smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1	626072	CSIJOBHECKZUDJ-HNNXBMFYSA-N	420.303	3.940	30	50	HHEA	
CC(=O)C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(Br)cc1	852328	MRHJMYCGUKWPEE-GOSISDBHSA-N	400.272	3.976	30	50	HHEA	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1	2789029	MWYDPVZCGSWVFH-UYRXBGFRSA-N	406.463	3.682	30	50	HHEA	
C=CCOc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccc(F)cc2)C1=O	2817143	BIXYEOHHBGGQHO-WJDWOHSUSA-N	417.234	3.614	30	50	HHEA	
CCN(CC)C(=O)c1sc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C#N)c1C	2872544	JAAIPGXMXGOBDB-UHFFFAOYSA-N	416.459	3.579	30	50	HHEA	
COc1cccc(/C=N/Nc2nc3nonc3nc2Nc2cccc(C)c2C)c1O	5337826	YEEODDIYIYFAKA-UFFVCSGVSA-N	405.418	3.533	30	50	HHEA	
C=CCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCC(=O)NC1CC1	17092554	YGGYFXLDBAQDNN-UHFFFAOYSA-N	420.966	3.808	30	50	HHEA	
CCOc1ccc([C@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1OC	137319147	BKQCVAYICJIEKI-MCEIDBOGSA-N	406.442	3.603	30	50	HHEA	
C=CCC1(CC=C)CCCN1C(=O)[C@@H]1CCC(=O)N(CCc2ccc(OC)cc2)C1	12205105	DMYJBYHNAUCCQL-OAQYLSRUSA-N	410.558	3.990	30	50	HHEA	
CCOC(=O)[C@@H](C#N)C(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1	16134218	GGYUGIHGAVGDFA-INIZCTEOSA-N	415.243	3.587	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2ccc(Oc3ccnc(C(=O)NC)c3)c(F)c2)N=N1	2325894574	AABKLBWOQOGJHY-UHFFFAOYSA-N	409.421	3.667	30	50	HHEA	
Cc1nc(C2=C(N)N(CCC3CCN(Cc4ccccc4)CC3)CC2=O)sc1C	13723747	OHYLXIJSVBIVPT-UHFFFAOYSA-N	410.587	3.574	30	50	HHEA	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1	19925531	YSEMOJSYBWGWJD-GOSISDBHSA-N	417.820	3.922	30	50	HHEA	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	1117829	QCOQSMIZCWYEQK-TZIWHRDSSA-N	424.472	3.649	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccn1	19770352	GKQUJKLEIAAPMA-UUOWRZLLSA-N	418.493	3.633	30	50	HHEA	
CN(Cc1cc(O)n2ncc(C#N)c2n1)[C@H](c1cccc(Cl)c1)c1ccccn1	1875330817	DBOQHIDEZJSANZ-HXUWFJFHSA-N	404.861	3.576	30	50	HHEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	677989	TYMDDZAGWQGUCX-INIZCTEOSA-N	417.215	3.846	30	50	HHEA	
CC(=O)N1CCN(c2cccc(N=C(O)CCc3cccc([N+](=O)[O-])c3)c2C)C1=O	328589944	VFSJUZHXLOTMAI-UHFFFAOYSA-N	410.430	3.913	30	50	HHEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)o1	828166505	SVACMJRMABTAID-UHFFFAOYSA-N	421.415	3.545	30	50	HHEA	
N#Cc1c(Sc2ccc3nnnn3n2)nc(CCc2ccccc2)c2c1CCCC2	1875256706	POTLUOVOIYJMTI-UHFFFAOYSA-N	413.510	3.601	30	50	HHEA	
C=C(C)CN(CC)[C@@H]1CCc2c(sc3ncn(CCc4ccccn4)c(=O)c23)C1	299780025	BBFDVZPBGTUKTA-GOSISDBHSA-N	408.571	3.851	30	50	HHEA	
C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cc(C(=O)OC)ccc3C)c2C)C1=O	13880791	HJKMSPHQNIELIT-XDHOZWIPSA-N	408.479	3.859	30	50	HHEA	
COc1ccc(Br)cc1/C=N\N1CCN(c2ccccc2OC)CC1	15685128	KHFWSJLQSRIXJN-STZFKDTASA-N	404.308	3.622	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sc(C)cc2c1=O	16213707	KUWUBDVBPLEOIS-UHFFFAOYSA-N	416.484	3.591	30	50	HHEA	
COc1cc(OC)c(OC)cc1/C=N/n1c(-c2ccccc2OC)n[nH]c1=S	6166197	NIZCGYVSPLTGGT-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
Cc1cc(OCC(=O)O/N=C(\N)c2ccccc2Cl)cc(C)c1Br	4690357	ZQYRZVWZDINQRU-UHFFFAOYSA-N	411.683	3.962	30	50	HHEA	
CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(OC)cc2)cc1OCC	2756430	PGVRLMHMMIDUKS-RCCKNPSSSA-N	406.504	3.585	30	50	HHEA	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)CCc1ccccc1	7720934	YORGMULRYCUEJW-UHFFFAOYSA-N	407.470	3.901	30	50	HHEA	
COc1ccc(C(=O)/C=C/c2ccc3cnccc3c2)cc1CSc1nnnn1C	1875265356	OUCXNRLSXNMAAI-QPJJXVBHSA-N	417.494	3.955	30	50	HHEA	
CCCCCCCC(=O)NN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S	1738090	QWHXFGMNYGLGFN-NXVVXOECSA-N	403.529	3.602	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccccc2)cc1	13081001	FYRFGZCADHFTLO-NRFANRHFSA-N	423.465	3.919	30	50	HHEA	
Cc1ccc2[nH]c(CN3CC(=O)C(c4nc(-c5ccccc5)cs4)=C3N)nc2c1	218511531	JZPFCYROACWTBX-UHFFFAOYSA-N	401.495	3.707	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCC[C@H]3[C@@H]2[C@H]2CC[C@H]3N2C(=O)OC(C)(C)C)N=N1	2325895032	PPHGDIULNPGARV-YWTNHNAXSA-N	400.523	3.731	30	50	HHEA	
CC(C)(C)c1ccc(-c2nnc(S)n2/N=C/c2ccccc2OCC(=O)O)cc1	6364077	FKHVLOCPYFHPDQ-WSDLNYQXSA-N	410.499	3.877	30	50	HHEA	
CCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O	97976949	XAVMBLRGYQPRLW-UHFFFAOYSA-N	409.534	3.799	30	50	HHEA	
CC1(C)OB(c2ccccc2-c2ccccc2B2OC(C)(C)C(C)(C)O2)OC1(C)C	195985681	ZIKMBZIYSBFMMV-UHFFFAOYSA-N	406.140	3.952	30	50	HHEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C[C@@H](C)[C@]4(O)C(C)=O)[C@H]3C[C@@H]3O[C@@]32C1	257359404	ZZEABJWXAVDRKW-OTLFQUKESA-N	404.547	3.658	30	50	HHEA	
C[C@H]1[C@@H](/N=C(/O)OC(C)(C)C)CCN1C(=O)c1ccccc1OC[C@H]1CCCO1	328593439	MSEUYMGUDCJEFG-JZXOWHBKSA-N	404.507	3.577	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1	19799508	DHOMXWXHVGAWJS-IBGZPJMESA-N	414.458	3.858	30	50	HHEA	
COc1ccc([C@@H]2C/C(=N/O)[C@H](C)[C@H](c3ccc(OC)c(OC)c3)N2)cc1OC	101390065	AWCKUYBPQYAMFK-SEKUFUNASA-N	400.475	3.963	30	50	HHEA	
Cc1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	244574903	CTGCQGJXOKAURK-QIGDETAPSA-N	417.421	3.550	30	50	HHEA	aggregator
O=C(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F	95676713	GNQWOKPKDHCUSB-UHFFFAOYSA-N	412.054	3.605	30	50	HHEA	in-vitro
N/C(=N\OC(=O)c1ccc2ccccc2c1)c1ccc(I)cc1	16425762	JJNGRBZPWQVNPY-UHFFFAOYSA-N	416.218	3.922	30	50	HHEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)CCc1nnc(Cc2cc(OC)ccc2OC)o1	206786214	JQZVTDHOIGWMKB-WMZOPIPTSA-N	411.502	3.732	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@@H](c2ccc(C)cc2)c2cccc(S(C)(=O)=O)c2)N=N1	2325894715	KDPFWTSAXIYTPB-QFIPXVFZSA-N	423.538	3.960	30	50	HHEA	
C/N=C1\S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)N1C	22147464	WNZNMKGQSBGLSV-FFXWWKDOSA-N	404.495	3.812	30	50	HHEA	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1C#N	643439	JIPOLPUMXYZSLY-UHFFFAOYSA-N	405.483	3.646	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C(C)C)s3)[C@@H]2c2cccnc2)o1	799379	GUZBBMJMFZROAN-OAHLLOKOSA-N	410.455	3.741	30	50	HHEA	
Cc1c(/N=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C	940853	BITNCWXIERBHDL-HZHRSRAPSA-N	401.426	3.934	30	50	HHEA	
COc1ccc(NC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1	1157478	XVGLYGHQVUWWIW-UHFFFAOYSA-N	420.490	3.993	30	50	HHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1	2069383	ZBBGTHLZTQZNQY-OAQYLSRUSA-N	413.514	3.879	30	50	HHEA	
C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1	4704173	DLEBNXDKJMMQTA-KRWDZBQOSA-N	401.825	3.831	30	50	HHEA	
C=CCC(O)(CC=C)CNCc1cccc(OC[C@H](O)CN(C)C2CCCCC2)c1	12430838	XIMQAVUPQGTNFF-HSZRJFAPSA-N	416.606	3.664	30	50	HHEA	
CCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2	113801535	JMNXWOFCUJJYEO-YKSBVNFPSA-N	418.578	3.822	30	50	HHEA	
N#Cc1ccc(N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)c([N+](=O)[O-])c1	170601950	CJHXRJZKTNOBLS-UHFFFAOYSA-N	407.348	3.853	30	50	HHEA	
CC(C)/N=C(/O)c1cnn2c1C[C@H](CNc1ccc([N+](=O)[O-])c3cnccc13)CC2	328602557	CBKUFASFPIOWPY-CQSZACIVSA-N	408.462	3.727	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC)cc1OC	4986671	SCSVAMRECPYAAV-RDJZCZTQSA-N	407.466	3.717	30	50	HHEA	
C=CCOc1c(Br)cc(Br)cc1/C=C1/SC(=N)NC1=O	16138435	ZWXYYQZIGZKTKL-BJMVGYQFSA-N	418.110	3.915	30	50	HHEA	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257357382	NTEWNLYJODFHQS-KRYMUDQXSA-N	402.531	3.628	30	50	HHEA	
COc1cc2[nH]c(C(=O)Nc3n[nH]c4cc(C#N)c(C)cc34)cc2c(OC)c1OC	2325862316	PQUKKCVRETXLCJ-UHFFFAOYSA-N	405.414	3.502	30	50	HHEA	
C=CCC(O)(CC=C)[C@H](C)NC(=O)c1cc(COc2cccc3cnccc23)on1	12207486	CJNSFZSNAJTPCY-INIZCTEOSA-N	407.470	3.803	30	50	HHEA	
COCCCn1cccc1/C=C1\SC(Nc2ccccc2F)=C(C(=O)O)C1=O	1772715446	FINMISKLJWVOAC-VBKFSLOCSA-N	402.447	3.729	30	50	HHEA	
C=CC(=O)N1CCCc2cc(C(=O)N[C@H](C#N)c3ccccc3Br)ccc21	1875302968	PNPFWVPRZLXNPS-GOSISDBHSA-N	424.298	3.909	30	50	HHEA	
Oc1ccc(Br)cc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1	19849082	HSUWYXXHZGISPD-CIAFOILYSA-N	408.727	3.960	30	50	HHEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	27532967	KEFNKNFXYKMYHO-NRFANRHFSA-N	418.453	3.905	30	50	HHEA	
O=C(O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc(F)cc2)cc1	1857800822	UMLYUGPZNVRGLK-QQTULTPQSA-N	402.385	3.743	30	50	HHEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(OC)c2OC)cc1OC	5704114	MTCPNPHNXYDZKI-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1	8996467	IPHWQMQODWDSCF-IBGZPJMESA-N	423.494	3.622	30	50	HHEA	
O=P1([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)OCCCO1	4499596	XJSHTXSICDKQBG-JTQLQIEISA-N	409.611	3.718	30	50	HHEA	
CC(C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1cccc([N+](=O)[O-])c1	5861012	QYFQIQNFJIAEDJ-HNNXBMFYSA-N	412.471	3.743	30	50	HHEA	
Cc1ccc(N/C(=N/C(=O)c2ccccc2)Nc2nc3c(c(=O)[nH]2)CCCC3)c(C)c1	18180414	LHKBBJTUOAUWAY-UHFFFAOYSA-N	415.497	3.986	30	50	HHEA	
C=CCN(c1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1)S(C)(=O)=O	2885111	OWKDLWZXYSFMJC-UHFFFAOYSA-N	424.975	3.814	30	50	HHEA	
C=CCOc1cccc(C(=O)N2CCC(C[C@@H]3CCCCO3)(C(=O)OCC)CC2)c1	12201035	TZWBOOCJFCJRFG-NRFANRHFSA-N	415.530	3.996	30	50	HHEA	
COc1ccc(CCN/C(=N\C(=O)Nc2ccccc2)Nc2nc(C)cc(C)n2)cc1	14161598	PSFVTMXLHRFAMO-UHFFFAOYSA-N	418.501	3.934	30	50	HHEA	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccccc1Br	2502856	VQBVKMKQYPMLSJ-INIZCTEOSA-N	421.316	3.829	30	50	HHEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)cc1OC	5129301	SWFZFCNBXPUFAL-OAHLLOKOSA-N	413.499	3.650	30	50	HHEA	
O=C(O)CCC(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1	17092577	JIQWKEYKLKAMFX-UHFFFAOYSA-N	421.265	3.710	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1	85902139	KCJNCXYLDXVKQF-NRFANRHFSA-N	419.456	3.999	30	50	HHEA	
CC(O)=Nc1ccc(NC(=O)CN2C[C@H]3CCC[C@@]3(c3nc(C(C)C)no3)C2)cc1	328606960	UHFXGNHEWXPCJW-OPAMFIHVSA-N	411.506	3.793	30	50	HHEA	
O=C1Oc2ccccc2C(=O)/C1=C/Nc1cccc(C(=O)N2CCc3ccccc3C2)c1	827972652	DUHOFYZXHSSCID-JCMHNJIXSA-N	424.456	3.983	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@H](C(=O)O)c2ccc(OCc3ccccc3)cc2)N=N1	2325900605	BOKFCRFVQGGUFL-NRFANRHFSA-N	405.454	3.863	30	50	HHEA	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	9185669	AAAGQEBLGOJLPU-MRXNPFEDSA-N	411.395	3.736	30	50	HHEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C	257359199	YYTXZDGNEUXQKG-CZSUYELMSA-N	410.576	3.758	30	50	HHEA	
COc1ccc(/C=N/n2c(-c3ccc(OC)c(OC)c3)n[nH]c2=S)cc1OC	1476000	MLVQXBIXZORCRJ-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O	2080575	OLNIUEGZDFXBGA-XDHOZWIPSA-N	423.446	3.642	30	50	HHEA	
COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(OC)c(OC)c(OC)c1	9320138	IVEGSYUNCDEEKN-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccco3)ccc2O1	17720211	CUUFOTMEBFJSFD-QKKBWIMNSA-N	416.433	3.777	30	50	HHEA	
CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1	2088589	RNNUJNUKONIUHJ-JOCHJYFZSA-N	412.530	3.689	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(C(=O)OC)cc1	2544615	JDRVHNBTCXQMQQ-UHFFFAOYSA-N	408.483	3.649	30	50	HHEA	
CCOC(=O)[C@]1(Cc2ccccc2)CCCN(Cc2ccc(C#CCCO)cc2)C1	11710707	ZJBJVFHBQXWQQW-SANMLTNESA-N	405.538	3.809	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	4915136	NBOUQYDCZNBVAU-AEFFLSMTSA-N	407.466	3.717	30	50	HHEA	
O=[N+]([O-])c1ccc(/C=N/Nc2ccc3nnc(-c4c(F)cccc4Cl)n3n2)cc1	12428418	VMHSVDGCSUXAAV-UFFVCSGVSA-N	411.784	3.938	30	50	HHEA	
C=CC[C@@H]1CC=C[C@@H](C)N1Cc1cnc(S(=O)(=O)C2CCCC2)n1CCCOC	12434281	NBAVZOKYSTYXQQ-RTBURBONSA-N	421.607	3.731	30	50	HHEA	
N#Cc1c(F)c(Br)cc(Br)c1I	36532899	VVEFTDBHXFRRHD-UHFFFAOYSA-N	404.802	3.827	30	50	HHEA	
C=C(C)CN1CCN(c2c([N+](=O)[O-])c(=O)n(-c3ccccc3)c3ccccc23)CC1	55501564	OKNMIXRGRSNFIX-UHFFFAOYSA-N	404.470	3.597	30	50	HHEA	
CCOc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2	848031	JQNQTGRLOVVQBR-AOMKIAJQSA-N	411.498	3.775	30	50	HHEA	biogenic
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccccc2)cc1Cl	4114961	MMLYCMQVBKVQJR-IBGZPJMESA-N	415.873	3.963	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C)cc2)cc1	9186730	ZJPHJPUIOINLPZ-SFHVURJKSA-N	421.478	3.946	30	50	HHEA	
C=C(Cl)Cn1c(=O)c(CNC[C@@H]2COc3ccccc3O2)cc2ccc(C)cc21	12331936	VIVPQTBYQYRWGF-LJQANCHMSA-N	410.901	3.992	30	50	HHEA	
CCCCCCCn1c(N/N=C(C)\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	102296265	CAJMPVHGANOFCW-XVNZRVQQSA-N	422.533	3.895	30	50	HHEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)c([N+](=O)[O-])c1	252428412	CTGCQGJXOKAURK-GQAVZNSZSA-N	417.421	3.550	30	50	HHEA	
Cn1c([C@@H]2CCCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)nc2ccccc21	1506428691	RRLULEJNJYALNQ-HXUWFJFHSA-N	401.510	3.716	30	50	HHEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2cn(C)c3ccccc23)C1	1857737412	LFFXGJMHKBYHGI-GOSISDBHSA-N	403.482	3.990	30	50	HHEA	
Cc1noc(NS(=O)(=O)c2ccc(/N=C(\O)c3ccc([N+](=O)[O-])cc3)cc2)c1C	1787734	PRZWASKKKMPMST-UHFFFAOYSA-N	416.415	3.637	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1)c1ccc(Cl)cc1	96471181	TUKKSHVYUAHYOH-GOSISDBHSA-N	411.845	3.798	30	50	HHEA	
C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1	18007299	QLZCUTLVDDTVHF-BRUSPLQXSA-N	418.881	3.793	30	50	HHEA	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)c1ccccc1	1074807	LUSWXAVTNWOLIL-UHFFFAOYSA-N	406.511	3.678	30	50	HHEA	
COc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2O)c1	2225277	KPCJRSAJBSLZQY-GIJQJNRQSA-N	405.277	3.967	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Br)c1	9339530	TUYZKAHKCXUXHE-HNNXBMFYSA-N	422.300	3.735	30	50	HHEA	
COc1cc([C@@H]2CC(O)=C3C(=O)CC(C)(C)C=C3C2(C#N)C#N)c([N+](=O)[O-])cc1OC	12384363	HXMUVBOUZBLNPJ-ZDUSSCGKSA-N	423.425	3.870	30	50	HHEA	
C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1	19808003	RFSBHDIBOIRKHL-UHFFFAOYSA-N	403.530	3.920	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCCC[C@H](C3CN(C(=O)OC(C)(C)C)C3)C2)N=N1	2325894788	PWTRLBCDFBTQRU-KRWDZBQOSA-N	402.539	3.838	30	50	HHEA	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1	1108671	AZBFGBVIPSSWCB-IBGZPJMESA-N	418.405	3.553	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccccc1O	1120414	CVSVKDXWUIRKQQ-UHFFFAOYSA-N	420.416	3.985	30	50	HHEA	
C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O	1137949	SWSLXGZPWRBWDI-XDHOZWIPSA-N	424.434	3.852	30	50	HHEA	
C=CCN(C(=S)Nc1ccc(OC)cc1)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1=O	2768219	FJRYPXTUUNPZGH-FQEVSTJZSA-N	423.538	3.775	30	50	HHEA	
COC(=O)c1ccc(COc2ccccc2/C=N/n2c(SC)nnc2C(F)F)o1	2792650	COLJSTJXEIBVFI-ZVBGSRNCSA-N	422.413	3.778	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc(OC)cc1	2849449	YGPWKRJBFOQYQX-UHFFFAOYSA-N	410.499	3.879	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccnc3ccccc23)nnc1-c1cccnc1	1067825	LDQGQCNUZXULAZ-UHFFFAOYSA-N	402.483	3.805	30	50	HHEA	
CC(C)(O)C#Cc1cccc(C(=O)N[C@@H]2CCCN(CCCc3ccccc3)C2)c1	11934404	HBWXHAVAUFTDIG-XMMPIXPASA-N	404.554	3.636	30	50	HHEA	
COc1cc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)ccc1OC(C)=O	19849121	COZHKDGUOZZDAB-YZSQISJMSA-N	417.509	3.925	30	50	HHEA	
Cc1ccc(-c2nn(C(C)(C)CNC(=O)OCc3ccccc3)c(N)c2C#N)cc1	114465265	XDSUXNZZRJDERV-UHFFFAOYSA-N	403.486	3.974	30	50	HHEA	in-vitro
N#Cc1cnn(-c2ccc(C(=O)N3CCSC[C@@H]3c3ccc(Cl)cc3)cc2)c1N	170629159	MYKGEFDJDYICGZ-LJQANCHMSA-N	423.929	3.910	30	50	HHEA	
Cc1oc(NC(=O)[C@@H](C)N2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)c(C#N)c1C	225537456	LOQASHDHXMJCEC-YPMHNXCESA-N	409.412	3.717	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2ccc(C)c(Oc3ccnc(C(=O)NC)c3)c2)N=N1	2325894697	IRUTXYVBSYQFSH-UHFFFAOYSA-N	405.458	3.836	30	50	HHEA	
C=CCNc1cc(N2CCN(C(=O)c3ccccc3Cl)CC2)ccc1[N+](=O)[O-]	4740916	XOCLDLPMZGOKMH-UHFFFAOYSA-N	400.866	3.809	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)cc1	12480988	VWLLERGNWRVLRL-MRXNPFEDSA-N	402.244	3.666	30	50	HHEA	
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)c1	17092982	SKEOOAINIBETOE-RDTXWAMCSA-N	422.437	3.616	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(F)cc1	17112963	UKVOJCCRSSPRHI-HXUWFJFHSA-N	413.445	3.758	30	50	HHEA	
C=C(C)CN(CC)C(=O)c1coc(CN2CCN(C/C=C/c3ccccc3)CC2)n1	20326473	YWDZLEIAMQMMKV-DHZHZOJOSA-N	408.546	3.544	30	50	HHEA	
C#CCCC1(CCNC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)N=N1	2325899981	GYIVXWDNTQVSHF-UHFFFAOYSA-N	408.433	3.539	30	50	HHEA	
CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc([N+](=O)[O-])cc2)o1	2791016	VACSHWIMCABQMA-UFWORHAWSA-N	409.374	3.900	30	50	HHEA	
COc1cc([C@H]2CC(O)=C3C(=O)CC(C)(C)C=C3C2(C#N)C#N)c([N+](=O)[O-])cc1OC	12384362	HXMUVBOUZBLNPJ-CYBMUJFWSA-N	423.425	3.870	30	50	HHEA	
CC1(C)CCCN(C(=O)c2cccc(NC(=O)[C@@H]3Cc4ccccc4O3)c2)[C@@H]1C#N	225494988	LENMCEWCHVFNGJ-LEWJYISDSA-N	403.482	3.783	30	50	HHEA	
N#Cc1ccc(OCc2cccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c2)cc1	652552	MZHVMNOOSCACKA-FQEVSTJZSA-N	421.350	3.558	30	50	HHEA	
CC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2[C@@H]1c1ccc(Br)cc1	5020242	OEXKLBJDXMKPJD-GFCCVEGCSA-N	406.305	3.612	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccs2)cc1	5408544	FGSUAAQEBOFXEG-QFBILLFUSA-N	413.495	3.904	30	50	HHEA	
CCOc1ccccc1/C=N/n1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S	5960273	UUWHHRAAWBPHGO-CIAFOILYSA-N	414.487	3.914	30	50	HHEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CC[C@]1(Cc2ccc(F)c(OC)c2)CCC(=O)N1	11872631	CAWZKVVLYOTNSB-YJLYGGOZSA-N	414.521	3.928	30	50	HHEA	
COc1ccccc1C(=O)O/N=C(/C)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1	16192610	GAMNYFGZINSAQE-OVFJRLGUSA-N	420.465	3.956	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N2CCOCC2)cc1	19866104	UBOYBACGFHNSCL-JOCHJYFZSA-N	424.541	3.690	30	50	HHEA	
Cc1nnc(/N=C(\O)CN2CCN(Cc3c(Cl)cccc3Cl)CC2)s1	20427224	ZTUNFUCFLWSGBM-UHFFFAOYSA-N	400.335	3.559	30	50	HHEA	
Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C#N)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1	230032099	FGUGHJWIDXEWAP-YTFSRNRJSA-N	409.445	3.918	30	50	HHEA	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(OC(C)C)c1	245227763	OUVHIBISADZTJG-FQIANVFRSA-N	408.498	3.648	30	50	HHEA	
C[C@H](c1cccc(C#N)c1)N1CCN(C(=O)Nc2cccc(Cn3ccnc3)c2)CC1	2325734708	PHHXATHWJGOIPR-LJQANCHMSA-N	414.513	3.714	30	50	HHEA	
N#C[C@]1(C(N)=O)[C@H](c2ccco2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21	245240459	UCTSFUMCGKDVKP-IYXIZZNPSA-N	409.445	3.526	30	50	HHEA	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(C)(C)C)cc1)C1=C(N2)c2ccccc2C1=O	2284725	GMWREMLDZWWRDI-QGZVFWFLSA-N	413.477	3.536	30	50	HHEA	
N/C(Cc1cccs1)=N\OC(=O)COc1ccc(Br)cc1Cl	4755458	CXOYNJBPBLETAR-UHFFFAOYSA-N	403.685	3.601	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	6813753	ASXZZUCPFNQZGN-INIZCTEOSA-N	407.407	3.834	30	50	HHEA	
Cc1cccc(/N=C2\N=C(O)/C(=C3/C(=O)N(CC(=O)O)c4ccccc43)S2)c1C	6924441	FFMTYTUUUSCJHA-ZCXUNETKSA-N	407.451	3.837	30	50	HHEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3ccc4ncccc4c3)CC2)C1=O	11791064	JPGPTVKFOFKKBX-DEOSSOPVSA-N	406.530	3.724	30	50	HHEA	
COc1ccccc1OCCOc1c(Cl)cc(Cl)cc1/C=N/n1cnnc1	2977372	AZNHAGKUPVHKAU-AUEPDCJTSA-N	407.257	3.934	30	50	HHEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)c1	13124817	AWFGJJDNTSNRDJ-OAQYLSRUSA-N	416.481	3.564	30	50	HHEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)o1	13131067	LCROQSJMLFHUPT-CRAIPNDOSA-N	401.846	3.999	30	50	HHEA	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(F)cc2)c2cc(Br)ccc21	1115596	XPZLZIXQNKPXLT-LJQANCHMSA-N	404.235	3.581	30	50	HHEA	
C=CCOc1cccc(C(=O)NC[C@H]2Cc3cc(F)cc(-c4cnccn4)c3O2)c1	12054786	QQYURKLOOKBUNQ-LJQANCHMSA-N	405.429	3.581	30	50	HHEA	
O=C1C(Br)=CC(Br)(Br)C=C1Br	1720654	NJQJGRGGIUNVAB-UHFFFAOYSA-N	409.697	3.613	30	50	HHEA	in-vitro
C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccccc1OC	4736364	ZJCFLIVUDFXCDD-LBPRGKRZSA-N	401.517	3.716	30	50	HHEA	
C=CCOc1ccccc1CN1CCC[C@H](CNS(=O)(=O)Cc2ccccc2)C1	12431449	RZHVARBOUWJWDW-OAQYLSRUSA-N	414.571	3.583	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1	19762029	INISUTIWWIZODB-WMZHIEFXSA-N	418.493	3.633	30	50	HHEA	
CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	4950912	HMLXYKLQWODAFA-HXUWFJFHSA-N	404.426	3.596	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1OC	9271657	LIFOSJNDXZHHAX-SFHVURJKSA-N	422.462	3.943	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1	13552834	UFPBCKXLJNXGBZ-IBGZPJMESA-N	406.463	3.930	30	50	HHEA	
C#CCOc1ccc(F)cc1NC(=O)N1CCC[C@@H](N(C)C(=O)OC(C)(C)C)C1	170644032	QDWCKKZTQHBKAS-MRXNPFEDSA-N	405.470	3.701	30	50	HHEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c1	4541057	DUYKIVKLZFIBKC-FQEVSTJZSA-N	405.454	3.762	30	50	HHEA	
O=[N+]([O-])c1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(Br)cc23)cc1	16511649	OXQVHHVMVKEYOM-QGMBQPNBSA-N	412.207	3.623	30	50	HHEA	
Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1Cl	650009	DVMHBTHADIGWQJ-QMMMGPOBSA-N	407.952	3.567	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1	1464645	UHWAHXKXSALGJE-SFHVURJKSA-N	421.478	3.946	30	50	HHEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253499793	NMRMMCZURGCYED-HSWURXAXSA-N	403.519	3.727	30	50	HHEA	biogenic
CC(C)(C)OC(=O)N1CCN(c2cc(Cl)ccc2B2OC(C)(C)C(C)(C)O2)CC1	242400264	ASLABDBMUXJIML-UHFFFAOYSA-N	422.762	3.696	30	50	HHEA	
O=[N+]([O-])c1cccc(/C=N/NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1	1229599	KICWOPKALKLLAT-REZTVBANSA-N	408.650	3.867	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)cc2)cc1	8740979	JZFYGYMRMMQLSJ-SFHVURJKSA-N	421.840	3.922	30	50	HHEA	
C=CCNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1OC	2957569	ANFOXGNEKOWGDD-GHRIWEEISA-N	415.287	3.531	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1	4916242	FJNXYAOKDQVHDD-KXBFYZLASA-N	407.466	3.717	30	50	HHEA	
C=CCC(O)(CC=C)[C@H](C)NC(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1	12570398	VHHTVSRGABYSOM-KRWDZBQOSA-N	422.529	3.657	30	50	HHEA	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@H]3c3ccccc3)ccc2O1	238950589	YTMUEDRHVNYOJV-YOMUGFJLSA-N	419.477	3.767	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@@H](c2ccccc2)c2cccc(S(C)(=O)=O)c2)N=N1	2325894779	PESXEPBTOMVCIY-NRFANRHFSA-N	409.511	3.651	30	50	HHEA	
Cc1ccc(S(=O)(=O)NN=C2C[C@H]3C[C@H](O[C@@H]4CCCCO4)[C@H]2CC3(C)C)cc1	257358814	WPVMQDGRXBVRGJ-BVPXEZJJSA-N	420.575	3.997	30	50	HHEA	
C[C@@H](/N=C(/O)[C@H]1C[C@@]12CC(C)(C)Oc1ccccc12)c1cccc(S(N)(=O)=O)c1	328605004	LWIPQGHNJGWLCD-KEQGGVEFSA-N	414.527	3.871	30	50	HHEA	
Cc1cccc(/N=C2\S[C@H](CC(=O)Nc3cnccn3)C(=O)N2C2CCC2)c1C	1875252206	XIPAIDRFSPJXTC-PJXFJRINSA-N	409.515	3.606	30	50	HHEA	
COc1ccc(C(=O)Nc2cc(C#N)c3sc4ccccc4n3c2=O)cc1OC	9029276	DYFIZJZZBAGZMH-UHFFFAOYSA-N	405.435	3.655	30	50	HHEA	
Cc1ccc(/N=C2\S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1Cl	100820108	VZISYFZBEWZVPQ-YQMDHOPXSA-N	415.946	3.959	30	50	HHEA	
CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@@H]1c1ccc(Br)cc1	9019391	YLJGGZACQOWDEL-MRXNPFEDSA-N	416.227	3.636	30	50	HHEA	
O=C1NC(c2ccccc2)=C(C(=O)c2ccccc2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)N1	20271879	SUSIAANARKPWKU-NRFANRHFSA-N	415.405	3.949	30	50	HHEA	
C/C=C/C=C/C(=O)Nc1ccc(C(=O)[C@@H](C#N)c2nc(C(=O)OCC)cs2)cc1	253424309	DGKBMWUEIWSJKA-HRWSBURQSA-N	409.467	3.881	30	50	HHEA	
C#CCCC1(CCNC(=O)[C@@H](c2ccccc2)n2sc3ccccc3c2=O)N=N1	2325891910	CPSDVKFZOUJZTD-LJQANCHMSA-N	404.495	3.734	30	50	HHEA	
C=CCn1c(SCC(=O)N(C)C)nc2scc(-c3ccc(F)cc3)c2c1=O	947698	GESSJIRKOVJTRK-UHFFFAOYSA-N	403.504	3.630	30	50	HHEA	
C=CCSC1=N/C(=C\c2cc(OCC)c(OC(C)=O)c([N+](=O)[O-])c2)C(=O)S1	2834044	VGKDCUBFONAPQD-GHXNOFRVSA-N	408.457	3.808	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)c(OC)c1	9109035	QTAFGVGGQLWZNC-HXUWFJFHSA-N	405.450	3.835	30	50	HHEA	
O=C(NC[C@@H]1Cc2ccccc2CN1C(=O)C#CC1CC1)c1cccc2ccccc12	1776003215	FOLAYABYAUQGSY-QHCPKHFHSA-N	408.501	3.937	30	50	HHEA	
CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1C	2542575	STKMXJTUIORVBE-SRZZPIQSSA-N	420.332	3.795	30	50	HHEA	
COc1ccc(-c2nc(C#N)c(S(=O)(=O)c3ccc(Br)cc3)o2)cc1	1775977361	UGDXPVAAMPRBHD-UHFFFAOYSA-N	419.256	3.817	30	50	HHEA	
C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccccn2)n1C	14976082	LXNIVQCENICMOS-KRWDZBQOSA-N	413.934	3.769	30	50	HHEA	
CCCCCCOc1ccc(N2C(=O)C[C@H](S/C(=N\CC)NCC)C2=O)cc1	100050731	SINCGSIIDIPGQV-SFHVURJKSA-N	405.564	3.996	30	50	HHEA	
N#Cc1ccc2cc(C(=O)O[C@@H](C(N)=O)c3cccc(Br)c3)ccc2c1	2325711830	RVMXSDAGEQKELZ-GOSISDBHSA-N	409.239	3.857	30	50	HHEA	
C#CCCC1(CCC(=O)N2C[C@H]3c4ccccc4OC[C@@]3(C(=O)OC(C)(C)C)C2)N=N1	2325894648	FSDYCEZDKXJMSA-MBSDFSHPSA-N	423.513	3.689	30	50	HHEA	
COC(=O)c1ccc(CN2CCC[C@@H](COc3ccc(C#N)cc3OC)C2)s1	2356155796	NDBULZJIOBFUBR-MRXNPFEDSA-N	400.500	3.706	30	50	HHEA	
COc1ccccc1/C=N/n1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S	6007448	JMJIMQKPKIJYPB-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(Cc2ccc(C#CCCO)cc2)C1	11710712	ZJBJVFHBQXWQQW-AREMUKBSSA-N	405.538	3.809	30	50	HHEA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)O/N=C(\N)Cc1ccc([N+](=O)[O-])cc1	4803912	JEHOHFBZUHHASV-JTQLQIEISA-N	412.229	3.727	30	50	HHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1	17056805	ROHQRMCIXRIBNX-FQEVSTJZSA-N	412.486	3.597	30	50	HHEA	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O	5445630	IZMFDIPOWBCTNV-NRFANRHFSA-N	416.433	3.574	30	50	HHEA	
COc1cc2c(cc1OC)[C@H](c1cccnc1)N(Cc1cc(C#CCO)cs1)CC2	828644646	QNLXLANNUJVPBR-DEOSSOPVSA-N	420.534	3.652	30	50	HHEA	
N#Cc1cnn(-c2ccc(C(=O)N3CCSC[C@H]3c3ccc(Cl)cc3)cc2)c1N	170629157	MYKGEFDJDYICGZ-IBGZPJMESA-N	423.929	3.910	30	50	HHEA	
OC(=Nc1cccc(OCCn2cncn2)c1)[C@H]1C[C@@]12CCOc1ccc(F)cc12	328604657	KSIYFSQKVPYSIS-DENIHFKCSA-N	408.433	3.825	30	50	HHEA	
O=c1c2c(nc3n1CCCCC3)sc1c(OC[C@H]3CO3)c(Br)ccc12	850546	VRYPJKRNNSSVMI-SNVBAGLBSA-N	421.316	3.878	30	50	HHEA	
CCN(CC)C(=O)c1sc(NC(=O)c2c(OC)cccc2OC)c(C#N)c1C	997355	HVUFJKLYACFHPH-UHFFFAOYSA-N	401.488	3.680	30	50	HHEA	
C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCC)C1=O	2388441	XKBUHGHZBGSNTP-QINSGFPZSA-N	414.556	3.602	30	50	HHEA	
CO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(CC#Cc1ccccc1)CC2	14883482	VSLLCGLBOZKNNG-RPBOFIJWSA-N	416.565	3.914	30	50	HHEA	
Cc1c(C#N)c(NC(=O)CN[C@@]23CCCC[C@@H]2OCC3)n(-c2ccc(F)cc2)c1C	2325879664	CPHFIOYDEUBABC-NZQKXSOJSA-N	410.493	3.735	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@@H]2[C@H]3CCCN(C(=O)OC(C)(C)C)[C@@H]3C2(C)C)N=N1	2325894843	SOCWOTAEJQATIT-NXHRZFHOSA-N	402.539	3.882	30	50	HHEA	
Cc1[nH]c2ccccc2c1CC(=O)NCC1CCN(Cc2ccc(C#N)cc2)CC1	1506411244	OVAVDLPHCILPGP-UHFFFAOYSA-N	400.526	3.919	30	50	HHEA	
Cc1cc(N2CCN(C3=NCC(C)(C)S3)CC2)n2c(nc3ccccc32)c1C#N	845519	VPVZDQJMBYJICQ-UHFFFAOYSA-N	404.543	3.671	30	50	HHEA	
CCC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C/CCCC(=O)O)C(F)(F)[C@@H]21	71746277	PVHIRYQSPDZLLG-HWMGRDFZSA-N	412.473	3.513	30	50	HHEA	in-vitro
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC)c1	4914134	BTYUXGDRFAQNFD-KSSFIOAISA-N	407.466	3.717	30	50	HHEA	
C=CCC(=O)N1CCC([C@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1	14986234	WLMOCDYWXZBRKI-QHCPKHFHSA-N	412.553	3.725	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1	19792931	YNQWCHGCJMHYMU-NRFANRHFSA-N	408.498	3.615	30	50	HHEA	
Cc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1Cl	2408767	DLVVLNCJIOUNLY-QGZVFWFLSA-N	420.900	3.869	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2sc(C)cc2c1=O	16225631	KFZHVTJZQXLXBA-UHFFFAOYSA-N	416.484	3.591	30	50	HHEA	
N#Cc1cc(N=C(O)C(=O)N2CCc3cc(F)ccc32)ccc1OCC(F)(F)F	328596540	AZVVMBWTCQEFMH-UHFFFAOYSA-N	407.323	3.816	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@@H]2[C@@H]3CCCN(C(=O)OC(C)(C)C)[C@H]3C2(C)C)N=N1	2325894840	SOCWOTAEJQATIT-CGTJXYLNSA-N	402.539	3.882	30	50	HHEA	
Cc1ccc(N=C(O)CN2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)c(C)c1	328602897	DBFLHUKKDYCTAZ-LJQANCHMSA-N	411.550	3.630	30	50	HHEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1	2064250	BLCVVPJISJZSBI-HSZRJFAPSA-N	419.477	3.982	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccccn1	2522470	BPFIQNDRDZSEQM-UHFFFAOYSA-N	415.906	3.919	30	50	HHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1	8738330	GHFBWVJCQOLKSW-HXUWFJFHSA-N	404.422	3.852	30	50	HHEA	
O=[N+]([O-])c1cccc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(Br)cc23)c1	8767303	KZFZLVLYGVABCW-QGMBQPNBSA-N	412.207	3.623	30	50	HHEA	
C=CCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)[C@@H]1CCS(=O)(=O)C1	15063360	OFMRPQNMPDZGTE-MRXNPFEDSA-N	414.449	3.844	30	50	HHEA	
COc1cc(Br)cc(/C=C2/C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1O	1772493182	BMEAMRGXQDFNIZ-ACAGNQJTSA-N	404.172	3.534	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	5593790	AZABHEKDQSHBMW-IBGZPJMESA-N	401.378	3.773	30	50	HHEA	
COc1ccc(Br)cc1/C=N/N1CCN(Cc2ccc(C)cc2)CC1	15906836	RKZJFUXKNHEQMN-HYARGMPZSA-N	402.336	3.918	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccn1	20193040	RLBADHPWVVNKAQ-OAQYLSRUSA-N	419.481	3.748	30	50	HHEA	
Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]2ON1c1ccccc1	137590469	JIYBIUMRFZYGLJ-YTFSRNRJSA-N	409.445	3.918	30	50	HHEA	
Cc1nc(NC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)cc1Br	169969328	LROLIRRLJWPKIL-UHFFFAOYSA-N	413.121	3.799	30	50	HHEA	
N#Cc1nc(COc2ccc(Cl)cc2)oc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	1857799990	TZFBVZOFVUQRQE-CABCVRRESA-N	422.872	3.564	30	50	HHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OC)c1	3669402	MPKJSJSYGKVQBP-HXUWFJFHSA-N	417.527	3.665	30	50	HHEA	
CCOc1cc(/C=N/n2c(S)nnc2-c2ccc(Br)cc2)ccc1O	2380000	VBHPYEWLPPVQOT-VXLYETTFSA-N	419.304	3.983	30	50	HHEA	
Cc1c([C@@H](C)NC(=O)N2CC(Oc3ccc(C#N)cc3)C2)cnn1-c1ccc(F)cc1	461987908	XIEPTVKBYCIEGX-OAHLLOKOSA-N	419.460	3.725	30	50	HHEA	
N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1	521836526	HZDKYXAZAPXCKQ-CQSZACIVSA-N	405.300	3.841	30	50	HHEA	
O=C1N/C(=N/N=C/c2cccc3ccccc23)S[C@H]1Cc1cccc([N+](=O)[O-])c1	5650279	RDCPVGKFSSVVFZ-MEGCXXLRSA-N	404.451	3.912	30	50	HHEA	
O=C(O)COc1ccccc1/C=C1\CCC/C(=C\c2ccccc2OCC(=O)O)C1=O	13914291	PVHCJTAMKXIKHT-KLCVKJMQSA-N	422.433	3.833	30	50	HHEA	
COc1ccc(/C(N)=N/OC(=O)c2ccccc2CCc2ccccc2)cc1OC	4833778	FSIQSUFGWCRYEW-UHFFFAOYSA-N	404.466	3.966	30	50	HHEA	
COc1ccc(-c2cc[n+](CC(=O)c3ccc(Br)cc3)cn2)cc1OC	5670970	WEQIAISQPRWZGT-UHFFFAOYSA-N	414.279	3.699	30	50	HHEA	
C=CCC(O)(CC=C)[C@@H](C)NC(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1	12570392	VHHTVSRGABYSOM-QGZVFWFLSA-N	422.529	3.657	30	50	HHEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)N=N1	2325893562	FFNAQBPHWQMMFI-INIZCTEOSA-N	407.301	3.680	30	50	HHEA	
CCOC(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F	5061220	SORCGMGOLHXAQI-GFCCVEGCSA-N	402.266	3.774	30	50	HHEA	
COc1ccc(NC(=O)CCc2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)cc1	9486612	HZSNSXMFEISFQK-UHFFFAOYSA-N	400.438	3.541	30	50	HHEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c1	19864138	PVTPFFHKLYSDDO-OAQYLSRUSA-N	410.489	3.973	30	50	HHEA	
C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccc(N2CCCC2)c(C#N)c1	170601127	MULWUJBQEZUSTN-VQIMIIECSA-N	412.534	3.534	30	50	HHEA	
CC(C)(C)OC(=O)NCC1(C(=O)Nc2cccc(OCCCC#N)c2)CCOCC1	225578780	YRPGAANZTAVABS-UHFFFAOYSA-N	417.506	3.629	30	50	HHEA	
Cc1ccc(C/N=C(/O)CN2C[C@H]3CCC[C@@]3(c3nc(-c4cccnc4)no3)C2)cc1	328606440	RNYNZKDFQYEPLG-HYBUGGRVSA-N	417.513	3.950	30	50	HHEA	
CCc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C	4916046	IGWUDWXTFFAUMN-SLNYWTKHSA-N	412.471	3.747	30	50	HHEA	
O=S(=O)(N/N=C(\c1ccccc1)c1cccnc1)c1ccc(Br)cc1	15746462	ZHQTVEXZHNISDE-DYTRJAOYSA-N	416.300	3.575	30	50	HHEA	
Cc1cc(C#N)ccc1NC1CCC(OC(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)CC1	225390885	SVGCLGHEPJZEFV-HTWSVDAQSA-N	423.435	3.686	30	50	HHEA	
COc1ccccc1C1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(C(=O)O)cc1	1857800559	FCQXKXZPZIQQTF-DAFNUICNSA-N	414.421	3.612	30	50	HHEA	
C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccccc2C)cc1	17087720	ZYWDGNYUVMMVFG-ULJHMMPZSA-N	407.495	3.950	30	50	HHEA	
C[C@H](C(=O)Nc1nccs1)n1ccc(-c2cccc(-c3nccnc3C#N)c2)n1	19335593	MLJMQDWPEUMEOV-CYBMUJFWSA-N	401.455	3.535	30	50	HHEA	
N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccc(O)cc1	19337726	YRFBDPFKURPMJF-UHFFFAOYSA-N	416.462	3.615	30	50	HHEA	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)C(C)C	6357686	CPAUPBHCRRHINU-UWPAOYMWSA-N	401.319	3.942	30	50	HHEA	
N#C[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12	138043467	AKTWYVVKDWVAPK-FCGDIQPGSA-N	409.367	3.744	30	50	HHEA	
Cn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1sc2c(c1C#N)CCC2	2776666	ZEPXMLZZNACGHK-UHFFFAOYSA-N	419.226	3.876	30	50	HHEA	
COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc(Br)c1O	13914730	MPVKAASEEMBGER-INIZCTEOSA-N	417.259	3.674	30	50	HHEA	
CCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	256427563	GPNHMOZDMYNCPO-CSWUKUHYSA-N	402.531	3.772	30	50	HHEA	
CC(C)=CCN1CCC[C@]2(CCc3c(N4CC(C#N)C4)nc(-c4cccnc4)nc32)C1	1875247141	XTBKHKLZEJUTHX-VWLOTQADSA-N	414.557	3.744	30	50	HHEA	
CC1(C)OB(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C	169747221	INNVTCAYPFZCAL-UHFFFAOYSA-N	406.140	3.952	30	50	HHEA	in-vitro
COc1cc(/C=N/n2cnnc2)cc(Br)c1OCc1ccc(F)cc1	1185011	RWHLBNGFXOBNFS-GZIVZEMBSA-N	405.227	3.650	30	50	HHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	2925715	LYSOIDAIHOGYHN-HXUWFJFHSA-N	415.511	3.680	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Cl)c1	5118805	FIOMNVBKYHPTDU-LJQANCHMSA-N	415.873	3.963	30	50	HHEA	
CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	9312947	XLDFLALXNFDBGZ-OAHLLOKOSA-N	417.215	3.565	30	50	HHEA	
Cc1c(C#N)c(NC(=O)CN(C)[C@H](C)c2ccc(F)cc2)n(C[C@H]2CCCO2)c1C	239672639	BUJQFBGKUBHXHP-YLJYHZDGSA-N	412.509	3.926	30	50	HHEA	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)s2)c2cc(Br)ccc21	1079709	KAYXSDUAXZKGKY-GOSISDBHSA-N	406.301	3.812	30	50	HHEA	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o1)[C@H]1C=C[C@H]2C1	100724861	WCQRXQAHHOUKPY-XSDSZVPUSA-N	411.801	3.649	30	50	HHEA	
O=C(COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)c1ccc2c(c1)OCCO2	217981907	RJTKPIPDYAYFSQ-UUYOSTAYSA-N	404.374	3.929	30	50	HHEA	biogenic
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)CSC2=S)cc1	2424033	ONMVXTDDUBDSIB-SRZZPIQSSA-N	408.508	3.742	30	50	HHEA	
Cc1ccc(N/C(=N/S(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)cc1	18115588	GFEPUDBCBRBFDZ-UHFFFAOYSA-N	409.515	3.979	30	50	HHEA	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3C[C@@H](O[C@H]4CCCCO4)[C@H]2CC3(C)C)cc1	1501069995	WPVMQDGRXBVRGJ-FJPBNMTJSA-N	420.575	3.997	30	50	HHEA	
COc1ccc(C(=O)Oc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1	657901	RVWDEXGPOMHPPD-HZHRSRAPSA-N	424.478	3.535	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc2c(cc1Cl)OCO2	797840	XSXOXRUQLHIOMC-GOSISDBHSA-N	409.825	3.810	30	50	HHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1	17731046	FHSXHCJNMSZXBU-FQEVSTJZSA-N	409.438	3.616	30	50	HHEA	
CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2	4178785	DKQUQNCVQISLJA-IBGZPJMESA-N	402.457	3.735	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	5013471	XGEUUWGTTNKQQR-KRWDZBQOSA-N	416.271	3.674	30	50	HHEA	
COc1cc2c(cc1OC)/C(=N\N=C1\NC(C)(C)Cc3ccccc31)NC(C)(C)C2	5101865	SJOANUXRSJOCJF-UHFFFAOYSA-N	406.530	3.661	30	50	HHEA	
COc1ccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1	6006220	KRFBGKXMJOYVBM-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
C=CCN(c1ccc(C(=O)NCCSCc2cccc(C)c2)cc1)S(C)(=O)=O	4810901	IPYYMRMUVYCSDQ-UHFFFAOYSA-N	418.584	3.610	30	50	HHEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	257359201	YYTXZDGNEUXQKG-XVYBWSQTSA-N	410.576	3.758	30	50	HHEA	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	9185670	AAAGQEBLGOJLPU-INIZCTEOSA-N	411.395	3.736	30	50	HHEA	
C#CCN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O	13880805	WLFMXBMXNXJPIZ-LDADJPATSA-N	410.426	3.513	30	50	HHEA	
Cc1ccc(N/C(=N/OCc2cccc(Br)c2)c2nonc2N)cc1	12447750	SGLGMPWWFVTHKC-UHFFFAOYSA-N	402.252	3.713	30	50	HHEA	
Cc1nc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)ccc1C#N	2325820177	CXGIFRTWLFODHP-UHFFFAOYSA-N	417.296	3.789	30	50	HHEA	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	20028822	HYPUTOJLNCCZPD-HXUWFJFHSA-N	414.933	3.803	30	50	HHEA	
C=CCOc1ccccc1/C=c1\sc2nc(-c3oc4ccccc4c3C)nn2c1=O	2830381	UGWIRIWVPPQONZ-UYRXBGFRSA-N	415.474	3.985	30	50	HHEA	
N#Cc1ccc2c(c1)CC[C@@H]2NC(=O)[C@@H](N)Cc1cc2cc(Br)ccc2o1	2325861606	VDFNWTUOYKYJBC-OALUTQOASA-N	424.298	3.740	30	50	HHEA	
COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)cc1OC	4435846	AKJYLAOIZQAJAQ-AOMKIAJQSA-N	402.454	3.711	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	5595971	NGWOVEFMSOWGLN-MRXNPFEDSA-N	407.407	3.834	30	50	HHEA	
N/C(=N\OC(=O)COc1ccc(Br)cc1Cl)c1ccccc1Cl	7001154	GFPIOQNEPQWGIT-UHFFFAOYSA-N	418.074	3.998	30	50	HHEA	
C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@@H](c3nc(C#N)c(C#N)nc31)C2(C)C	13555567	GPUKJBWKCSSIMY-JQEJTAMCSA-N	415.472	3.882	30	50	HHEA	
COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2ccc3ccccc3c2)C1	328603510	GGROTUJMNWMBLO-LJQANCHMSA-N	406.486	3.534	30	50	HHEA	
COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	5595694	VSABBQOKGMBAPR-QUCCMNQESA-N	411.429	3.592	30	50	HHEA	
COc1ccc(Br)cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N	637595	LDXSXNQPNDTONM-UHFFFAOYSA-N	422.242	3.778	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1ccccc1OC)C2	14747386	UYVRFWNDVVIMAZ-HXUWFJFHSA-N	422.573	3.741	30	50	HHEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1	1209190	AEFRLGXPZUFZQX-HYARGMPZSA-N	414.870	3.872	30	50	HHEA	
OC(CCN1C[C@H]2CCC[C@@]2(c2nc(-c3cnccn3)no2)C1)=Nc1ccccc1	328603985	HZPDLUCYUMEZKG-OPAMFIHVSA-N	404.474	3.558	30	50	HHEA	
Cn1c(CN2CCCCC2)nc2cc(N/C=C3/C(=O)Oc4ccccc4C3=O)ccc21	828327148	CDHIOVLARGACHI-NBVRZTHBSA-N	416.481	3.657	30	50	HHEA	
C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1[C@H](O)c1ccccc1	1124040	JTFXQIYULLMLBX-GOSISDBHSA-N	405.483	3.888	30	50	HHEA	
CCNC(=S)N/N=C/c1c(OC(=O)c2ccc(OC)cc2)ccc2ccccc12	2531358	AJLZNOSYRIACEP-ZVHZXABRSA-N	407.495	3.886	30	50	HHEA	
C#CCCC1(CCC(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)[C@H]3CCCC[C@@H]32)N=N1	2325895062	XRRLNFOMYQYXMO-KURKYZTESA-N	402.539	3.884	30	50	HHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)cc1	18103014	FHSXHCJNMSZXBU-HXUWFJFHSA-N	409.438	3.616	30	50	HHEA	
C#CCCC1(CCC(=O)/N=c2\sccn2Cc2cc(C(C)=O)ccc2OCC)N=N1	2325894694	IKCBLKLSXGBZNH-LNVKXUELSA-N	424.526	3.982	30	50	HHEA	
COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	3097426	SKMLHGYDGWQPTJ-HZHRSRAPSA-N	424.478	3.535	30	50	HHEA	
OCCC#Cc1ccc(CN[C@H]2CCCN(c3ccc(C(F)(F)F)cn3)C2)cc1	12713264	OOFJDSZARPYKBO-FQEVSTJZSA-N	403.448	3.593	30	50	HHEA	
C=C(C)CN(CC)Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)nc2ccccn12	55227396	OVCSCWHTWIHBTJ-UHFFFAOYSA-N	423.605	3.823	30	50	HHEA	
CC[C@H](C)[C@H](/N=C(/O)c1ccccc1)C(O)=Nc1ccc(F)c(S(=O)(=O)NC)c1	328592293	NCDBSLCKDDCLLT-UGSOOPFHSA-N	421.494	3.741	30	50	HHEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CCC3)cc1	4043948	UONRHNUVZSPURY-QFIPXVFZSA-N	412.530	3.690	30	50	HHEA	
COc1cc2c(cc1OC)[C@@H](c1cccnc1)N(Cc1cc(C#CCO)cs1)CC2	828644647	QNLXLANNUJVPBR-XMMPIXPASA-N	420.534	3.652	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2[N+](=O)[O-])nnc1-c1cccnc1	14943652	UMGIPNLUKPNDAG-UHFFFAOYSA-N	424.486	3.782	30	50	HHEA	
O/C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)=N\c1nnc(C2CC2)s1	19852607	VCPOPGIWCXBLIX-UHFFFAOYSA-N	411.453	3.845	30	50	HHEA	
CC1(C)CCCN(C(=O)c2cccc(NC(=O)[C@H]3Cc4ccccc4O3)c2)[C@H]1C#N	225495012	LENMCEWCHVFNGJ-RTWAWAEBSA-N	403.482	3.783	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1	20082259	JMBHNVPOUQZHJO-JOCHJYFZSA-N	422.525	3.924	30	50	HHEA	
CCCC(Cl)=NO[C@](NC(=O)Nc1cccc(F)c1)(C(=O)OC)C(F)(F)F	245329524	ZZQPWGNQUKBVJW-CQSZACIVSA-N	413.755	3.748	30	50	HHEA	
O=c1c2c3c(sc2ncn1/N=C/c1cc(Br)ccc1O)CCCC3	1082944	HWZDDTYQDZUCTK-DNTJNYDQSA-N	404.289	3.687	30	50	HHEA	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1F	1145459	CBAFOWJXZRSHOS-HXUWFJFHSA-N	423.440	3.869	30	50	HHEA	
CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]2(C(=O)CO)O1	1772491849	DQXQPCJFQLIAJD-PRKXXGSISA-N	420.521	3.528	30	50	HHEA	
N#C[C@@H](c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	5974155	ZSZFUDFOPOMEET-LBPRGKRZSA-N	407.644	3.536	30	50	HHEA	biogenic,investigational
Oc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1	19771343	DBESJYCBRRQKGA-CIAFOILYSA-N	408.727	3.960	30	50	HHEA	
C=C(CN1CCCc2c(F)c(F)cc(F)c21)C(=O)N(Cc1ccccc1)[C@H](C)CO	2325825846	DXQCJCMRXYCWAD-MRXNPFEDSA-N	418.459	3.822	30	50	HHEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)o1	13131064	LCROQSJMLFHUPT-MAUKXSAKSA-N	401.846	3.999	30	50	HHEA	
C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(OC)cc4)nnc12)CCCC3	1850160	UBKYVILFDKCSDL-UHFFFAOYSA-N	407.499	3.923	30	50	HHEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccc(Br)cc2)c(OC)c1	2546745	FLWXOMLHQTZDKA-VXLYETTFSA-N	419.304	3.896	30	50	HHEA	
COc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(OC)c(OC)c2)c1	5932603	FSOJCXDHMCHLSD-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1	20082255	JMBHNVPOUQZHJO-QFIPXVFZSA-N	422.525	3.924	30	50	HHEA	
COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1ccc2nc(O)[nH]c2c1	328607101	UMVMMKIJKWEJSN-XOBRGWDASA-N	419.441	3.829	30	50	HHEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)cc1	4261214	IKIOWUKNDOBQOJ-OEAKJJBVSA-N	412.442	3.666	30	50	HHEA	
CCOC(=O)c1sc(NCCCOC)nc1CSc1nc(C)cc(C)c1C#N	20606413	NPODZSKURPCGKJ-UHFFFAOYSA-N	420.560	3.944	30	50	HHEA	
O=C(O)COc1ccccc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl	244742086	OBSFERPPJRRDHN-UHFFFAOYSA-N	423.281	3.886	30	50	HHEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	257355562	BGVRILOUXVWXFN-TXPKCDLGSA-N	416.558	3.874	30	50	HHEA	
COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN([C@H](C)c2ncc(C(C)(C)C)o2)C1	328606326	RCEOHFVNYBROLU-HUUCEWRRSA-N	403.527	3.587	30	50	HHEA	
CC(=O)N=C1C=CC2=S=C(/C=C/C=C/C=C/N(C)c3ccccc3)N(CCO)C2=C1	334157239	HHZCODWNTFBDNJ-VSUOIYEUSA-N	419.550	3.534	30	50	HHEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(F)c1	1074381	OVWLIWVOQXBWHZ-UHFFFAOYSA-N	412.490	3.933	30	50	HHEA	
COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1	169955951	GXYJKOWGLFJSNK-UHFFFAOYSA-N	413.239	3.547	30	50	HHEA	
CC1(C)CC(=O)C2(OC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc3c2OCO3)C(=O)C1	1190919	PHBYZAYVSKVNEG-FQEVSTJZSA-N	410.466	3.869	30	50	HHEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)c1	17092991	FPSVFQFHJWDZKO-KBXCAEBGSA-N	422.437	3.616	30	50	HHEA	
N#Cc1ccc(N2C[C@H](C(=O)NCC3(c4c(F)cccc4F)CCCC3)CC2=O)cc1	1318092155	LCSZDAYRTQXGOV-QGZVFWFLSA-N	423.463	3.818	30	50	HHEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(c2ccc(Cn3ccnc3)cn2)C1	1875245351	WDYLJSUJUACCCX-HXUWFJFHSA-N	403.486	3.502	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccncc1	808739	CNNSCJDACOPSNX-JTSKRJEESA-N	404.466	3.625	30	50	HHEA	
C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)c1ccccc1	2868592	MMVFBINAHDVARZ-UHFFFAOYSA-N	422.510	3.629	30	50	HHEA	
COc1ccccc1CCN1CCC[C@@H](CN(C)Cc2ccc(C#CCCO)cc2)C1	14964835	AUFJYPOUMIDWPF-VWLOTQADSA-N	420.597	3.816	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@H](CC(=O)N[C@@H](C)c2ccncc2)c2ccccc2)N=N1	2325899748	VBYNATBPTCTZKJ-GHTZIAJQSA-N	417.513	3.862	30	50	HHEA	
C=CCn1c(SCC(=O)N2CCCCCC2)nc2sc3c(c2c1=O)CCC3	630234	NOIYKMZUBZBLEP-UHFFFAOYSA-N	403.573	3.627	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1C	4765106	BDVMCORHCJYCBE-WNYOCNMUSA-N	411.498	3.560	30	50	HHEA	
C=CCc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1O	9546574	AHVPKFVSZVPFEZ-UHFFFAOYSA-N	424.526	3.940	30	50	HHEA	
CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H](NC(=O)C2=CC(=O)CC(C)(C)O2)C1	12579240	WMLBAGMEMACQTJ-SFHVURJKSA-N	411.477	3.793	30	50	HHEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)ccc2OC)cc1	4986741	WBFADTQKCNUZCH-DNVCBOLYSA-N	407.466	3.717	30	50	HHEA	
COc1ccccc1OCc1nc([C@H]2C[C@@H]3CC[C@H]2O3)n(-c2ccc(C#N)cc2)n1	1857738748	WVTFEOSTMQFNPH-GBESFXJTSA-N	402.454	3.761	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)cc1	4986747	IKAXMMKNSKDALU-WMZOPIPTSA-N	407.466	3.717	30	50	HHEA	
N#CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21	2840365	HDICVUDXTLRINE-SFHVURJKSA-N	419.300	3.622	30	50	HHEA	
N#Cc1cc(N2CCN(c3nc(-c4ccccc4)cs3)CC2)c([N+](=O)[O-])cc1C#N	12377021	ARBCXVYWRRWFJG-UHFFFAOYSA-N	416.466	3.788	30	50	HHEA	
Cc1ccc(C(=O)/N=C(/Nc2cccc(C)c2)Nc2nc(=O)c3c([nH]2)CCCC3)cc1	13689458	RFHIKBHCAYJFLY-UHFFFAOYSA-N	415.497	3.986	30	50	HHEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccs1	20135657	HSBKSLULDGWZNJ-GOSISDBHSA-N	402.516	3.960	30	50	HHEA	
CN(C)c1ccc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3F)c2)cn1	328602941	DGOXFDYJCCOKEG-LAUBAEHRSA-N	409.465	3.707	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2sc(C)cc2c1=O	784835	UDSKYAPFKYBNNS-UHFFFAOYSA-N	401.513	3.692	30	50	HHEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	1061132	UFYWQMNONIJZSC-UHFFFAOYSA-N	424.482	3.947	30	50	HHEA	
CCOc1ccc(CCNC(=O)CSc2nc(C)cc(C)c2C#N)cc1OCC	1079390	NSSSBSCYISDOID-UHFFFAOYSA-N	413.543	3.819	30	50	HHEA	
COc1ccc(NC(=O)CCCOc2ccc(C#N)cc2OC)c(C(F)(F)F)n1	170600372	RAJAAUIQJCMXDW-UHFFFAOYSA-N	409.364	3.787	30	50	HHEA	
C/C(=C\C(=O)N1C[C@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12)c1ccccc1OC(F)F	221678128	IHMDHLNDNUOASR-DXMRDYEFSA-N	423.419	3.563	30	50	HHEA	
C=CCn1c(S[C@@H](CC)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccncc1	9427154	DXBAFODETJLANG-KRWDZBQOSA-N	424.486	3.944	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	17147170	BNIHDTPBNJWJGC-QFIPXVFZSA-N	422.525	3.922	30	50	HHEA	
CCCOc1ccccc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2	19973738	BDUQESOFKYNSRP-UHFFFAOYSA-N	409.482	3.973	30	50	HHEA	
CCOc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc(Br)c1O	1772493176	LPLWQILPETTXDR-WDZFZDKYSA-N	418.199	3.924	30	50	HHEA	
CC(C)(C)c1ccc(OCC(=O)O/N=C(\N)c2cccc(Br)c2)cc1	4833682	HBZHYUSOIULRJP-UHFFFAOYSA-N	405.292	3.989	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccncc1	5045167	LRKXDYGAEOPIDW-NRFANRHFSA-N	424.497	3.792	30	50	HHEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3c(F)ccc(F)c3F)CC2)C1=O	11999119	QDQBZHHDCUAPEX-NRFANRHFSA-N	409.452	3.593	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(O)c1	20109782	PGEQXBVYWKTQPQ-HJPURHCSSA-N	419.477	3.935	30	50	HHEA	
CCCCCCCN1C(=O)/C(=C2\SC(=S)N(CC(=O)O)C2=O)c2ccccc21	100833567	CBSYMQASGVRUCN-MSUUIHNZSA-N	418.540	3.660	30	50	HHEA	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccc([N+](=O)[O-])c1	5064566	AGIPKPWDYKQVCG-UHFFFAOYSA-N	401.492	3.580	30	50	HHEA	
CCCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2	113801534	JMNXWOFCUJJYEO-RDPSFJRHSA-N	418.578	3.822	30	50	HHEA	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1	1075242	MTCYPQLYSBLYMP-UHFFFAOYSA-N	410.474	3.508	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)o1	1164781	FVRMMYZHBPWOPF-IBGZPJMESA-N	419.393	3.670	30	50	HHEA	
COc1cc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc(OC)c1OC(C)=O	1473689	NRJWKPUCUCEQGC-SRZZPIQSSA-N	412.471	3.741	30	50	HHEA	
C=CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3	19798911	IQQQWLMKDNCZDM-UHFFFAOYSA-N	411.531	3.525	30	50	HHEA	
