NC(=O)OC(C)(C)C	1875294560	IYNLHKYJDSOLHG-IAGOWNOFSA-N	409.527	2.156	30	50	HEEA	
CC(=NNS(=O)(=O)c1ccc(C)cc1)/C(C)=N/NS(=O)(=O)c1ccc(C)cc1	1501047347	SQLSELILXSFDIW-CJLQHAEYSA-N	422.532	2.312	30	50	HEEA	
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1	19794397	KZGIZARUVKJWDD-MRXNPFEDSA-N	400.318	2.397	30	50	HEEA	
O=c1cc(N2CCOCC2)cnn1[C@@H]1CCCN(CC(O)=Nc2cccc(F)c2)C1	328607589	WPYLZSSZOURENU-GOSISDBHSA-N	415.469	2.144	30	50	HEEA	
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	1772491755	IABSYWJWIJHHAI-WZJSEDJMSA-N	404.503	2.352	30	50	HEEA	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O	2837806	ZPMGNTABPTWLHA-OAHLLOKOSA-N	401.488	2.396	30	50	HEEA	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/NS(=O)(=O)c2ccccc2)c1	100450585	JUMAPUVXENXEPS-OVCLIPMQSA-N	400.210	2.375	30	50	HEEA	
CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(OC)c(OC)c1	139895849	ZNVQSMZKLSSQDP-ISCHQEKSSA-N	423.462	2.131	30	50	HEEA	
CS(=O)(=O)OC[C@]12CC=CC[C@@]1(COS(C)(=O)=O)Cc1ccccc1C2	101138846	BPIQVOHODBECBR-HDICACEKSA-N	400.518	2.060	30	50	HEEA	
C#CCCN(C)CC(=O)N1CC[C@@](c2nc(-c3ccccn3)no2)(C(F)(F)F)C1	952895278	YYMSPTPRRVQYOV-GOSISDBHSA-N	407.396	2.119	30	50	HEEA	
CNC(=O)C1(NS(=O)(=O)c2ccc(C#N)c(Br)c2)CCCCC1	2325746757	RBBACDLXENLICJ-UHFFFAOYSA-N	400.298	2.048	30	50	HEEA	
CCn1cc(/N=C2\S[C@@H](CC(=O)NC)C(=O)N2Cc2ccc(C)c(OC)c2)cn1	1875252668	AUKBTZPCAKGIQK-DVCONVQISA-N	415.519	2.488	30	50	HEEA	
C#CCCC1(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)N=N1	2325900263	RHIFMPZIWZEMOT-UHFFFAOYSA-N	424.910	2.147	30	50	HEEA	
C#CCCC1(CCC(=O)N2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)N=N1	2325894758	MYDVPFLNFFYJAH-UHFFFAOYSA-N	406.483	2.451	30	50	HEEA	
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	252444040	VIVHBVHMYYNJPX-YZGWKJHDSA-N	422.445	2.377	30	50	HEEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccnc1	13124727	MBMFZXINXYCASM-LJQANCHMSA-N	409.442	2.340	30	50	HEEA	
C[C@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)N1CCCC1	1857799920	NSBOMOBPSKCTKZ-CQSZACIVSA-N	403.508	2.360	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2c2cn(C)cn2)N=N1	2325893717	WIHPCMWIQAWUDT-HZPDHXFCSA-N	414.510	2.452	30	50	HEEA	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC(C)(C)C#N)cc1	949176	YZEAKALNDYLLTA-LJQANCHMSA-N	413.499	2.229	30	50	HEEA	
O=C(CCC(=O)N1CCN(c2ccccn2)CC1)/N=C1\N[C@H]2CCCC[C@H]2S1	41127867	LFWNWZJGAMBVBB-JKSUJKDBSA-N	401.536	2.041	30	50	HEEA	
Cc1cc(C#N)ccc1CN1CCC[C@H](n2ncc(N3CCN(C)CC3)cc2=O)C1	328603466	GCGJWGDLHAFXQN-NRFANRHFSA-N	406.534	2.012	30	50	HEEA	
C#CC[C@]1(O)C[C@@H](C(=O)NC[C@@H]2C=CCN2C(=O)c2cccc(-n3cccc3)c2)C1	2325872445	YBPBRRKYUDNMJR-ZCVJKFOLSA-N	403.482	2.139	30	50	HEEA	
C/N=C(/O)c1ccc(N2CCC[C@H](c3n[nH]cc3C(=O)N(C)C)C2)c([N+](=O)[O-])c1	328605437	NQLWPPATWMBUAK-ZDUSSCGKSA-N	400.439	2.338	30	50	HEEA	
C=CCN1C[C@H](C(=O)N2CCC3(CCc4c(O)nc(C5CC5)nc43)CC2)CCC1=O	1857718783	SRRNTHNTQXXGKG-MRXNPFEDSA-N	410.518	2.291	30	50	HEEA	
C=CCN(C(=O)c1cc(COc2c(F)cccc2F)on1)[C@@H]1CCS(=O)(=O)C1	19837085	MWBVEGIGSLHWOS-GFCCVEGCSA-N	412.414	2.347	30	50	HEEA	
C=CCc1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)ccc1OC	91974247	RIHAMUJHEMDQHJ-RTWAWAEBSA-N	402.535	2.359	30	50	HEEA	
N#Cc1cccnc1N1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1	1857703277	PDYDSYWJANSCMZ-HXUWFJFHSA-N	410.449	2.368	30	50	HEEA	
CCCCn1c(=O)nc(O)c2c1nc(CCC(=O)N(C)[C@@H](C)C#N)n2CC(C)C	328596766	ZULHJQKDAPEJOK-AWEZNQCLSA-N	402.499	2.058	30	50	HEEA	
O=C(N=C1C=CC(=C(O)NCCc2ccc(F)cc2)C=C1)N[C@@H]1CCS(=O)(=O)C1	334158105	QIKSNZDLDXKACK-GOSISDBHSA-N	419.478	2.191	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1c(F)cccc1F)C2	14533992	XKJGHXQEMFQYGO-OAHLLOKOSA-N	416.472	2.467	30	50	HEEA	
C=CCOc1ccccc1CN1CCc2nnc(CNC(=O)c3ccccn3)n2CC1	19798651	CBMVSVMDNIOOLF-UHFFFAOYSA-N	418.501	2.226	30	50	HEEA	
N#Cc1cc(C#N)c(SCC(=O)Nc2nc3ccc(C(=O)O)cc3s2)nc1N	826766721	PFVWSTLENNIIKO-UHFFFAOYSA-N	410.440	2.446	30	50	HEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cn2)c1	1875350542	RGNGUFSSGHZRNR-UHFFFAOYSA-N	414.668	2.417	30	50	HEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2cn3ccccc3n2)c1	754773467	WMOOXVJLGXNKBH-UHFFFAOYSA-N	419.260	2.016	30	50	HEEA	
C=CCn1c(N)cc(=O)nc1S[C@@H](C)C(=O)Nc1ccc(C(=O)OCC)cc1	1123628	MHHNMHUDOXBGMS-LBPRGKRZSA-N	402.476	2.308	30	50	HEEA	
CC(C)C(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	12124163	SAWUPZXCFXMGCB-SFHVURJKSA-N	423.561	2.292	30	50	HEEA	
N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(CCc4ccccn4)C3)CC2)cn1	95390716	BCSFPYJSHSXNOF-UHFFFAOYSA-N	403.486	2.436	30	50	HEEA	
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	1772820358	NOBDIGGORMPBLK-WFJLSMPYSA-N	424.515	2.278	30	50	HEEA	
COCCn1cnnc1CN(C)S(=O)(=O)c1sc2ccc(C#N)cc2c1C	952974343	UPTPBHKUZQHLAY-UHFFFAOYSA-N	405.505	2.140	30	50	HEEA	
C=CCOCC(=O)NC[C@@H]1CCCCN1C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C	1875294561	IYNLHKYJDSOLHG-IRXDYDNUSA-N	409.527	2.156	30	50	HEEA	
CN1C(=O)c2cccc3c(S(=O)(=O)ON4C(=O)c5ccccc5C4=O)ccc1c23	2866620	IMKUGUJBGXQFKR-UHFFFAOYSA-N	408.391	2.346	30	50	HEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]21C	257357141	MHKSVJLDCGZOIC-ITZWKHCVSA-N	402.487	2.273	30	50	HEEA	
CCCCN/C(O)=N/S(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4701807	STVGNZGIBGAQOT-UHFFFAOYSA-N	411.505	2.480	30	50	HEEA	
CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)n([C@H]3CCCCO3)n2)OC1(C)C	169936365	VGGAKELQAYTDKG-MRXNPFEDSA-N	404.125	2.181	30	50	HEEA	in-vitro
C=CCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217673793	PYFGXPZXONCDPE-HXUWFJFHSA-N	407.426	2.121	30	50	HEEA	biogenic
C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1Br	2995688	WMZMMQRGWWZMGA-FMIVXFBMSA-N	405.273	2.274	30	50	HEEA	
C=CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccccc2F)n(C)c1=O	12516731	RMPBDODRNJKQCM-UHFFFAOYSA-N	408.437	2.073	30	50	HEEA	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccccc1	25781936	JWVFJCNGEMFRIN-BUVRLJJBSA-N	402.458	2.318	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCN2C(=O)c2ccc(CNC(C)=O)cc2)N=N1	2325893615	KLEXWGGOKRJPPR-IBGZPJMESA-N	409.490	2.009	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](N(C)Cc1ccccc1)C2	14753482	QMTCTZWGWJPJGI-HXUWFJFHSA-N	407.562	2.446	30	50	HEEA	
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	254019890	ZOCUOMKMBMEYQV-YUSFRPNYSA-N	420.477	2.221	30	50	HEEA	
O=C(CCCC(=O)N1CCN(c2ccccn2)CC1)/N=C1\N[C@H]2CCCC[C@H]2S1	41127886	NUMJHCWRCCFVMK-DLBZAZTESA-N	415.563	2.431	30	50	HEEA	
C=CCOc1ccc(Cl)cc1CN1C[C@H]2CN(C(=O)COCC)C[C@@]2(CO)C1	1772805155	ZYYGXFCKSYOOTG-LAUBAEHRSA-N	408.926	2.194	30	50	HEEA	
CN1C(=O)C[C@@H](C/N=C(/O)c2ccn(C)c(=O)c2)[C@@H]1c1cnn(Cc2ccccc2)c1	328608265	YMIYEUQAJRAULA-PGRDOPGGSA-N	419.485	2.154	30	50	HEEA	
C=CCN(CC=C)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CCN(C)C)C1=O	11870159	YCXQNPIRAPIJOA-QFIPXVFZSA-N	417.937	2.489	30	50	HEEA	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3[C@@H]2CC(=O)N3Cc2ccccc2-n2cccn2)c1	1857705526	LGFBELANQSWFRA-PMACEKPBSA-N	400.442	2.088	30	50	HEEA	
CC(C)CC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)CC1	100606904	XNXBVKDAIWCKFF-UHFFFAOYSA-N	411.546	2.366	30	50	HEEA	
CC(C)(COc1ncccc1Br)NS(=O)(=O)c1cccnc1C#N	428378786	VMXVXVUHWKIBSU-UHFFFAOYSA-N	411.281	2.247	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1)c1ccc(F)cc1	8740961	UVISHWXQJCACBW-IBGZPJMESA-N	411.433	2.131	30	50	HEEA	
C#C[C@H]1C[C@H]1C(=O)N[C@@H](CNC(=O)Cn1sc2ccccc2c1=O)c1ccccc1	2325872785	NEDHDNWADOZZSY-IPELMVKDSA-N	419.506	2.306	30	50	HEEA	
N#Cc1c(-c2ccccc2)nc(SCc2nc(N)nc(N3CCCCC3)n2)[nH]c1=O	8649080	KPIUOEFPSCLSLN-UHFFFAOYSA-N	420.502	2.358	30	50	HEEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(CN2CCOCC2)cs1	19873854	HDCHXAIZTPNWSO-SFHVURJKSA-N	418.515	2.435	30	50	HEEA	
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	252441313	PGQOWJBTWKJAQR-HKSBDLOMSA-N	419.518	2.159	30	50	HEEA	biogenic
CC(O)=C1C=CC(=NC(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)C=C1	334158231	ZZYJKWCLPFZYFR-SFHVURJKSA-N	421.496	2.187	30	50	HEEA	
C=CCOc1ccccc1CN1CCc2nnc(CCNC(=O)c3ccco3)n2CC1	20118855	KLCIGHRKNMWPMJ-UHFFFAOYSA-N	421.501	2.467	30	50	HEEA	
N#Cc1ncn(-c2ccccc2NC(=O)CS(=O)(=O)CCCc2ccccc2)n1	253429782	GHBOHEMPJRKMAT-UHFFFAOYSA-N	409.471	2.125	30	50	HEEA	
COCCN=c1nc(Sc2ccc(C#N)cn2)[nH]c(Sc2ccc(C#N)cn2)n1	1875391152	NZZQJHZWNZLQAI-UHFFFAOYSA-N	422.499	2.188	30	50	HEEA	
CC(C)Cn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	5917390	MYOJXDDMYYRRRM-UFWORHAWSA-N	419.283	2.288	30	50	HEEA	
COC(=O)CCCC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1[nH]c(=O)[nH]c1C	13304193	SGOUTMOUUXQBNS-FYJGNVAPSA-N	420.382	2.377	30	50	HEEA	
C#CCN(Cc1ccco1)C(=O)C[C@]1(c2ccc(OC)cc2)CC(=O)N(C2CC2)C1=O	299755430	CPHFYIIKTIFIRB-XMMPIXPASA-N	420.465	2.499	30	50	HEEA	
COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2cc(OC)ccc2OC)cc1	32575622	RADJGKMLUKVFSX-MTJSOVHGSA-N	416.459	2.415	30	50	HEEA	
N#CC1(CNC(=O)CNC(=O)COc2ccc(Cl)cc2Br)CC1	170598019	JNJFKPZCQKXWEN-UHFFFAOYSA-N	400.660	2.017	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCCc1ccccc1F)C2	14540952	VOBSPLGROLFYDE-SFHVURJKSA-N	412.509	2.370	30	50	HEEA	
C#CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1	33271433	KDKSTQKDAWGOQR-QGZVFWFLSA-N	413.441	2.413	30	50	HEEA	
O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccc(-c2n[nH]c(Cn3cncn3)n2)cc1	828327458	SXPRNUULPKFRBT-CXUHLZMHSA-N	413.397	2.209	30	50	HEEA	
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	8295250	FOVFLADZRUACHW-KSWRQPAISA-N	414.476	2.097	30	50	HEEA	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1cccc(/C(O)=N/[C@H](C(O)=Nn2cncn2)C(C)C)c1	328591895	PSPRDGBFPOZVPY-INIZCTEOSA-N	422.511	2.058	30	50	HEEA	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@@H]4C[C@@]21C	256547602	DBNHODAAFAHQNY-ZVJQGNKKSA-N	400.471	2.289	30	50	HEEA	
N#Cc1ccc(CN2CC[C@H](O)[C@H](NC(=O)CCc3nc4ccccc4[nH]3)C2)cc1	1857672307	QHGDPUZEAKDMCM-RTWAWAEBSA-N	403.486	2.119	30	50	HEEA	
CN(CC(=O)O/N=C(\N)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	6574656	SXVAGNHTZYFMDM-UHFFFAOYSA-N	416.286	2.478	30	50	HEEA	
O=C(CCC(=O)N1CCN(c2ccccn2)CC1)/N=C1\N[C@@H]2CCCC[C@@H]2S1	41127861	LFWNWZJGAMBVBB-CVEARBPZSA-N	401.536	2.041	30	50	HEEA	
O=C(CCC(=O)N1CCN(c2ccccn2)CC1)/N=C1/N[C@H]2CCCC[C@@H]2S1	41127863	LFWNWZJGAMBVBB-HOTGVXAUSA-N	401.536	2.041	30	50	HEEA	
O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)CCC1=O	97944303	XCEBOJWFQSQZKR-UHFFFAOYSA-N	402.406	2.320	30	50	HEEA	in-vitro
COc1ccccc1CN1CCN=C(O)[C@H]1C/C(O)=N/CCCN1CCCC1=O	82056112	UKHBKTJVHSMYOW-QGZVFWFLSA-N	402.495	2.195	30	50	HEEA	
C[C@H]1CN(C2=C(Cl)C(=O)C(N3C[C@@H](C)O[C@H](C)C3)=C(Cl)C2=O)C[C@@H](C)O1	100090132	JLFWXWMIHWGSCL-KKOKHZNYSA-N	403.306	2.257	30	50	HEEA	
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	1857524474	LRJOMUJRLNCICJ-NEYCNIFHSA-N	402.487	2.128	30	50	HEEA	
COCc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1C#N	37867294	OLWZFLDFQUBIPT-UHFFFAOYSA-N	411.487	2.329	30	50	HEEA	
CN(CCc1ccccn1)[C@H]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1O	1565529380	LPHHSEZIQTUGSF-ZEQRLZLVSA-N	407.558	2.314	30	50	HEEA	
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	253527887	PGQOWJBTWKJAQR-IXBKQCNGSA-N	419.518	2.159	30	50	HEEA	
C#CCCC1(CCC(=O)Nc2ccc(-c3nnn(CC(=O)N4CCCC4)n3)cc2)N=N1	1875368665	JAOQNTXCFQVQST-UHFFFAOYSA-N	420.477	2.257	30	50	HEEA	
Cc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1	33782669	VZQPOTAEJBPHBL-QRVIBDJDSA-N	402.458	2.236	30	50	HEEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ncc[nH]3)CC2)C1=O	11789422	AMGFLBZDUMGUJI-QHCPKHFHSA-N	423.492	2.317	30	50	HEEA	
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	1772491493	PLBHSZGDDKCEHR-VREVJZJWSA-N	416.514	2.374	30	50	HEEA	
C[C@H](/N=C(/O)C(C)(C)C)C(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H]2CO)cc1	328592627	QEAFEYWQQZOWNC-DZGCQCFKSA-N	411.524	2.162	30	50	HEEA	
COc1c([N+](=O)[O-])cc(NC(C)=O)cc1S(=O)(=O)OCCOc1ccccc1	2165878	XNFDDNYAXWDBIT-UHFFFAOYSA-N	410.404	2.346	30	50	HEEA	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1	5354781	JFUQPUZPFJGWHU-QGZVFWFLSA-N	410.470	2.295	30	50	HEEA	
O=C(CCCC(=O)N1CCN(c2ccccn2)CC1)/N=C1\N[C@@H]2CCCC[C@@H]2S1	41127878	NUMJHCWRCCFVMK-SJORKVTESA-N	415.563	2.431	30	50	HEEA	
CN1C[C@@]2([N+](=O)[O-])C(=O)c3ccccc3[C@@]([N+](=O)[O-])(C1)[C@@H]2CC(=O)c1ccccc1	224929975	NPEOFMRZVKJMMC-JBACZVJFSA-N	409.398	2.205	30	50	HEEA	
COc1ccc(OC)c([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1	18122457	HGTWGSSANFBQEO-INIZCTEOSA-N	417.421	2.256	30	50	HEEA	
C=CCN1C(=O)[C@H](CC(=O)O)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O	13153508	LCNIBYBYPDBZTE-SXZOAGKDSA-N	400.460	2.077	30	50	HEEA	
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	257347333	FFSFZLHBUKCKED-QWMJFVRESA-N	400.471	2.337	30	50	HEEA	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1)c1ccccc1O	5054420	QMZJPDDYHGIWJM-AFUMVMLFSA-N	418.457	2.322	30	50	HEEA	
C=CCN1C(=O)/C(=C/c2c(NCCOC)nc3ccccn3c2=O)SC1=S	13427373	FLHDIQQBEHFOLM-QBFSEMIESA-N	402.501	2.140	30	50	HEEA	
Cc1nn(-c2ccc(Br)cc2)c(C)c1/C=N/NS(=O)(=O)c1cn[nH]c1	1875262429	ZXXGJDCFARBAPH-DJKKODMXSA-N	423.296	2.287	30	50	HEEA	
