smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)c1cc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cs1	2744123	GWQWTVAFUAAKBB-DHRITJCHSA-N	401.535	5.638	50	50	HKGA	
N#C/C(=C\c1cccc2ccccc12)c1nc(-c2ccc(Cl)cc2Cl)cs1	5008890	SMCQWXRPOCFCSB-MHWRWJLKSA-N	407.325	7.334	50	50	HKGA	
COc1cc(/C=C(/C#N)c2ccc(Br)cc2)ccc1OCc1ccccc1	16214817	HIZZUWIWDSTBEP-MOSHPQCFSA-N	420.306	6.101	50	50	HKGA	
COc1ccc(OC)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	73278682	QJYONTQJLDCEAG-UHFFFAOYSA-N	413.477	5.198	50	50	HKGA	
CC1=C(C#N)[C@H](c2cccc(OCc3cccc(Cl)c3)c2)C2=C(CCCC2=O)N1	25584590	DNIXWYRFKADNQF-QHCPKHFHSA-N	404.897	5.410	50	50	HKGA	
N#C/C(=C/c1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2)cs1	4832834	MTOFMIJESHOQBE-ZROIWOOFSA-N	401.716	6.290	50	50	HKGA	
CCOc1ccccc1/C=C(\C#N)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	13027734	XKOYIOGALQAEMC-XQNSMLJCSA-N	408.526	6.940	50	50	HKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/C=C/c1ccccc1	102288580	GHJAFZKDUDHYBU-SIKIBLSGSA-N	413.606	5.619	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4C[C@H](Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	257349972	SYWKKZVGVXDAHI-QBGVDOCKSA-N	421.109	7.894	50	50	HKGA	
CCc1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	753660	YVSYNIBPCWPKOG-YADARESESA-N	402.925	5.788	50	50	HKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)cc2)cc1	2544378	RZXVUHBYYUKERC-OVVQPSECSA-N	416.521	5.517	50	50	HKGA	
COc1ccccc1/C=C/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12	2702260	UXRYYSWYVCQJLW-IWUXQYJBSA-N	407.473	5.339	50	50	HKGA	
COc1ccc(COC/C(C)=C\CC[C@@H](C)CCO[Si](C)(C)C(C)(C)C)cc1	1501069184	UIRFVEFIWXDPHL-PBMUUGLVSA-N	406.683	6.986	50	50	HKGA	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3C(=O)O)o2)cc1Cl	4859937	CBAROPJUJNLTLG-GXDHUFHOSA-N	406.825	5.152	50	50	HKGA	
COc1cc(-c2ccc(/C=C(\C#N)c3nc4cc(C)ccc4[nH]3)o2)c(OC)cc1Cl	15799334	ZFCYHQMAZGCSAD-NTEUORMPSA-N	419.868	5.866	50	50	HKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(N(CC)CC)cc1	102316858	RMVFUQPYYMYTPD-XTCLZLMSSA-N	401.639	6.684	50	50	HKGA	
CC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C=C1Br	169834783	VPPXMAJQSUKDDL-HOCLYGCPSA-N	407.541	6.450	50	50	HKGA	
C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12	245226992	VOSBNNBYIMQNBN-XNUPIMCSSA-N	403.501	5.105	50	50	HKGA	
FS(F)(F)(F)(F)c1cc(Br)cc(S(F)(F)(F)(F)F)c1	100042543	DGYQEZASMTZUGL-UHFFFAOYSA-N	409.108	7.764	50	50	HKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c1	3167193	SNYYOXGFKSYVHE-JVWAILMASA-N	416.521	5.227	50	50	HKGA	
C[C@H](NC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2F)cc1)c1ccccc1	8240077	JZBKONRIJOEKSS-LUJYGJGBSA-N	400.453	5.189	50	50	HKGA	
C[Si](C)(OC(c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F	169816719	MWWJOEPBXAPOCZ-UHFFFAOYSA-N	408.442	5.600	50	50	HKGA	
CCc1c(C)sc(N2C(C)=CC(C(F)(F)F)(C(F)(F)F)C(C#N)=C2N)c1C#N	721273	PQXKIVFRDGFWED-UHFFFAOYSA-N	420.382	5.019	50	50	HKGA	
COc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1	1192178	GCIZZVVIKIRXFA-JLHYYAGUSA-N	423.812	5.062	50	50	HKGA	
COc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)cc1	1191597	SRIASZIZFDCCKU-PXLXIMEGSA-N	413.521	5.772	50	50	HKGA	
Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(C(C)C)cc3)c3ccccc3n2)cc1	5753298	SMEBNECBYGNGCH-OGLMXYFKSA-N	407.517	6.098	50	50	HKGA	
N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)c1nc(-c2ccc(F)cc2)cs1	5014249	XPVVOJFFUZBKQN-RVDMUPIBSA-N	406.869	6.927	50	50	HKGA	
N#C/C(=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1nc2ccccc2[nH]1	4455868	ITANKXAAWRKXTL-QGOAFFKASA-N	408.892	6.283	50	50	HKGA	
COc1ccc2cc(/C=C(\C#N)c3nc(-c4ccccc4)cs3)c(Cl)nc2c1	4991469	NNVIILRUMNZVIR-LICLKQGHSA-N	403.894	6.084	50	50	HKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)[C@@H]1c1ccccc1Cl	16512237	FERWGGFKDLWRNV-QFIPXVFZSA-N	422.937	5.241	50	50	HKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)[C@@H]1c1ccccc1	16676338	CZLYBIWLXGSTIE-QFIPXVFZSA-N	422.937	5.241	50	50	HKGA	
Cc1cc(C)c2c3c(sc2n1)[C@@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O3	1429332	WDZNERBGWLUGRM-HNNXBMFYSA-N	402.306	5.438	50	50	HKGA	
C=CCOc1cccc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)c1	4360544	MHZDLNQYBPOVFI-WGOQTCKBSA-N	420.896	5.248	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC)c(OC)c1	102287704	SMDZIHTWKLEGDG-YYADALCUSA-N	418.622	6.635	50	50	HKGA	
COc1ccc(COC/C(C)=C/CC[C@@H](C)CCO[Si](C)(C)C(C)(C)C)cc1	169832320	UIRFVEFIWXDPHL-YUSOBQLHSA-N	406.683	6.986	50	50	HKGA	
CCOc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)c1	1195465	NFPZWZXCYCPWBP-FOWTUZBSSA-N	417.421	5.108	50	50	HKGA	
COc1cccc(-c2csc(/C(C#N)=C\Nc3cc(Cl)cc(Cl)c3)n2)c1	1199768	CVRRHPVHZWWORK-RAXLEYEMSA-N	402.306	6.102	50	50	HKGA	
Br[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1SS[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1Br	245309761	GDJQKRKZFGZASH-JWMVDTHQSA-N	412.256	5.492	50	50	HKGA	
COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCCl)c1	334162936	HOIZEZDWNKIWMY-XMMPIXPASA-N	416.908	5.628	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1Cl	752448	WBNPFEOONKHTDF-ORAYPTAESA-N	411.288	5.202	50	50	HKGA	
Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(C(=O)O)cc2)o1	1196801	KZUPGCQECURLFO-LFIBNONCSA-N	406.825	5.152	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)C(Cl)(Cl)[C@@H](Cl)[C@@]2(Cl)C1(Cl)Cl	100660229	WYWVVTLYTRGVAC-LMVFSUKVSA-N	404.162	5.613	50	50	HKGA	
CCCCn1cc(/C=C(\C#N)C(=O)Nc2ccccc2C(F)(F)F)c2ccccc21	17088830	JUYGQUTWPYYAKV-DTQAZKPQSA-N	411.427	6.006	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](Cl)CC[C@]4(C)[C@@H]3CC[C@@]12C	257350566	YLMOGCNVTMEHRU-TVXRGNGTSA-N	421.109	7.894	50	50	HKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc2ccccc2nc1Cl	4210345	YGTALAJTIMKOJX-MOSLJXCSSA-N	422.699	5.113	50	50	HKGA	
CSC1=C(C#N)[C@@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2C)=C(C)N1	841805	AUKKCWILOQMGBL-HXUWFJFHSA-N	409.942	5.346	50	50	HKGA	
Cc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(C)c([N+](=O)[O-])c3)c2C)c1	5059287	LKSGKAWFLTZYBX-NDENLUEZSA-N	414.465	5.165	50	50	HKGA	
Cc1ccccc1N1C(N)=C(C#N)C(C(F)(F)F)(C(F)(F)F)C2=C1CCCC2	221274980	MYHBNBVINHGSDT-UHFFFAOYSA-N	401.354	5.448	50	50	HKGA	
Cc1ccc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(Br)cc2)c(C)c1	6430939	ABUTXFQTSFBZJQ-LGMDPLHJSA-N	420.310	5.402	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccc2ccccc12	17729721	CXCHGPGEUSCNMG-NDZAJKAJSA-N	415.496	6.209	50	50	HKGA	
O=P(Cl)(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl	77273446	RHQSBXZVIMBYKW-UHFFFAOYSA-N	406.416	7.105	50	50	HKGA	in-vitro
N#C/C(=C/c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1)c1cccc(F)c1	16400887	GHALRJAUTUAAQH-OCKHKDLRSA-N	407.828	5.820	50	50	HKGA	
Cc1ccc2ccccc2c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100732257	FFAIUNWAPUEYCV-UHFFFAOYSA-N	417.512	6.642	50	50	HKGA	
CCc1cc(C(=O)N/N=C/c2cc(Br)ccc2OCCC(C)C)cs1	17093503	HBCIMZRIUNVPOS-SRZZPIQSSA-N	423.376	5.262	50	50	HKGA	
CCCCCCCCCCCCCCCCCCCC/C=C/[C@@H]1CC(=O)OC1=O	100019654	WYSMQSIDRZXTBU-MQAYTSPESA-N	406.651	8.064	50	50	HKGA	
CC(C)(C)C1=CC(=NNC(=O)c2cccc(Br)c2)C=C(C(C)(C)C)C1=O	3121618	UFHAOGBMDWXJCU-UHFFFAOYSA-N	417.347	5.063	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccccc2Cl)n[nH]1)c1ccc(-c2ccccc2)cc1	5126171	HFJGRLOGCPRERQ-WGOQTCKBSA-N	414.896	5.551	50	50	HKGA	
C/C(=N\NC(=O)c1csc2ccccc12)c1cccc(NC(=O)c2ccc(C)o2)c1	659755	ZTLYAEOSSGVKQF-MFKUBSTISA-N	417.490	5.209	50	50	HKGA	
C#CCOc1c(Br)cc(/C=C(/C#N)c2ccc(Cl)cc2)cc1OCC	16319804	FACFFLIJJWNWBN-YBEGLDIGSA-N	416.702	5.577	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@@H]([C@H](Cl)[C@@]4(Cl)O[C@@H]34)[C@@]1(Cl)C2(Cl)Cl	138070668	VWGNQYSIWFHEQU-IOKOQJQKSA-N	423.765	5.019	50	50	HKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@@]12C	253618468	OTVRYZXVVMZHHW-IQJYFGLXSA-N	405.110	8.635	50	50	HKGA	
CC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)c2C)cc1	15685867	KCFWHKMGKYGNKW-MOSHPQCFSA-N	417.896	5.496	50	50	HKGA	
CCOc1ccc(/C(C)=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1	2325809606	NPABDXNCPRHIJX-LGUFXXKBSA-N	402.494	5.127	50	50	HKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccc(Br)cc3)ccc21	2895102	YTJNUNNXEONVAQ-ZVHZXABRSA-N	420.310	5.341	50	50	HKGA	
CC(C)(C)[Si](C)(C)OCCCOCCN(Cc1ccccc1)Cc1ccccc1	1772768883	OMIZRKGKQQRSGV-UHFFFAOYSA-N	413.678	6.117	50	50	HKGA	
COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccc(C)c(Cl)c3)c2C)cc1	1196909	UZFRWJBCFUKPNY-XDHOZWIPSA-N	419.912	5.610	50	50	HKGA	
CC[C@H](C)Oc1c(Cl)cc(/C=C(/C#N)c2ccc(Br)cc2)cc1OC	16393704	SQUGLWYTSVQCFJ-LWLPBDFMSA-N	420.734	6.353	50	50	HKGA	
C[C@]12O[C@H]([C@@H]3CC=C[C@@H]31)[C@@]1(C)CCC3(SCCS3)[C@H]1C[C@@H]2Br	71786450	AACRIQULQTVIRD-SHXIOTAHSA-N	401.435	5.096	50	50	HKGA	
O=C(Cc1ccccc1)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4261278	PPYPLTNLYLGRIZ-OGLMXYFKSA-N	412.464	5.251	50	50	HKGA	
Cc1ccccc1NC(=O)/C(C#N)=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	5059104	MUKZEDOIKXMETP-UVTDQMKNSA-N	407.813	5.362	50	50	HKGA	
COc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	5671178	JFEKZJNTOQFPPP-CVKSISIWSA-N	415.880	5.328	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](Cl)CC[C@]4(C)[C@H]3CC[C@@]12C	257345458	LHVAJZMYZDQMQT-IXQAJTQVSA-N	407.126	8.715	50	50	HKGA	
N#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)o1)C(=O)Nc1ccc2ccccc2c1	2305228	SVWXQXKZCRQUNY-XSFVSMFZSA-N	408.413	5.344	50	50	HKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3c(Cl)cccc3Cl)cc2)cc1	2578295	GNDUYGRVKHDXGK-DHRITJCHSA-N	413.304	5.645	50	50	HKGA	
Cc1cccc([C@@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1	674225	GVZOYFFNXRGTJC-OAQYLSRUSA-N	423.438	5.319	50	50	HKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1	4662648	BCVLZWFOSZEDNP-UFFVCSGVSA-N	410.351	5.236	50	50	HKGA	
ClCc1ccc(C2=Nc3ccccc3C(c3ccccc3)(c3ccccc3)N2)cc1	253470894	HSRBDVMLPAVJJQ-UHFFFAOYSA-N	408.932	6.399	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl	752518	UZDJAIANBROCIG-RBZFPXEDSA-N	411.288	5.202	50	50	HKGA	
N#C/C(=C/c1cccc(Br)c1)c1nc2cc(C(F)(F)F)ccc2s1	33598860	JMIRSBLGBHLMOR-WDZFZDKYSA-N	409.230	6.142	50	50	HKGA	
C[C@H](Br)CN(C[C@@H](C)Br)c1ccc2c(c1)Cc1ccccc1-2	1678224	KXXFPDNKSPNSMV-OKILXGFUSA-N	423.192	5.631	50	50	HKGA	in-vitro
Cc1ccc2cc(/C=N/NC(=O)c3sc4ccccc4c3Cl)c(Cl)nc2c1	25584209	VHQCMJFAQBJAAL-AUEPDCJTSA-N	414.317	5.829	50	50	HKGA	
COc1ccc(Cl)cc1-c1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)o1	25694954	GBJUDNCSXJSBEV-QFIPXVFZSA-N	422.912	5.736	50	50	HKGA	
CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	43064926	LUKKCEVNUJBTRF-UHFFFAOYSA-N	403.570	7.121	50	50	HKGA	
CCCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCCC	101011230	VNNDBMLGPKYEBJ-UHFFFAOYSA-N	406.790	6.461	50	50	HKGA	
CCOc1cc(/C=N/NC(=O)Cc2ccccc2)ccc1OCc1ccc(Cl)cc1	2568830	FCGNRUCGNCZHDR-WGOQTCKBSA-N	422.912	5.011	50	50	HKGA	
CCOc1cc(/C=N/NC(=O)c2cccc(C)c2)ccc1OCc1ccc(Cl)cc1	2575859	QCOLNUHEWYHZFK-CVKSISIWSA-N	422.912	5.390	50	50	HKGA	
CCOc1ccccc1/C=C(\C#N)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	3997789	XQRUDBVMRFARQC-OQLLNIDSSA-N	401.318	6.580	50	50	HKGA	
C[C@@H]1OC([C@H](O)c2ccccc2)=C[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	169830921	KGLXLPFMDRSUNH-DVWBAYGPSA-N	422.714	5.633	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)OC(=O)C[C@]4(C)[C@@H]3CC[C@]12C	257350364	WRMXUZMRKCNROQ-JCYQVKKCSA-N	416.646	6.787	50	50	HKGA	
N#C/C(=C\c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1	1915623	WSQJQXPRMHBSHH-HYARGMPZSA-N	409.894	5.257	50	50	HKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)c1	4711306	SBXMYXZKLNFHDE-UNOMPAQXSA-N	419.912	5.692	50	50	HKGA	
O=C(O)c1ccc(/N=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	2325809546	HRGZXOVJSFMLBU-VFCFBJKWSA-O	424.460	5.081	50	50	HKGA	
Cc1ccc(N2C(N)=C(C#N)[C@@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)cc1	1077764	CSSFYFRQRJUAKQ-JOCHJYFZSA-N	417.940	5.589	50	50	HKGA	
O=C(NN=C(c1ccccc1)c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1	2990490	OUGRNBFOQZVQGY-UHFFFAOYSA-N	404.469	5.100	50	50	HKGA	
C=C[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@@H]23)CC1=O	257359232	ZCOFQGMDQIWFAO-CYHJRFMVSA-N	418.694	6.334	50	50	HKGA	
CCN(CC)c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c(OCc2ccccc2)c1	4675879	WKNOMRWEKDMSLN-CJLVFECKSA-N	422.532	6.052	50	50	HKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)[C@H]1c1ccc(Cl)cc1	16676260	CSHXPYNVRUQRQA-JOCHJYFZSA-N	422.937	5.241	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1O	101674225	KNNZLNWNAKCXSP-XTCLZLMSSA-N	402.623	7.104	50	50	HKGA	
CCOc1ccccc1-c1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)o1	25694786	BSCPZPZXLIXXNN-QHCPKHFHSA-N	402.494	5.473	50	50	HKGA	
N#C/C(=C\c1c[nH]nc1-c1ccccc1F)C(=O)Nc1cc(Cl)ccc1Cl	221853543	NYXAMHZWVXKRTE-YRNVUSSQSA-N	401.228	5.068	50	50	HKGA	
O=C(CCCc1ccccc1)N/N=C/c1ccc(OCc2ccccc2Cl)cc1	253470666	WZMHAGVUCJGWLI-YZSQISJMSA-N	406.913	5.392	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@@]12C	253618467	OTVRYZXVVMZHHW-GWNZPOIFSA-N	405.110	8.635	50	50	HKGA	
CCOc1ccc(-c2csc(/C(C#N)=C\c3ccc(Br)cc3)n2)cc1	4991056	UNJMTCSJIVQKKH-WJDWOHSUSA-N	411.324	6.035	50	50	HKGA	
CCOc1ccccc1C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1	2869664	NQPVXSOHHFZGIG-WPWMEQJKSA-N	424.504	5.010	50	50	HKGA	
CC(C)(C)C(=O)Nc1ccccc1SSc1ccccc1NC(=O)C(C)(C)C	4831666	DDZIFEIGSSYBIV-UHFFFAOYSA-N	416.612	6.455	50	50	HKGA	
O=C(N/N=C/C1=C(Cl)c2ccccc2CC1)N(c1ccccc1)c1ccccc1	43761453	XIMVMKIEXRHVKL-YZSQISJMSA-N	401.897	6.116	50	50	HKGA	
Cc1cc(C)c2c3c(sc2n1)[C@H](c1cccc(Cl)c1Cl)C(C#N)=C(N)O3	1428870	OJOYEDOJTCETTP-CQSZACIVSA-N	402.306	5.438	50	50	HKGA	
Cc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)cc1	4258918	CRJVVKYJMXNQFD-WPWMEQJKSA-N	408.457	5.131	50	50	HKGA	
CC(/C=C/c1ccccc1)=N\NC(=O)[C@@H](C)Oc1ccc(OCc2ccccc2)cc1	4372806	QQBHTLCAWIWUSW-HTLFIBAUSA-N	414.505	5.238	50	50	HKGA	
CCOC(=O)c1ccc2c(c1)nc(N)n2[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)CC1	257354003	VBSBJMSDOHBNMB-QAQDUYKDSA-N	417.626	5.301	50	50	HKGA	in-vitro
O=[N+]([O-])c1cc(S(F)(F)(F)(F)F)ccc1C(Br)Br	103860465	VUDLBDSCVFPLTN-UHFFFAOYSA-N	420.979	6.041	50	50	HKGA	
CN(C)c1ccc([C@@H](O[Si](C)(C)C)P(=O)(c2ccccc2)c2ccccc2)cc1	195791702	CHEDEPDOAJQHJC-DEOSSOPVSA-N	423.569	5.617	50	50	HKGA	
c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1	1539577	LVEYOSJUKRVCCF-UHFFFAOYSA-N	412.453	5.642	50	50	HKGA	biogenic,in-vitro
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1c2ccccc2cc2ccccc12	2900373	BIUHLPOBLJVABK-WBILBPDKSA-N	402.881	5.564	50	50	HKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)c3cccc(Br)c3)ccc21	1959326	GKONPRZLBREJRI-ZVHZXABRSA-N	420.310	5.341	50	50	HKGA	