O=C(C[C@H]1S/C(=N\N=C\c2ccccc2)NC1=O)Nc1ccc(Cl)c(Cl)c1	2956314	AAZSBDGQQIIOQQ-SBUZPKSBSA-N	421.309	3.944	30	50	HHEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	100175672	OQQJZGLUIDSANQ-NDOOJQSLSA-N	405.410	3.694	30	50	HHEA	
C#CCOc1ccc(F)cc1NC(=O)N1CCC[C@H](N(C)C(=O)OC(C)(C)C)C1	170644033	QDWCKKZTQHBKAS-INIZCTEOSA-N	405.470	3.701	30	50	HHEA	
CC[C@@]1(C(=O)NCCc2cccs2)C[C@@H]2CC[C@H]1N2C(=O)c1cccc(C#N)c1	1857695246	ATQFCGCWLRBYIG-JXHRLWIKSA-N	407.539	3.752	30	50	HHEA	
Cc1cc(C)c(S(=O)(=O)N/N=C\c2ccc(COc3ccc(C#N)cc3)o2)c(C)c1	17093600	KJCZKKRJKIMISP-CFRMEGHHSA-N	423.494	3.968	30	50	HHEA	
CC1(C)CC(=O)C2(OC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc3c2OCO3)C(=O)C1	1190918	PHBYZAYVSKVNEG-HXUWFJFHSA-N	410.466	3.869	30	50	HHEA	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1O	1214833	CVUNVIUZUNNCIG-XDHOZWIPSA-N	420.465	3.803	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1	5094358	OFWFDDYGUPPEAZ-JOCHJYFZSA-N	419.481	3.705	30	50	HHEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3cc4ccccc4o3)CC2)C1=O	12200400	IYEYDWDCXKXVJP-QHCPKHFHSA-N	409.486	3.562	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(N(C)C)cc2)cc1	17122954	MUJZGEYLZGDXHP-NRFANRHFSA-N	422.481	3.504	30	50	HHEA	
CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)s1	20295275	QNIQHXAMKJLEOB-JOCHJYFZSA-N	423.626	3.657	30	50	HHEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)CC[C@]1(Cc2ccc(F)c(OC)c2)CCC(=O)N1	208240375	CAWZKVVLYOTNSB-KDLAUNOPSA-N	414.521	3.928	30	50	HHEA	
N#C[C@@H](C(=O)Cc1csc2ccc(Br)cc12)C(=O)Nc1ccccn1	225472392	HVTVLJWRYVAHNE-AWEZNQCLSA-N	414.284	3.949	30	50	HHEA	
C[C@H]1[C@@H](/N=C(/O)OC(C)(C)C)CCN1C(=O)c1ccccc1OC[C@@H]1CCCO1	328593438	MSEUYMGUDCJEFG-BQFCYCMXSA-N	404.507	3.577	30	50	HHEA	
Cc1c(NC(=O)[C@@H](N)CB2OC(C)(C)C(C)(C)O2)ccc(Br)c1Cl	1875389481	QDNZXEKLQHYNLG-NSHDSACASA-N	417.540	3.769	30	50	HHEA	
CCn1cc([C@@H]2C(C(=O)c3cccs3)=C(C(F)(F)F)Nc3ncnn32)c(C)n1	20606579	BMEVEZVIWRAICK-CYBMUJFWSA-N	408.409	3.579	30	50	HHEA	
CCCCCCCCCCCCC(=O)NC[C@@H](O)C[N+](CC)(CC)CC(=O)O	220971319	BJYJFIJCHNERHZ-HXUWFJFHSA-O	401.612	3.716	30	50	HHEA	
CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(c2ccc(F)cc2)C(C)=C1C(=O)c1ccccc1	2871148	PBOGFJFMUCOASI-HXUWFJFHSA-N	420.362	3.766	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1ccccc1OC)C2	14747387	UYVRFWNDVVIMAZ-FQEVSTJZSA-N	422.573	3.741	30	50	HHEA	
C=CCOc1c(Cl)cc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc1OC	15769167	NADKKRSHIFTVJA-YVLHZVERSA-N	412.873	3.992	30	50	HHEA	
C=CCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCCC3	1218368	CMYSYTFNIOMNOF-UHFFFAOYSA-N	415.540	3.524	30	50	HHEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)s1	6444681	YWUAQNYCKXZSCD-INIZCTEOSA-N	413.405	3.908	30	50	HHEA	
O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1	101642927	WREMEDARWKIYJK-MWLCHTKSSA-N	416.268	3.979	30	50	HHEA	biogenic,in-vitro
Cc1c(C#N)c(NC(=O)CN2CCc3sccc3[C@H]2C)n(C[C@H]2CCCO2)c1C	239274970	BAACHMRUPFCKMX-IAGOWNOFSA-N	412.559	3.775	30	50	HHEA	
COc1ccc(Cl)cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1	245226583	FCKNAXNOFQGRPP-LMPLYJEGSA-N	422.868	3.996	30	50	HHEA	
COc1ccc(/C(N)=N/OC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1OC	5065476	FJFWQYDQGYBHBK-CQSZACIVSA-N	400.475	3.632	30	50	HHEA	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](C)CN(C(=O)OC(C)(C)C)CC2(F)F)cc1	307448763	MSKHTHJLJMSQPV-ZFWWWQNUSA-N	405.463	3.591	30	50	HHEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc(NC(N)=O)cc3)n2)cc1OC	2325703173	PSHANYZZXBSMPO-HNNXBMFYSA-N	422.466	3.808	30	50	HHEA	
CCCCCCCn1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	8426071	SWSWRUMWCVCUJM-UHFFFAOYSA-N	404.898	3.850	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccco1	85396758	LRZVVCRWHDNZPP-GOSISDBHSA-N	411.845	3.798	30	50	HHEA	
O=c1c2c(nc3n1CCCCC3)sc1c(OC[C@@H]3CO3)c(Br)ccc12	850547	VRYPJKRNNSSVMI-JTQLQIEISA-N	421.316	3.878	30	50	HHEA	
CC(C)(C)OC(=O)N1CCC(Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1	203838305	SDPXBZZSEDIBRA-UHFFFAOYSA-N	402.344	3.797	30	50	HHEA	
COc1cc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1O	4599639	RYBCHESWUINBJH-XQNSMLJCSA-N	410.522	3.617	30	50	HHEA	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC	4987505	CEOIAMAPUQKKOV-DOTOQJQBSA-N	407.466	3.717	30	50	HHEA	
Cn1cc(S(=O)(=O)/N=C(/O)c2cccc(F)c2Br)c2ccccc21	328591048	TYDOOKIOHPNCTH-UHFFFAOYSA-N	411.252	3.773	30	50	HHEA	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCC3	784808	VQRACSVCCWIFSX-UHFFFAOYSA-N	423.563	3.814	30	50	HHEA	
CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1	4624803	UIGNIFYCJZNATB-NRFANRHFSA-N	413.514	3.964	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2)cc1	6849447	XGYUCTPZRVEMOC-KRWDZBQOSA-N	407.451	3.638	30	50	HHEA	
CC1(C)[C@H]2CC[C@@]1(CSCCO)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2	104152904	SENYNMYVSHHACW-TVJNJPIYSA-N	408.480	3.823	30	50	HHEA	
CCOC(=O)COc1ccc2ccccc2c1/C=N/n1c(C)nc2ccccc2c1=O	1149392	MMQNEKGRRNAINH-AFUMVMLFSA-N	415.449	3.682	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccs1	9046416	RIHAHKQKKFQYJM-GOSISDBHSA-N	421.434	3.830	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1cccc(F)c1)C2	14536059	KGDWFMPPXASNAS-FQEVSTJZSA-N	410.537	3.872	30	50	HHEA	
Cc1cc(C)nc(/N=C(\N)N(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)n1	18155828	JKBAOOOCMHJDER-UHFFFAOYSA-N	409.515	3.552	30	50	HHEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1	19582237	NXPHRSLOUJZYAJ-QGZVFWFLSA-N	404.919	3.932	30	50	HHEA	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(Cl)cc1OC	4631906	IEXSNLGYPJOVMY-IBGZPJMESA-N	405.878	3.888	30	50	HHEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1	19112284	PMYZCRNWPRKOLS-YJLYGGOZSA-N	410.514	3.509	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1	34853443	CNGYIJUOEZJSSY-DJKXOVBDSA-N	411.498	3.561	30	50	HHEA	
COc1ccc(CCN2CCC[C@H](CN(C)Cc3ccc(C#CCCO)cc3)C2)cc1	55211615	WXGGJWDSPPORQJ-AREMUKBSSA-N	420.597	3.816	30	50	HHEA	
COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2c1ccn2C(=O)OC(C)(C)C	170019569	FKPXJELLVSDYDQ-UHFFFAOYSA-N	401.268	3.510	30	50	HHEA	
C[C@H](/N=C(/O)[C@H]1C[C@@]12CC(C)(C)Oc1ccccc12)c1cccc(S(N)(=O)=O)c1	328605005	LWIPQGHNJGWLCD-OHOGDBNVSA-N	414.527	3.871	30	50	HHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C/C=C/C(C)C)CC2)C1=O	11964812	FVDBHPOKDQQUHN-OGJPMFGRSA-N	421.585	3.857	30	50	HHEA	
N#Cc1cnc(Cl)c(NS(=O)(=O)c2ccc(Br)cc2Cl)c1	170609109	ZNQZFXHWEWDQES-UHFFFAOYSA-N	407.076	3.823	30	50	HHEA	
Cc1ccc(S(=O)(=O)n2cc(I)c3cc(C#N)ccc32)cc1	89203781	IUOBIBLYALVHRN-UHFFFAOYSA-N	422.247	3.663	30	50	HHEA	in-vitro
Cc1ccc(C/N=C(/O)c2cnn3c2C[C@H](C/N=C(/O)c2cccnc2)CC3)c(C)c1	328607534	WGEPKIAMUVANHK-GOSISDBHSA-N	417.513	3.967	30	50	HHEA	
COc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C(/C)C2CCCCC2)NC1=O	15899729	LXSATWBZQNSYNK-WQGFDPGOSA-N	402.520	3.568	30	50	HHEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cn(C)nc2C)C2=C(CC(C)(C)CC2=O)N1	20602020	IXVYULCMEWNRMN-OAQYLSRUSA-N	419.529	3.675	30	50	HHEA	
O=C1c2ccccc2N[C@@H](c2ccc3c(c2)OCO3)N1/N=C/c1ccc2c(c1)OCO2	849530	BIGXJXFHZFXUEC-IBYPTGSDSA-N	415.405	3.745	30	50	HHEA	
COC(=O)/C(=C\C(=O)c1ccccc1)Nc1ccc(I)cc1	100519678	SIPWMMYQAMLGJU-RVDMUPIBSA-N	407.207	3.643	30	50	HHEA	biogenic,in-vitro
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2c(C)cccc2C)cc1	1004130	ZUMLMBTUSUPPOA-UHFFFAOYSA-N	414.527	3.684	30	50	HHEA	
C=CCOC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCC1c2ccccc2-c2ccccc21	95495871	SDJWDDVYGPTKBQ-QFIPXVFZSA-N	417.465	3.589	30	50	HHEA	
C=C(Cl)CSc1nnc(CCNC(=O)c2ccoc2)n1-c1ccc(OC)cc1	12217576	OCNVVYOOWVJOFO-UHFFFAOYSA-N	418.906	3.686	30	50	HHEA	
COc1cccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC	1429625	HZIUUBCXQAFSCC-IEBWSBKVSA-N	420.509	3.897	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Cl)c1	3631490	NQIWCJXUGFQTPM-LSKLOWJMSA-N	417.889	3.516	30	50	HHEA	
COc1ccc(/C=N/Nc2nc3nonc3nc2Nc2cccc(C)c2C)cc1OC	4181577	XXBFVLBXBNSKTE-SSDVNMTOSA-N	419.445	3.836	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccncc1	5045166	LRKXDYGAEOPIDW-OAQYLSRUSA-N	424.497	3.792	30	50	HHEA	
C#CCN(Cc1ccc(OC)c(OC[C@@H](O)CN2CCCCC2)c1)C1CCCCC1	15078121	LUADRUPEUQBEGJ-QHCPKHFHSA-N	414.590	3.689	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(O)c1	100745575	PGEQXBVYWKTQPQ-QMHKHESXSA-N	419.477	3.935	30	50	HHEA	
C[C@@H](c1cccc(C#N)c1)N1CCN(C(=O)Nc2cccc(Cn3ccnc3)c2)CC1	2325734707	PHHXATHWJGOIPR-IBGZPJMESA-N	414.513	3.714	30	50	HHEA	
C=C(C)Cn1c(SCCC(=O)OC)nc2sc3c(c2c1=O)CC(C)(C)OC3	715982	PSWWYXKRLRSSPB-UHFFFAOYSA-N	408.545	3.541	30	50	HHEA	
C=CCOc1ccccc1CN1CCN(Cc2ccc(OCC)cc2)[C@H](CCO)C1	104544414	XNWYPHCGKYKLBM-HSZRJFAPSA-N	410.558	3.719	30	50	HHEA	
Cc1c([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nn1C	2781594	OIMBUSLHFAYFDI-NSHDSACASA-N	401.492	3.973	30	50	HHEA	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)[C@H](C#N)c2ccccn2)c1	252444274	IVXLYRZRJSUCRG-OXQOHEQNSA-N	417.490	3.712	30	50	HHEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1	19582735	VUIRZZFUHFXXIE-SFHVURJKSA-N	402.853	3.619	30	50	HHEA	
CCN(CC)c1ccc(C2=C(O)/C(=C3\C=CC(=[N+](CC)CC)C=C3O)C2=O)c(O)c1	22007954	CLDAPFJMPWKIBF-UHFFFAOYSA-O	409.506	3.892	30	50	HHEA	
C=CCOc1ccccc1CN1CCN(Cc2ccc(OCC)cc2)[C@@H](CCO)C1	23374728	XNWYPHCGKYKLBM-QHCPKHFHSA-N	410.558	3.719	30	50	HHEA	
COC(=O)c1cc(Oc2nc3c(c(C#N)c2C#N)CCCCCC3)cc(C(=O)OC)c1	225454629	CQSQEUBCUTZTRL-UHFFFAOYSA-N	419.437	3.849	30	50	HHEA	
C=C(Cl)Cn1c(=O)c(CN2CCC(C(=O)OCC)CC2)cc2ccc(C)cc21	299787092	PGRLQYWLPWUKDV-UHFFFAOYSA-N	402.922	3.838	30	50	HHEA	
C=CC(=O)N1C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)C1	16958930	GFARQYQBWJLZMW-WHYMJUELSA-N	419.393	3.567	30	50	HHEA	
C=CCOc1ccccc1C=c1sc2nc(-c3ccc(OCCC)cc3)nn2c1=O	254577149	JGVOXXFQVLVNDL-UHFFFAOYSA-N	419.506	3.719	30	50	HHEA	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H](C)CN(C(=O)OC(C)(C)C)CC2(F)F)cc1	307448761	MSKHTHJLJMSQPV-HIFRSBDPSA-N	405.463	3.591	30	50	HHEA	
O=C(N[C@H](c1ccc(OC(F)F)cc1)C(F)(F)F)C(F)(F)C1(O)CCCC1	803091310	HLNFLBVFGLGDSJ-LLVKDONJSA-N	403.294	3.948	30	50	HHEA	
C=CCN1C(=O)[C@](O)(CC(=O)c2c(C)coc2C)c2cc(Br)ccc21	1110414	BZWWDGCRQNCQCD-IBGZPJMESA-N	404.260	3.652	30	50	HHEA	
C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1[C@@H](O)c1ccccc1	1124043	JTFXQIYULLMLBX-SFHVURJKSA-N	405.483	3.888	30	50	HHEA	
CCN(CC)C(=O)c1sc(NC(=O)c2cc3ccccc3oc2=O)c(C#N)c1C	1202067	LOUBKRDKNNERCO-UHFFFAOYSA-N	409.467	3.769	30	50	HHEA	
COc1ccc(/C=N/Nc2nc(C)c([N+](=O)[O-])c(N(C)c3ccccc3)n2)cc1OC	13482115	GBBYQXDTKYAJRR-LPYMAVHISA-N	422.445	3.924	30	50	HHEA	
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc([N+](=O)[O-])c2)c1	17092984	SKEOOAINIBETOE-KDOFPFPSSA-N	422.437	3.616	30	50	HHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C)cc2)cc1	6309373	MHOLXPPOHCJTHN-OAQYLSRUSA-N	407.466	3.785	30	50	HHEA	
C=C(Cl)Cn1c(=O)c(CN(C)CCc2ccccn2)cc2cc3c(cc21)OCO3	12247650	QLNVTFHQJUTGBK-UHFFFAOYSA-N	411.889	3.552	30	50	HHEA	
Cc1ccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1	2883820	BNUSPJBZAABRFI-UHFFFAOYSA-N	410.528	3.514	30	50	HHEA	
Oc1c(Br)cc(Cl)cc1/C=N\Nc1ncc(F)c(N2CCCC2)n1	226095075	NTCXMLBELDYNSM-SCDVKCJHSA-N	414.666	3.783	30	50	HHEA	
COc1ccc(-c2nn(CCC#N)cc2C(=O)OCc2ccccc2)cc1[N+](=O)[O-]	3356855	KQYMRBTXUTWYCZ-UHFFFAOYSA-N	406.398	3.738	30	50	HHEA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C#N)cc3)C2=O)cc1	136720557	FGUGHJWIDXEWAP-RJGXRXQPSA-N	409.445	3.918	30	50	HHEA	
CCOC(=O)c1c(NC(=O)Cc2ccc(OCC#N)cc2)sc(C(C)=O)c1C	731970078	CFKIMZJPHVGKBL-UHFFFAOYSA-N	400.456	3.519	30	50	HHEA	
COc1cc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc(Br)c1O	22148037	KIYXXGUWSNFJGO-XKZIYDEJSA-N	418.335	3.623	30	50	HHEA	
COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cccc(OC(F)F)c1	218264096	HBBGEPGVWBLMIW-HNNXBMFYSA-N	402.349	3.826	30	50	HHEA	
C#CCCC1(CCC(=O)N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@@H]2C)N=N1	2325894719	KKGZHSSEZMZWIM-KRWDZBQOSA-N	402.539	3.980	30	50	HHEA	
CN(C)N1C(=O)C[C@H](c2ccc([N+](=O)[O-])cc2)C2=C1C[C@H](c1ccccc1)CC2=O	1429706	XVDKCIXFWXDYJZ-PKOBYXMFSA-N	405.454	3.788	30	50	HHEA	
O=C(C[C@@H]1S/C(=N/N=C/c2cccc3ccccc23)NC1=O)Nc1ccccc1	4801792	SSKBUQROIUEWTH-WQZUMXOESA-N	402.479	3.790	30	50	HHEA	
N#CC1(C#N)[C@H](c2cccc(Br)c2)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3	252383388	UTCCPUHVEAZDKI-STEAMIEHSA-N	411.259	3.958	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	5118804	MJOVEURWIBTKJL-IBGZPJMESA-N	410.426	3.518	30	50	HHEA	
COc1cccc(C(=O)[C@H]2CCCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)c1	12597619	QQESSRUWZSWFIP-NRFANRHFSA-N	405.494	3.553	30	50	HHEA	
N#Cc1cc(Br)cnc1NS(=O)(=O)Cc1ccccc1C(F)(F)F	225396139	IHNBWJATQSFBIB-UHFFFAOYSA-N	420.210	3.676	30	50	HHEA	
C=CCN1C(=O)[C@@](O)(CC(=O)c2c(C)coc2C)c2cc(Br)ccc21	1110413	BZWWDGCRQNCQCD-LJQANCHMSA-N	404.260	3.652	30	50	HHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1	169693489	AVIXOVHIYMFHQP-UYPNRHCZSA-N	417.527	3.703	30	50	HHEA	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1	713703	UVQZGPPDBVHAND-CAOOACKPSA-N	420.248	3.866	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NC1Cc3ccccc3C1)C2	14531496	YZURTSINTCOMRP-OAQYLSRUSA-N	418.585	3.700	30	50	HHEA	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)SC1=S	22276082	DXRIQHHBOPOSFG-WQLSENKSSA-N	400.319	3.854	30	50	HHEA	
CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1	100102179	UIGNIFYCJZNATB-OAQYLSRUSA-N	413.514	3.964	30	50	HHEA	
CN(C)c1ccc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	4548856	VRDCAUIMWFGFPN-HKOYGPOVSA-N	407.566	3.969	30	50	HHEA	
C=CCC1(CC=C)CCCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1C	15076976	NHXUWBDYOKPOFV-JOCHJYFZSA-N	409.574	3.589	30	50	HHEA	
CSc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCCC1	16652528	CYHYUBNZFDYWTK-UHFFFAOYSA-N	415.540	3.511	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)cc1	95393464	GWLJASJUFGWQJJ-NRFANRHFSA-N	419.456	3.999	30	50	HHEA	
Cc1c(NC(=O)[C@H](N)CB2OC(C)(C)C(C)(C)O2)ccc(Br)c1Cl	1875389480	QDNZXEKLQHYNLG-LLVKDONJSA-N	417.540	3.769	30	50	HHEA	
N#Cc1ccc2cc(C(=O)O[C@H](C(N)=O)c3cccc(Br)c3)ccc2c1	2325711831	RVMXSDAGEQKELZ-SFHVURJKSA-N	409.239	3.857	30	50	HHEA	
O=C(O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(Cl)cc2)S1	100445694	ZKZZWSBHLNIRGN-XOMICKMZSA-N	418.858	3.675	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1	20135420	QWXBHSZIKLACCW-IBGZPJMESA-N	413.905	3.655	30	50	HHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)o1	229938264	RDLJZNUMTRHEIM-ZSWSYRPQSA-N	415.486	3.543	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2nc(C3CN(C(=O)OC(C)(C)C)C3)cs2)N=N1	2325894966	BXZMEOUEZNHESM-UHFFFAOYSA-N	403.508	3.772	30	50	HHEA	
CN(C)N1C(=O)C[C@H](c2ccc([N+](=O)[O-])cc2)C2=C1C[C@@H](c1ccccc1)CC2=O	1429711	XVDKCIXFWXDYJZ-IEBWSBKVSA-N	405.454	3.788	30	50	HHEA	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)cc1OC	4435842	AKJYLAOIZQAJAQ-KSFYIVLOSA-N	402.454	3.711	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1	20561689	RPSITZNPYDKXTA-YARKZXGKSA-N	417.527	3.623	30	50	HHEA	
CC1(C)CC(=O)C(=CNCC2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C(=O)C1	100556543	IAPUYACGMBYGBH-UHFFFAOYSA-N	416.949	3.553	30	50	HHEA	
Cn1c(N/N=C/c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3	5019400	AHAZGKIPRKFOTJ-ZVBGSRNCSA-N	402.907	3.946	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1ccc(F)cc1	5595998	BHXYMFVSOQTFBC-HXUWFJFHSA-N	405.429	3.691	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1	2057136	UOSVFZFRWDFDCL-SFHVURJKSA-N	420.303	3.607	30	50	HHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1	2775868	JQVMNUCDGRLAOS-LJQANCHMSA-N	416.499	3.859	30	50	HHEA	
Cc1ccc(NC[C@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1C	4384556	XIWYAZCGOWXVCJ-IBGZPJMESA-N	400.482	3.524	30	50	HHEA	
CC(C)=CCN1CCC[C@@]2(CCc3c(N4CC(C#N)C4)nc(-c4cccnc4)nc32)C1	1875247138	XTBKHKLZEJUTHX-RUZDIDTESA-N	414.557	3.744	30	50	HHEA	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	1185848	HUGRMIXOGJMWDV-HXUWFJFHSA-N	404.426	3.596	30	50	HHEA	
CCN/C(=N\c1ccc(F)cc1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O	2729092	LHDQOPCEOICCFL-SFHVURJKSA-N	415.490	3.887	30	50	HHEA	
CC(C)c1ccc(C#N)c(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)n1	91562701	AFBMHJINLHSLII-UHFFFAOYSA-N	403.530	3.881	30	50	HHEA	
COC(=O)COc1cccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)c1	217857431	ZPGNNOSVVNXVGO-INIZCTEOSA-N	408.406	3.548	30	50	HHEA	biogenic
Cc1ccc(S(=O)(=O)OC2CCC(NC(=O)OCc3ccccc3)CC2)cc1	4203913	CMYNAYOIFBSOQQ-UHFFFAOYSA-N	403.500	3.938	30	50	HHEA	
O=C(C[C@@H]1S/C(=N/N=C/c2cccc(C(F)(F)F)c2)NC1=O)Nc1ccccc1	16115140	DRYZNISWPWVPOK-QCXKMSLLSA-N	420.416	3.656	30	50	HHEA	
COc1cc(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1O	20500914	KPSACHHLTNWRCL-UHFFFAOYSA-N	418.287	3.864	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OC	1107215	GQTAKHZAYOMMGM-KRWDZBQOSA-N	406.276	3.599	30	50	HHEA	
C=C(Cl)CSc1nnc(CCNC(=O)c2ccco2)n1-c1ccc(F)cc1	12243251	DAHYJFHDVACBTP-UHFFFAOYSA-N	406.870	3.817	30	50	HHEA	
C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2ccc(C)o2)c1	17088886	NTBHLMSRKDIYTD-KQWNVCNZSA-N	411.483	3.851	30	50	HHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1	18144188	JZAGDTBLZBMHHR-HXUWFJFHSA-N	417.527	3.665	30	50	HHEA	
COc1ccc(Br)cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(C)=O	1007427	LSIPROADVZJENO-SFHVURJKSA-N	417.328	3.977	30	50	HHEA	
COc1ccc(/C(N)=N/OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OC	4810715	USHNXZAJLJZIKS-UHFFFAOYSA-N	415.833	3.798	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1ccc(Cl)s1)C2	14744614	JLKBWYLOVBRFLW-AWEZNQCLSA-N	404.967	3.667	30	50	HHEA	
O=C(NCCOc1ccc(F)c(F)c1)N1CCC(C(F)(F)F)(C(F)(F)F)C1	170630112	FEIXFGHPOXFPMA-UHFFFAOYSA-N	406.273	3.870	30	50	HHEA	
Cc1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)c([N+](=O)[O-])c1	244574905	CTGCQGJXOKAURK-SJEMMDPOSA-N	417.421	3.550	30	50	HHEA	aggregator
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2F)cc1	5997177	FMYVYWDQLHWWIV-FQEVSTJZSA-N	413.445	3.839	30	50	HHEA	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1	253390242	PMMUZWPMXGIBDA-QDHOXPJZSA-N	423.472	3.524	30	50	HHEA	
CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)c(OCC)c1	2542796	ISWDYHFLWYIVDT-OEAKJJBVSA-N	415.515	3.521	30	50	HHEA	
C#CCCC1(CCC(=O)NCc2ccccc2-c2ccc(Cn3cncn3)cc2)N=N1	2325894585	ANEJBAPFSLKIAQ-UHFFFAOYSA-N	412.497	3.965	30	50	HHEA	
N#CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21	2840366	HDICVUDXTLRINE-GOSISDBHSA-N	419.300	3.622	30	50	HHEA	
COC(=O)/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1	100567178	YMDNJTUXSUQYFE-GDNBJRDFSA-N	405.204	3.709	30	50	HHEA	
COCCc1noc([C@@H]2CCCCN2C(=O)CC2=C(c3ccccc3)CCC2=O)n1	952987442	LBMAIHVUPPZPTO-IBGZPJMESA-N	409.486	3.519	30	50	HHEA	
O=C(C#Cc1ccccc1)NC[C@@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1	14997939	SUNYFEDBMDDAKD-QFIPXVFZSA-N	406.501	3.507	30	50	HHEA	
C=CCOc1ccccc1CN(CC1CCN(CCOC)CC1)C[C@H]1CCCO1	15077761	CFNVQHDRDCFCNO-HSZRJFAPSA-N	402.579	3.591	30	50	HHEA	
COC(=O)c1ccc(CN2CCC[C@H](COc3ccc(C#N)cc3OC)C2)s1	2356155795	NDBULZJIOBFUBR-INIZCTEOSA-N	400.500	3.706	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccco1	20293828	ADBIUYKQOWQIGA-QVKFZJNVSA-N	424.497	3.523	30	50	HHEA	
CCN/C(=N\c1ccc(F)cc1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O	100578150	LHDQOPCEOICCFL-GOSISDBHSA-N	415.490	3.887	30	50	HHEA	
N#Cc1cccnc1N1CCC(NC(=O)c2ccc(N3CCCC3)c(Cl)c2)CC1	952985221	FITPEGCAQKDBLD-UHFFFAOYSA-N	409.921	3.606	30	50	HHEA	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(OC)c1O	12382979	OOSYABFYVLRVGE-UNOMPAQXSA-N	420.465	3.919	30	50	HHEA	
C=CCOc1ccccc1/C=c1/sc2nc(-c3ccc(OCCC)cc3)nn2c1=O	4501416	JGVOXXFQVLVNDL-HMMYKYKNSA-N	419.506	3.719	30	50	HHEA	
C=C1CC2(C1)CC(c1nc(-c3ccc(OCCOC)cc3)nn1-c1nc(C)nn1C)C2	1875348784	CMRDTEANJLQFRX-UHFFFAOYSA-N	420.517	3.610	30	50	HHEA	
COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)C2=CC(=O)CC(C)(C)O2)cc1	12092658	MQMGKDGRWSUPJZ-IBGZPJMESA-N	423.513	3.663	30	50	HHEA	
CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccccc1C#N	2769653	ZAAMUXXNGDGDLD-GOSISDBHSA-N	415.478	3.690	30	50	HHEA	
C=CCOc1ccccc1CN1CCC[C@H](CCC(=O)N(C)C2CCN(C)CC2)C1	11707006	HERWYPDHMSMIGU-OAQYLSRUSA-N	413.606	3.796	30	50	HHEA	
CCCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	100726297	ICBLXYYBKTUEED-UHFFFAOYSA-N	414.575	3.935	30	50	HHEA	
C=CCCOCCNC(=O)N1Cc2cnn(-c3ccc(F)cc3)c2CC(C)(C)C1	952891986	DJAJNTSWDCOGEZ-UHFFFAOYSA-N	400.498	3.698	30	50	HHEA	
N#Cc1ccc(N2C[C@@H](C(=O)NCC3(c4c(F)cccc4F)CCCC3)CC2=O)cc1	1318092149	LCSZDAYRTQXGOV-KRWDZBQOSA-N	423.463	3.818	30	50	HHEA	
CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccnc2)s1	4951899	LZJUAWCMEZMDHC-AWEZNQCLSA-N	412.496	3.901	30	50	HHEA	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(Cl)cc1Cl	5155541	LBSPPJVLEFOIJG-CYBMUJFWSA-N	406.269	3.571	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1	6786356	LXZJVTQHLRXFOU-KRWDZBQOSA-N	416.271	3.674	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1	33673844	RPSITZNPYDKXTA-CYXMAGCYSA-N	417.527	3.623	30	50	HHEA	
CCC(=O)O[C@@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	169302388	GPNHMOZDMYNCPO-DXCUHBJQSA-N	402.531	3.772	30	50	HHEA	
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]21C	253504076	NMRMMCZURGCYED-XQJJRGLGSA-N	403.519	3.727	30	50	HHEA	
N#Cc1ccc2c(c1)CC[C@H]2NC(=O)[C@H](N)Cc1cc2cc(Br)ccc2o1	2325861608	VDFNWTUOYKYJBC-RTBURBONSA-N	424.298	3.740	30	50	HHEA	
N#Cc1c(NC(=O)c2cc3ncc(Br)cn3n2)sc2c1CCCC2	753202	OUTAMSNSBVCHJR-UHFFFAOYSA-N	402.277	3.556	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccccc1O	1117642	XQYXUHKSJCROET-UHFFFAOYSA-N	402.426	3.846	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1	4312627	XAENKYRFLRGFBO-NRFANRHFSA-N	400.434	3.869	30	50	HHEA	
Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)C#Cc2ccccc2)C1	14991908	SIVBDZTXSKGNCA-NHCUHLMSSA-N	421.566	3.814	30	50	HHEA	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](C)CN(C(=O)OC(C)(C)C)CC2(F)F)cc1	307448760	MSKHTHJLJMSQPV-DZGCQCFKSA-N	405.463	3.591	30	50	HHEA	
CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(=O)c1ccccc1	2871681	YAJUVUWSLQDWEM-OAQYLSRUSA-N	416.399	3.623	30	50	HHEA	
Cc1cc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)c(C)cc1Br	4833470	VAZNTRKEVDLUHW-UHFFFAOYSA-N	411.683	3.962	30	50	HHEA	
COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3c(C)n[nH]c3C)N(C)C1=O)S2	5022500	JNDIRHNYJQLPCF-FESQGUELSA-N	401.517	3.639	30	50	HHEA	
COc1ccccc1C(=O)O/N=C(/C)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1	100880605	GAMNYFGZINSAQE-UDHVIVJUSA-N	420.465	3.956	30	50	HHEA	
COc1ccc(-c2nc(C#N)c(N3CCN(c4ccc(F)cc4)CC3)o2)cc1OC	1857799538	JFKZHKTXAPBBHD-UHFFFAOYSA-N	408.433	3.696	30	50	HHEA	
N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCCN2[C@H]3Cc2cccc(F)c2)cn1	2356144971	UXYZCGODUVAJOC-SHBJFUFKSA-N	418.516	3.650	30	50	HHEA	
C=CCN(CC=C)Cc1ccc(OC[C@@H](O)CN(C)C2CCCCC2)c(OC)c1	12573567	AZPSJKYVKNPHAY-QFIPXVFZSA-N	402.579	3.873	30	50	HHEA	
CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C/c2c[nH]nc2-c2ccc(OC)cc2)cc1	17089246	BWJUFMAHKUFPOP-QKIXXSFTSA-N	412.515	3.911	30	50	HHEA	
COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc2c1OCCO2	217774665	BHHIWQANUDTQNG-AWEZNQCLSA-N	408.406	3.776	30	50	HHEA	biogenic
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccnc3)ccc2O1	2705092	PLEJOFOVDWGRHB-LHSJRXKWSA-N	416.433	3.777	30	50	HHEA	
CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(COc4ccc(C#N)cc4)o2)N3)C1	2738065	FQPVAPBKPHSREH-FQEVSTJZSA-N	420.494	3.634	30	50	HHEA	
COc1ccc(Cl)cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)o1	245226585	FCKNAXNOFQGRPP-NQHJYBRUSA-N	422.868	3.996	30	50	HHEA	
CSc1ccc(C(=O)[C@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)cc1	12611958	RSRBNFAJZZWTRU-KRWDZBQOSA-N	411.523	3.859	30	50	HHEA	
C=CCN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C(O)=NC1=S	17058971	WQHUBHUSCRDVGU-LCYFTJDESA-N	416.842	3.951	30	50	HHEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccnc1	19973782	MDFQAZCMJLMOQP-OAQYLSRUSA-N	407.514	3.700	30	50	HHEA	
COc1ccc(Br)cc1/C=N/n1c(S)nnc1COc1ccccc1	1475888	BWSHIEVUEFRRLO-VXLYETTFSA-N	419.304	3.799	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	5408796	JJRZFCVUYUPTLW-OAQYLSRUSA-N	417.465	3.560	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1ccc(Cl)cc1	13131061	CYXXTXTVPQUQID-IBGZPJMESA-N	422.872	3.600	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1	35877268	NQIWCJXUGFQTPM-ONUMYQOESA-N	417.889	3.516	30	50	HHEA	
CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@@H]1CCCN(CCCc2ccccc2)C1	12199902	SEDWPMFHUSRMOU-RUZDIDTESA-N	418.581	3.978	30	50	HHEA	
C=CCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N=C1S	6780787	BDPDSORVRLAYTE-UYRXBGFRSA-N	401.491	3.914	30	50	HHEA	
C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc(OCC)cc4)on3)cc21	32593401	UOWQRWKGZNTGGQ-UHFFFAOYSA-N	419.437	3.904	30	50	HHEA	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OCC	15722666	PLZDZTUIRQTJFI-AQTBWJFISA-N	406.438	3.625	30	50	HHEA	
O=C1C=CC(=O)[C@@H]2CC3=C(CC4=C(C3)CC3=C(C4)C[C@@H]4C(=O)C=CC(=O)[C@@H]4C3)C[C@H]12	257357415	NXBLOLIOKMGRLM-COPRSSIGSA-N	400.474	3.932	30	50	HHEA	
CN(C)N1C(=O)C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C1C[C@@H](c1ccccc1)CC2=O	1429713	XVDKCIXFWXDYJZ-MJGOQNOKSA-N	405.454	3.788	30	50	HHEA	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1	100879607	XHPVOVSMENZZPI-MOHAKVGHSA-N	414.417	3.802	30	50	HHEA	
C[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C1	239284794	CBALFVVIWBBBOK-QUCCMNQESA-N	413.525	3.832	30	50	HHEA	
COc1cccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)c1	1214944	OQZCBVBRHKLUHX-HZHRSRAPSA-N	410.495	3.895	30	50	HHEA	
C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1	1127903	QVLRUSJZOHSXCK-IBGZPJMESA-N	411.433	3.576	30	50	HHEA	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C(O)=NC1=S	4723782	VAUBJQFZJXKCDU-GXDHUFHOSA-N	413.411	3.516	30	50	HHEA	
C=CCSc1nnc([C@H]2CCCN(Cc3ccc(OC)c(OCC)c3)C2)n1C	14982768	XYZOEAPEJWYBBG-KRWDZBQOSA-N	402.564	3.880	30	50	HHEA	
C[C@@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	35643774	CLQOAZDMLVMGKV-NSHDSACASA-N	414.380	3.765	30	50	HHEA	in-vitro
C=C(C)CC[C@H](C)N1CCC(Oc2cc(OC)ccc2C(=O)NCCOC)CC1	12576866	XDJBBGSJSRFRIR-SFHVURJKSA-N	404.551	3.659	30	50	HHEA	
C=CCn1c(N)cc(=O)nc1SCC(=O)N1c2ccccc2Sc2ccccc21	1144373	QGJCRENNOFTVIH-UHFFFAOYSA-N	422.535	3.933	30	50	HHEA	
COc1cccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC	1429623	HZIUUBCXQAFSCC-PKOBYXMFSA-N	420.509	3.897	30	50	HHEA	
O=C(O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)O)c(O)c3)cc2)cc1O	2154735	VIGWPEXTQZCERJ-ASIDMNOUSA-N	404.378	3.995	30	50	HHEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(OC)c2OC)cc1	5578663	RVZSVSAMASIINM-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
CN1CCc2nc(SCC(=O)Nc3c(Cl)cccc3Cl)c(C#N)cc2C1	19852661	OSBFGPOOCHZKQR-UHFFFAOYSA-N	407.326	3.979	30	50	HHEA	
CS(=O)(=O)c1ccc(C#N)cc1N[C@H]1CCc2c1ccc(F)c2Br	2325829142	ACIBPEHEIZVTJT-AWEZNQCLSA-N	409.280	3.963	30	50	HHEA	
C#CCCC1(CCNC(=O)[C@H](c2ccccc2)n2sc3ccccc3c2=O)N=N1	2325891909	CPSDVKFZOUJZTD-IBGZPJMESA-N	404.495	3.734	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1	2057135	UOSVFZFRWDFDCL-GOSISDBHSA-N	420.303	3.607	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccncc1	808737	CNNSCJDACOPSNX-VGSWGCGISA-N	404.466	3.625	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1ccc(Cl)s1)C2	14744613	JLKBWYLOVBRFLW-CQSZACIVSA-N	404.967	3.667	30	50	HHEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)c(OC)c1OC	6005787	MJAWOLUXRSVLCW-KEBDBYFISA-N	404.879	3.795	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(F)(F)F)cc1	2755713	YUDUYEWSDBMQAQ-SFHVURJKSA-N	409.404	3.863	30	50	HHEA	
COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1	8739500	TWMKBOJNDJIMFO-NRFANRHFSA-N	408.498	3.534	30	50	HHEA	
CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\C=C\c3ccccc3)NC2=O)cc1	15767478	IOVYOQAVDQLIOL-DFLRNLOSSA-N	422.510	3.701	30	50	HHEA	
O=C1c2ccccc2N[C@H](c2ccc3c(c2)OCO3)N1/N=C/c1ccc2c(c1)OCO2	849528	BIGXJXFHZFXUEC-OJYHMXOKSA-N	415.405	3.745	30	50	HHEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(OC)cc(OC)cc2OC)cc1	1473611	KJLSNRDGRUSIAK-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
C/C(=N\NC1=NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccc(F)cc1	5101347	ZYQDQBKPGCZPQD-VBYICHLGSA-N	412.490	3.783	30	50	HHEA	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccc([N+](=O)[O-])c1	2861346	RDDSSYBGPOYTBS-UHFFFAOYSA-N	421.482	3.721	30	50	HHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1	20029189	XQLVGYLORYBOTQ-NRFANRHFSA-N	408.498	3.615	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc2c(c1)OCO2	12385054	PTSGEBKUSHICCU-ZPDQPEGFSA-N	406.438	3.646	30	50	HHEA	
Cc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3C(F)(F)F)S2)o1	15768110	UHOLHKMPEYMFKB-BMZJSHLCSA-N	424.404	3.557	30	50	HHEA	
OCCC#Cc1ccc(-c2nccn2C23C[C@H]4C[C@@H](CC(n5cncn5)(C4)C2)C3)cc1	1857678108	SNGNPWMLMQUMMM-AGYDLCDTSA-N	413.525	3.580	30	50	HHEA	
Cc1cc(C)nc(N2CCN(c3c4c(c(C#N)c5nc6ccccc6n35)CCC4)CC2)n1	638212	MNOHZPUSHIJNSL-UHFFFAOYSA-N	423.524	3.581	30	50	HHEA	
CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2O)cc1	1186907	SDWCWTZCSDSWKE-YBFXNURJSA-N	411.321	3.765	30	50	HHEA	
C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](N(C)Cc1cccc3ccccc13)C2	14754281	NXHIKQOXDSTLKF-FQEVSTJZSA-N	402.542	3.913	30	50	HHEA	
O=C1/C(=N\Nc2ccccc2O)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	100506193	HNKZDRFDJUBUQR-ATJXCDBQSA-N	401.382	3.519	30	50	HHEA	
C#C[C@](C)(CC)NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc12	1423092	YXAQHTHKIAGXNN-HXUWFJFHSA-N	416.403	3.955	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccc(OC)c1	4736509	AVHDSRBUAAZUJK-UHFFFAOYSA-N	401.517	3.635	30	50	HHEA	
C=CCOc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC	4820943	LOVJFBDHGZOHAQ-MRXNPFEDSA-N	409.280	3.630	30	50	HHEA	
CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1	4917116	FSIRKMCLYFZIJB-HXUWFJFHSA-N	404.426	3.596	30	50	HHEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(O)c2)C2=C(CCCC2=O)N1	2064247	QPSLBEHWAYDYRU-QHCPKHFHSA-N	419.477	3.982	30	50	HHEA	
CCOC(=O)COc1cc(Br)c(/C=N/Nc2ccccc2)cc1OC	4646912	ZKGXGWRXSMXISW-RGVLZGJSSA-N	407.264	3.846	30	50	HHEA	
Ic1cccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c1	13475897	PNRNUKMYIMVYKS-GIJQJNRQSA-N	414.210	3.557	30	50	HHEA	
COCCc1noc([C@H]2CCCCN2C(=O)CC2=C(c3ccccc3)CCC2=O)n1	952987445	LBMAIHVUPPZPTO-LJQANCHMSA-N	409.486	3.519	30	50	HHEA	
Cc1ccc(/N=C2\S[C@@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1Cl	100820107	VZISYFZBEWZVPQ-GOTYSUTNSA-N	415.946	3.959	30	50	HHEA	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	71770138	NTEWNLYJODFHQS-OAFXAVLYSA-N	402.531	3.628	30	50	HHEA	
C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)c2ccc(C)o2)cc1	13108612	QKTMOEPWFXYVHM-UCQKPKSFSA-N	415.446	3.682	30	50	HHEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC	17092978	GUCVVXLQCXVZEN-NVXWUHKLSA-N	422.437	3.616	30	50	HHEA	
N#Cc1ccccc1COc1ccc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	239174196	PMMUZWPMXGIBDA-MRIDXKINSA-N	423.472	3.524	30	50	HHEA	
COc1cccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)c1	6007293	KNVOOPRBXJQFTQ-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
O=C(NCC#CCNC(=O)C1(C(F)F)CCCCC1)C1(C(F)F)CCCCC1	2325700621	BJOSYHKEWBEJNB-UHFFFAOYSA-N	404.448	3.653	30	50	HHEA	
CCn1ncc(Cl)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2	2776258	MNPWFPPGYQOSFW-UHFFFAOYSA-N	407.952	3.885	30	50	HHEA	
COc1ccccc1CCN1CCC(CN(C)Cc2ccc(C#CCCO)cc2)CC1	11874162	SUAHVKSAGHOLCD-UHFFFAOYSA-N	420.597	3.816	30	50	HHEA	
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	38141431	QZHDEAJFRJCDMF-UHFFFAOYSA-N	400.112	3.571	30	50	HHEA	biogenic,in-man
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2cccc(O)c2)C1=O	4688340	KHULRQCVCGHDIG-WJDWOHSUSA-N	412.423	3.844	30	50	HHEA	
COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1OC	11840546	XCODPQLIKBLGHC-JOCHJYFZSA-N	407.510	3.533	30	50	HHEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	96287850	SPBCRMDLNNKOAQ-FQEVSTJZSA-N	412.442	3.754	30	50	HHEA	
COc1ccc([C@@H]2O[C@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1OC	253471032	KOXABGYGDJAISI-OALUTQOASA-N	423.259	3.806	30	50	HHEA	
COC(=O)c1c(NC(=O)c2ccc(NC(=O)CC#N)cc2)sc2c1CCCCC2	2080317935	KWIRLENVTXXBGV-UHFFFAOYSA-N	411.483	3.908	30	50	HHEA	
C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1	1127889	CNGFUDZJROHLLE-KRWDZBQOSA-N	401.825	3.831	30	50	HHEA	
N#Cc1cccc(CN2C(=O)CC[C@@H]2C(=O)NCCc2cc(Cl)cc(Cl)c2)c1	473586161	HIPRDMLMTTUBOF-LJQANCHMSA-N	416.308	3.715	30	50	HHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(CCC(C)C)CC2)C1=O	12134769	BGUMFLCXYMJOKC-VWLOTQADSA-N	409.574	3.691	30	50	HHEA	
OCCC#Cc1ccc(CN[C@@H]2CCCN(c3ccc(C(F)(F)F)cn3)C2)cc1	12713259	OOFJDSZARPYKBO-HXUWFJFHSA-N	403.448	3.593	30	50	HHEA	
COCCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1ccccc1	18144663	UENRRRQRFSOOAC-ZABCRHKISA-N	411.527	3.910	30	50	HHEA	
CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OC(C)C	684791	HHNNIWRUFRAQBV-WUXMJOGZSA-N	415.227	3.793	30	50	HHEA	
N#Cc1c(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)sc2c1CCCCC2	2781222	GQGHZAHHUCBTEW-UHFFFAOYSA-N	411.443	3.887	30	50	HHEA	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1	253390239	PMMUZWPMXGIBDA-IYFDCVLPSA-N	423.472	3.524	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccn1	6726216	LIAPOIBDTNMUBP-UHFFFAOYSA-N	415.906	3.919	30	50	HHEA	
CCCCCCCCCOCn1c(=N)n(CCN2CCOCC2)c2ccccc21	100480682	YOCMGJBPZNCHQW-UHFFFAOYSA-N	402.583	3.979	30	50	HHEA	
CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1	2757859	CDNVJYOSZIWMKM-NRFANRHFSA-N	413.514	3.964	30	50	HHEA	
CCCCc1ccc(N/N=C(\C(C)=O)C(=O)Nc2ccc(NC(C)=O)cc2OC)cc1	100164438	PEYYUWSNWURRED-HPNDGRJYSA-N	424.501	3.992	30	50	HHEA	aggregator
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)ccc1O	5445631	QCDYLNIOAOLICA-FQEVSTJZSA-N	402.406	3.579	30	50	HHEA	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	2908228	BTYMICVOIFACAE-LFIBNONCSA-N	412.829	3.580	30	50	HHEA	
C#CCCC1(CCNC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)N=N1	2325893563	FFNAQBPHWQMMFI-MRXNPFEDSA-N	407.301	3.680	30	50	HHEA	
COc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@@H](C)CC4)C2=O)cc1	778168	WCECIMGLNDZTIE-ORAYPTAESA-N	407.495	3.511	30	50	HHEA	
CCCn1ccnc1C(F)(F)C(=O)N1CSC[C@H]1C(O)=Nc1cccc(F)c1	328594514	PSWUOMQBUQLENB-AWEZNQCLSA-N	412.437	3.714	30	50	HHEA	
COc1ccc(OCC2CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)CC2)cc1	1506397337	QEUCGHSSFOKVIT-UHFFFAOYSA-N	407.510	3.749	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1[N+](=O)[O-]	12385071	FFCUXHPVMCBGKC-FOPRYUNUSA-N	407.426	3.826	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	17092970	UWCXIADOTLPVGD-DOTOQJQBSA-N	422.437	3.616	30	50	HHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC	19770480	WBTYEFXDTNTMAF-HXUWFJFHSA-N	401.528	3.959	30	50	HHEA	
CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1	1124384	FSIRKMCLYFZIJB-FQEVSTJZSA-N	404.426	3.596	30	50	HHEA	
Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(S)nnc1COc1ccccc1	6008333	GYNZENQYLKZQRH-LPYMAVHISA-N	404.499	3.831	30	50	HHEA	
N#Cc1cc(Oc2ccc(NC(=O)N[C@@H]3CCO[C@H]3c3cccnc3)cc2)ccn1	1875329744	HCGVNAJNVZJQDQ-RTWAWAEBSA-N	401.426	3.792	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)cc1	4986733	LOZVIRKBVFJOFX-YJBOKZPZSA-N	407.466	3.717	30	50	HHEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1	18066134	UASKGFKQDIRLFQ-OAQYLSRUSA-N	418.453	3.905	30	50	HHEA	
C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1	721923	FSEUCZSIOZMMNV-UHFFFAOYSA-N	417.538	3.945	30	50	HHEA	
COc1ccc(/C=N/n2c(S)nnc2-c2cccc(Cl)c2)c(OC)c1OC	6005783	NNUZJKTVMVTZOT-KEBDBYFISA-N	404.879	3.795	30	50	HHEA	
N#CCc1ccc(NC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)cc1	12429179	KNZQFOGQKWXLIT-UHFFFAOYSA-N	424.309	3.752	30	50	HHEA	
COc1ccc(OCc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)o2)cc1	17092452	CCGLGRYGPBNUHF-CIAFOILYSA-N	420.874	3.833	30	50	HHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1	19957440	IJUNCZPGOUTMKF-HXUWFJFHSA-N	412.486	3.517	30	50	HHEA	
C#CCCC1(CCC(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)[C@H]3CCCC[C@H]32)N=N1	2325895064	XRRLNFOMYQYXMO-SQNIBIBYSA-N	402.539	3.884	30	50	HHEA	
C=CCOc1ccccc1[C@H]1C(C(=O)OCC)=C(c2ccccc2)Nc2ncnn21	2842057	HUQWUFUIROENOR-NRFANRHFSA-N	402.454	3.832	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCC[C@@H](c3n[nH]cc3NC(=O)C3CCCC3)C2)N=N1	2325886129	UEARPFQZHVXCDM-QGZVFWFLSA-N	410.522	3.600	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1OC	4987347	LEELOHNCMSMVFA-RDJZCZTQSA-N	407.466	3.717	30	50	HHEA	
C[C@H](/N=C(/O)CSCC(=O)N1CCCCC1)c1ccc(N2CCCN=C2O)cc1	328594039	KISMOMNGBQTUCW-INIZCTEOSA-N	418.563	3.574	30	50	HHEA	
O=[N+]([O-])c1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)o2)cc1	1217045	PERWBISHJRHRBQ-YBFXNURJSA-N	405.819	3.821	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1F	19938551	UANQZRPTUDPMQV-SFHVURJKSA-N	402.491	3.807	30	50	HHEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(OC)c2OC)c1	5408633	ZPRDPWQASZZYFJ-CIAFOILYSA-N	414.487	3.914	30	50	HHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	20057406	VQFPVNFMNZPYBV-JOCHJYFZSA-N	422.525	3.924	30	50	HHEA	
C=CCc1ccc(OC[C@H](O)CN2CCN(c3cccc(Cl)c3)CC2)c(OC)c1	20109714	OEGKTRNDILCQCD-OAQYLSRUSA-N	416.949	3.639	30	50	HHEA	
COC(=O)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1	95351747	GUXKOCUKGJWDBU-LJQANCHMSA-N	415.449	3.929	30	50	HHEA	
C#Cc1ccc(CN2CCC(Oc3cc(OC)ccc3C(=O)N3CCCC3)CC2)cc1	14969066	SSWPWAOJDKBFQJ-UHFFFAOYSA-N	418.537	3.956	30	50	HHEA	
CN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@@H]1CCCN(CCc2ccccc2)C1	15063444	PCXHMUYZSZBHMS-XMMPIXPASA-N	404.554	3.588	30	50	HHEA	
Cc1c(C#N)c(NC(=O)CN2c3ccccc3CC[C@H]2C)n(C[C@H]2CCCO2)c1C	241644527	PRMPYDXAKVGHSO-OXQOHEQNSA-N	406.530	3.935	30	50	HHEA	
CC(C)(C)c1nc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3F)c2)no1	328606633	SFEYHJOMSOWFNE-KBXCAEBGSA-N	413.453	3.926	30	50	HHEA	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2nc3ccccc3s2)c(OC)c1	6563173	TTXSEWKVPTUVLG-SFHVURJKSA-N	410.451	3.803	30	50	HHEA	
COc1cccc(N/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)c1	18322636	ATZSSNGNEOYZJZ-FLFQWRMESA-N	415.409	3.822	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc2c(cc1Cl)OCO2	797841	XSXOXRUQLHIOMC-SFHVURJKSA-N	409.825	3.810	30	50	HHEA	
Cc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)CCC2)cc1	1844843	DBCZPSPFUJJRSK-UHFFFAOYSA-N	424.540	3.585	30	50	HHEA	
C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@H](C)C3)nc2c1=O	72473536	HQQKXWPPQBKLQZ-HNNXBMFYSA-N	410.905	3.875	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1	95393469	OPIUQFIMTHKVSE-OAQYLSRUSA-N	401.466	3.860	30	50	HHEA	
CCCOc1ccc(/C=N/N2[C@@H](S)NN[C@H]2c2cccc(OC(C)C)c2)cc1	19171157	QMVXGVUETPCMCR-WHOFGVDJSA-N	400.548	3.919	30	50	HHEA	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	252320852	XHPVOVSMENZZPI-UGIZADJASA-N	414.417	3.802	30	50	HHEA	
C=CCc1ccccc1C(=O)N1CC[C@@H](CNC(=O)CCC(=O)c2cccs2)C1	2325826301	XGRUAAPONVVAOU-KRWDZBQOSA-N	410.539	3.718	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	17180743	UDWKVKCJCSUAGW-INIZCTEOSA-N	422.422	3.538	30	50	HHEA	
Cc1cc2nccc(NC(=O)C3(C)CCN(c4ccc(Cl)cc4C#N)CC3)n2n1	1301449831	PEPNMIAEKZBJMI-UHFFFAOYSA-N	408.893	3.808	30	50	HHEA	
COc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cccc(C#N)n4)C3)[C@@H]3CCCCN23)c1	2356144722	JWWOKXNPXNYMTP-SHBJFUFKSA-N	402.542	3.884	30	50	HHEA	
O=S(=O)(NCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(Cl)cc1	3181783	RDQUAELJFLZZPP-UHFFFAOYSA-N	405.694	3.789	30	50	HHEA	
O=[N+]([O-])c1cccc(/C=N\c2cccc(/N=C\c3cccc([N+](=O)[O-])c3O)n2)c1O	4558591	QFKWIYWPKZFNEG-JTMCVSSMSA-N	407.342	3.810	30	50	HHEA	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1	6858809	SJEVFYCYKVMOAV-DEDYPNTBSA-N	420.490	3.990	30	50	HHEA	
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	20028823	HYPUTOJLNCCZPD-FQEVSTJZSA-N	414.933	3.803	30	50	HHEA	
Cc1c(C#N)c(NC(=O)CN2c3ccccc3CC[C@@H]2C)n(C[C@H]2CCCO2)c1C	226532673	PRMPYDXAKVGHSO-OXJNMPFZSA-N	406.530	3.935	30	50	HHEA	
COc1ccc(-c2nnc(S)n2N=Cc2c(C)nn(-c3ccccc3)c2C)cc1	244794712	QSAWSDZHSJVGOO-UHFFFAOYSA-N	404.499	3.927	30	50	HHEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(Cl)cc1	721210	HIMZXLAHVUSIII-HNNXBMFYSA-N	407.651	3.987	30	50	HHEA	
N/C(=N\OC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1	16320062	SSCNGDPQPIZKJC-UHFFFAOYSA-N	418.620	3.798	30	50	HHEA	
C=CCn1c(NC(C)=O)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21	636140	MMXQCSAJVCDRIL-UHFFFAOYSA-N	406.467	3.562	30	50	HHEA	
N#Cc1ccc(N2CCC(C(=O)Nc3ccc(F)cc3OCC(F)F)CC2)nc1	1875256403	RJJIKSQWTFVZRG-UHFFFAOYSA-N	404.392	3.591	30	50	HHEA	
Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1	2361076	LBVZZSIYJLGNTR-HXUWFJFHSA-N	406.511	3.967	30	50	HHEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1	4210322	DORPAQOXTIAERR-DVKBPIKUSA-N	420.490	3.926	30	50	HHEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3OC)nc21	796579	XPXZIUBCLHZLPV-UHFFFAOYSA-N	405.483	3.905	30	50	HHEA	
COc1cc(/C=N/NC(N)=S)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	1065126	KNESRXNQXJICEB-ODCIPOBUSA-N	414.365	3.582	30	50	HHEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1	5094473	PGLPBAQPWCPXMP-QFIPXVFZSA-N	417.465	3.725	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1ccccc1	95393849	FFCRHUMGJFNTAL-HXUWFJFHSA-N	405.429	3.691	30	50	HHEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1	229929515	DSLONOBPASJHBV-GFXPAPFISA-N	405.410	3.694	30	50	HHEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccncc3)CC(=O)O4)C2=O)cc1O	253401006	FHZXATUUDNOSEN-IWEBCOIVSA-N	415.401	3.853	30	50	HHEA	biogenic
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)OC(C)(C)C)C[C@@H]2CCCC[C@@H]21	1875305922	MTVZXZWOLPNRDJ-MHORFTMASA-N	422.566	3.957	30	50	HHEA	
COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC	9491215	SRLLREUJIHWJIZ-UHFFFAOYSA-N	421.413	3.641	30	50	HHEA	
CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1	97950733	VWMHNWKSNXKBDZ-UHFFFAOYSA-N	400.548	3.729	30	50	HHEA	
CCc1nc(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c(C#N)cc1C	803750	VXICEDNIXASOFW-UHFFFAOYSA-N	411.527	3.518	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)cc1OC	12385049	JWJXLFHPQPNNPD-XOJPMGEXSA-N	422.481	3.935	30	50	HHEA	
C=CCn1c(CN(C)Cc2cc(OC)c3c(c2)OCO3)nnc1SCC(=C)Cl	55182505	ZDRJGCKANBWITG-UHFFFAOYSA-N	422.938	3.678	30	50	HHEA	
Cc1ccc(S(=O)(=O)NN=C2C[C@H]3C[C@@H](O[C@@H]4CCCCO4)[C@H]2CC3(C)C)cc1	257358816	WPVMQDGRXBVRGJ-XIGKFDRGSA-N	420.575	3.997	30	50	HHEA	
C=CCN1C[C@H](C(=O)N(C)CCCN2c3ccccc3CCc3ccccc32)CC1=O	952961204	XKFNDMMZMDKXGB-JOCHJYFZSA-N	417.553	3.806	30	50	HHEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)o1	13131063	LCROQSJMLFHUPT-YJBOKZPZSA-N	401.846	3.999	30	50	HHEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NC1CCCCCCC1)C2	14541599	QWXBFUZBRUYRGM-LJQANCHMSA-N	416.635	3.818	30	50	HHEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1	19582234	NXPHRSLOUJZYAJ-KRWDZBQOSA-N	404.919	3.932	30	50	HHEA	
N#Cc1c(NC(=S)NC(=O)c2cncc(Br)c2)sc2c1CCCC2	1179711	ALWKZKZUQNCFFP-UHFFFAOYSA-N	421.345	3.783	30	50	HHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(F)c1	2775732	FNYBYZZOKIJZKD-HXUWFJFHSA-N	405.441	3.903	30	50	HHEA	
CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	9110646	OJHGMONPRGFOCK-HNNXBMFYSA-N	417.215	3.565	30	50	HHEA	
C=CCC1(CC=C)CCCN1Cc1cnc(S(=O)(=O)CCC)n1C[C@H]1CCCO1	15070888	DFXSNBGKWPFIMF-HXUWFJFHSA-N	421.607	3.733	30	50	HHEA	
C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1	4704172	DLEBNXDKJMMQTA-QGZVFWFLSA-N	401.825	3.831	30	50	HHEA	
COc1cc(/C=N/n2c(S)nnc2-c2ccccc2Cl)ccc1OC(C)=O	5830051	BHZUVAQSXCOSCC-KEBDBYFISA-N	402.863	3.703	30	50	HHEA	
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC)c1	4914146	BTYUXGDRFAQNFD-RDTXWAMCSA-N	407.466	3.717	30	50	HHEA	
CCOc1ccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1	5959245	VJMFBEIBOCTEGU-CIAFOILYSA-N	414.487	3.914	30	50	HHEA	
Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(c4cccc(C#N)n4)CC3)cc2)n1	95499921	JUYNHFWOJPEQEN-UHFFFAOYSA-N	400.486	3.611	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)cc1	4986751	IKAXMMKNSKDALU-FUHWJXTLSA-N	407.466	3.717	30	50	HHEA	
C/C(=N\NC1=NC(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccc(F)cc1	5101350	ZYQDQBKPGCZPQD-MJDKSPQASA-N	412.490	3.783	30	50	HHEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)o1	19956438	KZYCYAALAPERGD-HXUWFJFHSA-N	412.486	3.515	30	50	HHEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(C)C)cc1	20101299	KVQNRFWSJNKVBP-QFIPXVFZSA-N	422.525	3.706	30	50	HHEA	
C=CC(=O)N1C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1	31872178	GFARQYQBWJLZMW-MJZABRMRSA-N	419.393	3.567	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1ccncc1	10677439	QXEPMUWJOYCZGF-UHFFFAOYSA-N	417.441	3.858	30	50	HHEA	
O=C(C#Cc1ccccc1)N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1	55167232	VQSKVOMVSVHBHC-HSZRJFAPSA-N	407.945	3.505	30	50	HHEA	
C/C(=N\OCC(=O)Nc1cn(C)nc1C(F)F)c1ccc(Br)s1	1875308392	CZQKKBNBDANRBU-FBCYGCLPSA-N	407.240	3.561	30	50	HHEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nn32)c(OC)c1	4716074	CBFWWQCWCPJSDF-QGZVFWFLSA-N	400.504	3.675	30	50	HHEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1	4987378	AOVIDPDUXIGEFK-WMZOPIPTSA-N	405.450	3.818	30	50	HHEA	
C#CCCC1(CCC(=O)NC2[C@H]3CCC[C@H]2CC(NC(=O)OC(C)(C)C)C3)N=N1	2325894914	XTLPYWWDIOGQBA-XNYRCJLNSA-N	402.539	3.930	30	50	HHEA	
N#Cc1cccnc1NCc1cccc(C(=O)N[C@H]2c3ccccc3CC[C@H]2CO)c1	170611726	VWFWXZRKTPIDAS-JTHBVZDNSA-N	412.493	3.591	30	50	HHEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)CNC4=O)n2)cc1OC	2325899058	LNGFADRJKNGMDE-MRXNPFEDSA-N	419.462	3.561	30	50	HHEA	
C=CCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(OCCCC)cc1	4755763	UIGIQZQELUZHPH-LTGZKZEYSA-N	423.469	3.847	30	50	HHEA	
C#CCCC1(CCC(=O)N(Cc2ncc(-c3ccc4c(c3)OCO4)[nH]2)C(C)C)N=N1	2325886052	FCVYSPNDUUSTKC-UHFFFAOYSA-N	407.474	3.898	30	50	HHEA	
C=CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc([N+](=O)[O-])cc1	6192747	ZYJBHCMYNMCYED-HNNXBMFYSA-N	410.455	3.521	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C	33936460	JCPUYIVWTASPNE-LXGCGDOSSA-N	411.498	3.561	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(F)cc1	18010492	BDWJQMMVAFVPLI-HXUWFJFHSA-N	413.445	3.758	30	50	HHEA	
C=CCN1C(=O)c2ccc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)cc2C1=O	2325822594	DCPXEFNBKIWEEX-UHFFFAOYSA-N	424.884	3.806	30	50	HHEA	
CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C(C)=C1C(C)=O	2869510	SJTJDZQQJZJUIE-HXUWFJFHSA-N	410.436	3.542	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1)c1ccc(Cl)cc1	5814197	NPCULPNZQCNGDE-LJQANCHMSA-N	405.841	3.909	30	50	HHEA	