O=C1CC(c2ccco2)CC(=O)C1=CNCCN1CCN(C(=O)c2ccccc2)CC1	100610365	IYKPNDMBTZHXDS-UHFFFAOYSA-N	421.497	2.227	30	50	HEEA	
CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1	3954923	LLCRBOWRJOUJAE-UHFFFAOYSA-N	411.550	2.291	30	50	HEEA	investigational
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc(C)ccc1OC	15019175	XDOCVHNVGQRGHG-UHFFFAOYSA-N	417.535	2.344	30	50	HEEA	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc(OC)c1	15019176	RPIKVOMWZREDFB-UHFFFAOYSA-N	403.508	2.036	30	50	HEEA	
COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1	32575673	GJFAOJQEOYUVQJ-MTJSOVHGSA-N	416.459	2.415	30	50	HEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C	257357143	MHKSVJLDCGZOIC-QIRVBROGSA-N	402.487	2.273	30	50	HEEA	
Cc1nn(-c2ccccc2)c(C)c1[C@@H]1COCCN1S(=O)(=O)CC1(C#N)CC1	952887718	VNUOCYDUVVFICK-SFHVURJKSA-N	400.504	2.496	30	50	HEEA	
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	242554620	MOVRKLZUVNCBIP-HUXFJSSSSA-N	400.471	2.337	30	50	HEEA	biogenic
N#Cc1cccnc1N1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1	1857703276	PDYDSYWJANSCMZ-FQEVSTJZSA-N	410.449	2.368	30	50	HEEA	
COc1cc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)cc(OC)c1OC	19933098	PIXCVSAZRPPPDM-UHFFFAOYSA-N	409.427	2.451	30	50	HEEA	
Cc1ccc(C(=O)N=[S@]2(=O)CCCN(C(=O)C3=CCCCO3)CC2)cc1C#N	2332238484	ASQCFAZHRSONGM-NDEPHWFRSA-N	401.488	2.402	30	50	HEEA	
N#Cc1cccnc1N1CCC(N2CCC[C@@H](C(=O)NCc3cccnc3)C2)CC1	82108001	WNXJBTQHTRJGFG-HXUWFJFHSA-N	404.518	2.345	30	50	HEEA	
CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccc(C#N)cc2)cc1	245253587	IKRWXNOKULEUCE-PCCBWWKXSA-N	402.454	2.493	30	50	HEEA	
N#C[C@H](C(=O)[C@H]1COc2ccc(Cl)cc21)c1nc(=N)[nH]c(=Nc2ccccc2)[nH]1	2325744096	MWGMLKUCZVLFBI-CABCVRRESA-N	406.833	2.456	30	50	HEEA	
O=C(N=C1C=CC(=C(O)Nc2nc3ccccc3[nH]2)C=C1)N[C@@H]1CCS(=O)(=O)C1	334158263	CEBVAKJXUKBLLK-CQSZACIVSA-N	413.459	2.208	30	50	HEEA	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCc1c[nH]c2cc(F)ccc12	481221707	NQXVVNZNRJSZAY-CYBMUJFWSA-N	414.462	2.204	30	50	HEEA	
CCCCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	5295733	VDCBCYVFAPJNHJ-VXLYETTFSA-N	419.283	2.432	30	50	HEEA	
CC(=O)OC[C@@H](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	257356044	FJSXDWMCUAMJMB-AMLRTMSTSA-N	402.487	2.128	30	50	HEEA	
COc1ccc(N/C(C)=C2/C(=O)C(=O)N(CCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	100635926	RGFGIKCGKNMGPN-BIRYMOPTSA-N	411.414	2.434	30	50	HEEA	
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	252347077	SYWHXTATXSMDSB-YUSFRPNYSA-N	422.493	2.445	30	50	HEEA	
C#CCCC1(CCC(=O)NCc2ccccc2OCC(=O)NC[C@@H]2CCCO2)N=N1	2325894908	XIGXRCJUNNIZMK-SFHVURJKSA-N	412.490	2.333	30	50	HEEA	
C#CCCC1(CCC(=O)Nc2ccc(OC)c(S(=O)(=O)N[C@H]3CCOC3)c2)N=N1	2325894604	BLQAEETZHDSYSW-HNNXBMFYSA-N	420.491	2.057	30	50	HEEA	
C=CCNC(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1	12245886	BFCUSQDNZAXCMZ-UHFFFAOYSA-N	404.470	2.396	30	50	HEEA	
N#Cc1ccnc(N2CC[C@@H]3C[C@H](N4CCOCC4)CC[C@@]3(C(=O)NCC3CC3)C2)c1	2356151520	LUKASPVGSJHECX-PQNGQFLHSA-N	423.561	2.177	30	50	HEEA	
C[C@]12C=CC(=O)[C@@H](CCC(=O)CNc3c(O)ccc(C(=O)O)c3O)[C@@H]1[C@@H]1CC[C@H]2O1	215953023	IGBNLKVUOHQLTO-MOSPZQFISA-N	415.442	2.496	30	50	HEEA	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]21C	256547595	DBNHODAAFAHQNY-BAUGIOLMSA-N	400.471	2.289	30	50	HEEA	
C#CCCC1(CCNC(=O)CCC(=O)N2CCc3cc(OC)c(OC)cc3C2)N=N1	2325893629	LDQMOANCYYXTDF-UHFFFAOYSA-N	412.490	2.451	30	50	HEEA	
CCS(=O)(=O)CCSc1nsc(SCCS(=O)(=O)CC)c1C#N	2315546	HSOXXPZIAVHRTL-UHFFFAOYSA-N	414.621	2.068	30	50	HEEA	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1	4197019	LCIHMTANSXKQDP-SFHVURJKSA-N	407.470	2.037	30	50	HEEA	
N#Cc1cccc(N2CCC(N3CCC[C@H](C(=O)NCc4cccnc4)C3)CC2)n1	82121602	DWHLVAPUVNBSDJ-IBGZPJMESA-N	404.518	2.345	30	50	HEEA	
Cn1cc([C@H]2[C@H](C/N=C(/O)c3cnc4c(c3)ncn4C)CC(=O)N2C(C)(C)C)cn1	328604053	IGKVFEVENHVXRL-SCLBCKFNSA-N	409.494	2.395	30	50	HEEA	
C=CCOc1c(Cl)cc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)cc1OC	2830953	RRQWPTLIZOIKMI-JYRVWZFOSA-N	410.879	2.486	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@@H]2c3cn(C)nc3CCN2C(=O)OC(C)(C)C)N=N1	2325893722	WPSMUUHCANMGTM-INIZCTEOSA-N	400.483	2.336	30	50	HEEA	
N#Cc1cccc(-c2n[nH]cc2C(=O)Nc2cccc(NC(=O)NCCC(N)=O)c2)c1	2325862675	COEDFVJBTAJLOU-UHFFFAOYSA-N	417.429	2.198	30	50	HEEA	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1O	1134414	MVCOGTRDRIIDQJ-LBPRGKRZSA-N	418.256	2.387	30	50	HEEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	19774846	GWRIGGAQZQUBCM-UHFFFAOYSA-N	406.482	2.496	30	50	HEEA	
COc1ccc(/N=C(/Cc2nc3c(O)nc(=O)n(C)c3[nH]c2=O)c2ccccc2)cc1	1775970438	BPMSATMKCQRTHD-KQWNVCNZSA-N	417.425	2.095	30	50	HEEA	
Clc1ccccc1/C=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1	4591395	AMAUJTVCVLVKFD-KGENOOAVSA-N	402.886	2.249	30	50	HEEA	
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	242614887	PLBHSZGDDKCEHR-QDBWDMNNSA-N	416.514	2.374	30	50	HEEA	
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	257347332	FFSFZLHBUKCKED-GVOWITTHSA-N	400.471	2.337	30	50	HEEA	
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	257347842	VUUVQSSKKHJUHI-LEQCJQSISA-N	406.519	2.144	30	50	HEEA	
COCCn1cc([C@H]2[C@H](C/N=C(/O)c3cnns3)CC(=O)N2C(C)(C)C)cn1	328602169	APUOTMPBEZKIOS-BLLLJJGKSA-N	406.512	2.074	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@H]2c3cn(C)nc3CCN2C(=O)OC(C)(C)C)N=N1	2325893723	WPSMUUHCANMGTM-MRXNPFEDSA-N	400.483	2.336	30	50	HEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc3c(c2)COC3)c1	755716678	KOZRRXCUGZAXBQ-UHFFFAOYSA-N	421.272	2.399	30	50	HEEA	
O=C(CCCCCCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	100228943	DXCHOFVPJWYPGL-UHFFFAOYSA-N	424.450	2.102	30	50	HEEA	
C#CCCC1(CCC(=O)NC[C@@H](Cc2cccc(F)c2)C(=O)N2CCOCC2)N=N1	2325894936	YXZGKRMYIAQGGL-GOSISDBHSA-N	414.481	2.315	30	50	HEEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)o1	13003373	DRPRLLPGCZTFEM-IBGZPJMESA-N	411.458	2.284	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1)c1ccc(F)cc1	19883125	OHRDXVSTTXAOIH-SFHVURJKSA-N	400.406	2.329	30	50	HEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccccc2)cc1	22859955	IXFNTLXWWUIDIP-NRFANRHFSA-N	421.497	2.179	30	50	HEEA	
Cc1cnc2n1CCN(c1ncc(Cl)cc1S(=O)(=O)N(C)[C@H](C)CC#N)C2	2325823009	BIACXOUDLJBAQY-GFCCVEGCSA-N	408.915	2.183	30	50	HEEA	
C=CCN1C(=O)[C@@H](CC(=O)O)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O	13153509	LCNIBYBYPDBZTE-BVGIJJTOSA-N	400.460	2.077	30	50	HEEA	
Cc1c(S(=O)(=O)N2CCC[C@](CO)(CN(C)C)C2)sc2ccc(C#N)cc12	952980964	SYPWQROPRPJFPW-IBGZPJMESA-N	407.561	2.406	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NC1Cc3ccccc3C1)C2	14745887	AGIANANKQSPURP-HXUWFJFHSA-N	419.573	2.071	30	50	HEEA	
C[N+](C)=C1C=CC(=NC(=O)c2[nH][n+]([C@H]3CCS(O)(O)C3)c3c2CCCC3)C=C1	334158369	JKHYQUJHLPLXES-INIZCTEOSA-P	404.536	2.297	30	50	HEEA	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1	17146620	WHANDJPZRNYIID-IBGZPJMESA-N	419.485	2.486	30	50	HEEA	
NC(=O)CN1C(=O)c2ccccc2/C1=N\OCc1cncc(OCc2ccccc2)c1	1875258923	QVSRIJBKCNSOEM-XTCLZLMSSA-N	416.437	2.480	30	50	HEEA	
C=CCNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NCC=C)cc2)cc1	2165856	OLLZCSZRWWNKMR-UHFFFAOYSA-N	408.501	2.408	30	50	HEEA	
C#CCCC1(CCC(=O)N[C@H]2CN(C(=O)OC(C)(C)C)Cc3ccnn3C2)N=N1	2325894972	CWLFCHKROUUXRI-HNNXBMFYSA-N	400.483	2.474	30	50	HEEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	4148762	HPKNHOGSUNXFFK-FEMPBKKVSA-N	413.426	2.201	30	50	HEEA	
COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1O	1134413	MVCOGTRDRIIDQJ-GFCCVEGCSA-N	418.256	2.387	30	50	HEEA	
CCS(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C#N)c2cccc(Br)c2)C1	496346580	ZNHWSOKXSIYRHE-DZGCQCFKSA-N	414.325	2.192	30	50	HEEA	
Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)o1	4756009	AIVHZVNOTHWHAL-GOSISDBHSA-N	400.431	2.482	30	50	HEEA	
Cn1c(=O)c2c(nc(N/N=C\c3ccc(F)cc3)n2Cc2ccc(F)cc2)n(C)c1=O	71775022	FPEOUURVTVZUOH-MYKKPKGFSA-N	424.411	2.206	30	50	HEEA	
C=CCN(CC=C)Cc1ccc(OC[C@@H](O)CN2CCC(C(=O)OC)CC2)cc1	12432900	CGCWFSLDFKAWRR-NRFANRHFSA-N	402.535	2.485	30	50	HEEA	
CCCCNS(=O)(=O)c1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1	170006290	FIKSQVKNBOJPFP-UHFFFAOYSA-N	405.329	2.250	30	50	HEEA	
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1	19884885	ZUPXBUCGWQUSOW-IBGZPJMESA-N	412.442	2.199	30	50	HEEA	
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	2084292146	HDEDWNHZBWFQCB-JPZSAXFBSA-N	404.503	2.352	30	50	HEEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3cccnc3OC)CC2)C1=O	12054736	FUDXEJDZKFBETP-OAQYLSRUSA-N	400.479	2.219	30	50	HEEA	
C[C@]12C=CC(=O)[C@H](CCC(=O)CNc3c(O)ccc(C(=O)O)c3O)[C@@H]1[C@@H]1CC[C@H]2O1	215953070	IGBNLKVUOHQLTO-LLJDYYOLSA-N	415.442	2.496	30	50	HEEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)cc1	1704339255	PIQCFPVAGKLLKZ-PXDATVDWSA-N	421.493	2.330	30	50	HEEA	
COC(=O)c1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1	4755706	NDOPSDFFHKCNTE-SVZNOHIVSA-N	410.455	2.424	30	50	HEEA	
N#Cc1ccc(N2CCC(N3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)nc1	82120105	FEJICLDJWSZSRV-IBGZPJMESA-N	404.518	2.345	30	50	HEEA	
CC(C)(C)OC(=O)N1CCN[C@@H](C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1	169745833	VDYMKAHXSNOIJM-QGZVFWFLSA-N	416.327	2.377	30	50	HEEA	
C#CCCC1(CCC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)Cc3ccnn3C2)N=N1	2325894973	CWLFCHKROUUXRI-OAHLLOKOSA-N	400.483	2.474	30	50	HEEA	
CC(=O)N=C1C=CC(=N/C(O)=C2\NN([C@@H]3CCS(=O)(=O)C3)C3=C2CCCC3)C=C1	334158270	CKBAKRDDKAIXIJ-FSBXBTKCSA-N	416.503	2.103	30	50	HEEA	
C[C@@H](c1ccccc1)N1C[C@@H](C(=O)NS(=O)(=O)Cc2ccccc2C#N)CC1=O	2325819592	KGMWBEVBMNBXFG-KXBFYZLASA-N	411.483	2.114	30	50	HEEA	
N#Cc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1	579168	SOHCKWZVTCTQBG-UHFFFAOYSA-N	403.486	2.268	30	50	HEEA	investigational
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1	12362651	VUJJURSPRUHKAV-AFUMVMLFSA-N	418.457	2.316	30	50	HEEA	
CNC(=O)N1CCN(C(=O)Nc2cccc(C#Cc3cccc(C(=O)OC)c3)c2)CC1	253415775	IREFKOVQWDATSV-UHFFFAOYSA-N	420.469	2.362	30	50	HEEA	
C#CCN(Cc1ccco1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1	20778035	RMYQJAFMEUPQKS-FQEVSTJZSA-N	417.531	2.474	30	50	HEEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCC[C@@H](CO)C3)nc2c1=O	72411264	CXVCPXQBUTXEHX-MRXNPFEDSA-N	410.474	2.403	30	50	HEEA	
Cc1ccccc1N1C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(O)=NC1=S	16309575	WKHMNSNUCATYOO-ZHZULCJRSA-N	418.456	2.298	30	50	HEEA	
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	8295251	FOVFLADZRUACHW-ZOFXXKQRSA-N	414.476	2.097	30	50	HEEA	biogenic,in-vitro
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1	19138817	CBAHBNDGYYARGB-FQEVSTJZSA-N	407.470	2.301	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1ccc(F)cc1)C2	20256263	JYLCSDIYKZSIHK-LJQANCHMSA-N	411.525	2.243	30	50	HEEA	
C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1	33271432	KDKSTQKDAWGOQR-KRWDZBQOSA-N	413.441	2.413	30	50	HEEA	
CC(C)(C#N)NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1	1180536	UMIZFDFWTRGLJI-GOSISDBHSA-N	401.463	2.360	30	50	HEEA	
N#Cc1ccc(N2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)nc1	1857682484	LBNNHUTWBILABI-HXUWFJFHSA-N	410.449	2.368	30	50	HEEA	
C#CCCC1(CCNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2F)N=N1	2325893529	CCQQWDRQCSJPLI-UHFFFAOYSA-N	400.863	2.181	30	50	HEEA	
C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(CCCN2CCOCC2)C1	15063403	WYZQIHYNNMOTQT-FQEVSTJZSA-N	403.567	2.461	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(CC)CCN(CC)CC)C2	23146125	GMSSLRVFYMPNBU-LJQANCHMSA-N	417.598	2.063	30	50	HEEA	
Cn1c(=O)c2c(nc(N/N=C\c3ccccc3)n2CCc2ccccc2)n(C)c1=O	33932043	HPPQCUCDRFJGND-HAHDFKILSA-N	402.458	2.122	30	50	HEEA	
C=C(C)[C@H]1OCCC[C@H]1C(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1	225588858	SKYBBUJHYRDLFT-RTBURBONSA-N	413.584	2.011	30	50	HEEA	
C=CC1(C(=O)N2CC(C)(c3cn(Cc4nc5ccccc5[nH]4)nn3)C2)CCOCC1	1875338309	SQBBRWDUKRTVHC-UHFFFAOYSA-N	406.490	2.285	30	50	HEEA	
Cn1c(=O)nc(O)c2cc(C(=O)[C@@H](C#N)C(=O)c3cc4c(s3)CCCC4)cnc21	1875346108	SWPNMKGERDCNHR-CYBMUJFWSA-N	408.439	2.180	30	50	HEEA	
COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc(I)c1O	1131221	WQJXSQPCXHNCEC-GFCCVEGCSA-N	402.188	2.222	30	50	HEEA	
N#Cc1cccc(N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NC3CCC3)C2)n1	2356136612	BFUUVZZOANWETJ-UTSGNWPNSA-N	423.561	2.319	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1cccc(OC)c1)C2	14742336	JAENGNVGNCQVCR-IBGZPJMESA-N	423.561	2.112	30	50	HEEA	
C=CCOCCN1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21	2999411	NFVZHCHTJBYZJN-JVVKFSLBSA-N	404.422	2.470	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1)c1ccc(F)cc1	8740962	UVISHWXQJCACBW-LJQANCHMSA-N	411.433	2.131	30	50	HEEA	
C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)N3CCC[C@H](C)C3)cn2C)N=N1	2325893688	SHFHMPJSOJTHLI-HNNXBMFYSA-N	405.524	2.141	30	50	HEEA	
O=S(=O)(O)c1cc(O)c2c(/N=C/c3ccccc3O)cc(S(=O)(=O)O)cc2c1	1569576	DUCCKQSNXPFEGT-GIJQJNRQSA-N	423.424	2.495	30	50	HEEA	in-vitro