CC(C)[C@@H]1N=C(c2ccccc2P(c2ccccc2)c2ccccc2)OC1(C)C	100088359	JGUZEKBWCGNHHN-DEOSSOPVSA-N	401.490	5.025	50	50	HKGA	
Cn1c(-c2ccccc2)c([C@H]2c3ccccc3C(=O)N2CCCCl)c2ccccc21	334162912	HACRONYUDXSPBP-RUZDIDTESA-N	414.936	6.019	50	50	HKGA	
CC(C)n1cc(/C=C(C#N)/C(O)=N/c2cc([N+](=O)[O-])ccc2Cl)c2ccccc21	17088115	CTZIPXGNOKOKPU-NTEUORMPSA-N	408.845	5.979	50	50	HKGA	
COc1cccc2c(Br)ccc(O[Si](C(C)C)(C(C)C)C(C)C)c12	205281528	UNKQLEZFAWTNMQ-UHFFFAOYSA-N	409.440	7.165	50	50	HKGA	
O=C(N/N=C/c1ccc(-c2ccccc2)cc1)c1cc(-c2ccc3ccccc3c2)n[nH]1	5126135	AFLISJZYWJWAQA-MTDXEUNCSA-N	416.484	5.661	50	50	HKGA	
Cc1ccc2cc(/C=C(\C#N)c3nc(-c4ccc(Cl)cc4)cs3)c(Cl)nc2c1	8400178	HBLDZDUXKXUMHA-LICLKQGHSA-N	422.340	7.038	50	50	HKGA	
N#CC1=C(Br)NC(c2ccc(Cl)cc2)=C[C@H]1c1ccccc1Cl	100664396	IPXVVPAGQBHEBJ-AWEZNQCLSA-N	406.110	5.851	50	50	HKGA	
Cc1cc2nc(/C(C#N)=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)[nH]c2cc1C	4810305	GDGBXWYZJUCBOR-LFIBNONCSA-N	407.395	6.523	50	50	HKGA	
O=C(CCn1c2c(c3ccccc31)CCCC2)N/N=C/c1c(Cl)cccc1Cl	2371757	AXYRWNUJXQRIOT-AFUMVMLFSA-N	414.336	5.367	50	50	HKGA	
COc1c(Cl)cc(Cl)cc1/C=C(\C#N)c1nc(-c2ccc(C)cc2)cs1	4991464	RRHZRJVPCCURHC-VIZOYTHASA-N	401.318	6.498	50	50	HKGA	
CC1(C)/C(=C\C=C2/C(=O)c3ccccc3C2=C(C#N)C#N)N2CCCc3cccc1c32	103685470	XCFYTQCAMLKFSO-ABLMNQNHSA-N	403.485	5.238	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(N)=C(C#N)[C@H]2c1ccc(F)cc1	707331	ZCQFOXYQGBAKCK-OAQYLSRUSA-N	421.903	5.420	50	50	HKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2C)c1	4302882	NUHACIUOLOQBLL-OGLMXYFKSA-N	422.484	5.440	50	50	HKGA	
C[C@@H](NC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2F)cc1)c1ccccc1	8244069	JZBKONRIJOEKSS-GNFOSXPUSA-N	400.453	5.189	50	50	HKGA	
CCc1ccc(OCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2584705	FVXRSBAJPWBHIM-CVKSISIWSA-N	422.912	5.011	50	50	HKGA	
CC(C)c1cc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cs1	2749285	FUDCTWWBHFBTRP-AFUMVMLFSA-N	414.534	5.488	50	50	HKGA	
CCc1cc(C(=O)N/N=C/c2ccc(COc3cccc(C(F)(F)F)c3)o2)cs1	17092958	XMNTVADPALATNY-YSURURNPSA-N	422.428	5.265	50	50	HKGA	
C[C@@H]1OC([C@@H](O)c2ccccc2)=C[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	169830925	KGLXLPFMDRSUNH-FIRPJDEBSA-N	422.714	5.633	50	50	HKGA	
N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nc(-c2ccc(F)cc2)cs1	16319933	CEUVYPIERPFEEA-RVDMUPIBSA-N	417.421	6.182	50	50	HKGA	
COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1cccc(Br)c1	12513814	JBIKUGABFHBMDO-YVLHZVERSA-N	413.315	5.131	50	50	HKGA	aggregator
O=C(CSc1nc2ccccc2s1)N/N=C/c1cccc(Oc2ccccc2)c1	2320470	JRAAKTKRJBMSHH-OEAKJJBVSA-N	419.531	5.331	50	50	HKGA	
Cc1cccc(N2C(N)=C(C#N)[C@@H](c3cc(C)sc3C)C3=C2CC(C)(C)CC3=O)c1	2501793	STMVYQKXSZUXGZ-JOCHJYFZSA-N	417.578	5.614	50	50	HKGA	
Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccccc2C(=O)O)o1	4704998	IBAYNJPPUPCZGE-SDNWHVSQSA-N	406.825	5.152	50	50	HKGA	
C[C@@H]1C[C@H]2[C@@H]([C@@H]3CC=C(O[Si](C)(C)C)[C@@H]4CCC[C@H]4[C@]31O[Si](C)(C)C)C2(C)C	169834103	LJKAYZYHIHOVCQ-CCKSKSSDSA-N	420.786	7.060	50	50	HKGA	
N#C/C(=C\c1ccc(Cl)cc1)c1ccc(/C(C#N)=C/c2ccc(Cl)cc2)cc1	2549184	PLSKFYLEJKFRTH-JFMUQQRKSA-N	401.296	7.122	50	50	HKGA	
CSCC[C@@H](NC(=O)CCCC[C@H]1CCSS1)c1nc2ccccc2n1C	334162213	PWBOBYMOKBZUOK-DOTOQJQBSA-N	423.673	5.198	50	50	HKGA	
N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1C(F)(F)F	1001929	IVUDALKAQYDBKU-HXUWFJFHSA-N	409.411	5.010	50	50	HKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1c2ccccc2cc2ccccc12	2900375	BIUHLPOBLJVABK-KSXCTLEASA-N	402.881	5.564	50	50	HKGA	
Cc1ccccc1P(c1ccccc1C)c1ccccc1C1=N[C@@H](C(C)(C)C)CO1	100104411	PWDWTBOBIGNWSX-RUZDIDTESA-N	415.517	5.253	50	50	HKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccccc1Cl	102291274	MNIJVACSEGETLU-NLRVBDNBSA-N	422.013	5.607	50	50	HKGA	
N#C/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1ccc(Cl)cc1	209384487	GNSFLNZOLWWOKF-KAMYIIQDSA-N	416.786	6.164	50	50	HKGA	
CCc1ccccc1N/C=C(\C#N)c1nc(-c2ccc(Br)cc2)cs1	4982502	QINLRXOZBOYUSJ-FOWTUZBSSA-N	410.340	6.112	50	50	HKGA	
N#C/C(=C\c1cccn1Cc1ccc(Cl)cc1Cl)C(=O)NC1CCCCCC1	17090521	ITKKRQNJKPLAAY-SFQUDFHCSA-N	416.352	5.589	50	50	HKGA	
C[C@H]([C]1[CH][CH][CH][C]1P(C(C)(C)C)C(C)(C)C)P(c1ccccc1)c1ccccc1	103611095	ZKDYBWIHBWDCAE-OAQYLSRUSA-N	421.525	7.320	50	50	HKGA	
CCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1F	5034964	TZYPAPZNBYXMRK-CPNJWEJPSA-N	413.452	5.744	50	50	HKGA	
CC(/C=N/NC(=O)CCC(=O)Nc1ccc(C)c(C)c1)=C\c1ccc(C(C)C)cc1	6215621	OOEYUEXYKAORHR-RBHAXGTBSA-N	405.542	5.351	50	50	HKGA	
COc1cc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)ccc1OCc1ccccc1	9075352	OFFZYHWDNIPVRL-HYARGMPZSA-N	424.525	6.462	50	50	HKGA	
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cc3ccccc3o2)c1	25583907	YTGNPHCVHSPRJX-JVWAILMASA-N	420.472	5.358	50	50	HKGA	
Cc1ccc(COc2ccccc2[C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	643833	JOUCJYHXKFPTHN-HSZRJFAPSA-N	414.505	5.025	50	50	HKGA	
COc1cc(/C=C(\C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)ccc1O	4309304	KIZOSNLVAMIZOD-FYJGNVAPSA-N	410.498	6.255	50	50	HKGA	
C/C(=N\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C	1772492559	VQKFSRAIZXMPGG-MERLESBOSA-N	419.613	6.012	50	50	HKGA	
CCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccccc3C)o2)cc1	252496353	PHLLNFRPEDFRNG-HMMYKYKNSA-N	414.461	5.368	50	50	HKGA	
CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1	4231452	KYQOCCGYWDBANG-OVVQPSECSA-N	415.537	5.184	50	50	HKGA	
CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)[C@H]1c1sccc1C	1199143	RMWIDEBNIVYCCG-LJQANCHMSA-N	412.605	5.825	50	50	HKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2c3ccccc3cc3ccccc23)c(OC)c1	2901483	AANONZBPMNIYBG-OGLMXYFKSA-N	424.500	5.259	50	50	HKGA	
N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1nc(-c2ccc(Cl)cc2Cl)cs1	5008881	DGQZLIDHJKUOSZ-WUXMJOGZSA-N	402.262	6.089	50	50	HKGA	
C/C(=N/NC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12)C1CCCCC1	17083292	QOBJQSSDCLWSCE-YUMHPJSZSA-N	405.929	6.241	50	50	HKGA	
CCCCOc1ccc(/C=N/NC(=O)CCn2c3c(c4ccccc42)CCCC3)cc1	2368518	XBQXIQNCBLSQGQ-ZXVVBBHZSA-N	417.553	5.239	50	50	HKGA	
CCCCOc1ccc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1	4360614	DAITVBYPOUBVMY-OVVQPSECSA-N	416.521	5.517	50	50	HKGA	
CC(C)COc1cccc(-c2cc(C(=O)Cl)c3cc(Br)ccc3n2)c1	40451294	ITZADMLGMIETRN-UHFFFAOYSA-N	418.718	6.078	50	50	HKGA	
O=C(Oc1ccc(/C=N/NC(=O)C2CCCCC2)cc1)c1cccc2ccccc12	2521886	OOOFUIYROYAKNV-YZSQISJMSA-N	400.478	5.089	50	50	HKGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C(\C)c2ccc(Cl)cc2)n[nH]1	9015329	BUDGYVXOEDBEHA-AFUMVMLFSA-N	418.884	5.046	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]	100647690	YMZXSOCMTWDSNG-HIXSDJFHSA-N	403.567	6.526	50	50	HKGA	
COc1ccc(C(C(=O)NN(C)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	4546764	VSRUKCSUNQIMCD-UHFFFAOYSA-N	422.528	5.197	50	50	HKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3cc4ccccc4nc3Cl)n2)cc1	4991614	SJAZMADQDRSGPR-GZTJUZNOSA-N	403.894	6.084	50	50	HKGA	
CC(=O)N(C(C)=O)C1=C(C#N)[C@H](c2ccc(Cl)cc2)c2ccc3ccccc3c2O1	1110945	SFWAIPFJWYUTOE-JOCHJYFZSA-N	416.864	5.148	50	50	HKGA	
CC(C)(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccc4c5c(cccc35)CC4)n[nH]2)cc1	5125844	FZRWKNCDEKJZJE-LQKURTRISA-N	422.532	5.390	50	50	HKGA	
CC[Si](CC)(CC)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169807145	GLABTLJFGYGVAQ-UHFFFAOYSA-N	405.618	6.489	50	50	HKGA	
CC(C)(C)OC(=O)NC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	261507568	JXCLHIKCHSQUKX-UHFFFAOYSA-N	419.755	5.923	50	50	HKGA	
CSCC[C@@H](NC(=O)CCCC[C@@H]1CCSS1)c1nc2ccccc2n1C	334162214	PWBOBYMOKBZUOK-NVXWUHKLSA-N	423.673	5.198	50	50	HKGA	
CC(C)CNC(=O)c1ccccc1SSc1ccccc1C(=O)NCC(C)C	5962675	ONJZGHKRGYTAKJ-UHFFFAOYSA-N	416.612	5.258	50	50	HKGA	
BrCc1ccccc1-c1cccc(-c2ccccc2CBr)c1	101016160	GDUCIQRQVAVZCJ-UHFFFAOYSA-N	416.156	6.810	50	50	HKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1	2573403	QDCZAPQWLXZGIA-MFKUBSTISA-N	408.885	5.082	50	50	HKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3cccs3)[nH]n2)cc1	100942746	JIIROFVMDQCKJP-JJIBRWJFSA-N	424.570	5.641	50	50	HKGA	
C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](I)C(=O)C[C@H]12	254567983	YGZHYCOOWCXHBO-QERLDOHFSA-N	400.344	5.402	50	50	HKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2s1)c1ccc(-c2ccccc2)cc1	13893554	GODUFWJMGWOKRA-PCLIKHOPSA-N	417.559	5.596	50	50	HKGA	
CC(C)c1ccc([C@@H]2C(C#N)=C(SCc3ccccc3)NC3=C2C(=O)CCC3)cc1	1142232	FVGCKWFQXXJMJD-XMMPIXPASA-N	414.574	6.172	50	50	HKGA	
CC(/C=C/c1ccccc1)=N\NC(=O)[C@H](C)Oc1ccc(OCc2ccccc2)cc1	4372805	QQBHTLCAWIWUSW-LFTQZDFWSA-N	414.505	5.238	50	50	HKGA	
CC(C)(C)c1cc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc(C(C)(C)C)c1O	4705513	WLNQPOWUXXJKGI-CVKSISIWSA-N	418.541	5.141	50	50	HKGA	
N#C/C(=C/c1c[nH]nc1-c1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1	17090871	BNIAVKKYQUDWGA-JYRVWZFOSA-N	416.790	5.295	50	50	HKGA	
Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1ccc(C(C)C)cc1)C(C#N)=C(N)O2	629578	QTHBGDOVGXPSOM-NRFANRHFSA-N	404.901	5.176	50	50	HKGA	
Cc1c(C(C)(C)C)cc(/C=N/NC(=O)Cn2c(C)nc3ccccc32)cc1C(C)(C)C	5570505	RGDJLECLLHAYJM-JFLMPSFJSA-N	418.585	5.398	50	50	HKGA	
CCCCCCCCCCCCCC(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104181091	BNIVXTNIFVPTDI-UHFFFAOYSA-N	408.499	5.647	50	50	HKGA	
CCCCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(OC)cc3OC)cs2)cc1	4020241	IIOGFHBPTBGAAF-QGOAFFKASA-N	420.534	6.070	50	50	HKGA	
COc1ccc(NC(=O)/C(C#N)=C/c2ccc(COc3cccc(Cl)c3)o2)cc1	17088114	OGGIJIYCTKRHES-RVDMUPIBSA-N	408.841	5.066	50	50	HKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc2ccccc12	102295399	CJHUDUBHBCCLEL-ZXVVBBHZSA-N	409.574	5.327	50	50	HKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H](Cl)O[C@@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl	255986118	LRWHHSXTGZSMSN-GMTDNOIFSA-N	411.754	5.224	50	50	HKGA	in-vitro
CCc1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	753661	YVSYNIBPCWPKOG-DVECYGJZSA-N	402.925	5.788	50	50	HKGA	
O=C(O)CCCCCCCCCCCCCCCCCCCCBr	4293873	CORVQSQOTLKNEI-UHFFFAOYSA-N	405.461	7.878	50	50	HKGA	
O=C(N/N=C/c1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1ccc(Cl)cc1	263639896	NMMGVMHARWOCIA-KBKYJPHKSA-N	403.791	5.185	50	50	HKGA	
O=C(Oc1cccc(/C=N/NC(=O)C2CCCCC2)c1)c1ccc(Cl)cc1Cl	2391603	AYUNNZIIIGJFKU-ZMOGYAJESA-N	419.308	5.243	50	50	HKGA	
FS(F)(F)(F)(F)c1ccc2oc(-c3cccc(Br)c3)nc2c1	103860924	VHULKJDIRPHJBX-UHFFFAOYSA-N	400.166	6.915	50	50	HKGA	
CCOc1cc(/C=C(/C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)ccc1O	9349093	KOERAINZQDPJLI-SXGWCWSVSA-N	416.458	5.085	50	50	HKGA	
CC1(C)[C@]2(Cl)[C@H](Cl)[C@]1(Cl)[C@H](Cl)[C@H](Cl)[C@]2(Cl)C(Cl)Cl	253947021	DVEYBSZJQZPNLT-FIPQGGHDSA-N	413.814	5.599	50	50	HKGA	
O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(OCc2ccc(Cl)cc2)cc1	3657070	JIOZXELRQMBJJJ-VULFUBBASA-N	403.869	5.164	50	50	HKGA	
Cn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CCCl)c2ccccc21	334163131	MFTRAJCHBUBTFF-DEOSSOPVSA-N	400.909	5.629	50	50	HKGA	
O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1cc(-c2ccccc2)nc2ccccc12	2702174	GARLVLGFICSRJQ-VULFUBBASA-N	420.299	5.973	50	50	HKGA	
CC(/C=C/c1ccccc1)=N\NC(=O)c1ccccc1OCc1ccc(Cl)cc1	43943063	XLSMRFPFPMNAOE-KNFASKAOSA-N	404.897	5.738	50	50	HKGA	
O=P(O[C@@H](c1ccccc1)[C@@H](O)c1ccccc1)(c1ccccc1)c1ccccc1	100700836	UJJUCFYQDOHPJO-UIOOFZCWSA-N	414.441	5.407	50	50	HKGA	
N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)c1cc(Cl)cc(Cl)c1	101275216	FVJSEJNZNQVVDZ-PFONDFGASA-N	401.171	5.444	50	50	HKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)c3cccc(Br)c3)cc2)cc1	4296328	XMUHPMBOJZCXCH-ZVHZXABRSA-N	423.310	5.100	50	50	HKGA	
CCOc1ccc(-c2n[nH]c(C(=O)N/N=C(\C)c3ccc4ccccc4c3)c2C)cc1	5296551	LWCMXWGWVDOGKT-YZSQISJMSA-N	412.493	5.091	50	50	HKGA	
Cc1n[nH]c2c1[C@@H](c1ccc(-c3c(Cl)cc(Cl)cc3Cl)o1)C(C#N)=C(N)O2	6300194	QVPYIGCAJUDKGO-OAHLLOKOSA-N	421.671	5.157	50	50	HKGA	
CC(C)(C)[Si](O[C@@H]1C=C(Br)CC1)(c1ccccc1)c1ccccc1	169831151	DLHHMVIREPQWDP-SFHVURJKSA-N	401.420	5.004	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	257355542	BDIJWGREUGQQQQ-VMUORHDFSA-N	404.711	6.989	50	50	HKGA	
CCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2529659	AEVPUKZLGKKFQS-WGOQTCKBSA-N	422.912	5.472	50	50	HKGA	
Cc1ccc(C)c([C@H]2C(C#N)=C(N)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)CCC3)c1	1109947	CNWYDAKKOZKVPL-QFIPXVFZSA-N	421.903	5.401	50	50	HKGA	
Cc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(F)cc3)c2C)cc1Cl	1196008	FLECLRJKWKCGQI-WOJGMQOQSA-N	407.876	5.741	50	50	HKGA	
CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=CO[C@@H]1CO[Si](C)(C)C(C)(C)C	169744770	YJGRGQBNRGUEAY-KURKYZTESA-N	416.707	5.243	50	50	HKGA	
COc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3cccc4ccccc34)c2C)cc1	1191728	PLLSYPRCALCNKU-CJLVFECKSA-N	421.500	5.802	50	50	HKGA	
N#C/C(=C\c1cn(Cc2c(Cl)cccc2Cl)c2ccccc12)C(=O)NC1CC1	17088407	RCYUYOGBWXHZIO-GXDHUFHOSA-N	410.304	5.182	50	50	HKGA	
N#CC(Cl)=C(Sc1ccc2ccccc2c1)Sc1ccc2ccccc2c1	3086304	GXWKNLVSXVDHJT-UHFFFAOYSA-N	403.959	7.809	50	50	HKGA	
COc1ccc(/C=C2/CCCC3=C2OC(N)=C(C#N)[C@H]3c2ccc(OC)cc2)cc1	13511374	ICMMKYOFRYNIBJ-JRTNDBBKSA-N	400.478	5.033	50	50	HKGA	
C/C(=N\NC(=O)CCC(=O)Nc1ccc(Cl)cc1C)c1ccc2ccccc2c1	4751042	YENMGLNBXADWAP-WGOQTCKBSA-N	407.901	5.061	50	50	HKGA	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)C(C)(C)CCC1	4521156	DFMMVLFMMAQXHZ-DOKBYWHISA-N	416.649	8.722	50	50	HKGA	in-vitro
O=C(OC(=O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1	85648351	YZMRCMTTYLBDPD-UHFFFAOYSA-N	406.481	5.720	50	50	HKGA	in-vitro
c1ccc2c(c1)c1c(c3ccsc32)CCc2c(c3ccccc3c3sccc23)OO1	110505060	FNFSIXJOZQHZEK-UHFFFAOYSA-N	424.546	7.894	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12	102288712	IWRKVJKHJXXFRW-XAYXJRQQSA-N	424.629	7.477	50	50	HKGA	
C/C(=N\NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1)c1ccc2ccccc2c1	12343184	AZXJMEOELCWFMH-JVWAILMASA-N	412.537	5.185	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	49942699	OTVRYZXVVMZHHW-REBUVGRLSA-N	405.110	8.635	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl	752517	UZDJAIANBROCIG-XCLFUZPHSA-N	411.288	5.202	50	50	HKGA	
C=CCOc1ccccc1/C=N/NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1	2568889	CXBSUQBOTDEFEY-WGOQTCKBSA-N	420.896	5.248	50	50	HKGA	
CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1cc(Cl)cc(Cl)c1Cl	22135463	XECQVBYJWLBWCF-UUILKARUSA-N	401.684	5.655	50	50	HKGA	
ICCOC(c1ccccc1)(c1ccccc1)c1ccccc1	4531945	CMZCMRRVDGQHBS-UHFFFAOYSA-N	414.286	5.430	50	50	HKGA	
CC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19770378	RGOLIVNEXHLRKW-IVZQSRNASA-N	409.316	5.879	50	50	HKGA	
Cc1ccccc1NC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C	22130586	KCQUPBBXTKOUJB-WOJGMQOQSA-N	424.331	6.255	50	50	HKGA	
COc1ccccc1N/C=C(\C#N)c1nc(-c2cccc(Br)c2)cs1	2906540	DCDLCUOJFFWPNM-SDNWHVSQSA-N	412.312	5.558	50	50	HKGA	