CN(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1	8743920	ALWWPIJQBBEARY-HXUWFJFHSA-N	419.506	3.988	30	50	HHEA	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccco3)ccc2O1	13067915	CUUFOTMEBFJSFD-SZNDQCEHSA-N	416.433	3.777	30	50	HHEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1	19770428	AQOKXQBSCRJRNZ-UTKZUKDTSA-N	411.498	3.718	30	50	HHEA	biogenic
COCCn1cc([C@H]2OCC[C@@H]2C(O)=Nc2nc3c(C)c(F)ccc3s2)cn1	328604643	KMRMZJQCBDGDSC-SUMWQHHRSA-N	404.467	3.953	30	50	HHEA	
CC(=O)N=C1C=CC2=S=C(C=CC=CC=CN(C)c3ccccc3)N(CCO)C2=C1	1857666249	HHZCODWNTFBDNJ-UHFFFAOYSA-N	419.550	3.534	30	50	HHEA	
CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)c(Cl)cc1Cl	1425750	JDNSEARGGBMAEM-UHFFFAOYSA-N	412.298	3.562	30	50	HHEA	
C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OCC)cc3)N=C2C)cc1OC	4575843	QRCZXNQSUWPNAX-ZHZULCJRSA-N	418.449	3.690	30	50	HHEA	
O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1	101642931	WREMEDARWKIYJK-KOLCDFICSA-N	416.268	3.979	30	50	HHEA	biogenic,in-vitro
COC(=O)c1cccc2c(B3OC(C)(C)C(C)(C)O3)cn(C(=O)OC(C)(C)C)c12	169746310	RHAYTFMMPLYQOL-UHFFFAOYSA-N	401.268	3.510	30	50	HHEA	in-vitro
COc1ccc([C@@H](C#N)N2CCN(C(=O)c3cc4ccccc4cc3OC)CC2)cc1	1875390598	WOGADSQICJZEQR-HSZRJFAPSA-N	415.493	3.880	30	50	HHEA	
CC1(C)C=C2C(=C(O)C[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)C2(C#N)C#N)C(=O)C1	22034807	HPZUCCSFDZYCEE-LBPRGKRZSA-N	407.382	3.582	30	50	HHEA	
CC(C)CN1C(=O)[C@@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1C#N	1875253789	PJNJVCNOZDHNHR-HZYJKNPPSA-N	420.538	3.852	30	50	HHEA	
N#Cc1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)cc1OC(F)F	1454294	TVRUFAUONUAUNW-UHFFFAOYSA-N	406.433	3.818	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccc(Cl)cc2c1=O	19781815	GYIXNBCVNMWGLQ-IBGZPJMESA-N	413.857	3.977	30	50	HHEA	biogenic
CCCc1ncc(N=C(O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)cn1	328589340	ZUDYQNNTCXFMAZ-UHFFFAOYSA-N	410.927	3.749	30	50	HHEA	
COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(C(=O)c2csc3ccccc23)C1	328603539	GJRDRGORFUODOK-AWEZNQCLSA-N	412.515	3.595	30	50	HHEA	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccnc3)ccc2O1	5931761	PLEJOFOVDWGRHB-QKKBWIMNSA-N	416.433	3.777	30	50	HHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1	22135353	ZGTQLTSVTUQRRV-FQEVSTJZSA-N	409.438	3.528	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2nc3c(s2)C[C@@H](NC(=O)OC(C)(C)C)CC3)N=N1	2325894699	IUKJZMHRFVCOSX-ZDUSSCGKSA-N	417.535	3.819	30	50	HHEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)/C(F)=C/c3ccccc3)CC2)C1=O	12162795	DURQWLKWFMTTKH-QNCNLXEUSA-N	413.493	3.512	30	50	HHEA	
COc1ccc(CCC(=O)N2CCC[C@@H](COc3ccc(C#N)cc3OC)C2)cc1O	1857736386	RPORRIQDLXNZMJ-LJQANCHMSA-N	424.497	3.531	30	50	HHEA	
COc1ccc(-c2nc(C#N)c(N3CCN(c4ccccc4F)CC3)o2)cc1OC	1857799486	GKKADPKWWJRWML-UHFFFAOYSA-N	408.433	3.696	30	50	HHEA	
C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)NC1=S	16138345	CGRMEMHDYZZUCJ-UVTDQMKNSA-N	417.284	3.522	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCN(C(=O)c3cccc(Cl)c3Cl)CC2)N=N1	2325894915	XXYGKDXNRDBHGA-UHFFFAOYSA-N	407.301	3.634	30	50	HHEA	
Clc1cccc(Cl)c1/C=N/N=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2	252320867	ZQMXHSKYAOZKFQ-JMYUIGNUSA-N	414.340	3.622	30	50	HHEA	
COc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(OC)cc2OC)c1	6007339	SGHCWBAKXPMQBM-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
Cc1cc(C#N)ccc1NC1CCC(OC(=O)[C@H]2CCCN2C(=O)C(F)(F)F)CC1	225390919	SVGCLGHEPJZEFV-LEOMRAHMSA-N	423.435	3.686	30	50	HHEA	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(OC(C)C)c1	245227767	OUVHIBISADZTJG-PXFYKNCSSA-N	408.498	3.648	30	50	HHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1	35403790	RDLJZNUMTRHEIM-GNCOGERQSA-N	415.486	3.543	30	50	HHEA	
C=CCC(O)(CC=C)CNCc1ccccc1OC[C@@H](O)CN(C)C1CCCCC1	12020342	KSTNGLZDSDDAAK-QHCPKHFHSA-N	416.606	3.664	30	50	HHEA	
N#CC1(C(=O)N2CC[C@@](c3nc(-c4cccc(F)c4)no3)(C(F)(F)F)C2)CCC1	952892941	KGLZERCEUKMHDY-GOSISDBHSA-N	408.355	3.602	30	50	HHEA	
N#Cc1ccc(N2CCC(S(=O)(=O)c3ccccc3)CC2)cc1Br	1875309015	MOLYSOQMKYIOGT-UHFFFAOYSA-N	405.317	3.763	30	50	HHEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(C)s1	792594	SQELANIHQTYYDQ-AWEZNQCLSA-N	412.305	3.673	30	50	HHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1	2775721	LKHKXNKARBLAEW-HXUWFJFHSA-N	401.528	3.956	30	50	HHEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1	13571261	WBBQEUBJEMDAIG-MRXNPFEDSA-N	409.269	3.726	30	50	HHEA	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC	15012446	DEIFEVBHWAIESX-AQTBWJFISA-N	406.438	3.625	30	50	HHEA	
CC(C)(C)c1ccc(OCC(=O)ONC(=N)c2ccncc2)c(Br)c1	5059415	VZLJOEDLERVUGI-UHFFFAOYSA-N	406.280	3.594	30	50	HHEA	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC)cc2OCC)C1=O	15012850	KBXGGTXXYYZBSE-OQLLNIDSSA-N	410.289	3.916	30	50	HHEA	
CCCN1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)CC1	20568801	KQIHDXNQFFHYTF-INIZCTEOSA-N	402.608	3.737	30	50	HHEA	
CCNc1ncc(-c2cc(C(=O)N3CCC[C@H](C#N)C3)c3cc(F)ccc3n2)cn1	63885230	JIEXUWGYSOUQRB-CQSZACIVSA-N	404.449	3.638	30	50	HHEA	
CC(C)(C)OC(=O)n1nc(B2OC(C)(C)C(C)(C)O2)c2cc(Br)ccc21	216705340	MKYBEWPKTLNGOU-UHFFFAOYSA-N	423.116	3.881	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1OC	4475761	SEGOXCWUHNJFPU-NRFANRHFSA-N	416.433	3.882	30	50	HHEA	
C=CCN(Cc1cccc(-c2nc([C@H]3CCCO3)cc(=O)[nH]2)c1)Cc1ccccn1	23192330	ASDCKZWRYAGFPX-JOCHJYFZSA-N	402.498	3.872	30	50	HHEA	
Cc1c(S(=O)(=O)NCCCn2ccnc2C(C)C)sc2ccc(C#N)cc12	670447998	IYLTZFFUCASOGL-UHFFFAOYSA-N	402.545	3.770	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(Cl)c2)cc1	5118797	RLNDBDMYFKDUIM-IBGZPJMESA-N	415.873	3.963	30	50	HHEA	
C=CCN(CC=C)C(=O)[C@@H]1CCCN(C2CCN(C3Cc4ccccc4C3)CC2)C1	12744956	CSQSCMRWJXYBEE-HSZRJFAPSA-N	407.602	3.531	30	50	HHEA	
N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)sc2c1CCC2	11905617	OUPPGQHVASIUIQ-UHFFFAOYSA-N	408.508	3.590	30	50	HHEA	
Cc1cc2c(cc1C)[C@]1(CCO2)C[C@H]1C(O)=Nc1cc(S(N)(=O)=O)cc(C)c1C	328606229	QTRLPRIQLATICU-AVRDEDQJSA-N	414.527	3.896	30	50	HHEA	
CC1(C)C(=O)Nc2ccc(C(=O)/C=C/c3c[nH]nc3-c3ccc4c(c3)OCO4)cc21	759122234	VCBMDQMKXHUYHV-QPJJXVBHSA-N	401.422	3.931	30	50	HHEA	
CCOc1cccc(/C=N/n2c(-c3ccc(OC)c(OC)c3)n[nH]c2=S)c1O	4311821	ROHICPUNISYACS-RGVLZGJSSA-N	400.460	3.611	30	50	HHEA	
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(O)cc2)C1=O	4321369	KKNBBDJQRWJSGG-WJDWOHSUSA-N	412.423	3.844	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C	20029052	JCPUYIVWTASPNE-BOUXLOLZSA-N	411.498	3.561	30	50	HHEA	
C/C(O)=N/C[C@@H]1CCn2ncc(/C(O)=N/[C@H](C)c3noc(-c4ccccc4)n3)c2C1	328604050	IGAGMZBWNKOUJZ-UKRRQHHQSA-N	408.462	3.538	30	50	HHEA	
COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccc(C#N)cc1	2790373	CRAJLKBREADAAO-AUEPDCJTSA-N	415.425	3.846	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C)cc1	4766214	UIAZTPBQJGAPJM-ADLFWFRXSA-N	411.498	3.560	30	50	HHEA	
Cc1cccc(NC(=O)C[C@H]2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)c1C	5648217	DRAAUEIFBIMKDH-KHKYUJEISA-N	420.538	3.960	30	50	HHEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2F)s1	4427697	MYOQEGNZTKUOQK-AWEZNQCLSA-N	401.444	3.830	30	50	HHEA	
CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1	4987379	AOVIDPDUXIGEFK-SJLPKXTDSA-N	405.450	3.818	30	50	HHEA	
C=C(Cl)CSc1nnc(CNC(=O)c2ccoc2)n1-c1ccc(OC)cc1	12217609	HWCXZKQHQVCNRP-UHFFFAOYSA-N	404.879	3.644	30	50	HHEA	
C=CCN(CC=C)Cc1ccc(OC)c(OC[C@H](O)CN(C)Cc2ccccc2)c1	12302587	HLXVLYHLDJSRDJ-HSZRJFAPSA-N	410.558	3.741	30	50	HHEA	
CN1C(=O)/C(=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)c2ccccc21	17201401	VOBGBBSSXYFUQP-PFONDFGASA-N	414.284	3.687	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1C	19972569	JUCGVMAFKNFEBV-QFIPXVFZSA-N	422.525	3.842	30	50	HHEA	
O=C(Nc1ccc(NC(=O)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)F	68572427	ZGZDNMVIMXXSKY-UHFFFAOYSA-N	400.172	3.959	30	50	HHEA	biogenic
CCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	256427569	GPNHMOZDMYNCPO-YFBYECNKSA-N	402.531	3.772	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)cc1	4766212	UIAZTPBQJGAPJM-DCPHZVHLSA-N	411.498	3.560	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(F)cc1	4717923	QYLGFGXBFNFZNH-FGSXEWAUSA-N	407.441	3.619	30	50	HHEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C[C@@H](C)[C@]4(O)C(C)=O)[C@H]3C[C@@H]3O[C@@]32C1	257359401	ZZEABJWXAVDRKW-GCJRZTLWSA-N	404.547	3.658	30	50	HHEA	
CCCOc1ccc(/C=N/N2[C@H](S)NN[C@H]2c2cccc(OC(C)C)c2)cc1	257346743	QMVXGVUETPCMCR-SMCFQVJDSA-N	400.548	3.919	30	50	HHEA	
N#Cc1ccc(N(C2CC2)S(=O)(=O)c2ccc(NC(=O)c3ccncc3)cc2)cc1	170609181	NUIPRMUJDPFJOG-UHFFFAOYSA-N	418.478	3.563	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)cc2)cc1	13208334	PLRGVMAETXLRHB-IBGZPJMESA-N	415.873	3.963	30	50	HHEA	
CCCCc1c(C)nc(N/N=C(/C)c2ccc(I)cc2)[nH]c1=O	13548622	QBKKNKYXHLWFQY-NHDPSOOVSA-N	424.286	3.862	30	50	HHEA	
C=CCCCC(=O)NC(C)(C)CNC(=O)[C@@]1(CC=C)CCCN1C(=O)OC(C)(C)C	1875295445	YHZZFYVMNNFMJO-HSZRJFAPSA-N	421.582	3.700	30	50	HHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1	2775720	LKHKXNKARBLAEW-FQEVSTJZSA-N	401.528	3.956	30	50	HHEA	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(Br)c2)cc1	8566184	YHJCVNLDTZDQRV-QGZVFWFLSA-N	402.244	3.947	30	50	HHEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1	8762915	VRJVYMLHEQCHKU-UHFFFAOYSA-N	419.510	3.592	30	50	HHEA	
CCOc1cc(/C=N/n2cnnc2)cc(Br)c1OCc1ccccc1	1185688	JJSFPUIJDYZJBZ-LSHDLFTRSA-N	401.264	3.901	30	50	HHEA	
O=S(=O)(N/N=C/c1ccccc1C(F)(F)F)c1ccc(Br)cc1	1218486	LCIUWVJDHRVPIM-DJKKODMXSA-N	407.211	3.780	30	50	HHEA	
C=CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)NC1=S	12343710	UBAPHXPJYNDKID-UVTDQMKNSA-N	406.385	3.778	30	50	HHEA	
C=CCn1nc(C(=O)NCc2ccccc2)c2c1CCN(Cc1ccc(F)c(F)c1)C2	14534953	DJSLAJHLXADMKA-UHFFFAOYSA-N	422.479	3.836	30	50	HHEA	
Cc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3C(F)(F)F)S2)o1	15768107	UHOLHKMPEYMFKB-DKNGMTOASA-N	424.404	3.557	30	50	HHEA	
O=[N+]([O-])c1c(Cl)cc(Cl)cc1/C(O)=N/C[C@H](O)COc1ccc(F)c(F)c1	328596326	GPEFVCBSLVFZTB-VIFPVBQESA-N	421.183	3.924	30	50	HHEA	
CN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccccc1	840029	QCRRZCQXLARHOL-UHFFFAOYSA-N	405.479	3.830	30	50	HHEA	
Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2cccs2)n(C[C@H]2CCCO2)c1C	239338634	KVXPNVMTKBSVNW-MJGOQNOKSA-N	412.559	3.993	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)ccc1OC	229944300	AZSRKVIHKAFTKV-JYYJXNPCSA-N	422.481	3.935	30	50	HHEA	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)S1)C(C)C	5101395	XMOOASVKWYVCOB-FCQRQVBFSA-N	401.319	3.942	30	50	HHEA	
Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)nc2n1	815233	HRUFOKUREVQWJG-MRVPVSSYSA-N	402.430	3.681	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc(OC)c1OC	921935	BIDQHUGMMJUTAS-LJQANCHMSA-N	405.450	3.835	30	50	HHEA	
COc1cc(/C=N/n2c(S)nnc2-c2cccc(Cl)c2)cc(OC)c1OC	6004470	FLECGHYHBVPMOL-KEBDBYFISA-N	404.879	3.795	30	50	HHEA	
C=CCN(CC=C)Cc1ccc(OC[C@H](O)CN(C)C2CCCCC2)c(OC)c1	12573571	AZPSJKYVKNPHAY-JOCHJYFZSA-N	402.579	3.873	30	50	HHEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1	212367643	PMYZCRNWPRKOLS-KDLAUNOPSA-N	410.514	3.509	30	50	HHEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2F)s1	4427695	MYOQEGNZTKUOQK-CQSZACIVSA-N	401.444	3.830	30	50	HHEA	
C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccccc1OC	4943668	ZEVBJDMINISCGK-UHFFFAOYSA-N	413.861	3.992	30	50	HHEA	
COCc1cc(C)nc(SCC(=O)Nc2nnc(-c3ccccc3)s2)c1C#N	8995978	RULAGRKXTCRBJI-UHFFFAOYSA-N	411.512	3.657	30	50	HHEA	
C[C@@H](C(=O)Nc1nccs1)n1ccc(-c2cccc(-c3nccnc3C#N)c2)n1	19335589	MLJMQDWPEUMEOV-ZDUSSCGKSA-N	401.455	3.535	30	50	HHEA	
O=C1/C(=N\Nc2ccc(O)cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	100005969	VXEXWIIFKNCUSL-ATJXCDBQSA-N	401.382	3.519	30	50	HHEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@@]21C	257358269	SNMKPDYDNGYYEM-GDPKUKTISA-N	400.515	3.548	30	50	HHEA	
C=C[C@H]1C[N@+]2(Cc3ccccc3)CCN1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	263620180	PQTWFOVCEJRZFG-DHWVSJRKSA-N	416.545	3.546	30	50	HHEA	
COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1	1245722	GDONTTSFVNDBKX-KEBDBYFISA-N	404.879	3.795	30	50	HHEA	
C=CCCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3ccccc3)cc2)CC1	14959756	WCILIPREZFWZTD-UHFFFAOYSA-N	406.526	3.995	30	50	HHEA	
CC(C)(C)NS(=O)(=O)C1(CNc2cc(Br)cc(F)c2C#N)CCC1	2325861500	RUNGUEZWZTVFCU-UHFFFAOYSA-N	418.332	3.512	30	50	HHEA	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc([N+](=O)[O-])cc1	51392074	YELAPRLPPBSBJO-UHFFFAOYSA-N	401.492	3.580	30	50	HHEA	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)C3=CC[C@]21C	71769800	UAVIQRCLRCDYPF-HHEBSPGTSA-N	400.515	3.548	30	50	HHEA	
C=CCOC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccccc1Br	16115046	PNHVRFIWNZFFRM-QGOAFFKASA-N	416.271	3.958	30	50	HHEA	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC	17094034	CQTFJMUISXHWHB-UHFFFAOYSA-N	424.526	3.803	30	50	HHEA	
CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9087201	IGAVFKWOUSMGQH-HNNXBMFYSA-N	417.215	3.565	30	50	HHEA	
CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)C#Cc2ccccc2)CC1	11662590	ABCOXXPLVFUQQQ-UHFFFAOYSA-N	405.494	3.679	30	50	HHEA	
O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=O	16115169	SCHYXLPKUTWRJI-QSEIOMAKSA-N	412.254	3.650	30	50	HHEA	
Cc1ccccc1N1C(=O)C[C@H](SC(=N)N/N=C/c2ccc(Cl)cc2)C1=O	100331442	INBQTTGXTNTEKQ-RSFOSLOZSA-N	400.891	3.572	30	50	HHEA	
COC(OC)=C(CO)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253500031	UGMWRFLQZPETPD-XENFWXCCSA-N	404.547	3.554	30	50	HHEA	biogenic
COc1cc(F)cc2sc(N=C(O)[C@H]3COCCN3C(=O)OC(C)(C)C)nc12	328594068	NMULXKLYPOPNRF-LLVKDONJSA-N	411.455	3.668	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2c(C)cnn2[C@@H]2CCN(Cc3ccccc3)C2)N=N1	2325894676	HLCZTCSZUBDGCD-HXUWFJFHSA-N	404.518	3.933	30	50	HHEA	
CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(C#N)cc4F)c3)nn12	5050299	PRZVXSGJLQWMNP-UHFFFAOYSA-N	406.446	3.987	30	50	HHEA	
C=CCSc1nnc([C@H]2CCCN(Cc3cc4c(cc3Cl)OCO4)C2)n1C	20109458	XXICHSMVIDDYPE-ZDUSSCGKSA-N	406.939	3.855	30	50	HHEA	
CC(=O)Nc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2C)cc1	13550116	GIRVJPHSYRCRAA-PLRJNAJWSA-N	418.482	3.959	30	50	HHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1	20029440	BPWZHFAPXHXPFW-OAQYLSRUSA-N	423.465	3.837	30	50	HHEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)c([N+](=O)[O-])c1	100175675	OQQJZGLUIDSANQ-VERHTMNUSA-N	405.410	3.694	30	50	HHEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)cc1	4986749	IKAXMMKNSKDALU-SJLPKXTDSA-N	407.466	3.717	30	50	HHEA	
COc1ccc(CCN2CCC(CN(C)Cc3ccc(C#CCCO)cc3)CC2)cc1	12204231	LOFRQWDSVMMGKH-UHFFFAOYSA-N	420.597	3.816	30	50	HHEA	
N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1	230034490	KJIUIWMPLJPAED-BDTNDASRSA-N	413.408	3.748	30	50	HHEA	
C[C@@H](Oc1ccc2ccccc2c1)C(O)=NN=C(O)C(C)(C)S(=O)(=O)C1CC1	328590346	PUXUJBYXDSFIIG-CYBMUJFWSA-N	404.488	3.791	30	50	HHEA	
Cc1cc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)cc(C)c1Br	4845041	UFVQFGZGSRYXOE-UHFFFAOYSA-N	411.683	3.962	30	50	HHEA	
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	4915151	NBOUQYDCZNBVAU-SJLPKXTDSA-N	407.466	3.717	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccs1	9046417	RIHAHKQKKFQYJM-SFHVURJKSA-N	421.434	3.830	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc2c(c1)OCO2	12385055	PTSGEBKUSHICCU-VTOVKPRRSA-N	406.438	3.646	30	50	HHEA	
N#CC1(C#N)[C@H](c2ccc(Br)cc2)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3	245328561	VEYNZJYRKHQYSN-STEAMIEHSA-N	411.259	3.958	30	50	HHEA	
Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1	8914775	UPGASTPVCYEVMW-IBGZPJMESA-N	407.495	3.922	30	50	HHEA	
COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)cc1Cl	12052956	PTXHYVPEMHTTQM-LJQANCHMSA-N	422.912	3.968	30	50	HHEA	
C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	35643777	CLQOAZDMLVMGKV-LLVKDONJSA-N	414.380	3.765	30	50	HHEA	in-vitro
COc1ccc([C@](C#N)(CCCNCCNC(=O)c2ccco2)C(C)C)cc1OC	25759869	INYSRCQTWJFVNG-QHCPKHFHSA-N	413.518	3.514	30	50	HHEA	
O=C(C[C@@H]1S/C(=N\N=C\c2ccco2)NC1=O)Nc1cccc(Cl)c1Cl	13142048	DWAGVSGJBODARQ-KEGHGJGQSA-N	411.270	3.537	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Br)c1	18081054	KDOBGZFBBIMSTR-INIZCTEOSA-N	420.259	3.575	30	50	HHEA	
COc1ccc(N2CCN(C(=O)c3ccc(C#CC4(O)CCCCC4)cc3)CC2)cc1	709771	DDBMDCKKAVXPHB-UHFFFAOYSA-N	418.537	3.704	30	50	HHEA	
COc1ccc(/C=N/n2c(-c3ccc(N(C)C)cc3)n[nH]c2=S)c(OC)c1OC	5810165	QJTCRFVPQJGMJB-CIAFOILYSA-N	413.503	3.582	30	50	HHEA	
C#CCN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)C1=O	13880737	ZTQKOALRFIRVQG-CPNJWEJPSA-N	406.463	3.682	30	50	HHEA	
C=CCOc1c(Cl)cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OC	15769234	NYVHDKHTZJTZHU-DHDCSXOGSA-N	402.809	3.514	30	50	HHEA	
Cc1cc(C)nc(N/C(=N\C(=O)Nc2ccccc2)NC2CC(C)(C)NC(C)(C)C2)n1	5175877	RTWNWBNPBBGWOS-UHFFFAOYSA-N	423.565	3.992	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1	19790211	SMSUXIQJIGEJTM-OAQYLSRUSA-N	423.465	3.919	30	50	HHEA	biogenic
N#Cc1ccccc1C(=O)N1CCC[C@]2(CCC(=O)N(CCc3ccccc3)C2)C1	95518731	XCIUXWZFGGHMLK-RUZDIDTESA-N	401.510	3.646	30	50	HHEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]21C	2080877575	NMRMMCZURGCYED-HWSSYZEUSA-N	403.519	3.727	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1)c1ccc(Cl)cc1	95395313	VAGGKSLPQWYIMU-IBGZPJMESA-N	422.872	3.600	30	50	HHEA	
C=CCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(C)cc2)c1	334157044	SLGXACOLEOTWSQ-UHFFFAOYSA-O	406.491	3.834	30	50	HHEA	
C=CCN1C(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C(O)=NC1=S	1153178	ORBZKOOTTLKGNI-GXDHUFHOSA-N	413.411	3.516	30	50	HHEA	
COc1cc(/C=C2\N=C(SC)SC2=O)c(Br)cc1OC(C)=O	1168994	NHYKEPMJJNDRRI-WMZJFQQLSA-N	402.291	3.716	30	50	HHEA	
C#CCOc1ccc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1OCC	13895755	MRDPIZOVVKSKGM-BOPFTXTBSA-N	410.857	3.521	30	50	HHEA	
C=CCOc1ccccc1CN(CC1CCN(CCOC)CC1)C[C@@H]1CCCO1	15077759	CFNVQHDRDCFCNO-QHCPKHFHSA-N	402.579	3.591	30	50	HHEA	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccnc3)ccc2O1	2705099	PLEJOFOVDWGRHB-SPLOXXLWSA-N	416.433	3.777	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1	19762035	INISUTIWWIZODB-AUSIDOKSSA-N	418.493	3.633	30	50	HHEA	
COc1ccc2nc(NC(=N)N3C(=O)CS/C3=N\c3ccc(C)cc3)nc(C)c2c1	253495472	FWDHVKCTNPVDAI-FLFQWRMESA-N	420.498	3.865	30	50	HHEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)s1	6444666	XRXUJDYQVWANJU-MRXNPFEDSA-N	413.405	3.908	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2)cc1	6849438	XGYUCTPZRVEMOC-QGZVFWFLSA-N	407.451	3.638	30	50	HHEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)o1	19956443	KZYCYAALAPERGD-FQEVSTJZSA-N	412.486	3.515	30	50	HHEA	
CCOC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2	2432674	VQQCNPYHRAVRAY-HXUWFJFHSA-N	424.419	3.719	30	50	HHEA	
Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@H]1c2ccccc2C[C@H]1O	328606477	RREYPTHUTTWBTC-AWDZXFJFSA-N	403.482	3.873	30	50	HHEA	
CSc1ccccc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N	4945446	CCAZQYDYMFZQBH-UHFFFAOYSA-N	403.510	3.620	30	50	HHEA	
CC[C@@]1(c2ccc(NC(=O)c3ccc(C(C)(C)C#N)cc3)cc2)CCC(=O)NC1=O	225417256	RHKYQHGRNSMFOL-DEOSSOPVSA-N	403.482	3.824	30	50	HHEA	
Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1C(O)=Nc1nnc2n1CCCC2	328605479	NYINHRZHOWAFHM-PXNSSMCTSA-N	406.490	3.783	30	50	HHEA	
COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1O	45372094	SKZNJIJSGSQNJQ-CDJQDVQCSA-N	400.427	3.731	30	50	HHEA	in-vitro
C#Cc1ccc(CN2CCC(Oc3cc(OC)ccc3C(=O)NC3CC3)CC2)cc1	12316040	AJTWRJAWGYTRJY-UHFFFAOYSA-N	404.510	3.612	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1	19771834	LQIYCAJAKFRKJZ-QFIPXVFZSA-N	422.525	3.924	30	50	HHEA	
N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1	230477048	MXUSGDMIHGLCNC-HNNXBMFYSA-N	419.327	3.711	30	50	HHEA	in-vitro
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1	4372573	FPCFOVBQTZBUSN-HZHRSRAPSA-N	410.495	3.895	30	50	HHEA	
N/C(=N\OC(=O)COc1ccc(Cl)cc1Br)c1ccccc1Cl	7001147	SURMZQAPTXXMPL-UHFFFAOYSA-N	418.074	3.998	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1C	18069171	MEJWVVKXXVJXRZ-OAQYLSRUSA-N	415.449	3.572	30	50	HHEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)o1	239121161	JKQPECWDYAOZKA-SEDIBGISSA-N	417.421	3.550	30	50	HHEA	
O=C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1	17044315	XUCNSIRQCBFBHF-UODIDJSMSA-N	420.505	3.934	30	50	HHEA	
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)c1	20232134	URRVFGBZEUAHED-JOCHJYFZSA-N	419.481	3.705	30	50	HHEA	
O=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccc(I)cc1	3124325	QJLLWOSVZMJVSL-UHFFFAOYSA-N	401.227	3.524	30	50	HHEA	
C(#Cc1cncnc1)c1ccc(CN[C@H]2CCCN(C3Cc4ccccc4C3)C2)cc1	22852955	YWJUNLFNQNZWHG-SANMLTNESA-N	408.549	3.598	30	50	HHEA	
Cn1c(=O)oc2cc(/C=C3/CCOc4cc(Br)ccc4C3=O)ccc21	253432640	MCLDZDXXCBUQLG-WQLSENKSSA-N	400.228	3.943	30	50	HHEA	
C=CCN1C(=O)/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C(O)=NC1=S	1153397	ROSBPLBFVDQTOT-SFQUDFHCSA-N	423.450	3.827	30	50	HHEA	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC	849081	ZYYJPURSCUYEKH-SFHVURJKSA-N	410.451	3.803	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccs1	18086851	MQVYLBMCUWXOEE-BFUOFWGJSA-N	413.495	3.686	30	50	HHEA	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc([N+](=O)[O-])cc1	1143518	XLSZQJZQHPJHNN-UHFFFAOYSA-N	421.482	3.721	30	50	HHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1	8739647	PQXNPZRAQXQVDY-FQEVSTJZSA-N	421.453	3.543	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1OC	25762826	KOPBFJYXCKCAJP-QFIPXVFZSA-N	419.481	3.705	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1OC	5583088	UFHHDGICBFDCRV-OAQYLSRUSA-N	416.433	3.882	30	50	HHEA	
COC(=O)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1	19536163	NGNQTQWXXVDCDN-NRFANRHFSA-N	409.482	3.927	30	50	HHEA	
CCN([C@H](C)c1cccnc1)S(=O)(=O)c1cc(Br)c(C#N)cc1F	241465972	NTOZWDVGWIRXML-LLVKDONJSA-N	412.284	3.627	30	50	HHEA	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ncnn32)cc1OC	4435851	AKJYLAOIZQAJAQ-ZHRRBRCNSA-N	402.454	3.711	30	50	HHEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NC1CCCCCCC1)C2	14541598	QWXBFUZBRUYRGM-IBGZPJMESA-N	416.635	3.818	30	50	HHEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	17092971	UWCXIADOTLPVGD-NVXWUHKLSA-N	422.437	3.616	30	50	HHEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccnc1	19973781	MDFQAZCMJLMOQP-NRFANRHFSA-N	407.514	3.700	30	50	HHEA	
CNC(=O)c1cc(CN(C)C(=O)c2ccccc2Oc2ccccc2C#N)oc1C	2325898485	GYDPLTSXVJKUJE-UHFFFAOYSA-N	403.438	3.884	30	50	HHEA	
COC(=O)c1cc(OC)c(OC)cc1NC=C1C(=O)CC(c2ccccc2)CC1=O	1202469	JNSOFAFARFRROY-UHFFFAOYSA-N	409.438	3.502	30	50	HHEA	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)ccc1O	8744095	AQMOEBANJSZVKB-LJQANCHMSA-N	422.462	3.636	30	50	HHEA	
CCOc1ccc2nc(/N=C(N)\N=C(\S)Nc3ccc(OC)cc3)nc(C)c2c1	13543658	WNZAWXABIUJKBW-UHFFFAOYSA-N	410.503	3.690	30	50	HHEA	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1	13570482	LGNFQENEDXHIKV-IBGZPJMESA-N	414.527	3.677	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2F)cc1	17159553	QQPMKLNAFKRXNU-UZLBHIALSA-N	411.429	3.592	30	50	HHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OC	19770481	WBTYEFXDTNTMAF-FQEVSTJZSA-N	401.528	3.959	30	50	HHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccccc3)C(=O)[C@@]12C	253414477	XPFSFYYQNTXFRI-JYFCICGUSA-N	419.433	3.681	30	50	HHEA	biogenic
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@]21C	257358270	SNMKPDYDNGYYEM-HJCADZPFSA-N	400.515	3.548	30	50	HHEA	
COC(=O)c1ccc(Cl)cc1N=CC(C#N)=[S@](=O)(O)c1ccc(Cl)cc1	334158048	LIHIHJXHVITXIV-UHFFFAOYSA-N	411.266	3.995	30	50	HHEA	
Cc1cc(N2CCC3(CCc4c(O)nc(-c5cccnc5)nc43)CC2)nc(C)c1C#N	2356151165	VESSPPLEEAJBHR-UHFFFAOYSA-N	412.497	3.612	30	50	HHEA	
C=CCN(c1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1)S(C)(=O)=O	2875509	CULKVWRJNAGVEI-UHFFFAOYSA-N	423.332	3.962	30	50	HHEA	
C#CCCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc3c(c2)OCO3)cc1	14971003	WCMGHXAUWPVDLK-NRFANRHFSA-N	407.466	3.639	30	50	HHEA	
Cc1ccc(S(=O)(=O)O[C@@H](C)C[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1	3137001	OAASSCSSQCHGPQ-CALCHBBNSA-N	412.529	3.581	30	50	HHEA	biogenic
COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1	4312469	ZBGBOIPALGNTRI-NRFANRHFSA-N	400.434	3.869	30	50	HHEA	
COc1ccccc1/C=N/N=C1/NC(=O)[C@@H](Cc2ccc(Br)cc2)S1	18209048	GPARCQKSMNKFBX-MBTVCVBTSA-N	418.316	3.622	30	50	HHEA	
CC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCOCC3)c2CO1	19774150	GURONSBEPSPNLT-UHFFFAOYSA-N	423.538	3.616	30	50	HHEA	
CC1(C)OB(c2ccc(OCc3ccccc3)c(C(=O)N3CCCC3)c2)OC1(C)C	170024065	DQKWOBWBJYPQIG-UHFFFAOYSA-N	407.319	3.801	30	50	HHEA	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(Br)cc3)S2)cc1	2669026	CRBSQWNFRXNHMX-MBTVCVBTSA-N	418.316	3.622	30	50	HHEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1	820337	RPUCVJWHINVTRM-HNNXBMFYSA-N	420.303	3.940	30	50	HHEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)o1	100178631	DSLONOBPASJHBV-VERHTMNUSA-N	405.410	3.694	30	50	HHEA	
Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1	12076012	XPEFYDVAKRFUDT-INIZCTEOSA-N	416.493	3.743	30	50	HHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C)cc2)cc1	6309395	MHOLXPPOHCJTHN-NRFANRHFSA-N	407.466	3.785	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@@H]2[C@H]3CCCN(C(=O)OC(C)(C)C)[C@H]3C2(C)C)N=N1	2325894842	SOCWOTAEJQATIT-KBAYOESNSA-N	402.539	3.882	30	50	HHEA	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(OC(C)C)c1	245227761	OUVHIBISADZTJG-ASSBPBFISA-N	408.498	3.648	30	50	HHEA	
N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)sc2c1CCC2	837479	XTMIDXRHKAIOFG-UHFFFAOYSA-N	415.540	3.535	30	50	HHEA	
O=C1C(Cl)=C(N2CCN(C(=O)c3cccc(Cl)c3)CC2)C(=O)c2ccccc21	1112068	QQXYHAHMBGFVAR-UHFFFAOYSA-N	415.276	3.627	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1OC	5012553	SEGOXCWUHNJFPU-OAQYLSRUSA-N	416.433	3.882	30	50	HHEA	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@@]4(C)C3=CC[C@]21C	71769799	UAVIQRCLRCDYPF-JMLDRZICSA-N	400.515	3.548	30	50	HHEA	
C[C@@H](OC(=O)c1cnn(C)c1C#N)C(=O)Nc1ccccc1Sc1ccccc1	1875262606	FALHHQKGEPSRFH-CQSZACIVSA-N	406.467	3.627	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCC(C(=O)N(Cc3ccccc3)C3CC3)CC2)N=N1	2325894625	DHODRDBXYPOHQO-UHFFFAOYSA-N	406.530	3.772	30	50	HHEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(OC)cc2OC)cc1	1249168	ULUNZOQCZIDLRR-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Br)cc1OC	1478490	KIGIDPMZWTXIIU-VXLYETTFSA-N	419.304	3.896	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccnc1	17112386	QBBGNIPZWCBFAJ-OAQYLSRUSA-N	424.497	3.650	30	50	HHEA	
CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	4060938	SVZXGNUAPYDUBS-NRFANRHFSA-N	413.514	3.879	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCC[C@@H]3[C@H]2[C@H]2CC[C@H]3N2C(=O)OC(C)(C)C)N=N1	2325895030	PPHGDIULNPGARV-FAJBIJEISA-N	400.523	3.731	30	50	HHEA	
COc1ccc(OC)c([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)c1	4722081	ZJFCSDACVVLBTD-YLJYHZDGSA-N	420.509	3.897	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	5595964	NGWOVEFMSOWGLN-INIZCTEOSA-N	407.407	3.834	30	50	HHEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1	19582738	VUIRZZFUHFXXIE-GOSISDBHSA-N	402.853	3.619	30	50	HHEA	
C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1ccc(N2CCCC2)c(C#N)c1	170601125	MULWUJBQEZUSTN-APWZRJJASA-N	412.534	3.534	30	50	HHEA	
C=CCN1C(=O)/C(=C\c2cc(Br)cc(OCC)c2O)SC1=S	15011403	RUDVVULQDWCHMG-KPKJPENVSA-N	400.319	3.941	30	50	HHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2)cc1	6308935	PHPFBQOXESKIQL-NRFANRHFSA-N	407.466	3.866	30	50	HHEA	
Cc1oc(NC(=O)[C@H](C)N2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)c(C#N)c1C	225537427	LOQASHDHXMJCEC-AAEUAGOBSA-N	409.412	3.717	30	50	HHEA	
O=C1c2ccccc2C(=O)N1[C@@H]1CCCC/C(=N\Nc2nc(O)c3ccccc3n2)C1	1875252325	QWLFUDKLMXCGOO-NXYZXBHKSA-N	415.453	3.732	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br	2981075	IALMYWZDHJIASW-SFHVURJKSA-N	420.303	3.607	30	50	HHEA	
C=C(C)C(=O)Nc1ccc(-c2ccc(NC(=O)C(=C)C)c(C(=O)O)c2)cc1C(=O)O	4956102	OLOQCXSWOFYTHQ-UHFFFAOYSA-N	408.410	3.779	30	50	HHEA	
C[C@@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@@H](c3nc(C#N)c(C#N)nc31)C2(C)C	13555564	GPUKJBWKCSSIMY-ZRAONMGGSA-N	415.472	3.882	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCC1C3CC4CC(C3)CC1C4)C2	14732664	WQQUWLZFLFMQFW-GJBGWGSXSA-N	422.617	3.824	30	50	HHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1C	19928743	PWATYHDCLDEJHB-QFIPXVFZSA-N	420.509	3.700	30	50	HHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1	100084627	JZAGDTBLZBMHHR-FQEVSTJZSA-N	417.527	3.665	30	50	HHEA	
COC(=O)C1=C(C(=O)OC)[C@H]2C(=Cc3ccc(Cl)cc3)[C@H]1[C@]13O[C@]21[C@H]1CC[C@H]3C1	101081247	GYAQWIVZVGIKGZ-CBPMKTALSA-N	412.869	3.563	30	50	HHEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1cccc(Cl)c1	4229773	JPVXGPUIIPSRTH-HYARGMPZSA-N	414.870	3.872	30	50	HHEA	
C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](N(C)Cc1cc3ccccc3s1)C2	14755405	QAOHUBRIBJJWJB-QGZVFWFLSA-N	408.571	3.975	30	50	HHEA	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OC	1214344	FKZZGBGYEWSZDY-XDHOZWIPSA-N	420.465	3.716	30	50	HHEA	
COc1cc(OC)c(OC)cc1C=NN1CCN(Cc2ccccc2Cl)CC1	239025473	BRMARBAXGHXOFJ-UHFFFAOYSA-N	403.910	3.518	30	50	HHEA	
O/C(=N/Cc1cccc2c1OCO2)[C@H]1CCO[C@@H]1c1ccnn1-c1ccc(F)cc1	328606717	SOEFUFBCVIXOPI-UWJYYQICSA-N	409.417	3.974	30	50	HHEA	
C=CCNC(=O)c1cc(I)ccc1NC(=O)c1ccc(F)cc1	2182449	UNKZTXKUFUYZHY-UHFFFAOYSA-N	424.213	3.598	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc([N+](=O)[O-])cc1	12385048	STQPJPZIRQQOBU-FOPRYUNUSA-N	407.426	3.826	30	50	HHEA	
Cc1cc(N=C(O)[C@H]2CCO[C@@H]2c2c(C)nn(-c3ccccc3)c2C)c(=O)n(C)c1	328608097	XYQGYEDTGKHUSD-RXVVDRJESA-N	406.486	3.862	30	50	HHEA	
CC1(C)CC(=O)C=C(C(=O)N2CC[C@@]3(CCCN(CCCc4ccccc4)C3)C2)O1	12464205	LZDSXQAVACNRNK-RUZDIDTESA-N	410.558	3.586	30	50	HHEA	
N#Cc1cccc(-c2nnc(CON=C(N)c3cccnc3Oc3ccccc3)o2)c1	742357113	NOOAGCICANTYOP-UHFFFAOYSA-N	412.409	3.633	30	50	HHEA	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1O	2982320	FNVUBJLXJPVMJF-CPNJWEJPSA-N	420.465	3.748	30	50	HHEA	
O=C(C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(Cl)cc1	4279929	YHABUFQCOSLQNU-CWSMFDFKSA-N	412.902	3.955	30	50	HHEA	
COc1cc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc(OC)c1O	19791051	YXBASIHXTDDQPN-PCLIKHOPSA-N	405.498	3.714	30	50	HHEA	
O=C(COc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O)c1ccc2c(c1)OCCO2	217871182	RKVYJRRQSRAMPF-RMORIDSASA-N	415.401	3.731	30	50	HHEA	biogenic
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	253390241	PMMUZWPMXGIBDA-LKLPFUOSSA-N	423.472	3.524	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1	9009357	JMQMITZKZMCJKB-IBGZPJMESA-N	419.368	3.912	30	50	HHEA	
C[C@@H](/N=C(/O)CSCC(=O)N1CCCCC1)c1ccc(N2CCCN=C2O)cc1	328594040	KISMOMNGBQTUCW-MRXNPFEDSA-N	418.563	3.574	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1	5593649	XYRAZJLBAGEEJL-LJQANCHMSA-N	405.841	3.909	30	50	HHEA	
C=CCn1c(CN(C)Cc2cnn(C)c2C)nnc1SCc1cccc(F)c1	12218434	LAQKFSBHNHZLQJ-UHFFFAOYSA-N	400.527	3.569	30	50	HHEA	
COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1-c1cccc(Cl)c1	6004335	VNJHBBCEBYGTPJ-KEBDBYFISA-N	404.879	3.795	30	50	HHEA	
CC(=O)N1CCN(/C(=N/Cc2cccs2)[C@H](C#N)c2nc(C)cs2)CC1(C)C	225506709	RTYVDXASIOHUBV-VPMFXMNOSA-N	415.588	3.662	30	50	HHEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	252428411	CTGCQGJXOKAURK-FCOVVREYSA-N	417.421	3.550	30	50	HHEA	
CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])C(=O)CSc1ccc(C)cc1	4953357	IPSYVMFQZZLNAO-UZYVYHOESA-N	401.444	3.596	30	50	HHEA	
C=CCOC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21	95093258	KHXOBMIHCYCHQB-QFIPXVFZSA-N	408.498	3.752	30	50	HHEA	in-vitro
CCc1ccc(CC)c(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)c1	2986710	DZVNDTZQYLOLMJ-UHFFFAOYSA-N	409.463	3.881	30	50	HHEA	
Cc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccco2)cc1	1217166	XKVYQKIXUBVXBY-HYARGMPZSA-N	406.467	3.753	30	50	HHEA	
C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](NCc1c(OC)ccc3ccccc13)C2	14745890	HEUFCNPZRHQEJO-SFHVURJKSA-N	418.541	3.580	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	17092972	UWCXIADOTLPVGD-RDJZCZTQSA-N	422.437	3.616	30	50	HHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	20057404	VQFPVNFMNZPYBV-QFIPXVFZSA-N	422.525	3.924	30	50	HHEA	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1O	627278	DTOYKEYWMGUAQJ-UHFFFAOYSA-N	418.287	3.864	30	50	HHEA	
CCOC(=O)c1sc(NC(=O)c2ccc(OC(F)F)c(OC)c2)c(C#N)c1C	2793675	MFTQXGFEFASWII-UHFFFAOYSA-N	410.398	3.967	30	50	HHEA	
COc1cccc(/C=C2\CN(C(=O)N(C)C)C/C(=C\c3cccc(OC)c3)C2=O)c1	222127041	NPVYXUJPELLAFF-AYKLPDECSA-N	406.482	3.737	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(Br)o1	797774	YMLZMICHQYBXJJ-OAHLLOKOSA-N	400.228	3.784	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)s1	4766987	VMUJPIKXVDBYJJ-DQNAHFDYSA-N	417.527	3.621	30	50	HHEA	
Ic1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)cc1	5016395	AQPALBPYTIJIAB-CPNJWEJPSA-N	407.255	3.574	30	50	HHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccn1	19770386	HRJLSSUOFSXQSB-HXUWFJFHSA-N	400.544	3.982	30	50	HHEA	
Cc1ccc(CN2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1	23095791	BAQORJCETJQAPH-SFHVURJKSA-N	422.598	3.809	30	50	HHEA	
COc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2)cc1	71769704	LMXCQEJYCQEGKZ-HYARGMPZSA-N	410.451	3.945	30	50	HHEA	
CCOc1ncccc1C(=O)Nc1nc2c(s1)C[C@@H](/N=C(/O)OC(C)(C)C)CC2	328593324	QYQKNJIPFATHQP-LBPRGKRZSA-N	418.519	3.776	30	50	HHEA	
O=C(CC1=C(c2ccccc2)CCC1=O)N[C@H]1CCCN(Cc2cccc(O)c2)C1	827801509	NKSZFFLALKZRED-FQEVSTJZSA-N	404.510	3.680	30	50	HHEA	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1	1140921	BOCSCDILVBPIBV-UHFFFAOYSA-N	422.510	3.977	30	50	HHEA	
CC(=O)N(C1=C(N(C)C)C(=O)c2ccccc2C1=O)c1cccc(Br)c1	4843847	FKJZEITYFWCXNM-UHFFFAOYSA-N	413.271	3.654	30	50	HHEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)o1	252428515	JKQPECWDYAOZKA-ODVASLCZSA-N	417.421	3.550	30	50	HHEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3c(F)ccc(F)c3F)CC2)C1=O	11999120	QDQBZHHDCUAPEX-OAQYLSRUSA-N	409.452	3.593	30	50	HHEA	
CCOc1cccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1	4170830	ROHHVYAUVWCJSQ-XMSQKQJNSA-N	411.498	3.775	30	50	HHEA	
CC(C)(O)C#Cc1ccc(CN2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)cc1	11821472	ZJCPWKOUEFSKKQ-QFIPXVFZSA-N	406.526	3.657	30	50	HHEA	
COc1cccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)c1OCC(=O)O	15016619	NYOQSCWVCHRXJM-DHDCSXOGSA-N	418.858	3.704	30	50	HHEA	
CCOC(=O)c1sc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c(C#N)c1C	1069400	TXSWGZBEKNXQAK-UHFFFAOYSA-N	416.352	3.922	30	50	HHEA	
O=C(C[C@H]1S/C(=N\N=C\c2ccccc2)NC1=O)Nc1cccc(Cl)c1Cl	1205928	BUMDBVVOBQKNEV-YVJZOELXSA-N	421.309	3.944	30	50	HHEA	
COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)C2=CC(=O)CC(C)(C)O2)cc1	12092661	MQMGKDGRWSUPJZ-LJQANCHMSA-N	423.513	3.663	30	50	HHEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	19227914	VBMIRVIKRPHTOE-IBGZPJMESA-N	414.458	3.856	30	50	HHEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCn3ccc([N+](=O)[O-])n3)c2C#N)C1	2791541	KMCRQEKVXCECGV-GFCCVEGCSA-N	401.492	3.904	30	50	HHEA	
COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/CCc1c(C)noc1C	328604310	JIEFTAIHVARGDO-UWJYYQICSA-N	410.474	3.763	30	50	HHEA	
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CSc1ccc2nnc(C)n2n1	11872350	DMNFZERRXKVEDD-MOPGFXCFSA-N	405.527	3.999	30	50	HHEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1	18098577	PGLPBAQPWCPXMP-JOCHJYFZSA-N	417.465	3.725	30	50	HHEA	
CN1CCC(CNC(=O)CC2=C(c3ccccc3)CCC2=O)(c2ccccc2)CC1	823759561	WIKQTYRXCWBEGC-UHFFFAOYSA-N	402.538	3.973	30	50	HHEA	
C=CCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1	5005411	OYXLQDPXSMJUMQ-HMMYKYKNSA-N	417.421	3.928	30	50	HHEA	
CC(=O)c1cccc(NC(=O)C[C@@H]2S/C(=N\N=C\C=C\c3ccccc3)NC2=O)c1	12380240	IXUZHZCBNKDGNG-BJMSMIBVSA-N	420.494	3.505	30	50	HHEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2O)cc1	5578660	JVKLYNSQJNELIP-GIJQJNRQSA-N	405.277	3.967	30	50	HHEA	
C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2sc(C)c(C)c2c1=O	2861716	BROVMOYMMPJKHP-UHFFFAOYSA-N	414.508	3.965	30	50	HHEA	
C=CC[C@H]1CC=C[C@H](C)N1Cc1cnc(S(=O)(=O)C2CCCC2)n1CCCOC	206082770	NBAVZOKYSTYXQQ-OALUTQOASA-N	421.607	3.731	30	50	HHEA	
Cc1cc(CC/C(O)=N/C[C@H]2CCn3ncc(C(=N)O)c3C2)ccc1Br	328602781	CYHABUGKDRGSDJ-AWEZNQCLSA-N	419.323	3.989	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@H](c2ccccc2)c2cccc(S(C)(=O)=O)c2)N=N1	2325894780	PESXEPBTOMVCIY-OAQYLSRUSA-N	409.511	3.651	30	50	HHEA	
CCOc1cccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1	4170826	ROHHVYAUVWCJSQ-AVRDEDQJSA-N	411.498	3.775	30	50	HHEA	
C=CCCC(=O)N(Cc1ccc(OC)c(OCC2(C)COC2)c1)C[C@@H]1CCCO1	12279656	WZTXBRYEQNTRPN-IBGZPJMESA-N	403.519	3.584	30	50	HHEA	
Cc1oc(NC(=O)[C@H](C)N2CCC[C@@H](c3ncc(C(F)(F)F)[nH]3)C2)c(C#N)c1C	252537564	LOQASHDHXMJCEC-WCQYABFASA-N	409.412	3.717	30	50	HHEA	
COc1ccc(/C=N/Nc2nc3ccccc3s2)cc1Cn1cc([N+](=O)[O-])cn1	5022723	GUCVUFWFYXXVDY-AWQFTUOYSA-N	408.443	3.904	30	50	HHEA	
C#CCN(Cc1ccc(C)cc1)C(=O)[C@@H]1CCCN1c1ncnc2sc(C)cc12	2325827739	OWYNNZLSEYBKOI-FQEVSTJZSA-N	404.539	3.939	30	50	HHEA	
C=CCc1cccc2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)oc12	830896	XLLMYKVGEMUTNW-UHFFFAOYSA-N	415.449	3.572	30	50	HHEA	
C=CCn1c(SCC(=O)N2CCCC2)nc2scc(-c3ccco3)c2c1=O	947659	IDEDPOAFRCKBPM-UHFFFAOYSA-N	401.513	3.619	30	50	HHEA	
CCn1cc(C(=O)N(CC#Cc2ccccc2)CC(C)C)c(=O)c2ccc(C)nc21	55576129	PFXOJMWGGYUYKG-UHFFFAOYSA-N	401.510	3.875	30	50	HHEA	
C#CCCC1(CCC(=O)NCc2cccc(C(=O)NCc3ccc(C)cc3)c2)N=N1	2325894586	APMFJAVFYKRRFM-UHFFFAOYSA-N	402.498	3.897	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1	623094	FRXDRTFVNMTPNT-UHFFFAOYSA-N	408.483	3.649	30	50	HHEA	
C=CCCc1ccccc1NC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1	225712867	KZAYKAVNRKRTHB-UHFFFAOYSA-N	404.507	3.984	30	50	HHEA	
COC(=O)C(=O)/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)c1ccccc1	5091921	PXEAOWXHVUSAAR-LGMDPLHJSA-N	405.362	3.863	30	50	HHEA	
Cc1nc(C#N)c(N2CCC(C(=O)Nc3ccc(NC(=O)c4ccco4)cc3)CC2)o1	170607618	PMZXTGOLGVQWKO-UHFFFAOYSA-N	419.441	3.555	30	50	HHEA	
Cc1csc(N=C(O)CN2C[C@H]3CCC[C@@]3(c3nc(-c4cccnc4)no3)C2)n1	328603162	FGIPLUIDDMJDKK-FOIQADDNSA-N	410.503	3.538	30	50	HHEA	
C[C@@H](CNC(=O)N=c1ccn(-c2cccc(F)c2C#N)[nH]1)SCc1ccccc1	2325852747	RBWAAZZCUHBALR-HNNXBMFYSA-N	409.490	3.748	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	9015242	NLUBJGSVUDYSMD-LJQANCHMSA-N	401.378	3.773	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C	33936461	JCPUYIVWTASPNE-DJKXOVBDSA-N	411.498	3.561	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1F	5409131	RFPQXZMWKGNGEC-HXUWFJFHSA-N	403.413	3.703	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1OC	5583092	UFHHDGICBFDCRV-NRFANRHFSA-N	416.433	3.882	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1	20193038	RLBADHPWVVNKAQ-NRFANRHFSA-N	419.481	3.748	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc(OC)c1OC	921932	BIDQHUGMMJUTAS-IBGZPJMESA-N	405.450	3.835	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2	6460179	IDQBXJNYKVVBBH-IBGZPJMESA-N	423.446	3.891	30	50	HHEA	
Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@H]6[C@@H]43)CC2)c1	230021254	JMGOFRBCTALPQQ-SCSJHXKXSA-N	424.585	3.642	30	50	HHEA	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccco1	20293820	ADBIUYKQOWQIGA-BTYIYWSLSA-N	424.497	3.523	30	50	HHEA	
CNC(=O)C[C@@H]1S/C(=N\c2ccccc2OC)N([C@@H]2CCc3cc(C)ccc32)C1=O	1875255639	BPIFCGAUASEJJY-VURSCBJASA-N	423.538	3.759	30	50	HHEA	
C[C@@H]1CO[P@@](=O)([C@@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O1	25559890	VCSNHCRYVZGOAM-ACJFNNECSA-N	409.611	3.717	30	50	HHEA	
C=CCn1c(SCC(=O)N2CCCCC2)nc2sc3c(c2c1=O)CCCC3	907763	GMJBERODQCGRDI-UHFFFAOYSA-N	403.573	3.627	30	50	HHEA	
CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1cccc(C)c1	2531137	UVUYTKLKPSBZQL-SRZZPIQSSA-N	420.332	3.795	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	4312283	VIQKGIHJQMFAPV-LJQANCHMSA-N	401.378	3.773	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1F	5409129	RFPQXZMWKGNGEC-FQEVSTJZSA-N	403.413	3.703	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	8566424	UTBFAQKDNGXSRD-MRXNPFEDSA-N	407.407	3.834	30	50	HHEA	
CC(=O)Nc1ccc(/C(C)=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1	17081815	YOGIKZUMGMGTCG-JMIUGGIZSA-N	400.287	3.654	30	50	HHEA	
COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1-c1ccccc1Cl	6004336	QWTIHKWHFYXMPY-KEBDBYFISA-N	404.879	3.795	30	50	HHEA	
CCCCCCCCCCCCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C	100502555	BAHPSKQBSBLMAT-UHFFFAOYSA-N	424.567	3.521	30	50	HHEA	
COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/C[C@H](O)c1ccc2ccccc2c1	328604148	IQDWMGNNTCPUGT-PMVMPFDFSA-N	423.513	3.841	30	50	HHEA	
C#CCCC1(CCNC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C(C)C)nc32)N=N1	2325900418	YCNJLPARNFQXQK-UHFFFAOYSA-N	420.439	3.964	30	50	HHEA	
COc1cc(/C=N/n2c(-c3ccccc3C)n[nH]c2=S)cc(OC)c1OC(C)=O	1308387	VDRYWVNSCWVGLN-SRZZPIQSSA-N	412.471	3.741	30	50	HHEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	677994	TYMDDZAGWQGUCX-MRXNPFEDSA-N	417.215	3.846	30	50	HHEA	
CC[C@]1(c2ccc(NC(=O)c3ccc(C(C)(C)C#N)cc3)cc2)CCC(=O)NC1=O	225417217	RHKYQHGRNSMFOL-XMMPIXPASA-N	403.482	3.824	30	50	HHEA	
C#CCCCOCC(=O)N[C@@H]1CCCCC[C@H]1NC(=O)c1ccc(C2CC2)c(F)c1	2325872041	FUOISMSDCWIIAZ-FGZHOGPDSA-N	414.521	3.680	30	50	HHEA	
CC1=NN(C(=O)c2ccc(N/C(C)=C/C(=O)C(F)(F)F)cc2)[C@@](O)(C(F)(F)F)C1	8989874	FFESBHRKLUCJIK-HEWZJLJBSA-N	423.313	3.606	30	50	HHEA	
Cc1c(C)n(Cc2ccncc2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12	9306463	GPRRMFAAMJMXDA-RPPGKUMJSA-N	411.469	3.690	30	50	HHEA	
COc1cc(OC)cc(C(=O)O/N=C(\c2ccncc2)c2ccc([N+](=O)[O-])cc2)c1	1210864	KLEFMNPGUSMQJR-ATJXCDBQSA-N	407.382	3.616	30	50	HHEA	
Cc1cc(C)cc(NC[C@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)c1	4384558	AGVRGEDLKAWVFU-IBGZPJMESA-N	400.482	3.524	30	50	HHEA	
C=CCNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(OCCCC)cc1	4802210	MMSYBOYDYFTNPI-LTGZKZEYSA-N	423.469	3.847	30	50	HHEA	
C#CC1(C(=O)NC[C@H](NC(=O)c2cncc3[nH]ccc23)c2ccc3ccccc3c2)CC1	1875360783	LLUVXOLPQVDDFH-QFIPXVFZSA-N	422.488	3.717	30	50	HHEA	
Brc1ccc(OCCn2cc(/C=N/n3cnnc3)c3ccccc32)cc1	2970459	SETVONDIFFPVAE-FOKLQQMPSA-N	410.275	3.957	30	50	HHEA	
COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	5595693	VSABBQOKGMBAPR-ICSRJNTNSA-N	411.429	3.592	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Br)cc1	9235384	VYPMDAJDBMWRSE-MRXNPFEDSA-N	420.259	3.657	30	50	HHEA	
O=C(NC[C@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1)c1cc2ccccc2[nH]1	14975297	NESNVLUQEHBWEZ-JOCHJYFZSA-N	415.537	3.544	30	50	HHEA	
C#CCCC1(CCC(=O)NC[C@@H]2[C@@H](c3ccccc3)CN2C(=O)OC(C)(C)C)N=N1	2325894961	BOZNQSHQMXJLQA-RTBURBONSA-N	410.518	3.861	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1	1164782	FVRMMYZHBPWOPF-LJQANCHMSA-N	419.393	3.670	30	50	HHEA	
Cc1cc(C)c(NC(=O)CSc2nc(=O)c(C#N)c(-c3ccccc3)[nH]2)c(C)c1	5238233	WJCQCPWSCROASH-UHFFFAOYSA-N	404.495	3.965	30	50	HHEA	
C[C@H](/N=C(/O)c1csc(-c2cnccn2)n1)c1ccc(N2CCCN=C2O)cc1	328594216	ZJZRKQIMOUCLCF-ZDUSSCGKSA-N	408.487	3.790	30	50	HHEA	
O=C1Oc2ccccc2C(=O)/C1=C\NCCCNc1ccnc2cc(Cl)ccc12	825571648	XXMUQWHEXQKDFV-GHRIWEEISA-N	407.857	3.966	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)N=N1	1875387583	OSGXTIWXQSMIQQ-UHFFFAOYSA-N	409.515	3.941	30	50	HHEA	
COc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(Cl)cc3)S2)cc1OC	5047569	ZBOVXTDKKCUTDP-RYFGYPJOSA-N	403.891	3.521	30	50	HHEA	
O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1	985217	JXQQWENODSXOSB-UHFFFAOYSA-N	406.501	3.835	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OC	1107214	GQTAKHZAYOMMGM-QGZVFWFLSA-N	406.276	3.599	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2ccc(C)cc2Oc2ccnc(C(=O)NC)c2)N=N1	2325894603	BKQQQHITWCHETI-UHFFFAOYSA-N	405.458	3.836	30	50	HHEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)c(OC)c1OC	1473726	UFZAGZFJXFHTAW-KEBDBYFISA-N	404.879	3.795	30	50	HHEA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	100724859	WCQRXQAHHOUKPY-VXJGDNKYSA-N	411.801	3.649	30	50	HHEA	
C#CCCC1(CCC(=O)N(CC(N)=O)Cc2cccc(Oc3ccccc3)c2)N=N1	2325894769	OMFSFANHSDAPDU-UHFFFAOYSA-N	404.470	3.649	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1cccs1	8996671	MANIPKBHCWHTLE-SFHVURJKSA-N	411.458	3.752	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1	19885695	IFBLBWLNTGKLMB-OAQYLSRUSA-N	408.498	3.534	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C	19972568	JUCGVMAFKNFEBV-JOCHJYFZSA-N	422.525	3.842	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)N=N1	2325894785	PSZPYQMVOOYXND-UHFFFAOYSA-N	418.453	3.640	30	50	HHEA	
O=C(O)COc1ccc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2	665812	PBPXEKXYTITROP-UHFFFAOYSA-N	401.846	3.504	30	50	HHEA	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)ccc1Cl	104277433	DQVLZPDJSKGTCB-DLDWZMQXSA-N	424.840	3.829	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccc(C(C)C)cc1	17082029	DXYLVLWTEPXGET-UHFFFAOYSA-N	400.533	3.837	30	50	HHEA	
CN(C)c1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1	150482646	DLIKHVFIRSJVPH-UHFFFAOYSA-N	412.493	3.957	30	50	HHEA	
Cc1ccnc(N2CCN(c3c4c(c(C#N)c5nc6ccccc6n35)CCC4)CC2)c1	100152368	ZAZIPKLEKUWVTJ-UHFFFAOYSA-N	408.509	3.878	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1cccs1	2395875	NJKJLILUWDXPSL-UHFFFAOYSA-N	416.528	3.941	30	50	HHEA	
CCN(CC)c1ccc2cc(C(=O)NC(C)=O)/c(=N/c3ccc(C#N)cc3)oc2c1	4614644	ZNSMVWHQLODNOJ-RWEWTDSWSA-N	402.454	3.659	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1F	13688084	UANQZRPTUDPMQV-GOSISDBHSA-N	402.491	3.807	30	50	HHEA	
CC(=O)N1CCN(/C(=N/Cc2cccs2)[C@@H](C#N)c2nc(C)cs2)CC1(C)C	225506744	RTYVDXASIOHUBV-SFAXUQRRSA-N	415.588	3.662	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@H](c2ccc(C)cc2)c2cccc(S(C)(=O)=O)c2)N=N1	2325894714	KDPFWTSAXIYTPB-JOCHJYFZSA-N	423.538	3.960	30	50	HHEA	
C=CCOc1ccc(/C=C2\NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OCC	2891951	ULPGFUDYPKLBSS-AQTBWJFISA-N	410.495	3.921	30	50	HHEA	
COc1cccc(N(C(C)=O)C2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)c1	4281646	SKNISOGASNEFTH-UHFFFAOYSA-N	404.466	3.825	30	50	HHEA	
C=CCNC(=O)/C(=C/C=C\c1ccccc1)NC(=O)c1ccc(Br)o1	12343769	NMOXIAGMDWACGN-IAGWCDOLSA-N	401.260	3.671	30	50	HHEA	
COc1ccccc1[C@@H]1C(C(=O)c2cc(C)ccc2C)=C(O)C(=O)N1CCCN(C)C	20166909	PEKPJERWPGVEPU-JOCHJYFZSA-N	422.525	3.842	30	50	HHEA	
O=C(O)[C@@](F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C1(F)F	100912180	WQGCEBYITZDYHZ-UWTATZPHSA-N	409.073	3.706	30	50	HHEA	
N/C(=N\OC(=O)COc1ccc(Cl)cc1Br)c1ccc(Cl)cc1	6975022	BJTLUIVRTUGQKN-UHFFFAOYSA-N	418.074	3.998	30	50	HHEA	
C=CCOc1ccccc1CN1CCC[C@@H](CCC(=O)N(C)C2CCN(C)CC2)C1	11706998	HERWYPDHMSMIGU-NRFANRHFSA-N	413.606	3.796	30	50	HHEA	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc(C(=O)O)cc1	13550121	SHYMRAVGQZEIDV-QJOMJCCJSA-N	405.439	3.699	30	50	HHEA	
Cc1cc(Cl)ccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CCO)C1=O	18101849	UZWJWPUZSYAQFA-WXVFVKJXSA-N	417.918	3.601	30	50	HHEA	