CCOc1ccc(NC(=N)N/C(N)=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1	4643115	GOYLQXDOPUKJQO-UHFFFAOYSA-N	407.478	2.466	30	50	HEEA	
Cc1cc(C#N)ccc1C(=O)N1CCC[C@@H](c2n[nH]cc2C(=O)N2CCOCC2)C1	328603157	FFBORFOORQFMJM-QGZVFWFLSA-N	407.474	2.082	30	50	HEEA	
COc1ccc([C@@H]2[C@@H](C(=O)NCc3ccc(C#N)cc3)OCC(=O)N2C2CC2)cc1	1529151152	GKPKIAKAUKTNRX-YADHBBJMSA-N	405.454	2.314	30	50	HEEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1	1258747	LBABPDKZTHPJLP-MRXNPFEDSA-N	406.847	2.476	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(C)Cc1nc(C)cs1)C2	14750891	RKGOLHYLVIIQTA-INIZCTEOSA-N	415.563	2.296	30	50	HEEA	
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	255214643	HDEDWNHZBWFQCB-OWDOTMIMSA-N	404.503	2.352	30	50	HEEA	biogenic,in-vitro
COc1cc(NC(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)ccc1-n1cnnn1	2325701900	VZPOSGWBLQFMQM-UHFFFAOYSA-N	420.477	2.138	30	50	HEEA	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1)c1ccccc1	5026757	VBKRGDHUNLPVBC-MFKUBSTISA-N	418.457	2.338	30	50	HEEA	
COc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)O)S3)o2)c([N+](=O)[O-])c1	16115327	LFFCGKWUBGKUIH-PVJNQWLSSA-N	418.387	2.260	30	50	HEEA	
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1	33271358	ONVXORDEINYWCW-KRWDZBQOSA-N	413.441	2.413	30	50	HEEA	
C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O	2818821	OZWDIEGBBPWIEA-GZTJUZNOSA-N	415.496	2.411	30	50	HEEA	
N#Cc1nccnc1N1CC[C@@]2(CN(C(=O)c3ccc4ncsc4c3)CCO2)C1	1857693745	KVSBCEUIXVDYFH-FQEVSTJZSA-N	406.471	2.079	30	50	HEEA	
Cc1nn(C)cc1S(=O)(=O)N1c2c(C#N)cnn2[C@H](C(F)(F)F)C[C@H]1C1CC1	252430604	ABXIADJJHCRYQE-JSGCOSHPSA-N	414.413	2.278	30	50	HEEA	
Cc1ncsc1CC(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1	1875350157	CUWVATNFQFORBS-UHFFFAOYSA-N	400.279	2.133	30	50	HEEA	
CN(C)c1ccc(Br)c(S(=O)(=O)Nc2c(C#N)cnn2CCC#N)c1	170609162	COADSJOSFQPTOS-UHFFFAOYSA-N	423.296	2.298	30	50	HEEA	
COc1ccc(S(=O)(=O)N2CCN(c3oc(C(C)(C)C)nc3C#N)CC2)cc1	170623636	LLFBHUQNQZOUCK-UHFFFAOYSA-N	404.492	2.363	30	50	HEEA	
CC(=O)OC[C@@H](O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C	257356122	FYYJWGJXCGWAHJ-ZVJQGNKKSA-N	404.503	2.352	30	50	HEEA	
CCC(=O)Nc1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)cc1	328596357	JDEKNYALZNWMAW-UHFFFAOYSA-N	410.459	2.347	30	50	HEEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1	5135284	YERVUXCUVBERMZ-FQEVSTJZSA-N	407.470	2.301	30	50	HEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccccc2)cc1	22859957	IXFNTLXWWUIDIP-OAQYLSRUSA-N	421.497	2.179	30	50	HEEA	
CC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)ON1C(=O)CCC1=O	71788006	TVSSLLYGMLXNIC-AWEZNQCLSA-N	408.476	2.420	30	50	HEEA	in-vitro
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	239259400	ZEKGQEHRWPBNLZ-JVWCJPHESA-N	403.232	2.247	30	50	HEEA	
C#CCN(Cc1ccco1)C(=O)C[C@@]1(c2ccc(OC)cc2)CC(=O)N(C2CC2)C1=O	299755429	CPHFYIIKTIFIRB-DEOSSOPVSA-N	420.465	2.499	30	50	HEEA	
O=C(N=C1C=CC(=C(O)NCc2ccc(F)cc2)C=C1)N[C@H]1CCS(=O)(=O)C1	334158587	WVLJKYDYUGXRRX-KRWDZBQOSA-N	405.451	2.149	30	50	HEEA	
CNC(=O)[C@@H](C)Oc1ccc(Br)cc1/C=N/Nc1nccc(OC)n1	1875309249	ARZSAMPADFZEKO-KTMXNEEYSA-N	408.256	2.207	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCCc1ccc(F)cc1)C2	14542375	ZVNZCZIDDXFJDB-IBGZPJMESA-N	412.509	2.370	30	50	HEEA	
Cc1ccc(S(=O)(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1	1597134	VYVPNTJBGPQTFA-UHFFFAOYSA-N	414.501	2.431	30	50	HEEA	
COc1ccc(-c2csc(C3=C(N)N(CCNc4ncccn4)CC3=O)n2)cc1	218465866	DJQRPYZIUGPFRM-UHFFFAOYSA-N	408.487	2.233	30	50	HEEA	
COc1ccc2cc(C(=O)NS(=O)(=O)Cc3ccc(F)cc3C#N)n(C)c2c1	2325841068	BUIYXVXIYCSLAU-UHFFFAOYSA-N	401.419	2.457	30	50	HEEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(OCC)c2)C(=O)NC1=S	2995024	MDQPPGXCQIRYPV-IZZDOVSWSA-N	424.862	2.015	30	50	HEEA	
O=C(c1cnn2c1C[C@H](C/N=C(/O)c1cccnc1)CC2)N1CCc2cnccc21	328605035	MAXAYRGVXCRDKO-OAHLLOKOSA-N	402.458	2.443	30	50	HEEA	
N#Cc1cccc(N2CCC(N3CCC[C@@H](C(=O)NCc4cccnc4)C3)CC2)n1	82121603	DWHLVAPUVNBSDJ-LJQANCHMSA-N	404.518	2.345	30	50	HEEA	
COCCOCCOCCOCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	1774020652	HLMKWOZOKADPKD-UHFFFAOYSA-N	410.316	2.061	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)N=N1	2325893556	DWBFOHCMFSQNCE-GOSISDBHSA-N	402.520	2.310	30	50	HEEA	
N#Cc1cccnc1N1CCC(N2CCC[C@H](C(=O)NCc3cccnc3)C2)CC1	82108002	WNXJBTQHTRJGFG-FQEVSTJZSA-N	404.518	2.345	30	50	HEEA	
CCCCCC[C@H](C)C[C@H](C)/C=C/C(=O)N[C@@H]1C[C@@]2(O[C@@H]1O)[C@@H]1O[C@@H]1C(=O)[C@@H]1O[C@H]12	2332918118	VUFZKMYXIBBYJI-UXHWSCGNSA-N	421.534	2.255	30	50	HEEA	
CCOP(=O)(OCC)C(=NOC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(N)=O	254756522	RSDFBKYLDPQUDH-UHFFFAOYSA-N	407.703	2.470	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cccc(F)c1F)C2	14741577	ATUGADZBDYRUEN-INIZCTEOSA-N	416.472	2.467	30	50	HEEA	
Cc1cccc(C/C(O)=N/C[C@@H]2CCn3ncc(C(=O)N4CCN(C)CC4)c3C2)c1	328605665	OPIKEVFTQZLKFX-LJQANCHMSA-N	409.534	2.341	30	50	HEEA	
Cc1cc(C#N)ccc1C(=O)N1CCC[C@H](c2n[nH]cc2C(=O)N2CCOCC2)C1	328603156	FFBORFOORQFMJM-KRWDZBQOSA-N	407.474	2.082	30	50	HEEA	
CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1ccc(OCc2ccccc2)cc1	4653750	VENJYADGATYGDP-ZVHZXABRSA-N	411.458	2.486	30	50	HEEA	
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@@H](C)C[C@H]32)C(=O)NC1=S	14944667	VRDFBBPSJLJMTB-QROBEVECSA-N	414.487	2.172	30	50	HEEA	
C=CCN(C(=O)c1cc(COc2c(F)cccc2F)on1)[C@H]1CCS(=O)(=O)C1	19837087	MWBVEGIGSLHWOS-LBPRGKRZSA-N	412.414	2.347	30	50	HEEA	
C#CCCC1(CCC(=O)N2CCOC[C@]3(COCCN3Cc3ccccc3)C2)N=N1	2325894696	IQQRHBXKKHULPU-QFIPXVFZSA-N	410.518	2.472	30	50	HEEA	
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1	33271359	ONVXORDEINYWCW-QGZVFWFLSA-N	413.441	2.413	30	50	HEEA	
CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(N)(=O)=O)c2)cc1OCC	1421124	LDGLVELENJGCDY-UHFFFAOYSA-N	419.459	2.264	30	50	HEEA	
CCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1Br	252509927	YYRMPHUDNLOWEU-PFJSLNBISA-N	400.254	2.244	30	50	HEEA	
O=S(=O)(c1ccccc1)[C@H]1[C@@H]2[C@@H]3O[C@H]3[C@H]([C@H]1S(=O)(=O)c1ccccc1)C21CC1	257359248	ZGKNOGYCCWPRKM-DWIKVQACSA-N	416.520	2.479	30	50	HEEA	
C#CCCC1(CCC(=O)N2CC(n3cc(CNC(=O)OC(C)(C)C)nn3)C2)N=N1	2325894873	VKEXJRFVAYBJIW-UHFFFAOYSA-N	401.471	2.042	30	50	HEEA	
COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc(I)c1O	1131224	WQJXSQPCXHNCEC-LBPRGKRZSA-N	402.188	2.222	30	50	HEEA	
C=CCN(CC=C)C(=O)C[C@]1(c2ccccc2OC)CC(=O)N(CCCOC)C1=O	12281515	MHOQYNMYHKKQCJ-HSZRJFAPSA-N	414.502	2.319	30	50	HEEA	
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC	19883059	MJAOHXLMNDIZRK-SFHVURJKSA-N	400.431	2.437	30	50	HEEA	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(N2)c2ccccc2C1=O	18121732	BTZLXIOTUOQASE-HNNXBMFYSA-N	416.393	2.157	30	50	HEEA	
COCC/N=C(/[C@@H]1C(=O)Nc2ccc(C#N)cc21)N1CCN(c2ccccc2O)CC1	225503873	DRUPRIIXKJJAOM-ONAIBIAESA-N	419.485	2.167	30	50	HEEA	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(N(C)C)cc1	239433311	XMTUKCOKLQMUHG-SRYPRDQNSA-N	415.486	2.251	30	50	HEEA	
CCCCOC(O)=C1C=CC(=N/C=C2\C(=O)N([C@@H]3CCS(=O)(=O)C3)N=C2C)C=C1	334158039	KEDUFUMLZDPVKH-DHYWHITESA-N	419.503	2.429	30	50	HEEA	
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	253636072	IXQXTLBVUAXXNT-LFKGFNEKSA-N	422.493	2.300	30	50	HEEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCOCC3)C2)c1	11754027	OWUNGNSIGUFRDZ-FQEVSTJZSA-N	412.530	2.300	30	50	HEEA	
C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2	254153336	YKIDGUZXBGGNBZ-JVPLYVEPSA-N	406.431	2.072	30	50	HEEA	biogenic
COc1ccccc1NC(O)=C1C=CC(=NC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1	334158014	HVNGRNMTOFXNOD-OAHLLOKOSA-N	403.460	2.340	30	50	HEEA	
C=CCN1C[C@@H](C(=O)N2CCC3(CCc4c(O)nc(C5CC5)nc43)CC2)CCC1=O	1857718782	SRRNTHNTQXXGKG-INIZCTEOSA-N	410.518	2.291	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cc(F)cc(F)c1)C2	14532527	CDOWPLBCQZAAQN-GOSISDBHSA-N	416.472	2.467	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)N=N1	2325893640	MMGOOXNYAMMNMF-QGZVFWFLSA-N	412.490	2.177	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cc(F)cc(F)c1)C2	14532528	CDOWPLBCQZAAQN-SFHVURJKSA-N	416.472	2.467	30	50	HEEA	
O=C(O)C[C@@H]1SC(N/N=C/c2cccc(OC(=O)c3cccc(F)c3)c2)=NC1=O	6974585	QUOUBNIVQCRRQO-LKKXKRCMSA-N	415.402	2.441	30	50	HEEA	
Cc1cc(F)cc(/C(O)=N/C[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)c1	328602358	BJKLJCZFZRHRQO-HNNXBMFYSA-N	400.454	2.370	30	50	HEEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Cl)cc1	1258740	LBABPDKZTHPJLP-INIZCTEOSA-N	406.847	2.476	30	50	HEEA	
C=CCOc1ccc(/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OC	16732252	CYDDMIKXYYBRCY-AQTBWJFISA-N	419.462	2.299	30	50	HEEA	
C=C(C)CN(CC)Cc1ccc(OC[C@@H](O)CN2CCN(CC)CC2)c(OC)c1	22851320	CIRFEPWRPJULKD-NRFANRHFSA-N	405.583	2.470	30	50	HEEA	
C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	71788010	SNEHQGZSMYSVFT-DYVFJYSZSA-N	406.435	2.092	30	50	HEEA	in-vitro
COc1nc(OC)c(OC)c(B2OC(C)(C)C(C)(C)O2)c1I	170017267	LXGVFZIBTUMAKC-UHFFFAOYSA-N	421.040	2.011	30	50	HEEA	
C=CCNC(=O)c1cccnc1-c1cnn(CC(=O)Nc2nn(C)c3ccccc23)c1	55243702	JKWXQALQYKBKTG-UHFFFAOYSA-N	415.457	2.386	30	50	HEEA	
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	71788213	AKQWPEOOTKFCGI-DYVFJYSZSA-N	406.435	2.092	30	50	HEEA	in-vitro
C=CCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nnc1-c1ccccc1O	6747380	YROZGIJITNXWAL-UHFFFAOYSA-N	416.503	2.340	30	50	HEEA	
Cc1cn2cc(CNC(=O)c3ccc(CN4CCC[C@H](C#N)C4)[nH]c3=O)nc2s1	77287418	LPSHSUUFLLJEHN-CQSZACIVSA-N	410.503	2.058	30	50	HEEA	
C=CCN(Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1)[C@@H]1CCS(=O)(=O)C1	19595537	VVGXSAUNFMQEDZ-MRXNPFEDSA-N	421.519	2.278	30	50	HEEA	
COc1cc(C#N)ccc1OCCN1CC(S(=O)(=O)N2CCc3ccccc32)C1	170598184	XUJDYRPQBINBSY-UHFFFAOYSA-N	413.499	2.022	30	50	HEEA	
C[C@H](c1ccccc1)N1C[C@@H](C(=O)NS(=O)(=O)Cc2ccccc2C#N)CC1=O	2325819589	KGMWBEVBMNBXFG-BEFAXECRSA-N	411.483	2.114	30	50	HEEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cncn2)cs1	4727219	IIQBNNKTAKNOPZ-MRXNPFEDSA-N	400.460	2.242	30	50	HEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OC)c(OC)c2)cc1	6786531	VHLUVHVBYMDJFH-IBGZPJMESA-N	413.426	2.283	30	50	HEEA	biogenic
CN1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)CC1	67602161	WJTHPLWBSSESBN-UHFFFAOYSA-N	412.515	2.082	30	50	HEEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCN=[N+]=[N-])cc1	230491158	RCRFPWKHJGMATE-UHFFFAOYSA-N	417.484	2.077	30	50	HEEA	
N#Cc1ccnc(N2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)c1	1857703922	WPSHGRRNWAGIEP-FQEVSTJZSA-N	410.449	2.368	30	50	HEEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	905785	CUCJKEPGZFEMJM-FQEVSTJZSA-N	407.470	2.301	30	50	HEEA	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(N2)c2ccccc2C1=O	18179729	WPKSMFVZECHGQB-AWEZNQCLSA-N	402.366	2.147	30	50	HEEA	biogenic
C#CCCC1(CCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)N=N1	2325894943	ZRAKXBLOYLANCO-LICLKQGHSA-N	400.504	2.487	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccc(F)cc1F)C2	14755280	IXKOEGHSUZAJAJ-KRWDZBQOSA-N	416.472	2.467	30	50	HEEA	
COC(=O)c1cc(/N=C(\O)C[C@@H]2N[C@H]3CCCC[C@H]3N=C2O)cc(C(=O)OC)c1	82056153	YGZSNFKLHOULJN-XHSDSOJGSA-N	403.435	2.477	30	50	HEEA	
O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2	828327218	LFAIODFPRGPKSV-HKBKRHGFSA-N	403.394	2.341	30	50	HEEA	biogenic
COc1cccc(-n2c(SCC(O)=Nc3nn[nH]n3)nc3ccccc3c2=O)c1	328599429	RUYGRGQWGDZBAS-UHFFFAOYSA-N	409.431	2.288	30	50	HEEA	
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	4212851	WBGKWQHBNHJJPZ-LECWWXJVSA-N	416.514	2.327	30	50	HEEA	biogenic,fda
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCCc1ccccc1F)C2	14540951	VOBSPLGROLFYDE-GOSISDBHSA-N	412.509	2.370	30	50	HEEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCC(C)(C)CN(C)C)C2	14541794	PIJXQJSCHWEAMX-KRWDZBQOSA-N	419.639	2.293	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1)c1ccc(F)cc1	18100827	OHRDXVSTTXAOIH-GOSISDBHSA-N	400.406	2.329	30	50	HEEA	
CCCCCOC(=O)CNc1nc(NCC(=O)OCCCCC)nc(OCC#N)n1	8892100	CUTZLVKLFFGCAU-UHFFFAOYSA-N	422.486	2.065	30	50	HEEA	
C=CCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3cc(C)ccc3nc21	100642357	IITMYKWZHCOIOF-UHFFFAOYSA-N	406.467	2.456	30	50	HEEA	
CN(Cc1ccccc1)C(O)=C1C=CC(=NC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1	334158282	CORZTTMOQODFMU-SFHVURJKSA-N	401.488	2.352	30	50	HEEA	
Cc1nn(-c2ccccc2)c(C)c1[C@H]1COCCN1S(=O)(=O)CC1(C#N)CC1	952887711	VNUOCYDUVVFICK-GOSISDBHSA-N	400.504	2.496	30	50	HEEA	
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	254019901	ZOCUOMKMBMEYQV-ZWFOANJWSA-N	420.477	2.221	30	50	HEEA	
CNC(=O)[C@H](C)Oc1ccc(Br)cc1/C=N/Nc1nccc(OC)n1	1875309250	ARZSAMPADFZEKO-YPZZKDGISA-N	408.256	2.207	30	50	HEEA	
N#Cc1cnn2c(O)cc(CN[C@H](CCO)c3ccc(Br)cc3)nc12	2325850127	MRCPMOQUINSLRE-OAHLLOKOSA-N	402.252	2.282	30	50	HEEA	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1	5354777	JFUQPUZPFJGWHU-KRWDZBQOSA-N	410.470	2.295	30	50	HEEA	
CC(C)(C)OC(=O)NC[C@@]1(C)CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)C1	225767376	SIIKATFJZPCISG-OAQYLSRUSA-N	400.479	2.051	30	50	HEEA	
C#CCCCS(=O)(=O)N1CC[C@](c2nc(-c3ccncc3)no2)(C(F)(F)F)C1	952895032	XPDGPPWUUCSJPR-INIZCTEOSA-N	414.409	2.381	30	50	HEEA	