N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc(-c2cccs2)cs1	4539904	CQHOIVZAUIVFMU-GXDHUFHOSA-N	405.460	6.104	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)NNC(=O)c1ccncc1	96940220	BCXSLQXVMSPOGO-UHFFFAOYSA-N	403.611	6.104	50	50	HKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(F)cc1	102290598	AGXRBIFSIZXAJT-NLRVBDNBSA-N	405.558	5.093	50	50	HKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC/C(=C\CBr)[C@@]4(C)CC[C@H]32)C1	257347633	NLDPKKXGYUXOJP-UFVYOUPLSA-N	423.435	6.282	50	50	HKGA	
CCOc1ccc(/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)cc1	5593016	LVYXXVHFNDDYEB-MHWRWJLKSA-N	411.324	6.035	50	50	HKGA	
COc1ccc(OC)c(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)c1	16215193	YLBLPOYWMFLVKM-NTUHNPAUSA-N	417.317	6.198	50	50	HKGA	
Cc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)cc1	2542713	OWIYXRRPILLBLQ-OGLMXYFKSA-N	422.484	5.440	50	50	HKGA	
Cc1cc(C)c(NC(=O)/C(C#N)=C/c2ccc(COc3ccc(C#N)cc3)o2)c(C)c1	17088864	VEZKNACAMVUUIS-UDWIEESQSA-N	411.461	5.201	50	50	HKGA	
N#C/C(=C\c1cn(CC(=O)Nc2ccccc2)c2ccccc12)c1nc2ccccc2[nH]1	4077663	FHRNQPDATKVMAH-NBVRZTHBSA-N	417.472	5.220	50	50	HKGA	
N#C/C(=C\c1cc2c(cc1Cl)OCO2)c1nc(-c2cccc(Cl)c2)cs1	4976686	ILLMSGNYDREDRZ-YIXHJXPBSA-N	401.274	5.910	50	50	HKGA	
CC(=O)N(C(C)=O)C1=C(C#N)[C@@H](c2ccccc2Cl)c2c(ccc3ccccc23)O1	2841854	IAAOHDCZNQIUPW-JOCHJYFZSA-N	416.864	5.148	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1)c1ccccc1Cl	4531443	SDNQTORIRJPSSC-LSHDLFTRSA-N	407.688	5.191	50	50	HKGA	
N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1ccc(F)cc1	1189692	VTAKKNMCJCHRFT-QGOAFFKASA-N	413.427	5.513	50	50	HKGA	
CCN(CC)c1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1Br	2933281	YHFOYUBKGZCANN-LFIBNONCSA-N	400.276	5.268	50	50	HKGA	
C/C(=N\NC(=O)C1c2ccccc2Oc2ccccc21)c1cc(Cl)sc1Cl	8454731	JUHMNACVBRKVEM-FOKLQQMPSA-N	417.317	5.833	50	50	HKGA	
COc1cc(/C=C(/C#N)c2ccc(C#N)cc2)ccc1OCc1ccccc1Cl	16214896	JXWPADZIKJMWEZ-MTJSOVHGSA-N	400.865	5.863	50	50	HKGA	
N#C/C(=C\c1cc(Cl)ccc1OCc1c(Cl)cccc1Cl)C(=O)NC1CC1	17092815	VARUNLNQMXEXJU-MDWZMJQESA-N	421.711	5.411	50	50	HKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2)cc1	71775012	VDLMWUNGYGSJII-OVVQPSECSA-N	424.504	5.092	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/C=C\c1ccccc1	102314859	BUUOKQUXEQOYOS-PFGALVCUSA-N	412.662	8.063	50	50	HKGA	
CC(C)[C@H]1CC[C@](C)(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O	169830061	QAFPWOGASVLPLE-ZEQKJWHPSA-N	408.658	5.204	50	50	HKGA	
Cc1ccccc1C(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	2520099	IAEVYWZULWJTSH-WPWMEQJKSA-N	408.457	5.131	50	50	HKGA	
C[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	5093314	YOKNEJBWQCOFBD-KKGASAABSA-N	413.861	5.110	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)c1ccccc1Cl	5353808	CADKBESWSVTRHS-LSHDLFTRSA-N	407.688	5.191	50	50	HKGA	
COc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1	5753290	QKDDHKFHWSFOAX-MTDXEUNCSA-N	409.489	5.373	50	50	HKGA	
CC/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccc(Br)cc1	4651713	HQQMNMFQGYJRLO-BSYVCWPDSA-N	415.331	5.315	50	50	HKGA	
N#C/C(=C\c1ccc(-c2ccc(Br)cc2)o1)c1nc(-c2ccco2)cs1	16319884	WXWWUUPZXNGLTN-GXDHUFHOSA-N	423.291	6.490	50	50	HKGA	
CC1(C)OC[C@H](CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)O1	100733755	GENLGODKYIAIJL-QHCPKHFHSA-N	419.525	5.302	50	50	HKGA	
CCOc1cc(/C=C(/C#N)c2cccc(Cl)c2)ccc1OCc1ccc(C(=O)O)o1	12364219	DUGHVQXDBXCOMM-YVLHZVERSA-N	423.852	5.673	50	50	HKGA	
N#Cc1ccc(-c2ccccc2)nc1SSc1nc(-c2ccccc2)ccc1C#N	16492915	SOGIKFMANLYHBF-UHFFFAOYSA-N	422.538	6.353	50	50	HKGA	
CN(C)c1ccc(/C=C(\C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1	4007408	IZRZBBOBUDDKMK-XQNSMLJCSA-N	407.542	6.607	50	50	HKGA	
FC(F)C(F)(F)CO[C@@H]1C[C@](F)(C(F)(F)F)[C@@](F)(C(F)(F)F)C[C@H]1Cl	252585187	GXGLHNCRLZGEBB-ILCAFMNSSA-N	420.621	5.214	50	50	HKGA	
Cn1c(-c2ccc(F)cc2)c([C@@H]2c3ccccc3C(=O)N2CCCl)c2ccccc21	334162585	AZNNWAUGIBSYKL-DEOSSOPVSA-N	418.899	5.768	50	50	HKGA	
C/C(=N\NC(=O)c1ccncc1)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C	2081065191	VQKFSRAIZXMPGG-CDGNZEIBSA-N	419.613	6.012	50	50	HKGA	
CCCCSC1=C(C#N)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1	13284547	MOKCTLBUKZHVEA-KRWDZBQOSA-N	407.366	5.956	50	50	HKGA	
Cc1ccc(/C(O)=C(\C#N)c2nc3cc(C(F)(F)F)ccc3s2)cc1[N+](=O)[O-]	101018140	GLCKXZFEYHSRPW-VBKFSLOCSA-N	405.357	5.482	50	50	HKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1cccs1	4283047	BPORFJVRYKDJLJ-AFUMVMLFSA-N	404.466	5.383	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1)c1ccc(C)cc1	9110946	LHPLBPJFSAINSS-ZXVVBBHZSA-N	424.504	5.118	50	50	HKGA	
O=C(CCCC[C@H]1CCSS1)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1	334160917	OOXVSEOQRUFIAN-UWJYYQICSA-N	411.596	5.483	50	50	HKGA	biogenic
O=C(Cc1cccc2ccccc12)N/N=C/c1cc(/N=N/c2ccccc2)ccc1O	108983865	DTBOCPCJBDHDTC-JURDMHRXSA-N	408.461	5.654	50	50	HKGA	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[Si](C)(c1ccccc1)c1cccc2ccccc12	216452536	CGJJTDPRCZQGHJ-NEFMLZLWSA-N	402.654	6.007	50	50	HKGA	
Cc1ccc(OCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1C	4355533	OTXRPCZKKQUTJR-VULFUBBASA-N	422.912	5.065	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NNC=O)cc1	101022801	OKVNGRAMTNWEMJ-UHFFFAOYSA-N	417.638	6.960	50	50	HKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cccc(Br)c1	102290238	PHDWZLAOHIBULD-PTGBLXJZSA-N	409.412	6.600	50	50	HKGA	
CC1(C)[C@H]2CC=C(O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H]1C(=O)[C@H](O)CC[C@@]1(C)C(=O)C2	216517291	WPGLVZFYDJTAET-QMGQFTADSA-N	420.666	5.264	50	50	HKGA	
C[C@@H]1CO[C@](CBr)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1	642772105	KVGBJNABHMRXGN-DIFFPNOSSA-N	418.114	5.769	50	50	HKGA	
CC(C)Cc1ccc([C@@H](C)C(=O)N/N=C/c2c3ccccc3cc3ccccc23)cc1	4948450	HWXZVQATIXCRKO-CJHIPLPSSA-N	408.545	6.445	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](Cl)CC[C@]5(C)[C@H]3CC[C@@]12C	257349944	STUMUGIDOYWJQH-SLDOBEGXSA-N	421.109	7.846	50	50	HKGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)nc2c1	4739788	RZVHOFOLHHLOKS-UNOMPAQXSA-N	410.433	5.423	50	50	HKGA	
CCCc1n[nH]c2c1[C@@H](c1ccc(-c3ccc(Cl)c(Cl)c3)o1)C(C#N)=C(N)O2	1472202	CCARCYWPEPKVMQ-QGZVFWFLSA-N	415.280	5.147	50	50	HKGA	
CCOc1ccccc1/C=N/NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1	4360525	SYSCQIGYLAWVRT-MFKUBSTISA-N	408.885	5.082	50	50	HKGA	
CCOC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)c3nc4ccccc4[nH]3)c2C)cc1	13546635	DMGLZDSXZUFONK-ZHZULCJRSA-N	410.477	5.211	50	50	HKGA	
O=C(c1ccc(F)cc1)[C@@H](Br)[C@H](Br)c1ccc(F)cc1	95676519	MDNPWHBTZZOMEX-KGLIPLIRSA-N	404.048	5.047	50	50	HKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2C)cc1	102317531	PXKASZRFEOGOHG-LGUFXXKBSA-N	408.542	5.805	50	50	HKGA	
COc1cc(/C=C(\C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)cc1	2968786	GMCJDXQKUIREGJ-UDWIEESQSA-N	403.409	5.176	50	50	HKGA	
N#C/C(=C/c1ccc(-n2cncn2)cc1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1	209684843	GYBUJCIQIAQWGR-ZBKNUEDVSA-N	413.550	5.256	50	50	HKGA	
Cc1ccc2cc(/C=N/NC(=O)COc3ccc(Cl)cc3Cl)c(Cl)nc2c1	25584139	LKBLSRHZXNQNAE-NUGSKGIGSA-N	422.699	5.033	50	50	HKGA	
CC(C)C[C@H](NC(=O)CCCC[C@H]1CCSS1)c1nc2ccccc2n1C	217626128	VFBTYIVQBDXABB-WMZOPIPTSA-N	405.633	5.491	50	50	HKGA	biogenic
CCOc1ccccc1-c1cc(C(=O)N/N=C(\C)c2ccc(-c3ccccc3)cc2)[nH]n1	5319306	QSROAOFKTKTALX-OVVQPSECSA-N	424.504	5.296	50	50	HKGA	
Cc1ccc(N2C(N)=C(C#N)[C@H](c3ccc(C(C)(C)C)s3)C3=C2CCCC3=O)cc1	705441	HGRIMCXMBKCEJG-JOCHJYFZSA-N	417.578	5.659	50	50	HKGA	
COc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1	5050394	SGJNFJAXLBPXPH-UVTDQMKNSA-N	413.260	5.808	50	50	HKGA	
COc1ccc2c(Cl)c(C(=O)N/N=C/c3cccc(Cl)c3Cl)sc2c1	25584165	RJSAVWBLQUCHQK-ODCIPOBUSA-N	413.713	5.634	50	50	HKGA	
CC1(C)OC[C@@H](CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)O1	100733757	GENLGODKYIAIJL-HSZRJFAPSA-N	419.525	5.302	50	50	HKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCCCC)cc1	102290368	FYTWOBWGWWAXCH-XTCLZLMSSA-N	402.623	7.017	50	50	HKGA	
FS(F)(F)(F)(F)c1ccc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1	103866120	YAOOJEALCQFSEB-UHFFFAOYSA-N	408.395	7.621	50	50	HKGA	
O=C1c2ccccc2[C@@H](c2c(-c3ccc(F)cc3)[nH]c3ccccc23)N1CCCCl	334162577	AVTRPSSBZXBGHI-DEOSSOPVSA-N	418.899	6.148	50	50	HKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccc(F)cc1	4282279	CYWOUQVNAJOQOK-RWPZCVJISA-N	416.427	5.461	50	50	HKGA	
CCOc1cc(Br)c(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)cc1OC	4739790	AGHKNPRBHICJDA-ZSOIEALJSA-N	412.287	5.105	50	50	HKGA	
O=C(N/N=C/c1ccc(O)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	5739674	LEJIECOLUDMTSC-AFUMVMLFSA-N	401.853	5.025	50	50	HKGA	
CCCCCCCCCCCCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O	100019660	WYSMQSIDRZXTBU-JVAQPQQASA-N	406.651	8.064	50	50	HKGA	
COc1ccc(Cl)cc1N/C=C(/C#N)c1nc(-c2ccc3c(c2)OCO3)cs1	2820714	GZTJWIFBUIDHFK-LCYFTJDESA-N	411.870	5.177	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)C(Cl)(Cl)[C@H](Cl)[C@]2(Cl)C1(Cl)Cl	104043331	WYWVVTLYTRGVAC-UOWFLXDJSA-N	404.162	5.613	50	50	HKGA	
O=C(N/N=C/c1ccccc1Br)[C@@H]1[C@H]2CC/C=C\CC/C=C/CC[C@H]21	245238026	CXSVWIBMCMBREG-VMUVNEKFSA-N	401.348	5.228	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@H](Cl)[C@@H](Cl)C[C@@H]3[C@@]1(Cl)C2(Cl)Cl	2521517	BIWJNBZANLAXMG-HGHAAEKOSA-N	409.782	5.683	50	50	HKGA	in-vitro
C[C@@H]([C]1[CH][CH][CH][C]1P(C(C)(C)C)C(C)(C)C)P(c1ccccc1)c1ccccc1	103670032	ZKDYBWIHBWDCAE-NRFANRHFSA-N	421.525	7.320	50	50	HKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)[C@H]1c1sccc1C	1199134	FYKMWZLEUMVKLX-OAQYLSRUSA-N	422.575	5.266	50	50	HKGA	
CCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(C)o3)c3cc(C)ccc3n2)cc1	2754973	NFSBGVXGYOAUGB-CVKSISIWSA-N	413.477	5.274	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(N)=C(C#N)[C@H]2c1cccs1	3669205	JGLAPGVMCYGYQC-IBGZPJMESA-N	409.942	5.342	50	50	HKGA	
Cc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)cc1	4282074	XZABAPMHXWHIBC-WPWMEQJKSA-N	408.457	5.131	50	50	HKGA	
COc1ccc2[nH]c(/C(C#N)=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)nc2c1	5028256	HKQOFCXWUAKDJH-UVTDQMKNSA-N	409.367	5.914	50	50	HKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cccc(OCc2ccccc2)c1	4354622	VHYPUSZTGMADCH-FNVGFWRISA-N	424.500	5.336	50	50	HKGA	
CC1(C)OB(c2cc(Br)cc(O[Si](C)(C)C(C)(C)C)c2)OC1(C)C	169746290	CXERDKXIELAFHW-UHFFFAOYSA-N	413.237	5.132	50	50	HKGA	in-vitro
CSCC[C@H](NC(=O)CCCC[C@H]1CCSS1)c1nc2ccccc2n1C	217643355	PWBOBYMOKBZUOK-RDJZCZTQSA-N	423.673	5.198	50	50	HKGA	biogenic
CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)[C@@H]1c1sccc1C	1199141	RMWIDEBNIVYCCG-IBGZPJMESA-N	412.605	5.825	50	50	HKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC)c(OC)c1OC	102316401	VRHOEJROMAZDBP-NCELDCMTSA-N	420.594	5.864	50	50	HKGA	
N#C/C(=C\c1cn(Cc2ccccc2C#N)c2ccccc12)C(=O)Nc1ccc(F)cc1	1192058	JWKQBMRQBZLBKF-DEDYPNTBSA-N	420.447	5.246	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cccc(Oc2ccc(Cl)cc2)c1	1228352	SLOAHHCCOAOJKW-OAQYLSRUSA-N	420.896	5.583	50	50	HKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cccc(OCc2ccccc2)c1	4335750	MFZIYHQLIKCQJP-FNVGFWRISA-N	424.500	5.336	50	50	HKGA	
N#C/C(=C/c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccc2ccccc2c1	13800578	MLYRHAXKPSVDHT-ZHZULCJRSA-N	408.413	5.344	50	50	HKGA	
COc1ccc(N/C=C(/C#N)c2nc(-c3ccc(Br)cc3)cs2)cc1	100364494	HLVRIZGLWTYVII-KAMYIIQDSA-N	412.312	5.558	50	50	HKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](Cl)CC[C@]4(C)[C@@H]3CC[C@]21C	257349334	NLGCNBZQIJLUMR-JGXZXGIHSA-N	403.094	8.555	50	50	HKGA	
C[C@]12CCC3(SCCS3)[C@H]1C[C@H](Br)[C@]1(C)O[C@@H]2[C@@H]2CC=C[C@@H]21	101141572	AACRIQULQTVIRD-RYFGKTAWSA-N	401.435	5.096	50	50	HKGA	
CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1	12404516	XFCLJVABOIYOMF-QPLCGJKRSA-N	405.969	6.215	50	50	HKGA	fda
N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1nc(O)c2ccccc2n1	16293373	GDFVCXOSSFWUOG-DTQAZKPQSA-N	421.485	5.314	50	50	HKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)cc1Br	5028273	IZXIIIVOCNLNNW-XNTDXEJSSA-N	404.267	5.958	50	50	HKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H](C[C@@H]4Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl	254703836	RRUNQYYWDSEOKB-APHKYADVSA-N	401.375	5.712	50	50	HKGA	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1Cl	4723211	HGFRQVUSDMUGJU-MHWRWJLKSA-N	406.825	5.152	50	50	HKGA	
COc1ccccc1NC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1ccccc1	17092183	LADQHYIRIHQHSF-SILNSSARSA-N	420.472	5.094	50	50	HKGA	
CCCCCCCCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccc(C)c1	102306758	NPRASIJHKWNAFP-ZXVVBBHZSA-N	416.569	6.048	50	50	HKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C	253500068	VPYNRYXSMJMETL-VXDGFVKOSA-N	405.110	8.923	50	50	HKGA	biogenic
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(O)c(OCC)c1	102283040	MKIVSKGAWRMWKG-YYADALCUSA-N	418.622	6.722	50	50	HKGA	
CC[Si](CC)(CC)OC(C)(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@@]21C	200244079	KGCSLEGUTMLXIQ-BOJVKBFOSA-N	406.727	7.401	50	50	HKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC(=O)[C@H]2I	257350544	YGZHYCOOWCXHBO-AKNMPFFMSA-N	400.344	5.402	50	50	HKGA	
C/C(=N/NC(=O)c1ccc(Cl)s1)c1ccc(NC(=O)c2ccccc2C)cc1	5884324	KUHUYCXZYTUYQC-OYKKKHCWSA-N	411.914	5.116	50	50	HKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccc(O)cc1	4282503	WSGIRWWCGOIKFK-JFLMPSFJSA-N	414.436	5.027	50	50	HKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OC)c1	102301401	BDJHEXPASKTUME-LGUFXXKBSA-N	424.541	5.505	50	50	HKGA	
O=C(CCCC[C@@H]1CCSS1)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1	253411433	OOXVSEOQRUFIAN-UTKZUKDTSA-N	411.596	5.483	50	50	HKGA	biogenic
N#Cc1ccc(NNC(=O)c2cc(Cl)cc(C(F)(F)F)c2)c(C(F)(F)F)c1	799753152	PVTYJJDSYSOKGG-UHFFFAOYSA-N	407.701	5.006	50	50	HKGA	
CCCCC(CCCC)(Nc1cccc2ccccc12)C(=O)NNc1ccccc1	2897054	RNDIMLNLZQLYRG-UHFFFAOYSA-N	403.570	6.514	50	50	HKGA	
O=C(Cl)c1cc(Br)ccc1OCc1cccc(Br)c1	40451454	SAEMYUXVFCZWSQ-UHFFFAOYSA-N	404.485	5.170	50	50	HKGA	
O=C(CCn1c2ccccc2c2ccccc21)N/N=C/c1cccc(Br)c1	941050	DXCJTHFGQUESIC-BUVRLJJBSA-N	420.310	5.097	50	50	HKGA	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(N(C)C)c(Br)c2)cc1Cl	1196715	PWOYQLWUFAUAGU-RIYZIHGNSA-N	418.722	5.023	50	50	HKGA	
CC1=CC(C(F)(F)F)(C(F)(F)F)C(C#N)=C(N)N1c1ccc(C(F)(F)F)cc1	2050103	CLZGNEYEWJEQNO-UHFFFAOYSA-N	415.259	5.234	50	50	HKGA	
C[C@H]([C]1[CH][CH][CH][C]1P(c1ccco1)c1ccco1)P(C(C)(C)C)C(C)(C)C	100200026	DCQFECFKKUZYHT-QGZVFWFLSA-N	401.447	6.506	50	50	HKGA	
COc1cc(C=C(C#N)C(=O)Nc2ccc3ccccc3c2)ccc1OCC(C)C	2038543844	QIRXHMQPLOQNJL-UHFFFAOYSA-N	400.478	5.429	50	50	HKGA	
Cc1ccccc1NCC(=O)N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1	4981861	PAXUCULCRHAWDX-MYKKPKGFSA-N	402.281	5.124	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)[C@@H]2c1ccc(Cl)cc1	2573641	ILGGICXWSVGUIV-NRFANRHFSA-N	403.913	5.281	50	50	HKGA	