C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccc(N2CCCC2)c(C#N)c1	170601128	MULWUJBQEZUSTN-QFBILLFUSA-N	412.534	3.534	30	50	HHEA	
CNC(=O)C[C@H]1S/C(=N\c2ccccc2OC)N([C@@H]2CCc3cc(C)ccc32)C1=O	1875255637	BPIFCGAUASEJJY-COENJHERSA-N	423.538	3.759	30	50	HHEA	
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	4915017	XJHZBVWQPPLCOM-LLVKDONJSA-N	408.292	3.800	30	50	HHEA	
C#CCCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc3c(c2)OCO3)cc1	14971007	WCMGHXAUWPVDLK-OAQYLSRUSA-N	407.466	3.639	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1	19315007	OVUKHWPTWVSJPQ-QGZVFWFLSA-N	406.276	3.599	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1	19792933	YNQWCHGCJMHYMU-OAQYLSRUSA-N	408.498	3.615	30	50	HHEA	
COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1	4915234	FMTYPUJNVVCXDJ-SJLPKXTDSA-N	407.466	3.717	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1	8418198	QZVUYFKSADELKS-HXUWFJFHSA-N	404.397	3.705	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2F)cc1	17159549	QQPMKLNAFKRXNU-OXQOHEQNSA-N	411.429	3.592	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC	19637880	AGJKYZNJMYHPFT-IBGZPJMESA-N	415.486	3.632	30	50	HHEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	86005698	DVPDDQNCGICTPE-NRFANRHFSA-N	419.456	3.999	30	50	HHEA	
C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccccc2)C1=O)c1ccc(Cl)cc1	5015748	MYAMLTOVVWQUSL-BFTVFPACSA-N	400.891	3.654	30	50	HHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1	19957435	IJUNCZPGOUTMKF-FQEVSTJZSA-N	412.486	3.517	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1ccsc1	14944791	IJXZRPGPNNLOHZ-VBHSOAQHSA-N	401.509	3.603	30	50	HHEA	
C#CCOc1c(CC=C)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC	2995534	ARVOPSHFEKSBES-QNGOZBTKSA-N	416.502	3.596	30	50	HHEA	
CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3CCCCCC3)NC2=O)cc1	17242211	AYMPQVRBBRVXDJ-KRWDZBQOSA-N	402.520	3.712	30	50	HHEA	
COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1	32575600	ZJHMMLGVYSWZNL-UCQKPKSFSA-N	412.515	3.596	30	50	HHEA	
CCNC(=O)c1ccc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3)c2)cc1	328607187	VFEFBKNTZQYZES-FCHUYYIVSA-N	418.497	3.856	30	50	HHEA	
COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C#N)c(Br)c1	225465315	QJCKDESYABFTHP-UHFFFAOYSA-N	401.669	3.784	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)cc1	4986736	LOZVIRKBVFJOFX-MAUKXSAKSA-N	407.466	3.717	30	50	HHEA	
O=C1CCCC/C1=C\Nc1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	1199765	CAXBGKOYTRQBQP-BUHFOSPRSA-N	401.444	3.835	30	50	HHEA	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc(OCC)c1O	1172572	APVWSVKZGCJVIA-QGOAFFKASA-N	420.465	3.748	30	50	HHEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1	19770425	AQOKXQBSCRJRNZ-LAUBAEHRSA-N	411.498	3.718	30	50	HHEA	biogenic
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1	820336	RPUCVJWHINVTRM-OAHLLOKOSA-N	420.303	3.940	30	50	HHEA	
CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1	839611	HTMSUQRNSGJJOT-UHFFFAOYSA-N	419.506	3.971	30	50	HHEA	
N/C(=N\c1nc(=O)cc(CSc2nc3ccccc3s2)[nH]1)Nc1ccccc1	2213346	ZSZFVJHRWWKQFQ-UHFFFAOYSA-N	408.512	3.730	30	50	HHEA	
CCOC(=O)c1sc(N/N=C/c2cc(Br)c(O)c(OC)c2)nc1C	3961739	FWZFIRRSDKNWBE-REZTVBANSA-N	414.281	3.551	30	50	HHEA	
CC(=O)Nc1ccc(-c2oc(/C=N/N)c([N+](=O)[O-])c2-c2ccc(NC(C)=O)cc2)cc1	25574544	KTNAGOAYPCIXTE-FOKLQQMPSA-N	421.413	3.731	30	50	HHEA	
N#Cc1ccc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)cn1	1857703247	ODAGOJAIIKXIEV-HSZRJFAPSA-N	418.541	3.665	30	50	HHEA	
COc1ccc2oc(N3CCC[C@H](CC(=O)NCc4cccc(C#N)c4)C3)nc2c1	1857732521	UYTFHQJNDSTING-GOSISDBHSA-N	404.470	3.631	30	50	HHEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(c2ccc(Cn3ccnc3)cn2)C1	1875245350	WDYLJSUJUACCCX-FQEVSTJZSA-N	403.486	3.502	30	50	HHEA	
CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	1117822	QCOQSMIZCWYEQK-CTNGQTDRSA-N	424.472	3.649	30	50	HHEA	
O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2-c2ccc(Br)cc2)cc1	2684290	IOBLYJWKJWCOTA-RQZCQDPDSA-N	404.249	3.787	30	50	HHEA	
COc1cc(Br)c([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC	4912494	KDIWQPRGYNIYFK-LLVKDONJSA-N	408.292	3.713	30	50	HHEA	
COc1cc(/C=N/n2c(S)nnc2-c2ccccc2Cl)cc(OC)c1OC	6004474	MGUAYIKFGNSHFK-KEBDBYFISA-N	404.879	3.795	30	50	HHEA	
C=CCC1(CC=C)CCCN1Cc1ccccc1OC[C@H](O)CN1CCSCC1	15074566	DEHBWJJECYFUNW-JOCHJYFZSA-N	416.631	3.962	30	50	HHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(F)c2)cc1	6308953	UINUZKOKQXVXPM-HXUWFJFHSA-N	411.429	3.615	30	50	HHEA	
Cc1c(C#N)c(NC(=O)CN(C)[C@@H](C)c2ccc(F)cc2)n(C[C@H]2CCCO2)c1C	229719056	BUJQFBGKUBHXHP-FXAWDEMLSA-N	412.509	3.926	30	50	HHEA	
C=C(CN1CCCc2c(F)c(F)cc(F)c21)C(=O)N(Cc1ccccc1)[C@@H](C)CO	2325825845	DXQCJCMRXYCWAD-INIZCTEOSA-N	418.459	3.822	30	50	HHEA	
C#CCCC1(CCC(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@H]2CCCO2)N=N1	2325894912	XNGKAWZIZLYUHG-LJQANCHMSA-N	410.518	3.605	30	50	HHEA	
CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	9110645	OJHGMONPRGFOCK-OAHLLOKOSA-N	417.215	3.565	30	50	HHEA	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(Cl)cc3)S2)cc1OC	1220249	ZBOVXTDKKCUTDP-LASGFXPTSA-N	403.891	3.521	30	50	HHEA	
COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2sccc2C(C)C)C1	328607377	VZAJXYKSEPWYPH-CQSZACIVSA-N	404.536	3.565	30	50	HHEA	
Cc1nn(-c2ccccc2)c(O)c1/C=N/n1c(C)nc2sc3c(c2c1=O)CCCC3	95920196	LWJYKHQEFQBHHU-FSJBWODESA-N	419.510	3.727	30	50	HHEA	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](Cc3cccc(Cl)c3Cl)S2)ccc1O	12197073	RJNGPWUQQSVWQZ-MNPVBQOISA-N	424.309	3.872	30	50	HHEA	
COC(=O)Cc1ccccc1C/N=C(/O)[C@H]1CCN(c2ccc(Cl)cc2)C1=O	328591448	ACXPBFHYSFYYOG-GOSISDBHSA-N	400.862	3.565	30	50	HHEA	
C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OCC)c2)SC1=S	1001113	HMUDDJZRQALSGS-XYOKQWHBSA-N	400.319	3.941	30	50	HHEA	
Cc1nn(C)c(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1[N+](=O)[O-]	2781627	OFOYCZOABSYURM-NSHDSACASA-N	401.492	3.973	30	50	HHEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3ccc4ncccc4c3)CC2)C1=O	11791065	JPGPTVKFOFKKBX-XMMPIXPASA-N	406.530	3.724	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1ccccc1F)C2	14743121	XZWFLQWJNGPCND-IBGZPJMESA-N	410.537	3.872	30	50	HHEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)o1	19883775	AQPOREWCWRWIMQ-GOSISDBHSA-N	402.878	3.771	30	50	HHEA	
C[C@H]1CCC[C@@H](C)[C@]12NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O	252457312	XUWNXMKBRPUPRC-PBFBIOBFSA-N	422.451	3.627	30	50	HHEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(Cc2nnc(CC)o2)C1	328605945	PVRDJYOLLKBATF-MRXNPFEDSA-N	408.506	3.522	30	50	HHEA	
COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/Cc1cccc(OC(F)F)c1	328606370	RHSRLXLZWOPANE-WMZOPIPTSA-N	409.433	3.755	30	50	HHEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc21	6073587	MLOQTECDDOBWAF-UHFFFAOYSA-N	420.454	3.805	30	50	HHEA	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O	5445618	IZMFDIPOWBCTNV-OAQYLSRUSA-N	416.433	3.574	30	50	HHEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	8426069	TYLKDVCGOAPAML-MRXNPFEDSA-N	417.215	3.846	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1	19799505	DHOMXWXHVGAWJS-LJQANCHMSA-N	414.458	3.858	30	50	HHEA	
CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3915122	DRSFVGQMPYTGJY-GNSLJVCWSA-N	400.515	3.546	30	50	HHEA	in-man
C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccccc2)S1)c1ccc([N+](=O)[O-])cc1	5101241	YELHSMJISFLNCU-BFTVFPACSA-N	411.443	3.776	30	50	HHEA	
C=CCOc1cccc(C(=O)NC[C@@H]2Cc3cc(F)cc(-c4cnccn4)c3O2)c1	12054783	QQYURKLOOKBUNQ-IBGZPJMESA-N	405.429	3.581	30	50	HHEA	
Cc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(C)c(Br)c32)cc1	18056643	DJSBPZJSWOAVLG-UHFFFAOYSA-N	403.305	3.709	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccccc2c1=O	19781622	RFPWYHMOHQJULO-HXUWFJFHSA-N	407.466	3.960	30	50	HHEA	biogenic
COc1ccc(/C=N/n2cc([N+](=O)[O-])cn2)cc1COc1cccc2cccnc12	20608075	HOGJPPMTCRWKSQ-FOKLQQMPSA-N	403.398	3.809	30	50	HHEA	
Cc1cc(NN=Cc2ccccc2)nc(NS(=O)(=O)c2ccccc2Cl)n1	252679780	RDSZSUMJMOBTIS-UHFFFAOYSA-N	401.879	3.685	30	50	HHEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCCC(=O)N1CCOCC1	6457439	RQGNSJYILJJWSY-UHFFFAOYSA-N	421.444	3.980	30	50	HHEA	
CC1(C)CC2=C(Sc3ccccc3N2)C(=O)[C@@H]1C(=O)C(=O)Nc1cccc(O)c1	100721895	OFFSRWOLIDPBSZ-QGZVFWFLSA-N	408.479	3.944	30	50	HHEA	
N/C(=N\OC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1	5065492	CFBPEOLXZNYMGV-UHFFFAOYSA-N	412.229	3.924	30	50	HHEA	
C=CCC(O)(CC=C)CNC1CCN(c2cccc(NC(=O)c3cccnc3)c2)CC1	11785632	BIVMZTZCCYDJQV-UHFFFAOYSA-N	420.557	3.776	30	50	HHEA	
COc1ccc2ccccc2c1/C=N/NS(=O)(=O)c1ccc(Br)cc1	1420909	AJFBQYRWIPOIFW-UDWIEESQSA-N	419.300	3.923	30	50	HHEA	
COc1ccc(OC)c(NC(=O)C[n+]2cn(Cc3ccccc3)c3ccccc32)c1	2532605	SEOUFLXUHLXXLC-UHFFFAOYSA-O	402.474	3.633	30	50	HHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(CCC(C)C)CC2)C1=O	12134772	BGUMFLCXYMJOKC-RUZDIDTESA-N	409.574	3.691	30	50	HHEA	
COc1cc(/C=N/N2CCN(c3ccccn3)CC2)ccc1OCc1ccccc1	100573901	XILOWLXOFRBKKY-NLRVBDNBSA-N	402.498	3.825	30	50	HHEA	
N#Cc1cc2c(nc1SCC(=O)NCCc1ccc(Cl)cc1)C1CCN2CC1	4623465	NBJUPOLXQGMMLJ-UHFFFAOYSA-N	412.946	3.755	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1	5885872	GJWMBQNTKLZFKV-KRWDZBQOSA-N	407.451	3.638	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1	6458866	CEEGJYXWMZBNMV-LJQANCHMSA-N	422.393	3.566	30	50	HHEA	
CCNC(=O)/N=C(\NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1	18192674	BGPLAFZFRCMFQZ-UHFFFAOYSA-N	413.913	3.558	30	50	HHEA	
O=[S@@]1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	103600799	RDYMFSUJUZBWLH-BEJSPLBDSA-N	406.929	3.690	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccsc1	4742226	IJXZRPGPNNLOHZ-LXIYXOSZSA-N	401.509	3.603	30	50	HHEA	
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(O)=NC2(C(F)(F)F)C(F)(F)F	1126186	WEEGXFDAIYSQRN-SECBINFHSA-N	414.346	3.902	30	50	HHEA	
O=C1N/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1cccc2ccccc12	11690105	UBEJOKYDDFOGFX-PPRFWAEMSA-N	404.451	3.912	30	50	HHEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3sccc3Cl)CC2)C1=O	14887403	JZTXEZBLYNORNM-IBGZPJMESA-N	409.939	3.530	30	50	HHEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1	19956507	XFVNOBYECDIVFG-JOCHJYFZSA-N	422.525	3.706	30	50	HHEA	
C[C@@H]1CO[P@](=O)([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O1	5722254	VCSNHCRYVZGOAM-GIKCVCJRSA-N	409.611	3.717	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(O)c1	6786077	OXESYAPAOSSIMJ-SFHVURJKSA-N	401.846	3.660	30	50	HHEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1	9462634	XYMJBDPFSKGTCC-MRXNPFEDSA-N	422.422	3.538	30	50	HHEA	
CC(C)/N=C(/O)c1cnn2c1C[C@@H](CNc1ccc([N+](=O)[O-])c3cnccc13)CC2	328602556	CBKUFASFPIOWPY-AWEZNQCLSA-N	408.462	3.727	30	50	HHEA	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@@]4(C)C3=CC[C@@]21C	257358400	UAVIQRCLRCDYPF-YIPJISHPSA-N	400.515	3.548	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccncc1	808736	CNNSCJDACOPSNX-VGOFRKELSA-N	404.466	3.625	30	50	HHEA	
CCc1c(C#N)c(N)nc2sc(C(=O)c3ccc(Br)cc3)c(N)c12	19534952	KHMLYNKPXYMATE-UHFFFAOYSA-N	401.289	3.888	30	50	HHEA	
CCc1ccccc1/N=C1\S[C@@H](CC(=O)NC)C(=O)N1Cc1ccc(C)c(F)c1	1875258199	OTQKYCGNAWVZQI-NWIBBQCFSA-N	413.518	3.964	30	50	HHEA	
Cc1ccc(S(=O)(=O)O[C@H]2CCC[C@@H](OS(=O)(=O)c3ccc(C)cc3)C2)cc1	101142140	IENSZYUGMWSURL-HDICACEKSA-N	424.540	3.725	30	50	HHEA	
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@]4(C)O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C	257357524	OMMDOKZNNZALJX-XKVGFPAOSA-N	404.547	3.802	30	50	HHEA	
CC(C)(C)OC(=O)n1ncc2c(Br)cc(B3OC(C)(C)C(C)(C)O3)cc21	1772572686	ZUOCARQRFNDDCC-UHFFFAOYSA-N	423.116	3.881	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1	9313355	NKSKUIXVLOPIME-LJQANCHMSA-N	419.368	3.912	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1	13552836	UFPBCKXLJNXGBZ-LJQANCHMSA-N	406.463	3.930	30	50	HHEA	
CN(C)c1ccc(/C=N/N2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1F	1875253880	PYDDMNNLPZZTRL-WGOQTCKBSA-N	416.456	3.721	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C(C)C)s3)[C@H]2c2cccnc2)o1	799378	GUZBBMJMFZROAN-HNNXBMFYSA-N	410.455	3.741	30	50	HHEA	
C=CCN1C(=O)[C@](O)([C@H]2CCc3ccccc3C2=O)c2cc(Br)ccc21	1066376	XVCHEWVBNQZVMA-KKSFZXQISA-N	412.283	3.615	30	50	HHEA	
COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(F)cc1	1101041	FRLFBGADZRGALY-GZIVZEMBSA-N	405.227	3.650	30	50	HHEA	
N#Cc1c(C(F)(F)F)cc(NCCCN2CCOCC2)n2c1nc1ccccc12	27571201	PBFCHJBCZCPOAV-UHFFFAOYSA-N	403.408	3.512	30	50	HHEA	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(OC(C)C)c1	245227765	OUVHIBISADZTJG-HWDGCLNSSA-N	408.498	3.648	30	50	HHEA	
COC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1	2573700	BRUUTWGPINYWMH-GOSISDBHSA-N	409.873	3.689	30	50	HHEA	
O=C(C[C@@H]1S/C(=N/N=C/c2cccc(Cl)c2Cl)NC1=O)Nc1ccccc1	16115143	XYZKKFPNIDFZES-MNUWJXFPSA-N	421.309	3.944	30	50	HHEA	
C=C[C@@H]1OCC[C@H]1CNC(=O)N1CCC(c2nccc(-c3ccc(F)cc3)n2)CC1	952892544	IAPAMAMHYZFLFN-RXVVDRJESA-N	410.493	3.763	30	50	HHEA	
COC(=O)c1cc(NC(=O)CCCC(=O)Nc2ccccc2C#N)cc2[nH]ccc12	242324371	ZARZXQLFENOIAW-UHFFFAOYSA-N	404.426	3.574	30	50	HHEA	
C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S1)c1ccccc1	5101428	LTMQMNMXUDCGHS-PDYUXYPTSA-N	410.455	3.566	30	50	HHEA	
CCNc1ncc(-c2cc(C(=O)N3CCC[C@@H](C#N)C3)c3ccc(F)cc3n2)cn1	63834127	COHSWLZURIEMSN-AWEZNQCLSA-N	404.449	3.638	30	50	HHEA	
CCCCCCOc1ccc(N2C(=O)C[C@@H](S/C(=N\CC)NCC)C2=O)cc1	13144056	SINCGSIIDIPGQV-GOSISDBHSA-N	405.564	3.996	30	50	HHEA	
C=CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21	707678	ABYATXRNYMANLA-UHFFFAOYSA-N	401.451	3.511	30	50	HHEA	aggregator
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1cccs1	8996672	MANIPKBHCWHTLE-GOSISDBHSA-N	411.458	3.752	30	50	HHEA	
CC[C@@H](CC#N)NC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2)c(F)cc1C	225521673	SZKAZJTVTKJDBT-AWEZNQCLSA-N	404.467	3.749	30	50	HHEA	
C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccccc2)S1)c1ccc([N+](=O)[O-])cc1	5101242	YELHSMJISFLNCU-LTNVFZTJSA-N	411.443	3.776	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccccc1[N+](=O)[O-]	12385069	FFCUXHPVMCBGKC-OACQNMCBSA-N	407.426	3.826	30	50	HHEA	
Cc1ccc(CCC(=O)N2C[C@@H]3CN(c4ccc(C#N)nc4)C[C@]3(C)C2)cc1Cl	1875338966	ROZTWVDODNYJDB-FDDCHVKYSA-N	408.933	3.833	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1cccc(Cl)c1	4718089	RMXZRUKMPOTRDY-AVYPCKFXSA-N	413.857	3.727	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1OC	9271656	LIFOSJNDXZHHAX-GOSISDBHSA-N	422.462	3.943	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(CC)cc1	1432345	VRPNFHHVMIRFPQ-JLHGSKIFSA-N	407.466	3.636	30	50	HHEA	
CC(C)Cc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(F)cc2)cc1	32575640	JNTWMGXWAYCADU-QRVIBDJDSA-N	400.479	3.727	30	50	HHEA	
COc1ccccc1Oc1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)n[nH]2)nc1	1875352093	SXEBEFMHRSAMFK-UHFFFAOYSA-N	412.409	3.792	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@@H](CC(=O)N[C@H](C)c2ccncc2)c2ccccc2)N=N1	2325899749	VBYNATBPTCTZKJ-NQIIRXRSSA-N	417.513	3.862	30	50	HHEA	
C=CC(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1	5838765	GFARQYQBWJLZMW-JYFOCSDGSA-N	419.393	3.567	30	50	HHEA	in-vitro
C=CCN(CC=C)Cc1ccc(OC)c(OC[C@@H](O)CN(C)Cc2ccccc2)c1	12302586	HLXVLYHLDJSRDJ-QHCPKHFHSA-N	410.558	3.741	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccc(Cl)cc2c1=O	19781814	GYIXNBCVNMWGLQ-LJQANCHMSA-N	413.857	3.977	30	50	HHEA	biogenic
CCOC(=O)c1sc(NC(=O)CCCOc2ccccc2OC)c(C#N)c1C	1903341	LAKXMSNLFOZXFO-UHFFFAOYSA-N	402.472	3.911	30	50	HHEA	
N#Cc1c(O)nc(SCC(=O)N2CCCc3ccccc32)nc1-c1ccccc1	796575	LOLFTDFVMJTAPD-UHFFFAOYSA-N	402.479	3.792	30	50	HHEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1	19582300	XRIBDQQGQBHQDT-QGZVFWFLSA-N	404.919	3.932	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@]2(CNC(=O)OC(C)(C)C)CC3CCC2CC3)N=N1	2325895069	YBGDXHSSUURCPS-BPZDKFOGSA-N	402.539	3.932	30	50	HHEA	
CCOc1ccc(CCNc2nc(C)c([N+](=O)[O-])c(COC)c2C#N)cc1OCC	19933509	ATILEKQDISGKSC-UHFFFAOYSA-N	414.462	3.768	30	50	HHEA	
O=C1c2ccccc2C(=O)N1N=Cc1cc(Br)cc(Br)c1O	254839374	HQGQFDIUHQQQJD-UHFFFAOYSA-N	424.048	3.547	30	50	HHEA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O/N=C(\N)Cc1ccc([N+](=O)[O-])cc1	4803913	JEHOHFBZUHHASV-SNVBAGLBSA-N	412.229	3.727	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1	6025496	QDMQTSOGWUYXCQ-LJQANCHMSA-N	405.841	3.909	30	50	HHEA	
COc1cc(OC)c(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(OC)c1	19849094	DMKSHFAGRCBKDW-OEAKJJBVSA-N	403.910	3.518	30	50	HHEA	
CCCCNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1	100156956	ULKWGFZMADFFGV-UHFFFAOYSA-N	410.514	3.665	30	50	HHEA	
C=CCOc1ccccc1CN1CCC([C@]2(CC)NC(=O)N(CC(=C)C)C2=O)CC1	12121946	MBMPXOHBGRCWMG-DEOSSOPVSA-N	411.546	3.740	30	50	HHEA	
CCCN1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)CC1	20568802	KQIHDXNQFFHYTF-MRXNPFEDSA-N	402.608	3.737	30	50	HHEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1	2501507	ZTDDRTJILKTRFB-UWJYYQICSA-N	411.498	3.718	30	50	HHEA	
O=C(CC1=C(c2ccccc2)CCC1=O)NC12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2	952975101	WHBQIGCRNKBMPS-FLCJAFJVSA-N	416.525	3.649	30	50	HHEA	
COc1cc2c(cc1OC)C1(CCN(c3nc(C)c(C)c(C)c3C#N)CC1)OCC2	1704336826	RNACMCUSTQIFKM-UHFFFAOYSA-N	407.514	3.964	30	50	HHEA	
C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21	13570305	STQRRBMMTROHPD-LDADJPATSA-N	403.825	3.594	30	50	HHEA	
C=CCC1(CC=C)CCCN1Cc1ccccc1OC[C@@H](O)CN1CCSCC1	15074567	DEHBWJJECYFUNW-QFIPXVFZSA-N	416.631	3.962	30	50	HHEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1	16807944	SCAIEJOTYAMZHM-VXLYETTFSA-N	418.866	3.772	30	50	HHEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)Cc2cccnc2)C1	328603323	FQNHQLRQEOIOBN-IBGZPJMESA-N	417.513	3.541	30	50	HHEA	
COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(OC)c(OC)c1OC	6166203	CDHRYYDLDMXYKI-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
N#Cc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1	4820875	ZNTAOLRKBPXSAD-UHFFFAOYSA-N	400.847	3.904	30	50	HHEA	
N#Cc1cccc(-c2nc(NC(=O)c3ccc4c(c3)nc(O)n4C3CCCC3)n[nH]2)c1	1875331726	ACWJVTGFOQSLCO-UHFFFAOYSA-N	413.441	3.766	30	50	HHEA	
C/C(=C\C(=O)N1C[C@@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12)c1ccccc1OC(F)F	221678061	IHMDHLNDNUOASR-HFMYMJSYSA-N	423.419	3.563	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	18062988	FKVWRADRRPJAPT-HXUWFJFHSA-N	415.405	3.768	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	9088140	NXDJIBMSTDYRBG-LJQANCHMSA-N	401.378	3.773	30	50	HHEA	
N#Cc1ccc(C(=O)Nc2ccnn2Cc2ccccc2Br)nc1Cl	253630135	LJCFENRCGPDXBA-UHFFFAOYSA-N	416.666	3.866	30	50	HHEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)cc1	4986745	IKAXMMKNSKDALU-AEFFLSMTSA-N	407.466	3.717	30	50	HHEA	
CC(=O)N=C1C=CC2=S=C(/C=C/C=C/C=C\N(C)c3ccccc3)N(CCO)C2=C1	334157238	HHZCODWNTFBDNJ-SHBJIXPKSA-N	419.550	3.534	30	50	HHEA	
C=CCOc1ccccc1C(=O)N1CCC[C@H](c2nccn2Cc2ccncc2)C1	95509797	GYHKCJQOPAKIPE-FQEVSTJZSA-N	402.498	3.911	30	50	HHEA	
CC1(C)CC(=O)C=C(C(=O)N2CC[C@]3(CCCN(CCCc4ccccc4)C3)C2)O1	12464208	LZDSXQAVACNRNK-VWLOTQADSA-N	410.558	3.586	30	50	HHEA	
CS(=O)(=O)c1ccc(C#N)cc1N[C@@H]1CCc2c1ccc(F)c2Br	2325829143	ACIBPEHEIZVTJT-CQSZACIVSA-N	409.280	3.963	30	50	HHEA	
CCCC(=O)C1=C(Nc2ccc(OC)cc2OC)CC(C)(C)[C@H](C(=O)OC)C1=O	805854	IGZWWFHRBRLZIM-IBGZPJMESA-N	403.475	3.527	30	50	HHEA	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c1	5465547	WBABWPJZPOFNOA-QFIPXVFZSA-N	419.481	3.705	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C)o2)cc1	5565096	BWXFMHYNIOPZMP-FXAWDEMLSA-N	411.454	3.744	30	50	HHEA	
CC(C)(O)C#Cc1cccc(C(=O)N[C@H]2CCCN(CCCc3ccccc3)C2)c1	11934405	HBWXHAVAUFTDIG-DEOSSOPVSA-N	404.554	3.636	30	50	HHEA	
CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@H]1CCCN(CCCc2ccccc2)C1	12199910	SEDWPMFHUSRMOU-VWLOTQADSA-N	418.581	3.978	30	50	HHEA	
CC1(C)C=C2C(=C(O)C[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)C2(C#N)C#N)C(=O)C1	22034811	HPZUCCSFDZYCEE-GFCCVEGCSA-N	407.382	3.582	30	50	HHEA	
COc1ccc([C@H]2O[C@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1OC	253471028	KOXABGYGDJAISI-MOPGFXCFSA-N	423.259	3.806	30	50	HHEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1	19582297	XRIBDQQGQBHQDT-KRWDZBQOSA-N	404.919	3.932	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1cccs1	2396422	JBYNKRXSPMSSID-UHFFFAOYSA-N	416.528	3.941	30	50	HHEA	
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253504086	NMRMMCZURGCYED-ZNVITUPCSA-N	403.519	3.727	30	50	HHEA	
C=CCn1c(CNC(=O)[C@H]2CCOC(C)(C)C2)nnc1SCc1cccc(C)c1	15004015	ZPMIFDOOKKKAGM-SFHVURJKSA-N	414.575	3.886	30	50	HHEA	
O=S(=O)(Oc1ccccc1/C=N/NC(=S)Nc1ccccc1)c1ccccc1	2970475	WQOGFXKGDQLONI-RCCKNPSSSA-N	411.508	3.775	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	6812947	RHMTZGWRWVBMTQ-IBGZPJMESA-N	410.426	3.518	30	50	HHEA	
C=CCN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)SC1=S	12343695	KFIUTZKPQHPAMP-OQLLNIDSSA-N	415.448	3.730	30	50	HHEA	
N#Cc1ccc(NC(=O)CN2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)cc1	328607193	VGMGAKSSYUJRQF-LJQANCHMSA-N	405.433	3.913	30	50	HHEA	
N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1	1857799659	RFGKZQTWOLXZQA-UHFFFAOYSA-N	407.495	3.857	30	50	HHEA	
CC(C)(O)C#Cc1ccc(CN2CCc3ccc(NC(=O)[C@H]4CCCO4)cc3C2)s1	12714565	RGMZQOFXXUQOCW-JOCHJYFZSA-N	424.566	3.546	30	50	HHEA	
CC(=O)Nc1ccccc1N/C=C1\C(=O)C(C)(C)Oc2cc3ccc(=O)oc3cc21	2813712	OZCBJEOCMSSPOM-VBKFSLOCSA-N	404.422	3.945	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2sc(C)c(C)c2c1=O	1772352	JMNDDYJEKGENPY-UHFFFAOYSA-N	416.553	3.925	30	50	HHEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)cc1	2568419	WBTSWSAOFUQUOO-HZHRSRAPSA-N	408.479	3.835	30	50	HHEA	
CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccnc2)s1	4951892	LZJUAWCMEZMDHC-CQSZACIVSA-N	412.496	3.901	30	50	HHEA	
C=C(Cl)Cn1c(=O)c(CN[C@H]2CCOC(C)(C)C2)cc2cc(OC)c(OC)cc21	12157056	LVOKTLUCSIMVNS-KRWDZBQOSA-N	420.937	3.818	30	50	HHEA	
COc1ccccc1C(=O)Nc1ccc2c(c1)CN(C(=O)C#Cc1ccccc1)CC2	12704825	VXMWBLFILZNDQN-UHFFFAOYSA-N	410.473	3.884	30	50	HHEA	
O=C(NC[C@@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1)c1cc2ccccc2[nH]1	14975294	NESNVLUQEHBWEZ-QFIPXVFZSA-N	415.537	3.544	30	50	HHEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)o1	252428514	JKQPECWDYAOZKA-BVUDELPVSA-N	417.421	3.550	30	50	HHEA	
CCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C	256427567	GPNHMOZDMYNCPO-UJCVZYHKSA-N	402.531	3.772	30	50	HHEA	
CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2cc(Br)ncc21	396153495	CMRCYVIXCKDWHF-UHFFFAOYSA-N	423.116	3.881	30	50	HHEA	
C=CCOc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc1OC	16156475	ANAAKBGERGOYGY-LFIBNONCSA-N	423.381	3.675	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nncs2)cc1	8744030	AVWBETWPCOWMMH-KRWDZBQOSA-N	407.451	3.638	30	50	HHEA	
C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)c2cccnc2)CC1	14972121	GQGGMLIBLBIRJN-UHFFFAOYSA-N	417.513	3.932	30	50	HHEA	
O=C(C[C@@H]1S/C(=N\N=C\c2ccccc2)NC1=O)Nc1ccc(Cl)cc1Cl	15767458	KNXFVQIHJKJYEC-LKKXKRCMSA-N	421.309	3.944	30	50	HHEA	
CC(C)(C)c1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(F)cc2)cc1	32575577	PZPBSUWWKZGRKX-QRVIBDJDSA-N	400.479	3.826	30	50	HHEA	
CC(C)(C)OC(=O)N1CCC(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	219093173	GMSOKHYUUMJRGM-UHFFFAOYSA-N	402.344	3.797	30	50	HHEA	
COC(=O)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC	238791323	RQPRQESULBQBMV-UHFFFAOYSA-N	403.434	3.697	30	50	HHEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2cnc3c(c2)CCCC3)C1	1857736455	PRJOXPOZLREYKL-SFHVURJKSA-N	405.498	3.772	30	50	HHEA	
CN(Cc1cc(O)n2ncc(C#N)c2n1)[C@@H](c1cccc(Cl)c1)c1ccccn1	1875330816	DBOQHIDEZJSANZ-FQEVSTJZSA-N	404.861	3.576	30	50	HHEA	
COC(=O)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1	19536160	NGNQTQWXXVDCDN-OAQYLSRUSA-N	409.482	3.927	30	50	HHEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1	19770426	AQOKXQBSCRJRNZ-DYESRHJHSA-N	411.498	3.718	30	50	HHEA	biogenic
N#Cc1ccccc1Sc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(N)=O	1058515	MNBZXUFUKSFRIQ-LJQANCHMSA-N	401.491	3.536	30	50	HHEA	
C=C(C)Cn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3	1112928	HOZCTYSYMGCHKW-UHFFFAOYSA-N	415.540	3.524	30	50	HHEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(CCCC2=O)N1	2064246	QPSLBEHWAYDYRU-HSZRJFAPSA-N	419.477	3.982	30	50	HHEA	
COc1ccc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)cc1[N+](=O)[O-]	2872764	USMLTRRVUSFOMW-UHFFFAOYSA-N	403.416	3.663	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	9015241	NLUBJGSVUDYSMD-IBGZPJMESA-N	401.378	3.773	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1	35877267	NQIWCJXUGFQTPM-XNAIMREJSA-N	417.889	3.516	30	50	HHEA	
CCOc1ccc([C@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1OC	245324880	BKQCVAYICJIEKI-XHIHJMKYSA-N	406.442	3.603	30	50	HHEA	
CC(C)c1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	19851409	LMMSCJMQRKXZQB-UHFFFAOYSA-N	418.541	3.890	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1	5013465	XGEUUWGTTNKQQR-QGZVFWFLSA-N	416.271	3.674	30	50	HHEA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12	100893443	HWSWHKDGQZHUPT-KRHSPBAQSA-N	413.452	3.970	30	50	HHEA	
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1	101642918	WREMEDARWKIYJK-GXSJLCMTSA-N	416.268	3.979	30	50	HHEA	biogenic,in-vitro
C#CCCC1(CCC(=O)NC[C@@]23CCC[C@@H](CN(C(=O)OC(C)(C)C)C2)C3)N=N1	2325895054	WIZRDVKVWUXVLF-UTKZUKDTSA-N	402.539	3.886	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c(C)c1	914475	KRWJFYUXJRZRPA-NRFANRHFSA-N	415.449	3.572	30	50	HHEA	
Cc1cccc(NC(=O)C[C@@H]2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)c1C	5101963	DRAAUEIFBIMKDH-HOIQBIFOSA-N	420.538	3.960	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2F)cc1	17948652	FMYVYWDQLHWWIV-HXUWFJFHSA-N	413.445	3.839	30	50	HHEA	
COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)c1	4952165	JVULAGQHNUFERG-OAQYLSRUSA-N	423.465	3.919	30	50	HHEA	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Cc1ccc(C)cc1	7759455	PDDBDRWJMNJSHQ-UHFFFAOYSA-N	407.470	3.820	30	50	HHEA	
Cc1ccc(-c2cc(N)n(S(=O)(=O)c3oc(-c4ccc(C)cc4)nc3C#N)n2)cc1	1857799683	SYLWIKBDWVQVHJ-UHFFFAOYSA-N	419.466	3.513	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1	19762038	INISUTIWWIZODB-XXBNENTESA-N	418.493	3.633	30	50	HHEA	
O=C1NC(c2ccccc2)=C(C(=O)c2ccccc2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)N1	20271881	SUSIAANARKPWKU-OAQYLSRUSA-N	415.405	3.949	30	50	HHEA	
O=C1c2ccc([N+](=O)[O-])cc2N[C@H](c2ccccc2O)N1/N=C/c1ccccc1O	719891	DABGSCBQCYLNRO-CNSRZQHFSA-N	404.382	3.607	30	50	HHEA	
Cc1c([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nn1C	2781595	OIMBUSLHFAYFDI-LLVKDONJSA-N	401.492	3.973	30	50	HHEA	
COc1ccc(OC)c(C(=O)COc2ccc3c(c2)O/C(=C/c2cccn2C)C3=O)c1	218085800	JLQDRSIYFYMQMZ-FOKLQQMPSA-N	419.433	3.920	30	50	HHEA	biogenic
COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\c1ccccc1	2825652	DVCXGPXWAUOOBP-ZABCRHKISA-N	411.527	3.992	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCCN(C(=O)c3cc(C)nc4ccccc34)CC2)N=N1	2325899870	BTSADCWOXFFUGC-UHFFFAOYSA-N	417.513	3.573	30	50	HHEA	
O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1	4210000	OVJSTTZWOGKZCV-HJGVJQNMSA-N	406.463	3.618	30	50	HHEA	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(Cl)cc1OC	4631908	IEXSNLGYPJOVMY-LJQANCHMSA-N	405.878	3.888	30	50	HHEA	
CC(C)(C)c1cc(Br)cc(/C=N/c2cccc3c(=O)[nH][nH]c(=O)c23)c1O	13476075	APYVMGBRQCZRFJ-ZVBGSRNCSA-N	416.275	3.733	30	50	HHEA	
C#CCN(C(=O)c1cnc(Nc2ccc(F)c(F)c2)c(Cl)c1)C1CCN(C)CC1	2325828625	MTIXETFJZRBDMY-UHFFFAOYSA-N	418.875	3.926	30	50	HHEA	
C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)N=N1	2325900249	QXWFOOPZWGXQOW-UHFFFAOYSA-N	424.526	3.800	30	50	HHEA	
C=CCN1C(=O)[C@@](O)([C@H]2CCc3ccccc3C2=O)c2cc(Br)ccc21	1066377	XVCHEWVBNQZVMA-HRAATJIYSA-N	412.283	3.615	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1[N+](=O)[O-]	1134961	FFCUXHPVMCBGKC-CCMJGWDWSA-N	407.426	3.826	30	50	HHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccccc2F)cc1	6564926	BMZDVNQRBBIEKE-FQEVSTJZSA-N	411.429	3.615	30	50	HHEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)cc2)s1	13570896	VDQYRVSNSLXGDO-AWEZNQCLSA-N	401.831	3.876	30	50	HHEA	
Cc1ccccc1N1CCN([C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)CC1	19227105	MJUQZRRGXRQGCQ-SANMLTNESA-N	417.597	3.516	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1coc2ccccc2c1=O	19781623	RFPWYHMOHQJULO-FQEVSTJZSA-N	407.466	3.960	30	50	HHEA	biogenic
COc1ccc(-n2ncc(C#N)c2NC(=O)c2cc(C(C)(C)C)nn2C)cc1Cl	1857531451	WJGYHVOCMWDDCE-UHFFFAOYSA-N	412.881	3.689	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)cc1OC	815902	JWJXLFHPQPNNPD-DLQQFWPKSA-N	422.481	3.935	30	50	HHEA	
O=C1C=CC(=O)[C@H]2CC3=C(CC4=C(C3)CC3=C(C4)C[C@@H]4C(=O)C=CC(=O)[C@@H]4C3)C[C@H]12	257357416	NXBLOLIOKMGRLM-MYGLTJDJSA-N	400.474	3.932	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	18355208	JFLDDMPVAHDIRG-NRFANRHFSA-N	408.498	3.534	30	50	HHEA	
C=C(C)CN1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1	5270540	NBZWFQZYJNZUTD-UHFFFAOYSA-N	421.545	3.728	30	50	HHEA	
CN1C(=O)C[C@@H](C/N=C(/O)c2cccc(F)c2)[C@@H]1c1cnn(-c2ccc(F)cc2)c1	328604811	LDEIWKVTBCVABP-YCRPNKLZSA-N	410.424	3.675	30	50	HHEA	
C=CCNc1ncnc2c(S(=O)(=O)c3ccccc3)cn(Cc3ccccc3)c12	820488691	CKYAOJCCBGLHTL-UHFFFAOYSA-N	404.495	3.910	30	50	HHEA	
CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCc2cccs2)cc1	14992794	KYITYXRWSZYJEZ-QFIPXVFZSA-N	422.594	3.789	30	50	HHEA	
O=C(C[C@@H]1S/C(=N\N=C\c2ccccc2)NC1=O)Nc1cccc(Cl)c1Cl	15768056	BUMDBVVOBQKNEV-MNUWJXFPSA-N	421.309	3.944	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccs2)cc1	5408545	FGSUAAQEBOFXEG-VQIMIIECSA-N	413.495	3.904	30	50	HHEA	
CCNc1ncc(-c2cc(C(=O)N3CCC[C@H](C#N)C3)c3ccc(F)cc3n2)cn1	63834122	COHSWLZURIEMSN-CQSZACIVSA-N	404.449	3.638	30	50	HHEA	
COCCn1cc([C@H]2[C@H](C/N=C(/O)c3ccccc3C)CC(=O)N2C(C)(C)C)cn1	328608504	ZDOGGRBZLIUJOK-LAUBAEHRSA-N	412.534	3.531	30	50	HHEA	
CC(C)c1ccc(-n2nnnc2SCC(=O)N(C)Cc2cc(C#N)ccc2F)cc1	1875253429	BCQAHPDYFRSLQE-UHFFFAOYSA-N	424.505	3.547	30	50	HHEA	
C=CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(C)cc1	2898267	XIQBBHJAMUHBEJ-XDHOZWIPSA-N	409.305	3.635	30	50	HHEA	
C=CCOc1cccc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)c1	55384217	WHUOJVYBXJMAMC-OAQYLSRUSA-N	423.532	3.817	30	50	HHEA	
CSc1ccc(Cn2c(O)nc3ccc(OC(F)(F)F)cc3c2=O)cc1C#N	2325821269	ATYSRMJWPMNWQB-UHFFFAOYSA-N	407.373	3.643	30	50	HHEA	
C=CCN1C(=O)[C@H](Cc2ccc(OC)cc2)S/C1=N\N=C/c1ccccc1OC	5048126	SSDXNXKFOMOXIA-WZFXERHHSA-N	409.511	3.766	30	50	HHEA	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccs3)cc2)n1	5090760	KKKJYPRCZYWBOV-KTKRTIGZSA-N	414.512	3.764	30	50	HHEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(OCC)c(OC)c2)cc1	6876048	HYYLHDPVXDODMM-FYJGNVAPSA-N	413.503	3.617	30	50	HHEA	
C=CCN(CC=C)C(=O)c1ccccc1OC1CCN(C(=O)c2cccnc2)CC1	15076320	QUDJCQNIQMSEJR-UHFFFAOYSA-N	405.498	3.579	30	50	HHEA	
C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)c1ccc(F)cc1	15162810	BMQRKVPGVDAKOR-IMQYADFFSA-N	418.881	3.793	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(O)c1	100745576	PGEQXBVYWKTQPQ-WAIKUNEKSA-N	419.477	3.935	30	50	HHEA	
C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1	100518396	QLZCUTLVDDTVHF-IMQYADFFSA-N	418.881	3.793	30	50	HHEA	
N#Cc1ccc(-c2ccc(OC(=O)C[S@@](=O)c3ccccc3[N+](=O)[O-])cc2)cc1	2847206	BSCSHZUQIRBLPZ-LJAQVGFWSA-N	406.419	3.847	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1)c1ccc(F)cc1	18114479	QZVUYFKSADELKS-FQEVSTJZSA-N	404.397	3.705	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)cc1OC	12385051	JWJXLFHPQPNNPD-ZTHZXAOBSA-N	422.481	3.935	30	50	HHEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1	2544584	HCHCDDWYFUJPAX-AMYLNKINSA-N	410.459	3.783	30	50	HHEA	
N#Cc1cccc(NC(=O)NCc2cc(Br)cc(Br)c2N)c1	2325820593	GEBDFKZBHUADPD-UHFFFAOYSA-N	424.096	3.987	30	50	HHEA	
C#CCCC1(CCNC(=O)c2cnn(-c3ncccc3Cl)c2C(F)(F)F)N=N1	2325893664	PVJJYIBFABLACL-UHFFFAOYSA-N	410.787	3.635	30	50	HHEA	
O=C(CC1=C(c2ccccc2)CCC1=O)N[C@@H]1CCCN(Cc2cccc(O)c2)C1	827801510	NKSZFFLALKZRED-HXUWFJFHSA-N	404.510	3.680	30	50	HHEA	
C#CCCC1(CCC(=O)NC[C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)N=N1	2325886112	QXBXSLATBRJEED-OAQYLSRUSA-N	400.482	3.856	30	50	HHEA	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc(OCC)c1O	2978402	WQHNERUPMMQEMA-LDADJPATSA-N	420.465	3.803	30	50	HHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1	2069382	ZBBGTHLZTQZNQY-NRFANRHFSA-N	413.514	3.879	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1	5118802	LWBHEPVXMYBLDR-IBGZPJMESA-N	415.873	3.963	30	50	HHEA	
COc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1Br	9334906	NHTYJQJCFIIIMA-VXLYETTFSA-N	419.304	3.799	30	50	HHEA	
C=CCOc1ccccc1CN1CCC[C@H](CNC(=O)COc2ccccc2OC)C1	12571466	UPRZRCFQKRPNHQ-HXUWFJFHSA-N	424.541	3.667	30	50	HHEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1	19956502	XFVNOBYECDIVFG-QFIPXVFZSA-N	422.525	3.706	30	50	HHEA	
N#Cc1ccc(COc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)cn1	68200690	QZXABVVSCDZCLR-UHFFFAOYSA-N	410.437	3.590	30	50	HHEA	
COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)ccc1Cl	105212344	PVISJDAFMKJJTQ-MZUTXNOCSA-N	424.840	3.528	30	50	HHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OC)c1	3669401	MPKJSJSYGKVQBP-FQEVSTJZSA-N	417.527	3.665	30	50	HHEA	
O=C(Nc1ccc(O)cc1)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F	97950871	WFXSPTAOTYGKIN-UHFFFAOYSA-N	416.171	3.627	30	50	HHEA	
CCCCc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(OC)cc2)cc1	17089259	REKVKQAHXWLTGY-HAHDFKILSA-N	412.515	3.740	30	50	HHEA	
C=CCNC(=O)c1c(NC(=O)COc2ccccc2OC)sc2c1CCCC2	2677502	FYOHNBNJGUUUDC-UHFFFAOYSA-N	400.500	3.569	30	50	HHEA	
Cn1cc(C(=N)O)c([C@@H]2CCCN(/C(O)=N/[C@H](c3ccccc3)c3ccco3)C2)n1	328604669	KUHYBVCEYJCHGL-OXQOHEQNSA-N	407.474	3.779	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@@H](CC(=O)N[C@@H](C)c2ccncc2)c2ccccc2)N=N1	2325899750	VBYNATBPTCTZKJ-RXVVDRJESA-N	417.513	3.862	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccs1	2265157	SNHVQGYGBHBRMC-UHFFFAOYSA-N	414.512	3.695	30	50	HHEA	
Cc1ccc(S(=O)(=O)N(/C(N)=N/c2nc(C)cc(C)n2)c2ccc(C)c(C)c2)cc1	4008859	FSWGHAOECINOMX-UHFFFAOYSA-N	423.542	3.860	30	50	HHEA	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1	4677929	OQVPUBXQIUYEOL-UHFFFAOYSA-N	419.554	3.572	30	50	HHEA	
COc1ccc(Br)cc1/C=C/C(=O)c1ccc(OS(C)(=O)=O)cc1	6485581	FOXOGMOJRQFTER-WEVVVXLNSA-N	411.273	3.692	30	50	HHEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)cc1[N+](=O)[O-]	105213027	CELONTQVWDTBAW-GFXPAPFISA-N	405.410	3.694	30	50	HHEA	
C=C(C)CN(CC)[C@H]1CCc2c(sc3ncn(CCc4ccccn4)c(=O)c23)C1	299780034	BBFDVZPBGTUKTA-SFHVURJKSA-N	408.571	3.851	30	50	HHEA	
COc1ccc(CCC(=O)N(CC/N=C(/C)O)c2ccc(Br)cn2)cc1	328589880	JYSGMHHXEITLKV-UHFFFAOYSA-N	420.307	3.795	30	50	HHEA	
CN(C)c1ccc(C/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)cn1	328603979	HZDSXTNWKOARGV-RXVVDRJESA-N	409.465	3.707	30	50	HHEA	
CC1(C)OB(c2cc3c(Cl)ncnc3n2COCC[Si](C)(C)C)OC1(C)C	585670606	KSFKKSLCGKTHOM-UHFFFAOYSA-N	409.799	3.696	30	50	HHEA	
N#Cc1c[nH]c(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)c1	1857704109	DTCIDXOAJBKISU-OAQYLSRUSA-N	406.530	3.598	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCC[C@H](c3n[nH]cc3NC(=O)C3CCCC3)C2)N=N1	2325886128	UEARPFQZHVXCDM-KRWDZBQOSA-N	410.522	3.600	30	50	HHEA	
CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ncn[nH]1	22018785	HUWLNVNYFRMEKG-CHRNVFDFSA-N	416.532	3.588	30	50	HHEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(c2ncccc2C#N)C1	328605403	NGBQBEXNURWRGK-GOSISDBHSA-N	400.486	3.847	30	50	HHEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	836126	TYLKDVCGOAPAML-INIZCTEOSA-N	417.215	3.846	30	50	HHEA	
C=CCCC(=O)N(Cc1cc2cc3c(cc2nc1N(C)C)OCO3)C[C@@H]1CCCO1	20323816	XDIWRBPAPQHYPJ-SFHVURJKSA-N	411.502	3.503	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1	95393466	LOUAWXDRBRCSJV-NRFANRHFSA-N	419.456	3.999	30	50	HHEA	
C=CCn1c(=O)c(-c2c(O)c3ccccc3n(CC=C)c2=O)c(O)c2ccccc21	169571866	KVIRSXVCJFHKIC-UHFFFAOYSA-N	400.434	3.767	30	50	HHEA	
O=[S@@]1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	169731002	RDYMFSUJUZBWLH-JOHDBXKQSA-N	406.929	3.690	30	50	HHEA	in-vitro
O=C1C(Nc2cccc(C(F)(F)F)c2)=C(N2CCOCC2)C(=O)c2ccccc21	4008118	APDVWPPTAYPKPP-UHFFFAOYSA-N	402.372	3.740	30	50	HHEA	
C=CCC1(S(=O)(=O)NC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)CC1	2325736012	DVZCAHJXVAGQNY-SOFGYWHQSA-N	402.447	3.581	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1	1464646	UHWAHXKXSALGJE-GOSISDBHSA-N	421.478	3.946	30	50	HHEA	
C=CCNC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1ccc(OCC(C)C)cc1	12382354	SEDJCNLZDREQCJ-JCMHNJIXSA-N	408.498	3.803	30	50	HHEA	
Cc1c(CN2CCC3(CC2)CN(C[C@H](C)c2ccccc2)C(=O)O3)cc(C#N)n1C	72421036	IQRKSJJQFMZOOR-SFHVURJKSA-N	406.530	3.796	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1	95395312	VAGGKSLPQWYIMU-LJQANCHMSA-N	422.872	3.600	30	50	HHEA	
COCc1cc(C)nc(SCC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)c1C#N	983477	ZUBUAITWMDFHMU-UHFFFAOYSA-N	419.890	3.579	30	50	HHEA	
C=CCNc1cc(N2CCN(C(=O)c3ccc(OCCC)cc3)CC2)ccc1[N+](=O)[O-]	4740943	QJPIZVZETFRDEE-UHFFFAOYSA-N	424.501	3.944	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC)cc1OC	4986673	SCSVAMRECPYAAV-DOTOQJQBSA-N	407.466	3.717	30	50	HHEA	
C=CCn1nc(-c2ccc(N(C)C)nc2)nc1-c1ccc2c(c1)C(C)(C)C(=O)N2C	2325872509	AXCVABIHZLWEAU-UHFFFAOYSA-N	402.502	3.513	30	50	HHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	2925711	LYSOIDAIHOGYHN-FQEVSTJZSA-N	415.511	3.680	30	50	HHEA	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	4987501	CEOIAMAPUQKKOV-WBVHZDCISA-N	407.466	3.717	30	50	HHEA	
Cc1cc(C)c(C#N)c(SC[C@H](O)CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1	1142095	QELZQMGXQCWJCO-KRWDZBQOSA-N	418.584	3.795	30	50	HHEA	
COc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1OCc1ccccc1	100627064	OCGGKTXWDVQFMT-NLRVBDNBSA-N	402.498	3.825	30	50	HHEA	
N#C[C@]1(C(N)=O)[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21	245240500	XNGOCAXWCZNQQO-ZOJNDGCKSA-N	419.484	3.933	30	50	HHEA	
Cc1nn(C)c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1[N+](=O)[O-]	2781628	OFOYCZOABSYURM-LLVKDONJSA-N	401.492	3.973	30	50	HHEA	
C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc([N+](=O)[O-])cc1	4567966	CPNCAWRSKRBZGU-PCLIKHOPSA-N	424.509	3.597	30	50	HHEA	
COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC	19639769	ZBVOSRVUYAZOQL-FQEVSTJZSA-N	415.486	3.632	30	50	HHEA	
CCOc1ccc([C@@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1OC	245324879	BKQCVAYICJIEKI-MOXQZVSFSA-N	406.442	3.603	30	50	HHEA	
Cc1c(C#N)c(N2CCN(c3nnc(C(F)(F)F)s3)CC2)nc2ccccc12	1148350024	CRDMNKXRIXPTJI-UHFFFAOYSA-N	404.421	3.612	30	50	HHEA	
CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\C=C\c3ccccc3)NC2=O)cc1	6508512	IOVYOQAVDQLIOL-WNXJXSQZSA-N	422.510	3.701	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC	17092979	GUCVVXLQCXVZEN-RDJZCZTQSA-N	422.437	3.616	30	50	HHEA	
COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2csc3ccccc23)C1	328603540	GJRDRGORFUODOK-CQSZACIVSA-N	412.515	3.595	30	50	HHEA	
O=C1Nc2ccccc2/C1=N/N=C/c1cc(Br)cc(Br)c1O	1036697	HGVZIVPEFORADV-CNHKJKLMSA-N	423.064	3.693	30	50	HHEA	
COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)c(OC)c1	11753622	XRRXOHDSMOCZHN-NRFANRHFSA-N	421.537	3.921	30	50	HHEA	
CCOc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521816	AABVSYKHNFSGOL-ZVBGSRNCSA-N	412.298	3.778	30	50	HHEA	
C=C(Cl)Cn1c(=O)c(CNC2CCN(C(=O)OCC)CC2)cc2ccc(C)cc21	12456562	PGJUANGAXDOFIP-UHFFFAOYSA-N	417.937	3.773	30	50	HHEA	
CC1(C)CCCN(C(=O)c2cccc(NC(=O)[C@@H]3Cc4ccccc4O3)c2)[C@H]1C#N	225494957	LENMCEWCHVFNGJ-SFTDATJTSA-N	403.482	3.783	30	50	HHEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc(Cl)cc1	721211	HIMZXLAHVUSIII-OAHLLOKOSA-N	407.651	3.987	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccco1	20293826	ADBIUYKQOWQIGA-VFNWGFHPSA-N	424.497	3.523	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1	95393470	OPIUQFIMTHKVSE-NRFANRHFSA-N	401.466	3.860	30	50	HHEA	
CC(C)(O)C#Cc1cccc(C(=O)NC2CCN(Cc3ccccc3Cl)CC2)c1	952980268	WQVBAOFRXPEXHV-UHFFFAOYSA-N	410.945	3.857	30	50	HHEA	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3C[C@H](O[C@H]4CCCCO4)[C@H]2CC3(C)C)cc1	1501070001	WPVMQDGRXBVRGJ-WGWWXUOXSA-N	420.575	3.997	30	50	HHEA	
Cc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)o1	5647459	MFZGANZOTVJICY-FULVDIRDSA-N	404.879	3.500	30	50	HHEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@@](CO)(CCc3ccccc3)C2)c1	12442746	UCPZBDLKNWVMCG-AREMUKBSSA-N	405.538	3.657	30	50	HHEA	
N=C(N/N=C\c1ccc(Br)cc1)N/N=C\c1ccc(Br)cc1	32620577	GGHXKKZQNZZKCW-QJUDHZBZSA-N	423.112	3.694	30	50	HHEA	
COC(=O)c1cccc2c1c(B1OC(C)(C)C(C)(C)O1)cn2C(=O)OC(C)(C)C	169936262	ACUCCQRPBRAWJS-UHFFFAOYSA-N	401.268	3.510	30	50	HHEA	in-vitro
Cc1cc(NC(=O)c2cc(Cl)ccc2OCC#CI)no1	2506212	IUKFVSRUSOHUQA-UHFFFAOYSA-N	416.602	3.663	30	50	HHEA	
O=C(C#Cc1ccccc1)N1CCC[C@@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1	12315640	MBQICJRYKPXXGB-FQEVSTJZSA-N	420.940	3.778	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	13161740	RHMTZGWRWVBMTQ-LJQANCHMSA-N	410.426	3.518	30	50	HHEA	
C=C(Cl)CSc1nnc(CNC(=O)c2cncs2)n1-c1ccc(OC)cc1	14970035	DKKULQSGEBWRBQ-UHFFFAOYSA-N	421.935	3.507	30	50	HHEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2cccc3c2CCC3=O)C1	1857722021	CETGXBQLYLVWKJ-QGZVFWFLSA-N	404.466	3.627	30	50	HHEA	
C=CCn1c(SC[C@@H]2CCNC(=O)CC2)nc2sc3c(c2c1=O)CCCC3	1458820236	RTYRLKOUQWXZIZ-ZDUSSCGKSA-N	403.573	3.531	30	50	HHEA	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1Cl	6491890	ZRDRTLDKDZNBPX-MDWZMJQESA-N	414.266	3.605	30	50	HHEA	
CN(C)c1nc(C/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2Cc2ccccc2)cs1	328608275	YNEKWTPFVZLWBG-HKUYNNGSSA-N	411.531	3.688	30	50	HHEA	
COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/C[C@@H](O)c1ccc2ccccc2c1	328604150	IQDWMGNNTCPUGT-WWNPGLIZSA-N	423.513	3.841	30	50	HHEA	
CC(=O)/C(=C\Nc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)Nc1ccccc1	4531778	LXLNYTLDZPMROU-XSFVSMFZSA-N	410.429	3.986	30	50	HHEA	
C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1	2988458	NBXJEMKRAMUHKE-GDNBJRDFSA-N	415.232	3.672	30	50	HHEA	
CC(C)(C)c1ccc(NC(=O)CSc2sc3c(=O)[nH]c(O)nc3c2C#N)cc1	4987731	SCGUKFBSDPIMFS-UHFFFAOYSA-N	414.512	3.590	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1	6786230	LXZJVTQHLRXFOU-QGZVFWFLSA-N	416.271	3.674	30	50	HHEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CCCC[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	100253901	MDNOTLODSMKMDL-WOJBJXKFSA-N	424.540	3.725	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)ccc2OC)cc1	4986743	WBFADTQKCNUZCH-HNAYVOBHSA-N	407.466	3.717	30	50	HHEA	
COc1ccc(CN(C(=O)N2C[C@H](OC)C[C@@H]2C=O)c2ccc(Cl)cc2)cc1	44126964	GSRZGPLJULGGLN-UYAOXDASSA-N	402.878	3.763	30	50	HHEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(C)C)cc1	20101302	KVQNRFWSJNKVBP-JOCHJYFZSA-N	422.525	3.706	30	50	HHEA	
Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1Cl	650011	DVMHBTHADIGWQJ-MRVPVSSYSA-N	407.952	3.567	30	50	HHEA	
C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O	980028	XGQQMNHGONFLGE-YBFXNURJSA-N	424.434	3.852	30	50	HHEA	
C=C(Cl)Cn1c(=O)c(CNCc2ccc(C)o2)cc2cc(OC)c(OC)cc21	14981289	IVTPAVGIYKDJQY-UHFFFAOYSA-N	402.878	3.962	30	50	HHEA	
Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)C#Cc2ccccc2)C1	14991905	SIVBDZTXSKGNCA-RTWAWAEBSA-N	421.566	3.814	30	50	HHEA	
C=CCN1C(=O)/C(=C/c2cc(Br)cc(OC)c2OC)SC1=S	15016469	GTMCGMZDNZVWRR-GHXNOFRVSA-N	400.319	3.854	30	50	HHEA	
C/C(=N\N=C(\N)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccs1	18115797	XTUFATGFDUMBJN-DGURAOSJSA-N	406.920	3.506	30	50	HHEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)CC[C@@]1(Cc2ccc(F)c(OC)c2)CCC(=O)N1	1565508355	CAWZKVVLYOTNSB-WVMBUTMQSA-N	414.521	3.928	30	50	HHEA	
C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccncc1	13956779	NTQPNVDHQHTCNE-CYBMUJFWSA-N	400.533	3.719	30	50	HHEA	
CN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(COc4ccc(C#N)cc4)o2)N3)C1	2738063	FQPVAPBKPHSREH-HXUWFJFHSA-N	420.494	3.634	30	50	HHEA	
O=[S@]1OC[C@@H]2[C@@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	257373215	RDYMFSUJUZBWLH-GAXYEAKUSA-N	406.929	3.690	30	50	HHEA	
N#CC1(C#N)[C@@H](c2cccc(Br)c2)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3	252383387	UTCCPUHVEAZDKI-QGWWYQLQSA-N	411.259	3.958	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1	5118801	LWBHEPVXMYBLDR-LJQANCHMSA-N	415.873	3.963	30	50	HHEA	
COc1cc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc(Cl)c1O	677572	CATOVEJLJRMOFF-ZVBGSRNCSA-N	403.891	3.895	30	50	HHEA	
CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1	6710350	CWZRCEHZHFQJTH-UHFFFAOYSA-N	408.477	3.644	30	50	HHEA	
Cc1c(C(=O)N(C)C)sc(NC(=O)COc2ccc(Cl)cc2Cl)c1C#N	2760046	BMCXPNRDTQIFLG-UHFFFAOYSA-N	412.298	3.954	30	50	HHEA	
COc1ccccc1C(=O)O/N=C(/C)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1	100880597	GAMNYFGZINSAQE-SMTYBQBFSA-N	420.465	3.956	30	50	HHEA	
COc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1OC	12417612	SMSXCNSRDBBQBP-FVMDXXJSSA-N	408.380	3.582	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)c(OC)c1	13130245	KPMBNYSTTVXBJY-NRFANRHFSA-N	416.433	3.882	30	50	HHEA	
N#CC1(C#N)[C@@H](c2ccc(Br)cc2)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3	245328560	VEYNZJYRKHQYSN-QGWWYQLQSA-N	411.259	3.958	30	50	HHEA	
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)c1	17092992	FPSVFQFHJWDZKO-RDTXWAMCSA-N	422.437	3.616	30	50	HHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c(C)c1	19928911	IOWSFRSRPRTWMM-QFIPXVFZSA-N	420.509	3.700	30	50	HHEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1	4259538	OBNXZRBXKGYJDX-DEDYPNTBSA-N	400.481	3.588	30	50	HHEA	
O=C(O)[C@](F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C1(F)F	100912175	WQGCEBYITZDYHZ-REOHCLBHSA-N	409.073	3.706	30	50	HHEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)o1	239121164	JKQPECWDYAOZKA-PRDNDHOOSA-N	417.421	3.550	30	50	HHEA	
COCC[C@@H](/N=C(/O)c1cc(-c2ccc(C)cc2)nc2c1cnn2C(C)C)C(=O)OC	328594035	JWZOJCSEPVLBSS-LJQANCHMSA-N	424.501	3.870	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1	4312626	XAENKYRFLRGFBO-OAQYLSRUSA-N	400.434	3.869	30	50	HHEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c1	19864135	PVTPFFHKLYSDDO-NRFANRHFSA-N	410.489	3.973	30	50	HHEA	
Cc1cccc(/C(O)=N/C[C@@H]2CC(=O)N(C)[C@H]2c2cnn(-c3ccc(F)cc3)c2)c1	328608192	YMBWPDNLJOGHSJ-HTAPYJJXSA-N	406.461	3.844	30	50	HHEA	
O=C(O)c1ccccc1N/N=C/c1ccc(/C=N/Nc2ccccc2C(=O)O)cc1	4015945	XGCZSTRPELYXMO-RNIAWFEPSA-N	402.410	3.975	30	50	HHEA	
CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@@H]1CCCN(C2Cc3ccccc3C2)C1	12704457	GIHZRZVDUBPPDP-XMMPIXPASA-N	416.565	3.513	30	50	HHEA	
C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1C	77302892	PENVNSXCNXIPIF-UHFFFAOYSA-N	407.470	3.714	30	50	HHEA	in-vitro
CC1(C)CC(=O)C([C@]2(C3=C(O)CC(C)(C)CC3=O)C(=O)Nc3ccccc32)C(=O)C1	100717154	OSRRIZJCIWNFAH-XMMPIXPASA-N	409.482	3.652	30	50	HHEA	