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	4428804	FOVFLADZRUACHW-SIRPWMCASA-N	414.476	2.097	30	50	HEEA	biogenic,in-vitro
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccccc1O	4815670	FWNHMCZOEGJSPI-ZVHZXABRSA-N	418.457	2.024	30	50	HEEA	
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	252428762	ZEKGQEHRWPBNLZ-PLPZUOTISA-N	403.232	2.247	30	50	HEEA	
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	257347843	VUUVQSSKKHJUHI-PKZPLIPCSA-N	406.519	2.144	30	50	HEEA	
CC(O)=C1C=CC(=NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)C=C1	334158380	KBJDZSSIBBLMIY-GOSISDBHSA-N	421.496	2.187	30	50	HEEA	
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	253636078	IXQXTLBVUAXXNT-MRXIIVIPSA-N	422.493	2.300	30	50	HEEA	
C=C[C@H](O)C(=O)NC[C@@H]1CC[C@H]1NC(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1	2325872158	KPBDUAZGVHBZCO-GHJWDPDVSA-N	411.380	2.238	30	50	HEEA	
C[C@]12C=CC(=O)[C@H](CCC(=O)CNc3c(O)ccc(C(=O)O)c3O)[C@H]1[C@@H]1CC[C@H]2O1	215953170	IGBNLKVUOHQLTO-BQOQAAEKSA-N	415.442	2.496	30	50	HEEA	
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	257349984	TWTQAUNDMFWPEE-CUFITXDISA-N	406.519	2.385	30	50	HEEA	
C=CCN(CC=C)C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1	11874305	GRXUQCHXGJBDEF-UHFFFAOYSA-N	407.536	2.150	30	50	HEEA	
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	257349987	TWTQAUNDMFWPEE-KKUBKWCTSA-N	406.519	2.385	30	50	HEEA	
Cc1nnn(C23C[C@H]4C[C@@H](CC(NC(=O)c5ccc(C#CC(C)(C)O)o5)(C4)C2)C3)n1	952986143	FFERKDQBGBUDBH-TUKZGULFSA-N	409.490	2.175	30	50	HEEA	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(C)(C)C#N)cc1	949177	YZEAKALNDYLLTA-IBGZPJMESA-N	413.499	2.229	30	50	HEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1OC	13123260	BEEYEJORAHPGAW-LJQANCHMSA-N	411.458	2.239	30	50	HEEA	
COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)ccc1O	15746810	LKJJUICYWPBMQU-PPAWOMOGSA-N	416.434	2.490	30	50	HEEA	
C=CCOc1ccc(Cl)cc1CN1C[C@@H]2CN(C(=O)COCC)C[C@]2(CO)C1	1772805156	ZYYGXFCKSYOOTG-UTKZUKDTSA-N	408.926	2.194	30	50	HEEA	
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	250604805	ALEXXDVDDISNDU-LDDHNZGVSA-N	404.503	2.352	30	50	HEEA	
C#CCCC1(CCC(=O)N2CCC[C@@H](NS(=O)(=O)c3cccc(F)c3)C2)N=N1	2325886132	VACPLWXUULMRAD-MRXNPFEDSA-N	406.483	2.451	30	50	HEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@]21C	257357051	LUROGHOZLOFASD-SMZOPBAZSA-N	400.471	2.049	30	50	HEEA	
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ncc[nH]3)CC2)C1=O	11789423	AMGFLBZDUMGUJI-HSZRJFAPSA-N	423.492	2.317	30	50	HEEA	
COCCn1cc([C@H]2[C@H](C/N=C(/O)c3ccnnc3)CC(=O)N2C(C)(C)C)cn1	328603956	HULYRPOYVAMBRT-MAUKXSAKSA-N	400.483	2.012	30	50	HEEA	
C=C(C)COC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(OC)c3n2)CC1	44122808	HKYNHFZSDGOSRN-UHFFFAOYSA-N	417.466	2.073	30	50	HEEA	
COc1ccc(S(=O)(=O)N(C2CC2)C(C)(C)C#N)c(NS(=O)(=O)C(F)F)c1	170609157	LYHIDYICPYXOFE-UHFFFAOYSA-N	423.463	2.115	30	50	HEEA	
COC(=O)c1[nH]c(=O)c(C#N)c(C(=O)OC)c1C(=O)c1ccc(Cl)c(Cl)c1	8655379	PRKXLNQNGZLBSE-UHFFFAOYSA-N	409.181	2.358	30	50	HEEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCC(C)(C)CN(C)C)C2	14541793	PIJXQJSCHWEAMX-QGZVFWFLSA-N	419.639	2.293	30	50	HEEA	
CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2ccc(C#N)cc2)C1	1857703688	WJZKVDNBIZMPIL-AOHZBQACSA-N	410.562	2.387	30	50	HEEA	
C=CCOC(=O)CC(Cn1c(=O)sc2ccccc21)(C(=O)OCC)C(=O)OCC	5325057	YMCALYADYXRZFP-UHFFFAOYSA-N	421.471	2.295	30	50	HEEA	
N/C(=N/N=C/c1cccs1)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	15919628	WVZIEZPMQHHEDM-VVSAQIQQSA-N	403.445	2.370	30	50	HEEA	
CC(C)(C)NS(=O)(=O)C1(CN=c2c(Br)c[nH]cc2C#N)CCC1	2325861279	LCTAZAPCJHRNLF-UHFFFAOYSA-N	401.330	2.190	30	50	HEEA	
CC(O)=C1C=CC(=NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)C=C1	334158381	KBJDZSSIBBLMIY-SFHVURJKSA-N	421.496	2.187	30	50	HEEA	
Cc1ccc(C(=O)N=[S@@]2(=O)CCCN(C(=O)C3=CCCCO3)CC2)cc1C#N	2332238483	ASQCFAZHRSONGM-MUUNZHRXSA-N	401.488	2.402	30	50	HEEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1	5135281	YERVUXCUVBERMZ-HXUWFJFHSA-N	407.470	2.301	30	50	HEEA	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc(F)ccc1C	13945000	XULSAUWYIBKZBQ-UHFFFAOYSA-N	405.499	2.475	30	50	HEEA	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC	19883062	MJAOHXLMNDIZRK-GOSISDBHSA-N	400.431	2.437	30	50	HEEA	
CCCCOC(O)=C1C=CC(=N/C=C2/C(=O)N([C@H]3CCS(=O)(=O)C3)N=C2C)C=C1	334158040	KEDUFUMLZDPVKH-DOMIHHEKSA-N	419.503	2.429	30	50	HEEA	
CSCC[C@@H](C(=O)O/N=C(\N)c1cccs1)N1C(=O)c2ccccc2C1=O	253411481	OQOVMMNXWANFQB-ZDUSSCGKSA-N	403.485	2.330	30	50	HEEA	
CN(CCc1ccccn1)[C@@H]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@H]1O	15064446	LPHHSEZIQTUGSF-DNQXCXABSA-N	407.558	2.314	30	50	HEEA	
CCOC(=O)[C@]12[C@@H]3C4=C(CCC4=O)[C@@H]4[C@@H]3[C@H]3[C@@H]1C1=C(C(=O)CC1)[C@@H]3[C@@]42C(=O)OCC	104300015	XKEZFUHQUXTZFY-OHDBRKLXSA-N	408.450	2.170	30	50	HEEA	
CCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	216186073	BYUDUTQFDNJUSW-LRSLUSHPSA-N	406.628	2.200	30	50	HEEA	
Cc1c(C#N)c(NC(=O)CN2CC[S@](=O)C[C@H]2C)n(-c2ccc(F)cc2)c1C	230157640	GBFSFWDZBMOWOY-QYSRSOONSA-N	402.495	2.496	30	50	HEEA	
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	239259403	ZEKGQEHRWPBNLZ-VQKTXLSGSA-N	403.232	2.247	30	50	HEEA	
O=C(c1cnn2c1C[C@@H](C/N=C(/O)c1cccnc1)CC2)N1CCc2cnccc21	328605034	MAXAYRGVXCRDKO-HNNXBMFYSA-N	402.458	2.443	30	50	HEEA	
C=C(Cl)Cn1c(=O)c(CN2CCC[C@@H](C(N)=O)C2)cc2cc(OC)c(OC)cc21	12002995	HMABOOZGFYVVPU-CQSZACIVSA-N	419.909	2.469	30	50	HEEA	
CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(S(=O)(=O)[C@H](C)C#N)cc2)CC1	170616948	FKGVLECMRUUMEX-CQSZACIVSA-N	406.508	2.141	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccccc1OC)C2	14536736	RJGCVNXKFTYGBX-SFHVURJKSA-N	410.518	2.197	30	50	HEEA	
COC(O)=C1C=CC(=NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)C=C1	334158307	FTHFSZGJCIXPEC-HNNXBMFYSA-N	417.487	2.245	30	50	HEEA	
C=CCOc1cccnc1C(=O)NC1CC(NC(=O)c2ncccc2OCC=C)C1	2325723897	RPKONUPTHUPRJD-UHFFFAOYSA-N	408.458	2.297	30	50	HEEA	
COCCCNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1	170005364	UQTKRZQAJOCIJZ-UHFFFAOYSA-N	423.262	2.319	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1)c1cccs1	6813634	MVCAKCNQEPVPTN-GOSISDBHSA-N	413.499	2.444	30	50	HEEA	
N#Cc1c(NC(=O)CN2CCN(C(=O)[C@H]3CCCO3)CC2)sc2c1CCCCC2	35800915	PASOLOLOKZKNCQ-QGZVFWFLSA-N	416.547	2.150	30	50	HEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)o1	13482757	YRDPOAYTCGEIKR-MAAWUACBSA-N	417.458	2.391	30	50	HEEA	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(N2)c2ccccc2C1=O	18121730	BTZLXIOTUOQASE-OAHLLOKOSA-N	416.393	2.157	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc(F)cc1	19884518	IIXZPROPBDIPLR-LJQANCHMSA-N	411.433	2.131	30	50	HEEA	
N#Cc1cccnc1N1CCC(N2CCC[C@@H](C(=O)NCc3ccccn3)C2)CC1	82115614	DHOZMURYLFYWBI-LJQANCHMSA-N	404.518	2.345	30	50	HEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H]2OCCc3ccccc32)c1	750344741	GZGZJYMLNMWGBU-INIZCTEOSA-N	421.272	2.440	30	50	HEEA	
COC(=O)Cc1cc(=O)nc(/N=C(\NC(=O)c2ccccc2)Nc2ccc(C)cc2)[nH]1	2393473	JAZBKJKOMWZDGH-UHFFFAOYSA-N	419.441	2.323	30	50	HEEA	
CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccc(C#N)cc1)c(=O)n2C	20168590	MILCFBIOBTUTLE-UHFFFAOYSA-N	404.426	2.069	30	50	HEEA	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1	20264400	MYRFJNNQQBKLCR-GOSISDBHSA-N	400.431	2.437	30	50	HEEA	
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	22129830	WBGKWQHBNHJJPZ-JGHJVBRBSA-N	416.514	2.327	30	50	HEEA	biogenic
CCOC(=O)C1CCN(S(=O)(=O)c2oc(-c3ccc(C)cc3)nc2C#N)CC1	1857798775	AMVYSYZXZGRUHL-UHFFFAOYSA-N	403.460	2.486	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCCc1cccs1)C2	14543261	FZRGULKHGOMFCU-INIZCTEOSA-N	400.548	2.293	30	50	HEEA	
O=C(C[C@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(C(=O)O)cc1	4980170	CISFWUCVEZZPFC-AGZSBTIMSA-N	402.457	2.397	30	50	HEEA	
CO/N=[N+](\O)CC(=O)N1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21	225400319	FUTMNSLIWIPMTJ-UHFFFAOYSA-N	411.847	2.255	30	50	HEEA	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	15010541	DYIFIESGWVUELZ-ATVHPVEESA-N	418.471	2.155	30	50	HEEA	
Cc1cc2cc(CNC(=O)[C@@H]3C[C@@H](NC(=O)c4cccc(C#N)c4)CN3)ccc2[nH]1	67654915	XKPQWYAWTIBEEA-CTNGQTDRSA-N	401.470	2.125	30	50	HEEA	
Cc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3cccc(C#N)c3)C3=C2C(=O)OC3)cc1	169757981	KKRMITFJBFYFPA-FQEVSTJZSA-N	402.410	2.383	30	50	HEEA	
N#Cc1nccnc1N1CC[C@]2(CN(C(=O)c3ccc4ncsc4c3)CCO2)C1	1857693746	KVSBCEUIXVDYFH-HXUWFJFHSA-N	406.471	2.079	30	50	HEEA	
C#CCN1C(=O)[C@@](O)(CC(=O)c2c(C)n[nH]c2C)c2cc(Br)ccc21	4554231	FJSBLUNSDMWXRB-GOSISDBHSA-N	402.248	2.229	30	50	HEEA	
CCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	101011795	BYUDUTQFDNJUSW-LNRXMEIDSA-N	406.628	2.200	30	50	HEEA	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(I)o1)[C@H]1C=C[C@H]2C12CC2	105209485	IGDMRORWPZKYBQ-ISXLHUIHSA-N	408.195	2.415	30	50	HEEA	
C#CCNC(=O)CC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)c2cc(OC)ccc21	170614995	XFGUHVZRMXYVOO-MRXNPFEDSA-N	401.463	2.137	30	50	HEEA	
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	242390333	ALEXXDVDDISNDU-CYYHDTDOSA-N	404.503	2.352	30	50	HEEA	
Cc1cccc(C[C@@H](CO)Nc2ncncc2C(=O)N2Cc3ccc(C#N)nc3C2)c1	1875361059	ONZQHKQEMAMIOO-IBGZPJMESA-N	414.469	2.223	30	50	HEEA	
COc1ccccc1/C=C1/NC(=S)N(/C=C2/C(=O)Oc3ccccc3C2=O)C1=O	6424781	UXRHZFZZJMBGMU-QYFSLLALSA-N	406.419	2.439	30	50	HEEA	
CCn1ncc(C(=O)NC[C@@H]2CCCN(Cc3cc(C#CCO)cs3)C2)c1C	828644653	RSQXICGMBJWZIE-SFHVURJKSA-N	400.548	2.259	30	50	HEEA	
C=CCc1ccccc1OC[C@H](O)CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1	252444540	ZPGIILWHOCAGRU-RBUKOAKNSA-N	405.516	2.437	30	50	HEEA	
C#CC[C@]1(O)C[C@@H](C(=O)NC[C@H]2C=CCN2C(=O)c2cccc(-n3cccc3)c2)C1	2325872446	YBPBRRKYUDNMJR-ZYKOEDHHSA-N	403.482	2.139	30	50	HEEA	
C=CCC(O)(CC=C)[C@@H](C)NCc1c(C(=O)N2CCOCC2)nc2c(C)cccn12	12317760	VBAZHBKFHILGFS-GOSISDBHSA-N	412.534	2.477	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCCc1ccccc1)C2	14742276	WMBHCIWGANHNTG-FQEVSTJZSA-N	407.562	2.146	30	50	HEEA	
CC(=NNS(=O)(=O)c1ccc(C)cc1)C(C)=NNS(=O)(=O)c1ccc(C)cc1	257347744	SQLSELILXSFDIW-UHFFFAOYSA-N	422.532	2.312	30	50	HEEA	
Cc1c(S(=O)(=O)N2CCC3(CC2)CN(C)C(=O)CO3)sc2ccc(C#N)cc12	1772817090	GQJZWDZHKVNBSJ-UHFFFAOYSA-N	419.528	2.093	30	50	HEEA	
O=C(C[n+]1cc(O)on1)N1CCC([C@@H]2CCN(Cc3ccc(Cl)cc3)C2)CC1	23129106	NBMWNOUPZWEHJK-QGZVFWFLSA-O	405.906	2.082	30	50	HEEA	
C=CCOc1ccccc1CN1CC[C@H](N2CCN(c3ccccn3)CC2)[C@@H](O)C1	253374241	LQHVOXRKMLEIQE-VXKWHMMOSA-N	408.546	2.404	30	50	HEEA	
CCS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C#N)c2cccc(Br)c2)C1	496346583	ZNHWSOKXSIYRHE-ZFWWWQNUSA-N	414.325	2.192	30	50	HEEA	
CN1CCN(C(=O)c2cnn3c2C[C@@H](C/N=C(/O)CCc2ccsc2)CC3)CC1	328604426	JSJVUNSTYMEECJ-KRWDZBQOSA-N	415.563	2.484	30	50	HEEA	
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	253636075	IXQXTLBVUAXXNT-MHYGVNHASA-N	422.493	2.300	30	50	HEEA	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3)n2Cc2ccc(F)cc2)n(C)c1=O	4812839	QKHFDGLNCWGCPS-FSJBWODESA-N	406.421	2.067	30	50	HEEA	
CC(C)(C)OC(=O)N1CCN[C@H](C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1	169745835	VDYMKAHXSNOIJM-KRWDZBQOSA-N	416.327	2.377	30	50	HEEA	
C=CCNC(=O)CSc1nnc(-c2nn(CC)cc2Cl)n1C[C@@H]1CCCO1	2791780	QPOKOPKSIHQWGC-LBPRGKRZSA-N	410.931	2.388	30	50	HEEA	
C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)C[C@@H]1NC(=O)c3ccccc31)C2	14542161	BWHITLIOZYAPMQ-KRWDZBQOSA-N	408.458	2.005	30	50	HEEA	
C=CCN(CC=C)Cc1ccc(OC)c(OC[C@H](O)CN2CCCN(C)CC2)c1	19536250	MNOHXWIDQACZLE-OAQYLSRUSA-N	403.567	2.246	30	50	HEEA	
C=CCn1c(=O)c(C(=O)NCCCN(CC)CC)c(O)c2cc(OC)c(OC)cc21	170624620	XUDKZYUNVSHWHS-UHFFFAOYSA-N	417.506	2.372	30	50	HEEA	
N#Cc1ccnc(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)c1	299784984	LOUBYHAZNUWVMP-QFIPXVFZSA-N	424.476	2.363	30	50	HEEA	
Cc1nn(CC(F)(F)F)c(C)c1[C@H]1COCCN1S(=O)(=O)CC1(C#N)CC1	463853305	DGGMDNSETVYPCG-CYBMUJFWSA-N	406.430	2.069	30	50	HEEA	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C(/C)Cl)cc1	5624564	BDDNCRVEJRQCHM-TZFUXPCGSA-N	416.869	2.031	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCCc1ccccc1OC)C2	14747727	WTPAHCGMJKQEFM-IBGZPJMESA-N	424.545	2.240	30	50	HEEA	
C#CC[C@]1(C(=O)NC[C@@H]2CN(CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	225747830	CDIHPOCCCVKTMW-XMSQKQJNSA-N	407.555	2.252	30	50	HEEA	
COc1ccc(OC)c([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1	18122459	HGTWGSSANFBQEO-MRXNPFEDSA-N	417.421	2.256	30	50	HEEA	
C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC3CCNCC3)nc2c1=O	72421966	RDEMQABDPYMPCI-UHFFFAOYSA-N	411.893	2.484	30	50	HEEA	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	59528245	QDQSHYPJQHVPIE-RFZYENFJSA-N	400.471	2.337	30	50	HEEA	in-vitro
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)(C)C)[C@@]12C(=O)Nc1ccccc12	2294593	HEORSPPKNZHCQZ-QFIPXVFZSA-N	412.442	2.422	30	50	HEEA	
C=CCOc1ccccc1CN1CCc2nnc(CCNC(=O)C3CCC3)n2CC1	20911199	IPIKNIIUUYXTSH-UHFFFAOYSA-N	409.534	2.360	30	50	HEEA	
N#Cc1ccc(N2C[C@@H]3[C@H](CNC(=O)Cc4ccc(F)cc4)[C@H]4CC[C@]3(C2)O4)nc1	1857722540	XQTMHOBHZJLDKV-DZCCDHAISA-N	406.461	2.435	30	50	HEEA	
CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)C#Cc1ccccc1)CC2	14747134	XXSMNXZUKSYIOQ-UHFFFAOYSA-N	414.465	2.440	30	50	HEEA	
Cc1nc2c(n1CCO)CC[C@@H](/N=C(/O)CCCn1nnc(-c3ccccc3)n1)C2	328591675	LTNCVHCLHMGXAK-QGZVFWFLSA-N	409.494	2.132	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@]2(O)CC(=O)Nc3ccc(Br)cc32)N=N1	2325893582	GPKLBYZUAFKBHG-KRWDZBQOSA-N	405.252	2.061	30	50	HEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H]2COc3ccccc32)c1	754780332	WAZXOYNFIDTFAK-AWEZNQCLSA-N	407.245	2.302	30	50	HEEA	
COc1cccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1	1153424	LJOIRCBTAKSVQY-INIZCTEOSA-N	401.422	2.258	30	50	HEEA	
COc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)O)S3)o2)c([N+](=O)[O-])c1	6625628	LFFCGKWUBGKUIH-GHIJENOOSA-N	418.387	2.260	30	50	HEEA	
C=C(C)COc1ccc([C@H](CC(N)=O)c2c(O)ncc(C(=O)OC)c2O)cc1OC	253623722	IVMPQYRUVSNTDS-ZDUSSCGKSA-N	416.430	2.250	30	50	HEEA	biogenic
COCc1nc([C@H](N/C=C2/C(=O)Oc3ccccc3C2=O)c2ccc(OC)cc2)n[nH]1	824475334	PSCYVOAPQJNQAH-KZIRBZLESA-N	420.425	2.325	30	50	HEEA	
C=CCC(O)(CC=C)[C@H](C)NCc1c(C(=O)N2CCOCC2)nc2c(C)cccn12	12317761	VBAZHBKFHILGFS-SFHVURJKSA-N	412.534	2.477	30	50	HEEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N(C)CCN(CC)CC)C2	23353772	HFTSFTQWSMUMNQ-GOSISDBHSA-N	419.639	2.389	30	50	HEEA	
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	34651056	CTGSZKNLORWSMQ-DRRXZNNHSA-N	414.476	2.097	30	50	HEEA	in-vitro
CC(C)(C)OC(=O)N1C[C@@H]2OCCN(C(O)=Nc3cnn(CC(F)F)c3)[C@@H]2C1	328589649	PZXFCBHZNQGKKU-OLZOCXBDSA-N	401.414	2.014	30	50	HEEA	
CN(C(=S)S[C@@](C)(C#N)CCC(=O)ON1C(=O)CCC1=O)c1ccncc1	97944301	DDFYYWVROUGVQD-QGZVFWFLSA-N	406.489	2.206	30	50	HEEA	
N#Cc1ccc(N2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)nc1	1857682482	LBNNHUTWBILABI-FQEVSTJZSA-N	410.449	2.368	30	50	HEEA	
COCCCn1cnnc1CNS(=O)(=O)c1sc2ccc(C#N)cc2c1C	824396963	YBFSHANUGIJGRL-UHFFFAOYSA-N	405.505	2.188	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccco1	18129485	DKVYUVVXDYMVNF-SFHVURJKSA-N	400.406	2.329	30	50	HEEA	
COc1ccc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1OC	626233	IRJNFFXALBFQFE-HNNXBMFYSA-N	403.394	2.245	30	50	HEEA	biogenic
O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C\c1cc([N+](=O)[O-])ccc1O	2267196	RYFDVUANILCDLL-DHDCSXOGSA-N	419.440	2.390	30	50	HEEA	
O=C(N=C1C=CC(=C(O)NCCc2ccc(F)cc2)C=C1)N[C@H]1CCS(=O)(=O)C1	334158106	QIKSNZDLDXKACK-SFHVURJKSA-N	419.478	2.191	30	50	HEEA	
Cc1ccc(Cn2c(N/N=C/c3ccc(F)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	5120171	UOIVCHSYFDJKRZ-FOKLQQMPSA-N	406.421	2.365	30	50	HEEA	
CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@@H](CC(=O)O)S1	5565314	UNVYSPMXWSALTO-PFJSLNBISA-N	400.254	2.244	30	50	HEEA	
C#CCOc1c(Br)cc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1OC	13943438	ALVOQICOEFPSNE-SNAWJCMRSA-N	422.191	2.337	30	50	HEEA	
CN1CC[C@@H](N2CCC(/N=C(/O)CN3CCOc4ccc(Cl)cc43)CC2)C1=O	328591990	KZBZUFGOUMWVLM-MRXNPFEDSA-N	406.914	2.190	30	50	HEEA	
COCC/N=C(/[C@H]1C(=O)Nc2ccc(C#N)cc21)N1CCN(c2ccccc2O)CC1	225503907	DRUPRIIXKJJAOM-FNLARSECSA-N	419.485	2.167	30	50	HEEA	
C=CCN(C(=O)CCCc1nc(-c2cccc(OC)c2)no1)[C@@H]1CCS(=O)(=O)C1	55252990	NFDBWMBSNKBAOM-MRXNPFEDSA-N	419.503	2.270	30	50	HEEA	
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	253535705	LRJOMUJRLNCICJ-OWDOTMIMSA-N	402.487	2.128	30	50	HEEA	
O=C(CCC(=O)N1CCN(c2ccccn2)CC1)/N=C1\N[C@@H]2CCCC[C@H]2S1	41127865	LFWNWZJGAMBVBB-HZPDHXFCSA-N	401.536	2.041	30	50	HEEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N1CCN(C(C)=O)CC1)C2	14543124	ZGRYCBBLKTWCRX-LJQANCHMSA-N	413.566	2.107	30	50	HEEA	
COc1cc(/C=N/N=C2/S[C@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)ccc1O	5101719	JTEXOMRXEJFSAL-WSBTXBSGSA-N	415.427	2.420	30	50	HEEA	
CN1C(=O)C[C@@H](CNC(=O)c2cc(C#N)cn2C)[C@@H]1c1cnn(Cc2ccccc2)c1	328605254	MWQYYHKQCAODKS-PGRDOPGGSA-N	416.485	2.091	30	50	HEEA	
C=C[C@@H](O)C(=O)NC[C@@H]1CC[C@H]1NC(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1	2325872159	KPBDUAZGVHBZCO-NORZTCDRSA-N	411.380	2.238	30	50	HEEA	
C=CCn1c(SCC(N)=O)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C	8784174	OERANQBJVJOFTN-MRXNPFEDSA-N	403.508	2.177	30	50	HEEA	
COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(OC)cc2OC)cc1	17090586	WJHXEDRPQXXMEU-MTJSOVHGSA-N	416.459	2.415	30	50	HEEA	
O=C1CCC2(CCN(Cc3cc(C#CCO)cs3)CC2)CN1C[C@H]1CCCO1	92021088	CNDDXQNVZOJYNX-LJQANCHMSA-N	402.560	2.476	30	50	HEEA	
Cn1c(=O)c(C(=O)N[C@@H]2CC[C@H](NC(=O)c3cccc(C#N)c3)C2)cc2ccccc21	1857686332	RHFBTPIPYHTSNX-RBUKOAKNSA-N	414.465	2.491	30	50	HEEA	
C=CCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217673890	PYFGXPZXONCDPE-FQEVSTJZSA-N	407.426	2.121	30	50	HEEA	biogenic
CN(Cc1ccccc1)C(O)=C1C=CC(=NC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1	334158281	CORZTTMOQODFMU-GOSISDBHSA-N	401.488	2.352	30	50	HEEA	
C#CCCC1(CCNC(=O)c2cnn(-c3ccc(OC)nn3)c2C(F)(F)F)N=N1	2325893531	CGLQNAQPQGCRMZ-UHFFFAOYSA-N	407.356	2.385	30	50	HEEA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	2879146	YOXXTKUNMAJDJW-UHFFFAOYSA-N	418.431	2.074	30	50	HEEA	
COc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1	11934844	MJVJPEXIAXFRMT-LJQANCHMSA-N	412.511	2.264	30	50	HEEA	
O=S(=O)(c1ccccc1)[C@@H]1[C@@H]2[C@@H]3O[C@H]3[C@H]([C@H]1S(=O)(=O)c1ccccc1)C21CC1	257359249	ZGKNOGYCCWPRKM-GNVSMLMZSA-N	416.520	2.479	30	50	HEEA	
CC1=C(C(=O)OCCC#N)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1	4189516	VQNGWPBHDPVEJY-CQSZACIVSA-N	408.208	2.263	30	50	HEEA	
CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1cccc(OCc2ccccc2)c1	4689591	NUBZNRNEUHGLFI-ZVHZXABRSA-N	411.458	2.486	30	50	HEEA	
N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)sc2c1CCC2	16651181	YTGIFYCYORKCJL-UHFFFAOYSA-N	423.541	2.443	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1)c1ccccc1	13553088	VYIKRUGGNLLWTA-HXUWFJFHSA-N	407.470	2.382	30	50	HEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(Cl)nc2)c1	1875265049	RLEUDGWAVAURJJ-UHFFFAOYSA-N	414.668	2.417	30	50	HEEA	
CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@H](CC(=O)O)S1	4680570	UNVYSPMXWSALTO-JRUYLCMPSA-N	400.254	2.244	30	50	HEEA	
O=C(CCOCC(F)(F)C(F)(F)F)NCCNC(=O)c1c(F)cccc1F	225630101	ALGRSEOGEBEPLA-UHFFFAOYSA-N	404.282	2.415	30	50	HEEA	
COc1cc(Br)c(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cc1OC	2325863338	FFKSLYFPYUTNLT-UHFFFAOYSA-N	422.264	2.361	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCCc1ccccc1)C2	14742275	WMBHCIWGANHNTG-HXUWFJFHSA-N	407.562	2.146	30	50	HEEA	
C=CCn1cc(CN2CC[C@@H](N3CCN(CCc4ccccc4)CC3)[C@H](O)C2)c(C)n1	20450273	WMMHRJABZRVDSN-JWQCQUIFSA-N	423.605	2.173	30	50	HEEA	
CC1(C)CC(=O)C(=CNCCN2CCN(C(=S)Nc3ccccc3)CC2)C(=O)C1	100567660	PNCRBYNKMIDLOQ-UHFFFAOYSA-N	414.575	2.433	30	50	HEEA	
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)n3[nH]c(-c4ccccc4)nc3=N)o2)cc1	1857799640	QBOLBKXLKIJMJU-UHFFFAOYSA-N	406.427	2.430	30	50	HEEA	
C=CCN(CC=C)C(=O)C[C@@]1(c2ccccc2OC)CC(=O)N(CCCOC)C1=O	12281514	MHOQYNMYHKKQCJ-QHCPKHFHSA-N	414.502	2.319	30	50	HEEA	
COc1cccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C#N)cc4)ccn3n2)c1	169777096	RCVWQEJXQJFDMC-UHFFFAOYSA-N	413.437	2.473	30	50	HEEA	
COc1ccccc1CN1CCN=C(O)[C@@H]1C/C(O)=N/CCCN1CCCC1=O	82056111	UKHBKTJVHSMYOW-KRWDZBQOSA-N	402.495	2.195	30	50	HEEA	
CCN1CCN(C(=O)C/N=C(/O)CCc2nc(O)c3c(C)c(C)sc3n2)CC1	328592288	KNPIIDWSGJZPSQ-UHFFFAOYSA-N	405.524	2.067	30	50	HEEA	
COCCOCCCNc1cc(NCCCOCCOC)c([N+](=O)[O-])cc1C#N	225816374	NQAPUHSIENAMIY-UHFFFAOYSA-N	410.471	2.396	30	50	HEEA	
N#Cc1cc(CN2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)ccc1F	328605087	MHVJZRYUJKETCZ-GOSISDBHSA-N	411.481	2.052	30	50	HEEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	4148774	WLKANZQYJCAZSY-UDTVLSCZSA-N	414.414	2.381	30	50	HEEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cncn2)cs1	4727218	IIQBNNKTAKNOPZ-INIZCTEOSA-N	400.460	2.242	30	50	HEEA	
O=c1cc(N2CCOCC2)cnn1[C@H]1CCCN(CC(O)=Nc2cccc(F)c2)C1	328607590	WPYLZSSZOURENU-SFHVURJKSA-N	415.469	2.144	30	50	HEEA	
C=CCC(O)(CC=C)CNC(=O)[C@H]1CCC(=O)N(CCc2ccc(OC)cc2)C1	12596835	HKMAXLUZKZFIGT-IBGZPJMESA-N	400.519	2.476	30	50	HEEA	
C=CCN(CC=C)Cc1ccc(OC)c(OC[C@@H](O)CN2CCCN(C)CC2)c1	19536248	MNOHXWIDQACZLE-NRFANRHFSA-N	403.567	2.246	30	50	HEEA	
CC1(C)OB(c2cc(OC(F)(F)F)ccc2S(=O)(=O)NC2CC2)OC1(C)C	170005400	KLSAOQWVCMUPOJ-UHFFFAOYSA-N	407.219	2.325	30	50	HEEA	
COc1ccccc1CNC(O)=C1C=CC(=NC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1	334158556	UVBUFPLJOYIZGJ-QGZVFWFLSA-N	417.487	2.018	30	50	HEEA	
C#CCCC1(CCC(=O)NCc2cn(CC(=O)Nc3cc(F)cc(F)c3)nn2)N=N1	2325899468	FTQQIYIBGNVBOZ-UHFFFAOYSA-N	415.404	2.167	30	50	HEEA	
CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1	4746896	ZAFWYRURBFIKAA-UHFFFAOYSA-N	402.451	2.031	30	50	HEEA	
Cc1nc(C)c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)s1	1875350338	IXQFAPRKFCSAIK-UHFFFAOYSA-N	414.306	2.442	30	50	HEEA	
COc1cc(N2C[C@H](C(=O)Nc3snc(C)c3C#N)CC2=O)cc(OC)c1OC	253427380	MEDMVJPIXKWWQP-LLVKDONJSA-N	416.459	2.341	30	50	HEEA	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C#N)c2cccc(Br)c2)C1	496346582	ZNHWSOKXSIYRHE-UKRRQHHQSA-N	414.325	2.192	30	50	HEEA	
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	257358714	VXLNNRNWOGKRPL-KSFWRXLCSA-N	402.487	2.128	30	50	HEEA	
COc1nc(C)nc(N/C(O)=N/S(=O)(=O)c2ccccc2CCC(F)(F)F)n1	900594	LTUNNEGNEKBSEH-UHFFFAOYSA-N	419.385	2.398	30	50	HEEA	biogenic,in-vitro
C[C@@H](NC(=O)[C@H]1CCC(=O)N1Cc1cccc(C#N)c1)c1ccc2c(c1)NC(=O)CO2	170608136	GCBXLSMWLDGDAE-AUUYWEPGSA-N	418.453	2.258	30	50	HEEA	
N#Cc1cccc(N2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)n1	1857693140	JRZPATAVXXGRLA-FQEVSTJZSA-N	410.449	2.368	30	50	HEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)c2cc(O)nc(C3CC3)c2)c1	770892998	MUBSEHWQXJNYDB-UHFFFAOYSA-N	422.260	2.417	30	50	HEEA	
Cc1ccc2oc(N3CCC(C(=O)N4CCCn5nc(C#N)cc5C4)CC3)nc2n1	1875250358	RMGZACYRZGEQSQ-UHFFFAOYSA-N	405.462	2.248	30	50	HEEA	
C=CCOc1ccccc1CN1CC[C@@H](N2CCN(c3ccccn3)CC2)[C@H](O)C1	12586876	LQHVOXRKMLEIQE-FGZHOGPDSA-N	408.546	2.404	30	50	HEEA	
CCCCOC(O)=C1C=CC(=NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)N=C2C)C=C1	2082927036	KEDUFUMLZDPVKH-QGZVFWFLSA-N	419.503	2.429	30	50	HEEA	
CC(C)(C)NS(=O)(=O)c1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1	170006337	IMNWERPAYZCJMC-UHFFFAOYSA-N	405.329	2.248	30	50	HEEA	
N#Cc1ccc(NC2CCN(C(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)CC2)nc1	170597679	RPMRBIAJFGGHIZ-IBGZPJMESA-N	403.486	2.405	30	50	HEEA	
CCCCCC[C@H](C)C[C@H](C)/C=C/C(=O)N[C@@H]1CC2(O[C@@H]1O)[C@@H]1O[C@@H]1C(=O)[C@H]1O[C@H]12	2332918117	VUFZKMYXIBBYJI-SRWRUGGYSA-N	421.534	2.255	30	50	HEEA	
C=CCc1ccccc1OC[C@@H](O)CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1	252444539	ZPGIILWHOCAGRU-OALUTQOASA-N	405.516	2.437	30	50	HEEA	
CCn1ncc(C(=O)NC[C@H]2CCCN(Cc3cc(C#CCO)cs3)C2)c1C	828644652	RSQXICGMBJWZIE-GOSISDBHSA-N	400.548	2.259	30	50	HEEA	
CCCCOc1ccc(S(=O)(=O)N/N=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1	15658621	IGJJWTZEISPSLN-UHFFFAOYSA-N	418.431	2.408	30	50	HEEA	
N#C[C@H](C(=O)[C@@H]1COc2ccc(Cl)cc21)c1nc(=N)[nH]c(=Nc2ccccc2)[nH]1	2325744098	MWGMLKUCZVLFBI-HUUCEWRRSA-N	406.833	2.456	30	50	HEEA	
Cc1cccc(C[C@H](CO)Nc2ncncc2C(=O)N2Cc3ccc(C#N)nc3C2)c1	1875361061	ONZQHKQEMAMIOO-LJQANCHMSA-N	414.469	2.223	30	50	HEEA	
C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCC1(c2cccc(F)c2)CC1	769001458	HRMWWUVAEQTCDX-CYBMUJFWSA-N	401.463	2.101	30	50	HEEA	
Cn1cc(C#N)cc1C(=O)N[C@@H]1CCC[C@@H](NC(=O)CCc2cc(Cl)no2)C1	1857683131	CVQWZVSIKBAHRA-ZIAGYGMSSA-N	403.870	2.328	30	50	HEEA	
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	253498214	SYWHXTATXSMDSB-MCHRFJOXSA-N	422.493	2.445	30	50	HEEA	
N#CC1(CS(=O)(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1	463356057	ZCWVJGZCTZMTLC-UHFFFAOYSA-N	401.410	2.097	30	50	HEEA	
N=C(N/N=C/c1ccccc1F)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	3188683	DLGKEDUVESXVOQ-WPZNHYQYSA-N	414.418	2.447	30	50	HEEA	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)C(=O)NC1=S	1152926	WUJWZXVXZIWYBE-UXBLZVDNSA-N	411.277	2.279	30	50	HEEA	
COCCc1noc([C@H](CCSC)N/C=C2/C(=O)Oc3ccccc3C2=O)n1	824462350	KRJIGDUFJXCMIU-CMPYXILNSA-N	403.460	2.328	30	50	HEEA	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(F)cc3)n2CCc2ccccc2)n(C)c1=O	4135788	SQNLCUSQUDWEEM-ZVHZXABRSA-N	420.448	2.262	30	50	HEEA	
COc1cc(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1O	109194778	WHCYHOGXVIJGGH-DEDYPNTBSA-N	406.460	2.181	30	50	HEEA	
CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@@H]1C(=O)NO	538231	YKPYIPVDTNNYCN-MRXNPFEDSA-N	423.516	2.264	30	50	HEEA	
NC(N)=Nc1ccc(C(=O)Oc2ccc(SCCN3C(=O)CCC3=O)cc2)cc1	5840106	ILRQPCQIFIURTG-UHFFFAOYSA-N	412.471	2.052	30	50	HEEA	in-man
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCN(C(C)=O)CC1)C2	14543125	ZGRYCBBLKTWCRX-IBGZPJMESA-N	413.566	2.107	30	50	HEEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2CCOc1ccccc1	5356315	CUJNJSFXGQUFBZ-YDZHTSKRSA-N	422.420	2.087	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1)c1cccs1	6813627	MVCAKCNQEPVPTN-SFHVURJKSA-N	413.499	2.444	30	50	HEEA	