Cc1cc(C)c2c3c(sc2n1)[C@@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O3	1429414	NDNRJERWDAWIIZ-HNNXBMFYSA-N	402.306	5.438	50	50	HKGA	
CCCCCCCCCCCC[C@H](CBr)CCCCCCCCCC	117734335	JVAQVYKSURQMBE-XMMPIXPASA-N	417.560	9.839	50	50	HKGA	
CC(C)(C)C(=O)O[C@H]1CCCC[C@H]2CC(=O)C=C[C@]21CO[Si](C)(C)C(C)(C)C	169835236	VQJCKRGHKSNVJP-LTMIRXACSA-N	408.655	5.672	50	50	HKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](C[C@@H]4O[C@@H]4[C@@]24OC(C)(C)O[C@@H]14)[C@@H]3O[Si](C)(C)C(C)(C)C	257358632	VOMARVMZUMRSOP-ORPDMDHOSA-N	422.682	5.655	50	50	HKGA	
C=CCOc1cc(Br)c(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC	16319856	XKDXMFHMDYHKEA-DHDCSXOGSA-N	404.691	5.740	50	50	HKGA	
Cc1cc(OCc2ccc(/C=C(/C#N)C(=O)Nc3sccc3C#N)o2)ccc1Cl	17093720	XPTMTSOPJAEFTJ-DHDCSXOGSA-N	423.881	5.299	50	50	HKGA	
N#CC(=Cc1ccccc1OCc1cccc(Cl)c1)c1nc2ccccc2s1	1857797410	VOPGOEXFRDKJSB-UHFFFAOYSA-N	402.906	6.593	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(-c2ccccc2)cc1	728136	QRUXZHSOAGNMMU-NVQXNPDNSA-N	418.496	5.562	50	50	HKGA	
COC(=O)c1cccc(-c2ccc(/C=C(/C#N)c3ccc(Br)cc3)o2)c1	4820854	UGLVZLGGVRIKJF-ATVHPVEESA-N	408.251	5.560	50	50	HKGA	
Cc1ccc(Sc2ccc(/C=C(\C#N)C(=O)Nc3ccc4ccccc4c3)cc2)cc1	1772491468	CQQXXGOWVBDAEA-XQNSMLJCSA-N	420.537	6.845	50	50	HKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)Cc2ccccc2)c1	2552579	RNZWPWMILQDCJL-MTDXEUNCSA-N	422.484	5.060	50	50	HKGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)Cc3cccc4ccccc34)cc2)c1	2553604	RXYFOEGMQHQSIY-MTDXEUNCSA-N	422.484	5.060	50	50	HKGA	
CCCCCCCOc1ccc(/C=N/NC(=O)Cc2cccc3ccccc23)cc1	253470572	HSENEBBDSRHNKC-NHFJDJAPSA-N	402.538	5.882	50	50	HKGA	
Cc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1Br	16447704	BGZUKSAVFMZBGW-SFQUDFHCSA-N	417.310	5.797	50	50	HKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	102272401	WKBMVPIOULWKMR-NLRVBDNBSA-N	414.977	6.510	50	50	HKGA	
C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C/c1ccccc1OCc1cccc2ccccc12	245226786	KXNCQRGGNKGHDE-REGWILBBSA-N	412.533	5.695	50	50	HKGA	
C[C@H]1CO[C@](CBr)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1	642772108	KVGBJNABHMRXGN-GTNSWQLSSA-N	418.114	5.769	50	50	HKGA	
N#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	1189194	TXFLKHYDBBHIAN-UHFFFAOYSA-N	407.389	5.138	50	50	HKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3)cc2)cc1	4355313	JBPIQBAMELCWNS-OGLMXYFKSA-N	424.500	5.256	50	50	HKGA	
CCOc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)cc1	16399795	BIQYBXPBMHBHSV-BKUYFWCQSA-N	417.436	5.566	50	50	HKGA	
Cc1ccc(-c2cc3nc(C(Cl)Cl)nc(-c4ccc(Cl)cc4)n3n2)cc1	1775975569	IQGBVRAKJYWSKK-UHFFFAOYSA-N	403.700	5.896	50	50	HKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](Cl)CC[C@@]4(C)[C@@H]3CC[C@@]12C	1857790697	OTVRYZXVVMZHHW-JKGUEMJCSA-N	405.110	8.635	50	50	HKGA	
CCCCn1cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2OC)c2ccccc21	17082664	DPYNMQZPUHMQHR-GHRIWEEISA-N	403.482	5.004	50	50	HKGA	
CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1	32139003	BOIMRUBUHKBINI-GIJQJNRQSA-N	423.432	5.172	50	50	HKGA	
CCCCCCCCOc1ccc(/C=N\NC(=O)Cc2cccc3ccccc23)cc1	253470684	JQXIVGBWNMPCDN-HFTWOUSFSA-N	416.565	6.272	50	50	HKGA	
Cc1ccc(-c2csc(/C(C#N)=C/Nc3cccc(Br)c3)n2)cc1C	1191331	RPEGIOGVRHMHSH-LFIBNONCSA-N	410.340	6.166	50	50	HKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2)cc1	2553532	UTDCUFQRWGBJKO-CMPFEXHJSA-N	422.912	5.145	50	50	HKGA	
O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1CS(=O)(=O)c1ccccc1	108618904	OAIYVOHECWCSJD-UHFFFAOYSA-N	403.350	5.226	50	50	HKGA	
CC[C@H]1[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3C(=O)[C@@H](C(OC)OC)C[C@@H]3[C@H]2C[C@H]1C	169830353	WPXGDVATMNREIF-PCDHIXHISA-N	424.698	5.519	50	50	HKGA	
N#C/C(=C(/O)c1cccc(C(F)(F)F)c1)c1nc2cc(C(F)(F)F)ccc2s1	100888520	OQUVZBGFXSXSMW-QINSGFPZSA-N	414.330	6.284	50	50	HKGA	
C=CCOc1ccc(C(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)cc1	2530490	UTZWGZIRPZYTRM-WGOQTCKBSA-N	420.896	5.248	50	50	HKGA	
C=CCc1cccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1C	5678364	WRTBQWDFRDYFOP-MTDXEUNCSA-N	405.501	5.703	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(-c2ccccc2)cc1	728134	QRUXZHSOAGNMMU-GJZUVCINSA-N	418.496	5.562	50	50	HKGA	
COc1ccc(Cl)cc1-n1c(C)cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1C	5028368	ZTZQPAHRENPNMC-GZTJUZNOSA-N	402.885	5.697	50	50	HKGA	
Cc1ccc(C(=O)O)cc1-c1ccc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)o1	15836978	PMGBLKJDSQYTKK-DHDCSXOGSA-N	406.825	5.152	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC)c1	102290478	DZDYEGLBZPLTAK-SLEBQGDGSA-N	416.650	7.407	50	50	HKGA	
Cc1ccc([C@@H]2C(C#N)=C(N)N(c3cccc(Cl)c3C)C3=C2C(=O)CCC3)c(C)c1	1108620	XYUIEBWCCDRANI-HSZRJFAPSA-N	417.940	5.570	50	50	HKGA	
CCCCC/C(=N\NC(=O)c1ccccc1I)c1ccccc1	15636357	CLENMAHZXAHRFV-DYTRJAOYSA-N	420.294	5.006	50	50	HKGA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(/C#N)c2ccc(Br)cc2)o1	16347942	CDSSVKCUMMIWMJ-GDNBJRDFSA-N	409.239	5.990	50	50	HKGA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)CSC#N)cc1	100813182	MNZHZUPTJNYFAJ-UHFFFAOYSA-N	417.659	7.944	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257355540	BDIJWGREUGQQQQ-HYCYQJLMSA-N	404.711	6.989	50	50	HKGA	
N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)S(=O)(=O)c1ccccc1	1182438	LUDSMNPVFMNCLQ-LFIBNONCSA-N	404.274	5.592	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)[C@@H]2c1ccsc1	2570287	GBPHGMJZWNWNHR-IBGZPJMESA-N	409.942	5.342	50	50	HKGA	
N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])c1nc(-c2ccc3c(c2)OCO3)cs1	1191177	AIJFGFLVDUTDDH-XPNFCJTCSA-N	403.419	5.067	50	50	HKGA	
CCOc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)o1	12731146	BNQCUGJTLBFRPS-BOPFTXTBSA-N	407.397	5.159	50	50	HKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cccc(OCc2ccccc2)c1	4354625	VHYPUSZTGMADCH-CLCAUBNZSA-N	424.500	5.336	50	50	HKGA	
CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC	5192879	PGAXJQVAHDTGBB-UHFFFAOYSA-N	408.768	6.742	50	50	HKGA	in-vitro
CCOc1ccc(-c2csc(/C(C#N)=C/c3ccc(Cl)cc3Cl)n2)cc1	4010385	WEIVXXZOYFYVDC-OQLLNIDSSA-N	401.318	6.580	50	50	HKGA	
O=C(c1cccc2ccccc12)c1cn(CCCCCBr)c2ccccc12	95215360	QDWNXDILPHVKLY-UHFFFAOYSA-N	420.350	6.591	50	50	HKGA	in-vitro
Cc1cc(OCc2ccc(/C=C(/C#N)S(=O)(=O)c3ccccc3)o2)ccc1Cl	16345708	XKWFDKSAEOQDIX-NDENLUEZSA-N	413.882	5.159	50	50	HKGA	
Cn1c(SCC(=O)N/N=C/c2c3ccccc3cc3ccccc23)nc2ccccc21	12428130	JCASCQUADUVXHI-CVKSISIWSA-N	424.529	5.122	50	50	HKGA	
CCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2sccc2C(=O)OCC)cc1	17089189	RHYWXSUNUIGQNF-SAPNQHFASA-N	412.511	5.039	50	50	HKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(Cl)cc1	102284584	UKTCWSQHNNLSLL-NLRVBDNBSA-N	422.013	5.607	50	50	HKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1cccc(Oc2ccccc2)c1	2521743	UAZDYVXLZZHPEO-ZMOGYAJESA-N	415.276	5.315	50	50	HKGA	
N#C/C(=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)C(=O)Nc1ccccc1F	17093034	VCOBZMKOQOXVPI-QNGOZBTKSA-N	422.463	5.283	50	50	HKGA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC/C(=C\CBr)[C@@]4(C)CC[C@H]32)C1	254860440	NLDPKKXGYUXOJP-IFJRTGOTSA-N	423.435	6.282	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4C[C@H](Cl)CC[C@]4(C)[C@@H]3CC[C@@]12C	257349971	SYWKKZVGVXDAHI-LKFVBLGYSA-N	421.109	7.894	50	50	HKGA	
CC1=C(C#N)[C@@H](c2ccc(OCc3ccc(C)cc3)cc2)C2=C(CC(C)(C)CC2=O)N1	627272	YCMKBXYCHOGCLW-RUZDIDTESA-N	412.533	5.702	50	50	HKGA	
O=C(CCCOc1ccc(Cl)cc1Cl)NN(c1ccccc1)c1ccccc1	2874982	JFWFEDLZUTUNBX-UHFFFAOYSA-N	415.320	6.022	50	50	HKGA	
Cc1ccc(-c2cc(C(=O)N/N=C/c3cccc4ccccc34)c3ccccc3n2)cc1	5753326	MKZGYPFCROEVHP-RDRPBHBLSA-N	415.496	6.127	50	50	HKGA	
Cc1ccccc1NC(=O)/C(C#N)=C\c1cn(Cc2ccc(F)cc2)c2ccccc12	4710637	VCRCXXOOYQOVDC-ZHZULCJRSA-N	409.464	5.683	50	50	HKGA	
O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(-c2ccccc2)cc1	1827930	VFMPELOUSDFLSC-OEAKJJBVSA-N	403.532	5.206	50	50	HKGA	
CCOc1ccc(C2=C(C=C(C#N)C#N)[C@H](c3ccccc3)c3ccccc3O2)cc1	727235	ITGJDAWHVBNAOE-AREMUKBSSA-N	404.469	5.994	50	50	HKGA	
CC(C)(C)C(=O)N/C(=C/Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100855372	VBGPTGLRGPTRFQ-NMWGTECJSA-O	422.916	5.181	50	50	HKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](Cl)CC[C@]4(C)[C@H]3CC[C@@]21C	257349333	NLGCNBZQIJLUMR-BRPDRAKFSA-N	403.094	8.555	50	50	HKGA	
O=C(N/N=C/c1cc2ccccc2nc1Cl)c1ccccc1OCc1ccccc1	4209738	CTMKFBNUMOIVQN-CVKSISIWSA-N	415.880	5.231	50	50	HKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3cc(C)cc(C)c3)c2C)c1	5059268	RHGDIJRKZTYSNW-HMAPJEAMSA-N	413.521	5.655	50	50	HKGA	
CCCCOc1ccc(C(=O)N/N=C/c2cccc(OCc3ccccc3)c2)cc1	4303158	FWSFWIUFPHQBJI-NLRVBDNBSA-N	402.494	5.208	50	50	HKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(C)cc3C)c2C)c1	5059276	IDBYYYQWDQBDEY-HMAPJEAMSA-N	413.521	5.655	50	50	HKGA	
C/C(=N\NC(=O)CCn1c2c(c3ccccc31)CCCC2)c1ccc2ccccc2c1	33792431	VGYZBSFLQOPWHY-TURZUDJPSA-N	409.533	5.604	50	50	HKGA	
Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(F)cc2)c1C	1196294	AOIJWXAQMCPSLO-LDADJPATSA-N	407.876	5.741	50	50	HKGA	
C=CCc1cccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1O	2227507	UGZJFDPOPKAIOO-WPWMEQJKSA-N	407.473	5.100	50	50	HKGA	
CCc1ccc([C@@H]2C(C#N)=C(N)N(c3cccc(Cl)c3C)C3=C2C(=O)CCC3)s1	6284145	RVUCHCFSWPSVNE-NRFANRHFSA-N	423.969	5.577	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	752441	PIHXPSIGKICQTR-VBKZILBWSA-N	411.288	5.202	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C	257345455	LHVAJZMYZDQMQT-BRKVWLPFSA-N	407.126	8.715	50	50	HKGA	
COC(=O)c1cc(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)ccc1Cl	5044836	ISBKPCQGCOMERQ-GXDHUFHOSA-N	403.825	5.327	50	50	HKGA	
CC(C)(C)c1ccc([C@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)s1	714113	ZNXBMFIZGYDTNU-OAQYLSRUSA-N	421.541	5.489	50	50	HKGA	
CCOc1ccc(C2=C(C=C(C#N)C#N)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1	838913	VWWFTMZJWXKCAQ-AREMUKBSSA-N	422.459	6.134	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2cccc3ccccc23)n[nH]1)c1ccc2ccccc2c1	4135953	SINGEGMSZHWLET-WPWMEQJKSA-N	404.473	5.537	50	50	HKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2C)cc1	4302889	OGNSDDVYSFOAMP-OGLMXYFKSA-N	422.484	5.440	50	50	HKGA	
C[C@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	1185585	YOKNEJBWQCOFBD-FZZKVRDFSA-N	413.861	5.110	50	50	HKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3cc4cc(C)ccc4nc3Cl)n2)c(C)c1	4991014	YGRMRNYDDZCKMQ-YBFXNURJSA-N	415.949	7.001	50	50	HKGA	
CCc1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	753662	YVSYNIBPCWPKOG-NTKDMRAZSA-N	402.925	5.788	50	50	HKGA	
N#CCCCCCCCCCCCSSCCCCCCCCCCCC#N	42784434	ROSJSPKGTQYEFY-UHFFFAOYSA-N	424.764	9.217	50	50	HKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H](Cl)O[C@H](Cl)[C@@H]3[C@@]1(Cl)C2(Cl)Cl	100491838	LRWHHSXTGZSMSN-ZWDTUSFOSA-N	411.754	5.224	50	50	HKGA	in-vitro
C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccc(N2CCCCC2)cc1	4619428	GLIQXFBLKSQRLZ-ZXVVBBHZSA-N	421.585	5.783	50	50	HKGA	
N#C/C(=C\c1cc2ccccc2nc1Cl)c1nc(-c2cccc([N+](=O)[O-])c2)cs1	16671766	XUYXFGYFGYOXAK-CXUHLZMHSA-N	418.865	5.984	50	50	HKGA	
COc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)cc1	1189078	HWGLCFAJMVTASN-JLHYYAGUSA-N	423.812	5.062	50	50	HKGA	
CCCCCCCCOc1ccc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)cc1	100367622	TWRWPHRYOSVZJS-PTGBLXJZSA-N	416.590	7.614	50	50	HKGA	
N#C/C(=C\c1cccc(Cl)c1)c1ccc(/C(C#N)=C/c2cccc(Cl)c2)cc1	2549206	CBBVMZDXGFKIGS-XHQRYOPUSA-N	401.296	7.122	50	50	HKGA	
CCCCOP(=O)(CP(=O)(c1ccccc1)c1ccccc1)OCCCC	2837556	VYCFELLDXUZHDH-UHFFFAOYSA-N	408.415	5.785	50	50	HKGA	
CCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(Br)cc3)cs2)cc1	3997824	BBLNVSWHPQZBLW-LFIBNONCSA-N	411.324	6.035	50	50	HKGA	
Cc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)c2C)cc1C	15012354	BFJKBRFBNWYVDO-MOSHPQCFSA-N	403.913	5.910	50	50	HKGA	
COc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc12	17088903	OLGPWXIXCVQEFD-QGOAFFKASA-N	411.486	5.518	50	50	HKGA	
Cc1ccc(C)c([C@@H]2C(C#N)=C(N)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)CCC3)c1	1109948	CNWYDAKKOZKVPL-JOCHJYFZSA-N	421.903	5.401	50	50	HKGA	
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Cl)cc2)c1	5796266	VZZPXDSCLXMKFN-CVKSISIWSA-N	414.896	5.265	50	50	HKGA	
O=C(OCc1ccc(SSc2ccccn2)cc1)Oc1ccc([N+](=O)[O-])cc1	143341439	VRPDVXLDCQQMEG-UHFFFAOYSA-N	414.464	5.505	50	50	HKGA	
Cc1ccc(COc2ccc(/C=C(\C#N)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	1788513	SWPXIMVRVYWMTF-OEAKJJBVSA-N	423.921	5.566	50	50	HKGA	
CCCCc1ccc(-c2csc(/C(C#N)=C\c3cc(OC)ccc3OC)n2)cc1	4673346	HRCDFAAOOGJATC-MOSHPQCFSA-N	404.535	6.234	50	50	HKGA	
CCOc1ccc(/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1	13027825	FQFJOQKXXRNEEW-GZTJUZNOSA-N	400.459	5.379	50	50	HKGA	
COC(OC)c1ccccc1OCCCCP(=O)(c1ccccc1)c1ccccc1	101010963	IJZASLQIVUDYLP-UHFFFAOYSA-N	424.477	5.151	50	50	HKGA	
CCN(CC)c1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	666668	FYYZYBYOJWWHOM-QFQXNSOFSA-N	411.549	5.418	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC)cc1	102314116	WWHYVWGOLKLGTG-SLEBQGDGSA-N	416.650	7.407	50	50	HKGA	
N#C/C(=C\c1cc2ccccc2nc1Cl)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	8989940	NCVMUADTTACZCT-MHWRWJLKSA-N	418.865	5.984	50	50	HKGA	
O=C(N/N=C/c1cccc2ccccc12)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1	946278	BADQCAWXQYMXQB-LQKURTRISA-N	416.484	5.246	50	50	HKGA	
COc1ccc(-c2nc(C(Cl)Cl)nc3cc(-c4ccc(F)cc4)nn23)cc1	1775975696	FGIYNTKKRDVHGF-UHFFFAOYSA-N	403.244	5.082	50	50	HKGA	
CCCCCCCC(=O)N/N=C(\C)c1ccc(OCc2ccc(Cl)cc2)cc1	253470581	KTDAOYOKTQXCAT-XIEYBQDHSA-N	400.950	6.120	50	50	HKGA	
CC(C)c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)cc2)cc1	2110836	ADSFVHLNCSHULF-MFKUBSTISA-N	417.465	5.061	50	50	HKGA	
CC(C)Cc1ccc([C@H](C)C(=O)N/N=C/c2c3ccccc3cc3ccccc23)cc1	4948452	HWXZVQATIXCRKO-MJDZGMBVSA-N	408.545	6.445	50	50	HKGA	
COC(=O)c1cccc(-n2c(C)cc(/C=C(/C#N)c3ccc([N+](=O)[O-])cc3)c2C)c1C	16319628	DUXOKBIJCAKZBZ-MOSHPQCFSA-N	415.449	5.162	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H](C[C@@H](Cl)[C@@H]3Cl)[C@@]1(Cl)C2(Cl)Cl	103662329	BIWJNBZANLAXMG-MPPHZFHBSA-N	409.782	5.683	50	50	HKGA	
COc1ccc([C@]23C[C@H](c4ccccc4)Sc4ccccc4N2C(=O)[C@H]3Cl)cc1	252428294	WYALWLRESQFCSG-AKFKNWHVSA-N	421.949	5.782	50	50	HKGA	
CCOc1ccc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cccc(C)c2)cc1	19800637	XIJDFERSRMWVGK-WPWMEQJKSA-N	424.504	5.010	50	50	HKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1	102267120	LXGWBBXURYKYIR-LGUFXXKBSA-N	424.541	5.505	50	50	HKGA	
N#C/C(=C\Nc1ccccn1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1	6457514	HZDJNVAXDTVOBW-DTQAZKPQSA-N	422.469	5.441	50	50	HKGA	
CCCSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	97976873	UEZNEKGUJXYYTA-UHFFFAOYSA-N	418.522	5.105	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cccc(Oc2ccc(Cl)cc2)c1	1228351	SLOAHHCCOAOJKW-NRFANRHFSA-N	420.896	5.583	50	50	HKGA	
COc1cccc(-c2csc(/C(C#N)=C\Nc3cc(Cl)ccc3Cl)n2)c1	1200104	VRAAFAUKRPPVMJ-RAXLEYEMSA-N	402.306	6.102	50	50	HKGA	
O=P(CN(Cc1ccccc1)Cc1ccccc1)(c1ccccc1)c1ccccc1	2831310	NAFKGPKFIIXOGT-UHFFFAOYSA-N	411.485	5.660	50	50	HKGA	
CCn1c2ccccc2c2cc(-c3nn(-c4ccccc4)cc3C=C(C#N)C#N)ccc21	2157185	IWQVUCJNYRMEGL-UHFFFAOYSA-N	413.484	6.098	50	50	HKGA	
C/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1cc(Cl)sc1Cl	4651564	JOJKPZFHXHYHJD-FBCYGCLPSA-N	403.743	6.077	50	50	HKGA	
C=C(C)C(=O)O[C@@]1(C#CC(C)(C)OOC(C)(C)CCC)C[C@H]2C[C@H]1[C@@H](C)C2(C)C	252383368	PBYXGDYSESXBPF-PUFAWVJESA-N	404.591	5.856	50	50	HKGA	
O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3sc4ccccc4c3Cl)o2)c1	2310419	TUFHHSAMSFIZLU-FOKLQQMPSA-N	424.865	5.277	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC)c1OC	102316192	XGRIBYZKXWUOBW-YYADALCUSA-N	418.622	6.635	50	50	HKGA	
COc1ccc2c(Cl)c(C(=O)N/N=C/c3ccccc3Br)sc2c1	19833551	YBHRHJAZBNKWCL-AWQFTUOYSA-N	423.719	5.090	50	50	HKGA	
O=[N+]([O-])c1cc(S(F)(F)(F)(F)F)ccc1CS(=O)(=O)c1ccccc1	108618908	LRPZKQSJKGKUSQ-UHFFFAOYSA-N	403.350	5.226	50	50	HKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)[C@H]1c1ccccc1Cl	16512243	FERWGGFKDLWRNV-JOCHJYFZSA-N	422.937	5.241	50	50	HKGA	
Cc1cc(C)c2c3c(sc2n1)[C@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O3	1429333	WDZNERBGWLUGRM-OAHLLOKOSA-N	402.306	5.438	50	50	HKGA	
CCc1ccc(OCC(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)cc1	2530498	JMOABCPLTFCOPY-CVKSISIWSA-N	422.912	5.011	50	50	HKGA	
Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)N/N=C/c3cccs3)c2c1	2737924	XQIWDIYWUOWWAS-CVKSISIWSA-N	413.546	6.159	50	50	HKGA	
C/C(=N\NC(=O)c1cc(C2CC2)nc2ccc(Br)cc12)c1ccccc1	4651601	AERCAOKHFUMGTQ-ZMOGYAJESA-N	408.299	5.029	50	50	HKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]([C@@H]4C[C@@H](Cl)[C@@H]3C4)[C@@]1(Cl)C2(Cl)Cl	254703838	RRUNQYYWDSEOKB-WMXDWDLGSA-N	401.375	5.712	50	50	HKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3cc4ccc(C)cc4nc3Cl)n2)cc1	16310906	DJSRDNAOHARDFQ-WOJGMQOQSA-N	417.921	6.393	50	50	HKGA	
CN(C)c1cccc(N(C)C)c1-c1ccccc1P(c1ccccc1)C(C)(C)C	585091570	HTHOMNNVAUPLKK-UHFFFAOYSA-N	404.538	5.717	50	50	HKGA	
CC(C)(C)c1ccc(/C(CCCCl)=N/NC(=O)[C@@]2(C)CC2(Cl)Cl)cc1	17082757	HTTCOKRTRLDRAG-MMTNMYCKSA-N	403.781	5.407	50	50	HKGA	
COc1ccc(CCCC(=O)NN=Cc2ccc(-c3ccc(Cl)cc3)o2)c(C)c1	252427222	XAYLGFNAEXFZCJ-UHFFFAOYSA-N	410.901	5.390	50	50	HKGA	
N#C/C(=C/c1ccccc1Cl)c1nc(-c2ccc(Br)cc2)cs1	22343325	OFOINCQVOGAHLM-ZROIWOOFSA-N	401.716	6.290	50	50	HKGA	
O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1C(Br)Br	103860459	PINRQELAQNSNNY-UHFFFAOYSA-N	420.979	6.041	50	50	HKGA	
CC1=C(C#N)[C@H](c2ccccc2Br)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	808708	IOCVAIQEYVKTSH-ZHRRBRCNSA-N	419.322	5.334	50	50	HKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3cccc(Br)c3)cc2)cc1	4360619	JVKVIICZIXIWFO-ZVHZXABRSA-N	423.310	5.100	50	50	HKGA	
COc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3cccc(C)c3)c3ccccc23)cc1	1190358	YSKSTVALBKXSOE-RCCKNPSSSA-N	421.500	5.552	50	50	HKGA	
COc1ccc(/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1OC	2853643	CARABADVDCTHIZ-RCCKNPSSSA-N	407.473	5.621	50	50	HKGA	
O=C(N/N=C/c1cccc2ccccc12)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1	5354372	MOTRNMJPZADXFA-MTDXEUNCSA-N	416.484	5.661	50	50	HKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)[C@@H]1c1ccc(F)cc1	1199042	VBKWXINLYSIXIP-QHCPKHFHSA-N	420.509	5.035	50	50	HKGA	
Cc1ccc(N2C(N)=C(C#N)[C@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)cc1	1077762	CSSFYFRQRJUAKQ-QFIPXVFZSA-N	417.940	5.589	50	50	HKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccccc2OCc2ccccc2)c1	2771686	VUWCUYQLIJTIRL-JVWAILMASA-N	416.521	5.227	50	50	HKGA	
CCOC(=O)c1cccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4s3)o2)c1	4720745	YTUAHHIJHGWSGM-GHRIWEEISA-N	400.459	5.797	50	50	HKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)cc1	102282440	YFZNJEMHHVHNGA-LGUFXXKBSA-N	424.541	5.505	50	50	HKGA	
COc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3cccc(Cl)c3)c2C)cc1	1189489	IMUHZCZGVYFFJS-LDADJPATSA-N	405.885	5.302	50	50	HKGA	
CN(C)c1ccc([C@H](O[Si](C)(C)C)P(=O)(c2ccccc2)c2ccccc2)cc1	195791704	CHEDEPDOAJQHJC-XMMPIXPASA-N	423.569	5.617	50	50	HKGA	
N#C/C(=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCc1ccccc1	15685796	ZBPYSUONRLOCCN-STZFKDTASA-N	409.464	5.052	50	50	HKGA	
COc1cc(Br)c(/C=C(\C#N)c2ccc(Br)cc2)cc1OC	16677399	IWZAVQZJFWDHFP-NTUHNPAUSA-N	423.104	5.293	50	50	HKGA	
CC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19770380	RGOLIVNEXHLRKW-OYHNWAKOSA-N	409.316	5.879	50	50	HKGA	
BrC[C@H]1[C@H](CBr)[C@H]2C3=C([C@H]4CC[C@H]3C4)[C@H]1C21CCCC1	101051804	HSUQIVBXWVWTFB-JHLPPDTLSA-N	400.198	5.555	50	50	HKGA	
O=C(NN=Cc1c2ccccc2cc2ccccc12)c1cccc(Br)c1	254384092	LYOVBAJMQGHVHL-UHFFFAOYSA-N	403.279	5.519	50	50	HKGA	
O=C(CCCCCCCCC(=O)N/N=C/[C@H]1CC=CCC1)N/N=C/[C@H]1CC=CCC1	4989948	AKOLADHBFGEFPE-YUYHRVOUSA-N	414.594	5.024	50	50	HKGA	
Cc1ccc(-c2ccc(/C=C(/C#N)c3nc4ccccc4[nH]3)o2)c(Br)c1	16347152	NKEOWAQNZFERQG-KAMYIIQDSA-N	404.267	5.958	50	50	HKGA	
O=C(Oc1ccc(/C=N/NC(=O)C2CCCCC2)cc1)c1ccc(Cl)cc1Cl	2521985	LEGRVMKTCOIDFV-ZMOGYAJESA-N	419.308	5.243	50	50	HKGA	
COC(=O)Cc1ccc(C(=O)CCCCCCCCCCBr)s1	4343283	AARAUMPEIUAVKR-UHFFFAOYSA-N	403.382	5.552	50	50	HKGA	
CCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@@H]1c1ccc(Cl)c(Cl)c1	4751301	TVFDQXXRIRGWLF-SFHVURJKSA-N	403.265	5.138	50	50	HKGA	
CCOc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n[nH]2)cc1	5354031	OSUUXBFAUUCJPU-OVVQPSECSA-N	424.504	5.296	50	50	HKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1Br	102290675	LFAOZVUNEKKBLT-PTGBLXJZSA-N	409.412	6.600	50	50	HKGA	
COc1cccc(/C=C2\CCCC3=C2OC(N)=C(C#N)[C@@H]3c2cccc(OC)c2)c1	705827	QQPZEXPYXVZDIL-FUAYJARZSA-N	400.478	5.033	50	50	HKGA	
C[C@@H]1C[C@H]2[C@H]([C@@H]3CC=C(O[Si](C)(C)C)[C@@H]4CCC[C@H]4[C@]31O[Si](C)(C)C)C2(C)C	169834098	LJKAYZYHIHOVCQ-FAUHGESASA-N	420.786	7.060	50	50	HKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@H](N=C=S)[C@@H](C(C)=O)[C@@]4(C)CC[C@H]32)C1	253498739	OTQCKYVOOJVJQT-FMMFWHKZSA-N	415.599	5.167	50	50	HKGA	biogenic
CCOc1ccc(C2=C(C=C(C#N)C#N)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1	838911	VWWFTMZJWXKCAQ-SANMLTNESA-N	422.459	6.134	50	50	HKGA	
Cc1ccccc1OCCOc1ccc(Cl)cc1C=NNC(=O)Nc1ccccc1	244795773	RNEFHROVCIWINA-UHFFFAOYSA-N	423.900	5.262	50	50	HKGA	
CCN(CC)c1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	666662	FYYZYBYOJWWHOM-HFZDXXHNSA-N	411.549	5.418	50	50	HKGA	
CC(C)(C)c1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)s1	714115	ZNXBMFIZGYDTNU-NRFANRHFSA-N	421.541	5.489	50	50	HKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3c(O)ccc4ccccc34)cc2)cc1	2513439	PJBFIRAWJMRPPC-JVWAILMASA-N	410.473	5.197	50	50	HKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2cccc(Oc3ccccc3)c2)c1	2899234	YIJIDOMIIXASEH-WGOQTCKBSA-N	402.494	5.440	50	50	HKGA	
O=C(COc1ccccc1Cl)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1	1234665	RHEJTSCRINRRFD-OPEKNORGSA-N	422.790	5.148	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	752438	PIHXPSIGKICQTR-VLIAUNLRSA-N	411.288	5.202	50	50	HKGA	
Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1cccc2ccccc12	1190246	AYGROHLEGUCGHJ-RCCKNPSSSA-N	409.464	5.932	50	50	HKGA	
O=C(NNc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1	1203082	XDQAQYWVZMXQET-UHFFFAOYSA-N	418.859	5.360	50	50	HKGA	
CC/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)C12CC3CC(CC(C3)C1)C2	17088665	PVMKXQVLRITHQX-SLEBQGDGSA-N	410.602	6.351	50	50	HKGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccc4ccccc34)cc2)c1	2585018	DFVJIGXIIVGOSE-WPWMEQJKSA-N	408.457	5.131	50	50	HKGA	
Clc1ccc(OC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	101014867	ODOVKIOMENZEGZ-UHFFFAOYSA-N	403.869	5.670	50	50	HKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)cc1	4354733	UTDCUFQRWGBJKO-GTPWMTBTSA-N	422.912	5.145	50	50	HKGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/c2ccc(C(C)C)cc2)[nH]n1	6739836	WJIVUJPAZSNSMS-CVKSISIWSA-N	412.493	5.126	50	50	HKGA	
C/C(=N\NC(=O)CCn1c2ccccc2c2ccccc21)c1ccc2ccccc2c1	19879310	ITLIJCZHYKKNML-TURZUDJPSA-N	405.501	5.878	50	50	HKGA	
CC1=C(C#N)[C@@H](c2cccc(OCc3ccc(F)cc3)c2)C2=C(CC(C)(C)CC2=O)N1	25694974	KJAOEGAPIWNLLZ-XMMPIXPASA-N	416.496	5.532	50	50	HKGA	
Cc1ccc(Sc2nc3ccccc3cc2/C=N/NC(=O)c2ccccc2O)cc1	5005114	CCPQRXKXBWJDRR-MFKUBSTISA-N	413.502	5.164	50	50	HKGA	
CC(C)C[C@H](NC(=O)CCCC[C@@H]1CCSS1)c1nc2ccccc2n1C	217626200	VFBTYIVQBDXABB-AEFFLSMTSA-N	405.633	5.491	50	50	HKGA	biogenic
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)/C(=C/CBr)CC[C@H]32)C1	254860443	NLDPKKXGYUXOJP-YWUWTZDFSA-N	423.435	6.282	50	50	HKGA	
C/C(=N\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C	1772492561	VQKFSRAIZXMPGG-PPNWWTBRSA-N	419.613	6.012	50	50	HKGA	
Cc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)c2C)c(C)c1	15012360	MOWSSWZWQIECFN-MOSHPQCFSA-N	403.913	5.910	50	50	HKGA	
COc1ccc2c(Cl)c(C(=O)N/N=C/c3[nH]c4ccccc4c3Cl)sc2c1	25583894	UXNGLOMGBHEAKE-LSFURLLWSA-N	418.305	5.462	50	50	HKGA	
N#CSc1c(-c2ccc(Br)cc2)nn(Cc2ccc(Cl)cc2)c1N	1776111465	ZLXHXFJVIHYUBZ-UHFFFAOYSA-N	419.735	5.170	50	50	HKGA	
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C(Cl)Cl	2865413	YJHLPPVTCQWUOZ-CYBMUJFWSA-N	402.108	5.700	50	50	HKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3cccc(Oc4ccccc4)c3)n2)cc1	4602301	NMVFDRIKSDZITP-XSFVSMFZSA-N	410.498	6.675	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCC)cc1	102290633	BJJNWDRMCUJRST-XTCLZLMSSA-N	402.623	7.017	50	50	HKGA	
Cc1ccc(NC(=O)COc2ccccc2/C=C(/C#N)c2ccc(Cl)cc2)cc1	12364197	VWTYOQAIOMHQNR-ZHZULCJRSA-N	402.881	5.730	50	50	HKGA	
CCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	102284580	UCMRGCXUKNAYDB-KOEQRZSOSA-N	414.933	5.760	50	50	HKGA	
CCOC(=O)c1ccccc1-n1c(C)cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c1C	4809690	VPNADSSSABQJHL-RGEXLXHISA-N	410.477	5.211	50	50	HKGA	
COc1cccc(-c2csc(/C(C#N)=C\Nc3cccc(Cl)c3Cl)n2)c1	13774170	DFZBDMTYINMXMP-RAXLEYEMSA-N	402.306	6.102	50	50	HKGA	
N#C/C(=C\c1ccccc1Cl)c1nc(-c2cccc(Br)c2)cs1	4839274	POMBWKWKFRMQSQ-RIYZIHGNSA-N	401.716	6.290	50	50	HKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)[C@H]1c1ccccc1	16676339	CZLYBIWLXGSTIE-JOCHJYFZSA-N	422.937	5.241	50	50	HKGA	
COc1ccc(-c2csc(/C(C#N)=C\Nc3cc(Cl)ccc3Cl)n2)cc1	5044343	CZWOAGRPWHOJSI-RAXLEYEMSA-N	402.306	6.102	50	50	HKGA	
CCOc1ccccc1C(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	2530489	RMLMBHZARCXNTA-MFKUBSTISA-N	408.885	5.082	50	50	HKGA	
COc1ccccc1NC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)c2ccccc12	2744173	CRXQYGXGUARASH-HMMYKYKNSA-N	407.473	5.244	50	50	HKGA	
CC(C)(C)[Si](C)(C)OC[C@H]1CCN(Cc2cnc3cc([Si](C)(C)C)oc3c2)C1	169794244	FYIVFWBKWAFZGA-KRWDZBQOSA-N	418.730	5.217	50	50	HKGA	in-vitro
CCc1ccc([C@@H]2C(C#N)=C(SCC(=O)c3ccccc3)NC(C)=C2C(C)=O)cc1	1199021	KYFNJORLZVCZGQ-XMMPIXPASA-N	416.546	5.150	50	50	HKGA	
COc1cc(/C=N/NC(=O)c2csc3ccccc23)ccc1OCc1ccccc1	2090324	VGKSKFSRNSYDOB-AFUMVMLFSA-N	416.502	5.253	50	50	HKGA	
COc1cc(/C=C(\C#N)c2cccc(Cl)c2)ccc1OCc1ccc(C(=O)O)cc1	2969759	WTACHVRBSYWUDJ-RGVLZGJSSA-N	419.864	5.690	50	50	HKGA	
Cc1c(Cl)cccc1N1C(N)=C(C#N)[C@H](c2ccsc2)C2=C1CC(C)(C)CC2=O	2570300	KKZJQGMVPIRVHK-FQEVSTJZSA-N	423.969	5.651	50	50	HKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1	3144701	JILLUSJJEDBMBT-OVVQPSECSA-N	416.521	5.137	50	50	HKGA	
CC(=O)Nc1sc(/C(C#N)=C/c2ccc(N(C)C)cc2)nc1-c1ccc(C)cc1	4819244	YIJYSIYPMORARL-CPNJWEJPSA-N	402.523	5.207	50	50	HKGA	
Cn1cccc1/C=N/NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12	6826578	KJMOFNWKINWJBD-WPWMEQJKSA-N	410.521	5.302	50	50	HKGA	
Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1	5059107	IILDRLVEMUMKNG-XNTDXEJSSA-N	406.825	5.152	50	50	HKGA	
N#C/C(=C\c1cn(Cc2ccccc2C#N)c2ccccc12)C(=O)Nc1ccccc1	1189815	SJQUOEWBVZPNAA-KGENOOAVSA-N	402.457	5.107	50	50	HKGA	
CC(C)Cc1ccc(-c2cc(C(=O)N/N=C/c3c(Cl)cccc3Cl)[nH]n2)cc1	9122217	HFOLGVMMPJNBKP-WYMPLXKRSA-N	415.324	5.346	50	50	HKGA	
Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2cccn2Cc2ccc(Cl)cc2Cl)c1	17093794	GWMXECUZYGTDNJ-WOJGMQOQSA-N	424.331	6.006	50	50	HKGA	
CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2584830	DIOMTEAMFXPNKJ-MFKUBSTISA-N	408.885	5.082	50	50	HKGA	
CCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1	4837595	RJAPCCMLGXAFHH-KQWNVCNZSA-N	408.526	6.940	50	50	HKGA	
CN(C)c1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1	4991269	KFJSDSBLIGMHHV-OQLLNIDSSA-N	400.334	6.247	50	50	HKGA	
CCN(CC)c1ccc(/C=C(\C#N)c2ccc(OC)c(OC)c2)cc1Br	1213242	XFVLSIGCAIJKNF-GZTJUZNOSA-N	415.331	5.377	50	50	HKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1)c1cccc(Cl)c1	4210752	YHTRBZQHEOQZCM-AFUMVMLFSA-N	418.836	5.069	50	50	HKGA	
COc1ccc2[nH]c(/C(C#N)=C\c3ccc(Sc4nc5ccccc5[nH]4)o3)nc2c1	4739825	DFZDMVPNTKRMLR-RAXLEYEMSA-N	413.462	5.256	50	50	HKGA	
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2cccc4ccccc24)C3)cc1	40914197	YBMGNDPBARCLFT-BVZFJXPGSA-N	422.484	5.057	50	50	HKGA	in-vitro
O=C(O)c1ccccc1N/C=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1	888105469	NXDWCUMILJXSIO-QZQOTICOSA-O	424.460	5.262	50	50	HKGA	
CCOc1ccccc1C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccc(C)c1	19833547	URKGTQJNJSPGCP-WPWMEQJKSA-N	424.504	5.010	50	50	HKGA	
C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccc(Cl)c(Cl)c1	5725319	XCDYOHWBXFUXSO-WECDIVOHSA-N	403.353	5.935	50	50	HKGA	
O=C(N/N=C/C(Cl)=C/c1ccccc1)c1cc(-c2ccccc2)nc2ccccc12	2702190	FQNKXRZCAOLXES-HCLFYSKESA-N	411.892	5.897	50	50	HKGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12	2702222	BGTBBQWVMKOSKV-OGLMXYFKSA-N	417.468	5.525	50	50	HKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1c2ccccc2cc2ccccc12	4283484	NVHBEHHYFRQDOI-LGJNPRDNSA-N	423.299	5.829	50	50	HKGA	
Br[C@@H]1CC2C(c3ccccc3)C(C[C@H]1Br)C2c1ccccc1	101139975	JNADPRDSVCUGKE-SRLJOODASA-N	420.188	6.121	50	50	HKGA	
N#CC1=CN(c2ccc(Oc3ccccc3)cc2)c2cc(Cl)ccc2S1(=O)=O	263619456	YSSKYCZHRCUYAL-UHFFFAOYSA-N	408.866	5.423	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257355541	BDIJWGREUGQQQQ-TVSZXLMLSA-N	404.711	6.989	50	50	HKGA	
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1)c1ccc(Cl)c(Cl)c1	5725311	XCDYOHWBXFUXSO-NUEOOLDDSA-N	403.353	5.935	50	50	HKGA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@H]3c2ccccc2Cl)cc1	19770411	DOQONIMEIGQFHE-WAIKUNEKSA-N	404.897	5.234	50	50	HKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(CC)cc3)c2C)c1	1195243	APKDAKXRWGQXHV-JCMHNJIXSA-N	413.521	5.601	50	50	HKGA	
N#C/C(=C/c1cn(Cc2cccc(C(=O)O)c2)c2ccccc12)c1cccc([N+](=O)[O-])c1	16384078	YTHXVEGNBNJZQM-NDENLUEZSA-N	423.428	5.360	50	50	HKGA	