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3N(C(=O)c1ccccc1)CC2	908841	JSRKXRYSCMSCML-LJQANCHMSA-N	401.462	3.780	30	50	HHEA	
Cc1ccc(S(=O)(=O)/N=C(\Nc2nc(C)cc(C)n2)Nc2ccccc2C)cc1	6140747	JAHLXPNBMSKPKZ-UHFFFAOYSA-N	409.515	3.979	30	50	HHEA	
Cc1ccc(C(=O)c2c(NC(=O)[C@H](C)Oc3ccccc3C#N)nc3n2CCC3)cc1	170602894	RSOWAPLDFDRJIV-INIZCTEOSA-N	414.465	3.646	30	50	HHEA	
N#Cc1ccc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)cn1	1857703248	ODAGOJAIIKXIEV-QHCPKHFHSA-N	418.541	3.665	30	50	HHEA	
C#CCCC1(CCC(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCC23CCC3)N=N1	2325894806	QIHPMLPEJXGVEP-QGZVFWFLSA-N	402.539	3.886	30	50	HHEA	
CC(=O)C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(Br)cc1	852327	MRHJMYCGUKWPEE-SFHVURJKSA-N	400.272	3.976	30	50	HHEA	
C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCC)cc1	1127906	QVLRUSJZOHSXCK-LJQANCHMSA-N	411.433	3.576	30	50	HHEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)cc1	4986731	LOZVIRKBVFJOFX-QAPCUYQASA-N	407.466	3.717	30	50	HHEA	
CCCCCCn1c(N/N=C(/CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	5295178	ZIQMLGKDGSEVGR-UQQQWYQISA-N	410.522	3.620	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NC1Cc3ccccc3C1)C2	14531495	YZURTSINTCOMRP-NRFANRHFSA-N	418.585	3.700	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCc1cccs1)C2	14542306	XXLARGSAFGUNJA-GOSISDBHSA-N	412.603	3.836	30	50	HHEA	
C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1cccs1	18193846	SEVVLOLBFDLICY-ANKPHQHTSA-N	406.920	3.715	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1	20561172	CNGYIJUOEZJSSY-QMIHWGKISA-N	411.498	3.561	30	50	HHEA	
N#Cc1c[nH]c(C(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)c1	1857702830	QBMXIPYUIIZDHL-JOCHJYFZSA-N	420.557	3.988	30	50	HHEA	
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Cl)c2)C1=O	1157675	BQENCIUJRQLYHS-MDWZMJQESA-N	414.266	3.605	30	50	HHEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1	16807935	GUVDPKREOCXBTI-VXLYETTFSA-N	418.866	3.772	30	50	HHEA	
C#CCOc1c(Cl)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC	2189353	JNGVUOKQLMOPKS-ODLFYWEKSA-N	424.909	3.748	30	50	HHEA	
Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1	8914774	UPGASTPVCYEVMW-LJQANCHMSA-N	407.495	3.922	30	50	HHEA	
C=CCN(c1ccc(C(=O)Nc2cccc(Br)c2)cc1)S(C)(=O)=O	667699	QJYSDMHZVKRZMH-UHFFFAOYSA-N	409.305	3.653	30	50	HHEA	
COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1Br	2337196	BTBUOSRATUXDPN-ZVBGSRNCSA-N	418.316	3.990	30	50	HHEA	
C=C(Cl)Cn1c(=O)c(CNC[C@H]2COc3ccccc3O2)cc2ccc(C)cc21	12331938	VIVPQTBYQYRWGF-IBGZPJMESA-N	410.901	3.992	30	50	HHEA	
O=[S@]1OC[C@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	257373214	RDYMFSUJUZBWLH-KUGKFLLMSA-N	406.929	3.690	30	50	HHEA	
N#Cc1cccnc1N1CCN(C(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)CC1	302888377	KYKZOFMJRWDJES-UHFFFAOYSA-N	424.504	3.932	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	4312282	VIQKGIHJQMFAPV-IBGZPJMESA-N	401.378	3.773	30	50	HHEA	
C=CCN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)C1=O	13881580	KJGWRADXTWMFFS-ZROIWOOFSA-N	411.863	3.513	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1	18009061	ZCQQLOJAXBBSRR-HXUWFJFHSA-N	423.419	3.830	30	50	HHEA	
CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@@H]2c2ccnn2CC)s1	20607206	RBTRODDGWZBFRW-CQSZACIVSA-N	422.436	3.833	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1	86005696	ZCQQLOJAXBBSRR-FQEVSTJZSA-N	423.419	3.830	30	50	HHEA	
C=CCCOCCNC(=O)N1CC[C@@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1	952893723	OAULTNPFKJFLAB-LJQANCHMSA-N	424.423	3.545	30	50	HHEA	
CSCC[C@@H](N/C=C1/C(=O)Oc2ccccc2C1=O)c1nc2ccccc2n1C	1772491287	QVGHLRJSJAWROK-LCJXNMAOSA-N	407.495	3.643	30	50	HHEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(N)=O)c2C#N)cc1OC	1109124	YZVKRMYFDPMPEX-UHFFFAOYSA-N	405.479	3.882	30	50	HHEA	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)C(=O)NC1=S	1175927	KMHYHSUMQAZRCE-OQLLNIDSSA-N	417.893	3.699	30	50	HHEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1	2064251	BLCVVPJISJZSBI-QHCPKHFHSA-N	419.477	3.982	30	50	HHEA	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC	4987504	CEOIAMAPUQKKOV-RDJZCZTQSA-N	407.466	3.717	30	50	HHEA	
COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(OC)c2OC)c1	6007343	KVHRPKUCOMJNIH-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Br)c1	16183621	KDOBGZFBBIMSTR-MRXNPFEDSA-N	420.259	3.575	30	50	HHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1	22135354	ZGTQLTSVTUQRRV-HXUWFJFHSA-N	409.438	3.528	30	50	HHEA	
CC(C)(C)OC(=O)N1CCC(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	202021076	XPNSYBYHVPMAET-UHFFFAOYSA-N	403.328	3.764	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCC[C@@H]3[C@@H]2[C@H]2CC[C@H]3N2C(=O)OC(C)(C)C)N=N1	2325895029	PPHGDIULNPGARV-DODZYUBVSA-N	400.523	3.731	30	50	HHEA	
Cc1ccc(CN2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1	23095790	BAQORJCETJQAPH-GOSISDBHSA-N	422.598	3.809	30	50	HHEA	
C/C(O)=N/C[C@@H]1CCn2ncc(/C(O)=N/Cc3cc(C)ccc3OC(F)F)c2C1	328603960	HVJLVIOYSCUMAS-CQSZACIVSA-N	406.433	3.837	30	50	HHEA	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)N1CCc2ccccc21	1127739	CBSBNDFFDCFMRV-UHFFFAOYSA-N	406.511	3.725	30	50	HHEA	
COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)c(=O)[nH]c2c1	217623176	XFHFJIUAKUKCQD-OAHLLOKOSA-N	417.417	3.847	30	50	HHEA	biogenic
COc1ccc(S(=O)(=O)N(C)c2oc(-c3ccc(Cl)cc3)nc2C#N)cc1	1857798421	GJIIHXYSNKMLCR-UHFFFAOYSA-N	403.847	3.700	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	2055412	CQDIWAPRONQFCI-HXUWFJFHSA-N	415.486	3.634	30	50	HHEA	
O=S(=O)(c1ccc2ccccc2c1)n1c(SCC#CCO)nc2ccccc21	4385458	LUPRGWWYZAYQSZ-UHFFFAOYSA-N	408.504	3.514	30	50	HHEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12	104311188	HWSWHKDGQZHUPT-RXWXGYQWSA-N	413.452	3.970	30	50	HHEA	
Cc1sc2ccc(Cl)cc2c1S(=O)(=O)Nc1nc2n(c1C#N)CCS2	328594050	LOASMRFARMSYHG-UHFFFAOYSA-N	410.933	3.838	30	50	HHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(F)c1	2775731	FNYBYZZOKIJZKD-FQEVSTJZSA-N	405.441	3.903	30	50	HHEA	
CC(C)(O)C#Cc1ccc(CN2CCC(=O)N(Cc3ccccc3Cl)CC2)cc1	14883447	MRMYSAZEHROYRR-UHFFFAOYSA-N	410.945	3.697	30	50	HHEA	
CCOC(=O)c1ccn(CSc2nc(C(F)(F)F)c3c(c2C#N)CCCC3)n1	6392731	WRJTUAGDCHSYAX-UHFFFAOYSA-N	410.421	3.974	30	50	HHEA	
N#C[C@H](C(=O)Cc1csc2ccc(Br)cc12)C(=O)Nc1ccccn1	225472357	HVTVLJWRYVAHNE-CQSZACIVSA-N	414.284	3.949	30	50	HHEA	
CCn1cc(CN2CCC(CNC(=O)c3cc4ccccc4cn3)CC2)cc1C#N	826773287	FIHZQKARAZLDRS-UHFFFAOYSA-N	401.514	3.570	30	50	HHEA	
CN(/N=C/c1ccc(Cl)cc1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	4478028	KEUYXBDCTCRDOW-XQNSMLJCSA-N	413.957	3.976	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	5118803	MJOVEURWIBTKJL-LJQANCHMSA-N	410.426	3.518	30	50	HHEA	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCCc1nc2ccccc2[nH]1	218605028	RHSQGOKTQDDCPM-UHFFFAOYSA-N	415.522	3.831	30	50	HHEA	
N#Cc1ncc(Br)cc1NCC1(c2ccc3c(c2)OCO3)CCOCC1	787897238	WPGHAKDGWVNKNC-UHFFFAOYSA-N	416.275	3.605	30	50	HHEA	
C#CCCC1(CCC(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@@H]2CCCO2)N=N1	2325894911	XNGKAWZIZLYUHG-IBGZPJMESA-N	410.518	3.605	30	50	HHEA	
O=c1c2c3c(sc2ncn1/N=C\c1cc([N+](=O)[O-])ccc1N1CCCC1)CCCC3	16183522	ZELVNYUOCQUOTE-FMCGGJTJSA-N	423.498	3.727	30	50	HHEA	
C=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCC([C@H](O)c2nccn2C)CC1	772577938	PJVCVUQJCNUXON-SFHVURJKSA-N	423.435	3.590	30	50	HHEA	
CC(O)=Nc1ccc(C(=O)N2C[C@H]3CCC[C@@]3(c3nc(-c4cccnc4)no3)C2)cc1	328605905	PSXLHXNLWMVYAO-WZONZLPQSA-N	417.469	3.933	30	50	HHEA	
COc1ccc(-c2nnc(S)n2/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1OC	2193772	BNDDPQPWKISGFC-YVUBOPQPSA-N	411.443	3.707	30	50	HHEA	
CCOc1cccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	4170852	YBRCUVSYIJHVMA-NRFANRHFSA-N	413.514	3.879	30	50	HHEA	
Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1	12076015	XPEFYDVAKRFUDT-MRXNPFEDSA-N	416.493	3.743	30	50	HHEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)C1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1	1616097223	VFTIWIGMBTVUAS-PXNSSMCTSA-N	412.530	3.678	30	50	HHEA	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCC(=O)OC	1146384	BWIMRVYOVQZLMP-UHFFFAOYSA-N	400.814	3.753	30	50	HHEA	
COc1ccc(OC)c(/C=N/n2c(-c3ccc(OC)c(OC)c3)n[nH]c2=S)c1	1475973	YQPZSNXAMNZKKT-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O	4472249	VWSCXPGPPYAYLM-LDADJPATSA-N	410.426	3.513	30	50	HHEA	
N#Cc1cccc(CN2C(=O)CC[C@H]2C(=O)NCCc2cc(Cl)cc(Cl)c2)c1	473586160	HIPRDMLMTTUBOF-IBGZPJMESA-N	416.308	3.715	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cccnc1	720458	GHIHAZNGOOLLCA-UHFFFAOYSA-N	415.906	3.919	30	50	HHEA	
CCCCCCCCCCCCOCCOCCOCCOCCOCCO	71788567	LAPRIVJANDLWOK-UHFFFAOYSA-N	406.604	3.983	30	50	HHEA	biogenic,in-vitro
C=CCCCC(=O)NC(C)(C)CNC(=O)[C@]1(CC=C)CCCN1C(=O)OC(C)(C)C	1875295446	YHZZFYVMNNFMJO-QHCPKHFHSA-N	421.582	3.700	30	50	HHEA	
Cc1[nH]c(=O)c(C#N)c(C)c1CCc1nc(-c2cc(Br)cs2)no1	170623556	UMXIULAMSQKAIH-UHFFFAOYSA-N	405.277	3.523	30	50	HHEA	
COc1ccc(OC)c(NC(=O)Cn2cc(C#N)c3cc(Br)ccc32)c1	2873082	VTCRNFZGXYAKKX-UHFFFAOYSA-N	414.259	3.931	30	50	HHEA	
O/C(=N/Cc1nc(-c2ccncc2)no1)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2	328606699	SLIJBQVIXUKGNR-AUSIDOKSSA-N	403.486	3.890	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1	8996466	IPHWQMQODWDSCF-LJQANCHMSA-N	423.494	3.622	30	50	HHEA	
CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	9088708	IGAVFKWOUSMGQH-OAHLLOKOSA-N	417.215	3.565	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	17860270	QQBBAHFEJJAFNO-FQEVSTJZSA-N	415.405	3.768	30	50	HHEA	
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1Cc1ccco1	218609480	OBLZCKHPQAJKDU-UHFFFAOYSA-N	416.300	3.878	30	50	HHEA	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1	1108672	AZBFGBVIPSSWCB-LJQANCHMSA-N	418.405	3.553	30	50	HHEA	
COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(Br)ccc1O	2219623	OSTINOXACDEQRB-GIJQJNRQSA-N	405.277	3.967	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc([N+](=O)[O-])cc1	12385047	STQPJPZIRQQOBU-CCMJGWDWSA-N	407.426	3.826	30	50	HHEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C	257359200	YYTXZDGNEUXQKG-DZIBPBONSA-N	410.576	3.758	30	50	HHEA	
O/C(=N/Cc1ccc2c(c1)OCO2)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1	328605287	NEXHKHFELLYNAZ-HRAATJIYSA-N	409.417	3.974	30	50	HHEA	
N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3Cc2ccccc2)cc1	2356144043	HJEKBUORNVRXKS-SBFWRKJZSA-N	413.521	3.643	30	50	HHEA	
COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/C[C@H](C)c2nc3ccccc3s2)cn1	328602526	BYPJANUNJQBYOM-URLQWDBASA-N	414.531	3.977	30	50	HHEA	
COCCCn1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1ccc(N2CCCC2)nc1C	328603955	HUIKJDNPWFSULV-UWJYYQICSA-N	413.522	3.589	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCC[C@@H](c3nnc4ccc(C(F)(F)F)cn34)C2)N=N1	2325886080	KMAOZGVFJYRXNX-CQSZACIVSA-N	418.423	3.810	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccccc2)cc1Cl	2511884	MMLYCMQVBKVQJR-LJQANCHMSA-N	415.873	3.963	30	50	HHEA	
CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccccc2F)cc1	14957122	MXUJQATVMGBYSQ-OAQYLSRUSA-N	417.484	3.941	30	50	HHEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	19227911	VBMIRVIKRPHTOE-LJQANCHMSA-N	414.458	3.856	30	50	HHEA	
Clc1cccc(/C=N/N=C(c2ccccc2)C23CN4CN(CN(C4)C2)C3)c1Cl	252320639	HZXDEQNGVVHCAO-JMYUIGNUSA-N	414.340	3.622	30	50	HHEA	
COc1ccc2c(ccc[n+]2CC(=O)c2ccc(I)cc2)c1	4542991	WRVRACNQVBLSLN-UHFFFAOYSA-N	404.227	3.623	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1	6786072	JWXNNXPMPNSMPL-SFHVURJKSA-N	401.846	3.660	30	50	HHEA	
CC(C)(O)C#Cc1ccc(C(=O)N(CCCO)Cc2cccc3ccccc23)cc1	952971854	VREPNKTWCUCYJO-UHFFFAOYSA-N	401.506	3.987	30	50	HHEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1	19770427	AQOKXQBSCRJRNZ-UWJYYQICSA-N	411.498	3.718	30	50	HHEA	biogenic
C#CCCC1(CCNC(=O)c2ccccc2OCc2cn3cc(C)ccc3n2)N=N1	2325893656	OLAKUBJWBGDIGE-UHFFFAOYSA-N	401.470	3.917	30	50	HHEA	
CN(C)c1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(Br)cc23)cc1	5549626	ZASFKJIVKUNGJA-KEBDBYFISA-N	410.279	3.781	30	50	HHEA	
N#C[C@H](c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	607814	ZSZFUDFOPOMEET-GFCCVEGCSA-N	407.644	3.536	30	50	HHEA	biogenic,investigational
C=CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)SC1=S	22276293	DUOLBQXBVOEFEI-QPEQYQDCSA-N	400.319	3.854	30	50	HHEA	
C#CCCC1(CCNC(=O)c2cc(CNC(=O)OC(C)(C)C)c3n2CCCC3)N=N1	2325893743	YEOZSKOWPSJKGV-UHFFFAOYSA-N	413.522	3.545	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@H](CC)c2ccccc2OCC(=O)N2CCCC2)N=N1	2325886072	JFLNWTBZOVUSQZ-LJQANCHMSA-N	410.518	3.611	30	50	HHEA	
O=C(C[C@H]1S/C(=N\N=C\c2ccco2)NC1=O)Nc1ccc(Cl)c(Cl)c1	1213379	BYFFONXUNORYNC-KMDAILJESA-N	411.270	3.537	30	50	HHEA	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccccc1	1216988	PKRJIBJHYHRHAA-HZHRSRAPSA-N	410.495	3.895	30	50	HHEA	
O=C(Cc1ccccc1)N1CCC[C@@H](/N=C(/O)CCc2nnc(-c3ccsc3)o2)C1	328589579	CFEFVQRBEGTWOR-GOSISDBHSA-N	424.526	3.921	30	50	HHEA	
CCC(CC)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1	2160432	LXCOBTXUOPVUTR-UHFFFAOYSA-N	412.529	3.604	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccs2)cc1	5408542	FGSUAAQEBOFXEG-LPHOPBHVSA-N	413.495	3.904	30	50	HHEA	
C=CCn1c(CC2CCCCC2)nnc1SCC(=O)Nc1nnc(CC)s1	14116852	SRQIGDFFUWDOGD-UHFFFAOYSA-N	406.581	3.732	30	50	HHEA	
CCCCCCCCCCCCC(=O)NC[C@H](O)C[N+](CC)(CC)CC(=O)O	220971266	BJYJFIJCHNERHZ-FQEVSTJZSA-O	401.612	3.716	30	50	HHEA	
CC(C)(C)OC(=O)N1CCC[C@H](OS(=O)(=O)c2ccc(Br)cc2)C1	214491335	AKXKTTULFLYCFH-ZDUSSCGKSA-N	420.325	3.554	30	50	HHEA	
N#Cc1ccc(-c2nnc(CNc3ccc(C(=O)NCC(F)(F)F)cc3)o2)cc1	471612101	FERDTWMKRXARFK-UHFFFAOYSA-N	401.348	3.512	30	50	HHEA	
CCOc1cc(/C=C2/C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc(Br)c1O	1772493175	KLNMGNANBNNPBE-ACAGNQJTSA-N	418.199	3.924	30	50	HHEA	
Cc1ccc(/N=C2/S[C@H](CC(=O)NC3CC3)C(=O)N2CC2(F)CCC2)cc1F	1875262544	QIMHRAXSEFPYQS-KGWRKDBXSA-N	407.486	3.627	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C)o2)cc1	5565090	BWXFMHYNIOPZMP-PXNSSMCTSA-N	411.454	3.744	30	50	HHEA	
COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)cc1Cl	12052953	PTXHYVPEMHTTQM-IBGZPJMESA-N	422.912	3.968	30	50	HHEA	
COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)c(OC)c1	12702355	JSPRIJVFKXQTMJ-OAQYLSRUSA-N	407.510	3.533	30	50	HHEA	
C#CCCC1(CCNC(=O)c2cc(C)n(C3CN(C(=O)OC(C)(C)C)C3)c2C)N=N1	2325893728	WXXDKORZTRXEBD-UHFFFAOYSA-N	413.522	3.592	30	50	HHEA	
C=CCNC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1cccc(Br)c1	2117550	GWKWKXHALQFPIK-PDGQHHTCSA-N	415.287	3.531	30	50	HHEA	
CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	6716459	GPNHMOZDMYNCPO-PDUMRIMRSA-N	402.531	3.772	30	50	HHEA	biogenic,investigational
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)Cc2cccnc2)C1	328603324	FQNHQLRQEOIOBN-LJQANCHMSA-N	417.513	3.541	30	50	HHEA	
O=C(C[C@@H]1S/C(=N\c2ccccc2F)N(CCC2(F)CCC2)C1=O)NC1CC1	1875258815	RENARAYOXLWFAG-WGCOJADFSA-N	407.486	3.708	30	50	HHEA	
N#Cc1ccc([C@@H]2C[C@H]2C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)c2nc[nH]n2)cc1	1875264588	OWVLYPVUSMOJAN-KSZLIROESA-N	411.387	3.704	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cccnc1	8471338	AVLXRDNWGPEKEM-UHFFFAOYSA-N	415.906	3.919	30	50	HHEA	
C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1	12196188	CLZCSMITLPSWTC-JTSKRJEESA-N	418.965	3.700	30	50	HHEA	
CCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	299853151	GPNHMOZDMYNCPO-IDFMKQTRSA-N	402.531	3.772	30	50	HHEA	in-man
CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772491991	WREGFCMXQZDLER-IDFMKQTRSA-N	402.531	3.772	30	50	HHEA	
COc1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)cc(OC)c1OC	1473728	UGLBFQKZCSJVNN-KEBDBYFISA-N	404.879	3.795	30	50	HHEA	
O=C1N/C(=N/N=C/c2cccc3ccccc23)S[C@@H]1Cc1cccc([N+](=O)[O-])c1	4964815	RDCPVGKFSSVVFZ-PPRFWAEMSA-N	404.451	3.912	30	50	HHEA	
CCOc1cccc2cc(C(=O)Nc3sc(C(=O)N(C)C)c(C)c3C#N)c(=N)oc12	17093912	HNPFTTZEYIGNLF-UHFFFAOYSA-N	424.482	3.507	30	50	HHEA	
CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	1117834	QCOQSMIZCWYEQK-FPOVZHCZSA-N	424.472	3.649	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1	9009356	JMQMITZKZMCJKB-LJQANCHMSA-N	419.368	3.912	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1cccc(F)c1)C2	14536058	KGDWFMPPXASNAS-HXUWFJFHSA-N	410.537	3.872	30	50	HHEA	
C=CCN(CC=C)Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)nc2ccccn12	11934406	MROUFXFJBVILBF-UHFFFAOYSA-N	421.589	3.599	30	50	HHEA	
CC1(C)CC(=O)C([C@@]2(C3=C(O)CC(C)(C)CC3=O)C(=O)Nc3ccccc32)C(=O)C1	100717152	OSRRIZJCIWNFAH-DEOSSOPVSA-N	409.482	3.652	30	50	HHEA	
CC(=O)/C(=C/n1c(S)nc2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc(Cl)cc1	1637580	RLXAGWFLYFSOQD-ZROIWOOFSA-N	416.846	3.955	30	50	HHEA	
O=C(C[C@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccc(Br)cc1	18173333	ZEWPLDFMKXVPPF-CQSZACIVSA-N	404.289	3.697	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	19771571	LAFHBRMEQCPNBT-HXUWFJFHSA-N	423.469	3.515	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1	5045093	XIBFWNGTSSFDDN-GOSISDBHSA-N	401.846	3.573	30	50	HHEA	
C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccnc1	8471247	BTGDNVINLYLWEM-UHFFFAOYSA-N	409.559	3.703	30	50	HHEA	
N#CCOc1cccc(CC(=O)Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)c1	760585433	YVRVEUWZZKAUML-UHFFFAOYSA-N	400.360	3.975	30	50	HHEA	
Cc1ccc(S(=O)(=O)O[C@H](C)C[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1	3137000	OAASSCSSQCHGPQ-IAGOWNOFSA-N	412.529	3.581	30	50	HHEA	biogenic
C=CCc1ccc(OC[C@@H](O)CN2CCN(c3cccc(Cl)c3)CC2)c(OC)c1	20109713	OEGKTRNDILCQCD-NRFANRHFSA-N	416.949	3.639	30	50	HHEA	
Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	1429460	RDWDJLQLXRMWLU-GFCCVEGCSA-N	401.492	3.823	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	5062233	UTBFAQKDNGXSRD-INIZCTEOSA-N	407.407	3.834	30	50	HHEA	
O=C(C[C@H]1S/C(=N\N=C\c2ccccc2)NC1=O)Nc1ccccc1C(F)(F)F	14134966	LYXOJXJGIJAVQQ-QHBIDGPYSA-N	420.416	3.656	30	50	HHEA	
CC(C)OP(=O)(OC(C)C)C(=NOC(=O)Nc1cccc(Cl)c1)C(N)=O	254572609	HXPYSJJQVWEZHS-UHFFFAOYSA-N	405.775	3.730	30	50	HHEA	
C#CCCC1(CCNC(=O)C[C@](O)(c2nc3ccccc3s2)C(F)(F)F)N=N1	2325893749	YURXEXARYURPMU-KRWDZBQOSA-N	410.421	3.518	30	50	HHEA	
O=C(C[C@H]1S/C(=N/N=C/c2cccc3ccccc23)NC1=O)Nc1ccccc1	4801791	SSKBUQROIUEWTH-IXOWOOARSA-N	402.479	3.790	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	5593830	AZABHEKDQSHBMW-LJQANCHMSA-N	401.378	3.773	30	50	HHEA	
Cc1ccccc1N1CCN([C@@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)CC1	19227103	MJUQZRRGXRQGCQ-AREMUKBSSA-N	417.597	3.516	30	50	HHEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(C)s1	792593	SQELANIHQTYYDQ-CQSZACIVSA-N	412.305	3.673	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)ccc2OC)cc1	4986739	WBFADTQKCNUZCH-KXBFYZLASA-N	407.466	3.717	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C)cc2)cc1	9186729	ZJPHJPUIOINLPZ-GOSISDBHSA-N	421.478	3.946	30	50	HHEA	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccco3)ccc2O1	13067927	CUUFOTMEBFJSFD-LHSJRXKWSA-N	416.433	3.777	30	50	HHEA	
Cc1ccc(N=C(O)c2cnn3c2C[C@@H](C/N=C(/O)c2cccnc2)CC3)c(F)c1	328606706	SMMUNGBCRLLTIX-HNNXBMFYSA-N	407.449	3.929	30	50	HHEA	
C#CC[C@H](C)C(=O)N1C[C@@H](NC(=O)/C=C/c2ccc3ccc(Cl)cc3n2)[C@H](C)C1	2325872696	JVFAKNUYRPQBLM-RUSIEFDVSA-N	409.917	3.524	30	50	HHEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	71770093	BGVRILOUXVWXFN-OJTOHBSBSA-N	416.558	3.874	30	50	HHEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(N)=O)cc1	849929	BDZTZQPIUHPSPZ-UHFFFAOYSA-N	423.509	3.951	30	50	HHEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1OCC(=O)O)Nc1ccccc1-2	3640173	MLVAEZJRRPVSLX-IBGZPJMESA-N	422.466	3.783	30	50	HHEA	
C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccco2)cc1	12343277	OPVOXQMXDVMXLQ-LPYMAVHISA-N	417.874	3.888	30	50	HHEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@](CO)(CCc3ccccc3)C2)c1	12442748	UCPZBDLKNWVMCG-SANMLTNESA-N	405.538	3.657	30	50	HHEA	
C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccccn2)n1C	14976079	LXNIVQCENICMOS-QGZVFWFLSA-N	413.934	3.769	30	50	HHEA	
O=S(=O)(N/N=C\c1ccc(OCc2ccccc2F)cc1)c1ccc(F)cc1	32577547	OSIZLVSGLDSSRE-QRVIBDJDSA-N	402.422	3.856	30	50	HHEA	
O=C1c2ccc([N+](=O)[O-])cc2N[C@@H](c2ccccc2O)N1/N=C/c1ccccc1O	719893	DABGSCBQCYLNRO-XLKWYTADSA-N	404.382	3.607	30	50	HHEA	
COc1ccc2c(c1)OCC/C2=N\OC(=O)c1ccccc1I	15745790	GJXUMXDGKLBMIG-XDJHFCHBSA-N	423.206	3.643	30	50	HHEA	
Cc1ccc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)c(Br)c1	19852162	DQARAOIZFMTXIU-UHFFFAOYSA-N	402.277	3.656	30	50	HHEA	
C=CCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(c2ccccc2)Nc2ncnn21	2842058	HUQWUFUIROENOR-OAQYLSRUSA-N	402.454	3.832	30	50	HHEA	
O=C(C[C@H]1S/C(=N\N=C\c2ccccc2)NC1=O)Nc1ccc(Cl)cc1Cl	9461164	KNXFVQIHJKJYEC-SBUZPKSBSA-N	421.309	3.944	30	50	HHEA	
COc1ccc(/N=C(\O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1OC	9744387	AKRXQKNUBVSIPE-UHFFFAOYSA-N	422.445	3.567	30	50	HHEA	
CC1(C)CC2=C(Sc3ccccc3N2)C(=O)[C@H]1C(=O)C(=O)Nc1cccc(O)c1	100721892	OFFSRWOLIDPBSZ-KRWDZBQOSA-N	408.479	3.944	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccco1	1144287	MZXLFZJBHXPQSF-LJQANCHMSA-N	404.378	3.966	30	50	HHEA	
CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C3CCCCCC3)NC2=O)cc1	15746799	AYMPQVRBBRVXDJ-QGZVFWFLSA-N	402.520	3.712	30	50	HHEA	
Cc1nc(NC(=S)NC(=O)C(C)(C)C)sc1C(=O)/C=C/c1ccccc1O	5678651	WPNSGISQRLXDTJ-MDZDMXLPSA-N	403.529	3.912	30	50	HHEA	
CCOc1ccccc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2	848028	JQNQTGRLOVVQBR-OPAMFIHVSA-N	411.498	3.775	30	50	HHEA	biogenic
O=C1/C(=N\Nc2ccccc2O)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	12376583	ZNFWYSFVBJBQIH-ATJXCDBQSA-N	401.382	3.519	30	50	HHEA	
CCc1nn(CC(=O)N2c3ccccc3CCc3ccccc32)c(=O)c(C#N)c1CC	111135871	LRURVOBSQOPJNM-UHFFFAOYSA-N	412.493	3.703	30	50	HHEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc(NC(N)=O)cc3)n2)cc1OC	2325703174	PSHANYZZXBSMPO-OAHLLOKOSA-N	422.466	3.808	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC	2776430	KEWXTNAHZFBBNJ-LJQANCHMSA-N	415.486	3.634	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	18045052	FKVWRADRRPJAPT-FQEVSTJZSA-N	415.405	3.768	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1	19790210	SMSUXIQJIGEJTM-NRFANRHFSA-N	423.465	3.919	30	50	HHEA	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1	20119883	CLIHBQOQPPOJSH-HXUWFJFHSA-N	414.452	3.885	30	50	HHEA	
COc1cc(C#N)ccc1S(=O)(=O)N[C@H]1CCCc2cc(OC(F)F)ccc21	463695253	IEDHVIWDYSTSNO-INIZCTEOSA-N	408.426	3.524	30	50	HHEA	
C=CCOc1ccccc1CN1CCC([C@@]2(CC)NC(=O)N(CC(=C)C)C2=O)CC1	12121954	MBMPXOHBGRCWMG-XMMPIXPASA-N	411.546	3.740	30	50	HHEA	
Cc1ccc(N=C(O)c2cnn3c2C[C@H](C/N=C(/O)c2cccnc2)CC3)c(F)c1	328606707	SMMUNGBCRLLTIX-OAHLLOKOSA-N	407.449	3.929	30	50	HHEA	
CNC(=O)C[C@H]1S/C(=N\c2ccccc2OC)N([C@H]2CCc3cc(C)ccc32)C1=O	1875255640	BPIFCGAUASEJJY-VVWGVVMKSA-N	423.538	3.759	30	50	HHEA	
CC(C)CCn1c(COc2ccccc2)nnc1S(=O)(=O)Cc1ccccc1C#N	170617135	DTYROVOFJTUCET-UHFFFAOYSA-N	424.526	3.749	30	50	HHEA	
COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)c(=O)[nH]c2c1	217623094	XFHFJIUAKUKCQD-HNNXBMFYSA-N	417.417	3.847	30	50	HHEA	biogenic
COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)c1	4914178	NAFDNOADHKVFOY-HNAYVOBHSA-N	407.466	3.717	30	50	HHEA	
COc1ccc(CCN(C)CC(=O)N(C)[C@H](C#N)c2ccccc2Cl)cc1OC	5668524	PVXGSHSRWXPZLD-LJQANCHMSA-N	415.921	3.555	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1cccc(OC)c1)C2	14755023	QPUCXAGSJAJCGS-FQEVSTJZSA-N	422.573	3.741	30	50	HHEA	
C=CCOC(=O)[C@@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21	95495846	KHXOBMIHCYCHQB-JOCHJYFZSA-N	408.498	3.752	30	50	HHEA	
C=CCNC(=O)CSc1nnc(-c2cc(Br)c(CC)s2)n1CC	2791409	DNNQCYFCYCIRCO-UHFFFAOYSA-N	415.382	3.746	30	50	HHEA	
Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CNc3ccc(Cl)cc3)c2c1C#N	4384553	QXKCBGFBIXVXGV-KRWDZBQOSA-N	406.873	3.561	30	50	HHEA	
COc1ccccc1[C@H]1C(C(=O)c2cc(C)ccc2C)=C(O)C(=O)N1CCCN(C)C	20166907	PEKPJERWPGVEPU-QFIPXVFZSA-N	422.525	3.842	30	50	HHEA	
COc1cc2c(cc1OC)-c1cc(-c3ccc(N(C)C)cc3)c(C#N)c(=N)n1CC2	150477775	OQLKPBJCLVRJIV-UHFFFAOYSA-N	400.482	3.813	30	50	HHEA	
CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)O	4124385	OARDAWCTZZTODJ-UHFFFAOYSA-N	412.438	3.677	30	50	HHEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)cc1	4282816	SCEHATOPIJDFCO-HZHRSRAPSA-N	408.479	3.835	30	50	HHEA	
C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\c1nnc(CC)s1	12438657	GBQTUWHDOCWNTL-JICZVTBCSA-N	402.501	3.605	30	50	HHEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)o1	13131065	LCROQSJMLFHUPT-QAPCUYQASA-N	401.846	3.999	30	50	HHEA	
CCn1ncc(Cl)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2	2776359	YMQKBIQPDRVDIM-VIFPVBQESA-N	407.952	3.741	30	50	HHEA	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1	5918426	HLLSKQLZAZEYAX-HXUWFJFHSA-N	404.426	3.596	30	50	HHEA	
CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1	8398566	CYFAFVHIKBXAOJ-UHFFFAOYSA-N	400.548	3.924	30	50	HHEA	
COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1OC	11840547	XCODPQLIKBLGHC-QFIPXVFZSA-N	407.510	3.533	30	50	HHEA	
Cc1oc(NC(=O)[C@@H](C)N2CCC[C@@H](c3ncc(C(F)(F)F)[nH]3)C2)c(C#N)c1C	252537563	LOQASHDHXMJCEC-DGCLKSJQSA-N	409.412	3.717	30	50	HHEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(O)cc2)c1	1142253	XCEMJNSRQGHBNU-GOSISDBHSA-N	421.478	3.952	30	50	HHEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)o1	252428517	JKQPECWDYAOZKA-SOPWIRNHSA-N	417.421	3.550	30	50	HHEA	
C#Cc1ccc(CN2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1	11772041	QYPKLFTYHQIYLA-OAQYLSRUSA-N	420.553	3.994	30	50	HHEA	
Cc1cccc(/N=C2\S[C@@H](CC(=O)Nc3cnccn3)C(=O)N2C2CCC2)c1C	1875252205	XIPAIDRFSPJXTC-JOGXUEJDSA-N	409.515	3.606	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2c2ccccn2)N=N1	2325894787	PTHWLNWLLBJCTN-SFHVURJKSA-N	411.506	3.558	30	50	HHEA	
COc1ccc(C(=O)O/N=C(\c2ccncc2)c2ccc([N+](=O)[O-])cc2)cc1OC	1210656	NRXCAFWOWAKAMN-ATJXCDBQSA-N	407.382	3.616	30	50	HHEA	
CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OCC)c1	2531154	PJCFWIDMHSVMGT-WSDLNYQXSA-N	405.907	3.776	30	50	HHEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)s1	6444680	XRXUJDYQVWANJU-INIZCTEOSA-N	413.405	3.908	30	50	HHEA	
Cc1cc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)no1	97957478	RZQPRKAWBODTON-ZCFIWIBFSA-N	410.139	3.957	30	50	HHEA	
COc1cc(/C=N/N2C(=O)c3ccccc3N[C@H]2c2ccc(O)c(OC)c2)ccc1O	849527	ZEWGMZNEHSSRLO-YGPNGPECSA-N	419.437	3.716	30	50	HHEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)c([N+](=O)[O-])c1	105207584	XRDRXBAZMHINHE-PBAMADHZSA-N	417.421	3.694	30	50	HHEA	
COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc1O	218079201	FIFMSTSMMGCDSI-PADWCVLASA-N	415.401	3.853	30	50	HHEA	biogenic
Cn1cc(C(=N)O)c([C@@H]2CCCN(/C(O)=N/[C@@H](c3ccccc3)c3ccco3)C2)n1	328604672	KUHYBVCEYJCHGL-UZLBHIALSA-N	407.474	3.779	30	50	HHEA	
C=CC(=O)N1CCCc2cc(C(=O)N[C@@H](C#N)c3ccccc3Br)ccc21	1875302969	PNPFWVPRZLXNPS-SFHVURJKSA-N	424.298	3.909	30	50	HHEA	
CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	9311916	XLDFLALXNFDBGZ-HNNXBMFYSA-N	417.215	3.565	30	50	HHEA	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)ccc1O	13118860	FORQNMJDOADJNA-FQEVSTJZSA-N	402.406	3.579	30	50	HHEA	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)ccc1Cl	100182679	DQVLZPDJSKGTCB-OSIZKMOUSA-N	424.840	3.829	30	50	HHEA	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	1117838	QCOQSMIZCWYEQK-PZJWPPBQSA-N	424.472	3.649	30	50	HHEA	
COc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4ccccc4C#N)ccc23)cc1	19962665	FANVIOJTWZDQNC-UHFFFAOYSA-N	407.433	3.889	30	50	HHEA	
C#C[C@@](C)(CC)NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc12	1423093	YXAQHTHKIAGXNN-FQEVSTJZSA-N	416.403	3.955	30	50	HHEA	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)cc1	15951929	CYDFENVTDMVTKF-QGZVFWFLSA-N	415.287	3.723	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1	33673845	RPSITZNPYDKXTA-RWTORFTKSA-N	417.527	3.623	30	50	HHEA	
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	4915010	XJHZBVWQPPLCOM-NSHDSACASA-N	408.292	3.800	30	50	HHEA	
N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)sc2c1CCCC2	11905615	GLAXSKZGCQOHKW-UHFFFAOYSA-N	422.535	3.980	30	50	HHEA	
O=C1C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C(=N/c2ccccc2)N1	13552494	HZZXBKZULHHEDR-AWEZNQCLSA-N	404.289	3.697	30	50	HHEA	
C(#Cc1cncnc1)c1ccc(CN[C@@H]2CCCN(C3Cc4ccccc4C3)C2)cc1	22852957	YWJUNLFNQNZWHG-AREMUKBSSA-N	408.549	3.598	30	50	HHEA	
Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	1429458	RDWDJLQLXRMWLU-LBPRGKRZSA-N	401.492	3.823	30	50	HHEA	
COc1cc(/C=C/C(=O)c2ccc(NC(=O)C(F)(F)F)cc2)cc2c1OCCO2	170612951	CDKPYNZAVXLFTQ-FARCUNLSSA-N	407.344	3.863	30	50	HHEA	
CC(=O)OCc1c(C)cc(C)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C	4323062	PSGGKKOVZNCJLX-AWQFTUOYSA-N	400.391	3.937	30	50	HHEA	
Cc1cc(C)cc(NC[C@@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)c1	4384559	AGVRGEDLKAWVFU-LJQANCHMSA-N	400.482	3.524	30	50	HHEA	
C=CCOc1ccccc1CN1CCC[C@@H](CNC(=O)COc2ccccc2OC)C1	12571462	UPRZRCFQKRPNHQ-FQEVSTJZSA-N	424.541	3.667	30	50	HHEA	
CC(C)(O)C#Cc1ccc(CN2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)s1	20295279	QNIQHXAMKJLEOB-QFIPXVFZSA-N	423.626	3.657	30	50	HHEA	
CCc1c(C#N)c(N)nc(SCC(=O)c2ccc(Br)cc2)c1C#N	20840909	VXVDJUODHUHAPD-UHFFFAOYSA-N	401.289	3.707	30	50	HHEA	
CC(C)(C)OC(=O)N1CCC[C@@H](OS(=O)(=O)c2ccc(Br)cc2)C1	214491385	AKXKTTULFLYCFH-CYBMUJFWSA-N	420.325	3.554	30	50	HHEA	
Cc1onc(-c2ccccc2Cl)c1C(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1	4810318	DNPRUJAAIQIUEP-UHFFFAOYSA-N	400.778	3.689	30	50	HHEA	
C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccncc1	13956782	NTQPNVDHQHTCNE-ZDUSSCGKSA-N	400.533	3.719	30	50	HHEA	
O=C(/C=C/Nc1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccco1	100478300	GKABLOOACZWONX-VAWYXSNFSA-N	413.411	3.797	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C)s1	4766985	VMUJPIKXVDBYJJ-WQFAYQGZSA-N	417.527	3.621	30	50	HHEA	
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cccc(F)c1	9095971	ZTJSYCNDRKQPCN-UHFFFAOYSA-N	408.502	3.947	30	50	HHEA	
C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](NCc1nc(-c3ccccc3)cs1)C2	14751036	USSFPEFTWVBLKJ-QGZVFWFLSA-N	421.570	3.542	30	50	HHEA	
N#Cc1ccc(NC(=O)CN2CCCC[C@H]2c2nnc(-c3ccccc3F)o2)cc1	328607192	VGMGAKSSYUJRQF-IBGZPJMESA-N	405.433	3.913	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cccc(Cl)c1	4718091	RMXZRUKMPOTRDY-MDOVXXIYSA-N	413.857	3.727	30	50	HHEA	
CC(C)(C)c1ccc(OCC(=O)O/N=C(\N)c2ccccc2)c(Br)c1	5059616	OMMYUQNEIVTUFG-UHFFFAOYSA-N	405.292	3.989	30	50	HHEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1	5118808	PHCWLLSJKPEIGF-NRFANRHFSA-N	409.482	3.791	30	50	HHEA	
C=CCN(CC=C)C(=O)c1c(CCc2ccccc2)n(C[C@@H]2CCCO2)c(C)cc1=O	14991493	PKBHVQWZDLNQIH-QFIPXVFZSA-N	420.553	3.935	30	50	HHEA	
COc1ccc(C(=O)Nc2ccc(/C(C)=N\NS(=O)(=O)c3ccccc3)cc2)cc1	17093592	ZMFFABGOPDIWPF-JLPGSUDCSA-N	423.494	3.650	30	50	HHEA	
CC(C)(C)c1nc(C/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)no1	328606018	QDNJOVBBECAQFT-YJBOKZPZSA-N	413.453	3.926	30	50	HHEA	
C=CCn1c(SCC(=O)NC2CCCCC2)nc2sc3c(c2c1=O)CCC3	632097	RVYQXBULEMODLG-UHFFFAOYSA-N	403.573	3.674	30	50	HHEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	96287851	SPBCRMDLNNKOAQ-HXUWFJFHSA-N	412.442	3.754	30	50	HHEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)cc1[N+](=O)[O-]	100178638	CELONTQVWDTBAW-NDOOJQSLSA-N	405.410	3.694	30	50	HHEA	
N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCCN2[C@H]3Cc2ccccc2)cn1	2356157198	DXAVSZOZQGZHEB-KJBBBAAKSA-N	400.526	3.511	30	50	HHEA	
CCOc1ccccc1[C@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2	848029	JQNQTGRLOVVQBR-ZHRRBRCNSA-N	411.498	3.775	30	50	HHEA	biogenic
C[C@@H](/N=C(/O)c1csc(-c2cnccn2)n1)c1ccc(N2CCCN=C2O)cc1	328594215	ZJZRKQIMOUCLCF-CYBMUJFWSA-N	408.487	3.790	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(C)c1	2854665	XUAVGCXTMJSXAX-UHFFFAOYSA-N	422.510	3.957	30	50	HHEA	
COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(N(C)C)cc2)cc(OC)c1OC	5328505	CSQXADZDQPHMPC-CIAFOILYSA-N	413.503	3.582	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1	6458867	CEEGJYXWMZBNMV-IBGZPJMESA-N	422.393	3.566	30	50	HHEA	
COc1ccc(Cc2nc3ccccc3c(=O)n2/N=C/c2cccs2)cc1OC	1221280	WAGDKUJJPYPTQD-OEAKJJBVSA-N	405.479	3.948	30	50	HHEA	
C=CCOc1cccc(C(=O)N2CCC[C@@](CO)(Cc3ccc(F)cc3F)C2)c1	12224808	UIYHDVQGVUAPBJ-HSZRJFAPSA-N	401.453	3.987	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	18355211	JFLDDMPVAHDIRG-OAQYLSRUSA-N	408.498	3.534	30	50	HHEA	
COc1ccc(CN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)cc1	19901666	RDMLEOHUFXRJKZ-UHFFFAOYSA-N	411.509	3.998	30	50	HHEA	
O=[N+]([O-])c1ccc(N/N=C(/C[n+]2ccccc2)c2ccc(Cl)cc2)c([N+](=O)[O-])c1	5514421	HATVDGBASMYWTH-PYCFMQQDSA-N	412.813	3.960	30	50	HHEA	
C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc(OC)cc4)on3)cc21	32593397	DMWJGLUSKUVAMW-UHFFFAOYSA-N	405.410	3.514	30	50	HHEA	
O=C(/C=C/c1ccc(I)cc1)C1C(=O)c2ccccc2C1=O	100369019	UFOKQVXTWHBJSL-JXMROGBWSA-N	402.187	3.569	30	50	HHEA	
C[C@@H](c1nc2ccccc2[nH]1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N	951723473	POIUUUOYVZOBNJ-ZDUSSCGKSA-N	401.495	3.960	30	50	HHEA	
C#CC1(C(=O)NC[C@@H](NC(=O)c2cncc3[nH]ccc23)c2ccc3ccccc3c2)CC1	1875360780	LLUVXOLPQVDDFH-JOCHJYFZSA-N	422.488	3.717	30	50	HHEA	
COc1ccc(C(=O)C[n+]2cc(Br)cc3ccccc32)cc1[N+](=O)[O-]	2471267	GXSUWOAREBDPHE-UHFFFAOYSA-N	402.224	3.690	30	50	HHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1	2775511	GOFSVBPCVQNJBW-OAQYLSRUSA-N	413.514	3.966	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1	6785940	LGWRASJSWMIJDN-LJQANCHMSA-N	415.873	3.963	30	50	HHEA	
COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc(Br)c1O	13914732	MPVKAASEEMBGER-MRXNPFEDSA-N	417.259	3.674	30	50	HHEA	
C=CCN(c1ccc(C(=O)Nc2ccc(Br)cc2)cc1)S(C)(=O)=O	667702	PMTODNYORQKWCJ-UHFFFAOYSA-N	409.305	3.653	30	50	HHEA	
O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	1220238	YTPNXUIMBBTMAW-UHFFFAOYSA-N	424.500	3.773	30	50	HHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)cc1	2775510	GOFSVBPCVQNJBW-NRFANRHFSA-N	413.514	3.966	30	50	HHEA	
COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@@H]1c2ccccc2C[C@@H]1O	328604484	KEMQJPIOJXYPEL-BPCBYJRWSA-N	419.481	3.573	30	50	HHEA	
COc1cc(/C=N/Nc2nc3ccccc3c(=O)[nH]2)ccc1OCc1ccccc1	5044814	YVCKBJGHSGKXSY-ZVHZXABRSA-N	400.438	3.957	30	50	HHEA	
Cc1ccc(S(=O)(=O)N/N=C\c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)cc1	13546381	UQYZLXYJBJDVSW-HAHDFKILSA-N	410.543	3.781	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC	19637877	AGJKYZNJMYHPFT-LJQANCHMSA-N	415.486	3.632	30	50	HHEA	
C=CCOc1ccccc1C=c1sc2nc(-c3oc4ccccc4c3C)nn2c1=O	254795955	UGWIRIWVPPQONZ-UHFFFAOYSA-N	415.474	3.985	30	50	HHEA	
COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/Cc1nc2ccccc2n1C1CC1	328605434	NQJIVLFZHFGKJV-JTSKRJEESA-N	423.517	3.839	30	50	HHEA	
CCOC(=O)c1c(NC(=O)CSc2nc(C)ccc2C#N)sc2c1CCC2	663273	AHYJKHNKGJXHCN-UHFFFAOYSA-N	401.513	3.719	30	50	HHEA	
CCCc1cc(N2CCN(C(=O)c3ccco3)CC2)n2c(nc3ccccc32)c1C#N	1104285	SNIQBCMRFMSIBF-UHFFFAOYSA-N	413.481	3.867	30	50	HHEA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1	2543125	NISBWBICUZFOLN-XQNSMLJCSA-N	424.478	3.617	30	50	HHEA	
CCOC(=O)c1sc(N/N=C2\C(=O)C=Cc3ccccc32)c(C(=O)OCC)c1C	17837398	MHLADHDUYPPGEB-XLNRJJMWSA-N	412.467	3.822	30	50	HHEA	
CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2cc(Br)cnc21	169746267	SDQGAPHZJCNKFB-UHFFFAOYSA-N	423.116	3.881	30	50	HHEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	27532964	KEFNKNFXYKMYHO-OAQYLSRUSA-N	418.453	3.905	30	50	HHEA	
O/C(=N/C[C@H](O)c1cccc(F)c1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1	328602695	CFURBPWOWNUJMS-DZFGPLHGSA-N	413.424	3.918	30	50	HHEA	
C[C@@H](NC(=O)C1(C(=O)N[C@H](C)c2ccc(C#N)cc2)CCC1)c1ccc(C#N)cc1	474081702	KRKXQIBDSRCXSJ-IAGOWNOFSA-N	400.482	3.655	30	50	HHEA	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	5094026	HUGRMIXOGJMWDV-FQEVSTJZSA-N	404.426	3.596	30	50	HHEA	
Cc1[nH]c(/N=C(/N)Nc2ccccc2C(F)(F)F)nc(=O)c1Cc1ccccc1	20512155	ULTVWMLBYQACCP-UHFFFAOYSA-N	401.392	3.746	30	50	HHEA	
CCC/C(=N\NS(=O)(=O)c1cc(OC)ccc1OC)c1ccc(Cl)s1	17082582	XNDNDSIZPHEJMB-LDADJPATSA-N	402.925	3.901	30	50	HHEA	
CC(C)CN1C(=O)[C@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1C#N	1875253790	PJNJVCNOZDHNHR-UOODYVSWSA-N	420.538	3.852	30	50	HHEA	
N#Cc1cc(Oc2ccc3c(c2)CCC(=O)O3)c(-n2nnc3ccccc32)cc1C#N	2867271	XUQHIDQFCOJHEZ-UHFFFAOYSA-N	407.389	3.808	30	50	HHEA	
C=CCOc1cccc(C(=O)N2CCC(C[C@H]3CCCCO3)(C(=O)OCC)CC2)c1	12201043	TZWBOOCJFCJRFG-OAQYLSRUSA-N	415.530	3.996	30	50	HHEA	
O=C(C#Cc1ccccc1)NC[C@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1	14997941	SUNYFEDBMDDAKD-JOCHJYFZSA-N	406.501	3.507	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc1O	218079125	FIFMSTSMMGCDSI-DMOKECBHSA-N	415.401	3.853	30	50	HHEA	biogenic
COc1ccc(N=C(O)CN2C[C@H]3CCC[C@@]3(c3nc(C(C)C)no3)C2)cc1OC	328606265	QWKRBWXVKGABLS-IVZQSRNASA-N	414.506	3.852	30	50	HHEA	
COc1ccc(-c2nnc(S)n2/N=C/c2c(C)nn(-c3ccccc3)c2C)cc1	5611803	QSAWSDZHSJVGOO-LPYMAVHISA-N	404.499	3.927	30	50	HHEA	
Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(C(=O)C#Cc2ccccc2)C1	14991911	SIVBDZTXSKGNCA-LEWJYISDSA-N	421.566	3.814	30	50	HHEA	
C#CC[C@H](C)C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccc(OC(F)F)cc2[nH]1	2325872208	MNEGGNLPCGFCJW-XKQJLSEDSA-N	417.456	3.586	30	50	HHEA	
Cc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)o1	6503823	MFZGANZOTVJICY-UPWAIKHBSA-N	404.879	3.500	30	50	HHEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)c([N+](=O)[O-])c1	105207577	XRDRXBAZMHINHE-DMCOBNCRSA-N	417.421	3.694	30	50	HHEA	
C/C(=N\OCC(=O)Nc1nc2cc(F)c(F)cc2s1)c1ccc2c(c1)OCO2	222050927	HVCLFLNMIZRNAU-NUGSKGIGSA-N	405.382	3.683	30	50	HHEA	
CC(C)Oc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N	5318707	ZSJAMKKWJPYYJE-UHFFFAOYSA-N	416.397	3.702	30	50	HHEA	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1	13570483	LGNFQENEDXHIKV-LJQANCHMSA-N	414.527	3.677	30	50	HHEA	
Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccccc3)NC2=O)cc1Cl	14134973	KVLPDDJKJJVZEM-BTZNOAQDSA-N	400.891	3.599	30	50	HHEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(Br)cc2)cc1	16789674	ISNRLZLXXVBHGV-YBFXNURJSA-N	418.320	3.973	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1	19762032	INISUTIWWIZODB-CVDCTZTESA-N	418.493	3.633	30	50	HHEA	
COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(C(=O)c2sccc2C(C)C)C1	328607376	VZAJXYKSEPWYPH-AWEZNQCLSA-N	404.536	3.565	30	50	HHEA	
COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)c1	4914175	NAFDNOADHKVFOY-KXBFYZLASA-N	407.466	3.717	30	50	HHEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC)cc1OC	4986670	SCSVAMRECPYAAV-NVXWUHKLSA-N	407.466	3.717	30	50	HHEA	
COc1ccc(N[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)cc1OC	12449491	YOEKEMQHKDWLPS-SFHVURJKSA-N	414.571	3.964	30	50	HHEA	
C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC(C3CC3)C3CC3)nc2c1=O	72418812	YFJVRKPAAQOWNI-UHFFFAOYSA-N	422.916	3.921	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1	18101727	SCWPZQWSEPPJTP-FQEVSTJZSA-N	404.422	3.770	30	50	HHEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2ccccc2O)C1	328603113	DVMRGNGAJOWEBU-KRWDZBQOSA-N	418.497	3.922	30	50	HHEA	
Cc1ccc(/N=C2/S[C@@H](CC(=O)NC3CC3)C(=O)N2CC2(F)CCC2)cc1F	1875262545	QIMHRAXSEFPYQS-UAFKWENTSA-N	407.486	3.627	30	50	HHEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(OC)c(OC)c2)c1	5408626	PSKFAXWATQCIQG-CIAFOILYSA-N	414.487	3.914	30	50	HHEA	
C/C(=N\N=C(/N)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1cccs1	8656306	SEVVLOLBFDLICY-DGURAOSJSA-N	406.920	3.506	30	50	HHEA	
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1	101642922	WREMEDARWKIYJK-ONGXEEELSA-N	416.268	3.979	30	50	HHEA	biogenic,in-vitro
COc1cc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc(OC)c1OC(C)=O	1250092	BVNZEKFKVKFNIJ-RGVLZGJSSA-N	404.492	3.813	30	50	HHEA	
O=C(O)[C@](F)(N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F	100912120	NSGRAEPMDQXOGI-REOHCLBHSA-N	409.073	3.706	30	50	HHEA	
COC(=O)c1ccc2nc(C/N=C(/O)c3cnc(Cc4ccccc4)s3)[nH]c2c1	328591753	FGGBSNAXJBTJBK-UHFFFAOYSA-N	406.467	3.902	30	50	HHEA	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2F)S1)c1ccc(Cl)cc1	12378844	HEPOPIORXVDNAP-JKHIYUEESA-N	418.881	3.820	30	50	HHEA	
C=CCOc1cccc(C(=O)N2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)c1	55384214	WHUOJVYBXJMAMC-NRFANRHFSA-N	423.532	3.817	30	50	HHEA	
CC(C)=C1Oc2c(ccc3c2[C@@H](c2cc4cccc5c4n(c2=O)CC5)CC(=O)O3)C1=O	217822045	OVODEIGNLPNYBL-MRXNPFEDSA-N	413.429	3.868	30	50	HHEA	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1OC	20135636	IVMLKAHUIIRWIC-LJQANCHMSA-N	414.527	3.677	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)cc2)cc1	8740980	JZFYGYMRMMQLSJ-GOSISDBHSA-N	421.840	3.922	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Br)cc1	9270855	BQGZJVOHTUOZDF-INIZCTEOSA-N	420.259	3.575	30	50	HHEA	
O=C(C[C@H]1S/C(=N\N=C\c2ccco2)NC1=O)Nc1cccc(Cl)c1Cl	13142050	DWAGVSGJBODARQ-OZOTYFBYSA-N	411.270	3.537	30	50	HHEA	
COc1ccc(CCN2CCC[C@@H](CN(C)Cc3ccc(C#CCCO)cc3)C2)cc1	55211614	WXGGJWDSPPORQJ-SANMLTNESA-N	420.597	3.816	30	50	HHEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)cc1[N+](=O)[O-]	100178642	CELONTQVWDTBAW-VERHTMNUSA-N	405.410	3.694	30	50	HHEA	
CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1cccc([N+](=O)[O-])c1Br	100716872	CHKZDFAPBBNBQQ-UYRXBGFRSA-N	407.220	3.982	30	50	HHEA	
CC[C@H](C)[C@@H](/N=C(/O)c1ccccc1)C(O)=Nc1ccc(F)c(S(=O)(=O)NC)c1	328592292	NCDBSLCKDDCLLT-SCLBCKFNSA-N	421.494	3.741	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cccs1	2368448	PCRKRSIDPQYBKF-UHFFFAOYSA-N	414.512	3.710	30	50	HHEA	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl	2821561	KXPDTKVGYHQMPG-NTEUORMPSA-N	415.232	3.672	30	50	HHEA	
COc1ccc(OC)c([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	4722082	ZJFCSDACVVLBTD-PXNSSMCTSA-N	420.509	3.897	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccs2)cc1	5408543	FGSUAAQEBOFXEG-APWZRJJASA-N	413.495	3.904	30	50	HHEA	
COc1cc(OC)cc(C(=O)/N=C(/Nc2nc(C)cc(C)n2)Nc2ccccc2F)c1	17195609	CLJCERMIWMQKKC-UHFFFAOYSA-N	423.448	3.970	30	50	HHEA	
COc1ccc(CCN(C)CC(=O)N(C)[C@@H](C#N)c2ccccc2Cl)cc1OC	5668521	PVXGSHSRWXPZLD-IBGZPJMESA-N	415.921	3.555	30	50	HHEA	
CN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@H]1CCCN(Cc2ccccc2F)C1	12464103	KDXAVSNSNMLCRO-QFIPXVFZSA-N	408.517	3.685	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(F)cc1	14943822	QYLGFGXBFNFZNH-HMFYCAOWSA-N	407.441	3.619	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c(C)c1	18191562	HRNAFQWHAMKXKJ-LJQANCHMSA-N	414.527	3.595	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc(O)c1	20109783	PGEQXBVYWKTQPQ-MWTRTKDXSA-N	419.477	3.935	30	50	HHEA	
C#CCCC1(CCNC(=O)CC2(CC(=O)Nc3nccs3)CCCCC2)N=N1	2325893611	JNCAAWCTTFNDJD-UHFFFAOYSA-N	401.536	3.894	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@@H]2[C@@H]3CCCN(C(=O)OC(C)(C)C)[C@@H]3C2(C)C)N=N1	2325894841	SOCWOTAEJQATIT-JQHSSLGASA-N	402.539	3.882	30	50	HHEA	
CC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@@]1(NC(=O)C1CCCCC1)C(F)(F)F	2869478	VEJOLKHBIWOGES-LJQANCHMSA-N	400.441	3.632	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1)c1ccc(Cl)cc1	5814198	NPCULPNZQCNGDE-IBGZPJMESA-N	405.841	3.909	30	50	HHEA	
COc1ccc(-c2csc(NC(=O)C3CCN(C(C)=O)CC3)c2C#N)cc1OC	6731114	MKOUVEBSHASHRX-UHFFFAOYSA-N	413.499	3.501	30	50	HHEA	
CN(Cc1ccc(C#CCCO)cc1)CC1CCN(CCc2cccc(F)c2)CC1	11775150	BTJKAVPEDMTIAW-UHFFFAOYSA-N	408.561	3.946	30	50	HHEA	
C=CCc1cccc2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(=O)oc12	20025194	OXEVSPHGVPJFKM-YRNVUSSQSA-N	414.505	3.993	30	50	HHEA	
C#CCN(Cc1ccc(C)cc1)C(=O)[C@H]1CCCN1c1ncnc2sc(C)cc12	2325827740	OWYNNZLSEYBKOI-HXUWFJFHSA-N	404.539	3.939	30	50	HHEA	
N/C(=N\OC(=O)COc1ccc(Cl)cc1Cl)c1cccc(Br)c1	6974403	HARJLBMGLCFRBK-UHFFFAOYSA-N	418.074	3.998	30	50	HHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2)cc1	6308925	PHPFBQOXESKIQL-OAQYLSRUSA-N	407.466	3.866	30	50	HHEA	
CCOC(=O)c1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(Cl)cc3)NC2=O)cc1	8656189	HTCKTWVCTVGMKT-QQZPLFJDSA-N	415.902	3.681	30	50	HHEA	
C=CCN(Cc1cccc(-c2nc([C@@H]3CCCO3)cc(=O)[nH]2)c1)Cc1ccccn1	23192326	ASDCKZWRYAGFPX-QFIPXVFZSA-N	402.498	3.872	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@H](CC(=O)N[C@H](C)c2ccncc2)c2ccccc2)N=N1	2325899751	VBYNATBPTCTZKJ-WIYYLYMNSA-N	417.513	3.862	30	50	HHEA	
C=C(C)Cn1c(SCC(=O)Nc2nccs2)nc2sc3c(c2c1=O)CCC3	2180583	WSOWKTIQSRWZLJ-UHFFFAOYSA-N	418.569	3.710	30	50	HHEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccccc1OCC(=O)O)Nc1ccccc1-2	3640171	MLVAEZJRRPVSLX-LJQANCHMSA-N	422.466	3.783	30	50	HHEA	
CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	4060939	SVZXGNUAPYDUBS-OAQYLSRUSA-N	413.514	3.879	30	50	HHEA	
O=C(O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(Cl)cc2)S1	18102217	ZKZZWSBHLNIRGN-BSBNDGSWSA-N	418.858	3.675	30	50	HHEA	
N#Cc1ccc(-c2n[nH]cc2CN[C@@H](CC(=O)O)Cc2cc(F)c(F)cc2F)cc1	2325850628	DARLAOJHSBWRLI-MRXNPFEDSA-N	414.387	3.541	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccc1O	2855493	BOACGOSHVOQISW-UHFFFAOYSA-N	410.499	3.966	30	50	HHEA	
C[C@H](NC(=O)C1(C(=O)N[C@H](C)c2ccc(C#N)cc2)CCC1)c1ccc(C#N)cc1	474081701	KRKXQIBDSRCXSJ-CALCHBBNSA-N	400.482	3.655	30	50	HHEA	
CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccccc2F)cc1	14957126	MXUJQATVMGBYSQ-NRFANRHFSA-N	417.484	3.941	30	50	HHEA	
CCc1c(C(F)(F)F)noc1NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	253427753	CFTTXJJNHPUAJQ-UHFFFAOYSA-N	413.299	3.947	30	50	HHEA	
C=CCn1c(=O)c(CNC[C@H]2COc3ccccc3O2)cc2cc3c(cc21)CCC3	299774346	CFYWUOVTSUGLCC-NRFANRHFSA-N	402.494	3.606	30	50	HHEA	
Cc1cc(=O)c(C(=O)Nc2ccc(C#N)c(F)c2)nn1-c1cccc(C(F)(F)F)c1	464648998	HYKORVFMQPLSLD-UHFFFAOYSA-N	416.334	3.823	30	50	HHEA	
O=C(Oc1ccccc1/C=N/NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1	2543160	QYJWNQVPOSTXAC-HYARGMPZSA-N	414.870	3.872	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Br)c1	9046111	QPUCFVJQKORGKJ-INIZCTEOSA-N	420.259	3.657	30	50	HHEA	
COC(=O)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1	95351746	GUXKOCUKGJWDBU-IBGZPJMESA-N	415.449	3.929	30	50	HHEA	
COc1ccc(/C=N/n2c(-c3ccc(OC)c(OC)c3)n[nH]c2=S)c(OC)c1	1475984	FIKXBHUNDSKEKX-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
C=CCN1C[C@@H](C(=O)N(C)CCCN2c3ccccc3CCc3ccccc32)CC1=O	952961205	XKFNDMMZMDKXGB-QFIPXVFZSA-N	417.553	3.806	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Br)cc1	9270858	BQGZJVOHTUOZDF-MRXNPFEDSA-N	420.259	3.575	30	50	HHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C/C=C/C(C)C)CC2)C1=O	11964815	FVDBHPOKDQQUHN-ZMXFDXOUSA-N	421.585	3.857	30	50	HHEA	
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)c1cn(CCN2CCCCC2)nn1	12092443	POPMKVRWBQNXCW-GGAORHGYSA-N	405.546	3.852	30	50	HHEA	
C=CCN(CC=C)Cc1ccc(OC)c(OC[C@H](O)CN2CCCCCCC2)c1	15074818	RWSVMEBVJSUWPB-JOCHJYFZSA-N	402.579	3.875	30	50	HHEA	
CO/C(O)=N/CCC/C(O)=N/[C@H](C)c1ccc(Br)cc1OCCCO	328592215	QANZLFQACDXTKL-GFCCVEGCSA-N	417.300	3.568	30	50	HHEA	