COc1cccc(F)c1/C(O)=N/C[C@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1	328602147	AMEBJLAHABFUKI-AWEZNQCLSA-N	416.453	2.070	30	50	HEEA	
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	118912449	PLBHSZGDDKCEHR-LFYFAGGJSA-N	416.514	2.374	30	50	HEEA	investigational
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)[C@H]1CCN(c2ccc(C#N)cc2)C1=O	484531532	IIEZMWUJBOCAKN-IBGZPJMESA-N	420.469	2.395	30	50	HEEA	
CC(=O)Nc1ccc(S(=O)(=O)n2c(N)c(C#N)c3nc4ccccc4nc32)cc1	3214420	AMCDQNRFTWANHV-UHFFFAOYSA-N	406.427	2.234	30	50	HEEA	
CN1C(=O)C[C@@H](C/N=C(/O)c2cnsn2)[C@@H]1c1cnn(-c2ccc(F)cc2)c1	328607194	VGSRCIWANFJTEJ-APPDUMDISA-N	400.439	2.387	30	50	HEEA	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccc[nH]4)c(=O)n32)c(OC)c1	1168506	RNTQICCXZKRDFZ-JYWRCUDFSA-N	423.494	2.170	30	50	HEEA	
C=CCC1(CC=C)CCCN1C(=O)[C@@H]1CCC(=O)N(CCCN2CCOCC2)C1	15063402	WYZQIHYNNMOTQT-HXUWFJFHSA-N	403.567	2.461	30	50	HEEA	
N#Cc1cc(S(=O)(=O)N2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)ccc1F	488822112	JWBSXVNTYLMPRR-OAHLLOKOSA-N	406.414	2.421	30	50	HEEA	
CN(Cc1cc(O)nc(=N)[nH]1)[C@@H]1CCN(c2c(C#N)cnc3c(Cl)cccc23)C1	1857530801	XQKMWQWYGUOGPY-CQSZACIVSA-N	409.881	2.379	30	50	HEEA	
C=CCn1c(SCC(N)=O)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C	8784173	OERANQBJVJOFTN-INIZCTEOSA-N	403.508	2.177	30	50	HEEA	
C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCC1(c2cccc(F)c2)CC1	769001459	HRMWWUVAEQTCDX-ZDUSSCGKSA-N	401.463	2.101	30	50	HEEA	
N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(CCc4cccnc4)C3)CC2)cn1	91444846	NQDKERSOTDCJQX-UHFFFAOYSA-N	403.486	2.436	30	50	HEEA	
N#Cc1cccc(N2CCC(N3CCC[C@@H](C(=O)NCc4ccccn4)C3)CC2)n1	82121809	IXXZVUUMDKUXIN-GOSISDBHSA-N	404.518	2.345	30	50	HEEA	
COc1cccc(CN2CCN(Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)c1	104411732	PZWOKFQLZJDTHB-XMMPIXPASA-N	408.542	2.498	30	50	HEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OC)c(OC)c2)cc1	6786590	VHLUVHVBYMDJFH-LJQANCHMSA-N	413.426	2.283	30	50	HEEA	biogenic
C=CCN1C[C@H](C(=O)N2CCC(n3nccc3NC(=O)CC(C)C)CC2)CC1=O	12584157	NDZPQAMZUPXRKC-MRXNPFEDSA-N	401.511	2.066	30	50	HEEA	
C=CCn1cc(CN2CCCC[C@@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)c(C)n1	12713190	NAXCYYHXTVXBPJ-HXUWFJFHSA-N	406.494	2.346	30	50	HEEA	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCc1c[nH]c2cc(F)ccc12	481221708	NQXVVNZNRJSZAY-ZDUSSCGKSA-N	414.462	2.204	30	50	HEEA	
COc1cccc(F)c1/C(O)=N/C[C@@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1	328602148	AMEBJLAHABFUKI-CQSZACIVSA-N	416.453	2.070	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cccc(OC)c1)C2	14542154	KMOFCFJBMHFUIM-GOSISDBHSA-N	410.518	2.197	30	50	HEEA	
C=CCn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCCC3	861833	IDAOLSYPUXDLGS-UHFFFAOYSA-N	405.545	2.474	30	50	HEEA	
CN(C)CCOc1ccccc1C(=O)N1C[C@@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12	2325703183	QZVQASUSEZSQIV-MWTRTKDXSA-N	404.470	2.113	30	50	HEEA	
N#Cc1ccc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)cc1	1857725726	JXJZNIHRBBAHJK-UHFFFAOYSA-N	419.485	2.011	30	50	HEEA	
C=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C[C@H](C)NC(=O)COCC=C	1875293936	IGWGFHUJVJFTPL-IRXDYDNUSA-N	411.543	2.402	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)N=N1	2325893557	DWBFOHCMFSQNCE-SFHVURJKSA-N	402.520	2.310	30	50	HEEA	
C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O	2277149	KJQQEAYLXXPOEH-KAMYIIQDSA-N	416.528	2.448	30	50	HEEA	
Cn1c(=O)nc(O)c2nc(C/C(=N/c3ccc(F)cc3)c3ccccc3)c(=O)[nH]c21	1775970416	BBOLPDADRKHMCG-HAHDFKILSA-N	405.389	2.225	30	50	HEEA	
CC(C)OC(=O)C1=c2/c(=C/c3ccco3)c(N)c(C#N)n2C(=O)[C@H](c2ccco2)S1	16400170	ADIUCRIVNMRFGG-FUNAXGEOSA-N	423.450	2.145	30	50	HEEA	
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	257358716	VXLNNRNWOGKRPL-YUSFRPNYSA-N	402.487	2.128	30	50	HEEA	
CCCCOC(O)=C1C=CC(=N/C=C2/C(=O)N([C@@H]3CCS(=O)(=O)C3)N=C2C)C=C1	334158038	KEDUFUMLZDPVKH-DFVHSBGISA-N	419.503	2.429	30	50	HEEA	
CN(C)CCOc1ccccc1C(=O)N1C[C@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12	2325703182	QZVQASUSEZSQIV-HJPURHCSSA-N	404.470	2.113	30	50	HEEA	
CC(C)Oc1cnccc1C(=O)NCC#CCNC(=O)c1ccncc1OC(C)C	2325742086	HGUGPPMCTXNJKB-UHFFFAOYSA-N	410.474	2.214	30	50	HEEA	
CC(=O)OC[C@H](C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)[C@H]2O	1772820464	NHVNNHGOOVAQDU-QXOXAKRMSA-N	406.475	2.014	30	50	HEEA	
C#CCCC1(CCNC(=O)c2cnn(C)c2C2CN(C(=O)OC(C)(C)C)C2)N=N1	2325893532	CHSMUFXIZPRNIK-UHFFFAOYSA-N	400.483	2.450	30	50	HEEA	
CCCn1c(N/N=C\c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C	34379093	ODAPKQQIWAGEHZ-GRSHGNNSSA-N	419.283	2.052	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1c(F)cccc1F)C2	14533993	XKJGHXQEMFQYGO-HNNXBMFYSA-N	416.472	2.467	30	50	HEEA	
Cc1cc(C)c(C#N)c(NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)n1	299788408	SEUVXTIYSZWABT-HXUWFJFHSA-N	411.550	2.331	30	50	HEEA	
Cn1c(=O)c2c(nc(SCC#N)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O	10337349	UIKFXKHJNBRAND-UHFFFAOYSA-N	409.393	2.116	30	50	HEEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCCn3cccn3)nc2c1=O	72478018	XYCDMLFNDXTZTO-UHFFFAOYSA-N	406.446	2.185	30	50	HEEA	
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)NC1=S	230037910	SEXGIEBCSZPANH-JXFKEZNVSA-N	414.487	2.316	30	50	HEEA	
C=CCn1cc(CN2CCCC[C@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)c(C)n1	12713194	NAXCYYHXTVXBPJ-FQEVSTJZSA-N	406.494	2.346	30	50	HEEA	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@]2(C#N)[C@@]3(C(=O)Nc4ccc(C)cc43)[C@]12C#N	169678716	RWNJFOWOBIJSQK-XUVXKRRUSA-N	419.445	2.068	30	50	HEEA	
C=CCN1C[C@H](C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)CC1=O	12204281	YYFKULHJBRRMSA-LJQANCHMSA-N	415.509	2.495	30	50	HEEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1cccs1	12384915	GRVOZKFLRYCWOP-QMJOVRGKSA-N	423.519	2.421	30	50	HEEA	
CCOC(=O)CN1C(=O)[C@@](O)(CC(=O)/C=C\c2ccc3c(c2)OCO3)c2ccccc21	16184305	HFEYANZCSPBNRM-HKPHNFCXSA-N	423.421	2.185	30	50	HEEA	
COc1ccc(OC)c(S(=O)(=O)N/N=C(/S)Nc2ccc3c(c2)OCO3)c1	2851313	FXSCQBSGXACGIQ-UHFFFAOYSA-N	411.461	2.024	30	50	HEEA	
Cc1cccc(OCC(=O)N2CCO[C@@]3(CCN(c4ncccc4C#N)C3)C2)c1C	1857704025	AFXJPJCXRKULMQ-QHCPKHFHSA-N	406.486	2.457	30	50	HEEA	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)(C)C)[C@]12C(=O)Nc1ccccc12	2294592	HEORSPPKNZHCQZ-JOCHJYFZSA-N	412.442	2.422	30	50	HEEA	
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	31495133	SKYPPFSYUDCEQR-NMXNWEJOSA-N	415.486	2.440	30	50	HEEA	biogenic,in-vitro
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCCc1ccc(OC)cc1)C2	14747534	LPULZUIJMUCABT-LJQANCHMSA-N	424.545	2.240	30	50	HEEA	
N/C(=N\N=C\c1cccs1)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	17731340	KSBPLARJAWFBPX-VDLQQMNMSA-N	402.457	2.160	30	50	HEEA	
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@H](C)C[C@H]32)C(=O)NC1=S	14944669	VRDFBBPSJLJMTB-APXLUKDGSA-N	414.487	2.172	30	50	HEEA	
CCN(CC)S(=O)(=O)c1cccc(/C(O)=N/[C@@H](C(O)=Nn2cncn2)C(C)C)c1	328591896	PSPRDGBFPOZVPY-MRXNPFEDSA-N	422.511	2.058	30	50	HEEA	
COc1ccccc1NC(O)=C1C=CC(=NC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1	334158013	HVNGRNMTOFXNOD-HNNXBMFYSA-N	403.460	2.340	30	50	HEEA	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	2790401	BABKNWIUJQRWPU-UHFFFAOYSA-N	408.348	2.420	30	50	HEEA	
C=CCOc1ccc(Cl)c(C(=O)Nc2cc(C(=O)NC)cc(C(=O)NC)c2)n1	2325872677	JDAUVAULKRKGQI-UHFFFAOYSA-N	402.838	2.271	30	50	HEEA	
C=CCNC(=O)CSc1nc2ccccc2c(=O)n1CCn1cc(Cl)cn1	2733723	AVMQVKKMJSTFBH-UHFFFAOYSA-N	403.895	2.341	30	50	HEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H]2COc3ccccc32)c1	754780333	WAZXOYNFIDTFAK-CQSZACIVSA-N	407.245	2.302	30	50	HEEA	
CC(C)N1CCC(N2CCN(Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)CC1	20877878	FDMFCCQJSIZOSB-VWLOTQADSA-N	413.606	2.162	30	50	HEEA	
CCCN(CCc1cccc(F)c1)C(=O)/C(=N/OCC(=O)OCC)c1cc[nH]n1	170615502	RDRIFFKTBQTAGT-LYBHJNIJSA-N	404.442	2.314	30	50	HEEA	
N#Cc1ccccc1CN1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1	2100539700	UZSOYNPNVMNZPP-UHFFFAOYSA-N	405.502	2.370	30	50	HEEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(N[C@@H](C)C(=O)O)=CC(=O)C[C@H]1C	888088434	YXLDCULBUZXCQY-MGOSUKFUSA-N	409.822	2.227	30	50	HEEA	
Cc1ccccc1[C@@H]1[C@@H](C(=O)N2CCc3c(cnc(C)c3C#N)C2)OCC(=O)N1C	2356138332	JMUZFBVDSBFRAD-YADHBBJMSA-N	404.470	2.053	30	50	HEEA	
C=CCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	4995300	OCUBOBPQLXODTG-UHFFFAOYSA-N	419.459	2.409	30	50	HEEA	
CC(C)(C)OC(=O)N[C@H](CSCc1ccccc1)C(=O)ON1C(=O)CCC1=O	100972391	TVSSLLYGMLXNIC-CQSZACIVSA-N	408.476	2.420	30	50	HEEA	
COc1cc(N2C[C@@H](C(=O)Nc3snc(C)c3C#N)CC2=O)cc(OC)c1OC	253427384	MEDMVJPIXKWWQP-NSHDSACASA-N	416.459	2.341	30	50	HEEA	
C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)N3CCC[C@@H](C)C3)cn2C)N=N1	2325893689	SHFHMPJSOJTHLI-OAHLLOKOSA-N	405.524	2.141	30	50	HEEA	
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@]132	5764369	FRYICJTUIXEEGK-NNWVIVGYSA-N	416.514	2.344	30	50	HEEA	
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	253531249	HDEDWNHZBWFQCB-YUSFRPNYSA-N	404.503	2.352	30	50	HEEA	
CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2nnc(-c3ccc(C#N)cc3)o2)C1	328606953	UFMCSDGEQAMVKU-MRXNPFEDSA-N	405.462	2.413	30	50	HEEA	
CCCCCC[C@H](C)C[C@H](C)/C=C/C(=O)N[C@@H]1C[C@]2(O[C@@H]1O)[C@H]1O[C@H]1C(=O)[C@H]1O[C@H]12	2332918119	VUFZKMYXIBBYJI-VARPUDIFSA-N	421.534	2.255	30	50	HEEA	
CC(=O)OC[C@H](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	257356047	FJSXDWMCUAMJMB-ZYOWZNIRSA-N	402.487	2.128	30	50	HEEA	
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	1857525177	HDEDWNHZBWFQCB-NEYCNIFHSA-N	404.503	2.352	30	50	HEEA	
CN(C)CCOc1ccccc1C(=O)N1C[C@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12	2325703184	QZVQASUSEZSQIV-QMHKHESXSA-N	404.470	2.113	30	50	HEEA	
CC(=O)OC[C@@H](C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)[C@H]2O	1772820465	NHVNNHGOOVAQDU-YBPJVWTPSA-N	406.475	2.014	30	50	HEEA	
O=C(OCc1ccccc1)N1CC[C@@H](CS(=O)(=O)NN=C(O)c2ccccc2)C1	328595878	IHGJSJIWIIDEBD-QGZVFWFLSA-N	417.487	2.484	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccccc1OC)C2	14536735	RJGCVNXKFTYGBX-GOSISDBHSA-N	410.518	2.197	30	50	HEEA	
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	257347334	FFSFZLHBUKCKED-QYPOCVHKSA-N	400.471	2.337	30	50	HEEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	4148776	WLKANZQYJCAZSY-FGDXXIHYSA-N	414.414	2.381	30	50	HEEA	
Fc1ccc(B2OB(c3ccc(F)c(F)c3)OB(c3ccc(F)c(F)c3)O2)cc1F	197073634	KIRMDENYWDSJJI-UHFFFAOYSA-N	419.691	2.071	30	50	HEEA	
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	4213604	ZOCUOMKMBMEYQV-GSLJADNHSA-N	420.477	2.221	30	50	HEEA	biogenic,in-man
CC(C)(C)OC(=O)NC[C@]1(C)CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)C1	225767357	SIIKATFJZPCISG-NRFANRHFSA-N	400.479	2.051	30	50	HEEA	
Cc1onc(CC(=O)Nc2cc(C(F)(F)F)ccc2NS(C)(=O)=O)c1C#N	499858211	DFRZTJGGJCRHSS-UHFFFAOYSA-N	402.354	2.426	30	50	HEEA	
COc1cc(/C(O)=N/C[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)ccc1C	328602775	CXCUMMYRFDMYQJ-MRXNPFEDSA-N	412.490	2.240	30	50	HEEA	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)[C@@H]1CCN(c2ccc(C#N)cc2)C1=O	484531535	IIEZMWUJBOCAKN-LJQANCHMSA-N	420.469	2.395	30	50	HEEA	
C/C(Cl)=C/Cn1c(N/N=C/c2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C	6382553	FNPGJTPHYBABOM-DJIYKLJVSA-N	400.870	2.331	30	50	HEEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1	1857719773	VAHRIWZENQHLKZ-MRXNPFEDSA-N	404.492	2.089	30	50	HEEA	
COc1ccc(CNC(O)=C2C=CC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)cc1	334158158	UVZJSHUSVPRAGJ-QGZVFWFLSA-N	417.487	2.018	30	50	HEEA	
N#Cc1cnn2c(=O)nc(SCc3cc4c(cc3Br)OCO4)[nH]c12	2325863217	AKTLCJROTUAUEE-UHFFFAOYSA-N	406.221	2.073	30	50	HEEA	
C[C@@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)N1CCCC1	1857799919	NSBOMOBPSKCTKZ-AWEZNQCLSA-N	403.508	2.360	30	50	HEEA	
O=C(CC1=C(c2ccccc2)CCC1=O)NCCn1nc(O)c2ccccc2c1=O	670453275	FFGKGIRQBFWUIR-UHFFFAOYSA-N	403.438	2.425	30	50	HEEA	
CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(S(=O)(=O)[C@@H](C)C#N)cc2)CC1	170616947	FKGVLECMRUUMEX-AWEZNQCLSA-N	406.508	2.141	30	50	HEEA	
C=CCn1cc(CN2CC[C@H](N3CCN(c4ccccc4F)CC3)[C@@H](O)C2)c(C)n1	248040100	SLVJFGQDGNTRLS-GOTSBHOMSA-N	413.541	2.274	30	50	HEEA	
CC(=O)OC[C@H](O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C	257356121	FYYJWGJXCGWAHJ-USJUVAGOSA-N	404.503	2.352	30	50	HEEA	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccc[nH]4)c(=O)n32)c(OC)c1	1168504	RNTQICCXZKRDFZ-JZVSFUAJSA-N	423.494	2.170	30	50	HEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C#N)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772491834	BAOMKOXOVLCSLQ-UTZJVCKASA-N	401.503	2.223	30	50	HEEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	239259401	ZEKGQEHRWPBNLZ-FBWMKEJHSA-N	403.232	2.247	30	50	HEEA	
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	253636069	IXQXTLBVUAXXNT-CEFDYNGUSA-N	422.493	2.300	30	50	HEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc3c(c2)OCO3)c1	754773206	RUEKGTGKUMHKOF-UHFFFAOYSA-N	423.244	2.097	30	50	HEEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)o1	952967077	AGWYIRTZUIOFLF-UHFFFAOYSA-N	414.409	2.235	30	50	HEEA	