Cc1ccc(/C=C(/C#N)c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)cc1	22781280	NKFIBRHOTFMPIV-UNOMPAQXSA-N	420.493	6.442	50	50	HKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(OC)c(OC)cc1OC	102287776	OXTPREFVHQIHHQ-NCELDCMTSA-N	420.594	5.864	50	50	HKGA	
CCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccncc3)c3ccccc3n2)cc1	2090011	LNDXQOJZYPLBBZ-MTDXEUNCSA-N	424.504	5.240	50	50	HKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@H](N=C=S)[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1	253498742	OTQCKYVOOJVJQT-ZNLQTOPESA-N	415.599	5.167	50	50	HKGA	biogenic
Cc1cc([C@H]2C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c(C)s1	2501780	DVVLVZLSZHNJNR-FQEVSTJZSA-N	409.942	5.323	50	50	HKGA	
O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1sc2ccccc2c1Cl	2765552	WFWBFAXNQSBQJV-AFUMVMLFSA-N	420.921	5.898	50	50	HKGA	
Cc1ccc(Sc2ccc(/C=C(/C#N)c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])cc1	4997704	SITDJHSJIWCCRX-ATVHPVEESA-N	412.474	5.995	50	50	HKGA	
CCc1ccccc1NC(=O)/C(C#N)=C/c1ccc(COc2ccccc2Cl)o1	17087528	LSGBFIUHRPOFQN-GHRIWEEISA-N	406.869	5.620	50	50	HKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	245380833	OTVRYZXVVMZHHW-RACBGXLOSA-N	405.110	8.635	50	50	HKGA	
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	4832836	JRAOODWUPSMBKO-NTUHNPAUSA-N	402.262	6.089	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1	625573	UQDVXOAVKIPHBK-GOSISDBHSA-N	401.249	5.068	50	50	HKGA	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1cc(-c2cccc3ccccc23)n[nH]1	5297612	JWTQRANKJMVBCZ-WYMPLXKRSA-N	409.276	5.301	50	50	HKGA	
N#Cc1ccc(NNC(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(C(F)(F)F)c1	799748942	FWTLHYFULUZMSH-UHFFFAOYSA-N	407.701	5.006	50	50	HKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1n[nH]c2c1CCc1ccccc1-2	4518090	QYSJSIRKFILNOR-LQKURTRISA-N	416.484	5.246	50	50	HKGA	
O=C(N/N=C/C=C\c1ccccc1F)c1ccc(OCc2ccc(Cl)cc2)cc1	2325809571	KQQLHMFNGVABPI-BCPLCYIZSA-N	408.860	5.487	50	50	HKGA	
N#C/C(=C\c1ccc(Br)s1)C(=O)Nc1cccc(C(F)(F)F)c1	2749420	VNCJBARPGSGBST-RMKNXTFCSA-N	401.207	5.075	50	50	HKGA	
O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1cc(-c2ccc3ccccc3c2)n[nH]1	5125835	QPWGFJNUNUFQRO-WYMPLXKRSA-N	409.276	5.301	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)c1ccc([N+](=O)[O-])cc1	25573205	LXKRVUGOKYMLQX-WPWMEQJKSA-N	424.460	5.272	50	50	HKGA	
c1ccc(COCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	60272615	DHCHUVTYDKANGV-UHFFFAOYSA-N	411.505	5.587	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC)c1O	102287501	UOYJNHPOEBJZRE-LKUDQCMESA-N	404.595	6.332	50	50	HKGA	
CCOC(=O)C1=C(c2ccccc2)NC(SC)=C(C#N)[C@@H]1c1ccccc1Cl	2204397	JJGHNIUPCRQTLF-SFHVURJKSA-N	410.926	5.099	50	50	HKGA	
CC(C)Oc1ccccc1-c1cc(C(=O)Cl)c2cc(Br)ccc2n1	5911198	VEVHJDBOPBNUTK-UHFFFAOYSA-N	404.691	5.831	50	50	HKGA	
N#CC1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccsc1	25763739	DOBLYEPPSNGRBD-GOSISDBHSA-N	415.440	5.072	50	50	HKGA	
Cn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CCCCl)c2ccccc21	334162913	HACRONYUDXSPBP-VWLOTQADSA-N	414.936	6.019	50	50	HKGA	
COc1cccc(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)c1	2267228	PGDGVPXHNYAUAP-SDNWHVSQSA-N	412.312	5.558	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)C(N)=C(C#N)[C@@H]2c1ccc(Cl)cc1	6839558	DJTSIHICRBDNDS-NRFANRHFSA-N	418.928	5.103	50	50	HKGA	
CCCSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2)=C(C)N1	19534906	MKZPCGDKUFTGKQ-NRFANRHFSA-N	423.969	5.818	50	50	HKGA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@@H]3c2ccccc2Cl)cc1	19770409	DOQONIMEIGQFHE-MWTRTKDXSA-N	404.897	5.234	50	50	HKGA	
CC(C)COc1cccc(-c2cc(C(=O)N/N=C/c3ccccc3)c3ccccc3n2)c1	2089927	LPBNVBHEIXWCEJ-OGLMXYFKSA-N	423.516	5.701	50	50	HKGA	
COc1ccc(-c2ccc([C@H]3C(C#N)=C(C)NC4=C3C(=O)CC(C)(C)C4)o2)cc1Cl	25694754	MRCMWYCVYMJCPA-JOCHJYFZSA-N	422.912	5.736	50	50	HKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccccc1O	2519927	YQSWGWSEYOAECC-JFLMPSFJSA-N	414.436	5.027	50	50	HKGA	
COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(C)cc3)n(-c3ccccc3)n2)cc1	25559288	FFQRGDFQBSHVLD-ZXVVBBHZSA-N	424.504	5.010	50	50	HKGA	
Cc1ccc(NCC(=O)N/N=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1	4982174	JDSRNBKJRXVWFR-MYKKPKGFSA-N	402.281	5.124	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	806463	RTTOHDGJLHRZPZ-FQEVSTJZSA-N	422.569	5.438	50	50	HKGA	
COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1	4978867	CVCIIJKTSUJCFN-WQRHYEAKSA-N	415.880	5.868	50	50	HKGA	
N#C/C(=C/c1ccc(OCc2ccc(Br)cc2)cc1)c1ccc(C#N)cc1	16401689	YPAWPZKODOFGAU-BKUYFWCQSA-N	415.290	5.964	50	50	HKGA	
Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(N(C)C)cc3)c3ccccc3n2)cc1	5588980	QRZUPVBABZFWGI-WPWMEQJKSA-N	408.505	5.040	50	50	HKGA	
CCOc1cc(/C=C(/C#N)S(=O)(=O)c2ccccc2)ccc1OCc1ccccc1	31783679	HTQXLYVNTNYMKU-JCMHNJIXSA-N	419.502	5.003	50	50	HKGA	
O=C(NNc1ccccc1)c1cc2cc(C34CC5CC(CC(C5)C3)C4)ccc2oc1=O	4810714	ZTOLXKBMFHBILE-UHFFFAOYSA-N	414.505	5.018	50	50	HKGA	
C[C@H]1C[C@H](N(C(=O)CCl)c2ccccc2)c2ccccc2N1C(=O)c1ccco1	72406663	AWUBWQUOONPYFZ-JXFKEZNVSA-N	408.885	5.032	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](Cl)CC[C@]5(C)[C@@H]3CC[C@]12C	257349942	STUMUGIDOYWJQH-LRPKLTENSA-N	421.109	7.846	50	50	HKGA	
O=C(N/N=C/c1ccc(Cl)cc1)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1	4677970	AXCFVGJCCQLABS-MFKUBSTISA-N	400.869	5.161	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2C3(C[C@@H]4C[C@@H](O)C=C[C@@]421)SCCCS3	257357585	OZFGWALHOQUPOA-KVIJGQROSA-N	412.737	5.680	50	50	HKGA	
BrCC[P+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1	55027625	AGQAWIBJBVFGFH-UHFFFAOYSA-N	412.331	7.000	50	50	HKGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)[C@@H]1CC1(c1ccccc1)c1ccccc1	2895733	ABDNXIGDXVBXKD-USMPFQSLSA-N	406.485	5.002	50	50	HKGA	
CCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)cc2)cc1	2553559	OGRNDVYHQHJFLE-YZSQISJMSA-N	402.494	5.127	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](Cl)CC[C@]4(C)[C@@H]3CC[C@@]12C	257345457	LHVAJZMYZDQMQT-FKKBDONISA-N	407.126	8.715	50	50	HKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](C[C@@H]4O[C@@H]4[C@@]24OC(C)(C)O[C@@H]14)[C@H]3O[Si](C)(C)C(C)(C)C	257358633	VOMARVMZUMRSOP-RZJIWBRJSA-N	422.682	5.655	50	50	HKGA	
CCCCc1ccc(-c2csc(/C(C#N)=C/c3ccc(O)c(OCC)c3)n2)cc1	4309311	RPSFLSKMICCAKW-DEDYPNTBSA-N	404.535	6.321	50	50	HKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@H](N=C=S)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1	253498740	OTQCKYVOOJVJQT-SGLYVMGASA-N	415.599	5.167	50	50	HKGA	biogenic
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)nc2ccccc12	2319533	DFPITLPOEYUZKN-VULFUBBASA-N	420.299	5.973	50	50	HKGA	
C[C@@H]1C[C@@H](N(C(=O)CCl)c2ccccc2)c2ccccc2N1C(=O)c1ccco1	72406664	AWUBWQUOONPYFZ-OXQOHEQNSA-N	408.885	5.032	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc2ccccc12	102291209	DDNASCIYTHOEDL-WEMUOSSPSA-N	408.630	7.771	50	50	HKGA	
N#Cc1ccc(NNC(=O)c2ccc(Cl)cc2C(F)(F)F)c(C(F)(F)F)c1	799747784	IKHLIPWOLPVFOZ-UHFFFAOYSA-N	407.701	5.006	50	50	HKGA	
CC1(C)[C@]2(Cl)[C@H](Cl)[C@]1(Cl)[C@H](Cl)[C@H](Cl)[C@@]2(Cl)C(Cl)Cl	253947022	DVEYBSZJQZPNLT-YQXAYKMZSA-N	413.814	5.599	50	50	HKGA	
COc1ccc(-c2csc(/C(C#N)=C\Nc3cccc(C(F)(F)F)c3)n2)cc1	15659387	AFOKABANRRWUJR-KAMYIIQDSA-N	401.413	5.814	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(F)cc1	102291053	AJVBSXCUMYCUBD-HPNDGRJYSA-N	404.614	7.537	50	50	HKGA	
CCOc1cc(OCC)c(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc1Br	16447918	ODLWQOUIMQQKNI-SXGWCWSVSA-N	416.271	5.009	50	50	HKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C	253499816	OTVRYZXVVMZHHW-KULHQBROSA-N	405.110	8.635	50	50	HKGA	biogenic
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(O)c1	102316254	HUIDEWCDLKFELQ-XTCLZLMSSA-N	402.623	7.104	50	50	HKGA	
CC[C@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C	114352531	APDYCXHWLFNHSH-QFIPXVFZSA-N	410.558	5.232	50	50	HKGA	
Cc1ccc(N=Nc2ccc(O)c(P(=O)(c3ccccc3)c3ccccc3)c2)cc1	252678035	COZGTYXMWYKLQH-UHFFFAOYSA-N	412.429	5.755	50	50	HKGA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@@H]3c2ccccc2Cl)cc1	19770408	DOQONIMEIGQFHE-HJPURHCSSA-N	404.897	5.234	50	50	HKGA	
N#C/C(=C/c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1)c1ccccc1F	16384034	HNGFLRBLADBHBJ-ZDLGFXPLSA-N	407.828	5.820	50	50	HKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3)[nH]n2)cc1	102302498	SPTAFSYXZYYRQC-LGUFXXKBSA-N	418.541	5.580	50	50	HKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc2ccccc2nc1Cl	4210346	YGTALAJTIMKOJX-QQUGTJAQSA-N	422.699	5.113	50	50	HKGA	
Cc1ccc(N2C(N)=C(C#N)[C@@H](c3ccc(C(C)(C)C)s3)C3=C2CCCC3=O)cc1	705442	HGRIMCXMBKCEJG-QFIPXVFZSA-N	417.578	5.659	50	50	HKGA	
N#C/C(=C\C=C\c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc3c(c2)OCO3)cs1	1190782	YMDIJZVCXOVLPT-CRAVZTJYSA-N	403.419	5.067	50	50	HKGA	
CCOc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12	2089683	IXMGGLNFSKEUSQ-OGLMXYFKSA-N	423.516	5.681	50	50	HKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3cc4ccc(C)cc4nc3Cl)n2)c(C)c1	4991749	QQLQYWDHJSTIBB-YBFXNURJSA-N	415.949	7.001	50	50	HKGA	
O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)nc2ccccc12	2546604	HLFCFFFFSAGQJM-MDRXJCHGSA-N	422.444	5.239	50	50	HKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(C)cc1	102291028	VJCVFUQGCHETMP-LGUFXXKBSA-N	401.595	5.262	50	50	HKGA	
C/C(=N\NC(=O)c1sc2cc(F)ccc2c1Cl)c1cc(Cl)sc1Cl	8454732	VXKVIAMGORYARK-CGOBSMCZSA-N	421.733	6.216	50	50	HKGA	
N#C/C(=C\Nc1ccccc1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1	16513402	BNZCGRNKDHFPLX-SAPNQHFASA-N	421.481	6.046	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1	625575	UQDVXOAVKIPHBK-SFHVURJKSA-N	401.249	5.068	50	50	HKGA	
Cc1ccc(S(=O)(=O)c2ccc(/C=C(\C#N)c3nc4ccccc4s3)o2)cc1	25539290	RFCBIKMETOYUFC-NTCAYCPXSA-N	406.488	5.095	50	50	HKGA	
O=C(CCC(=O)Nc1cccc2ccccc12)N/N=C/c1ccc(Cl)c(Cl)c1	5777629	RYGREDDAZXPUHM-ZMOGYAJESA-N	414.292	5.016	50	50	HKGA	
ClCc1cc(CCl)cc(OCCCOc2cc(CCl)cc(CCl)c2)c1	101016230	OMMQRQRSDBEXTM-UHFFFAOYSA-N	422.179	6.490	50	50	HKGA	
C[C@H](C1=C(P(c2ccccc2)c2ccccc2)CCC1)P(C(C)(C)C)C(C)(C)C	1857524087	DXFDAEICVJUVGM-OAQYLSRUSA-N	424.549	8.025	50	50	HKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H](Cl)O[C@@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl	100491835	LRWHHSXTGZSMSN-JFXYUNDOSA-N	411.754	5.224	50	50	HKGA	in-vitro
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)[C@@H]1CC(C)C	1189083	VEWBUIIFPDOYCO-KRWDZBQOSA-N	402.947	5.120	50	50	HKGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cc(-c2ccc3ccccc3c2)n[nH]1	4135880	QASFLUHEJNWIDY-WYMPLXKRSA-N	409.276	5.301	50	50	HKGA	
N#C/C(=C/NCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	104220902	CJHMYOVFBWCHPE-NFFVHWSESA-N	419.488	5.135	50	50	HKGA	
C=CCOc1ccccc1/C=N/NC(=O)c1ccccc1OCc1ccc(Cl)cc1	4365496	IOCUEQPIGHTLPE-WGOQTCKBSA-N	420.896	5.248	50	50	HKGA	
CC(C)(C)c1cc(C(=O)[C@@H](Br)c2ccccc2)cc(C(C)(C)C)c1O	44143663	HGVZHESFOBGFFF-SFHVURJKSA-N	403.360	6.306	50	50	HKGA	
COc1ccc(/C=C(/C#N)C(=O)C(C)(C)C)cc1COc1ccc(F)c(Cl)c1	17082289	HMESZUKQCMOLKE-DHDCSXOGSA-N	401.865	5.589	50	50	HKGA	
O=C(N/N=C/c1cccc(Br)c1)c1cc(-c2ccco2)nc2ccccc12	1003330	OTMPPUPOGLELRW-YDZHTSKRSA-N	420.266	5.021	50	50	HKGA	
CCOc1ccc(C(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)cc1	2530476	KSBGJEFSXJHCGG-MFKUBSTISA-N	408.885	5.082	50	50	HKGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3c4ccccc4cc4ccccc34)[nH]n2)cc1	5297712	ZCDQJBZVDUWVJN-JVWAILMASA-N	420.472	5.156	50	50	HKGA	
Fc1ccc(C(F)(F)F)cc1C(Br)c1cc(C(F)(F)F)ccc1F	725240113	ZPEJMSNKEJDREA-UHFFFAOYSA-N	419.109	6.487	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(c1c(F)cccc1F)C(N)=C(C#N)[C@@H]2c1ccccc1F	720243	KMNKMQABXOTRQH-FQEVSTJZSA-N	423.438	5.045	50	50	HKGA	
COc1ccc2[nH]c(/C(C#N)=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)nc2c1	9934921	RTRZMPWFPNILOU-JYRVWZFOSA-N	419.824	5.247	50	50	HKGA	
O=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1CCCl	334162921	HEOUKVPKLUZLGN-HSZRJFAPSA-N	421.327	6.272	50	50	HKGA	
CC(C)(C)[Si](C)(C)OC1CCN(Cc2cc(F)ccc2Br)CC1	230534031	OOKMJUFFDCWIKK-UHFFFAOYSA-N	402.424	5.574	50	50	HKGA	
CC(C)(C)c1ccc(/C(CCCCl)=N/NC(=O)[C@]2(C)CC2(Cl)Cl)cc1	17082758	HTTCOKRTRLDRAG-FSTGKYBXSA-N	403.781	5.407	50	50	HKGA	
COc1ccc2c(Cl)c(C(=O)N/N=C/c3cccc(Br)c3)sc2c1	19833951	XALFJDPIOXQCLN-AWQFTUOYSA-N	423.719	5.090	50	50	HKGA	
C[C@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)P(C(C)(C)C)C(C)(C)C	100032554	ZOVHVBNEEQCSJJ-OAQYLSRUSA-N	421.525	7.320	50	50	HKGA	
CC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccccc2OCc2cccc(C)c2)cc1	17088505	MNJIMFHJBINHFI-HZHRSRAPSA-N	410.473	5.322	50	50	HKGA	
Fc1c(F)c(S(F)(F)(F)(F)F)c(F)c(F)c1S(F)(F)(F)(F)F	100042552	ZGJYJNYANHLEHS-UHFFFAOYSA-N	402.172	7.558	50	50	HKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4C[C@@H](C)[C@](OO)(C(C)=O)[C@@]4(C)CC[C@H]32)C1	1772491668	SZGJLABGQCABNH-CGZSKOCDSA-N	406.563	5.024	50	50	HKGA	
CCCC[C@@H](CC)COc1cc(CBr)c(OC)cc1CBr	2506796	WFGYUUWEXFKLCS-CYBMUJFWSA-N	422.201	6.080	50	50	HKGA	
CCCN1CCC(=NNC(=O)c2cc(-c3ccccc3)nc3c(Cl)cccc23)CC1	17092537	TURLKHZJORWZAQ-UHFFFAOYSA-N	420.944	5.147	50	50	HKGA	
CC(C)(C)c1cc(C(=O)[C@H](Br)c2ccccc2)cc(C(C)(C)C)c1O	44143659	HGVZHESFOBGFFF-GOSISDBHSA-N	403.360	6.306	50	50	HKGA	
COc1cc(/C=C(/C#N)c2ccccc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1	3105581	RSIRRPCXPLKRSU-ODLFYWEKSA-N	420.852	5.900	50	50	HKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2ccccc2)cc1	1449174	TYKMHYMNYAVQKP-XQNSMLJCSA-N	418.500	5.071	50	50	HKGA	aggregator
CCC(=O)Nc1sc(/C(C#N)=C/c2ccc(C(=O)OC)cc2)nc1-c1ccccc1	4833960	XNAKTBMTZAHLIJ-QGOAFFKASA-N	417.490	5.009	50	50	HKGA	
N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(-c2ccc(Br)cc2)cs1	4010046	DFNVRHBPMSAJCN-NTEUORMPSA-N	412.268	5.545	50	50	HKGA	
CC(C)(C)c1cc(CP(=O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O	2895916	LTMQFVGLPNLBBZ-UHFFFAOYSA-N	420.533	6.501	50	50	HKGA	
N#C/C(=C\c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)c1nc2ccccc2[nH]1	8935158	YMVQUSJCSQGUHD-DTQAZKPQSA-N	419.893	5.113	50	50	HKGA	
BrCc1ccc2ccc3ccc4ccc(CBr)cc4c3c2c1	100994996	XYEBPKYIJSRIQH-UHFFFAOYSA-N	414.140	6.936	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	257345456	LHVAJZMYZDQMQT-BTOKQOHLSA-N	407.126	8.715	50	50	HKGA	
N#C/C(=C\c1cccc2ccccc12)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	4903512	COBWHQCRLCSRKO-KOEQRZSOSA-N	414.533	7.694	50	50	HKGA	
C[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	5093310	YOKNEJBWQCOFBD-DZPOILEGSA-N	413.861	5.110	50	50	HKGA	
O=C(N/N=C/c1cccc(Cl)c1Cl)c1cc(-c2ccccc2)nc2ccccc12	2236565	WYKIDQRCHSYWPS-VULFUBBASA-N	420.299	5.973	50	50	HKGA	
c1ccc([P+](Cc2cccc3ccccc23)(c2ccccc2)c2ccccc2)cc1	95713727	WWJNUWSDOVCDTN-UHFFFAOYSA-N	403.485	6.334	50	50	HKGA	in-vitro