COc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cc(C#N)ccn4)C3)c3cccc(=O)n32)c1	2356157975	UKXNVFITLRDWOK-QTEQDKRBSA-N	412.493	3.531	30	50	HHEA	
CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(C(F)(F)F)c3)S2)cc1	6142419	HOHXSXNINKFBBK-KZKMUKRCSA-N	420.460	3.936	30	50	HHEA	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)C3=CC[C@@]21C	257358399	UAVIQRCLRCDYPF-WXUIVKLTSA-N	400.515	3.548	30	50	HHEA	
COc1cc(F)c(S(=O)(=O)N2CCCc3cccc(N=C(C)O)c32)cc1OC	328591038	TUCPWIRZSQAZAT-UHFFFAOYSA-N	408.451	3.592	30	50	HHEA	
Cc1cc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3cccs3)cc2)nc(C)n1	2916794	AHESHJXRFQMVJJ-MDZDMXLPSA-N	414.512	3.764	30	50	HHEA	
C#Cc1ccc(CN2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1	11772032	QYPKLFTYHQIYLA-NRFANRHFSA-N	420.553	3.994	30	50	HHEA	
C=C1C[C@@H]1c1nc(-c2ccc(I)cc2)nn1C[C@@H]1CCCO1	1875348803	CXAJLACFXQPJSL-GJZGRUSLSA-N	407.255	3.772	30	50	HHEA	
C[C@@H]1CCc2c(sc3ncn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c23)C1	935810	WTJREGJTHBEYHZ-LLVKDONJSA-N	424.551	3.643	30	50	HHEA	
CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2	4178784	DKQUQNCVQISLJA-LJQANCHMSA-N	402.457	3.735	30	50	HHEA	
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC)c1	4914130	BTYUXGDRFAQNFD-KDOFPFPSSA-N	407.466	3.717	30	50	HHEA	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccnc1	9304360	KBZUWFAKCKMGCG-UHFFFAOYSA-N	424.555	3.903	30	50	HHEA	
N#CC1(c2ccccc2)CCN([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1	20509796	XRHFGSGVINGQGL-IBGZPJMESA-N	411.864	3.668	30	50	HHEA	
O=[S@]1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	103604873	RDYMFSUJUZBWLH-LLXUDWAZSA-N	406.929	3.690	30	50	HHEA	
N#Cc1cc([N+](=O)[O-])c(NCCc2nccs2)cc1NCCc1nccs1	225818758	MVHAKIREZBQCNI-UHFFFAOYSA-N	400.489	3.689	30	50	HHEA	
COc1ccc(-c2csc3ncnc(NN=C4C(=O)Nc5cc(O)ccc54)c23)cc1	915951883	LKHKYWQQUSKCNL-UHFFFAOYSA-N	417.450	3.841	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccncc1	4937595	ZEESUHQAJTVQRL-UHFFFAOYSA-N	405.405	3.674	30	50	HHEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1	13571259	WBBQEUBJEMDAIG-INIZCTEOSA-N	409.269	3.726	30	50	HHEA	
C=CCn1c(CN(C)Cc2cccn2-c2ccccn2)nnc1SC[C@H]1CCCO1	14998414	PLPMCNKGHJITPV-LJQANCHMSA-N	424.574	3.553	30	50	HHEA	
C[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccs2)C1	245310665	JMNZQKQCZMXZDL-PBHICJAKSA-N	412.540	3.966	30	50	HHEA	
COc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)cc1	2978148	HZYZPPOVDRWDLR-AUEPDCJTSA-N	407.257	3.934	30	50	HHEA	
COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)c1	4952170	JVULAGQHNUFERG-NRFANRHFSA-N	423.465	3.919	30	50	HHEA	
CCN([C@@H](C)c1cccnc1)S(=O)(=O)c1cc(Br)c(C#N)cc1F	241465973	NTOZWDVGWIRXML-NSHDSACASA-N	412.284	3.627	30	50	HHEA	
Cc1csc2ncc(C(=O)Nc3ccc(Oc4ccccc4)c(C#N)c3)c(=O)n12	777859221	UJSQGAJOIODUPP-UHFFFAOYSA-N	402.435	3.981	30	50	HHEA	
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@@H]3N(C(=O)c1ccccc1)CC2	908843	JSRKXRYSCMSCML-IBGZPJMESA-N	401.462	3.780	30	50	HHEA	
COc1ccccc1N/N=C1\C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1	4714122	UERDTXUFKQWHGB-FLFQWRMESA-N	415.409	3.822	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1)c1ccco1	85396760	LRZVVCRWHDNZPP-SFHVURJKSA-N	411.845	3.798	30	50	HHEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	105210981	OQQJZGLUIDSANQ-GFXPAPFISA-N	405.410	3.694	30	50	HHEA	
N#Cc1ccc(-c2ccc(OC(=O)C[S@](=O)c3ccccc3[N+](=O)[O-])cc2)cc1	4387501	BSCSHZUQIRBLPZ-GDLZYMKVSA-N	406.419	3.847	30	50	HHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1	6381458	XXVOOXVVCXBTCK-HXUWFJFHSA-N	411.429	3.615	30	50	HHEA	
C=CCC(O)(CC=C)CNC(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1	12315576	HIALGIFBLDDFRK-UHFFFAOYSA-N	402.498	3.529	30	50	HHEA	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(OCC)c1O	2982526	HHVVELBZEUAWBK-SFQUDFHCSA-N	422.506	3.659	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccnc1	17112385	QBBGNIPZWCBFAJ-NRFANRHFSA-N	424.497	3.650	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1C	18120193	BDVMCORHCJYCBE-ADLFWFRXSA-N	411.498	3.560	30	50	HHEA	
CC1(C)CCCN(C(=O)c2cccc(NC(=O)[C@H]3Cc4ccccc4O3)c2)[C@@H]1C#N	225495045	LENMCEWCHVFNGJ-NHCUHLMSSA-N	403.482	3.783	30	50	HHEA	
COc1ccc(C(=O)Nc2nnc(SCc3ccccc3C#N)s2)cc1OC	2836229	DVJNWFANCSORQO-UHFFFAOYSA-N	412.496	3.972	30	50	HHEA	
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2	4278847	AVWDIOMTSYASAL-UHFFFAOYSA-N	409.467	3.843	30	50	HHEA	
CCCCCCCc1ccc([C@H](O)CC[N+](C)(C)CCCS(=O)(=O)O)cc1	100656360	FUPYROAFYPQUSH-OAQYLSRUSA-O	400.605	3.977	30	50	HHEA	
CCc1ccc2[nH]c3nc(N/N=C/c4cc(OC)c(OC)c(OC)c4)nnc3c2c1	5030513	QIHHPBQLXBJQOU-SSDVNMTOSA-N	406.446	3.540	30	50	HHEA	
C[C@@H]1CO[P@](=O)([C@@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O1	25559899	VCSNHCRYVZGOAM-XTLFPSBJSA-N	409.611	3.717	30	50	HHEA	
Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1n[nH]c(C(F)(F)F)n1	328608407	YXMDKXPKWMCTRR-FZMZJTMJSA-N	406.368	3.683	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCCC[C@@H](C3CN(C(=O)OC(C)(C)C)C3)C2)N=N1	2325894789	PWTRLBCDFBTQRU-QGZVFWFLSA-N	402.539	3.838	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	18057736	IIXUZCQCXQMGAA-HXUWFJFHSA-N	415.405	3.768	30	50	HHEA	
N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1	245310745	KJIUIWMPLJPAED-VSKRKVRLSA-N	413.408	3.748	30	50	HHEA	
Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)nc2n1	815232	HRUFOKUREVQWJG-QMMMGPOBSA-N	402.430	3.681	30	50	HHEA	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)c1	5445653	MRJIWRSNBHPXAQ-NRFANRHFSA-N	416.433	3.882	30	50	HHEA	
CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@H]1c1ccc(Br)cc1	9019392	YLJGGZACQOWDEL-INIZCTEOSA-N	416.227	3.636	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)cc2)cc1	17180223	PLRGVMAETXLRHB-LJQANCHMSA-N	415.873	3.963	30	50	HHEA	
Cn1cc(CN2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)cc1C#N	72481072	GSGATZDNLFKYQD-UHFFFAOYSA-N	403.452	3.946	30	50	HHEA	
Cc1ccsc1/C(O)=N/C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(Cc2ccccc2)c1	328604674	KVADBLVYCMUAGD-FXAWDEMLSA-N	408.527	3.826	30	50	HHEA	
CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1	839850	JRPJPZAIBOCUCI-UHFFFAOYSA-N	419.506	3.971	30	50	HHEA	
CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1	2757858	CDNVJYOSZIWMKM-OAQYLSRUSA-N	413.514	3.964	30	50	HHEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3ccc(N4CCCC4)cc3)CC2)C1=O	11787417	KXUYFASAJOFHET-RUZDIDTESA-N	424.589	3.776	30	50	HHEA	
C#Cc1cccc(NC(=O)c2cc([N+](=O)[O-])cc(I)c2C)c1	225748869	JGFMTGXVZQJRIW-UHFFFAOYSA-N	406.179	3.741	30	50	HHEA	
COc1ccc(Br)cc1/C=N/N1CCN(c2ccccc2OC)CC1	946030	KHFWSJLQSRIXJN-KGENOOAVSA-N	404.308	3.622	30	50	HHEA	
COc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(Br)cc2)c1	1220779	DETFQSRLQYWBCC-KRWDZBQOSA-N	402.244	3.947	30	50	HHEA	
COc1cccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)c1	2977142	GYTPMBDDTOZAQF-AUEPDCJTSA-N	407.257	3.934	30	50	HHEA	
COc1cc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)ccc1O	6004800	FOKAQYWFJQOAAZ-GIJQJNRQSA-N	405.277	3.967	30	50	HHEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)o1	19883772	AQPOREWCWRWIMQ-SFHVURJKSA-N	402.878	3.771	30	50	HHEA	
COc1cc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(Cl)c3Cl)S2)ccc1O	1150783	RJNGPWUQQSVWQZ-PZEXIZOFSA-N	424.309	3.872	30	50	HHEA	
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1	4916245	FJNXYAOKDQVHDD-HNAYVOBHSA-N	407.466	3.717	30	50	HHEA	
C=CCSc1nnc([C@@H]2CCCN(Cc3ccc(OC)c(OCC)c3)C2)n1C	14982767	XYZOEAPEJWYBBG-QGZVFWFLSA-N	402.564	3.880	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(F)cc1	14943826	QYLGFGXBFNFZNH-SVMVAKDDSA-N	407.441	3.619	30	50	HHEA	
N#Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C#N)c(C#N)c3)c2)cc1C#N	22205263	PWIFWSRSQPUMRV-UHFFFAOYSA-N	418.368	3.612	30	50	HHEA	
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@]4(C)O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C	257357522	OMMDOKZNNZALJX-FLCXJGEOSA-N	404.547	3.802	30	50	HHEA	
CCOc1ccccc1N1CCN(C(=O)CC2=C(c3ccccc3)CCC2=O)CC1	823395444	XGYLSSQGGDRKID-UHFFFAOYSA-N	404.510	3.941	30	50	HHEA	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1F	1145461	CBAFOWJXZRSHOS-FQEVSTJZSA-N	423.440	3.869	30	50	HHEA	
O=[N+]([O-])c1cccc(/C=N/n2c(S)nnc2-c2ccc(Br)cc2)c1	6863103	WZHVENOMJVRKPY-RQZCQDPDSA-N	404.249	3.787	30	50	HHEA	
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1	20028844	FEHXJEHUEREWGD-IBGZPJMESA-N	420.431	3.532	30	50	HHEA	
C=CCn1c(CN(C)Cc2ccc3c(c2)OCCO3)nnc1SCC(=C)Cl	55120521	GSWVZTBJDCOPAH-UHFFFAOYSA-N	406.939	3.712	30	50	HHEA	
O=[S@@]1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	103600794	RDYMFSUJUZBWLH-HBJABFJCSA-N	406.929	3.690	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2ccc3c(c2)c(C(=O)O)nn3[C@H]2CCCCO2)N=N1	2325901083	SXVBIZJMWWQSQW-GOSISDBHSA-N	409.446	3.728	30	50	HHEA	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Br	4913089	LOGUMHLDRYHECF-LLVKDONJSA-N	408.292	3.713	30	50	HHEA	
C=CCOC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1cccc(Br)c1	16115849	WKJWXQYVSGBALU-LDADJPATSA-N	416.271	3.958	30	50	HHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1	33655179	AVIXOVHIYMFHQP-ZYNLMZJJSA-N	417.527	3.703	30	50	HHEA	
C=CCN(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	1442458	LTTPSVKYLBHXSR-GOSISDBHSA-N	413.861	3.701	30	50	HHEA	
COc1ccc(OC)c([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)c1	4722080	ZJFCSDACVVLBTD-XLIONFOSSA-N	420.509	3.897	30	50	HHEA	
Cn1cc(CN2CCCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)cn1	170607418	IAEQOVJAOLYKPG-UHFFFAOYSA-N	413.569	3.828	30	50	HHEA	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C(C)(C)C)cc1)C1=C(N2)c2ccccc2C1=O	2284726	GMWREMLDZWWRDI-KRWDZBQOSA-N	413.477	3.536	30	50	HHEA	
C=C(C)CC[C@H](C)N1CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1	11844349	UHCUPEOBSABLPB-IBGZPJMESA-N	417.594	3.575	30	50	HHEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)C1=O	11911587	QTDILVIYAGWQQB-XMMPIXPASA-N	421.545	3.565	30	50	HHEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)c1	17092981	SKEOOAINIBETOE-KBXCAEBGSA-N	422.437	3.616	30	50	HHEA	
C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCC=C)cc2Br)C1=O	2960618	VCHHGJJINKWCBM-OQLLNIDSSA-N	408.273	3.692	30	50	HHEA	
O=C1C=CC(=O)[C@H]2CC3=C(CC4=C(C3)CC3=C(C4)C[C@H]4C(=O)C=CC(=O)[C@@H]4C3)C[C@H]12	101082883	NXBLOLIOKMGRLM-URSFVKLHSA-N	400.474	3.932	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccccc1O	2859078	XPBZZRDEARSKLH-UHFFFAOYSA-N	408.483	3.770	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1	5045094	XIBFWNGTSSFDDN-SFHVURJKSA-N	401.846	3.573	30	50	HHEA	
N#Cc1ccc2c(c1)CC[C@H]2NC(=O)[C@@H](N)Cc1cc2cc(Br)ccc2o1	2325861607	VDFNWTUOYKYJBC-RBUKOAKNSA-N	424.298	3.740	30	50	HHEA	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccccc1	979680	XIKOYMQMFSPEGP-HZHRSRAPSA-N	424.478	3.535	30	50	HHEA	
C=CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1OC	4845208	CCFOEIPSRZHPIH-OAQYLSRUSA-N	408.454	3.631	30	50	HHEA	
CCOC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F	5061222	SORCGMGOLHXAQI-LBPRGKRZSA-N	402.266	3.774	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C)o2)cc1	5565092	BWXFMHYNIOPZMP-XLIONFOSSA-N	411.454	3.744	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1ccccc1	96832992	FFCRHUMGJFNTAL-FQEVSTJZSA-N	405.429	3.691	30	50	HHEA	
O=C1Nc2ccc(I)cc2/C1=N\Nc1cccc2cccnc12	100497241	BKYVUNJVVPONMC-UHFFFAOYSA-N	414.206	3.608	30	50	HHEA	
COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1OC	1832466	PHMNDAPQFYCRCU-AUEPDCJTSA-N	423.498	3.786	30	50	HHEA	
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@]4(C)O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]21C	257357521	OMMDOKZNNZALJX-BKYISAHNSA-N	404.547	3.802	30	50	HHEA	
N#Cc1cccnc1NCc1cccc(C(=O)N[C@@H]2c3ccccc3CC[C@@H]2CO)c1	170611722	VWFWXZRKTPIDAS-GGAORHGYSA-N	412.493	3.591	30	50	HHEA	
Cc1c(CN2CCC3(CC2)CN(C[C@@H](C)c2ccccc2)C(=O)O3)cc(C#N)n1C	72421035	IQRKSJJQFMZOOR-GOSISDBHSA-N	406.530	3.796	30	50	HHEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1	1506408060	VFTIWIGMBTVUAS-YLJYHZDGSA-N	412.530	3.678	30	50	HHEA	
Cc1cccc(C(=O)N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c1	631135	GAYNNSXKRAXFFA-UHFFFAOYSA-N	409.493	3.938	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2F)cc1	17159545	QQPMKLNAFKRXNU-JXFKEZNVSA-N	411.429	3.592	30	50	HHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c(C)c1	19928914	IOWSFRSRPRTWMM-JOCHJYFZSA-N	420.509	3.700	30	50	HHEA	
COc1ccc([C@@H]2C/C(=N/O)[C@@H](C)[C@@H](c3ccc(OC)c(OC)c3)N2)cc1OC	103540679	AWCKUYBPQYAMFK-CCIUMIMASA-N	400.475	3.963	30	50	HHEA	
C/C=C/C=C/C(=O)Nc1ccc(C(=O)[C@H](C#N)c2nc(C(=O)OCC)cs2)cc1	253424311	DGKBMWUEIWSJKA-QYFNKYOHSA-N	409.467	3.881	30	50	HHEA	
C=C1C[C@@H]1c1nc(-c2ccc(I)cc2)nn1C[C@H]1CCCO1	1875348802	CXAJLACFXQPJSL-CABCVRRESA-N	407.255	3.772	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2/C=C/c2ccccc2)cc1	25968109	LCFSWKHCGFUUKG-VUVZNRFTSA-N	405.450	3.779	30	50	HHEA	
CCc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)CSCC#N)cc1	242339341	ZHAFSYJNIFZKKI-SFHVURJKSA-N	403.548	3.626	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1ccsc1	14944787	IJXZRPGPNNLOHZ-VFVRVIDISA-N	401.509	3.603	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1	20028985	NQIWCJXUGFQTPM-LIXBPZJASA-N	417.889	3.516	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2ccc3c(c2)c(C(=O)O)nn3[C@@H]2CCCCO2)N=N1	2325901084	SXVBIZJMWWQSQW-SFHVURJKSA-N	409.446	3.728	30	50	HHEA	
COc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1sc2ccccc2c1Cl	4210563	YKPHOVVIBBQVIK-ZVBGSRNCSA-N	419.915	3.950	30	50	HHEA	
C#CCN(Cc1cccc(OC[C@@H](O)CN(C)C2CCCCC2)c1)Cc1ccco1	12195545	OVZAGOZDPROEIS-QHCPKHFHSA-N	410.558	3.919	30	50	HHEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	86005697	DVPDDQNCGICTPE-OAQYLSRUSA-N	419.456	3.999	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC	2776429	KEWXTNAHZFBBNJ-IBGZPJMESA-N	415.486	3.634	30	50	HHEA	
CC(C)(O)C#Cc1ccc(CN2CCc3ccc(NC(=O)[C@@H]4CCCO4)cc3C2)s1	12714559	RGMZQOFXXUQOCW-QFIPXVFZSA-N	424.566	3.546	30	50	HHEA	
CC1(C)OB(c2cccc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)OC1(C)C	203616935	CDDAYWROTQQONU-UHFFFAOYSA-N	406.140	3.952	30	50	HHEA	
CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(CC#N)cc1	912876	BXDQTZXNYKKRPF-UHFFFAOYSA-N	419.506	3.971	30	50	HHEA	
C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1	1127891	CNGFUDZJROHLLE-QGZVFWFLSA-N	401.825	3.831	30	50	HHEA	
CCOC(=O)NC(Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F	2937630	NGFNOAIXKVZCRV-UHFFFAOYSA-N	406.230	3.536	30	50	HHEA	
COc1ccc2c(c1)CC/C2=N\OC(=O)c1ccccc1I	4567940	ROCJTUDFUSLNLX-KNTRCKAVSA-N	407.207	3.807	30	50	HHEA	
CCn1ncc(-c2ccnc3c(C(=O)Nc4sc5c(c4C#N)CCC5)cnn23)c1C	13644614	LNKPLRSWJBQBIE-UHFFFAOYSA-N	417.498	3.595	30	50	HHEA	
COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)ccc1Cl	100528920	PVISJDAFMKJJTQ-YYCZWDADSA-N	424.840	3.528	30	50	HHEA	
O=[S@@]1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	103600804	RDYMFSUJUZBWLH-NXRIITRSSA-N	406.929	3.690	30	50	HHEA	
COc1cc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)cc(Br)c1O	2387603	YZROHNWJBUSBGB-UFWORHAWSA-N	423.267	3.732	30	50	HHEA	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)ccc1Cl	100182682	DQVLZPDJSKGTCB-WGDOVBHHSA-N	424.840	3.829	30	50	HHEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1	100558543	ZTDDRTJILKTRFB-LAUBAEHRSA-N	411.498	3.718	30	50	HHEA	
CCCC(Cl)=NO[C@@](NC(=O)Nc1cccc(F)c1)(C(=O)OC)C(F)(F)F	245329522	ZZQPWGNQUKBVJW-AWEZNQCLSA-N	413.755	3.748	30	50	HHEA	
Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c(C)n1-c1ccc(C#N)cc1	728306891	BGSHQXYCTPHYLX-UHFFFAOYSA-N	400.482	3.634	30	50	HHEA	
COc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(Cl)c3)S2)cc1OC	15659974	HDTARIFGHXVREB-RYFGYPJOSA-N	403.891	3.521	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccccc1[N+](=O)[O-]	12385070	FFCUXHPVMCBGKC-OPURJYLOSA-N	407.426	3.826	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(O)c1	6785936	OXESYAPAOSSIMJ-GOSISDBHSA-N	401.846	3.660	30	50	HHEA	
O=C(C[C@H]1S/C(=N/N=C/c2cccc(Cl)c2Cl)NC1=O)Nc1ccccc1	16115142	XYZKKFPNIDFZES-YVJZOELXSA-N	421.309	3.944	30	50	HHEA	
C=CCc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc(OCC)c1O	32639065	OADLYFXPPYJRIY-HAHDFKILSA-N	410.495	3.985	30	50	HHEA	
Oc1ccc(Br)cc1C=NN1CCN(Cc2ccccc2Cl)CC1	239038377	DBESJYCBRRQKGA-UHFFFAOYSA-N	408.727	3.960	30	50	HHEA	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1	1125001	GIVNNLAZDKQFKH-UHFFFAOYSA-N	422.510	3.977	30	50	HHEA	
CCOC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2	2432673	VQQCNPYHRAVRAY-FQEVSTJZSA-N	424.419	3.719	30	50	HHEA	
C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O	6168410	RYEWBFPBNQARHK-WZMONFQBSA-N	414.556	3.601	30	50	HHEA	
C=CCOc1ccccc1CN1CCC[C@@H](CNS(=O)(=O)Cc2ccccc2)C1	12431448	RZHVARBOUWJWDW-NRFANRHFSA-N	414.571	3.583	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCC1C3CC4CC(C3)CC1C4)C2	14732663	WQQUWLZFLFMQFW-UVFITVQJSA-N	422.617	3.824	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccn1	19770353	GKQUJKLEIAAPMA-HOYKHHGWSA-N	418.493	3.633	30	50	HHEA	
O/C(=N/C[C@@H](O)Cc1ccccc1)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1	328603734	HABOZECQENOUJV-RJGXRXQPSA-N	405.498	3.569	30	50	HHEA	
CCc1cc(C#N)c(NS(=O)(=O)c2cc(Cl)c(NC(C)=O)cc2OC)s1	253427777	CVUFZPRDJRPFCK-UHFFFAOYSA-N	413.908	3.603	30	50	HHEA	
N#Cc1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)c4ccccc4)c3)CC2=O)cc1	1318167059	SOHCXHSZUGMIRG-HXUWFJFHSA-N	409.445	3.781	30	50	HHEA	
C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc2ccccc2n1	816370	PNNPDXTXHQHWMF-UHFFFAOYSA-N	405.483	3.681	30	50	HHEA	
Cc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1C	4384557	XIWYAZCGOWXVCJ-LJQANCHMSA-N	400.482	3.524	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Cl)c1	5118806	FIOMNVBKYHPTDU-IBGZPJMESA-N	415.873	3.963	30	50	HHEA	
CN1C(=O)COc2ccc(N=C(O)[C@H]3CCO[C@@H]3c3cnn(-c4ccccc4)c3)cc21	328605398	NFTOCOYLQGSNLV-PGRDOPGGSA-N	418.453	3.593	30	50	HHEA	
COc1ccc(OC)c([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	4722083	ZJFCSDACVVLBTD-FXAWDEMLSA-N	420.509	3.897	30	50	HHEA	
O=C1C[C@H](c2cc(Br)ccc2F)C2=C(O1)C(=O)c1ccccc1C2=O	4751954	RHWMOAZFJLMXNC-CYBMUJFWSA-N	401.187	3.952	30	50	HHEA	
CN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@H]1CCCN(CCc2ccccc2)C1	15063445	PCXHMUYZSZBHMS-DEOSSOPVSA-N	404.554	3.588	30	50	HHEA	
COc1ccc(C=NN2CCN(Cc3ccccc3Cl)CC2)c(OC)c1OC	244893014	YTUOONGMAKUCRO-UHFFFAOYSA-N	403.910	3.518	30	50	HHEA	
COCC[C@H](/N=C(/O)c1cc(-c2ccc(C)cc2)nc2c1cnn2C(C)C)C(=O)OC	328594034	JWZOJCSEPVLBSS-IBGZPJMESA-N	424.501	3.870	30	50	HHEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(Cc2nc(C)ccc2O)C1	328602770	CWTJCWMXXRMWIS-GOSISDBHSA-N	419.529	3.985	30	50	HHEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2cn(C)c3ccccc23)C1	1857737413	LFFXGJMHKBYHGI-SFHVURJKSA-N	403.482	3.990	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@@H](C(=O)O)c2ccc(OCc3ccccc3)cc2)N=N1	2325900606	BOKFCRFVQGGUFL-OAQYLSRUSA-N	405.454	3.863	30	50	HHEA	
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccccc1	979584	RJHSOOBUNNHWQH-XQNSMLJCSA-N	424.478	3.617	30	50	HHEA	
C=CCNC(=O)c1sc2ncnc(NCCc3ccc(OC)c(OC)c3)c2c1C	15004546	RMUABSRYPXZVJD-UHFFFAOYSA-N	412.515	3.587	30	50	HHEA	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1	20028843	FEHXJEHUEREWGD-LJQANCHMSA-N	420.431	3.532	30	50	HHEA	
N#Cc1ccc(-c2nnc(CN3CCC[C@@H](c4ncc(C(F)(F)F)[nH]4)C3)o2)cc1	225536916	QSKWXWVONDTGKF-CQSZACIVSA-N	402.380	3.730	30	50	HHEA	
C[C@H](NC(=O)c1ccccc1NC(=O)CO/N=C(/N)c1cccs1)c1ccccc1	170138556	OZBPPZMZXHBABC-HNNXBMFYSA-N	422.510	3.515	30	50	HHEA	
CC(C)(C)Nc1nc(NCc2ccccc2)nc(N/N=C/c2ccc3c(c2)OCO3)n1	5015285	GDGIZWJZVORFLE-ZMOGYAJESA-N	419.489	3.869	30	50	HHEA	
CCOC(=O)c1ccc(NC(=O)CSc2nc3c(cc2C#N)N2CCC3CC2)cc1	8590762	VRQVLVWHYRMLBX-UHFFFAOYSA-N	422.510	3.558	30	50	HHEA	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	100879603	XHPVOVSMENZZPI-XDYTVGAFSA-N	414.417	3.802	30	50	HHEA	
C=CCN(CC=C)Cc1ccc(OC)c(OC[C@@H](O)CN2CCCCCCC2)c1	15074817	RWSVMEBVJSUWPB-QFIPXVFZSA-N	402.579	3.875	30	50	HHEA	
CC[C@H](C)c1ccc(S(=O)(=O)N/N=C/c2c[nH]nc2-c2ccc(OC)cc2)cc1	17089247	BWJUFMAHKUFPOP-FVQJWRHTSA-N	412.515	3.911	30	50	HHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccccc2F)cc1	6564911	BMZDVNQRBBIEKE-HXUWFJFHSA-N	411.429	3.615	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1	6786081	LGWRASJSWMIJDN-IBGZPJMESA-N	415.873	3.963	30	50	HHEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)/C(F)=C/c3ccccc3)CC2)C1=O	12162799	DURQWLKWFMTTKH-SCFJIEIRSA-N	413.493	3.512	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc([N+](=O)[O-])cc1	12385046	STQPJPZIRQQOBU-OPURJYLOSA-N	407.426	3.826	30	50	HHEA	
CCCCc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(F)cc2)cc1	17081888	PNFXKMDCPCXZRE-UCQKPKSFSA-N	400.479	3.871	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccs1	17722365	MQVYLBMCUWXOEE-ORAYPTAESA-N	413.495	3.686	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1	19771836	LQIYCAJAKFRKJZ-JOCHJYFZSA-N	422.525	3.924	30	50	HHEA	
COC(=O)c1ccc2c(B3OC(C)(C)C(C)(C)O3)cn(C(=O)OC(C)(C)C)c2c1	616567942	JWWJLMSXACHNRH-UHFFFAOYSA-N	401.268	3.510	30	50	HHEA	
C=CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1OC	4845207	CCFOEIPSRZHPIH-NRFANRHFSA-N	408.454	3.631	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2nc3ccccc3n2Cc2ccc(OC)nc2)N=N1	2325894691	HZYUEFKSUVCNSX-UHFFFAOYSA-N	402.458	3.782	30	50	HHEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	1220136	MLTGYKGAXPMDTK-UHFFFAOYSA-N	416.443	3.790	30	50	HHEA	
Cc1ccc(OCCOCCOc2ccc(Cl)cc2/C=N\n2cnnc2)cc1	2889055	DQMCYCGYRYDRGQ-CFRMEGHHSA-N	400.866	3.597	30	50	HHEA	
C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccco2)n1C	12279654	JKPLDVZYQCSSEU-OAHLLOKOSA-N	402.907	3.967	30	50	HHEA	
CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(C#N)cc2F)CC1	2871312	VUVNVKZSJLLSIZ-UHFFFAOYSA-N	414.868	3.662	30	50	HHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(F)c2)cc1	6308981	UINUZKOKQXVXPM-FQEVSTJZSA-N	411.429	3.615	30	50	HHEA	
Cc1ccc(S(=O)(=O)N/N=C\[C@H]2CCCC3=CC4(CC[C@@]32C)OCCO4)cc1	71786531	UBMJWNVNKPSHAT-DOQGUUOESA-N	404.532	3.529	30	50	HHEA	
CC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(=O)c1ccccc1	2871680	YAJUVUWSLQDWEM-NRFANRHFSA-N	416.399	3.623	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccccc2)cc1	17781793	FYRFGZCADHFTLO-OAQYLSRUSA-N	423.465	3.919	30	50	HHEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(O)cc2)c1	1142252	XCEMJNSRQGHBNU-SFHVURJKSA-N	421.478	3.952	30	50	HHEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)C1=O	11911586	QTDILVIYAGWQQB-DEOSSOPVSA-N	421.545	3.565	30	50	HHEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(O)c([N+](=O)[O-])c1)Nc1ccccc1-2	12343942	PQNBKZNBWRDGOQ-KRWDZBQOSA-N	409.427	3.934	30	50	HHEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]21C	257358271	SNMKPDYDNGYYEM-JRRAVPDASA-N	400.515	3.548	30	50	HHEA	
O=C(Cc1ccccc1)ON[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	3137406	LOMVCHRGDAGUHN-HNNXBMFYSA-N	419.648	3.960	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCC[C@@H](NC(=O)c3ccc4ccccc4c3)C2)N=N1	2325894636	DZIWOLBSJFCCTM-OAQYLSRUSA-N	402.498	3.916	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1	20561169	CNGYIJUOEZJSSY-BOUXLOLZSA-N	411.498	3.561	30	50	HHEA	
N#CC1(C(=O)N2CC[C@@](c3nc(-c4ccc(F)cc4)no3)(C(F)(F)F)C2)CCC1	952892265	GDCCUYVPOROLPO-GOSISDBHSA-N	408.355	3.602	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccccc1O	2851118	RTFIQVMOXUDEKD-UHFFFAOYSA-N	410.499	3.966	30	50	HHEA	
C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3ccc(OC)c(F)c3)n2)c1C	14953104	VZWZUFHSHBFRSU-UHFFFAOYSA-N	407.449	3.600	30	50	HHEA	
COc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1	100532579	VRJWATSYIFCBDG-FLFQWRMESA-N	415.409	3.822	30	50	HHEA	
N#Cc1cccc(-n2ccc(C(=O)N3CCCN(c4ccccc4Cl)CC3)n2)c1	253417347	KMYDIENISIKSOL-UHFFFAOYSA-N	405.889	3.750	30	50	HHEA	
COc1cccc(C(=O)[C@@H]2CCCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)c1	12597618	QQESSRUWZSWFIP-OAQYLSRUSA-N	405.494	3.553	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1ccccc1F)C2	14743120	XZWFLQWJNGPCND-LJQANCHMSA-N	410.537	3.872	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N2CCOCC2)cc1	19866108	UBOYBACGFHNSCL-QFIPXVFZSA-N	424.541	3.690	30	50	HHEA	
C=CCSc1nnc([C@@H]2CCCN(Cc3cc4c(cc3Cl)OCO4)C2)n1C	20109457	XXICHSMVIDDYPE-CYBMUJFWSA-N	406.939	3.855	30	50	HHEA	
Cc1ccc(SCCNC(=O)N=c2ccn(-c3cccc(F)c3C#N)[nH]2)cc1C	2325852423	FDQFRLMUCMLPST-UHFFFAOYSA-N	409.490	3.836	30	50	HHEA	
C#CCCC1(CCNC(=O)C[C@@](O)(c2nc3ccccc3s2)C(F)(F)F)N=N1	2325893750	YURXEXARYURPMU-QGZVFWFLSA-N	410.421	3.518	30	50	HHEA	
COc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(Br)cc2)c1	1220780	DETFQSRLQYWBCC-QGZVFWFLSA-N	402.244	3.947	30	50	HHEA	
CC[C@@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2	2783750	COWHODSSMYYRCO-MRXNPFEDSA-N	424.555	3.984	30	50	HHEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)ccc2OC)cc1	4986738	WBFADTQKCNUZCH-BEFAXECRSA-N	407.466	3.717	30	50	HHEA	
C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N3CCC(F)CC3)nc2c1=O	72418889	YMSDQQXQFGNEJG-UHFFFAOYSA-N	414.868	3.577	30	50	HHEA	
O=C(/C=C/c1cc2ccccc2nc1N1CCOCC1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	169944679	NRKAZPPZLYODBJ-FKRCMTTISA-N	418.537	3.985	30	50	HHEA	
COc1cc(OC)c(/C=N/n2c(S)nnc2-c2ccccc2Cl)c(OC)c1	6004259	MZHVBQWTFKCBSL-KEBDBYFISA-N	404.879	3.795	30	50	HHEA	
COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)c(OC)c1	11753621	XRRXOHDSMOCZHN-OAQYLSRUSA-N	421.537	3.921	30	50	HHEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccn1	20228464	RIEDVOSFRIBDMY-HXUWFJFHSA-N	411.477	3.531	30	50	HHEA	
COc1cccc(-n2cc(CNC(=O)CC3=C(c4ccccc4)CCC3=O)cn2)c1	670456172	DTYGOLBHFYIJAX-UHFFFAOYSA-N	401.466	3.704	30	50	HHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1	9360443	UUMFVQGZXKWPMQ-LJQANCHMSA-N	414.527	3.675	30	50	HHEA	
C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](NCc1nc(-c3ccccc3)cs1)C2	14751038	USSFPEFTWVBLKJ-KRWDZBQOSA-N	421.570	3.542	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1C	19928624	NWNCZQRAYCNSSL-NRFANRHFSA-N	408.498	3.534	30	50	HHEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc([N+](=O)[O-])c2)c1	17092983	SKEOOAINIBETOE-KSSFIOAISA-N	422.437	3.616	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1	100492859	LQQKUWFGOZVZRK-NRFANRHFSA-N	412.530	3.546	30	50	HHEA	
O=c1c(Cl)c(N/N=C/c2cnc(-c3ccncc3)s2)cnn1-c1ccccc1	1875264725	XPSUPERXPVJWEV-FOKLQQMPSA-N	408.874	3.850	30	50	HHEA	
COc1ccc(N[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)cc1OC	12449490	YOEKEMQHKDWLPS-GOSISDBHSA-N	414.571	3.964	30	50	HHEA	
N#CC1(C(=O)N2CC[C@](c3nc(-c4cccc(F)c4)no3)(C(F)(F)F)C2)CCC1	952892943	KGLZERCEUKMHDY-SFHVURJKSA-N	408.355	3.602	30	50	HHEA	
C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OC	6007686	MCQODTNUMRSADS-ATVHPVEESA-N	412.898	3.965	30	50	HHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccn1	19770387	HRJLSSUOFSXQSB-FQEVSTJZSA-N	400.544	3.982	30	50	HHEA	
Cn1ccnc1[C@@H](OC(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	169974930	WHYZYTVZVGORGD-KRWDZBQOSA-N	414.311	3.760	30	50	HHEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	252428413	CTGCQGJXOKAURK-ROKPVGKWSA-N	417.421	3.550	30	50	HHEA	
C/C(=C\C(=O)N1C[C@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12)c1ccccc1OC(F)F	254616221	IHMDHLNDNUOASR-OUSRGKNMSA-N	423.419	3.563	30	50	HHEA	
N/C(=N\OC(=O)COc1ccc(Br)cc1Cl)c1ccc(Cl)cc1	6975023	SFNWEYHPADZXKV-UHFFFAOYSA-N	418.074	3.998	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	9088139	NXDJIBMSTDYRBG-IBGZPJMESA-N	401.378	3.773	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccn1	19770351	GKQUJKLEIAAPMA-MHECFPHRSA-N	418.493	3.633	30	50	HHEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccncc2)C2=C(CCCC2=O)N1	19774530	PFUPXITXGPXMHX-QFIPXVFZSA-N	404.466	3.672	30	50	HHEA	
CN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F	95682055	BCQYNSPESDDJBZ-UHFFFAOYSA-N	423.100	3.637	30	50	HHEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2cscn2)C1	328605671	OQNWMMSMLNGFDO-OAHLLOKOSA-N	409.515	3.673	30	50	HHEA	
CCn1ncc(Cl)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2	2776360	YMQKBIQPDRVDIM-SECBINFHSA-N	407.952	3.741	30	50	HHEA	
N#Cc1ccccc1COc1ccc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1	239174197	PMMUZWPMXGIBDA-RXOWOHSCSA-N	423.472	3.524	30	50	HHEA	
CCn1nc(CC(C)C)cc1C(=O)N1CCC[C@@H](COc2ccc(C#N)cc2OC)C1	1857716117	XHLCMHHRETZUNE-LJQANCHMSA-N	424.545	3.913	30	50	HHEA	
COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)c(OC)c1	12702360	JSPRIJVFKXQTMJ-NRFANRHFSA-N	407.510	3.533	30	50	HHEA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	3097440	TXEMFCVFFIBQEL-HZHRSRAPSA-N	408.479	3.835	30	50	HHEA	
COc1ccc(Br)cc1/C=N\N1CCN(Cc2ccc(C)cc2)CC1	19773315	RKZJFUXKNHEQMN-HMAPJEAMSA-N	402.336	3.918	30	50	HHEA	
N#Cc1ccc(N2CCC[C@H](NS(=O)(=O)C3=Cc4ccccc4CC3)C2)c(F)c1	170623508	CYYWHCMXAKCRES-IBGZPJMESA-N	411.502	3.573	30	50	HHEA	
O/C(=N/C[C@H](O)Cc1ccccc1)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1	328603735	HABOZECQENOUJV-XPWALMASSA-N	405.498	3.569	30	50	HHEA	
C#CCCC1(CCNC(=O)C2CCN(C(=O)OCc3ccc(Cl)cc3)CC2)N=N1	2325893677	RCFZJYWITSZVEF-UHFFFAOYSA-N	416.909	3.770	30	50	HHEA	
C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC(F)CC3)nc2c1=O	72474171	PRDOYHWMUVBSGN-UHFFFAOYSA-N	414.868	3.577	30	50	HHEA	
C[C@H](c1nc2ccccc2[nH]1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N	218523595	POIUUUOYVZOBNJ-CYBMUJFWSA-N	401.495	3.960	30	50	HHEA	
N#Cc1ccc(Cn2cnc3c(Br)cc(Br)cc3c2=O)cc1	632551	SGNXEYTYSFTAOH-UHFFFAOYSA-N	419.076	3.841	30	50	HHEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)c([N+](=O)[O-])c1	105207572	XRDRXBAZMHINHE-BCFJRVGISA-N	417.421	3.694	30	50	HHEA	
COc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1OC	12417610	SMSXCNSRDBBQBP-ABKXIKBNSA-N	408.380	3.582	30	50	HHEA	
Cc1c(C#N)c(NC(=O)CN[C@]23CCCC[C@@H]2OCC3)n(-c2ccc(F)cc2)c1C	2325879666	CPHFIOYDEUBABC-REWPJTCUSA-N	410.493	3.735	30	50	HHEA	
CC(=O)N[C@]1(C(F)(F)F)C(=O)N(c2ccc(F)cc2)C(C)=C1C(=O)c1ccccc1	2871147	PBOGFJFMUCOASI-FQEVSTJZSA-N	420.362	3.766	30	50	HHEA	
CC1=NN(C(=O)c2ccc(N/C(C)=C/C(=O)C(F)(F)F)cc2)[C@](O)(C(F)(F)F)C1	8989873	FFESBHRKLUCJIK-LOWQCSRCSA-N	423.313	3.606	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2F)cc1	17159544	QQPMKLNAFKRXNU-OXJNMPFZSA-N	411.429	3.592	30	50	HHEA	
COc1ccc(Cl)cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)o1	245226586	FCKNAXNOFQGRPP-XOAYGFEOSA-N	422.868	3.996	30	50	HHEA	
CCCC(=O)C1=C(Nc2ccc(OC)cc2OC)CC(C)(C)[C@@H](C(=O)OC)C1=O	805853	IGZWWFHRBRLZIM-LJQANCHMSA-N	403.475	3.527	30	50	HHEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C[C@@H](C)[C@]4(O)C(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1	257359403	ZZEABJWXAVDRKW-NOBMAXKXSA-N	404.547	3.658	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1)c1ccc(Cl)cc1	4312557	QDMQTSOGWUYXCQ-IBGZPJMESA-N	405.841	3.909	30	50	HHEA	
N#Cc1cccnc1NCc1cccc(C(=O)N[C@H]2c3ccccc3CC[C@@H]2CO)c1	170611724	VWFWXZRKTPIDAS-FYYLOGMGSA-N	412.493	3.591	30	50	HHEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C[C@@H](C)[C@]4(O)C(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1	257359402	ZZEABJWXAVDRKW-GJNZSTHFSA-N	404.547	3.658	30	50	HHEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nn32)c(OC)c1	4716073	CBFWWQCWCPJSDF-KRWDZBQOSA-N	400.504	3.675	30	50	HHEA	
N#Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4F)N(c4ccccc4)O[C@H]3C2=O)cc1	136633035	YJUDYOPKUHFMAL-BHDDXSALSA-N	413.408	3.748	30	50	HHEA	
C#Cc1cncc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)c1	253425816	DUJJUTLNLWAADX-UHFFFAOYSA-N	401.809	3.769	30	50	HHEA	
COc1ccc([C@@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1OC	253471033	KOXABGYGDJAISI-RBUKOAKNSA-N	423.259	3.806	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)cc(C)c2C)N=N1	1875382035	OFEAEQOSRTUCPM-UHFFFAOYSA-N	404.536	3.628	30	50	HHEA	
N#Cc1ccccc1Sc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(N)=O	1058513	MNBZXUFUKSFRIQ-IBGZPJMESA-N	401.491	3.536	30	50	HHEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1	1180170	UASKGFKQDIRLFQ-NRFANRHFSA-N	418.453	3.905	30	50	HHEA	
C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@@H](C)C3)nc2c1=O	72473535	HQQKXWPPQBKLQZ-OAHLLOKOSA-N	410.905	3.875	30	50	HHEA	
COc1cccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC	1429626	HZIUUBCXQAFSCC-MJGOQNOKSA-N	420.509	3.897	30	50	HHEA	
O=C(O)COc1ccc(Br)cc1/C=N/Nc1cccc2cccnc12	5008844	BSYBZDOJJOFUQO-UFFVCSGVSA-N	400.232	3.907	30	50	HHEA	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC#C)C2=O)cc1OCC	13880799	NHIWFDGIKKZBFF-MHWRWJLKSA-N	420.284	3.529	30	50	HHEA	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC	2961648	JWTYGDGNVZMOOL-CPNJWEJPSA-N	420.465	3.933	30	50	HHEA	
C=C(C)CN(CC)c1ncnc2sc(C(=O)NCC(C)(C)CN(C)C)c(C)c12	14985859	KBZMSTVUMZHDMY-UHFFFAOYSA-N	403.596	3.720	30	50	HHEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1	19112281	PMYZCRNWPRKOLS-ROMRWMGNSA-N	410.514	3.509	30	50	HHEA	
CCNc1ncc(-c2cc(C(=O)N3CCC[C@@H](C#N)C3)c3cc(F)ccc3n2)cn1	63885232	JIEXUWGYSOUQRB-AWEZNQCLSA-N	404.449	3.638	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	5408798	JJRZFCVUYUPTLW-NRFANRHFSA-N	417.465	3.560	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1	19885697	IFBLBWLNTGKLMB-NRFANRHFSA-N	408.498	3.534	30	50	HHEA	
CCOc1cccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1	4170827	ROHHVYAUVWCJSQ-PGRDOPGGSA-N	411.498	3.775	30	50	HHEA	
CC(C)(C)N/N=C(/Cc1occc(=O)c1O)C(=O)Nc1ccc(Cl)c(Cl)c1	5496235	IPOQVQQPYRFZTM-XKZIYDEJSA-N	412.273	3.578	30	50	HHEA	
C=CCn1c(=O)c(CNC[C@@H]2COc3ccccc3O2)cc2cc3c(cc21)CCC3	299774351	CFYWUOVTSUGLCC-OAQYLSRUSA-N	402.494	3.606	30	50	HHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1	8738331	GHFBWVJCQOLKSW-FQEVSTJZSA-N	404.422	3.852	30	50	HHEA	
C=C(Cl)CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(OC)cc1	12245064	PWXPOQQOMBQIAF-UHFFFAOYSA-N	404.879	3.644	30	50	HHEA	
Cc1ccc(S(=O)(=O)NN=C2C[C@H]3C[C@H](O[C@H]4CCCCO4)[C@H]2CC3(C)C)cc1	257358815	WPVMQDGRXBVRGJ-GIUOSPMZSA-N	420.575	3.997	30	50	HHEA	
Cc1nn(CCCC(=O)Nc2ccc(CC#N)cc2)c(C)c1I	12372184	GUMLSKFXPZIDGP-UHFFFAOYSA-N	422.270	3.590	30	50	HHEA	
O=C(C[C@@H]1S/C(=N\N=C\c2ccccc2)NC1=O)Nc1ccc(Cl)c(Cl)c1	15767875	AAZSBDGQQIIOQQ-LKKXKRCMSA-N	421.309	3.944	30	50	HHEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)cc1	4986735	LOZVIRKBVFJOFX-CRAIPNDOSA-N	407.466	3.717	30	50	HHEA	
CCOc1ccc([C@@H]2O[C@@]34CCCC[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc1OC	239358433	NGZPDEDGPCUSTO-YHDSQAASSA-N	406.442	3.603	30	50	HHEA	
C=CCn1cc(CNC[C@H]2C[C@@](C)(CO)N(CC)[C@H]2c2ccc(Cl)cc2)c(C)n1	20866423	KNSAWVUPPYMXSV-OIBXWCBGSA-N	416.997	3.955	30	50	HHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1	33655177	AVIXOVHIYMFHQP-FIXGWNCBSA-N	417.527	3.703	30	50	HHEA	
Cc1nnc(/N=C(\O)CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)s1	22752672	LXXCFSFFRONUBF-UHFFFAOYSA-N	400.335	3.559	30	50	HHEA	
Cc1cccc(OCCc2nnc(NC(=O)c3ccc(C#CC(C)(C)O)cc3)s2)c1	63872214	DBTATKHWBQEGDR-UHFFFAOYSA-N	421.522	3.843	30	50	HHEA	
O=C(NC[C@H]1Cc2ccccc2CN1C(=O)C#CC1CC1)c1cccc2ccccc12	1776003212	FOLAYABYAUQGSY-HSZRJFAPSA-N	408.501	3.937	30	50	HHEA	
CC#CC(=O)NCc1nc(-c2ccc(NC(=O)c3ccc(COC)s3)cc2)oc1C	14888475	ZZJSIWQHESUOTA-UHFFFAOYSA-N	423.494	3.750	30	50	HHEA	
C=CCC(=O)N1CCC([C@@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1	14986236	WLMOCDYWXZBRKI-HSZRJFAPSA-N	412.553	3.725	30	50	HHEA	
Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CNc3ccc(Cl)cc3)c2c1C#N	4384552	QXKCBGFBIXVXGV-QGZVFWFLSA-N	406.873	3.561	30	50	HHEA	
CC1(C)Cc2c(C#N)c(SCCc3ccccc3)nc(N3CCOCC3)c2CO1	19946897	CITLGGQQUFMBKB-UHFFFAOYSA-N	409.555	3.976	30	50	HHEA	in-vitro
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20057842	UZBPXNDYURPRNL-NRFANRHFSA-N	408.498	3.534	30	50	HHEA	
Cn1c(CCCCCCC(=O)NO)nc2cc(N(CCCl)CCCl)ccc21	68244536	GISXTRIGVCKQBX-UHFFFAOYSA-N	415.365	3.856	30	50	HHEA	in-vitro
C=C(C)CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@]3(O)[C@H]1C5	141704707	ZFMVWAWSKLAVOE-ZFILCQGISA-N	414.505	3.739	30	50	HHEA	in-vitro
C=C1C[C@H]1c1nc(-c2ccc(I)cc2)nn1C[C@H]1CCCO1	1875348804	CXAJLACFXQPJSL-HUUCEWRRSA-N	407.255	3.772	30	50	HHEA	
CC(C)c1ccc(S(=O)(=O)Nc2nn(-c3ccc(C#N)cc3F)cc2C#N)cc1	225693924	IHDXFCFCSLQCRP-UHFFFAOYSA-N	409.446	3.679	30	50	HHEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257355561	BGVRILOUXVWXFN-KYBVSFTMSA-N	416.558	3.874	30	50	HHEA	
C=CCN1C(=O)[C@@](O)([C@@H]2CCc3ccccc3C2=O)c2cc(Br)ccc21	1066381	XVCHEWVBNQZVMA-IIBYNOLFSA-N	412.283	3.615	30	50	HHEA	
CCOc1cccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1	4170828	ROHHVYAUVWCJSQ-GCJKJVERSA-N	411.498	3.775	30	50	HHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1	20029191	XQLVGYLORYBOTQ-OAQYLSRUSA-N	408.498	3.615	30	50	HHEA	
CCOc1ccc(C(=O)O/N=C(\N)c2cccc(Br)c2)cc1OCC	4821345	WVWROAWJPVWYFE-UHFFFAOYSA-N	407.264	3.724	30	50	HHEA	
COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1	4915243	FMTYPUJNVVCXDJ-WMZOPIPTSA-N	407.466	3.717	30	50	HHEA	
COc1cc(OC)c(OC)cc1/C=N/n1c(-c2ccc(N(C)C)cc2)n[nH]c1=S	5810141	ILCSTIJABPRCFV-CIAFOILYSA-N	413.503	3.582	30	50	HHEA	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCc1ccc([N+](=O)[O-])cc1	16448565	SWDQDFOHUYJBMQ-UHFFFAOYSA-N	423.498	3.903	30	50	HHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1	17250625	UUMFVQGZXKWPMQ-IBGZPJMESA-N	414.527	3.675	30	50	HHEA	
O=C(CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O)c1ccccc1	19900800	NXGMFIRHQMZBHJ-UHFFFAOYSA-N	419.458	3.683	30	50	HHEA	aggregator
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccn1	20228462	RIEDVOSFRIBDMY-FQEVSTJZSA-N	411.477	3.531	30	50	HHEA	
COc1cc(/C=N/n2cnnc2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	1061635	JCQZHRUQSLGMQJ-LIMNOBDPSA-N	407.308	3.888	30	50	HHEA	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)ccc1O	8744096	AQMOEBANJSZVKB-IBGZPJMESA-N	422.462	3.636	30	50	HHEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	5595690	VSABBQOKGMBAPR-AZUAARDMSA-N	411.429	3.592	30	50	HHEA	
Fc1ccc(Br)cc1/C=N/n1c(S)nnc1COc1ccccc1	6061718	UHYZWTVVDKDOBH-DJKKODMXSA-N	407.268	3.930	30	50	HHEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	17092973	UWCXIADOTLPVGD-WBVHZDCISA-N	422.437	3.616	30	50	HHEA	
CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)cc2)cc1	3410513	HJQVRVDYMSAUGU-UHFFFAOYSA-N	418.453	3.901	30	50	HHEA	
Cc1ccccc1N1C(=O)C[C@@H](SC(=N)N/N=C/c2ccc(Cl)cc2)C1=O	13303557	INBQTTGXTNTEKQ-CNPYVQQSSA-N	400.891	3.572	30	50	HHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1	19761812	JQVMNUCDGRLAOS-IBGZPJMESA-N	416.499	3.859	30	50	HHEA	
COc1cc(OC)c(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)c(OC)c1	1305500	RGMKQINBCULEPZ-KEBDBYFISA-N	404.879	3.795	30	50	HHEA	
CCOc1cccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	4170853	YBRCUVSYIJHVMA-OAQYLSRUSA-N	413.514	3.879	30	50	HHEA	
COc1ccc(C=NNc2ccccc2C(=O)O)cc1Cn1nnc2ccccc21	252679510	NMDGOHQJDPSSEX-UHFFFAOYSA-N	401.426	3.632	30	50	HHEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C	257359198	YYTXZDGNEUXQKG-BNEUJMONSA-N	410.576	3.758	30	50	HHEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2cccc3c2CCC3=O)C1	1857722020	CETGXBQLYLVWKJ-KRWDZBQOSA-N	404.466	3.627	30	50	HHEA	
CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccnc2)s1	799380	SNKBNWAFCFZOJZ-INIZCTEOSA-N	424.457	3.979	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1	4916229	FJNXYAOKDQVHDD-BEFAXECRSA-N	407.466	3.717	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccsc2C(=O)OC)nnc1-c1cccs1	12417711	JWSZPOBZGZHNNB-UHFFFAOYSA-N	420.541	3.772	30	50	HHEA	
C=C(C)CN(CC)C(=O)c1sc2ncnc(NCCN3CCCCC3)c2c1C	14992187	PXABPDFLCIFNGO-UHFFFAOYSA-N	401.580	3.936	30	50	HHEA	
COC(=O)Cc1ccccc1C/N=C(/O)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O	328591449	ACXPBFHYSFYYOG-SFHVURJKSA-N	400.862	3.565	30	50	HHEA	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1	713252	YTOVRPZGVFMEEC-UHFFFAOYSA-N	418.474	3.869	30	50	HHEA	
C=CCC(O)(CC=C)CNC(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1	12703178	HYAHIFXCOGXYII-UHFFFAOYSA-N	423.435	3.611	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCc1ccccc1F)C2	14743272	BZCWEQNHKLKBDV-HXUWFJFHSA-N	424.564	3.914	30	50	HHEA	
N#Cc1ccccc1COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1	239174195	PMMUZWPMXGIBDA-FOZARLDVSA-N	423.472	3.524	30	50	HHEA	
COc1cccc(N2CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)CC2(C)C)c1	952991528	UDBSJJISHQCXDV-UHFFFAOYSA-N	406.526	3.559	30	50	HHEA	
COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O	626593	XPGFHNDBGHFQQE-SFHVURJKSA-N	405.878	3.974	30	50	HHEA	biogenic,in-vitro
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1-c1ccccc1O	2890020	BWBFCURNFBSPBK-UHFFFAOYSA-N	416.890	3.927	30	50	HHEA	
C=CCN1C(=O)/C(=C2/C(=O)N(CCC)c3ccc(Br)cc32)SC1=S	16730138	ZCNKERIXCHUHKI-YPKPFQOOSA-N	423.357	3.963	30	50	HHEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c1	798061	DUYKIVKLZFIBKC-HXUWFJFHSA-N	405.454	3.762	30	50	HHEA	
CN(C)c1ccc(/C=N/n2c(S)nnc2-c2ccc(Br)cc2)cc1	2379996	PUXLQEOXADFNPL-YBFXNURJSA-N	402.321	3.945	30	50	HHEA	
COc1cccc(C(=O)[C@@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)cc3)C2)c1	11774023	WENGPTDSZYIVHT-OAQYLSRUSA-N	405.494	3.553	30	50	HHEA	
O=S(=O)(NC1CC1)c1ccc(N/N=C/c2ccccc2OCc2cccnc2)cc1	1875252831	QMAJDLXLURJCGE-BUVRLJJBSA-N	422.510	3.547	30	50	HHEA	
C#CCN(C(=O)c1nc2c(Br)cccn2n1)[C@H]1CCCc2ccccc21	2325839999	LIQPPZJAGYFVIV-KRWDZBQOSA-N	409.287	3.645	30	50	HHEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3ccc(N4CCCC4)cc3)CC2)C1=O	11787415	KXUYFASAJOFHET-VWLOTQADSA-N	424.589	3.776	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c(C)c1	914497	KRWJFYUXJRZRPA-OAQYLSRUSA-N	415.449	3.572	30	50	HHEA	
O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	2840571	VDJWINPMHQSUKW-UHFFFAOYSA-N	406.630	3.563	30	50	HHEA	
Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]2ON1c1ccccc1	226918584	JIYBIUMRFZYGLJ-DNVJHFABSA-N	409.445	3.918	30	50	HHEA	
C=CCNC(=O)CSc1nc(C(F)(F)F)cc(-c2cn(CC)nc2C)c1C#N	2730621	BTWMAGRSXYPSPA-UHFFFAOYSA-N	409.437	3.558	30	50	HHEA	
O=C(Cc1ccccc1)ON[C@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	3137405	LOMVCHRGDAGUHN-OAHLLOKOSA-N	419.648	3.960	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	19771570	LAFHBRMEQCPNBT-FQEVSTJZSA-N	423.469	3.515	30	50	HHEA	
Fc1ccccc1CN1CCC[C@@H](NCc2ccc(C#Cc3cncnc3)cc2)C1	19835537	DRNSGMVLVCFELV-XMMPIXPASA-N	400.501	3.770	30	50	HHEA	
Cc1c([C@H](C)NC(=O)N2CC(Oc3ccc(C#N)cc3)C2)cnn1-c1ccc(F)cc1	461987907	XIEPTVKBYCIEGX-HNNXBMFYSA-N	419.460	3.725	30	50	HHEA	
COc1cc(/C=N/n2cnnc2)cc(Br)c1OCc1ccccc1F	1185481	ALUUHCBXFGHNKJ-GZIVZEMBSA-N	405.227	3.650	30	50	HHEA	
C=C(C)CC[C@@H](C)N1CCC(Oc2cc(OC)ccc2C(=O)NCCOC)CC1	12576872	XDJBBGSJSRFRIR-GOSISDBHSA-N	404.551	3.659	30	50	HHEA	
COc1cc(C=NN2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC	19771344	BMRQWPOSVXJERL-UHFFFAOYSA-N	403.910	3.518	30	50	HHEA	
Cc1ccc(C(=O)Nc2cccc(CNS(=O)(=O)c3cccc(C)c3C#N)c2)cc1	443015983	HSWNLJXUTWNWIC-UHFFFAOYSA-N	419.506	3.906	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1	6786322	BHEJTSXBWBZHFI-SFHVURJKSA-N	401.846	3.573	30	50	HHEA	
N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	226921582	ZFOQTPPUNPWYRD-YTFSRNRJSA-N	409.445	3.605	30	50	HHEA	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccccc3)NC2=O)cc1Cl	14134971	KVLPDDJKJJVZEM-XYHOIZSOSA-N	400.891	3.599	30	50	HHEA	
Cc1cc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)no1	97957477	RZQPRKAWBODTON-LURJTMIESA-N	410.139	3.957	30	50	HHEA	
Cn1c(=O)oc2cc(N=C(O)c3c(O)cnc4c(Br)cccc34)ccc21	328593892	XAEGFSDBCVIVRB-UHFFFAOYSA-N	414.215	3.784	30	50	HHEA	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	257357383	NTEWNLYJODFHQS-YASWSGBMSA-N	402.531	3.628	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2c2ccccn2)N=N1	2325894786	PTHWLNWLLBJCTN-GOSISDBHSA-N	411.506	3.558	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccs1	13081029	MQVYLBMCUWXOEE-DJJJIMSYSA-N	413.495	3.686	30	50	HHEA	
C=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1csc2c1CCCC2	17082460	MMCTVNRBXSCTSN-UHFFFAOYSA-N	402.505	3.926	30	50	HHEA	
Cc1ccc(-c2noc(CC/C(O)=N/CC/N=C(/O)c3ccccc3N)n2)cc1F	328594536	RPZWHEILOATUQY-UHFFFAOYSA-N	411.437	3.660	30	50	HHEA	
COc1ccccc1N=C(O)CN1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1	328603296	FKVYPHUXPSXJKI-UZUQRXQVSA-N	419.485	3.782	30	50	HHEA	
COc1cccc(C2=C(C(C)=O)Sc3nnc(C4CCCCC4)n3N2C(C)=O)c1	8601832	OTYMZPNOICEQHD-UHFFFAOYSA-N	412.515	3.882	30	50	HHEA	
COc1cc(/C=C2\N=C(SC)SC2=O)cc(Br)c1OC(C)=O	1171692	PQIXJFKQVPXXIJ-YHYXMXQVSA-N	402.291	3.716	30	50	HHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1	8739646	PQXNPZRAQXQVDY-HXUWFJFHSA-N	421.453	3.543	30	50	HHEA	
O=C(C[C@@H]1S/C(=N\N=C\C=C\c2ccccc2)N=C1O)Nc1ccc(C(=O)O)cc1	2955581	NYTZJPXHGVYRJH-LSQMCENDSA-N	422.466	3.841	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1C	19928621	NWNCZQRAYCNSSL-OAQYLSRUSA-N	408.498	3.534	30	50	HHEA	
CCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2	43130477	JMNXWOFCUJJYEO-HYBUGGRVSA-N	418.578	3.822	30	50	HHEA	
CC1(C)OB(c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2F)OC1(C)C	208745583	FTVCJSCKBANBQE-UHFFFAOYSA-N	410.176	3.791	30	50	HHEA	
COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN([C@@H](C)c2ncc(C(C)(C)C)o2)C1	328606329	RCEOHFVNYBROLU-LSDHHAIUSA-N	403.527	3.587	30	50	HHEA	
CC1(C)C[C@]1(C#N)NC(=O)c1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1	484916160	ZIKPOSHYDLWSGS-OAHLLOKOSA-N	410.314	3.991	30	50	HHEA	
O=C1/C(=N\Nc2nnc3c(n2)[nH]c2ccccc23)c2ccccc2N1Cc1ccccc1	15776849	ODTBWFUPHQEZJQ-HFTWOUSFSA-N	419.448	3.869	30	50	HHEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1	18153368	YMUJDIUDOXNYRO-QFIPXVFZSA-N	417.465	3.725	30	50	HHEA	
CC(C)(C)OC(=O)N1Cc2cc(Br)cc(B3OC(C)(C)C(C)(C)O3)c2C1	1772572629	CKNHZXDSFISWKL-UHFFFAOYSA-N	424.144	3.999	30	50	HHEA	
CCc1ccc2[nH]c3nc(N/N=C/c4cc(OC)c(OC)cc4OC)nnc3c2c1	5030270	GHDOOEOXCSKDRU-SSDVNMTOSA-N	406.446	3.540	30	50	HHEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(Cc2nnc(CC)o2)C1	328605944	PVRDJYOLLKBATF-INIZCTEOSA-N	408.506	3.522	30	50	HHEA	
COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/C[C@H](O)c1ccccc1	328607958	XTHCYNLAUXVSHB-XJABCFGWSA-N	407.470	3.649	30	50	HHEA	
COc1cc(/C=N/Nc2ccc3nnc(-c4c(F)cccc4Cl)n3n2)ccc1O	4690029	KNRLQONKACUVGE-LSHDLFTRSA-N	412.812	3.744	30	50	HHEA	
C#CCN(C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C1CCCCC1	12464545	DQQRWOXQWWARQO-UHFFFAOYSA-N	408.542	3.875	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1	19315010	OVUKHWPTWVSJPQ-KRWDZBQOSA-N	406.276	3.599	30	50	HHEA	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)O)CC(=O)N2Cc2cccs2)cc1	100297319	WRAVGBXHOCAZCI-MVZUJROASA-N	418.496	3.531	30	50	HHEA	
COc1cc(OC)c(OC)cc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1	244633468	GDONTTSFVNDBKX-UHFFFAOYSA-N	404.879	3.795	30	50	HHEA	
CC1(C)OB(c2ccc3[nH]c4ccc(B5OC(C)(C)C(C)(C)O5)cc4c3c2)OC1(C)C	584641116	RGMDTVRDTDVVMW-UHFFFAOYSA-N	419.139	3.920	30	50	HHEA	