C=C(C)CN(CC)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1	12028242	NCBIPCHJDXPIQS-UHFFFAOYSA-N	409.552	2.374	30	50	HEEA	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(CN2CCOCC2)c(C)s1	19932365	NDQKTKCDTSCYSB-GOSISDBHSA-N	418.515	2.353	30	50	HEEA	
C=CCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21	100633134	AYRRNRZDVSHPJD-UHFFFAOYSA-N	406.467	2.456	30	50	HEEA	
COc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C#N)cc4)ccn3n2)cc1	169780164	VHOVZCBPAKFUEH-UHFFFAOYSA-N	413.437	2.473	30	50	HEEA	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@@H]4C[C@]21C	256547597	DBNHODAAFAHQNY-BXWVDFMPSA-N	400.471	2.289	30	50	HEEA	
COc1cccc(NC(O)=C2C=CC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)c1	334158143	SYKHHVZBXWAIRO-INIZCTEOSA-N	403.460	2.340	30	50	HEEA	
CC(=O)N=C1C=CC(=N/C(O)=C2/NN([C@@H]3CCS(=O)(=O)C3)C3=C2CCCC3)C=C1	334158271	CKBAKRDDKAIXIJ-LKTLGICYSA-N	416.503	2.103	30	50	HEEA	
C=CCOCC(=O)NC[C@@H]1CCCCN1C(=O)[C@@H](CC=C)NC(=O)OC(C)(C)C	1875294559	IYNLHKYJDSOLHG-DLBZAZTESA-N	409.527	2.156	30	50	HEEA	
COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(Cc2cc(OC)c3c(c2)OCO3)C1	328605214	MMPXMOGZWZSKBR-OAHLLOKOSA-N	416.478	2.478	30	50	HEEA	
COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1OC	20029285	MWTGHGXXOATNGX-KRWDZBQOSA-N	400.431	2.437	30	50	HEEA	
CN(C)Cc1cccc(NC(=O)C(=O)NC2CCC(Oc3ncccc3C#N)CC2)c1	446197875	WOUOIYXVTMAZTM-UHFFFAOYSA-N	421.501	2.460	30	50	HEEA	
CC(C)N1CCC(N2CCN(Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)CC1	104558511	FDMFCCQJSIZOSB-RUZDIDTESA-N	413.606	2.162	30	50	HEEA	
C=CCNC(=O)CSc1nnc(-c2nn(CC)cc2Cl)n1C[C@H]1CCCO1	2791779	QPOKOPKSIHQWGC-GFCCVEGCSA-N	410.931	2.388	30	50	HEEA	
CCCCCCn1c(N/N=C\c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	33908842	ZBOXOZTYQAYUPN-NDENLUEZSA-N	413.438	2.358	30	50	HEEA	
CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2	252383281	AIRUWYNQFSVULX-DGVNBOBFSA-N	410.517	2.105	30	50	HEEA	
Cn1ccc(NCC/N=C(/O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1	328591803	NDPMNEJGCYAKDS-UHFFFAOYSA-N	405.458	3.018	30	50	HEEA	
C#CCCC1(CCNS(=O)(=O)c2ccc(NS(=O)(=O)CCC)c(F)c2)N=N1	2325900225	PTEVUXKBYRRULL-UHFFFAOYSA-N	416.500	2.221	30	50	HEEA	
C#C[C@H](NC(=O)C12CCC(C(=O)N[C@@H](C#C)C(C)(C)OC)(CC1)CC2)C(C)(C)OC	2325750094	DNIQVIXOQUHABR-JSODFGIGSA-N	416.562	2.413	30	50	HEEA	
C#CCCC1(CCC(=O)N2CCC3(CC2)CN(CC(=O)OC(C)(C)C)C(=O)O3)N=N1	2325894980	FWBYWJNJMBZBBJ-UHFFFAOYSA-N	418.494	2.497	30	50	HEEA	
C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccc2ccccc2c1	4996275	RUSLEEILOHQTEV-XQNSMLJCSA-N	419.489	2.144	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1cccc(OC)c1)C2	14742335	JAENGNVGNCQVCR-LJQANCHMSA-N	423.561	2.112	30	50	HEEA	
O=C(O)C[C@H]1S/C(=N/N=C/c2cccc(OC(=O)c3cccc(F)c3)c2)NC1=O	16115549	QUOUBNIVQCRRQO-SBUZPKSBSA-N	415.402	2.441	30	50	HEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@]21C	257357144	MHKSVJLDCGZOIC-SMZOPBAZSA-N	402.487	2.273	30	50	HEEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccncc1	19880030	LZRRWXJPPZPEOQ-IBGZPJMESA-N	409.442	2.340	30	50	HEEA	
C=C(C)CN(Cc1cn(Cc2cccnc2)nn1)Cc1cn(Cc2cccnc2)nn1	225514281	WHRUPFPCHFJVQR-UHFFFAOYSA-N	415.505	2.335	30	50	HEEA	
C=CCN(CC=C)Cc1ccc(OC[C@H](O)CN2CCC(C(=O)OC)CC2)cc1	12432899	CGCWFSLDFKAWRR-OAQYLSRUSA-N	402.535	2.485	30	50	HEEA	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C	256547599	DBNHODAAFAHQNY-USJUVAGOSA-N	400.471	2.289	30	50	HEEA	
COC(=O)[C@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1	2560792	VHGXRGXCDVQIKS-KRWDZBQOSA-N	407.444	2.168	30	50	HEEA	in-vitro
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(CN2CCOCC2)c(C)s1	19932362	NDQKTKCDTSCYSB-SFHVURJKSA-N	418.515	2.353	30	50	HEEA	
COc1ccc(NC(O)=C2C=CC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)cc1	334157915	DVNSLHIUGFXEKP-MRXNPFEDSA-N	403.460	2.340	30	50	HEEA	
N#Cc1cccc(CN2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)c1	2100473147	AGGPWOVXJMIVDO-UHFFFAOYSA-N	405.502	2.370	30	50	HEEA	
CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)n([C@@H]3CCCCO3)n2)OC1(C)C	169936362	VGGAKELQAYTDKG-INIZCTEOSA-N	404.125	2.181	30	50	HEEA	in-vitro
COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1	11934843	MJVJPEXIAXFRMT-IBGZPJMESA-N	412.511	2.264	30	50	HEEA	
COc1cc(C#N)c(NC(=O)CN2CCN(c3ccccc3OC)CC2)cc1OC	55226418	RNIKOYIMFHBPJW-UHFFFAOYSA-N	410.474	2.345	30	50	HEEA	
O=C(CON=C1NS(=O)(=O)c2ccccc21)Nc1ccc(Cc2ccncc2)cc1	1875255293	GOMJXPMQXAKHSB-UHFFFAOYSA-N	422.466	2.281	30	50	HEEA	
C=CCOc1ccccc1CN1CCc2nnc(CCNC(=O)c3ccoc3)n2CC1	20109935	MQVWRNSITODEAS-UHFFFAOYSA-N	421.501	2.467	30	50	HEEA	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC	2990970	DCURZTPFMQQOQP-LFIBNONCSA-N	420.377	2.072	30	50	HEEA	
COC(=O)c1cc(/N=C(\O)C[C@@H]2N[C@H]3CCCC[C@@H]3N=C2O)cc(C(=O)OC)c1	82056155	YGZSNFKLHOULJN-JYJNAYRXSA-N	403.435	2.477	30	50	HEEA	
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	257361245	PGQOWJBTWKJAQR-XXYYOONJSA-N	419.518	2.159	30	50	HEEA	
Cc1n[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)nc1=O	4158867	RVGUEXQSLBDGML-LNKIKWGQSA-N	403.034	2.150	30	50	HEEA	
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1	19794396	KZGIZARUVKJWDD-INIZCTEOSA-N	400.318	2.397	30	50	HEEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1	19138811	CBAHBNDGYYARGB-HXUWFJFHSA-N	407.470	2.301	30	50	HEEA	
C=C(C)Cn1c(SCC(N)=O)nc2ccc(I)cc2c1=O	1112747	QDIIDADNXSHTCY-UHFFFAOYSA-N	415.256	2.155	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](N(C)Cc1ccccc1)C2	14753484	QMTCTZWGWJPJGI-FQEVSTJZSA-N	407.562	2.446	30	50	HEEA	
N#Cc1ccc(N2CCC(N3CCC[C@@H](C(=O)NCc4cccnc4)C3)CC2)nc1	82108611	BFDSMSMTJYKQBE-HXUWFJFHSA-N	404.518	2.345	30	50	HEEA	
C=CCOCC(=O)NC[C@H]1CCCCN1C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C	1875294562	IYNLHKYJDSOLHG-SJORKVTESA-N	409.527	2.156	30	50	HEEA	
CC1=C(C(=O)OCCC#N)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1	4189515	VQNGWPBHDPVEJY-AWEZNQCLSA-N	408.208	2.263	30	50	HEEA	
COc1ccc(-c2csc(C3=C(N)N(CCCN4CCOCC4)CC3=O)n2)cc1	95405722	XQDCIXSFCCSOHI-UHFFFAOYSA-N	414.531	2.053	30	50	HEEA	
O=C(c1cnn2c1C[C@@H](C/N=C(/O)c1cccc3cc[nH]c13)CC2)N1CCOCC1	328607542	WHHFRFYSPBHOCO-HNNXBMFYSA-N	407.474	2.404	30	50	HEEA	
C#CCCCS(=O)(=O)N1CC[C@@](c2nc(-c3ccncc3)no2)(C(F)(F)F)C1	952895034	XPDGPPWUUCSJPR-MRXNPFEDSA-N	414.409	2.381	30	50	HEEA	
COc1ccccc1CNC(O)=C1C=CC(=NC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1	334158555	UVBUFPLJOYIZGJ-KRWDZBQOSA-N	417.487	2.018	30	50	HEEA	
N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCC2	6017543	FNOCUFZAVZCGEZ-UHFFFAOYSA-N	402.501	2.210	30	50	HEEA	
Cc1c(S(=O)(=O)NCCCN2CCC[C@@H](CO)C2)sc2ccc(C#N)cc12	670453707	RYQHYCROXNFJQB-MRXNPFEDSA-N	407.561	2.454	30	50	HEEA	
COc1ccc(/N=C(\S)N2CCC(C(N)=O)(N3CCCCC3)CC2)c(OC)c1	4574619	PHRIPJOFITZAOT-UHFFFAOYSA-N	406.552	2.427	30	50	HEEA	
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	6304550	LRJOMUJRLNCICJ-VVCDUNCFSA-N	402.487	2.128	30	50	HEEA	in-vitro
N=C(N/N=C/c1ccccc1F)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	19882158	QLMJIKZQOWDBID-WPZNHYQYSA-N	414.418	2.447	30	50	HEEA	
C=CCn1c(=O)c(C(=O)NCCCOC(C)C)c(O)c2cc(OC)c(OC)cc21	170624605	IAOBCTNSMNEFEL-UHFFFAOYSA-N	404.463	2.455	30	50	HEEA	
N#Cc1cc(F)cc(C(=O)N2CCc3ncc(CNC(=O)C4CCOCC4)cc3C2)c1	1875247077	JZDUNLAPJHXENM-UHFFFAOYSA-N	422.460	2.334	30	50	HEEA	
C/C(Cl)=C\Cn1c(N/N=C(\C)c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	5197565	DZFSZAYGQPYWKK-XRWVUWAWSA-N	416.869	2.118	30	50	HEEA	
Cc1nc(NC(=O)c2cccc([C@@]3(C)NC(=O)NC3=O)c2)sc1SCC#N	495168771	CFKYJYCQSBHEHH-QGZVFWFLSA-N	401.473	2.374	30	50	HEEA	
C#CCCC1(CCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)C(=O)NC4=O)CC2)N=N1	2325899546	JPGDGBUNWLCHNG-UHFFFAOYSA-N	421.457	2.103	30	50	HEEA	
C=CCOCCN1C(=O)[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C1=O	2999409	NFVZHCHTJBYZJN-YTCBPCPPSA-N	404.422	2.470	30	50	HEEA	
C[C@@H](NC(=O)[C@@H]1CCC(=O)N1Cc1cccc(C#N)c1)c1ccc2c(c1)NC(=O)CO2	170608134	GCBXLSMWLDGDAE-KUHUBIRLSA-N	418.453	2.258	30	50	HEEA	
CN(CCNC(=O)NCCN(C)Cc1ccc(C#N)cc1)Cc1ccc(C#N)cc1	225618268	PUNTXXMARUSGJT-UHFFFAOYSA-N	404.518	2.293	30	50	HEEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@H](CCC(=O)N3CCOCC3)C2)c1	11754028	OWUNGNSIGUFRDZ-HXUWFJFHSA-N	412.530	2.300	30	50	HEEA	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc(S(N)(=O)=O)cc1	13687351	MVVXHBXDMYRZNX-UHFFFAOYSA-N	412.496	2.174	30	50	HEEA	
C#CCCC1(CCC(=O)NCc2nnnn2-c2ccc(Br)cc2)N=N1	2325899525	IZBWUYDNBYVOLI-UHFFFAOYSA-N	402.256	2.397	30	50	HEEA	
CNC(=O)C[C@@H]1S/C(=N/c2ccc(C)cc2C)N(CCC2(O)CCOCC2)C1=O	1875255238	KFTLBDUBFKAISN-OLRQPGBRSA-N	419.547	2.303	30	50	HEEA	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(/C)Cl)cc1	5921131	PMZIFBZLBDGEGX-TZFUXPCGSA-N	416.869	2.411	30	50	HEEA	
COc1ccc(CCNC(=S)N/C=C2\C(=O)Oc3ccccc3C2=O)cc1OC	4671312	YBFUWFUYQKAIFD-QINSGFPZSA-N	412.467	2.396	30	50	HEEA	
CN1CCN(/N=C/c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)CC1	4741410	ZDIDOUSOYMVBIP-UFFVCSGVSA-N	410.425	2.375	30	50	HEEA	
N#Cc1ccnc(CN2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)c1	299784973	LOUBYHAZNUWVMP-JOCHJYFZSA-N	424.476	2.363	30	50	HEEA	
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	253497578	MOVRKLZUVNCBIP-RAJFKZSPSA-N	400.471	2.337	30	50	HEEA	biogenic
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCCc1cccc(OC)c1)C2	14540661	UYTSZHFPEGLVOY-IBGZPJMESA-N	424.545	2.240	30	50	HEEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)o1	13003387	DRPRLLPGCZTFEM-LJQANCHMSA-N	411.458	2.284	30	50	HEEA	
C=CCC(O)(CC=C)CNC(=O)c1ccccc1OC1CCN(C(=O)COC)CC1	14952144	OOYHSEYKFIDWCO-UHFFFAOYSA-N	416.518	2.316	30	50	HEEA	
Clc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	4598858	ZXKKIKDOFRSSPT-KGENOOAVSA-N	402.886	2.249	30	50	HEEA	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)C1	4180683	PVIULEMZHXUANH-INIZCTEOSA-N	423.469	2.368	30	50	HEEA	
CCOc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1Br	252509926	YYRMPHUDNLOWEU-JRUYLCMPSA-N	400.254	2.244	30	50	HEEA	
COCc1noc(CN2CCN(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)CC2)n1	444863718	YWPPOIORCFPBLS-UHFFFAOYSA-N	424.383	2.456	30	50	HEEA	
C#CCCC1(CCC(=O)NCc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)N=N1	2325894687	HUDPLVNUSWSMCH-KRWDZBQOSA-N	418.519	2.116	30	50	HEEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	4148759	HPKNHOGSUNXFFK-QOJFYFMMSA-N	413.426	2.201	30	50	HEEA	
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	257349985	TWTQAUNDMFWPEE-IWVRSHLXSA-N	406.519	2.385	30	50	HEEA	
CN(CCN(C)/N=C/c1cc([N+](=O)[O-])ccc1O)/N=C/c1cc([N+](=O)[O-])ccc1O	2897286	GVHMUQBQOFUZJN-AYKLPDECSA-N	416.394	2.146	30	50	HEEA	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cc(C(F)(F)F)nn1C1CC1	1875329878	HUFRGNFSGNJYSW-NSHDSACASA-N	405.384	2.249	30	50	HEEA	
N#Cc1ccc(NC2CCN(C(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)CC2)nc1	170597678	RPMRBIAJFGGHIZ-LJQANCHMSA-N	403.486	2.405	30	50	HEEA	
Cc1ccc(Cn2c(N/N=C/c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	5026989	CLYCROGLKXLIBG-WYMPLXKRSA-N	420.448	2.376	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NC1Cc3ccccc3C1)C2	14745888	AGIANANKQSPURP-FQEVSTJZSA-N	419.573	2.071	30	50	HEEA	
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	252441315	PGQOWJBTWKJAQR-OSZJDDRVSA-N	419.518	2.159	30	50	HEEA	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)c(OC)c1	1186955	VKBBWNTVKIRGEM-OLROSQPISA-N	424.478	2.434	30	50	HEEA	
N#Cc1c(N)ncnc1N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1[C@H]2Cc1ccccc1	2356161980	ROADRXUUVJRNLF-UMGGQSCQSA-N	402.502	2.379	30	50	HEEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)C#CC)CC2)C1=O	14883674	VZCAYVYEZIMEGX-DEOSSOPVSA-N	405.498	2.195	30	50	HEEA	
COc1cc(/C=N\n2nnnc2N)cc(Br)c1OCc1ccccc1	32638478	HUBSTWSJMFGBRV-OCKHKDLRSA-N	403.240	2.488	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@H](CC(C)C)N=C2NS(=O)(=O)c3ccccc32)N=N1	2325893521	BOXXQHNOLIXJRS-INIZCTEOSA-N	415.519	2.222	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1cccc(C)c1)C2	14747948	DKODSBAAJZLPLA-FQEVSTJZSA-N	407.562	2.412	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1)c1cccs1	5043448	CRUSJXXNHPQOCT-GOSISDBHSA-N	413.499	2.444	30	50	HEEA	
C#CCNC(=O)CC(=O)N1CC[C@H](NC(=O)OC(C)(C)C)c2cc(OC)ccc21	170614996	XFGUHVZRMXYVOO-INIZCTEOSA-N	401.463	2.137	30	50	HEEA	
CN1C(=O)C[C@@H](CNC(=O)c2ccc(C#N)cn2)[C@@H]1c1cnn(Cc2ccccc2)c1	328608105	XYZQMUGBAUCEJF-PGRDOPGGSA-N	414.469	2.147	30	50	HEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C#N)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772491831	BAOMKOXOVLCSLQ-PJPXKQQPSA-N	401.503	2.223	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@@]2(O)CC(=O)Nc3ccc(Br)cc32)N=N1	2325893583	GPKLBYZUAFKBHG-QGZVFWFLSA-N	405.252	2.061	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccco1	19885041	SSTHJJBZDXNRRH-GOSISDBHSA-N	400.406	2.329	30	50	HEEA	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccc(O)cc1	39948150	KWLYOSVZLGOKIR-ZVHZXABRSA-N	418.457	2.024	30	50	HEEA	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1	20264397	MYRFJNNQQBKLCR-SFHVURJKSA-N	400.431	2.437	30	50	HEEA	