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@@H](C)[C@]2(OO)C(C)=O)C1	1772491669	SZGJLABGQCABNH-MRZTZLKKSA-N	406.563	5.024	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1	100647692	UABGJCPHKBCIKU-HIXSDJFHSA-N	403.567	6.526	50	50	HKGA	
CCOc1ccc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	4360488	IVGGBZZGLQIBNL-MFKUBSTISA-N	408.885	5.082	50	50	HKGA	
O=C(NC(=Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1)c1ccccc1	1857524771	LILCGMGSHPBBSD-UHFFFAOYSA-N	423.452	5.429	50	50	HKGA	
N#C/C(=C/c1cn(Cc2cccc(C(=O)O)c2)c2ccccc12)c1ccc([N+](=O)[O-])cc1	16319689	IZQIZGOICMJGJP-MOSHPQCFSA-N	423.428	5.360	50	50	HKGA	
CC1=C(C#N)[C@@H](c2cccc(OCc3cccc(Cl)c3)c2)C2=C(CCCC2=O)N1	627380	DNIXWYRFKADNQF-HSZRJFAPSA-N	404.897	5.410	50	50	HKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)[C@@H]1c1cccc(C)c1	19759582	CAGWTIRQWISYCD-DEOSSOPVSA-N	416.546	5.205	50	50	HKGA	
COc1cccc(/C=C(/C#N)c2ccc(Cl)cc2)c1OCc1cccc(C(=O)O)c1	12731376	PTRCVOQTCCLNSA-MOSHPQCFSA-N	419.864	5.690	50	50	HKGA	
COc1cc(C)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1C	101017972	QJDASLRFKMZJIN-UHFFFAOYSA-N	411.505	5.806	50	50	HKGA	
Cc1ccc([C@H]2C(C#N)=C(N)N(c3cccc(Cl)c3C)C3=C2C(=O)CCC3)c(C)c1	1108619	XYUIEBWCCDRANI-QHCPKHFHSA-N	417.940	5.570	50	50	HKGA	
Cc1cc2c(cc1C)CN(c1ccc(/C=N/NC(=O)c3ccccc3Cl)cc1)C2	2901042	UDOKOBBCYXYAIO-LGJNPRDNSA-N	403.913	5.241	50	50	HKGA	
C/C(=N\NC(=O)CCn1cnc(-c2ccccc2)c1-c1ccccc1)c1ccccc1	4528128	XZJGXWIMHDLYAU-VFCFBJKWSA-N	408.505	5.148	50	50	HKGA	
Cc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3C)c2C)c1	4711272	JMDIDPCYWNXIHT-MOSHPQCFSA-N	414.465	5.165	50	50	HKGA	
CC1=C(C#N)[C@@H](c2ccccc2Br)C2=C(C[C@H](c3ccccc3)CC2=O)N1	808710	IOCVAIQEYVKTSH-KSFYIVLOSA-N	419.322	5.334	50	50	HKGA	
CCOc1ccccc1[C@@H]1C(C#N)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	844521	OLMUTGLTTMFXCT-MZNJEOGPSA-N	418.924	5.624	50	50	HKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	102290330	YWJOVUHDRYPRBS-KOEQRZSOSA-N	400.950	6.120	50	50	HKGA	
CCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)ccc1O[C@H](C)c1ccccc1	15799078	UVYWXYVCJRWPPP-OSVNEOKWSA-N	414.461	6.198	50	50	HKGA	
N#C/C(=C/c1ccc(-c2cccc(Br)c2)o1)c1nc(O)c2ccccc2n1	33637101	BIKOSSQRYDMEEH-KAMYIIQDSA-N	418.250	5.422	50	50	HKGA	
C=C(C)C(=O)O[C@]1(C#CC(C)(C)OOC(C)(C)CCC)C[C@H]2C[C@H]1[C@@H](C)C2(C)C	252383367	PBYXGDYSESXBPF-MVOHMCPASA-N	404.591	5.856	50	50	HKGA	
Cc1n[nH]c2c1[C@H](c1ccc(-c3c(Cl)cc(Cl)cc3Cl)o1)C(C#N)=C(N)O2	6300206	QVPYIGCAJUDKGO-HNNXBMFYSA-N	421.671	5.157	50	50	HKGA	
N#C/C(=C\c1cc(Cl)cc(Cl)c1OCc1ccccc1)c1nc2ccccc2[nH]1	8440383	CWEHLLQGWRCEMV-LICLKQGHSA-N	420.299	6.513	50	50	HKGA	
Cc1cc([C@@H]2C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c(C)s1	2501781	DVVLVZLSZHNJNR-HXUWFJFHSA-N	409.942	5.323	50	50	HKGA	
CCCCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)cc1OC	5064551	ACYVENNUXBKZDU-LDADJPATSA-N	408.498	6.201	50	50	HKGA	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2cccc4ccccc24)C3)cc1	40914195	YBMGNDPBARCLFT-AVRWGWEMSA-N	422.484	5.057	50	50	HKGA	in-vitro
O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1cc(-c2ccccc2)nc2ccccc12	2224551	SORSNIYUDFZQOE-RWPZCVJISA-N	419.406	5.685	50	50	HKGA	
COc1ccc(-c2ccc([C@@H]3C(C#N)=C(C)NC4=C3C(=O)CC(C)(C)C4)o2)cc1Cl	25694752	MRCMWYCVYMJCPA-QFIPXVFZSA-N	422.912	5.736	50	50	HKGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1CCN(Cc2cc(Br)cnc2Cl)C1	169794116	XZWUVOOFVKMADR-CYBMUJFWSA-N	419.867	5.341	50	50	HKGA	in-vitro
CC(C)(C)Sc1ccc(SSc2ccc(SC(C)(C)C)s2)s1	2408255	LWKWLTQFOJWYPZ-UHFFFAOYSA-N	406.754	8.390	50	50	HKGA	
CCCCCCCCCCCCCCCCCC[Si](OCC)(OCC)OCC	169746890	FZMJEGJVKFTGMU-UHFFFAOYSA-N	416.763	8.296	50	50	HKGA	in-vitro
CO[C@@](C(=O)OC[C@H](C)CO[Si](C)(C)C(C)(C)C)(c1ccccc1)C(F)(F)F	169831282	HWNKOSFXQNHFMF-HNAYVOBHSA-N	420.544	5.292	50	50	HKGA	
COCc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C	101012761	VAYMSAHVBQSEHG-UHFFFAOYSA-N	411.505	5.636	50	50	HKGA	
Cc1cccc([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1	674224	GVZOYFFNXRGTJC-NRFANRHFSA-N	423.438	5.319	50	50	HKGA	
COc1cccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1OCc1ccc(Cl)cc1	4978816	AHNVGBWMDDCVMR-QGOAFFKASA-N	415.880	5.868	50	50	HKGA	
O=C(O)/C=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	59268650	BUPNWYREPUXBIO-YYADALCUSA-O	409.445	5.106	50	50	HKGA	
C=CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100684444	DDFQULIEOOURHH-UHFFFAOYSA-N	415.581	7.287	50	50	HKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccccc1OCc1ccccc1	102301666	YTXWFKYVIQDZAP-SZXQPVLSSA-N	408.586	6.637	50	50	HKGA	
CCc1ccc(NC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccnc2)cc1	212121279	FAVYVSNVCUSCAA-QNGOZBTKSA-N	419.488	5.042	50	50	HKGA	
C[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccs1	254507336	LDNZQSATYLHQTK-ASHIGOBGSA-N	416.550	5.203	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)c1ccc(Cl)cc1	5683849	BVTFQSYOOVAMFN-OGLMXYFKSA-N	413.908	6.018	50	50	HKGA	
CC[C@@H](C)NC(=O)c1ccccc1SSc1ccccc1C(=O)N[C@H](C)CC	6411756	HRQXTUAMLBQZEY-HZPDHXFCSA-N	416.612	5.543	50	50	HKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccccc2OCc2ccccc2)cc1	4229862	LTPBCSILXBXMFH-MTDXEUNCSA-N	423.516	5.437	50	50	HKGA	
N#C/C(=C/c1ccc(Cl)cc1)c1nc(-c2ccc(Br)cc2)cs1	4257326	UNSLMRLGJFYJDV-ZROIWOOFSA-N	401.716	6.290	50	50	HKGA	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccc(Cl)c(Cl)c1	5725313	XCDYOHWBXFUXSO-VYDYXLCZSA-N	403.353	5.935	50	50	HKGA	
CC(C)(c1ccc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)cc1)C(F)(F)F	799746205	ASAHHCXKQRJSDZ-UHFFFAOYSA-N	415.337	5.174	50	50	HKGA	
N#C/C(=C(/O)c1ccc(-c2ccc(Cl)cc2Cl)o1)c1nc2ccccc2c(=O)[nH]1	19880356	DPZZOIFERDGTIJ-RGEXLXHISA-N	424.243	5.440	50	50	HKGA	
O=C(c1cccc2ccccc12)c1nn(CCCCCBr)c2ccccc12	575415269	CHDPCRSBPAVUIZ-UHFFFAOYSA-N	421.338	5.986	50	50	HKGA	in-vitro
FC(F)(F)/C(=N\SS/N=C(/c1ccccc1)C(F)(F)F)c1ccccc1	1782845	FJRMEXJAIPCPOO-GACBQCINSA-N	408.392	6.301	50	50	HKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3ccc(Br)o3)n2)cc1	4020331	HMCBDJRQMSXEMD-UKTHLTGXSA-N	401.285	5.628	50	50	HKGA	
COc1cc(/C=C(/C#N)c2ccc(Cl)cc2)c([N+](=O)[O-])cc1OCc1ccccc1	12364154	BVSMYKOHLNVOON-ODLFYWEKSA-N	420.852	5.900	50	50	HKGA	
O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	13321523	VLXRHVSEGOJXQB-RWPZCVJISA-N	424.891	5.800	50	50	HKGA	
CC1=C(C#N)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	19770218	FAXRWNAJWABNPK-HOYKHHGWSA-N	417.940	5.291	50	50	HKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	102307462	XLZDQIMWXXVDCX-GEALUFQNSA-N	406.526	5.506	50	50	HKGA	
O=C(N/N=C/c1cccc2ccccc12)c1ccccc1OCc1ccc(Cl)cc1	2632452	WBDKKNAXXDMXAT-JVWAILMASA-N	414.892	5.836	50	50	HKGA	
Cc1ccsc1/C=N/NC(=O)c1cc(C2CC2)nc2ccc(Br)cc12	2730523	CWYCGUWAEDTWKH-UFFVCSGVSA-N	414.328	5.009	50	50	HKGA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@H]3c2ccccc2Cl)cc1	19770410	DOQONIMEIGQFHE-QMHKHESXSA-N	404.897	5.234	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1Cl	752447	WBNPFEOONKHTDF-BFUOFWGJSA-N	411.288	5.202	50	50	HKGA	
Cn1c2ccccc2c2cc(/C=N\NC(=O)c3sc4ccccc4c3Cl)ccc21	32704825	CVCRCTJNEFNSLI-MXAYSNPKSA-N	417.921	5.964	50	50	HKGA	
CC1(C)[C@]2(Cl)[C@@H](Cl)[C@]1(Cl)[C@H](Cl)[C@H](Cl)[C@@]2(Cl)C(Cl)Cl	253947019	DVEYBSZJQZPNLT-DCLIQINVSA-N	413.814	5.599	50	50	HKGA	
CC(C)c1ccc([C@H]2C(C#N)=C(SCc3ccccc3)NC3=C2C(=O)CCC3)cc1	1142231	FVGCKWFQXXJMJD-DEOSSOPVSA-N	414.574	6.172	50	50	HKGA	
N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(-c2ccc(Cl)cc2Cl)cs1	5008838	FQBYCGKUTDXJOJ-KPKJPENVSA-N	402.262	6.089	50	50	HKGA	
CN(Cc1ccccc1)C(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	1462015	RMTDGYDBBWIZOC-GZTJUZNOSA-N	411.288	5.819	50	50	HKGA	
O=P(CCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	2565257	JCAUAUKUBUBNSB-UHFFFAOYSA-N	414.425	5.133	50	50	HKGA	
COc1ccc(/C=C(\C#N)C(=O)Nc2sccc2C(=O)OC(C)C)c2ccccc12	17092229	WYJXSDDMXWKZOX-FOWTUZBSSA-N	420.490	5.021	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1OC	102314144	JFDPMXAAAZBSQG-SLEBQGDGSA-N	416.650	7.407	50	50	HKGA	
CC1(C)OB(c2cc(OC(F)(F)F)cc(O[Si](C)(C)C(C)(C)C)c2)OC1(C)C	169904324	HRJDVIZLZYOVBZ-UHFFFAOYSA-N	418.337	5.268	50	50	HKGA	
O=C(N/N=C/c1ccccc1Br)[C@@H]1[C@@H]2CC/C=C\CC/C=C/CC[C@@H]12	245238024	CXSVWIBMCMBREG-NXRSFJJQSA-N	401.348	5.228	50	50	HKGA	
C/C(=N\NC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc(Br)s1	5829440	GSGKNCKKUYGTCM-SSDVNMTOSA-N	414.328	5.090	50	50	HKGA	
N#C/C(=C\c1cccc2ccccc12)c1nc(-c2ccc(Br)cc2)cs1	16134233	KIVAAIRJOZDWMF-LDADJPATSA-N	417.331	6.790	50	50	HKGA	
CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(C)=O)cc2)ccc1OC1CCCC1	17091440	JBOWGFNOULRFLK-XSFVSMFZSA-N	418.493	5.155	50	50	HKGA	
CCCCSC1=C(C#N)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N1	19884293	BJJRMAAPKRNSSL-HXUWFJFHSA-N	409.580	5.616	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	100689866	UUIKFOIIBMIWEV-HIXSDJFHSA-N	403.567	6.526	50	50	HKGA	
CC1(C)OC[C@H](C[C@@]23CCC(=O)C[C@@H]2CCCC[C@H]3O[Si](C)(C)C(C)(C)C)O1	169836403	NLSNNVNSQHOTDY-YPIYEQTHSA-N	410.671	5.848	50	50	HKGA	
COc1cc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc(OC)c1OC	4263923	HIOIZYRUEHIQQM-OVCLIPMQSA-N	412.898	5.553	50	50	HKGA	
C/C(=N/NC(=O)c1sc2ccccc2c1Cl)c1cccc(NC(=O)C(C)C)c1	673401	XEFKBGRUBYDNJP-CFRMEGHHSA-N	413.930	5.303	50	50	HKGA	
BrC(Br)c1ccccc1C(Br)Br	1670800	LNAOKZKISWEZNY-UHFFFAOYSA-N	421.752	5.263	50	50	HKGA	
C/C(C=O)=C\c1ccc(/C=C(C)/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1	5046992	UDWUKXHAIIVIPT-ZTYZLUKPSA-N	405.544	5.641	50	50	HKGA	
CCN(CC)c1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	666657	FYYZYBYOJWWHOM-LVXARBLLSA-N	411.549	5.418	50	50	HKGA	
O=C(N/N=C/c1cccc2ccccc12)c1ccc(OCc2ccc(Cl)cc2)cc1	4360534	VVVZCGKQPNUVFH-JVWAILMASA-N	414.892	5.836	50	50	HKGA	
CC(C)Oc1cccc(-c2cc(C(=O)Cl)c3cc(Br)ccc3n2)c1	5911144	ICDDDCVQLVDYMB-UHFFFAOYSA-N	404.691	5.831	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2C3(C[C@H]4CC(=O)C=C[C@@]241)SCCCS3	169831183	QUKTZKHOTCXQTE-QEEHTWDDSA-N	410.721	5.889	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CN(Cc2ccccc2)C[C@@H]1O[Si](C)(C)C(C)(C)C	169838486	LLGNPRXNMNDZSO-SFTDATJTSA-N	421.774	6.283	50	50	HKGA	
COc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)[nH]c2c1	4739821	WUGZKLHCZCIBKT-XYOKQWHBSA-N	410.260	6.202	50	50	HKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3ccc(Cl)cc3Cl)n2)cc1OC	9234794	DKSIYQWCJCSMLR-VGOFMYFVSA-N	417.317	6.198	50	50	HKGA	
Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	1195491	AMLDUXYZMTZVBY-XNTDXEJSSA-N	407.813	5.362	50	50	HKGA	
Cc1ccccc1NC(=O)/C(C#N)=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	4722903	NSFCLASXCBITRE-UVTDQMKNSA-N	407.813	5.362	50	50	HKGA	
Clc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1	73373219	QMSFRCFCSRYGLN-UHFFFAOYSA-N	422.315	6.488	50	50	HKGA	in-vitro
CC(/C=C/c1ccccc1)=NNC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1	245240114	OGWDCFIYUCHMPR-KELNTKAXSA-N	417.896	5.411	50	50	HKGA	
N#C/C(=C\c1ccc(-c2c(Cl)cccc2Cl)o1)c1nc(O)c2ccccc2n1	4453270	LIJLWKGXXBXNMU-ZRDIBKRKSA-N	408.244	5.966	50	50	HKGA	
CCCCCCCCN(CCCCCCCC)C(=O)c1ccc(B(O)O)c(Cl)c1	169744104	XWRCGEQBYRUPAU-UHFFFAOYSA-N	423.834	5.183	50	50	HKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1cc2ccccc2nc1Cl	3207785	MSYQOVVVNNJWHZ-CVKSISIWSA-N	415.880	5.084	50	50	HKGA	
COc1ccc(/C=C/C(=N\NC(=O)c2cccc(Cl)c2)c2ccc(OC)cc2)cc1	4957044	MXLGWPXCLBCPFV-KKUFIWLVSA-N	420.896	5.205	50	50	HKGA	
Nc1cc(Br)ccc1SSc1ccc(Br)cc1N	95494783	QKGJYQWMAQOPIA-UHFFFAOYSA-N	406.168	5.175	50	50	HKGA	in-vitro
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)[C@H]1CC(C)C	1189084	VEWBUIIFPDOYCO-QGZVFWFLSA-N	402.947	5.120	50	50	HKGA	
N#C/C(=C/c1ccc(-c2ccccc2C(=O)O)o1)C(=O)Nc1ccc2ccccc2c1	13801565	QADAIOJDZRIZDM-JXAWBTAJSA-N	408.413	5.344	50	50	HKGA	
N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccc(Cl)cc2)[C@H]2C[C@H](c3ccccc3)CC=C12	230090893	JMYWIVNKCJWOBR-RZFNWQHOSA-N	410.908	5.327	50	50	HKGA	
CCc1ccc([C@H]2C(C#N)=C(SCC(=O)c3ccccc3)NC(C)=C2C(C)=O)cc1	1199020	KYFNJORLZVCZGQ-DEOSSOPVSA-N	416.546	5.150	50	50	HKGA	
N#C/C(=C\c1ccccc1Cl)c1ccc(/C(C#N)=C/c2ccccc2Cl)cc1	2549194	WSYSBNSQQGOCRY-JFMUQQRKSA-N	401.296	7.122	50	50	HKGA	
N#C/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1ccc(F)cc1	5050147	LWWMZOYZXQOWSB-XFXZXTDPSA-N	401.224	5.938	50	50	HKGA	
Cc1cccc2cc(/C=C(\C#N)c3nc(-c4ccc(Cl)cc4)cs3)c(Cl)nc12	16511827	VGFUTPUHTHZRQP-LICLKQGHSA-N	422.340	7.038	50	50	HKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC(=O)[C@H]2I	254567986	YGZHYCOOWCXHBO-WEYWOMDKSA-N	400.344	5.402	50	50	HKGA	
COc1ccc(C2=C(C=C(C#N)C#N)[C@H](c3ccccc3)c3ccccc3O2)cc1OC	727385	VRFVTZWTWFUBBJ-AREMUKBSSA-N	420.468	5.613	50	50	HKGA	
CCC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)N/N=C/c3ccc(Cl)cc3Cl)c2C1	9015120	SOIWYKDTSASMCE-HJQVIKLGSA-N	407.345	5.022	50	50	HKGA	
O=C1c2ccccc2[C@H](c2c(-c3ccc(F)cc3)[nH]c3ccccc23)N1CCCCl	334162578	AVTRPSSBZXBGHI-XMMPIXPASA-N	418.899	6.148	50	50	HKGA	
CC(C)(C)c1cc(/C=N/NC(=O)c2cc(-c3cccs3)n[nH]2)cc(C(C)(C)C)c1O	945820	XXUAAVWEWNHOBD-ZMOGYAJESA-N	424.570	5.203	50	50	HKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2)cc1	4330595	WRNRXHUMAOOENW-GTPWMTBTSA-N	422.912	5.145	50	50	HKGA	
CCOc1ccc(-c2csc(/C(C#N)=C\Nc3cc(OC)ccc3OC)n2)cc1	15659385	TVMKWQORNKFLSJ-SSZFMOIBSA-N	407.495	5.203	50	50	HKGA	
Cc1ccc(-c2ccc(/C=C(/C#N)c3ccc([N+](=O)[O-])cc3)o2)cc1Br	16361169	HMUNKOYFDBZMRN-YBEGLDIGSA-N	409.239	5.990	50	50	HKGA	
CC1=C(C#N)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19760852	SFTXPIOPPXTVMQ-VFNWGFHPSA-N	409.316	5.879	50	50	HKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	253499819	OTVRYZXVVMZHHW-ROJYRTSDSA-N	405.110	8.635	50	50	HKGA	biogenic
CC(C)Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Cl)cc3Cl)[nH]n2)cc1	4994745	IJQKVPAOYXMYGD-WYMPLXKRSA-N	415.324	5.346	50	50	HKGA	
CCCCCCc1ccc(/C(C)=N/NC(=O)CSc2nc3ccccc3[nH]2)cc1	5351186	NAKPBCVSHMBJBN-YZSQISJMSA-N	408.571	5.318	50	50	HKGA	
C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1)c1ccc(Cl)c(Cl)c1	5725317	XCDYOHWBXFUXSO-BQPYXOOQSA-N	403.353	5.935	50	50	HKGA	
N#CC1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccsc1	2573643	DOBLYEPPSNGRBD-SFHVURJKSA-N	415.440	5.072	50	50	HKGA	
N#C/C(=C\c1cc2ccccc2nc1Cl)c1nc(-c2ccc(Cl)cc2)cs1	4154923	BFSGGEMHAQXPTG-MHWRWJLKSA-N	408.313	6.729	50	50	HKGA	
Cn1c(/C(C#N)=C\c2ccc(OCc3c(F)cccc3Cl)cc2)nc2ccccc21	6143396	CFHUMRGXXOLTFT-LGMDPLHJSA-N	417.871	6.009	50	50	HKGA	
CC1=C(C#N)[C@H](c2ccccc2Br)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19770369	IOCVAIQEYVKTSH-AOMKIAJQSA-N	419.322	5.334	50	50	HKGA	
CCCCOc1ccc(/C=C(\C#N)c2nc(O)c3cc(Cl)ccc3n2)cc1OC	4426910	KNQPSXNSVIGIRB-XNTDXEJSSA-N	409.873	5.240	50	50	HKGA	
CCCCOc1ccc(N/C=C(\C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1	16671894	JGYDKWSXRCFGJT-SAPNQHFASA-N	420.494	5.874	50	50	HKGA	