COc1ccc(/C(N)=N/OC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)cc1OC	5065475	FJFWQYDQGYBHBK-AWEZNQCLSA-N	400.475	3.632	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)cc1OC	12385050	JWJXLFHPQPNNPD-JYYJXNPCSA-N	422.481	3.935	30	50	HHEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1	4365911	XLEZPLUNFXRKRM-HYARGMPZSA-N	414.870	3.872	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccsc1	4742235	IJXZRPGPNNLOHZ-JCGVRSQUSA-N	401.509	3.603	30	50	HHEA	
CSc1ccc(Cn2cnc3c(cnn3-c3ccc(C#N)cc3)c2=O)cc1Cl	2325821506	UOPNXYYQPMCXNB-UHFFFAOYSA-N	407.886	3.877	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1C	4765092	BDVMCORHCJYCBE-DCPHZVHLSA-N	411.498	3.560	30	50	HHEA	
Cc1c(/N=C/c2cccc(I)c2)c(=O)n(-c2ccccc2)n1C	100164289	AGSOXHDKTBNUCV-UDWIEESQSA-N	417.250	3.840	30	50	HHEA	
O/C(=N/C[C@@H](O)c1cccc(F)c1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1	328602696	CFURBPWOWNUJMS-IOMROCGXSA-N	413.424	3.918	30	50	HHEA	
O=C(Oc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1)c1ccc(Cl)cc1	2529734	LAZDTUCWOHVYGT-HYARGMPZSA-N	414.870	3.872	30	50	HHEA	
Cn1ncc(/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)c1C(=O)NCc1ccco1	2798403	LEEYPCJSZMJKHB-FSJBWODESA-N	418.409	3.652	30	50	HHEA	
CCN(CC)CCOC(=O)c1ccc(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1	4708103	KRTZIBQWTPQWOQ-UHFFFAOYSA-N	407.430	3.580	30	50	HHEA	
C=CCC1(CC=C)CCCN1Cc1cnc(S(=O)(=O)CCC)n1C[C@@H]1CCCO1	15070886	DFXSNBGKWPFIMF-FQEVSTJZSA-N	421.607	3.733	30	50	HHEA	
C=CCC1(CC=C)CCCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C	15076974	NHXUWBDYOKPOFV-QFIPXVFZSA-N	409.574	3.589	30	50	HHEA	
C=CCCOCCNC(=O)N1CC[C@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1	952893695	OAULTNPFKJFLAB-IBGZPJMESA-N	424.423	3.545	30	50	HHEA	
Cn1ccc(C(=O)Oc2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)n1	1430368	HEGRFGTYGNEFSG-UHFFFAOYSA-N	406.467	3.704	30	50	HHEA	
O=C1N/C(=N\N=C\c2cccc3ccccc23)S[C@@H]1Cc1ccccc1[N+](=O)[O-]	9356746	UWXMDPPQTRITEM-PPRFWAEMSA-N	404.451	3.912	30	50	HHEA	
Cc1ccc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	244574904	CTGCQGJXOKAURK-QLDKISDLSA-N	417.421	3.550	30	50	HHEA	aggregator
C=CCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1	2966583	WWLRKSIRHWVPHL-UHFFFAOYSA-N	406.507	3.998	30	50	HHEA	
O=C(C[C@H]1S/C(=N/N=C/c2cccc(C(F)(F)F)c2)NC1=O)Nc1ccccc1	16115138	DRYZNISWPWVPOK-QHBIDGPYSA-N	420.416	3.656	30	50	HHEA	
C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1ccc(N2CCCC2)c(C#N)c1	170601126	MULWUJBQEZUSTN-LPHOPBHVSA-N	412.534	3.534	30	50	HHEA	
C[C@@]1(C(O)=Nc2ccc(N3CCN=C(O)C3)nc2)CC(c2ccccc2Cl)=NO1	328590136	LZJJHPPLNYOTNR-FQEVSTJZSA-N	413.865	3.683	30	50	HHEA	
COc1ccc(/C=C/C(=O)OCC#CCOC(=O)/C=C/c2ccc(OC)cc2)cc1	3129942	GKTMTBBCMQTGJR-KAVGSWPWSA-N	406.434	3.520	30	50	HHEA	
N/C(=N\OC(=O)CCCOc1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1	4685172	FSAAYBQFWLBVBV-UHFFFAOYSA-N	412.229	3.924	30	50	HHEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)c1	13124818	AWFGJJDNTSNRDJ-NRFANRHFSA-N	416.481	3.564	30	50	HHEA	
O=C(C#Cc1ccccc1)N1CCC[C@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1	12315641	MBQICJRYKPXXGB-HXUWFJFHSA-N	420.940	3.778	30	50	HHEA	
CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N/OC(=O)c1ccccc1	15636565	PZVKUPMEZMEOLS-JCMHNJIXSA-N	400.456	3.781	30	50	HHEA	
N#Cc1ccc([C@@H]2C[C@@H]2C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)c2nc[nH]n2)cc1	1875264587	OWVLYPVUSMOJAN-BZSNNMDCSA-N	411.387	3.704	30	50	HHEA	
C=C(C)CC[C@@H](C)N1CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1	11844350	UHCUPEOBSABLPB-LJQANCHMSA-N	417.594	3.575	30	50	HHEA	
O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=O	16115170	SCHYXLPKUTWRJI-WOVPGWDMSA-N	412.254	3.650	30	50	HHEA	
C#CCN(C(=O)c1nc2c(Br)cccn2n1)[C@@H]1CCCc2ccccc21	2325840000	LIQPPZJAGYFVIV-QGZVFWFLSA-N	409.287	3.645	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1)c1ccc(Cl)cc1	5593666	XYRAZJLBAGEEJL-IBGZPJMESA-N	405.841	3.909	30	50	HHEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(c2ncccc2C#N)C1	328605404	NGBQBEXNURWRGK-SFHVURJKSA-N	400.486	3.847	30	50	HHEA	
COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@@H](C)c2ccc(C)c([N+](=O)[O-])c2)cn1	328606217	QTATYAKABLBNFJ-UCLAIMLFSA-N	402.451	3.541	30	50	HHEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)cc1OC	5129300	SWFZFCNBXPUFAL-HNNXBMFYSA-N	413.499	3.650	30	50	HHEA	
COc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1OC	12417613	SMSXCNSRDBBQBP-JDNHERCYSA-N	408.380	3.582	30	50	HHEA	
Cc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1C	150227016	UYDGWVZGMSSWAC-UHFFFAOYSA-N	405.433	3.571	30	50	HHEA	
Cc1cc(C)c(C)c(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)c1C	2881752	MFJHBKHYMLFHNA-UHFFFAOYSA-N	409.463	3.990	30	50	HHEA	
CN(C)c1ncccc1C/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1Cc1ccccc1	328607125	UPIMZMMVUFIKTH-FPOVZHCZSA-N	405.502	3.627	30	50	HHEA	
Cc1ccc([C@H](NC(=O)c2cccc(CC#N)c2)c2cccc(S(C)(=O)=O)c2)cc1	464363477	KKYACKXUGWJAEV-QHCPKHFHSA-N	418.518	3.984	30	50	HHEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]21C	2080877576	NMRMMCZURGCYED-ZPJIKZBDSA-N	403.519	3.727	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@@H](CC)c2ccccc2OCC(=O)N2CCCC2)N=N1	2325886071	JFLNWTBZOVUSQZ-IBGZPJMESA-N	410.518	3.611	30	50	HHEA	
C#CCN(Cc1cnc(S(=O)(=O)CC)n1CCc1ccccc1)C1CCCCC1	19953989	HPGUSWNFGYTZQI-UHFFFAOYSA-N	413.587	3.687	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1	20119881	CLIHBQOQPPOJSH-FQEVSTJZSA-N	414.452	3.885	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OC)c1	20135135	UUZARQFXWOUYMO-IBGZPJMESA-N	414.527	3.677	30	50	HHEA	
C=CCCS(=O)(=O)N(Cc1ccccn1)[C@H]1CCCN(C(=O)OC(C)(C)C)CC1	170611315	AKTZTLHYRMSSSB-IBGZPJMESA-N	423.579	3.579	30	50	HHEA	
O/C(=N/Cc1nccn1C(F)F)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1	328606084	QJHROETWUWOZKC-FUHWJXTLSA-N	401.417	3.757	30	50	HHEA	
O=C(C[C@@H]1S/C(=N\N=C\c2ccco2)NC1=O)Nc1ccc(Cl)c(Cl)c1	5102184	BYFFONXUNORYNC-UJHWAJGWSA-N	411.270	3.537	30	50	HHEA	
CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCO)CC1	20131812	KLMSEMDFWPLOIN-UHFFFAOYSA-N	405.546	3.515	30	50	HHEA	
Cc1c([C@H](C)NC(=O)c2ccc(C#CC(C)(C)O)cc2)cnn1-c1cccc(F)c1	12836734	IEFGEPYTMYAZEK-INIZCTEOSA-N	405.473	3.933	30	50	HHEA	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1	27532706	HLLSKQLZAZEYAX-FQEVSTJZSA-N	404.426	3.596	30	50	HHEA	
Cn1cc(C#N)cc1C(=O)N1C[C@H](c2ccc3c(c2)OCO3)O[C@H](c2ccccc2)C1	1857719318	JVVODJNIKJHNGJ-XZOQPEGZSA-N	415.449	3.580	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1	6785932	JWXNNXPMPNSMPL-GOSISDBHSA-N	401.846	3.660	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)s1	20561692	RPSITZNPYDKXTA-MAAWUACBSA-N	417.527	3.623	30	50	HHEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3Cc4ccccc4C3)nc2c1=O	72469206	LJRVMABGDYOBFP-UHFFFAOYSA-N	414.465	3.715	30	50	HHEA	
O=C1/C(=N\Nc2ccc(O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	100506210	IZOMUFOHTMFGDL-ATJXCDBQSA-N	401.382	3.519	30	50	HHEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC(C)=O)c(OC)c2)c1	5960216	GCNXEIJCEYXTCS-CIAFOILYSA-N	412.471	3.822	30	50	HHEA	
CC1=NN(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)[C@](O)(C(F)(F)F)C1	652909	GDQDXDDOYQFKQU-LJQANCHMSA-N	403.360	3.610	30	50	HHEA	
CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	1134237	HMLXYKLQWODAFA-FQEVSTJZSA-N	404.426	3.596	30	50	HHEA	
Cc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(C#CCCO)cc3)N3CCC[C@@]23C1=O	11711539	KWMKZXINEIEZQG-KLJDGLGGSA-N	414.549	3.667	30	50	HHEA	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cc(-c2ccccc2O)n[nH]1	55132053	SKPIDDPUDLIVDC-UHFFFAOYSA-N	401.426	3.661	30	50	HHEA	
COc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2)c(OC)c1OC	252429482	UFZAGZFJXFHTAW-UHFFFAOYSA-N	404.879	3.795	30	50	HHEA	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C(O)=NC1=S	1175429	DBNJQQROVDVYAX-LICLKQGHSA-N	410.455	3.655	30	50	HHEA	
C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1	12196193	CLZCSMITLPSWTC-VGOFRKELSA-N	418.965	3.700	30	50	HHEA	
CCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	100721017	VRKQGQNXZDZDPQ-UHFFFAOYSA-N	400.548	3.545	30	50	HHEA	
C[C@H](NC(=O)C1(C(=O)N[C@@H](C)c2ccc(C#N)cc2)CCC1)c1ccc(C#N)cc1	474081704	KRKXQIBDSRCXSJ-IRXDYDNUSA-N	400.482	3.655	30	50	HHEA	
Cn1ncc(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1C(=O)NCc1ccco1	2797899	SUWGWAPQXQUIIR-WSDLNYQXSA-N	419.397	3.862	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccccc1OC	4736523	FVVYBPISYWIPQB-UHFFFAOYSA-N	401.517	3.635	30	50	HHEA	
C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1)c1ccccc1	6682048	MMZDTUSIWQJACL-LTNVFZTJSA-N	411.443	3.776	30	50	HHEA	
C=CCn1c(Cc2csc(-c3ccc(F)cc3)n2)nnc1N(C)Cc1cnn(C)c1	252507783	WTWNUJITWKHUMS-UHFFFAOYSA-N	423.521	3.687	30	50	HHEA	
C[C@]1(C(O)=Nc2ccc(N3CCN=C(O)C3)nc2)CC(c2ccccc2Cl)=NO1	328590137	LZJJHPPLNYOTNR-HXUWFJFHSA-N	413.865	3.683	30	50	HHEA	
CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccnc2)s1	799381	SNKBNWAFCFZOJZ-MRXNPFEDSA-N	424.457	3.979	30	50	HHEA	
CS[C@@H]1[C@@H](O)C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12	6067543	NWLBSWATTSRBOV-DFSNYPBXSA-N	404.572	3.906	30	50	HHEA	
C=CCN1C(=O)[C@](O)(CC(=O)c2cccc(NC(=O)C(C)(C)C)c2)c2ccccc21	6686557	UWSRVHNKGRMKTG-DEOSSOPVSA-N	406.482	3.664	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1C	18193174	MEJWVVKXXVJXRZ-NRFANRHFSA-N	415.449	3.572	30	50	HHEA	
C#CCN(Cc1ccco1)C(=O)c1cc(Cl)ccc1OC1CCN(C(C)=O)CC1	76871604	IZBWHDCWSSSMGG-UHFFFAOYSA-N	414.889	3.598	30	50	HHEA	
CC(C)(C)OC(=O)N1CCC(Oc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1	196263760	FPMZJNWAOXERIF-UHFFFAOYSA-N	403.328	3.764	30	50	HHEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC	17092980	GUCVVXLQCXVZEN-WBVHZDCISA-N	422.437	3.616	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2/C=C/c2ccccc2)cc1	25968102	LCFSWKHCGFUUKG-FIIODCPWSA-N	405.450	3.779	30	50	HHEA	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3C)c2C)C(O)=NC1=S	1175340	KQQUDNWUFIXXCI-GZTJUZNOSA-N	424.482	3.964	30	50	HHEA	
Cc1c([C@@H](C)NC(=O)c2ccc(C#CC(C)(C)O)cc2)cnn1-c1cccc(F)c1	12836731	IEFGEPYTMYAZEK-MRXNPFEDSA-N	405.473	3.933	30	50	HHEA	
O=C(C[C@@H]1S/C(=N/N=C\C=C\c2ccccc2)NC1=O)Nc1ccc(Cl)cc1	38190547	YHABUFQCOSLQNU-QUCISOAVSA-N	412.902	3.955	30	50	HHEA	
Cc1ccc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	244574902	CTGCQGJXOKAURK-QIFXZVNDSA-N	417.421	3.550	30	50	HHEA	aggregator
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccco1	20293823	ADBIUYKQOWQIGA-YCRPNKLZSA-N	424.497	3.523	30	50	HHEA	
COc1cc(CN(CCc2ccccc2)C(=O)c2ccc(C#N)nc2)cc(OC)c1	1506410994	YTCVKUMGABMEJI-UHFFFAOYSA-N	401.466	3.856	30	50	HHEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2ccccc2O)C1	328603114	DVMRGNGAJOWEBU-QGZVFWFLSA-N	418.497	3.922	30	50	HHEA	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1O	2978801	BWDLYZYEMYDASH-XDHOZWIPSA-N	420.465	3.803	30	50	HHEA	
COc1ccc([N+](=O)[O-])cc1/N=C(\NS(=O)(=O)c1ccccc1)c1ccccc1	13545016	VYMDZBYNRDLEDJ-UHFFFAOYSA-N	411.439	3.660	30	50	HHEA	
C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](NCc1c(OC)ccc3ccccc13)C2	14745889	HEUFCNPZRHQEJO-GOSISDBHSA-N	418.541	3.580	30	50	HHEA	
CCn1nc(CC(C)C)cc1C(=O)N1CCC[C@H](COc2ccc(C#N)cc2OC)C1	1857716116	XHLCMHHRETZUNE-IBGZPJMESA-N	424.545	3.913	30	50	HHEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4c(c3)CNC4=O)n2)cc1OC	2325899057	LNGFADRJKNGMDE-INIZCTEOSA-N	419.462	3.561	30	50	HHEA	
CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)S2)cc1	1221195	HOHXSXNINKFBBK-FQIOEHTJSA-N	420.460	3.936	30	50	HHEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1	626071	CSIJOBHECKZUDJ-OAHLLOKOSA-N	420.303	3.940	30	50	HHEA	
O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccs1	2194964	LDPWBZHHZYNLBW-UHFFFAOYSA-N	401.425	3.659	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1C	4765111	BDVMCORHCJYCBE-HEFCMCLBSA-N	411.498	3.560	30	50	HHEA	
C=CCn1c(CN(C)Cc2ccc(NC(C)=O)cc2)nnc1SCC(=C)Cl	55325792	DLSDFBFFQBINRV-UHFFFAOYSA-N	405.955	3.899	30	50	HHEA	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](C)CN(C(=O)OC(C)(C)C)CC2(F)F)cc1	307448762	MSKHTHJLJMSQPV-UKRRQHHQSA-N	405.463	3.591	30	50	HHEA	
CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)c1cc(F)cc3cccnc13)CC2	328603784	HFGBIMATFPBAKO-CQSZACIVSA-N	409.465	3.851	30	50	HHEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC)c1	4914149	BTYUXGDRFAQNFD-KBXCAEBGSA-N	407.466	3.717	30	50	HHEA	
C/C(=N\Nc1ncc(Br)cn1)c1ccc(I)cc1	12343327	FXIKOLSHKFKHQB-CAOOACKPSA-N	417.048	3.680	30	50	HHEA	
N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccccc1	19337667	WRSAERQFZMYQDN-UHFFFAOYSA-N	400.463	3.910	30	50	HHEA	
C#CCCC1(CCC(=O)N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C[C@H]2C)N=N1	2325894720	KKGZHSSEZMZWIM-QGZVFWFLSA-N	402.539	3.980	30	50	HHEA	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(Cl)c3)S2)cc1OC	15659972	HDTARIFGHXVREB-LASGFXPTSA-N	403.891	3.521	30	50	HHEA	
C=CCn1cc(-c2c(-c3ccccc3)ncn2Cc2nc(CCOC)no2)c(C)n1	65451680	ZHHPVGMKIZHBSC-UHFFFAOYSA-N	404.474	3.528	30	50	HHEA	
Cc1ccc(N=C(O)CN2CCC[C@H](n3ncc(N(C)C(C)C)cc3=O)C2)c(C)c1	328602895	DBFLHUKKDYCTAZ-IBGZPJMESA-N	411.550	3.630	30	50	HHEA	
CN(c1ccccc1C(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1	1119915	MDRIWFBXUOCDLQ-UHFFFAOYSA-N	405.479	3.830	30	50	HHEA	
CCCCCCCCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	2317463	KBGQPNCCKTUHJD-UHFFFAOYSA-N	411.550	3.810	30	50	HHEA	
Cc1c(-c2cc(C(F)(F)F)nc(SCC(=O)NCC(C)C)c2C#N)cnn1C	6275653	UOFZAGHWAKWVGV-UHFFFAOYSA-N	411.453	3.545	30	50	HHEA	
C=CCNC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccccc1Br	16115088	HZYQUPBLCIMYCW-QGOAFFKASA-N	415.287	3.531	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1)c1ccc(Cl)cc1	96471182	TUKKSHVYUAHYOH-SFHVURJKSA-N	411.845	3.798	30	50	HHEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCn3ccc([N+](=O)[O-])n3)c2C#N)C1	2791540	KMCRQEKVXCECGV-LBPRGKRZSA-N	401.492	3.904	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccs1	17919500	MQVYLBMCUWXOEE-YJYMSZOUSA-N	413.495	3.686	30	50	HHEA	
COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/C[C@@H](O)c1ccccc1	328607957	XTHCYNLAUXVSHB-WEYGHZABSA-N	407.470	3.649	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc([N+](=O)[O-])cc1	1142995	DGJUOLDXUBXTLJ-UHFFFAOYSA-N	413.434	3.909	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Br)cc1	9275116	VYPMDAJDBMWRSE-INIZCTEOSA-N	420.259	3.657	30	50	HHEA	
C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1cc(COc2cccc3cnccc23)on1	12207476	CJNSFZSNAJTPCY-MRXNPFEDSA-N	407.470	3.803	30	50	HHEA	
N#Cc1ccc(-c2nnc(CN3CCC[C@H](c4ncc(C(F)(F)F)[nH]4)C3)o2)cc1	225536886	QSKWXWVONDTGKF-AWEZNQCLSA-N	402.380	3.730	30	50	HHEA	
C=CCN1C(=O)[C@@](O)(CC(=O)c2cccc(NC(=O)C(C)(C)C)c2)c2ccccc21	6686559	UWSRVHNKGRMKTG-XMMPIXPASA-N	406.482	3.664	30	50	HHEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccncc2)C2=C(CCCC2=O)N1	19774528	PFUPXITXGPXMHX-JOCHJYFZSA-N	404.466	3.672	30	50	HHEA	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3C[C@@H](O[C@@H]4CCCCO4)[C@H]2CC3(C)C)cc1	1501070000	WPVMQDGRXBVRGJ-QFYGYFCWSA-N	420.575	3.997	30	50	HHEA	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)c([N+](=O)[O-])c3)c2C)C(O)=NC1=S	2726855	HDXRNUWTWVOVGA-LICLKQGHSA-N	424.482	3.964	30	50	HHEA	
C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(CCc2ccc(OC)cc2)C1	12205096	DMYJBYHNAUCCQL-NRFANRHFSA-N	410.558	3.990	30	50	HHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccs1	229940177	AVIXOVHIYMFHQP-YCGMZMFZSA-N	417.527	3.703	30	50	HHEA	
CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccccc1C#N	2769652	ZAAMUXXNGDGDLD-SFHVURJKSA-N	415.478	3.690	30	50	HHEA	
CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2	5883982	WATIDLPBAMAGSL-MRXNPFEDSA-N	411.483	3.565	30	50	HHEA	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)C(C)C	6357687	CPAUPBHCRRHINU-FCQRQVBFSA-N	401.319	3.942	30	50	HHEA	
C=CCC(O)(CC=C)CNCc1cccc(OC[C@@H](O)CN(C)C2CCCCC2)c1	12430839	XIMQAVUPQGTNFF-QHCPKHFHSA-N	416.606	3.664	30	50	HHEA	
CC(=O)c1cccc(NC(=O)C[C@@H]2S/C(=N\N=C3CCCCCCC3)NC2=O)c1	15226069	KIVQZZUNMZHRQS-SFHVURJKSA-N	414.531	3.906	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1)c1ccccc1	85902144	OQIFHDIODJVFEC-FQEVSTJZSA-N	405.429	3.691	30	50	HHEA	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	19925529	YSEMOJSYBWGWJD-SFHVURJKSA-N	417.820	3.922	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(C)C)cc1	100492861	LQQKUWFGOZVZRK-OAQYLSRUSA-N	412.530	3.546	30	50	HHEA	
N#Cc1ccccc1CN1CCn2c(Cc3cccc(Br)c3)nnc2C1	225675164	BULIOXKTWAOMNW-UHFFFAOYSA-N	408.303	3.519	30	50	HHEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(O)c([N+](=O)[O-])c1)Nc1ccccc1-2	12343943	PQNBKZNBWRDGOQ-QGZVFWFLSA-N	409.427	3.934	30	50	HHEA	
C=CCn1c(SC[C@H]2CCNC(=O)CC2)nc2sc3c(c2c1=O)CCCC3	1458820225	RTYRLKOUQWXZIZ-CYBMUJFWSA-N	403.573	3.531	30	50	HHEA	
COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O	626591	XPGFHNDBGHFQQE-GOSISDBHSA-N	405.878	3.974	30	50	HHEA	biogenic,in-vitro
CCc1ccccc1/N=C1\S[C@H](CC(=O)NC)C(=O)N1Cc1ccc(C)c(F)c1	1875258198	OTQKYCGNAWVZQI-IPQBESIJSA-N	413.518	3.964	30	50	HHEA	
C[C@H](CNC(=O)N=c1ccn(-c2cccc(F)c2C#N)[nH]1)SCc1ccccc1	2325852748	RBWAAZZCUHBALR-OAHLLOKOSA-N	409.490	3.748	30	50	HHEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1	2501869	NCHLKERMDMBWOV-QGZVFWFLSA-N	423.450	3.787	30	50	HHEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3cc4ccccc4o3)CC2)C1=O	12200406	IYEYDWDCXKXVJP-HSZRJFAPSA-N	409.486	3.562	30	50	HHEA	
CCOc1ccc([C@H]2O[C@@]34CCCC[C@@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc1OC	169620664	NGZPDEDGPCUSTO-RPHTVSPISA-N	406.442	3.603	30	50	HHEA	
Cc1c(C#N)c(NC(=O)CN2CCc3sccc3[C@@H]2C)n(C[C@H]2CCCO2)c1C	229720381	BAACHMRUPFCKMX-DLBZAZTESA-N	412.559	3.775	30	50	HHEA	
COc1ccc(/C=N/Nc2nc3nonc3nc2Nc2cccc(C)c2)cc1OC	4421828	NIIBRRQDUNTNCJ-SRZZPIQSSA-N	405.418	3.528	30	50	HHEA	
C=CCn1c(=O)c(CNCc2cc(OC)c(OC)c(OC)c2)cc2cc(C)ccc21	299802991	ZRXQKERVWCWLRP-UHFFFAOYSA-N	408.498	3.812	30	50	HHEA	
COC(=O)CSCCC(O)=Nc1nc(-c2ccc(Br)cn2)cs1	328589937	UXVLAGYRQZDWDT-UHFFFAOYSA-N	416.322	3.852	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(F)(F)F)cc1	2755712	YUDUYEWSDBMQAQ-GOSISDBHSA-N	409.404	3.863	30	50	HHEA	
O=C1N/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1cccc2ccccc12	5518980	UBEJOKYDDFOGFX-MEGCXXLRSA-N	404.451	3.912	30	50	HHEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1Cl	2506470	QOWNLKIOTWZGRI-HYARGMPZSA-N	414.870	3.872	30	50	HHEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	245312587	WCQRXQAHHOUKPY-PIPDKCOZSA-N	411.801	3.649	30	50	HHEA	
Cc1c(C#N)c(NC(=O)CN[C@]23CCCC[C@H]2OCC3)n(-c2ccc(F)cc2)c1C	2325879665	CPHFIOYDEUBABC-OFNKIYASSA-N	410.493	3.735	30	50	HHEA	
C=CCOC(=O)c1sc(NC(=O)COc2ccc(Br)cc2)nc1C	2910459	MUWMIJWMESXQGF-UHFFFAOYSA-N	411.277	3.574	30	50	HHEA	
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c1	5465729	WBABWPJZPOFNOA-JOCHJYFZSA-N	419.481	3.705	30	50	HHEA	
C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1	12196201	CLZCSMITLPSWTC-HTAPYJJXSA-N	418.965	3.700	30	50	HHEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)N1CCOCC1	868684	YKMDAMBPINNZLP-UHFFFAOYSA-N	407.417	3.590	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9334267	UDWKVKCJCSUAGW-MRXNPFEDSA-N	422.422	3.538	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Br)c1	9339529	TUYZKAHKCXUXHE-OAHLLOKOSA-N	422.300	3.735	30	50	HHEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1	100558548	ZTDDRTJILKTRFB-DYESRHJHSA-N	411.498	3.718	30	50	HHEA	
COC(=O)Cc1ccccc1C(O)=Nc1nc(-c2ccc3c(c2)OCCO3)cs1	328589825	CSARPXKFZQMEQF-UHFFFAOYSA-N	410.451	3.933	30	50	HHEA	
COCCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1ccccc1	17992069	UENRRRQRFSOOAC-VLZBMTSBSA-N	411.527	3.910	30	50	HHEA	
Fc1ccccc1CN1CCC[C@H](NCc2ccc(C#Cc3cncnc3)cc2)C1	19835539	DRNSGMVLVCFELV-DEOSSOPVSA-N	400.501	3.770	30	50	HHEA	
C#CCCC1(CCC(=O)NC[C@H]2c3ccccc3C(=O)N2Cc2ccccc2)N=N1	2325886111	QXBXSLATBRJEED-NRFANRHFSA-N	400.482	3.856	30	50	HHEA	
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1OC	4987346	LEELOHNCMSMVFA-NVXWUHKLSA-N	407.466	3.717	30	50	HHEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)O)cc2)[C@@H]1c1ccc(Br)cc1	20130861	PZNNKVAGBPNSPZ-MRXNPFEDSA-N	416.227	3.636	30	50	HHEA	
CN(C)c1cc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3F)c2)ccn1	328602715	CKKKTNNTNLKPCA-LAUBAEHRSA-N	409.465	3.707	30	50	HHEA	
C=C(Cl)Cn1c(=O)c(CN[C@@H]2CCOC(C)(C)C2)cc2cc(OC)c(OC)cc21	12157053	LVOKTLUCSIMVNS-QGZVFWFLSA-N	420.937	3.818	30	50	HHEA	
O=C(O)[C@@](F)(N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F	100912124	NSGRAEPMDQXOGI-UWTATZPHSA-N	409.073	3.706	30	50	HHEA	
CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1	2890998	HZJDQLJHRLGQBQ-UHFFFAOYSA-N	414.868	3.662	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccs1	3618537	VCYHLBPHHGEQNC-UHFFFAOYSA-N	400.485	3.652	30	50	HHEA	
O=C(O)c1ccccc1/C=N/n1c(-c2ccccc2Br)n[nH]c1=S	6059537	PUSCXLNXFPPMBQ-GIJQJNRQSA-N	403.261	3.951	30	50	HHEA	
C=CCN1C(=O)/C(=C2/C(=O)N(CC=C)c3ccc(Br)cc32)SC1=S	12343761	BBWVOWSBBBROPC-YPKPFQOOSA-N	421.341	3.739	30	50	HHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1	20029438	BPWZHFAPXHXPFW-NRFANRHFSA-N	423.465	3.837	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCC(N(CC3CC3)C(=O)OC(C)(C)C)CC2)N=N1	2325894766	NUKUEWDJEMNBSW-UHFFFAOYSA-N	402.539	3.980	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(Br)o1	797775	YMLZMICHQYBXJJ-HNNXBMFYSA-N	400.228	3.784	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C)o2)cc1	5565098	BWXFMHYNIOPZMP-YLJYHZDGSA-N	411.454	3.744	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc2c(c1)OCO2	12385052	PTSGEBKUSHICCU-SIJSFFJVSA-N	406.438	3.646	30	50	HHEA	
N#Cc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1	169764806	SOMZQCOXPCPMGU-UHFFFAOYSA-N	405.889	3.954	30	50	HHEA	
CCOc1ccc([C@H]2O[C@@]34CCCC[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc1OC	239358432	NGZPDEDGPCUSTO-GKJHBJHPSA-N	406.442	3.603	30	50	HHEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1	252428516	JKQPECWDYAOZKA-PTKUBTBJSA-N	417.421	3.550	30	50	HHEA	
N#Cc1c[nH]c(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)c1	1857704108	DTCIDXOAJBKISU-NRFANRHFSA-N	406.530	3.598	30	50	HHEA	
C#CCCC1(CCC(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCC23CCC3)N=N1	2325894805	QIHPMLPEJXGVEP-KRWDZBQOSA-N	402.539	3.886	30	50	HHEA	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)c1ccco1	5102117	MFVDDNNUVFKGSZ-XHADFYDMSA-N	404.879	3.582	30	50	HHEA	
COC(=O)c1sc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)c(C#N)c1C	17082557	FCKIAKHFQVKOKB-UHFFFAOYSA-N	402.815	3.727	30	50	HHEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2cnc3c(c2)CCCC3)C1	1857736454	PRJOXPOZLREYKL-GOSISDBHSA-N	405.498	3.772	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cc1C	17057804	WAVDQVNUBQNHJC-OAQYLSRUSA-N	415.449	3.572	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2Cc2ccccc2)N=N1	2325894713	JWUKLZRBELFPDZ-UXHICEINSA-N	424.545	3.937	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@@]2(CNC(=O)OC(C)(C)C)CC3CCC2CC3)N=N1	2325895070	YBGDXHSSUURCPS-MYKUNDNFSA-N	402.539	3.932	30	50	HHEA	
C=C(C)[C@H]1Cc2c(cc(O)c3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1	14718684	STFNGWNFASVBRR-CQSZACIVSA-N	408.406	3.955	30	50	HHEA	biogenic
N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@@H]3O)c1	1775937571	MXUSGDMIHGLCNC-OAHLLOKOSA-N	419.327	3.711	30	50	HHEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1	1473632	LUHQPBXHUQDLRN-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
Cc1ccc(OCCOc2ccc(Br)cc2/C=N/n2cnnc2)cc1C	2960049	KTRVPVWWHBODEX-FOKLQQMPSA-N	415.291	3.997	30	50	HHEA	
C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O	6168411	OEEGPNSVXGLNLM-OJNRTJSBSA-N	414.556	3.601	30	50	HHEA	
CCCCc1ccc(S(=O)(=O)N/N=C\c2ccc(N(CC)CC)cc2O)cc1	17082729	VBHXXAAUONAYSL-JWGURIENSA-N	403.548	3.893	30	50	HHEA	
COc1ccc([C@@H]2C/C(=N/O)[C@@H](C)[C@H](c3ccc(OC)c(OC)c3)N2)cc1OC	101390067	AWCKUYBPQYAMFK-HGOGRPDFSA-N	400.475	3.963	30	50	HHEA	
COc1cc(/C=N/O)cc(I)c1OCc1ccc(F)cc1	16156456	IOUMJWXDPFRCPE-QGMBQPNBSA-N	401.175	3.826	30	50	HHEA	
CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@H]2c2ccnn2CC)s1	20607207	RBTRODDGWZBFRW-AWEZNQCLSA-N	422.436	3.833	30	50	HHEA	
C#CCCC1(CCNC(=O)c2cccn2C2CCN(C(=O)OC(C)(C)C)CC2)N=N1	2325893568	FQNFCUYJMBXGLQ-UHFFFAOYSA-N	413.522	3.756	30	50	HHEA	
COc1ccc(Br)cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(C)=O	1007428	LSIPROADVZJENO-GOSISDBHSA-N	417.328	3.977	30	50	HHEA	
COc1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)ccc1OC(C)=O	1246668	IUEBNERUTPMUKR-KEBDBYFISA-N	402.863	3.703	30	50	HHEA	
Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2OC(F)F)c(=O)n(-c2ccccc2)n1C	3203815	UJCLWAOGZDYZPQ-SSDVNMTOSA-N	402.357	3.745	30	50	HHEA	
COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O	13483005	UIRXGDDZXKKMKG-YHYXMXQVSA-N	404.172	3.534	30	50	HHEA	
CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C/CCCC(=O)O)C(F)(F)[C@@H]21	71746289	PVHIRYQSPDZLLG-HBXWYSCUSA-N	412.473	3.513	30	50	HHEA	in-vitro
COc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1Br	19879400	CHJVUQSZTPIBOH-HYARGMPZSA-N	402.336	3.918	30	50	HHEA	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3C[C@H](O[C@@H]4CCCCO4)[C@H]2CC3(C)C)cc1	1501069999	WPVMQDGRXBVRGJ-HMRGHFMESA-N	420.575	3.997	30	50	HHEA	
C=CCc1cc(CN(C)[C@@H]2C[C@@H]3CC(=O)N(C)C[C@@H]3C2)cc(OC)c1OC(C)C	1704339284	HPENJDMXUCHSEH-QHAWAJNXSA-N	400.563	3.900	30	50	HHEA	
COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)c1	4914161	NAFDNOADHKVFOY-BEFAXECRSA-N	407.466	3.717	30	50	HHEA	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccccc1Br	2502855	VQBVKMKQYPMLSJ-MRXNPFEDSA-N	421.316	3.829	30	50	HHEA	
CCOC(=O)c1ccc(C[C@H]2S/C(=N/N=C/c3ccc(Cl)cc3)NC2=O)cc1	4725656	HTCKTWVCTVGMKT-ORWNMUSCSA-N	415.902	3.681	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	17147173	BNIHDTPBNJWJGC-JOCHJYFZSA-N	422.525	3.922	30	50	HHEA	
CN(C)Cc1ccnc(N=C(O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)c1	328603913	HKLDGSFDQUSQKG-RXVVDRJESA-N	409.465	3.834	30	50	HHEA	
Cc1cc(C)nc(/N=C(/NS(=O)(=O)c2ccccc2)N2CCCc3ccccc32)n1	17196515	MTPFSPSXDVBWHF-UHFFFAOYSA-N	421.526	3.512	30	50	HHEA	
C=C[C@H]1O[C@@H](OC)[C@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1	43763468	WMLCBAPFLHXCFT-SSGKUCQKSA-N	400.471	3.732	30	50	HHEA	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(C)s2)c2cc(Br)ccc21	1079712	KAYXSDUAXZKGKY-SFHVURJKSA-N	406.301	3.812	30	50	HHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(F)cc2)cc1	6381515	XXVOOXVVCXBTCK-FQEVSTJZSA-N	411.429	3.615	30	50	HHEA	
C=CCn1c(CNC(=O)c2ccc(COC)o2)nnc1SCc1cccc(C)c1	15008705	OOGKZMDCVZNVLB-UHFFFAOYSA-N	412.515	3.734	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1	20135424	QWXBHSZIKLACCW-LJQANCHMSA-N	413.905	3.655	30	50	HHEA	
C=CCCC(=O)N(Cc1cc2cc3c(cc2nc1N(C)C)OCO3)C[C@H]1CCCO1	20323822	XDIWRBPAPQHYPJ-GOSISDBHSA-N	411.502	3.503	30	50	HHEA	
O=C(CSc1n[nH]c(NN=C2CCCC2)n1)Nc1ccccc1Br	20608309	PFNYGSZHPRFSEN-UHFFFAOYSA-N	409.313	3.640	30	50	HHEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1	5130660	YMUJDIUDOXNYRO-JOCHJYFZSA-N	417.465	3.725	30	50	HHEA	
C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)CC)C1=O	6168153	RYEWBFPBNQARHK-LKKYZFDUSA-N	414.556	3.601	30	50	HHEA	
CC(=O)c1cccc(NC(=O)C[C@H]2S/C(=N\N=C\C=C\c3ccccc3)NC2=O)c1	6211440	IXUZHZCBNKDGNG-DUDIKXPOSA-N	420.494	3.505	30	50	HHEA	
C=CCc1cc(OC)ccc1OC[C@@H](O)CN1CCN(c2cccc(Cl)c2)CC1	20109729	VBAYAUJHYYTFOC-NRFANRHFSA-N	416.949	3.639	30	50	HHEA	
CCc1nnc(-c2cccc(N=C(O)[C@H]3CCO[C@@H]3c3cnn(CCOC)c3)c2)o1	328606942	UCYGMCSKMARNAY-PKOBYXMFSA-N	411.462	3.508	30	50	HHEA	
C[C@@H](CCNc1nc(C(F)(F)F)ccc1C#N)NC(=O)C(F)(F)c1cncs1	1875337483	WCBGHWARVWRXKR-VIFPVBQESA-N	419.379	3.527	30	50	HHEA	
N#Cc1cc(C(=O)NS(=O)(=O)c2cccc(Oc3ccccc3)c2)n2c1CCCC2	1875343616	OTWMAMXVSGMSOM-UHFFFAOYSA-N	421.478	3.607	30	50	HHEA	
COc1cc(Br)c([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC	4912490	KDIWQPRGYNIYFK-NSHDSACASA-N	408.292	3.713	30	50	HHEA	
OC(=Nc1n[nH]c(C(F)(F)F)n1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1	328605646	OKHBEDYWVXDTOC-GXFFZTMASA-N	410.331	3.514	30	50	HHEA	
CC[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2	2783749	COWHODSSMYYRCO-INIZCTEOSA-N	424.555	3.984	30	50	HHEA	
CC(=O)c1ccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)cc1	2879040	GGJKENJYMWXPFZ-UHFFFAOYSA-N	404.451	3.654	30	50	HHEA	
COc1ccc(CCN/C(=N\c2ccccc2)S[C@H]2CC(O)=NC2=O)cc1OC	95528628	SRSAVYUBXZFYRF-SFHVURJKSA-N	413.499	3.512	30	50	HHEA	
CCCCCCCN1C(=O)/C(=C2\SC(=S)N(NC(C)=O)C2=O)c2ccccc21	95670885	XLKJISWIKKYOCF-MSUUIHNZSA-N	417.556	3.626	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)n1	636691	UCPKVWHESOSOEY-KRWDZBQOSA-N	405.292	3.621	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)cc1	4766216	UIAZTPBQJGAPJM-WNYOCNMUSA-N	411.498	3.560	30	50	HHEA	
COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc(Br)c1O	12561360	KIYXXGUWSNFJGO-LPYMAVHISA-N	418.335	3.623	30	50	HHEA	
CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2cccs2)cc1	14992792	KYITYXRWSZYJEZ-JOCHJYFZSA-N	422.594	3.789	30	50	HHEA	
Cc1ccc2c(c1)O[C@H](C)CN2S(=O)(=O)c1cccc(Br)c1C#N	241684913	QGKLJZLIUZYITF-GFCCVEGCSA-N	407.289	3.605	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)c(OC)c1	6170249	KPMBNYSTTVXBJY-OAQYLSRUSA-N	416.433	3.882	30	50	HHEA	
COc1ccc(NC(=O)C(F)(F)N2C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1	97950869	DHYDWAISRPFRBZ-UHFFFAOYSA-N	414.199	3.998	30	50	HHEA	
N#Cc1ccnc(NC(=O)c2cccc(NC(=O)c3ccc(Br)o3)c2)c1	170610437	GRMNIVYUERMHQQ-UHFFFAOYSA-N	411.215	3.813	30	50	HHEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)o1	239121162	JKQPECWDYAOZKA-RFZWDSQWSA-N	417.421	3.550	30	50	HHEA	
CC#CCN(C(=O)c1cccc(C(=O)N(CC#CC)C2CCCC2)n1)C1CCCC1	2325740714	AWOFTBNMTXMKCM-UHFFFAOYSA-N	405.542	3.898	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(F)cc1	6812876	BDWJQMMVAFVPLI-FQEVSTJZSA-N	413.445	3.758	30	50	HHEA	
N#Cc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2ccn[nH]2)c1	240551654	GVFMOBFESKSGMG-UHFFFAOYSA-N	403.261	3.512	30	50	HHEA	
C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccncc1	4937598	RAWJXNQGUDZXKL-UHFFFAOYSA-N	409.559	3.703	30	50	HHEA	
N#Cc1ccc(OCc2cccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c2)cc1	652556	MZHVMNOOSCACKA-HXUWFJFHSA-N	421.350	3.558	30	50	HHEA	
COc1cccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)c1O	6007372	IWSRTVHYCQRAHB-GIJQJNRQSA-N	405.277	3.967	30	50	HHEA	
CCOc1ccc([C@@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1OC	137319076	BKQCVAYICJIEKI-GMQQQROESA-N	406.442	3.603	30	50	HHEA	
COc1ccc(C/N=C(/O)Cn2c(=O)oc3ccc(Br)c(C)c32)cc1	328593571	KEVCXXZAGKWQOH-UHFFFAOYSA-N	405.248	3.831	30	50	HHEA	
Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1	2361073	LBVZZSIYJLGNTR-FQEVSTJZSA-N	406.511	3.967	30	50	HHEA	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\c1ccccc1	2825654	DVCXGPXWAUOOBP-VLZBMTSBSA-N	411.527	3.992	30	50	HHEA	
C=CCOc1ccccc1C(=O)N1CCC[C@@H](c2nccn2Cc2ccncc2)C1	95509798	GYHKCJQOPAKIPE-HXUWFJFHSA-N	402.498	3.911	30	50	HHEA	
Cc1ccc(S(=O)(=O)NN=C2C[C@H]3C[C@@H](O[C@H]4CCCCO4)[C@H]2CC3(C)C)cc1	257358817	WPVMQDGRXBVRGJ-YRLHULLVSA-N	420.575	3.997	30	50	HHEA	
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1ccccc1OC	795123	VJTFVRHDLBSAQR-UHFFFAOYSA-N	420.538	3.817	30	50	HHEA	
C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccco3)c(OC)c2)SC1=S	4718804	QWOIGYPYIXVMEB-WJDWOHSUSA-N	401.465	3.895	30	50	HHEA	
C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](N(C)Cc1cc3ccccc3s1)C2	14755407	QAOHUBRIBJJWJB-KRWDZBQOSA-N	408.571	3.975	30	50	HHEA	
C=CCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2OCC)c(OC)c1	5102421	IKRVHLFAAZPPPA-CVKSISIWSA-N	422.485	3.754	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)n1	636683	UCPKVWHESOSOEY-QGZVFWFLSA-N	405.292	3.621	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC	17092977	GUCVVXLQCXVZEN-DOTOQJQBSA-N	422.437	3.616	30	50	HHEA	
CCCOc1ccc(/C=N/N2[C@@H](S)NN[C@@H]2c2cccc(OC(C)C)c2)cc1	19171161	QMVXGVUETPCMCR-MQXQUQPRSA-N	400.548	3.919	30	50	HHEA	
N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	225514538	NLLIVITZHGUKPL-UHFFFAOYSA-N	400.413	3.710	30	50	HHEA	
COc1ccc(-c2nnc(S)n2N=Cc2cc(Br)ccc2OC)cc1	239165314	NXSONVGSGHNKHH-UHFFFAOYSA-N	419.304	3.896	30	50	HHEA	
O=C(C[C@H]1S/C(=N\c2ccccc2F)N(CCC2(F)CCC2)C1=O)NC1CC1	1875258814	RENARAYOXLWFAG-PWEHGMCJSA-N	407.486	3.708	30	50	HHEA	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	4987502	CEOIAMAPUQKKOV-NVXWUHKLSA-N	407.466	3.717	30	50	HHEA	
Cc1nn2cccnc2c1C(=O)OCc1c(F)c(F)c(C(F)(F)F)c(F)c1F	225488809	JTIIKPDDSJIJJA-UHFFFAOYSA-N	407.245	3.970	30	50	HHEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1	100178627	DSLONOBPASJHBV-NDOOJQSLSA-N	405.410	3.694	30	50	HHEA	
Cc1cc(NS(=O)(=O)c2cc(Br)cc(C#N)c2)n(-c2ccccc2)n1	443366614	AJWHRJCMURWMIW-UHFFFAOYSA-N	417.288	3.616	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCC[C@H](c3nnc4ccc(C(F)(F)F)cn34)C2)N=N1	2325886079	KMAOZGVFJYRXNX-AWEZNQCLSA-N	418.423	3.810	30	50	HHEA	
C#CCCC1(CCNC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)N=N1	2325893525	BSTCVMLYMBZLOD-AWEZNQCLSA-N	410.421	3.590	30	50	HHEA	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1	1073864	ZJIVOAMZVOPBAG-AWEZNQCLSA-N	406.276	3.549	30	50	HHEA	
O=S(=O)(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1	1197623	DLSYZAUVLJMJMW-XQNSMLJCSA-N	402.479	3.852	30	50	HHEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1	5118807	PHCWLLSJKPEIGF-OAQYLSRUSA-N	409.482	3.791	30	50	HHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1	17056803	ROHQRMCIXRIBNX-HXUWFJFHSA-N	412.486	3.597	30	50	HHEA	
N#Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)c4ccccc4)c3)CC2=O)cc1	1318167051	SOHCXHSZUGMIRG-FQEVSTJZSA-N	409.445	3.781	30	50	HHEA	
C=C1C[C@H]1c1nc(-c2ccc(I)cc2)nn1C[C@@H]1CCCO1	1875348805	CXAJLACFXQPJSL-LSDHHAIUSA-N	407.255	3.772	30	50	HHEA	
CCc1ccc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)c(Br)c1	4978064	VGLQDBNWMUIJOD-UHFFFAOYSA-N	411.683	3.907	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nncs2)cc1	8744031	AVWBETWPCOWMMH-QGZVFWFLSA-N	407.451	3.638	30	50	HHEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	5595691	VSABBQOKGMBAPR-UYAOXDASSA-N	411.429	3.592	30	50	HHEA	
COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COCC(F)(F)F	2790055	MEUMTKBSVHOACG-AERZKKPOSA-N	410.368	3.907	30	50	HHEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2F)s1	6444651	YWUAQNYCKXZSCD-MRXNPFEDSA-N	413.405	3.908	30	50	HHEA	
N#Cc1c[nH]c(C(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)c1	1857702831	QBMXIPYUIIZDHL-QFIPXVFZSA-N	420.557	3.988	30	50	HHEA	
COc1ccc(/C(N)=N/OC(=O)c2cc(Br)ccc2Cl)cc1OC	5059851	JVPKSICUAYDIJY-UHFFFAOYSA-N	413.655	3.597	30	50	HHEA	
CCCCCCCc1ccc([C@@H](O)CC[N+](C)(C)CCCS(=O)(=O)O)cc1	100656362	FUPYROAFYPQUSH-NRFANRHFSA-O	400.605	3.977	30	50	HHEA	
Cn1c([C@H]2CCCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)nc2ccccc21	1506428685	RRLULEJNJYALNQ-FQEVSTJZSA-N	401.510	3.716	30	50	HHEA	
C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cc(Cl)ccc1OC	17091704	LKIXCIOUXAYGHT-UHFFFAOYSA-N	418.906	3.795	30	50	HHEA	
CCCN1C/C(=C\c2ccc(O)c(OC)c2)C(=O)/C(=C/c2ccc(O)c(OC)c2)C1	19301142	QEQQLTXYPHXCKT-XOBNHNQQSA-N	409.482	3.877	30	50	HHEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccncc3)CC(=O)O4)C2=O)cc1O	253401009	FHZXATUUDNOSEN-VBNMEBLOSA-N	415.401	3.853	30	50	HHEA	biogenic
CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C(C)=C1C(C)=O	2869509	SJTJDZQQJZJUIE-FQEVSTJZSA-N	410.436	3.542	30	50	HHEA	
CC(=O)c1cccc(NC(=O)C[C@H]2S/C(=N\N=C3CCCCCCC3)NC2=O)c1	15226071	KIVQZZUNMZHRQS-GOSISDBHSA-N	414.531	3.906	30	50	HHEA	
CC1(C)C[C@@]2(C[C@@H]2/C(O)=N/Cc2ccc(N3CCOCC3)nc2)c2ccccc2O1	328608519	ZGBKAADHNFDZFL-DVECYGJZSA-N	407.514	3.894	30	50	HHEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NCCc1ccccc1	687797	VBHBUTOMJBCZIB-UHFFFAOYSA-N	422.554	3.515	30	50	HHEA	
COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1CSc1ccccn1	1217090	GXKPSRFOLZXHCK-HYARGMPZSA-N	413.524	3.695	30	50	HHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(Cl)c2)cc1	5118796	RLNDBDMYFKDUIM-LJQANCHMSA-N	415.873	3.963	30	50	HHEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CC[C@@]1(Cc2ccc(F)c(OC)c2)CCC(=O)N1	11872632	CAWZKVVLYOTNSB-ROMRWMGNSA-N	414.521	3.928	30	50	HHEA	
CCN(CCC(=O)Nc1ccccc1C#N)Cc1nc(O)c2ccc(Cl)cc2n1	2325721895	XURAABSHSDMNFY-UHFFFAOYSA-N	409.877	3.711	30	50	HHEA	
C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1nnc(CC)s1	16662181	KWZNMYIOBQPOCD-FGVJJGLWSA-N	401.473	3.799	30	50	HHEA	
COc1cc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC	13564599	BMRQWPOSVXJERL-OEAKJJBVSA-N	403.910	3.518	30	50	HHEA	
Cc1sc(Br)nc1/C(O)=N/C[C@@H](c1ccccc1)N1CCOCC1	328595975	MGIFXAUPTMLUCX-AWEZNQCLSA-N	410.337	3.592	30	50	HHEA	
O=C1CCCC2=C1C(c1cc3c(cc1Br)OCO3)C1=C(CCCC1=O)N2	636870	CLYRDIXZEKKPBF-UHFFFAOYSA-N	416.271	3.879	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	6813749	DCAYZFRMBMTTFG-IBGZPJMESA-N	401.378	3.773	30	50	HHEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1	19774827	OAIDMHNLUUBJRV-QFIPXVFZSA-N	404.466	3.672	30	50	HHEA	
CC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12	169992725	MWCPLRXBWIJPLQ-UHFFFAOYSA-N	416.403	3.850	30	50	HHEA	in-vitro
COc1ccccc1N/C(=N\OCc1ccc(Cl)cc1Cl)c1nonc1N	14920743	YCRWVNUDDOOJDB-UHFFFAOYSA-N	408.245	3.958	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1cccc(Cl)c1	14943973	RMXZRUKMPOTRDY-SXGZJXTBSA-N	413.857	3.727	30	50	HHEA	
COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1	18024576	ZBGBOIPALGNTRI-OAQYLSRUSA-N	400.434	3.869	30	50	HHEA	
C=C(C)Cn1c(Cc2ccccn2)nnc1N1CCO[C@H](c2ccc(F)cc2F)C1	242284607	YIBTVJACALACJR-FQEVSTJZSA-N	411.456	3.696	30	50	HHEA	
N#Cc1ccc([C@@H]2C[C@@H]2C(=O)N[C@H](c2cccc(C(F)(F)F)c2)c2nc[nH]n2)cc1	1875264589	OWVLYPVUSMOJAN-OKZBNKHCSA-N	411.387	3.704	30	50	HHEA	
C=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCC([C@@H](O)c2nccn2C)CC1	772577932	PJVCVUQJCNUXON-GOSISDBHSA-N	423.435	3.590	30	50	HHEA	
Cc1ccc(S(=O)(=O)OCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1	1678516	GMMNFKKJUMYAPM-UHFFFAOYSA-N	412.529	3.585	30	50	HHEA	
CN1CCc2nc(SCC(=O)Nc3ccccc3OC(F)(F)F)c(C#N)cc2C1	20064665	KWKACKMNLYLFHJ-UHFFFAOYSA-N	422.432	3.571	30	50	HHEA	
COC(=O)c1ccc(OCC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)cc1OC	170611057	UDDXNFWOQCCOMM-UHFFFAOYSA-N	416.861	3.769	30	50	HHEA	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Br	4913082	LOGUMHLDRYHECF-NSHDSACASA-N	408.292	3.713	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1	9313356	NKSKUIXVLOPIME-IBGZPJMESA-N	419.368	3.912	30	50	HHEA	
C=C(C)[C@@H]1CC=C(CN2CCC3(CC[C@@H](CNC(=O)C4CCOCC4)O3)CC2)CC1	11788359	JTXBUNKAQLIIHS-GGAORHGYSA-N	416.606	3.845	30	50	HHEA	
C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1cccc(OC)c1	4736508	FZNACQVOLOCPTO-GFCCVEGCSA-N	401.517	3.716	30	50	HHEA	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1cccc(C(=O)O)c1	12403890	LIFQNDXMZUIHRY-QJOMJCCJSA-N	405.439	3.699	30	50	HHEA	
O=[N+]([O-])c1cccc(-c2ccc(/C=N\NS(=O)(=O)c3ccc(Cl)cc3)o2)c1	17083267	MDWNJAAXAYZGMV-ODLFYWEKSA-N	405.819	3.821	30	50	HHEA	
C=CCc1cc(OC)ccc1OCCOCCN1CCN(Cc2ccccc2)CC1	20500020	SYHDLICMIWDSMK-UHFFFAOYSA-N	410.558	3.637	30	50	HHEA	
C=CCn1c(CN(C)Cc2cn(C)nc2C)nnc1SCc1cccc(F)c1	12041457	HNGWJAIWNSSAKN-UHFFFAOYSA-N	400.527	3.569	30	50	HHEA	
N#Cc1ccc2c(c1)CC[C@@H]2NC(=O)[C@H](N)Cc1cc2cc(Br)ccc2o1	2325861605	VDFNWTUOYKYJBC-MOPGFXCFSA-N	424.298	3.740	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccco1	1144282	MZXLFZJBHXPQSF-IBGZPJMESA-N	404.378	3.966	30	50	HHEA	
COc1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1Br	1477313	QZKBYCJJLJMWKC-KGENOOAVSA-N	404.308	3.622	30	50	HHEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cn(C)nc2C)C2=C(CC(C)(C)CC2=O)N1	5615753	IXVYULCMEWNRMN-NRFANRHFSA-N	419.529	3.675	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)c(OC)c1	9109036	QTAFGVGGQLWZNC-FQEVSTJZSA-N	405.450	3.835	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1	34853442	CNGYIJUOEZJSSY-LXGCGDOSSA-N	411.498	3.561	30	50	HHEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	9464524	XYMJBDPFSKGTCC-INIZCTEOSA-N	422.422	3.538	30	50	HHEA	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1	253390237	PMMUZWPMXGIBDA-GLDAVWRASA-N	423.472	3.524	30	50	HHEA	
Cc1cc(C)nc(N/C(=N/S(=O)(=O)c2ccccc2)Nc2ccc(C)c(C)c2)n1	13517490	ZCVAIBYBDHNGRU-UHFFFAOYSA-N	409.515	3.979	30	50	HHEA	
C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)OC(C)(C)C)C[C@@H]2CCCC[C@@H]21	1875305923	MTVZXZWOLPNRDJ-XSLAGTTESA-N	422.566	3.957	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2c(C)cnn2[C@H]2CCN(Cc3ccccc3)C2)N=N1	2325894675	HLCZTCSZUBDGCD-FQEVSTJZSA-N	404.518	3.933	30	50	HHEA	
C=CCn1c(S[C@H](CC)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccncc1	9427155	DXBAFODETJLANG-QGZVFWFLSA-N	424.486	3.944	30	50	HHEA	
C=CCn1c(CNC(=O)[C@@H]2CCOC(C)(C)C2)nnc1SCc1cccc(C)c1	15004012	ZPMIFDOOKKKAGM-GOSISDBHSA-N	414.575	3.886	30	50	HHEA	
CO/C(S)=N/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1	16671647	SQHBKZRFYBMAFR-UHFFFAOYSA-N	413.318	3.517	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1C	17057806	WAVDQVNUBQNHJC-NRFANRHFSA-N	415.449	3.572	30	50	HHEA	
CC#CCN(Cc1ccco1)Cc1cnc(S(=O)(=O)CC2CCC2)n1CCCC	11819593	QZROQJSULNXWCC-UHFFFAOYSA-N	417.575	3.876	30	50	HHEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1	19774825	OAIDMHNLUUBJRV-JOCHJYFZSA-N	404.466	3.672	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)cc1	95393463	GWLJASJUFGWQJJ-OAQYLSRUSA-N	419.456	3.999	30	50	HHEA	
COc1ccc([C@@H]2C/C(=N/O)[C@H](C)[C@@H](c3ccc(OC)c(OC)c3)N2)cc1OC	103540673	AWCKUYBPQYAMFK-KULXNZTLSA-N	400.475	3.963	30	50	HHEA	
CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1	4987375	AOVIDPDUXIGEFK-AEFFLSMTSA-N	405.450	3.818	30	50	HHEA	
C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1)c1ccccc1	6682047	MMZDTUSIWQJACL-BFTVFPACSA-N	411.443	3.776	30	50	HHEA	
O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C1/C(=O)Nc2ccccc21	33937932	LVJHFZGHMKJBJY-BUHFOSPRSA-N	400.257	3.663	30	50	HHEA	
CCc1ccc([C@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)CSCC#N)cc1	242339340	ZHAFSYJNIFZKKI-GOSISDBHSA-N	403.548	3.626	30	50	HHEA	
COc1ccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1OC	253471036	KOXABGYGDJAISI-RTBURBONSA-N	423.259	3.806	30	50	HHEA	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC	849082	ZYYJPURSCUYEKH-GOSISDBHSA-N	410.451	3.803	30	50	HHEA	
CCOc1cc(CO)cc(I)c1OCc1ccccc1C#N	4739245	SNGBHJJXDLIDEN-UHFFFAOYSA-N	409.223	3.633	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	6813817	ASXZZUCPFNQZGN-MRXNPFEDSA-N	407.407	3.834	30	50	HHEA	
CN(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1	8743921	ALWWPIJQBBEARY-FQEVSTJZSA-N	419.506	3.988	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1	13131060	CYXXTXTVPQUQID-LJQANCHMSA-N	422.872	3.600	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1	2055411	CQDIWAPRONQFCI-FQEVSTJZSA-N	415.486	3.634	30	50	HHEA	
Cc1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1[N+](=O)[O-]	1955984	UCHTZIQOFSGPQN-UHFFFAOYSA-N	415.061	3.599	30	50	HHEA	aggregator
CCOC(=O)[C@H](C#N)C(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1	16134219	GGYUGIHGAVGDFA-MRXNPFEDSA-N	415.243	3.587	30	50	HHEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccccc2Br)cc1	16789671	BBXUTNYMIQVWES-YBFXNURJSA-N	418.320	3.973	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1	18255951	SCWPZQWSEPPJTP-HXUWFJFHSA-N	404.422	3.770	30	50	HHEA	
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(O)=NC2(C(F)(F)F)C(F)(F)F	1126188	WEEGXFDAIYSQRN-VIFPVBQESA-N	414.346	3.902	30	50	HHEA	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(OCC)c2)C1=O	15011758	HTQPRIZDGJMXQY-UYRXBGFRSA-N	420.465	3.621	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2nc(-c3ccc(CCNC(C)=O)cc3)cs2)N=N1	2325894703	IYODPBIQCJWRKU-UHFFFAOYSA-N	409.515	3.783	30	50	HHEA	
COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OC	1166385	PCLFIABCXGKNDL-UHFFFAOYSA-N	420.202	3.771	30	50	HHEA	
COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OCc1ccc(F)cc1	5720860	SOPOIXSDRSICQJ-OEAKJJBVSA-N	414.458	3.726	30	50	HHEA	
C=C(C)[C@@H]1CC=C(CN2CCC3(CC[C@H](CNC(=O)C4CCOCC4)O3)CC2)CC1	11788360	JTXBUNKAQLIIHS-FYYLOGMGSA-N	416.606	3.845	30	50	HHEA	
CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)cc1	11821471	ZJCPWKOUEFSKKQ-JOCHJYFZSA-N	406.526	3.657	30	50	HHEA	
Cc1noc2nc(-c3ccccc3)cc(/C(O)=N/[C@H]3CCO[C@@H]3c3ccnn3C)c12	328592439	JOPNRNYSTVVXBC-JXFKEZNVSA-N	403.442	3.767	30	50	HHEA	
N#Cc1ccc([C@@H]2C[C@H]2C(=O)N[C@H](c2cccc(C(F)(F)F)c2)c2nc[nH]n2)cc1	1875264590	OWVLYPVUSMOJAN-RCCFBDPRSA-N	411.387	3.704	30	50	HHEA	
C=CCn1c(COc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1	1059115	VTMORTBYPUOEGC-UHFFFAOYSA-N	405.483	3.572	30	50	HHEA	
CC(C)(O)C#Cc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1	4680771	ROGPHANQFZLRTQ-UHFFFAOYSA-N	401.256	3.611	30	50	HHEA	
C=C(C)CC[C@@H](C)N1CCC(Oc2cccc(C(=O)N(C)CCN(C)C)c2)CC1	11818560	HQKCQGKTVLTNOO-HXUWFJFHSA-N	401.595	3.908	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	18038420	QQBBAHFEJJAFNO-HXUWFJFHSA-N	415.405	3.768	30	50	HHEA	
CCN(CCC(=O)Nc1cccc(C#N)c1)Cc1nc(O)c2ccc(Cl)cc2n1	2325747198	OIFQBXCRTGXDJW-UHFFFAOYSA-N	409.877	3.711	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCCC[C@]3(CCN(C(=O)OC(C)(C)C)C3)C2)N=N1	2325894863	UPRTWCFKUPYKOX-NRFANRHFSA-N	402.539	3.982	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2ccccc2c1=O	784860	RZUPQFBIXXXPQI-UHFFFAOYSA-N	415.902	3.975	30	50	HHEA	
C=CCn1c(CN(C)Cc2cccn2-c2ccccn2)nnc1SC[C@@H]1CCCO1	14998410	PLPMCNKGHJITPV-IBGZPJMESA-N	424.574	3.553	30	50	HHEA	
CCOc1ccc([C@@H]2O[C@@]34CCCC[C@@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc1OC	169620663	NGZPDEDGPCUSTO-JZZBYWGLSA-N	406.442	3.603	30	50	HHEA	
CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]2(C(=O)CO)O1	1772491852	DQXQPCJFQLIAJD-SZLZFUIFSA-N	420.521	3.528	30	50	HHEA	
CCCCC(=O)OC1=C(C(=O)c2ccccc2)N(CC)S(=O)(=O)c2ccccc21	6748144	FDHGHQGHLJHPNW-UHFFFAOYSA-N	413.495	3.996	30	50	HHEA	
CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)cc1	15951928	CYDFENVTDMVTKF-KRWDZBQOSA-N	415.287	3.723	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1	95393465	LOUAWXDRBRCSJV-OAQYLSRUSA-N	419.456	3.999	30	50	HHEA	
CN1CC[C@@H]2[C@@H](CCCN2CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1	229962152	MMUNRRABQWCFRQ-QFBILLFUSA-N	400.592	3.633	30	50	HHEA	
CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1	1217082	CYTLLQPTGZFZAQ-VCHYOVAHSA-N	417.712	3.814	30	50	HHEA	
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)c1	17092994	FPSVFQFHJWDZKO-KDOFPFPSSA-N	422.437	3.616	30	50	HHEA	
Cc1nc(N/C(=N\C(=O)c2ccccc2)NC(=O)c2ccccc2)nc2ccccc12	18205195	WXVPCNGPPURQRE-UHFFFAOYSA-N	409.449	3.977	30	50	HHEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)O)cc2)[C@H]1c1ccc(Br)cc1	20130864	PZNNKVAGBPNSPZ-INIZCTEOSA-N	416.227	3.636	30	50	HHEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccs1	20135653	HSBKSLULDGWZNJ-SFHVURJKSA-N	402.516	3.960	30	50	HHEA	