CCN1CCN(C[C@@H](O)COc2cccc(CN3CCC(C)(C#N)CC3)c2)CC1	95501529	DBCMFBQSJWQPAA-OAQYLSRUSA-N	400.567	2.189	30	50	HEEA	
C#CCOc1c(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Br)cc1OC	13124697	BNZSXSBVKOHPTN-PLNGDYQASA-N	422.191	2.337	30	50	HEEA	
Cc1ccc(Cn2c(N/N=C\c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	71782639	GNVISQAGBNPTBH-QRVIBDJDSA-N	402.458	2.236	30	50	HEEA	
C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)[C@H]1CC(=O)Nc3ccccc31)C2	14537363	HNVNJLYTUWFGRK-HNNXBMFYSA-N	408.458	2.257	30	50	HEEA	
COc1cccc(NC(O)=C2C=CC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)c1	334158144	SYKHHVZBXWAIRO-MRXNPFEDSA-N	403.460	2.340	30	50	HEEA	
CCc1nnc(N2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)c(C#N)c1CC	170662088	UGKHBOHAMFQACA-NRFANRHFSA-N	404.518	2.401	30	50	HEEA	
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	1857524412	MOVRKLZUVNCBIP-LUKCQHEISA-N	400.471	2.337	30	50	HEEA	
C=CCOCCN1C(=O)[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C1=O	2999410	NFVZHCHTJBYZJN-GLCVTWPJSA-N	404.422	2.470	30	50	HEEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCC(=O)OC(C)(C)C)cc1	144794571	GAURGLGHXALBCV-UHFFFAOYSA-N	418.508	2.092	30	50	HEEA	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1	2766204	USNPCQUSCPVYNG-UHFFFAOYSA-N	410.267	2.283	30	50	HEEA	
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	3977990	SYWHXTATXSMDSB-GSLJADNHSA-N	422.493	2.445	30	50	HEEA	biogenic,in-man
COc1cc(Br)cc(C=NNc2cn[nH]c(=O)c2Br)c1O	245241884	SMLBYTKOFZRFBH-UHFFFAOYSA-N	418.045	2.455	30	50	HEEA	
CC1(C)[C@H]2CC[C@@H](C(=O)N[C@@H](CO)CNC(=O)/C=C/C(=O)c3ccc(F)cc3)[C@@H]1C2	2325872181	LGUMLGLGSKUUFD-SFCYPCEWSA-N	416.493	2.230	30	50	HEEA	
C#CCCC1(CCNC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)N=N1	2325893734	XWIKSXVAIMUBBC-UHFFFAOYSA-N	402.520	2.486	30	50	HEEA	
C=CCN1CCc2c(c(C(=O)N3CCC[C@H](O)C3)nn2Cc2cccc(OC)c2)C1	14751921	ZWEXNTBSDPXYEY-SFHVURJKSA-N	410.518	2.081	30	50	HEEA	
CC(C)CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1-c1ccc(C#N)cc1	1857723696	RCPXXNYJPGHYOE-QZTJIDSGSA-N	400.504	2.312	30	50	HEEA	
CCCCCC[C@H](C)C[C@H](C)/C=C/C(=O)N[C@@H]1C[C@]2(O[C@@H]1O)[C@H]1O[C@@H]1C(=O)[C@H]1O[C@H]12	2332918116	VUFZKMYXIBBYJI-OFFQCOIDSA-N	421.534	2.255	30	50	HEEA	
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	257347335	FFSFZLHBUKCKED-SNIIRIHQSA-N	400.471	2.337	30	50	HEEA	
Cn1c(=O)c2c(nc(SCCCCC#N)n2Cc2ccccc2F)n(C)c1=O	4386102	WVDCLQQIFYDJDR-UHFFFAOYSA-N	401.467	2.407	30	50	HEEA	
COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1	4820138	MXDAFBRUBMLKLI-LJQANCHMSA-N	412.442	2.199	30	50	HEEA	
CSCC[C@H](C(=O)O/N=C(\N)c1cccs1)N1C(=O)c2ccccc2C1=O	253411479	OQOVMMNXWANFQB-CYBMUJFWSA-N	403.485	2.330	30	50	HEEA	
C=CCN1CCc2c(c(C(=O)N3CCC[C@@H](O)C3)nn2Cc2cccc(OC)c2)C1	14751919	ZWEXNTBSDPXYEY-GOSISDBHSA-N	410.518	2.081	30	50	HEEA	
CCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1	100636657	CQCWBOJXKAAHNV-UHFFFAOYSA-N	417.937	2.383	30	50	HEEA	
CCc1cc(=O)n2nc(N3CCC(C(=O)Nc4cccc(C#N)c4)CC3)sc2n1	2325729107	DFPGCHVOGVNYBL-UHFFFAOYSA-N	408.487	2.440	30	50	HEEA	
CCO/C(O)=N/S(=O)(=O)c1ccc(CCNC(=O)N2CC(C)=C(CC)C2=O)cc1	22001455	QPESVQUXCCFSRB-UHFFFAOYSA-N	423.491	2.147	30	50	HEEA	in-vitro
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	253530016	PLBHSZGDDKCEHR-DKTOEVOESA-N	416.514	2.374	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCCc1ccccc1OC)C2	14747726	WTPAHCGMJKQEFM-LJQANCHMSA-N	424.545	2.240	30	50	HEEA	
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1cnn(C)c1)CC2	12039630	ZHOAELNJESRAMC-PKTZIBPZSA-N	424.545	2.342	30	50	HEEA	
COc1ccc(C(=O)NS(=O)(=O)c2cccc(F)c2C#N)c(OC(F)F)c1	789428887	XNTILNKJMJJAIA-UHFFFAOYSA-N	400.334	2.426	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1)c1ccccc1	13553090	VYIKRUGGNLLWTA-FQEVSTJZSA-N	407.470	2.382	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccc(F)c(F)c1)C2	14539024	IUSCKBBVXVKJJA-INIZCTEOSA-N	416.472	2.467	30	50	HEEA	
C=CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(C)C[C@H](C)NC(=O)COCC=C	1875293934	IGWGFHUJVJFTPL-DLBZAZTESA-N	411.543	2.402	30	50	HEEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccccn1	13124747	BKVFFAXUQCGAEU-LJQANCHMSA-N	409.442	2.340	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCCc1cccs1)C2	14539290	AMZRIXBAEXTFAA-QGZVFWFLSA-N	413.591	2.208	30	50	HEEA	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)[C@H]1CCCO1	245329051	XIKWUKBTBCTIIE-BSYAPOIXSA-N	400.909	2.120	30	50	HEEA	
C#CCCCS(=O)(=O)N1CC[C@](c2nc(-c3cccnc3)no2)(C(F)(F)F)C1	952892918	JVBHMGWJGFFFBV-INIZCTEOSA-N	414.409	2.381	30	50	HEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCS)C(=O)[C@]12C	221831083	XFCRHLAFTSXJIP-CWUFLNSKSA-N	403.456	2.088	30	50	HEEA	biogenic
C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)(C)C)[C@]12C(=O)Nc1ccccc12	3663008	DMCZPXKWVAASEF-QFIPXVFZSA-N	412.442	2.422	30	50	HEEA	
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	1848433068	FRYICJTUIXEEGK-KHTZLJSPSA-N	416.514	2.344	30	50	HEEA	in-vitro
N/C(=N\N=C\c1cccs1)S[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	3022714	KSBPLARJAWFBPX-PFHXIJNMSA-N	402.457	2.160	30	50	HEEA	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)ccc1O	6781109	KQQRITCBGUBADK-LJQANCHMSA-N	410.426	2.115	30	50	HEEA	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C#N)c2cccc(Br)c2)C1	496346581	ZNHWSOKXSIYRHE-HIFRSBDPSA-N	414.325	2.192	30	50	HEEA	
O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)N1CCCCC1	1172143	MVOBTBBEOGBCJP-RCCKNPSSSA-N	401.488	2.390	30	50	HEEA	
CCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	216186113	BYUDUTQFDNJUSW-CMOCDZPBSA-N	406.628	2.200	30	50	HEEA	
C[C@@H](c1ccccc1)N1C[C@H](C(=O)NS(=O)(=O)Cc2ccccc2C#N)CC1=O	2325819591	KGMWBEVBMNBXFG-HNAYVOBHSA-N	411.483	2.114	30	50	HEEA	
C=C(C)Cn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	4517956	JYRFBICQWRIQJN-UFWORHAWSA-N	417.267	2.208	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1)c1ccccc1	19882810	NFJXJKPCMOJEQE-FQEVSTJZSA-N	407.470	2.382	30	50	HEEA	
COCc1nc([C@@H](N/C=C2/C(=O)Oc3ccccc3C2=O)c2ccc(OC)cc2)n[nH]1	824475335	PSCYVOAPQJNQAH-SKTWIKFTSA-N	420.425	2.325	30	50	HEEA	
CC(C)C(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	12124170	SAWUPZXCFXMGCB-GOSISDBHSA-N	423.561	2.292	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1)c1cccs1	5043449	CRUSJXXNHPQOCT-SFHVURJKSA-N	413.499	2.444	30	50	HEEA	
N#Cc1ccc(S(=O)(=O)N2CCC(Nc3cccnn3)CC2)cc1C(F)(F)F	435153023	ZMFYIKLYTJICNF-UHFFFAOYSA-N	411.409	2.632	30	50	HEEA	
CC(=O)N=C1C=CC(=NC(O)=C2NN([C@@H]3CCS(=O)(=O)C3)C3=C2CCCC3)C=C1	2082943348	CKBAKRDDKAIXIJ-MRXNPFEDSA-N	416.503	2.103	30	50	HEEA	
COc1cccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1	1153425	LJOIRCBTAKSVQY-MRXNPFEDSA-N	401.422	2.258	30	50	HEEA	
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	4870729	NFNDFYVNDUYUKZ-GOSISDBHSA-N	409.398	2.309	30	50	HEEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCC1(O)CCCCC1)C2	14535386	SNKHGXJVFXPRCW-KRWDZBQOSA-N	418.607	2.400	30	50	HEEA	
C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)NC1=S	248014148	SEXGIEBCSZPANH-OXJNMPFZSA-N	414.487	2.316	30	50	HEEA	
COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)ccc1O	55470234	LKJJUICYWPBMQU-CTJICSLTSA-N	416.434	2.490	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NC1Cc3ccccc3C1)C2	14535214	YEXWLSWPUZCVNF-IBGZPJMESA-N	406.530	2.156	30	50	HEEA	
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	239259402	ZEKGQEHRWPBNLZ-DWERLKKQSA-N	403.232	2.247	30	50	HEEA	
N#CC1(N(C2CC2)S(=O)(=O)c2ccc(N3CCOC3=O)c([N+](=O)[O-])c2)CCC1	170617359	OBBCKPATZYLHIQ-UHFFFAOYSA-N	406.420	2.151	30	50	HEEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCC[C@H](CO)C3)nc2c1=O	72411263	CXVCPXQBUTXEHX-INIZCTEOSA-N	410.474	2.403	30	50	HEEA	
COc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1	6033417	CUKNZICBUXLDTE-CAOOACKPSA-N	413.249	2.499	30	50	HEEA	
O=C1CCC2(CCN(Cc3cc(C#CCO)cs3)CC2)CN1C[C@@H]1CCCO1	92021082	CNDDXQNVZOJYNX-IBGZPJMESA-N	402.560	2.476	30	50	HEEA	
CC(=O)N=C1C=CC(=N/C(O)=C2/NN([C@H]3CCS(=O)(=O)C3)C3=C2CCCC3)C=C1	334158272	CKBAKRDDKAIXIJ-YMLMQIGFSA-N	416.503	2.103	30	50	HEEA	
N#Cc1c(F)cccc1NC(=O)Nc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O	2325901475	HPVPMQZAXXWZFZ-KRWDZBQOSA-N	421.388	2.102	30	50	HEEA	
N#Cc1ccc(N2CC[C@@H](O)[C@]3(CCCN(C(=O)c4cncc(Cl)c4)C3)C2)nc1	1857688464	KWWZHAIHDZLVOC-WIYYLYMNSA-N	411.893	2.495	30	50	HEEA	
C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OCC)c2)C(=O)NC1=S	1201223	JVCCBYLZIOGPFE-POHAHGRESA-N	411.277	2.366	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCCc1ccc(F)cc1)C2	14542374	ZVNZCZIDDXFJDB-LJQANCHMSA-N	412.509	2.370	30	50	HEEA	
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	253527892	PGQOWJBTWKJAQR-RFZIYGANSA-N	419.518	2.159	30	50	HEEA	biogenic
CN(Cc1cc(O)nc(=N)[nH]1)[C@H]1CCN(c2c(C#N)cnc3c(Cl)cccc23)C1	1857530800	XQKMWQWYGUOGPY-AWEZNQCLSA-N	409.881	2.379	30	50	HEEA	
Cc1cccc(OCC(=O)N2CCO[C@]3(CCN(c4ncccc4C#N)C3)C2)c1C	1857704024	AFXJPJCXRKULMQ-HSZRJFAPSA-N	406.486	2.457	30	50	HEEA	
COc1ccc([C@H]2NC(=O)CO[C@@H]2c2nc(C)nn2-c2ccc(C#N)cc2)cc1OC	2100558523	UPNPRIXVTFHJJX-RTWAWAEBSA-N	419.441	2.393	30	50	HEEA	
O=C(N=C1C=CC(=C(O)NCCc2ccccc2)C=C1)N[C@H]1CCS(=O)(=O)C1	334158366	JGNQLTKHIZDQQO-SFHVURJKSA-N	401.488	2.052	30	50	HEEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCC1(O)CCCCC1)C2	14535385	SNKHGXJVFXPRCW-QGZVFWFLSA-N	418.607	2.400	30	50	HEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(F)cc1	19884520	IIXZPROPBDIPLR-IBGZPJMESA-N	411.433	2.131	30	50	HEEA	
CCOC(=O)/C(Cl)=N\Nc1cc(-c2c(C)n(C)n(-c3ccccc3)c2=O)[nH]n1	221526931	RIHHAOIJJLYWCH-XQNSMLJCSA-N	402.842	2.402	30	50	HEEA	
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	252428549	LRJOMUJRLNCICJ-CYYHDTDOSA-N	402.487	2.128	30	50	HEEA	biogenic
Cc1nn(CC(F)(F)F)c(C)c1[C@@H]1COCCN1S(=O)(=O)CC1(C#N)CC1	463853306	DGGMDNSETVYPCG-ZDUSSCGKSA-N	406.430	2.069	30	50	HEEA	
C#CCCC1(CCNC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccc(F)c2)N=N1	1875387397	GGQVPEWJZLCHJM-QGZVFWFLSA-N	406.483	2.451	30	50	HEEA	
C#CCOc1ccc(/C=C2\C(=O)N=C(O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	8914802	ARFKSNCUNJTJQX-OQLLNIDSSA-N	420.377	2.307	30	50	HEEA	
C#Cc1cccc(C(=O)N2CCOc3ccc(CN4CCN(C(C)=O)CC4)cc3C2)c1	20916335	ODBWHOFSQCWKNE-UHFFFAOYSA-N	417.509	2.367	30	50	HEEA	
N#Cc1nccnc1N1C[C@H]2COC[C@@H]1CN(Cc1c[nH]nc1-c1ccccc1)C2	1772711413	YHAJIDYGYAXMLR-LPHOPBHVSA-N	401.474	2.076	30	50	HEEA	
O=C(C[n+]1cc(O)on1)N1CCC([C@H]2CCN(Cc3ccc(Cl)cc3)C2)CC1	23129107	NBMWNOUPZWEHJK-KRWDZBQOSA-O	405.906	2.082	30	50	HEEA	
CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1	12379332	LPMUIPFHMOGKEV-UHFFFAOYSA-N	420.421	2.361	30	50	HEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1ccc(F)cc1)C2	20256265	JYLCSDIYKZSIHK-IBGZPJMESA-N	411.525	2.243	30	50	HEEA	
CC(=O)OC[C@@H](O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C	257356120	FYYJWGJXCGWAHJ-AMLRTMSTSA-N	404.503	2.352	30	50	HEEA	
C=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C[C@@H](C)NC(=O)COCC=C	1875293937	IGWGFHUJVJFTPL-SJORKVTESA-N	411.543	2.402	30	50	HEEA	
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1nnc(O)c2ccccc12	952961834	MCDVDHNZCBOMMF-UHFFFAOYSA-N	406.398	2.448	30	50	HEEA	
C=CCN(CC=C)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(CCN(C)C)C1=O	11870161	YCXQNPIRAPIJOA-JOCHJYFZSA-N	417.937	2.489	30	50	HEEA	
Cc1ccc([C@H]2NC(=O)N(CC(=O)Nc3cccc(C#N)c3)C3=C2C(=O)OC3)cc1	169757982	KKRMITFJBFYFPA-HXUWFJFHSA-N	402.410	2.383	30	50	HEEA	
O=[N+]([O-])c1cccc(/C=C/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1	13476399	UWPAZWJXUVZQIY-UZKWDSOLSA-N	424.465	2.328	30	50	HEEA	
COCCN(CC(=O)NC1CCCCC1)C(=O)/C=C/C(=O)c1ccc(OC)cc1O	4861421	AGSSSXPKNBFAAT-ZHACJKMWSA-N	418.490	2.064	30	50	HEEA	
C=CCN(C(=O)CCCc1nc(-c2cccc(OC)c2)no1)[C@H]1CCS(=O)(=O)C1	55252992	NFDBWMBSNKBAOM-INIZCTEOSA-N	419.503	2.270	30	50	HEEA	
Cn1nnnc1-c1cccc(NS(=O)(=O)c2cccc(Br)c2C#N)c1	328589874	MBQAIUFWPLWFEP-UHFFFAOYSA-N	419.264	2.312	30	50	HEEA	
O=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O	34695684	FNFQUSOZISJNBT-CEUHLDMKSA-N	405.322	2.173	30	50	HEEA	
N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4nc(O)[nH]c4c3)CC2)c(Cl)c1	443931080	XDDAOYGVUZJPJF-UHFFFAOYSA-N	417.878	2.304	30	50	HEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H]2OCCc3ccccc32)c1	750344746	GZGZJYMLNMWGBU-MRXNPFEDSA-N	421.272	2.440	30	50	HEEA	
C#CCCC1(CCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)N=N1	2325894775	PBDREVSFDDOXLM-UHFFFAOYSA-N	408.455	2.141	30	50	HEEA	
C=CCOCCN1C(=O)[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C1=O	2999412	NFVZHCHTJBYZJN-XLLHFJCQSA-N	404.422	2.470	30	50	HEEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1cccs1	12384916	GRVOZKFLRYCWOP-MUMAZLPKSA-N	423.519	2.421	30	50	HEEA	
Cc1cc(C)n(CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c(=O)c1C#N	4414012	ZHXMLCAITJNAOQ-UHFFFAOYSA-N	400.866	2.466	30	50	HEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cccc(OC)c1)C2	14542155	KMOFCFJBMHFUIM-SFHVURJKSA-N	410.518	2.197	30	50	HEEA