C=CCn1c(CNC(=O)CCn2nc(C)cc2C)nnc1SCc1cccc(C)c1	14991163	FDYYUOVUCJTXFJ-UHFFFAOYSA-N	424.574	3.585	30	50	HHEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC)cc1OC	4986669	SCSVAMRECPYAAV-WBVHZDCISA-N	407.466	3.717	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c(C)c1	17720279	HRNAFQWHAMKXKJ-IBGZPJMESA-N	414.527	3.595	30	50	HHEA	
N#CCCn1ncc(C(=O)N2CCN(CC3CCCCC3)CC2)c1-c1ccccc1	225439554	SBNZSKBRARNWJN-UHFFFAOYSA-N	405.546	3.802	30	50	HHEA	
COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(C(=O)c2ccc3ccccc3c2)C1	328603508	GGROTUJMNWMBLO-IBGZPJMESA-N	406.486	3.534	30	50	HHEA	
COc1ccc(CCN(Cc2ccncc2)C(=O)c2ccc(C#N)cc2)cc1OC	952964965	PGZNTRKXCVOXTH-UHFFFAOYSA-N	401.466	3.856	30	50	HHEA	
COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1	4915246	FMTYPUJNVVCXDJ-FUHWJXTLSA-N	407.466	3.717	30	50	HHEA	
O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19781561	AFLXQMZVRYCHCZ-UHFFFAOYSA-N	424.500	3.773	30	50	HHEA	
CC(C)OP(=O)(OC(C)C)C(=NOC(=O)Nc1ccc(Cl)cc1)C(N)=O	254816107	BKUGZTTXHVAMHL-UHFFFAOYSA-N	405.775	3.730	30	50	HHEA	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2nc3ccccc3s2)c(OC)c1	6563157	TTXSEWKVPTUVLG-GOSISDBHSA-N	410.451	3.803	30	50	HHEA	
Cn1c(=O)oc2cc(N=C(O)[C@H]3CCO[C@@H]3c3cnn(Cc4ccccc4)c3)ccc21	328608340	YRTLQEHKRWSJEH-GHTZIAJQSA-N	418.453	3.742	30	50	HHEA	
C=CCn1c(SCc2cc(=O)c(O)co2)nnc1-c1ccc(Br)cc1	494297312	DCXLKNOMUNTCOV-UHFFFAOYSA-N	420.288	3.845	30	50	HHEA	
C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5	3934228	ZFMVWAWSKLAVOE-IFKAHUTRSA-N	414.505	3.739	30	50	HHEA	investigational
N#C[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12	245309065	AKTWYVVKDWVAPK-HCXYKTFWSA-N	409.367	3.744	30	50	HHEA	
C/C(=N\N=C(/N)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccs1	8682369	XTUFATGFDUMBJN-ANKPHQHTSA-N	406.920	3.506	30	50	HHEA	
CC(C)N1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1	20470074	ZJFXITULSIZOET-NDILIQOGSA-N	405.450	3.904	30	50	HHEA	
COc1ccc(CCN/C(=N\c2ccccc2)S[C@@H]2CC(O)=NC2=O)cc1OC	5028835	SRSAVYUBXZFYRF-GOSISDBHSA-N	413.499	3.512	30	50	HHEA	
N#Cc1ccc(Cl)cc1NC(=O)CN(Cc1cccc(O)c1)[C@H]1CC[C@H](O)CC1	1307853840	NRXDTJMAHUIHKH-WGSAOQKQSA-N	413.905	3.661	30	50	HHEA	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccc(F)cc3)c3ccccc13)[C@H]1C=C[C@H]2C1	100893449	HWSWHKDGQZHUPT-ABEJACHQSA-N	413.452	3.970	30	50	HHEA	
COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1	169955956	KUUJXUKRZQTSMM-UHFFFAOYSA-N	413.239	3.547	30	50	HHEA	
Cc1cc(CC/C(O)=N/C[C@@H]2CCn3ncc(C(=N)O)c3C2)ccc1Br	328602782	CYHABUGKDRGSDJ-CQSZACIVSA-N	419.323	3.989	30	50	HHEA	
C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1sc(N)nc1C	1447212	WKMKYRJLSWOJLR-UHFFFAOYSA-N	401.517	3.557	30	50	HHEA	
O=P1([C@@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)OCCCO1	4499595	XJSHTXSICDKQBG-SNVBAGLBSA-N	409.611	3.718	30	50	HHEA	
COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)c1	4914162	NAFDNOADHKVFOY-DNVCBOLYSA-N	407.466	3.717	30	50	HHEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC(c2nnc3n2CCCCC3)CC1	827916113	BOLUQMQYANORKK-UHFFFAOYSA-N	418.541	3.917	30	50	HHEA	
Cc1c(CCOC(=O)c2ccc([N+](=O)[O-])cc2)sc[n+]1CC(=O)c1ccccc1	2064434	MVCOAOWAEFWZSY-UHFFFAOYSA-N	411.459	3.535	30	50	HHEA	
COc1cc(OC)c(OC)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1	13597647	BRMARBAXGHXOFJ-OEAKJJBVSA-N	403.910	3.518	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(F)c1)c1ccccc1	85902143	OQIFHDIODJVFEC-HXUWFJFHSA-N	405.429	3.691	30	50	HHEA	
C=CCn1c(SCc2nccc(OC)c2OC)nc2sc(C)c(C)c2c1=O	473779938	GUJPEAAPGLETTI-UHFFFAOYSA-N	403.529	3.965	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(F)cc1	17112961	UKVOJCCRSSPRHI-FQEVSTJZSA-N	413.445	3.758	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1OC	20135632	IVMLKAHUIIRWIC-IBGZPJMESA-N	414.527	3.677	30	50	HHEA	
CSc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1	4982422	JKHURBNWWLZFHY-PXLXIMEGSA-N	421.530	3.620	30	50	HHEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	6813813	DCAYZFRMBMTTFG-LJQANCHMSA-N	401.378	3.773	30	50	HHEA	
C=CCN(CC=C)C(=O)c1c(CCc2ccccc2)n(C[C@H]2CCCO2)c(C)cc1=O	14991495	PKBHVQWZDLNQIH-JOCHJYFZSA-N	420.553	3.935	30	50	HHEA	
COc1ccccc1NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21	716184	FDOYCSPVRJUTGO-UHFFFAOYSA-N	420.490	3.993	30	50	HHEA	
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)c2ccccc2)cc1	1174212	QGCXARFPXFCJBU-JJIBRWJFSA-N	407.495	3.950	30	50	HHEA	
Cc1ccc(CN2CCN(N=Cc3cc(Br)ccc3O)CC2)c(C)c1	2705054	RHCNZJZJQPDJFZ-UHFFFAOYSA-N	402.336	3.923	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1C	17180098	QULFXCSCDKOHJN-LJQANCHMSA-N	414.527	3.595	30	50	HHEA	
Oc1cccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c1	4118883	OWTSNJVRUONOGR-OEAKJJBVSA-N	407.453	3.896	30	50	HHEA	
C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1	4702351	CWHBVFFIFUOSBL-LDADJPATSA-N	411.255	3.554	30	50	HHEA	
Cc1ccc2c(c1)O[C@@H](C)CN2S(=O)(=O)c1cccc(Br)c1C#N	241684914	QGKLJZLIUZYITF-LBPRGKRZSA-N	407.289	3.605	30	50	HHEA	
COC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1	3664053	BRUUTWGPINYWMH-SFHVURJKSA-N	409.873	3.689	30	50	HHEA	
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1OC	4987350	LEELOHNCMSMVFA-DOTOQJQBSA-N	407.466	3.717	30	50	HHEA	
Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(C(=O)C#Cc2ccccc2)C1	14991910	SIVBDZTXSKGNCA-SFTDATJTSA-N	421.566	3.814	30	50	HHEA	
CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1nnc2ccccc21	633668	NJQYFTVQGPCOGU-UHFFFAOYSA-N	424.464	3.897	30	50	HHEA	
C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccccc2)C1=O)c1ccc(Cl)cc1	100512622	MYAMLTOVVWQUSL-LTNVFZTJSA-N	400.891	3.654	30	50	HHEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	252428410	CTGCQGJXOKAURK-DAWUTDRKSA-N	417.421	3.550	30	50	HHEA	
CC(=O)c1cc(C(=O)[C@H](C#N)c2nc(O)c3c4c(sc3n2)CCCC4)c(C)nc1C	486964999	CDLGBKHDRGVYDW-INIZCTEOSA-N	420.494	3.980	30	50	HHEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCC(=O)O)cc1)Nc1ccccc1-2	2073787	GDKFPKHRDITRTP-LJQANCHMSA-N	422.466	3.783	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccccc1C	2859626	WPWHOHQFSMMLPH-UHFFFAOYSA-N	408.483	3.869	30	50	HHEA	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2F)S1)c1ccc(Cl)cc1	12343015	HEPOPIORXVDNAP-PZLKWIMZSA-N	418.881	3.820	30	50	HHEA	
Cn1cc(C(=N)O)c([C@@H]2CCCN(/C(O)=N/Cc3cccc(-c4ccccn4)c3)C2)n1	328605230	MQGOKBXUTZZBDV-GOSISDBHSA-N	418.501	3.659	30	50	HHEA	
C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc2c(c1)OCO2	1147889	PRASKXODBDJORL-UHFFFAOYSA-N	424.438	3.743	30	50	HHEA	
Cc1ccc(C(=O)Oc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1	1176298	POMYKYZQIJZFCF-HZHRSRAPSA-N	408.479	3.835	30	50	HHEA	
C=CCn1c(CCc2ccccc2)nnc1SCc1cc(=O)n2ccsc2n1	14092563	BPPCMXGHRNJIMC-UHFFFAOYSA-N	409.540	3.611	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCCc1ccccc1F)C2	14743273	BZCWEQNHKLKBDV-FQEVSTJZSA-N	424.564	3.914	30	50	HHEA	
COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC	19773273	AGYJTCVCVZVNPD-OEAKJJBVSA-N	403.910	3.518	30	50	HHEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2cscn2)C1	328605670	OQNWMMSMLNGFDO-HNNXBMFYSA-N	409.515	3.673	30	50	HHEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	836117	FJVQIMJEJXUNJW-INIZCTEOSA-N	417.215	3.846	30	50	HHEA	
N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c(F)c1	4820346	PXDLSGCHFZOROY-UHFFFAOYSA-N	418.428	3.505	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1cccnc1	6194361	MOSOVGGUQMHJNF-NRFANRHFSA-N	424.497	3.792	30	50	HHEA	
COc1ccc2oc(N3CCC[C@@H](CC(=O)NCc4cccc(C#N)c4)C3)nc2c1	1857732522	UYTFHQJNDSTING-SFHVURJKSA-N	404.470	3.631	30	50	HHEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCc1nnc(Cc2cc(OC)ccc2OC)o1	12701908	JQZVTDHOIGWMKB-SJLPKXTDSA-N	411.502	3.732	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1cccc(OC)c1)C2	14755021	QPUCXAGSJAJCGS-HXUWFJFHSA-N	422.573	3.741	30	50	HHEA	
Cn1cc(C(=N)O)c([C@H]2CCCN(/C(O)=N/Cc3cccc(-c4ccccn4)c3)C2)n1	328605231	MQGOKBXUTZZBDV-SFHVURJKSA-N	418.501	3.659	30	50	HHEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccc(O)nc2C(C)C)C1	2100473368	KJZVGSMKXUITQW-KRWDZBQOSA-N	409.486	3.722	30	50	HHEA	
N#CCc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1	1172995	ADYNNXJBWXZZFP-UHFFFAOYSA-N	423.469	3.726	30	50	HHEA	
COc1ccc([C@@](C#N)(CCCNCCNC(=O)c2ccco2)C(C)C)cc1OC	25759873	INYSRCQTWJFVNG-HSZRJFAPSA-N	413.518	3.514	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(CC)cc1	230041104	VRPNFHHVMIRFPQ-JKSBSHDWSA-N	407.466	3.636	30	50	HHEA	
CCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C	256427565	GPNHMOZDMYNCPO-KVBIGVKQSA-N	402.531	3.772	30	50	HHEA	
C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)c1ccc(F)cc1	100058867	BMQRKVPGVDAKOR-BRUSPLQXSA-N	418.881	3.793	30	50	HHEA	
CC(C)=C1Oc2c(ccc3c2[C@H](c2cc4cccc5c4n(c2=O)CC5)CC(=O)O3)C1=O	217821956	OVODEIGNLPNYBL-INIZCTEOSA-N	413.429	3.868	30	50	HHEA	biogenic
CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)Cc1c[nH]c3ccc(F)cc13)CC2	328606803	TVTWNXNUCPBZBA-CQSZACIVSA-N	411.481	3.978	30	50	HHEA	
CCOc1ccccc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2	848030	JQNQTGRLOVVQBR-KSFYIVLOSA-N	411.498	3.775	30	50	HHEA	biogenic
Fc1cccc(Cl)c1-c1nnc2ccc(N/N=C/c3ccc4c(c3)OCO4)nn12	4689474	OMSXJGWGWSGXQJ-LSFURLLWSA-N	410.796	3.759	30	50	HHEA	
C=CCn1c(=O)c(C(=O)NCCCCCCC)c(O)c2cc(OC)c(OC)cc21	200184146	XUCAEHVHMDBVIO-UHFFFAOYSA-N	402.491	3.611	30	50	HHEA	
CC(=O)Oc1cc(C(=O)Nc2cccc(C#N)c2)cc(C(=O)Nc2cccc(C#N)c2)c1	1144397	YQAIODZJSNNJIG-UHFFFAOYSA-N	424.416	3.860	30	50	HHEA	
COc1ccc(C/C(N)=N/OC(=O)C(c2ccccc2)c2ccccc2)cc1OC	4898577	XCZIGMLXKQSUAY-UHFFFAOYSA-N	404.466	3.894	30	50	HHEA	
Cc1cc(Cl)ccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(CCO)C1=O	18120777	UZWJWPUZSYAQFA-SLNYWTKHSA-N	417.918	3.601	30	50	HHEA	
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@]4(C)O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	257357523	OMMDOKZNNZALJX-JLGIEYSGSA-N	404.547	3.802	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@H]2CCCN(c3ccc(Cl)c(Cl)c3)C2=O)N=N1	2325887056	SDXJQODKHJZFKL-INIZCTEOSA-N	407.301	3.961	30	50	HHEA	
C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1	12196182	CLZCSMITLPSWTC-VGSWGCGISA-N	418.965	3.700	30	50	HHEA	
C#CCN(Cc1ccc(OC)c(OC[C@H](O)CN2CCCCC2)c1)C1CCCCC1	15078123	LUADRUPEUQBEGJ-HSZRJFAPSA-N	414.590	3.689	30	50	HHEA	
O=C1C=CC(=O)[C@@H]2CC3=C(CC4=C(C3)CC3=C(C4)C[C@H]4C(=O)C=CC(=O)[C@@H]4C3)C[C@H]12	101082885	NXBLOLIOKMGRLM-YSFYHYPLSA-N	400.474	3.932	30	50	HHEA	
O=[N+]([O-])c1c(Cl)cc(Cl)cc1/C(O)=N/C[C@@H](O)COc1ccc(F)c(F)c1	328596325	GPEFVCBSLVFZTB-SECBINFHSA-N	421.183	3.924	30	50	HHEA	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)O)CC(=O)N2Cc2cccs2)cc1	18115648	WRAVGBXHOCAZCI-DNTCVELPSA-N	418.496	3.531	30	50	HHEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	836121	FJVQIMJEJXUNJW-MRXNPFEDSA-N	417.215	3.846	30	50	HHEA	
C=CCOc1ccccc1CN1CCC2(CC1)C(=O)N(CC)C(=O)N2CCC(C)C	14538916	CVKOWNVUEWZRLZ-UHFFFAOYSA-N	413.562	3.916	30	50	HHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1	1461110	RDLJZNUMTRHEIM-BJKKNDFBSA-N	415.486	3.543	30	50	HHEA	
COc1ccc2nc(/N=C(/N)NC(=S)Nc3ccc(Cl)cc3)nc(C)c2c1	19859362	APVVROHAABVKEE-UHFFFAOYSA-N	400.895	3.533	30	50	HHEA	
CC1=NN(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)[C@@](O)(C(F)(F)F)C1	652905	GDQDXDDOYQFKQU-IBGZPJMESA-N	403.360	3.610	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc([N+](=O)[O-])cc1	1439881	STQPJPZIRQQOBU-OACQNMCBSA-N	407.426	3.826	30	50	HHEA	
CC(C)(C)C1CCC(C#N)(NC(=O)CS(=O)(=O)CCCc2ccccc2)CC1	170597549	SJJHIVQXWPJLAL-UHFFFAOYSA-N	404.576	3.649	30	50	HHEA	
COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/C[C@@H](C)c2nc3ccccc3s2)cn1	328602525	BYPJANUNJQBYOM-SIXWZSSISA-N	414.531	3.977	30	50	HHEA	
C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21	1161050	AHEFDUBRJKDKSU-DEDYPNTBSA-N	413.502	3.723	30	50	HHEA	
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	4915166	NBOUQYDCZNBVAU-FUHWJXTLSA-N	407.466	3.717	30	50	HHEA	
CSc1ccc(C(=O)[C@@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)cc1	12611951	RSRBNFAJZZWTRU-QGZVFWFLSA-N	411.523	3.859	30	50	HHEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1	239121163	JKQPECWDYAOZKA-FNWGZNAISA-N	417.421	3.550	30	50	HHEA	
Cc1cc(C)c(C#N)c(SC[C@@H](O)CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1	1142096	QELZQMGXQCWJCO-QGZVFWFLSA-N	418.584	3.795	30	50	HHEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccs1	2519904	RZEAFQLJBBVPMH-UDWIEESQSA-N	420.899	3.933	30	50	HHEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1	4987382	AOVIDPDUXIGEFK-FUHWJXTLSA-N	405.450	3.818	30	50	HHEA	
Cc1ccc(NC[C@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1Cl	2408766	DLVVLNCJIOUNLY-KRWDZBQOSA-N	420.900	3.869	30	50	HHEA	
C/N=C1\S/C(=C/c2cccn2-c2ccc(I)cc2)C(=O)N1C	8742480	DRRHUARQHWMFHM-MNTGGVIJSA-N	423.279	3.614	30	50	HHEA	
C=CCOc1cccc(C(=O)N2CCC[C@](CO)(Cc3ccc(F)cc3F)C2)c1	12224817	UIYHDVQGVUAPBJ-QHCPKHFHSA-N	401.453	3.987	30	50	HHEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1Cc1cccnc1	18101180	LCHZXOAUQVGWJW-OAQYLSRUSA-N	400.434	3.869	30	50	HHEA	biogenic
C=CCC(O)(CC=C)CNCc1c(C(=O)N2CCCCCC2)nc2cc(C)ccn12	12317678	UGVCCARVYCWBKL-UHFFFAOYSA-N	410.562	3.632	30	50	HHEA	
C=CCOC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccc(Br)cc1	16115312	POMSCYROENVVJL-QGOAFFKASA-N	416.271	3.958	30	50	HHEA	
C=C(Cl)Cn1c(=O)c(CNCCCn2nc(C)cc2C)cc2ccc(F)cc21	11908985	LCKKMJINNPNIQR-UHFFFAOYSA-N	402.901	3.886	30	50	HHEA	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(C)cc1	657733	OTQNBGXAMPPCAX-HZHRSRAPSA-N	424.478	3.535	30	50	HHEA	
N#Cc1ccccc1C(=O)N1CCC[C@@]2(CCC(=O)N(CCc3ccccc3)C2)C1	95518732	XCIUXWZFGGHMLK-VWLOTQADSA-N	401.510	3.646	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCCC[C@@]3(CCN(C(=O)OC(C)(C)C)C3)C2)N=N1	2325894864	UPRTWCFKUPYKOX-OAQYLSRUSA-N	402.539	3.982	30	50	HHEA	
CC(C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1cccc([N+](=O)[O-])c1	5860885	QYFQIQNFJIAEDJ-OAHLLOKOSA-N	412.471	3.743	30	50	HHEA	
CCN/C(=N\S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1	18096580	TZWQOYYRFIVPOQ-UHFFFAOYSA-N	401.713	3.848	30	50	HHEA	
C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1cccc([N+](=O)[O-])c1	4997037	UDJXSUBGDFHACB-PCLIKHOPSA-N	424.509	3.597	30	50	HHEA	
C[C@@H](NC(=O)c1ccccc1NC(=O)CO/N=C(/N)c1cccs1)c1ccccc1	170138559	OZBPPZMZXHBABC-OAHLLOKOSA-N	422.510	3.515	30	50	HHEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(Cc2nc(C)ccc2O)C1	328602771	CWTJCWMXXRMWIS-SFHVURJKSA-N	419.529	3.985	30	50	HHEA	
C#CCCC1(CCC(=O)N[C@@H]2CCCN(c3ccc(Cl)c(Cl)c3)C2=O)N=N1	2325887057	SDXJQODKHJZFKL-MRXNPFEDSA-N	407.301	3.961	30	50	HHEA	
CC(=O)N(Cc1ccccc1)Cc1cn(CCC#N)nc1-c1cccc([N+](=O)[O-])c1	2846011	KQWSICXVKGFHGX-UHFFFAOYSA-N	403.442	3.921	30	50	HHEA	
CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	13151957	ZXKHBXPQXJFMSB-HMMYKYKNSA-N	401.271	3.756	30	50	HHEA	
CCOC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)CSc1ccc(C)cc1	17186206	VXCDFFPZQCJWDN-UZYVYHOESA-N	401.444	3.596	30	50	HHEA	
O=C1C2=C(NC3=C(C(=O)c4ccccc43)C23C(=O)Nc2ccccc23)c2ccccc21	19794660	BCDMCDCXHQCOEN-UHFFFAOYSA-N	402.409	3.695	30	50	HHEA	
CCOc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1OCC	5013692	NKUDJXORPCRZJK-UHFFFAOYSA-N	407.264	3.724	30	50	HHEA	
COc1cc(/C=N/N2C(=O)c3ccccc3N[C@@H]2c2ccc(O)c(OC)c2)ccc1O	849525	ZEWGMZNEHSSRLO-XOBIUNJKSA-N	419.437	3.716	30	50	HHEA	
C=CCn1c(COc2ccccc2C)nnc1SCC(=O)NCCc1ccccc1	1159200	SGMXIRYDRFHGSX-UHFFFAOYSA-N	422.554	3.803	30	50	HHEA	
C=CCN(c1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1)S(C)(=O)=O	2884459	JOSHZKDQTOTSKK-UHFFFAOYSA-N	413.326	3.875	30	50	HHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1	6786174	BHEJTSXBWBZHFI-GOSISDBHSA-N	401.846	3.573	30	50	HHEA	
CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](NC(=O)C2=CC(=O)CC(C)(C)O2)C1	12579235	WMLBAGMEMACQTJ-GOSISDBHSA-N	411.477	3.793	30	50	HHEA	
C=CCN1C(=O)/C(=C2/C(=O)N(CC)c3ccc(Br)cc32)SC1=S	16730259	NQJJBMGAQOTDQE-SEYXRHQNSA-N	409.330	3.573	30	50	HHEA	
COc1cc(-c2c(C#N)c(N)nc(OC)c2C#N)ccc1OCc1ccc(C)cc1	19793445	AYYDNUFSFGJKMU-UHFFFAOYSA-N	400.438	3.979	30	50	HHEA	
Cc1ccc(NC(=O)CSc2nnc(/N=C(\O)CN3CCCCC3)s2)cc1	19913116	AXASBSPQBZQIOB-UHFFFAOYSA-N	405.549	3.651	30	50	HHEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C	71770292	SNMKPDYDNGYYEM-HQTBXJMJSA-N	400.515	3.548	30	50	HHEA	
C[C@H](Oc1ccc2ccccc2c1)C(O)=NN=C(O)C(C)(C)S(=O)(=O)C1CC1	328590347	PUXUJBYXDSFIIG-ZDUSSCGKSA-N	404.488	3.791	30	50	HHEA	
N#Cc1cc2c(nc1NC(=O)c1cn(-c3ccccc3C(F)(F)F)nn1)CCCC2	484160798	MHGUMVYUJQDDRA-UHFFFAOYSA-N	412.375	3.684	30	50	HHEA	
C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(=O)OCC)cc3)c2C)C1=O	1151050	VOZCIYIXEBYDNW-CPNJWEJPSA-N	408.479	3.940	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(O)c(OC)c1	4624619	SZTVHLWNMURXND-QGZVFWFLSA-N	411.841	3.796	30	50	HHEA	
C=CCCC(=O)N(Cc1ccc(OCc2ccccn2)cc1)[C@H]1CCCCNC1=O	11912780	XUCOMDSZBWXISW-QFIPXVFZSA-N	407.514	3.624	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccncc1	808738	CNNSCJDACOPSNX-HTAPYJJXSA-N	404.466	3.625	30	50	HHEA	
C=CCOc1ccc(/C=C2\C(=O)N(Cc3ccco3)C(C)=C2C(=O)OC)cc1OC	4524878	FMTPKIXKBFUAAB-PDGQHHTCSA-N	409.438	3.726	30	50	HHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1C	20029054	JCPUYIVWTASPNE-QMIHWGKISA-N	411.498	3.561	30	50	HHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20057843	UZBPXNDYURPRNL-OAQYLSRUSA-N	408.498	3.534	30	50	HHEA	
CN(CC(O)=Nc1ccccc1)C(=O)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1	328607945	XQZBJDPBIFEAIE-JTHBVZDNSA-N	418.497	3.756	30	50	HHEA	
CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC/C2=N/OC(C)=O	13941955	UGXFHFRYCQKCFO-JCMHNJIXSA-N	400.456	3.781	30	50	HHEA	
CCOC(=O)C1=C2CC(C)(C)[C@H](CCCS(=O)(=O)c3ccccc3)[C@H]2CC1=O	71786063	XJPDANUWRTVSJC-FUHWJXTLSA-N	404.528	3.735	30	50	HHEA	
COc1ccc(C/N=C(/C)O)cc1S(=O)(=O)N1c2ccccc2N=C(O)C1(C)C	328594101	PRLJUMYNWATZGT-UHFFFAOYSA-N	417.487	3.747	30	50	HHEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)nc21	334160908	OLKDECQFLWZVOT-UHFFFAOYSA-N	419.466	3.595	30	50	HHEA	
C=CCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCC)cc2)c(O)c2ccccc21	100551162	CUKVXJRCLAGDMJ-UHFFFAOYSA-N	406.438	3.712	30	50	HHEA	
N#CC1(C(=O)N2CC[C@](c3nc(-c4ccc(F)cc4)no3)(C(F)(F)F)C2)CCC1	952892269	GDCCUYVPOROLPO-SFHVURJKSA-N	408.355	3.602	30	50	HHEA	
O=C(Cc1ccccc1)N1CCC[C@H](/N=C(/O)CCc2nnc(-c3ccsc3)o2)C1	328589580	CFEFVQRBEGTWOR-SFHVURJKSA-N	424.526	3.921	30	50	HHEA	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccco3)ccc2O1	17886757	CUUFOTMEBFJSFD-SPLOXXLWSA-N	416.433	3.777	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)cc1	18006372	VWLLERGNWRVLRL-INIZCTEOSA-N	402.244	3.666	30	50	HHEA	
C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)NC1CCCC1	1123374	RYOAYBJVWIDPLJ-UHFFFAOYSA-N	406.939	3.847	30	50	HHEA	
COc1cc2c(cc1OC)CN(C(=O)CSc1nc3c(cc1C#N)CCCC3)CC2	4075038	LTTUNKBENLCWDC-UHFFFAOYSA-N	423.538	3.526	30	50	HHEA	
COc1ccc([C@H](C#N)N2CCN(C(=O)c3cc4ccccc4cc3OC)CC2)cc1	1875390599	WOGADSQICJZEQR-QHCPKHFHSA-N	415.493	3.880	30	50	HHEA	
COc1cccc(C(=O)[C@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)cc3)C2)c1	11774020	WENGPTDSZYIVHT-NRFANRHFSA-N	405.494	3.553	30	50	HHEA	
C=CCCS(=O)(=O)N(Cc1ccccn1)[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1	170611316	AKTZTLHYRMSSSB-LJQANCHMSA-N	423.579	3.579	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(O)c(OC)c(OC)c1	627104	CFVJECNPTPKARE-LJQANCHMSA-N	415.486	3.577	30	50	HHEA	
O=C(CSc1nccc(C(F)(F)F)n1)Nc1c(F)c(F)c(F)c(F)c1F	2731318	RGSGYDTVVXMAQI-UHFFFAOYSA-N	403.254	3.922	30	50	HHEA	
CCc1c(C#N)c(N)nc2sc(C(=O)Nc3ccc(Br)cc3)c(N)c12	13018468	XGXZHZHULLHQCW-UHFFFAOYSA-N	416.304	3.910	30	50	HHEA	
C=CCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)[C@H]1CCS(=O)(=O)C1	15063361	OFMRPQNMPDZGTE-INIZCTEOSA-N	414.449	3.844	30	50	HHEA	
CCn1cc([C@H]2C(C(=O)c3cccs3)=C(C(F)(F)F)Nc3ncnn32)c(C)n1	20606580	BMEVEZVIWRAICK-ZDUSSCGKSA-N	408.409	3.579	30	50	HHEA	
COc1ccccc1C/N=C(/O)CN1C[C@H]2CCC[C@@]2(c2nc(CC3CC3)no2)C1	328605010	LXCKUYXJWVOFSY-WZONZLPQSA-N	410.518	3.541	30	50	HHEA	
C=CCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(OC)cc2)c1	334156942	LRMIXJMNTHBAGM-UHFFFAOYSA-O	422.490	3.534	30	50	HHEA	
Cc1ccc(C(=O)O)cc1C(=O)/C=C/c1ccc(OCC(=O)O)c(Br)c1	1776003937	FUPOQUDYIYIUGX-ZZXKWVIFSA-N	419.227	3.815	30	50	HHEA	
Cn1ncc(C#N)c1NC(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1	2887003	UUEPGQQVZMCJFG-UHFFFAOYSA-N	419.448	3.921	30	50	HHEA	
C[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccccc2)C1	245257202	WWWHUAIJESDEEB-UZLBHIALSA-N	406.511	3.905	30	50	HHEA	
C[C@@H](CNc1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N)N1CCOCC1	1857799768	ACOSTXWZVIJRER-SFHVURJKSA-N	418.497	3.925	30	50	HHEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccc(O)nc2C(C)C)C1	2100473369	KJZVGSMKXUITQW-QGZVFWFLSA-N	409.486	3.722	30	50	HHEA	
CC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2[C@H]1c1ccc(Br)cc1	5020240	OEXKLBJDXMKPJD-LBPRGKRZSA-N	406.305	3.612	30	50	HHEA	
CN1C(=O)[C@H](NC(=O)Nc2ccc(C#N)cc2)N=C(c2ccccc2)c2ccccc21	169621116	YZCOOHWDLNDQDA-QFIPXVFZSA-N	409.449	3.520	30	50	HHEA	
N#Cc1ccccc1COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1	239174194	PMMUZWPMXGIBDA-FMWSTDPOSA-N	423.472	3.524	30	50	HHEA	
C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N\N=C/c1ccccc1OC	5048124	SSDXNXKFOMOXIA-RZJLBIAHSA-N	409.511	3.766	30	50	HHEA	
CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC#CCCCNS(C)(=O)=O)cc1OC2(C)C	7992837	DJTGGIYZQHHLGJ-RTBURBONSA-N	417.571	3.878	30	50	HHEA	in-vitro
CC1(C)C[C@@]1(C#N)NC(=O)c1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1	484916150	ZIKPOSHYDLWSGS-HNNXBMFYSA-N	410.314	3.991	30	50	HHEA	
O=S(=O)(N/N=C\c1c[nH]nc1-c1ccc(F)cc1)c1cc(Cl)ccc1Cl	32575550	CTZSHZHYZHAEQW-NKVSQWTQSA-N	413.261	3.835	30	50	HHEA	
CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(C)cc1	43190628	SRPKKFRPHRIRHC-SRZZPIQSSA-N	420.332	3.795	30	50	HHEA	
COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cccc(OC(F)F)c1	218264036	HBBGEPGVWBLMIW-OAHLLOKOSA-N	402.349	3.826	30	50	HHEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC(=O)O)cc1)Nc1ccccc1-2	2073788	GDKFPKHRDITRTP-IBGZPJMESA-N	422.466	3.783	30	50	HHEA	
C=CCNc1cc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)ccc1[N+](=O)[O-]	4688211	YULDXYHAXIEEOT-UHFFFAOYSA-N	400.866	3.809	30	50	HHEA	
O=C(CCC1CCN(Cc2ccccc2C#Cc2ccccc2)CC1)N1CCOCC1	12072869	XKTQEESKPGRMSQ-UHFFFAOYSA-N	416.565	3.937	30	50	HHEA	
C=CCNC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccc(Br)cc1	16115750	RWQZEBUQTJFMBN-QGOAFFKASA-N	415.287	3.531	30	50	HHEA	
Cc1ccc([C@@H](NC(=O)c2cccc(CC#N)c2)c2cccc(S(C)(=O)=O)c2)cc1	464363476	KKYACKXUGWJAEV-HSZRJFAPSA-N	418.518	3.984	30	50	HHEA	
C=CCc1cc(OC)ccc1OC[C@H](O)CN1CCN(c2cccc(Cl)c2)CC1	20109730	VBAYAUJHYYTFOC-OAQYLSRUSA-N	416.949	3.639	30	50	HHEA	
C#CCCC1(CCC(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CCCC[C@@H]23)N=N1	2325895061	XRRLNFOMYQYXMO-FGTMMUONSA-N	402.539	3.884	30	50	HHEA	
C[C@H]1CCc2c(sc3ncn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c23)C1	935809	WTJREGJTHBEYHZ-NSHDSACASA-N	424.551	3.643	30	50	HHEA	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(F)cc2)c2cc(Br)ccc21	1115595	XPZLZIXQNKPXLT-IBGZPJMESA-N	404.235	3.581	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(CC)cc1	4718083	VRPNFHHVMIRFPQ-HOIFWPIMSA-N	407.466	3.636	30	50	HHEA	
Cc1cc(C)nc(N/C(=N\C(=N)NC(=O)c2ccccc2)Nc2ccc(Cl)cc2)n1	9334533	MTMRQYGTZSHNSY-UHFFFAOYSA-N	421.892	3.992	30	50	HHEA	
N#Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(F)c1	12860780	NHGDFKBTFXQYQY-UHFFFAOYSA-N	422.338	3.587	30	50	HHEA	
COc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(OC)c1OC	19773321	DENBUVCOXKNEHV-OEAKJJBVSA-N	403.910	3.518	30	50	HHEA	
N#CC1(c2ccccc2)CCN([C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1	1109933	XRHFGSGVINGQGL-LJQANCHMSA-N	411.864	3.668	30	50	HHEA	
CN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@@H]1CCCN(Cc2ccccc2F)C1	12464100	KDXAVSNSNMLCRO-JOCHJYFZSA-N	408.517	3.685	30	50	HHEA	
N/C(=N\OC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1	13957818	GLXPZNYYEJUYKW-UHFFFAOYSA-N	418.620	3.798	30	50	HHEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Br)c(OC)c1	1478466	ZWCCJOFYGDFMIH-VXLYETTFSA-N	419.304	3.896	30	50	HHEA	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)c1ccco1	5102118	MFVDDNNUVFKGSZ-URMYYVDKSA-N	404.879	3.582	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc2c(c1)OCO2	12385053	PTSGEBKUSHICCU-DRAMBROLSA-N	406.438	3.646	30	50	HHEA	
COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc2c1OCCO2	217774750	BHHIWQANUDTQNG-CQSZACIVSA-N	408.406	3.776	30	50	HHEA	biogenic
CC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@]1(NC(=O)C1CCCCC1)C(F)(F)F	5050261	VEJOLKHBIWOGES-IBGZPJMESA-N	400.441	3.632	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(N(C)C)cc2)cc1	13004949	MUJZGEYLZGDXHP-OAQYLSRUSA-N	422.481	3.504	30	50	HHEA	
COc1cc(N/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)c(OC)cc1Cl	71769442	GGWBAUUUYYDSKZ-UHFFFAOYSA-N	405.259	3.725	30	50	HHEA	
O=C1/C(=N\Nc2cccc(O)c2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	100506203	DOYXOPKIPGVVER-ATJXCDBQSA-N	401.382	3.519	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCC[C@H](NC(=O)c3ccc4ccccc4c3)C2)N=N1	2325894635	DZIWOLBSJFCCTM-NRFANRHFSA-N	402.498	3.916	30	50	HHEA	
C=CCN1C(=O)[C@](O)([C@@H]2CCc3ccccc3C2=O)c2cc(Br)ccc21	1066379	XVCHEWVBNQZVMA-IERDGZPVSA-N	412.283	3.615	30	50	HHEA	
COc1ccccc1N1CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1	1221141	MKQFOIISYATFRG-UHFFFAOYSA-N	418.537	3.704	30	50	HHEA	
COc1ccc(-c2cc(-c3cccs3)nc(SCC(N)=O)c2C#N)cc1OC	2056352	JLMCALFWLFCQPT-UHFFFAOYSA-N	411.508	3.943	30	50	HHEA	
C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccco2)n1C	12279655	JKPLDVZYQCSSEU-HNNXBMFYSA-N	402.907	3.967	30	50	HHEA	
COc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1OC	12417615	SMSXCNSRDBBQBP-XXFAHNHDSA-N	408.380	3.582	30	50	HHEA	
C=CCCC(=O)N(Cc1ccc(OC)c(OCC2(C)COC2)c1)C[C@H]1CCCO1	12279657	WZTXBRYEQNTRPN-LJQANCHMSA-N	403.519	3.584	30	50	HHEA	
O=C(C#Cc1ccccc1)N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1	55167228	VQSKVOMVSVHBHC-QHCPKHFHSA-N	407.945	3.505	30	50	HHEA	
CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)c1ccc(C(F)(F)F)nc1)CC2	328606158	QPEOCKICIVCVLJ-GFCCVEGCSA-N	409.412	3.577	30	50	HHEA	
O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1	19774718	VFYKYEAYIRNZDF-UHFFFAOYSA-N	402.538	3.691	30	50	HHEA	
N#Cc1cccnc1NCc1cccc(C(=O)N[C@@H]2c3ccccc3CC[C@H]2CO)c1	170611723	VWFWXZRKTPIDAS-GMAHTHKFSA-N	412.493	3.591	30	50	HHEA	
COc1cc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2)cc(OC)c1OC	252429483	UGLBFQKZCSJVNN-UHFFFAOYSA-N	404.879	3.795	30	50	HHEA	
C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1	2868775	QGQVABLGPDTPBQ-MRXNPFEDSA-N	406.511	3.930	30	50	HHEA	
C=CCC(O)(CC=C)CNCc1ccccc1OC[C@H](O)CN(C)C1CCCCC1	12020334	KSTNGLZDSDDAAK-HSZRJFAPSA-N	416.606	3.664	30	50	HHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1C	19928745	PWATYHDCLDEJHB-JOCHJYFZSA-N	420.509	3.700	30	50	HHEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1	2501505	ZTDDRTJILKTRFB-UTKZUKDTSA-N	411.498	3.718	30	50	HHEA	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(Br)c2)cc1	8566159	YHJCVNLDTZDQRV-KRWDZBQOSA-N	402.244	3.947	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C)s1	4766990	VMUJPIKXVDBYJJ-XNPNBVRTSA-N	417.527	3.621	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Br)c1	9123730	QPUCFVJQKORGKJ-MRXNPFEDSA-N	420.259	3.657	30	50	HHEA	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)ccc1O	13118861	FORQNMJDOADJNA-HXUWFJFHSA-N	402.406	3.579	30	50	HHEA	
N#CCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1	16425972	RAIPJURYICUHQD-UHFFFAOYSA-N	423.469	3.726	30	50	HHEA	
N#Cc1c(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c(C#N)c1-c1cccs1	20406631	XTLVINONLRCJCA-UHFFFAOYSA-N	420.475	3.839	30	50	HHEA	
CCCOc1ccc(/C=N/N2[C@@H](c3cccc(OC(C)C)c3)NN[C@H]2S)cc1	25760210	QMVXGVUETPCMCR-VCZWFDIMSA-N	400.548	3.919	30	50	HHEA	
CCOc1cc(/C=N\Nc2cccc(C(=O)O)c2)c(Br)cc1OC(C)=O	32465122	YMQDYRCPGWUMPW-JMIUGGIZSA-N	421.247	3.917	30	50	HHEA	
O=C(O)c1cccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc(F)cc2)c1	2050025133	VKZYDVFNKGDSIK-QQTULTPQSA-N	402.385	3.743	30	50	HHEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccc(Br)cc2)cc1OC	2380002	UXTKCRNKPNALDW-VXLYETTFSA-N	419.304	3.896	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2	6460174	IDQBXJNYKVVBBH-LJQANCHMSA-N	423.446	3.891	30	50	HHEA	
C=CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1cccc(C)c1	12217483	AWYTVMMCABREHP-UHFFFAOYSA-N	422.510	3.724	30	50	HHEA	
CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@H]1CCCN(C2Cc3ccccc3C2)C1	12704463	GIHZRZVDUBPPDP-DEOSSOPVSA-N	416.565	3.513	30	50	HHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1	35403794	RDLJZNUMTRHEIM-IPSOFBGUSA-N	415.486	3.543	30	50	HHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(O)c(OC)c(OC)c1	100741717	CFVJECNPTPKARE-IBGZPJMESA-N	415.486	3.577	30	50	HHEA	
CC[C@H](CC#N)NC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2)c(F)cc1C	225521642	SZKAZJTVTKJDBT-CQSZACIVSA-N	404.467	3.749	30	50	HHEA	
N#Cc1nc(O)n(-c2ccc(OC(F)(F)F)cc2)c(=N)c1N=Cc1ccc(F)cc1	253534434	VUYYJYJLQKPYKP-UHFFFAOYSA-N	417.322	3.717	30	50	HHEA	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ncnn32)cc1OC	4435849	AKJYLAOIZQAJAQ-OPAMFIHVSA-N	402.454	3.711	30	50	HHEA	
O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccccc2F)CC1	5047974	NZUWFQOCDSQUKS-UHFFFAOYSA-N	406.501	3.835	30	50	HHEA	
O=C(COC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1)NCC#Cc1ccccc1	1875353132	KNHQHENNNSTXLE-UHFFFAOYSA-N	409.445	3.555	30	50	HHEA	
COc1ccccc1/C=C1\SC(Nc2ccccc2)=C(C(=O)N2CCCO2)C1=O	2080318063	YRKLSBPPDVUYKG-JXAWBTAJSA-N	408.479	3.840	30	50	HHEA	
C#CCCC1(CCC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)cc2)N=N1	2325894832	SBMSSRTZCVSADK-UHFFFAOYSA-N	418.497	3.962	30	50	HHEA	
C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1cccc(OC)c1	4736507	FZNACQVOLOCPTO-LBPRGKRZSA-N	401.517	3.716	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(CC)cc1	14943964	VRPNFHHVMIRFPQ-YVHKJVDXSA-N	407.466	3.636	30	50	HHEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	71770095	BGVRILOUXVWXFN-UBVKQBANSA-N	416.558	3.874	30	50	HHEA	
C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccccc1OC	4736365	ZJCFLIVUDFXCDD-GFCCVEGCSA-N	401.517	3.716	30	50	HHEA	
C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N([C@H](C)CC)C1=O	6168154	OEEGPNSVXGLNLM-NWFCWYBLSA-N	414.556	3.601	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccco1	8955588	JXRCHYYJGLQYQX-UHFFFAOYSA-N	424.511	3.973	30	50	HHEA	
CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772491992	WREGFCMXQZDLER-YQJKAQBDSA-N	402.531	3.772	30	50	HHEA	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)c1	5445650	MRJIWRSNBHPXAQ-OAQYLSRUSA-N	416.433	3.882	30	50	HHEA	
COc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(Br)cc3)S2)cc1	18209045	CRBSQWNFRXNHMX-YODDIOPGSA-N	418.316	3.622	30	50	HHEA	
CC1=CC[C@@H]2[C@H](C1)c1c(O)cc(CC#CCCCNS(C)(=O)=O)cc1OC2(C)C	103978693	DJTGGIYZQHHLGJ-RBUKOAKNSA-N	417.571	3.878	30	50	HHEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(OC)cc2OC)c1	5408627	BXJKXOPMEIGXCO-CIAFOILYSA-N	414.487	3.914	30	50	HHEA	
COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC	19639760	ZBVOSRVUYAZOQL-HXUWFJFHSA-N	415.486	3.632	30	50	HHEA	
COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C	73139990	BKQZKTRCUAWRHT-ZGNGNRKCSA-N	405.470	3.921	30	50	HHEA	in-vitro
Cn1ccnc1[C@H](OC(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	169974932	WHYZYTVZVGORGD-QGZVFWFLSA-N	414.311	3.760	30	50	HHEA	
C=C(C)Cn1c(Cc2ccccn2)nnc1N1CCO[C@@H](c2ccc(F)cc2F)C1	242284608	YIBTVJACALACJR-HXUWFJFHSA-N	411.456	3.696	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C)cc1	4766218	UIAZTPBQJGAPJM-HEFCMCLBSA-N	411.498	3.560	30	50	HHEA	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(Cl)cc1Cl	5155539	LBSPPJVLEFOIJG-ZDUSSCGKSA-N	406.269	3.571	30	50	HHEA	
CC#CCN(Cc1ccco1)C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1	11717956	NUDUKYVLZSMEEN-UHFFFAOYSA-N	420.509	3.725	30	50	HHEA	
O=C(C[C@@H]1S/C(=N\N=C\c2ccccc2)NC1=O)Nc1ccccc1C(F)(F)F	14134964	LYXOJXJGIJAVQQ-QCXKMSLLSA-N	420.416	3.656	30	50	HHEA	
CC1=CC(C)(C)N2C(=O)/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3cccc1c32	1740816725	QRGDGJKZGTWQLJ-OQKWZONESA-N	407.386	3.861	30	50	HHEA	
Cc1ccc(S(=O)(=O)OC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1	34239276	RQWPOWPOCHOWOX-SFHVURJKSA-N	405.516	3.836	30	50	HHEA	
Cc1n[nH]c(C)c1N=C(O)CN1C[C@H]2CCC[C@@]2(c2nc(-c3ccccc3)no2)C1	328604290	JGMZEAJXTRZFIL-VGOFRKELSA-N	406.490	3.718	30	50	HHEA	
O=C(N[C@@H](c1ccc(OC(F)F)cc1)C(F)(F)F)C(F)(F)C1(O)CCCC1	803091311	HLNFLBVFGLGDSJ-NSHDSACASA-N	403.294	3.948	30	50	HHEA	
COc1ccc(CCC(=O)N2CCC[C@H](COc3ccc(C#N)cc3OC)C2)cc1O	1857736385	RPORRIQDLXNZMJ-IBGZPJMESA-N	424.497	3.531	30	50	HHEA	
COc1cccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC	1429624	HZIUUBCXQAFSCC-HKUYNNGSSA-N	420.509	3.897	30	50	HHEA	
COc1cc(/C=C2\N=C(SC)SC2=O)cc(I)c1OC	2597285	CUTNTQFMSBPNGS-UITAMQMPSA-N	421.281	3.642	30	50	HHEA	
Cc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)cc3)n3ccccc23)sn1	3991642	IZZYUABKZYIINT-UHFFFAOYSA-N	400.463	3.988	30	50	HHEA	in-man
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1	4916230	FJNXYAOKDQVHDD-DNVCBOLYSA-N	407.466	3.717	30	50	HHEA	
COc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@H](C)CC4)C2=O)cc1	778169	WCECIMGLNDZTIE-BFUOFWGJSA-N	407.495	3.511	30	50	HHEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCCc1cccs1)C2	14542305	XXLARGSAFGUNJA-SFHVURJKSA-N	412.603	3.836	30	50	HHEA	
CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1	2088590	RNNUJNUKONIUHJ-QFIPXVFZSA-N	412.530	3.689	30	50	HHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)s1	4766981	VMUJPIKXVDBYJJ-UTLVKMTRSA-N	417.527	3.621	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1OC	4987344	LEELOHNCMSMVFA-WBVHZDCISA-N	407.466	3.717	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1OC	6839589	KOPBFJYXCKCAJP-JOCHJYFZSA-N	419.481	3.705	30	50	HHEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Cl)cc2)s1	13570898	VDQYRVSNSLXGDO-CQSZACIVSA-N	401.831	3.876	30	50	HHEA	
Cc1ccc(C(=O)c2c(NC(=O)[C@@H](C)Oc3ccccc3C#N)nc3n2CCC3)cc1	170602893	RSOWAPLDFDRJIV-MRXNPFEDSA-N	414.465	3.646	30	50	HHEA	
CNC(=O)C[C@@H]1S/C(=N\c2ccccc2OC)N([C@H]2CCc3cc(C)ccc32)C1=O	1875255638	BPIFCGAUASEJJY-PFKXHYLTSA-N	423.538	3.759	30	50	HHEA	
C=CCNc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-]	4687614	XWGIOVJLHAEWKG-UHFFFAOYSA-N	400.866	3.809	30	50	HHEA	
COC(=O)CC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N	803858	KFXXLZDGBCDODH-UHFFFAOYSA-N	400.403	3.925	30	50	HHEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3sccc3Cl)CC2)C1=O	14887406	JZTXEZBLYNORNM-LJQANCHMSA-N	409.939	3.530	30	50	HHEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)c1	17092993	FPSVFQFHJWDZKO-KSSFIOAISA-N	422.437	3.616	30	50	HHEA	
C#CCCC1(CCC(=O)N2CCC[C@H]3[C@H]2[C@H]2CC[C@H]3N2C(=O)OC(C)(C)C)N=N1	2325895031	PPHGDIULNPGARV-MTNOOBJLSA-N	400.523	3.731	30	50	HHEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1	2501868	NCHLKERMDMBWOV-KRWDZBQOSA-N	423.450	3.787	30	50	HHEA	
Cc1c(C#N)c(NC(=O)CN[C@@]23CCCC[C@H]2OCC3)n(-c2ccc(F)cc2)c1C	2325879663	CPHFIOYDEUBABC-NFBKMPQASA-N	410.493	3.735	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc([N+](=O)[O-])cc1	2835502	NVTLYPSEOSQCEY-UHFFFAOYSA-N	413.434	3.909	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br	2981074	IALMYWZDHJIASW-GOSISDBHSA-N	420.303	3.607	30	50	HHEA	
COc1ccccc1/C=N/N=C1/NC(=O)[C@H](Cc2ccc(Br)cc2)S1	18209050	GPARCQKSMNKFBX-YODDIOPGSA-N	418.316	3.622	30	50	HHEA	
COc1cc(F)cc2sc(N=C(O)[C@@H]3COCCN3C(=O)OC(C)(C)C)nc12	328594069	NMULXKLYPOPNRF-NSHDSACASA-N	411.455	3.668	30	50	HHEA	
CCCn1ccnc1C(F)(F)C(=O)N1CSC[C@@H]1C(O)=Nc1cccc(F)c1	328594515	PSWUOMQBUQLENB-CQSZACIVSA-N	412.437	3.714	30	50	HHEA	
CC1=C/C(=N\N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)CC(C)(C)C1	15746726	MVGNAKQRMLHXJX-ANDSAHIGSA-N	402.495	3.864	30	50	HHEA	
COC(=O)COc1cccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)c1	217857507	ZPGNNOSVVNXVGO-MRXNPFEDSA-N	408.406	3.548	30	50	HHEA	biogenic
CN(C)N1C(=O)C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C1C[C@H](c1ccccc1)CC2=O	1429709	XVDKCIXFWXDYJZ-HKUYNNGSSA-N	405.454	3.788	30	50	HHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1cccnc1	17720436	MOSOVGGUQMHJNF-OAQYLSRUSA-N	424.497	3.792	30	50	HHEA	
COc1ccc(Cl)cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)o1	245226584	FCKNAXNOFQGRPP-MBGGJVLNSA-N	422.868	3.996	30	50	HHEA	
COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@H](C)c2ccc(C)c([N+](=O)[O-])c2)cn1	328606213	QTATYAKABLBNFJ-DKSSEZFCSA-N	402.451	3.541	30	50	HHEA	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCCOc1ccccc1	2868249	FFWYNLYIVYNXND-UHFFFAOYSA-N	412.490	3.704	30	50	HHEA	
C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S1)c1ccccc1	5101430	LTMQMNMXUDCGHS-PLVXZXGYSA-N	410.455	3.566	30	50	HHEA	
Cc1cc(C)c(S(=O)(=O)N/N=C/c2c[nH]nc2-c2ccc(Cl)cc2)c(C)c1	17082577	VYTPYXQPBLIWDW-SSDVNMTOSA-N	402.907	3.968	30	50	HHEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	17950037	IIXUZCQCXQMGAA-FQEVSTJZSA-N	415.405	3.768	30	50	HHEA	
C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O	1149727	MLPXYMPXWYOWKV-CPNJWEJPSA-N	406.463	3.682	30	50	HHEA	
CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2	5884002	WATIDLPBAMAGSL-INIZCTEOSA-N	411.483	3.565	30	50	HHEA	
CN1N=C(C(C)(C)C)[C@H]([C@@H](c2ccc(C#N)cc2)[C@H]2C(=O)N(C)N=C2C(C)(C)C)C1=O	245239939	HKCSVHGSJHIUFV-BCDXTJNWSA-N	421.545	3.622	30	50	HHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(OC)c1	20135140	UUZARQFXWOUYMO-LJQANCHMSA-N	414.527	3.677	30	50	HHEA	
COc1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(Br)cc2)cc1	5062230	GMODKEHPDRIRNK-QGZVFWFLSA-N	402.244	3.947	30	50	HHEA	
N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	226829212	KJIUIWMPLJPAED-BHDDXSALSA-N	413.408	3.748	30	50	HHEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1	5885849	GJWMBQNTKLZFKV-QGZVFWFLSA-N	407.451	3.638	30	50	HHEA	
Cc1sc(Br)nc1/C(O)=N/C[C@H](c1ccccc1)N1CCOCC1	328595976	MGIFXAUPTMLUCX-CQSZACIVSA-N	410.337	3.592	30	50	HHEA	
C[C@H](CCNc1nc(C(F)(F)F)ccc1C#N)NC(=O)C(F)(F)c1cncs1	1875337482	WCBGHWARVWRXKR-SECBINFHSA-N	419.379	3.527	30	50	HHEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(O)c(OC)c1	797807	SZTVHLWNMURXND-KRWDZBQOSA-N	411.841	3.796	30	50	HHEA	
CCCN1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1	19300465	BDHNDBUMWWYHMO-GCBPPVMSSA-N	405.450	3.906	30	50	HHEA	
COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)o2)ccc1Cl	100528927	PVISJDAFMKJJTQ-BGPPMFLDSA-N	424.840	3.528	30	50	HHEA	
C#CCCC1(CCNC(=O)CCC(=O)NC(c2ccccc2)c2ccccc2)N=N1	2325893605	IXOFDQUYSAHITP-UHFFFAOYSA-N	402.498	3.754	30	50	HHEA	
C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](N(C)Cc1cccc3ccccc13)C2	14754280	NXHIKQOXDSTLKF-HXUWFJFHSA-N	402.542	3.913	30	50	HHEA	
COc1cc(C#N)ccc1S(=O)(=O)N[C@@H]1CCCc2cc(OC(F)F)ccc21	463695254	IEDHVIWDYSTSNO-MRXNPFEDSA-N	408.426	3.524	30	50	HHEA	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1	1073863	ZJIVOAMZVOPBAG-CQSZACIVSA-N	406.276	3.549	30	50	HHEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1	5094357	OFWFDDYGUPPEAZ-QFIPXVFZSA-N	419.481	3.705	30	50	HHEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CCC3)cc1	4043949	UONRHNUVZSPURY-JOCHJYFZSA-N	412.530	3.690	30	50	HHEA	
Cc1cc2nc3c(C#N)cc4cc([N+](=O)[O-])c(N5CCOCC5)cc4n3c2cc1C	4709244	ZPGHUFYUOWXOAX-UHFFFAOYSA-N	401.426	3.874	30	50	HHEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1	8739501	TWMKBOJNDJIMFO-OAQYLSRUSA-N	408.498	3.534	30	50	HHEA	
COc1ccccc1CCN1CCC[C@H](CN(C)Cc2ccc(C#CCCO)cc2)C1	14964839	AUFJYPOUMIDWPF-RUZDIDTESA-N	420.597	3.816	30	50	HHEA	
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3c(C)cccc3CC)c2C)C(=O)NC1=S	15012812	GBWWBQJNTBLXBR-UYRXBGFRSA-N	407.539	3.778	30	50	HHEA	
N#Cc1ccc(N2CCC[C@@H](NS(=O)(=O)C3=Cc4ccccc4CC3)C2)c(F)c1	170623507	CYYWHCMXAKCRES-LJQANCHMSA-N	411.502	3.573	30	50	HHEA	
COc1cc(Br)cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1O	1772493200	TWPIHIJADMWGLL-WDZFZDKYSA-N	404.172	3.534	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(F)cc1	4717922	QYLGFGXBFNFZNH-SPEDKVCISA-N	407.441	3.619	30	50	HHEA	
COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1Cc1cccnc1	5445807	LCHZXOAUQVGWJW-NRFANRHFSA-N	400.434	3.869	30	50	HHEA	biogenic
COc1cc(OC)c(/C=N/n2c(-c3ccccc3OC)n[nH]c2=S)c(OC)c1	6166193	SZYFGGHMYSNWES-RGVLZGJSSA-N	400.460	3.524	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cccnc1	9304421	KZQAWINDJJKMQI-UHFFFAOYSA-N	408.512	3.867	30	50	HHEA	
C=CCOc1ccccc1/C=c1\sc2nc(-c3ccc(OCCC)cc3)nn2c1=O	2533405	JGVOXXFQVLVNDL-HKWRFOASSA-N	419.506	3.719	30	50	HHEA	
COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)c(OC)c2)cc1	3372188	WPPJEUYELFOJND-UHFFFAOYSA-N	406.442	3.742	30	50	HHEA	
COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	4915157	NBOUQYDCZNBVAU-WMZOPIPTSA-N	407.466	3.717	30	50	HHEA	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)S1)C(C)C	5563157	XMOOASVKWYVCOB-UWPAOYMWSA-N	401.319	3.942	30	50	HHEA	
C#CCOc1ccc(Br)cc1C(=O)/N=C(\N)NC1CCCCCCC1	71775208	NKYQXAQIKWOXBZ-UHFFFAOYSA-N	406.324	3.619	30	50	HHEA	
COc1ccc(C=NN2CCN(c3ccccn3)CC2)cc1OCc1ccccc1	244742127	OCGGKTXWDVQFMT-UHFFFAOYSA-N	402.498	3.825	30	50	HHEA	
C=CCn1cc(CNC[C@@H]2C[C@](C)(CO)N(CC)[C@@H]2c2ccc(Cl)cc2)c(C)n1	248016813	KNSAWVUPPYMXSV-WWPVKYPJSA-N	416.997	3.955	30	50	HHEA	
Cc1cc(C)nc(NC(=NCc2ccc3c(c2)OCO3)NC(=O)Nc2ccccc2)n1	4210355	YGCYDRPZSUFGPZ-UHFFFAOYSA-N	418.457	3.612	30	50	HHEA	aggregator
C=CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc([N+](=O)[O-])cc1	5041352	ZYJBHCMYNMCYED-OAHLLOKOSA-N	410.455	3.521	30	50	HHEA	
C=C(C)CC[C@H](C)N1CCC(Oc2cccc(C(=O)N(C)CCN(C)C)c2)CC1	11818559	HQKCQGKTVLTNOO-FQEVSTJZSA-N	401.595	3.908	30	50	HHEA	
CCOC(=O)c1cnc(C)c(/C(O)=N/Cc2nc3cc(Br)ccc3o2)c1	328591837	SMDRKNBGIRTYIR-UHFFFAOYSA-N	418.247	3.975	30	50	HHEA	
CCOc1cc(C#N)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC	4619089	CIVSBOOZUWORMV-UHFFFAOYSA-N	400.431	3.634	30	50	HHEA	
CCc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C	4916042	IGWUDWXTFFAUMN-WXVFVKJXSA-N	412.471	3.747	30	50	HHEA	
Cc1nc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(C#N)c(C)c1Cl	6668706	PVPXIDMMLBKUBG-UHFFFAOYSA-N	403.935	3.867	30	50	HHEA	
COc1cc(C=NN2CCN(c3ccccn3)CC2)ccc1OCc1ccccc1	1739816	XILOWLXOFRBKKY-UHFFFAOYSA-N	402.498	3.825	30	50	HHEA	
C=CCN(CC=C)C(=O)[C@H]1CCCN(C2CCN(C3Cc4ccccc4C3)CC2)C1	12744958	CSQSCMRWJXYBEE-QHCPKHFHSA-N	407.602	3.531	30	50	HHEA	
Cc1nc(/N=C(\O)CN2CCC(Cc3ccccc3)CC2)sc1C(=O)N(C)C	20343266	KVUWAZTYRRUGBN-UHFFFAOYSA-N	400.548	3.696	30	50	HHEA	
C=CCc1ccccc1C(=O)N1CC[C@H](CNC(=O)CCC(=O)c2cccs2)C1	2325826302	XGRUAAPONVVAOU-QGZVFWFLSA-N	410.539	3.718	30	50	HHEA	
COc1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(Br)cc2)cc1	4870270	GMODKEHPDRIRNK-KRWDZBQOSA-N	402.244	3.947	30	50	HHEA	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccnc3)ccc2O1	5931745	PLEJOFOVDWGRHB-SZNDQCEHSA-N	416.433	3.777	30	50	HHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccn1	19770354	GKQUJKLEIAAPMA-KOSHJBKYSA-N	418.493	3.633	30	50	HHEA	
C[C@H](OC(=O)c1cnn(C)c1C#N)C(=O)Nc1ccccc1Sc1ccccc1	1875262605	FALHHQKGEPSRFH-AWEZNQCLSA-N	406.467	3.627	30	50	HHEA	
C=CCOc1c(Br)cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC	4820944	LOVJFBDHGZOHAQ-INIZCTEOSA-N	409.280	3.630	30	50	HHEA	
N#Cc1c(NC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)sc2c1CCCC2	4866501	UWBNXMXXCBBASR-UHFFFAOYSA-N	415.474	3.886	30	50	HHEA	
C#CCN(Cc1cccc(OC[C@H](O)CN(C)C2CCCCC2)c1)Cc1ccco1	12195537	OVZAGOZDPROEIS-HSZRJFAPSA-N	410.558	3.919	30	50	HHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1	17146945	KCJNCXYLDXVKQF-OAQYLSRUSA-N	419.456	3.999	30	50	HHEA	
COc1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1COc1ccccc1C	32573531	DWDBZUGZAIZJNN-HAHDFKILSA-N	410.495	3.895	30	50	HHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1cccc(Cl)c1	1432347	RMXZRUKMPOTRDY-SIFCLUCFSA-N	413.857	3.727	30	50	HHEA	
COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1	4915229	FMTYPUJNVVCXDJ-AEFFLSMTSA-N	407.466	3.717	30	50	HHEA	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)ccc1O	5445620	QCDYLNIOAOLICA-HXUWFJFHSA-N	402.406	3.579	30	50	HHEA	
C[C@@H]1CO[P@@](=O)([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O1	5722255	VCSNHCRYVZGOAM-FBMBQALPSA-N	409.611	3.717	30	50	HHEA	
Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)c1Cl	1003179	HBPMZJFNPYAVHE-UHFFFAOYSA-N	407.952	3.711	30	50	HHEA	
O=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccc(Br)cc1	18173335	ZEWPLDFMKXVPPF-AWEZNQCLSA-N	404.289	3.697	30	50	HHEA	
C[C@H](CNc1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N)N1CCOCC1	1857799767	ACOSTXWZVIJRER-GOSISDBHSA-N	418.497	3.925	30	50	HHEA	
Cc1cc(C)nc(/N=C2\N=C(O)C[C@H](C(=O)O)N2c2ccc(Cl)cc2Cl)n1	1850673	XDHRFERYYONUNR-CYBMUJFWSA-N	408.245	3.708	30	50	HHEA	
C#CCCC1(CCNC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)N=N1	2325893526	BSTCVMLYMBZLOD-CQSZACIVSA-N	410.421	3.590	30	50	HHEA	
COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(Br)c1O	1473750	OQIQXIQSCZVSOJ-GIJQJNRQSA-N	405.277	3.967	30	50	HHEA	
C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1	2868774	QGQVABLGPDTPBQ-INIZCTEOSA-N	406.511	3.930	30	50	HHEA	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)c1	1124070	URRVFGBZEUAHED-QFIPXVFZSA-N	419.481	3.705	30	50	HHEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccncc1	4937575	UTYLKENFPGZRGU-UHFFFAOYSA-N	415.906	3.919	30	50	HHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1ccc(F)cc1	5596002	BHXYMFVSOQTFBC-FQEVSTJZSA-N	405.429	3.691	30	50	HHEA	
CC(=O)c1cc(C(=O)[C@@H](C#N)c2nc(O)c3c4c(sc3n2)CCCC4)c(C)nc1C	486965000	CDLGBKHDRGVYDW-MRXNPFEDSA-N	420.494	3.980	30	50	HHEA	
C#CCCC1(CCC(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CCCC[C@H]23)N=N1	2325895063	XRRLNFOMYQYXMO-KZNAEPCWSA-N	402.539	3.884	30	50	HHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1C	17180099	QULFXCSCDKOHJN-IBGZPJMESA-N	414.527	3.595	30	50	HHEA	
C=CCN(C(=O)Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	100166965	LTTPSVKYLBHXSR-SFHVURJKSA-N	413.861	3.701	30	50	HHEA	
COc1ccc(CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2Cl)cc1	170004309	ZSQGFQAJUUCJFO-UHFFFAOYSA-N	401.699	3.578	30	50	HHEA	
O=C1c2ccccc2C(=O)N1[C@H]1CCCC/C(=N\Nc2nc(O)c3ccccc3n2)C1	1875252324	QWLFUDKLMXCGOO-IXORVSQSSA-N	415.453	3.732	30	50	HHEA	
Cc1nc(N2CCc3c(C#N)cccc3C2)cc(N2CCc3c(C#N)cccc3C2)n1	2325744103	YQTNFSAGZAAWAC-UHFFFAOYSA-N	406.493	3.654	30	50	HHEA	
N#Cc1ccccc1C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1[C@H]2Cc1ccccc1	2356161955	QYBCKNSMSFAKMU-DPLHUUCSSA-N	409.489	3.763	30	50	HHEA