BrCc1ccc(-c2cccc(-c3ccc(CBr)cc3)c2)cc1	3123612	MNPMXMRZKKEAIC-UHFFFAOYSA-N	416.156	6.810	50	50	HKGA	
N#C/C(=C\c1ccc(OCc2c(F)cccc2Cl)cc1)c1nc2ccccc2[nH]1	4726086	JLFMUAVKSTZGEK-FOWTUZBSSA-N	403.844	5.999	50	50	HKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3cc4ccccc4nc3Cl)n2)cc1	22780676	XFMYQPTYYVUCEZ-LDADJPATSA-N	417.921	6.475	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(OC)ccc1OC	102316517	MENZMFSACQTXOI-YYADALCUSA-N	418.622	6.635	50	50	HKGA	
Cc1scc(C(=O)N/N=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)c1C	6825315	VCHBWZWHBXHHEJ-DHRITJCHSA-N	414.534	5.041	50	50	HKGA	
N#C/C(=C/c1cccc(Cl)c1)c1nc(-c2ccc(Br)cc2)cs1	16511792	GGHPEBWEZACFNE-ZSOIEALJSA-N	401.716	6.290	50	50	HKGA	
CO[C@H]1C=C([C@]2(O[Si](C)(C)C(C)(C)C)C(=O)C(OC(C)C)=C2OC(C)C)CCC1	169834820	YIQHZDQHIQCXOU-JPYJTQIMSA-N	424.654	5.517	50	50	HKGA	
N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc(-c2ccco2)cs1	16362048	FVPOIOQYGBJAAD-XMHGGMMESA-N	420.497	6.320	50	50	HKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)c3ccc(Br)cc3)cc2)cc1	2566387	GQOCYZKFXQMKON-ZVHZXABRSA-N	423.310	5.100	50	50	HKGA	
N#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccncc1)c1nc2ccccc2s1	5059427	XQVUYEUMMLDJFB-JXAWBTAJSA-N	405.486	5.608	50	50	HKGA	
COc1cc(CNc2ccc(S(F)(F)(F)(F)F)cc2)c([N+](=O)[O-])cc1O	225640919	ARBHZWVIZODBIO-UHFFFAOYSA-N	400.325	5.579	50	50	HKGA	
COc1ccc([C@]23C[C@@H](c4ccccc4)Sc4ccccc4N2C(=O)[C@H]3Cl)cc1	252428295	WYALWLRESQFCSG-ZDXQCDESSA-N	421.949	5.782	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	257355539	BDIJWGREUGQQQQ-FMJPLOLTSA-N	404.711	6.989	50	50	HKGA	
COc1cc(/C=C(/C#N)c2ccc(Cl)cc2)ccc1OCc1ccc(C(=O)O)cc1	2995421	MWYHYDJLOMSNLS-NDENLUEZSA-N	419.864	5.690	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)C(Cl)(Cl)[C@@H](Cl)[C@]2(Cl)C1(Cl)Cl	100660234	WYWVVTLYTRGVAC-VPENINKCSA-N	404.162	5.613	50	50	HKGA	
Cc1cc(C)c(Cc2c(C)cc(C)c(C=C(C#N)C#N)c2C)c(C)c1C=C(C#N)C#N	631105	ATOPZJBOPDNOSX-UHFFFAOYSA-N	404.517	5.989	50	50	HKGA	
CCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)c(OCC)c1	4645107	KERDGAGZGPZAGF-BOPFTXTBSA-N	410.926	6.325	50	50	HKGA	
C/C(=N\NC(=O)c1ccncc1)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C	2081065192	VQKFSRAIZXMPGG-CSBZXJKXSA-N	419.613	6.012	50	50	HKGA	
CCCCCCCc1ccc(C(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1	2837393	XCBHERSQSBMEJI-UHFFFAOYSA-N	414.549	5.941	50	50	HKGA	
COc1cc(/C=C(/C#N)c2nc3ccccc3n2C)ccc1OCc1ccc(C)cc1	4423412	KFFVFKAMDGQFRO-STZFKDTASA-N	409.489	5.534	50	50	HKGA	
O=C(O)C[C@@H](c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100127132	BPKSREVSCKWLSJ-SANMLTNESA-O	411.461	5.197	50	50	HKGA	
CC[C@H]1[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3C(O[Si](C)(C)C)=CC[C@@H]3[C@H]2C[C@H]1C	169830686	XVJXEMQNJKTVAP-NGCMVGOOSA-N	422.802	7.450	50	50	HKGA	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1C	223167043	VSNGSQPORYIRAY-ATVHPVEESA-N	410.395	6.128	50	50	HKGA	
COc1ccc(Cl)cc1-c1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)o1	25694958	GBJUDNCSXJSBEV-JOCHJYFZSA-N	422.912	5.736	50	50	HKGA	
CCCCc1c(C)nc(NN=Cc2ccc(N(CCCl)CCCl)cc2)nc1C	257347018	MRHWOQLXUFKWFV-UHFFFAOYSA-N	422.404	5.166	50	50	HKGA	
N#C/C(=C\Nc1cccc([N+](=O)[O-])c1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	2906153	OSRRNUWSLLEDKE-HMMYKYKNSA-N	424.485	6.362	50	50	HKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)c3nc(-c4ccco4)cs3)o2)c([N+](=O)[O-])c1	5014293	VKPAMRKYSUANSQ-GXDHUFHOSA-N	403.419	5.944	50	50	HKGA	
O=C(N/N=C/c1ccccc1C(F)(F)F)c1cc(-c2ccc3ccccc3c2)n[nH]1	5125836	LQGVZYOWEBDDFX-LGJNPRDNSA-N	408.383	5.013	50	50	HKGA	
COc1ccc(-c2ccc(/C=N/NC(=O)Cc3cccc4ccccc34)o2)cc1Cl	2902740	QNMZNVNLBXZBHE-CVKSISIWSA-N	418.880	5.455	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(F)c1	102290159	JUQRONUMVPJRRF-HPNDGRJYSA-N	404.614	7.537	50	50	HKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H](C)[C@](OO)(C(C)=O)[C@@]4(C)CC[C@H]32)C1	1772491670	SZGJLABGQCABNH-XDQLJBKASA-N	406.563	5.024	50	50	HKGA	
CCCN(CCC)c1ccc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1	17090270	IQICBQUTQDXLFM-NBVRZTHBSA-N	415.459	5.877	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2C3(C[C@@H]4CC(=O)C=C[C@]421)SCCCS3	216492964	QUKTZKHOTCXQTE-BOLBYERCSA-N	410.721	5.889	50	50	HKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)[C@@H]1c1sccc1C	1199136	FYKMWZLEUMVKLX-NRFANRHFSA-N	422.575	5.266	50	50	HKGA	
N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)[C@H]1c1ccc(Cl)c(Cl)c1	2494717	MVEQSXUVRMOYFT-GOSISDBHSA-N	401.680	6.018	50	50	HKGA	
CCOc1ccccc1/C=N/NC(=O)c1ccccc1OCc1ccc(Cl)cc1	4365477	OHLMRJBAVKGHEY-MFKUBSTISA-N	408.885	5.082	50	50	HKGA	
CCc1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	753659	YVSYNIBPCWPKOG-CYFREDJKSA-N	402.925	5.788	50	50	HKGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)Cc2cccc3ccccc23)cc1	4260033	KKQSHMQTYMEAIG-MTDXEUNCSA-N	422.484	5.060	50	50	HKGA	
CCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(OC)cc2)c1	102279767	WHEMNJNWIZHZTB-XIEYBQDHSA-N	410.514	5.115	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(Cl)cc1	102315303	IBVQVCUMDDMUQA-HPNDGRJYSA-N	421.069	8.052	50	50	HKGA	
N#C/C(=C\c1cc2ccccc2nc1Cl)c1nc(-c2ccc3c(c2)OCO3)cs1	16671879	SDGLAJDNFDPGFQ-LZYBPNLTSA-N	417.877	5.805	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(C)cc1	102314162	HYXMWNWBIRGSLT-SLEBQGDGSA-N	400.651	7.707	50	50	HKGA	
N#C/C(=C\c1cccc(Oc2ccccc2)c1)c1nn(-c2ccccc2)c(N)c1C#N	5042431	IUVRBOKAHFTCEP-XMHGGMMESA-N	403.445	5.183	50	50	HKGA	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2OC/C=C/c2ccccc2)cc1C	17087996	AVVGOKNQNODAGT-DQENYUKPSA-N	408.501	5.941	50	50	HKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)c1	5059205	KCDLBYUDHCXPTB-HMAPJEAMSA-N	413.521	5.655	50	50	HKGA	
Cc1cc(OCc2ccc(/C=C(\C#N)C(=O)N[C@H](C)c3ccccc3)o2)ccc1Cl	17092489	ZELRBHIINNUFDH-HNMKQIAWSA-N	420.896	5.605	50	50	HKGA	
CO[C@@H]1C=C([C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C(OC(C)C)=C2OC(C)C)CCC1	169834827	YIQHZDQHIQCXOU-FDDCHVKYSA-N	424.654	5.517	50	50	HKGA	
CC(C)(C)c1ccc(/C=N/NC(=O)COc2c(Cl)cc(Cl)cc2Cl)cc1	2941815	IIAVTPBEEOYMKE-AUEPDCJTSA-N	413.732	5.473	50	50	HKGA	
O=C(N/N=C/c1ccc(Cl)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	19799915	FIYIMUFNOHCLRQ-VULFUBBASA-N	420.299	5.973	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1OCC	102290182	KRXYCQJTZMYVHK-XTCLZLMSSA-N	402.623	7.017	50	50	HKGA	
CN(C)c1cccc(N(C)C)c1-c1ccccc1P(c1ccccc1)c1ccccc1	205869980	BGAVYUHVZHVUKO-UHFFFAOYSA-N	424.528	5.244	50	50	HKGA	
CC(C)CCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1	498051086	OIDNDRMIPRZHCF-UHFFFAOYSA-N	413.339	5.872	50	50	HKGA	
O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cc(Cl)c(O)c(Cl)c1	20530033	CGLLSSLOFSQTCJ-FSJBWODESA-N	401.249	5.255	50	50	HKGA	
CCOc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1	713554	OBRACEGQFOYQHW-JOCHJYFZSA-N	419.912	5.043	50	50	HKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)Cc3cccc4ccccc34)cc2)cc1	4210067	HZIIJUUHQZPBEB-MTDXEUNCSA-N	422.484	5.060	50	50	HKGA	
Nc1c(Br)cccc1SSc1cccc(Br)c1N	216702035	UAADIQRYKPXKNZ-UHFFFAOYSA-N	406.168	5.175	50	50	HKGA	
CC(=O)N/C(=C\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102311477	PDTKXRINOMUTLC-XAYXJRQQSA-O	422.488	5.115	50	50	HKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2)cc1	2584929	SZHFCIXLTDTFQS-WPWMEQJKSA-N	408.457	5.131	50	50	HKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2c3ccccc3cc3ccccc23)cc1	4229648	WPSHFRSEORQGAB-RDRPBHBLSA-N	417.512	6.164	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1)c1ccccc1Cl	5359026	RKORYIAZAMVIDA-WGOQTCKBSA-N	414.896	5.551	50	50	HKGA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)o1	1195605	AUTMGGJJMDCYFR-RAXLEYEMSA-N	423.812	5.062	50	50	HKGA	
COc1cc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)ccc1OCc1ccccc1C#N	16383900	WNCCSIQWQQQYPT-MTJSOVHGSA-N	420.472	5.395	50	50	HKGA	
COc1ccc(/C=C(\C#N)Sc2nc3ccccc3s2)cc1Br	2871310	QPRNOGXUEWZTBA-XYOKQWHBSA-N	403.326	5.724	50	50	HKGA	
N#C/C(=C\NCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102312399	CJHMYOVFBWCHPE-WEMUOSSPSA-N	419.488	5.135	50	50	HKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)Cc2ccccc2)cc1	2531074	AKNPRAUEJYJDLE-MTDXEUNCSA-N	422.484	5.060	50	50	HKGA	
COc1ccc(-c2ccc(/C=C(\C#N)c3nc4cc(C)ccc4[nH]3)o2)c([N+](=O)[O-])c1	5018740	SZUXVIQEDBNULA-GXDHUFHOSA-N	400.394	5.112	50	50	HKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)c1	5059198	GYPUPCQKTWWOFF-WJDWOHSUSA-N	417.421	5.108	50	50	HKGA	
Br[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1SS[C@H]1[C@H]2CC[C@@H](C2)[C@H]1Br	245309763	GDJQKRKZFGZASH-VZEXLTRBSA-N	412.256	5.492	50	50	HKGA	
Cc1cc(-c2ccc(/C=C(/C#N)c3nc4cc(C)c(C)cc4[nH]3)o2)c([N+](=O)[O-])cc1C	4809694	FVZBPWDMNLAERB-BOPFTXTBSA-N	412.449	6.029	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(c1c(F)cccc1F)C(N)=C(C#N)[C@H]2c1ccccc1F	720244	KMNKMQABXOTRQH-HXUWFJFHSA-N	423.438	5.045	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@@H](Cl)[C@@H](Cl)C[C@H]3[C@@]1(Cl)C2(Cl)Cl	103677420	BIWJNBZANLAXMG-MKSDYUIYSA-N	409.782	5.683	50	50	HKGA	
CCOC(=O)N1CCC[C@H](C(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)C1	170593818	GTHBJPOSCOXVQU-NSHDSACASA-N	402.385	5.151	50	50	HKGA	
COc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3cccc(Cl)c3Cl)o2)cc1	5051478	RUXJCLWRLFBKIV-QBFSEMIESA-N	413.260	5.808	50	50	HKGA	
Cn1c(-c2ccc(F)cc2)c([C@H]2c3ccccc3C(=O)N2CCCl)c2ccccc21	334162586	AZNNWAUGIBSYKL-XMMPIXPASA-N	418.899	5.768	50	50	HKGA	
Cc1cc([C@H]2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c(C)s1	2520970	UNXNLPMRTWRMNT-NRFANRHFSA-N	403.551	5.306	50	50	HKGA	
CC[C@H](C)Oc1c(Br)cc(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC	16319945	GDYBWQLOUBXQDD-LWLPBDFMSA-N	420.734	6.353	50	50	HKGA	
Cc1cccc(C(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)c1	4260114	WJYMEGVVQORPGQ-WPWMEQJKSA-N	408.457	5.131	50	50	HKGA	
O=C(N/N=C/c1cccc(Cl)c1Cl)c1cc(-c2ccc3ccccc3c2)n[nH]1	5125832	QFMRTPVRQLBHQT-WYMPLXKRSA-N	409.276	5.301	50	50	HKGA	
Cc1ccc(-c2ccc(/C=C(/C#N)C(=O)NCc3ccccc3)o2)c(Br)c1	22135471	ONFIDLZTMBFRCQ-ATVHPVEESA-N	421.294	5.241	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(N(C)C)cc1	102285043	TVYRYOJEHQNDTQ-XTCLZLMSSA-N	401.639	6.684	50	50	HKGA	
CCCCOc1ccc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	2165825	VRDXKNWMWYWCNM-RUTRRBQKSA-N	416.521	5.450	50	50	HKGA	
CC1(C)[C@H]2CC=C(O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H]1C(=O)[C@@H](O)CC[C@@]1(C)C(=O)C2	169833926	WPGLVZFYDJTAET-YEFFADOVSA-N	420.666	5.264	50	50	HKGA	
CC(=C/c1ccccc1)/C=N/NC(=O)c1ccccc1OCc1ccc(Cl)cc1	2543747	MRBSPJUMRWFREJ-BIJLSAQLSA-N	404.897	5.738	50	50	HKGA	
N#C/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1nc(-c2ccco2)cs1	16319714	CSFXCVJEBFGUIR-MDWZMJQESA-N	413.285	7.034	50	50	HKGA	
C=C[C@H](C)C[C@@H](O)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169835315	WUOLPYUEBRNSNI-XUZZJYLKSA-N	410.674	5.162	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)c1ccc(Cl)cc1	5353801	SQPCJTYHRKHKMI-LSHDLFTRSA-N	407.688	5.191	50	50	HKGA	
C=C(C)C(=O)O[C@@]1(C#CC(C)(C)OOC(C)(C)CCC)C[C@H]2CC[C@@]1(C)C2(C)C	229675255	LTVYYZVESNBABP-NGXZDTIWSA-N	404.591	6.000	50	50	HKGA	
CCC[C@H](C)/C=N\NC(=O)c1cc(-c2ccc(CC)cc2)nc2c(Cl)cccc12	17087816	BJUMEMYELZHQPC-FFGRAEKCSA-N	407.945	6.269	50	50	HKGA	
N#C/C(=C/Nc1cccc(C(F)(F)F)c1)c1nc(-c2ccc3c(c2)OCO3)cs1	100408153	HQAAYJWSJFPELO-LCYFTJDESA-N	415.396	5.534	50	50	HKGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1CCN(Cc2cnc3cc([Si](C)(C)C)oc3c2)C1	169794243	FYIVFWBKWAFZGA-QGZVFWFLSA-N	418.730	5.217	50	50	HKGA	in-vitro
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)c1cc2ccccc2o1	2597702	MJZZQTBJCQPVQK-AFUMVMLFSA-N	418.836	5.069	50	50	HKGA	
Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccc(Cl)cc1	2855382	YCVUZRKBKPNGEJ-SFQUDFHCSA-N	410.304	5.947	50	50	HKGA	
CC[Si](CC)(CC)OC(C)(C)[C@@H](C)CP(=O)(c1ccccc1)c1ccccc1	198111400	MIKIXTFPADAALY-NRFANRHFSA-N	416.618	6.437	50	50	HKGA	in-vitro
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](N)C=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@@]12C	257350326	WIKSGAWKTUOFRC-UMUIBFEKSA-N	420.125	7.572	50	50	HKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)Cc3cccc4ccccc34)cc2)cc1	2553150	RLCFATKKIBHJRN-MTDXEUNCSA-N	408.501	5.420	50	50	HKGA	
N#C/C(=C/c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1)c1nc2ccccc2s1	13124714	RWZROUGAIMYXDL-GDNBJRDFSA-N	416.414	5.017	50	50	HKGA	
Cc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1cccc(Cl)c1	15012362	PRICWSKUHOFWIJ-BOPFTXTBSA-N	410.304	5.947	50	50	HKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](C[C@@H]4O[C@H]4[C@@]24OC(C)(C)O[C@@H]14)[C@@H]3O[Si](C)(C)C(C)(C)C	257358630	VOMARVMZUMRSOP-DZAMAHTHSA-N	422.682	5.655	50	50	HKGA	
CCCCCCCCOc1cc(CBr)c(OC)cc1CBr	2548290	RJQMAKONXJAZGF-UHFFFAOYSA-N	422.201	6.224	50	50	HKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2C)ccc1OCc1ccc(Cl)cc1	4347352	AIABYWGZFFIKAN-CVKSISIWSA-N	422.912	5.390	50	50	HKGA	
CCOc1ccc(/C=N/NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1	5593033	LLJNAFFBIMOHJY-WPWMEQJKSA-N	409.489	5.373	50	50	HKGA	
Cc1ccccc1C(=O)N/N=C/c1ccccc1OCc1ccc(Br)cc1	2816622	DUISAYHFQOLJQU-ZVHZXABRSA-N	423.310	5.100	50	50	HKGA	
O=C(CCn1c2ccc(Cl)cc2c2cc(Cl)ccc21)N/N=C/c1ccco1	1305848	WQFHMXJMZHKWED-FSJBWODESA-N	400.265	5.235	50	50	HKGA	
Cc1ccc([C@@H]2C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)s1	2846522	UEACOYIFSZYRLO-FQEVSTJZSA-N	423.969	5.651	50	50	HKGA	
CC(C)(C)[Si](C)(C)OCc1ccc(Br)cc1NC(=O)c1ccccn1	170606071	JIXPKDSODNXWIX-UHFFFAOYSA-N	421.411	5.618	50	50	HKGA	
CC(C)COc1cccc(-c2cc(C(=O)N/N=C/c3ccco3)c3ccccc3n2)c1	679826	PTGRFMYYYDCBDQ-CVKSISIWSA-N	413.477	5.294	50	50	HKGA	
COc1ccc2nc(Cl)c(/C=C(\C#N)c3nc(-c4ccccc4)cs3)cc2c1	4991524	OKZJVHQWIOLXDF-LICLKQGHSA-N	403.894	6.084	50	50	HKGA	
O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1cccc(Cl)c1Cl	2907068	GKAFTBQVQPGCSW-LSHDLFTRSA-N	420.123	5.610	50	50	HKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2s1)c1ccc(Cl)cc1Cl	28351093	SUAHVNAEQSUOHB-UFFVCSGVSA-N	410.351	5.236	50	50	HKGA	
C/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1ccccc1C#N	102310794	KEJYAXFLOCLTFN-GHVJWSGMSA-N	419.488	5.826	50	50	HKGA	
Cc1ccc([C@H]2C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)s1	2846521	UEACOYIFSZYRLO-HXUWFJFHSA-N	423.969	5.651	50	50	HKGA	
CC(/C=N/NC(=O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1)=C\c1ccccc1	5297210	PJTSVKYELADQDQ-MASJCKQESA-N	406.489	5.148	50	50	HKGA	
C[C@H](CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1	2539469	WGOBPPNNYVSJTE-HSZRJFAPSA-N	412.453	5.641	50	50	HKGA	
CC[C@@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C	114352529	APDYCXHWLFNHSH-JOCHJYFZSA-N	410.558	5.232	50	50	HKGA	
CCOC(=O)C1=C(C)NC(SCc2ccc(F)cc2)=C(C#N)[C@H]1c1cccs1	663712	FVBBPFAGEHEDIS-IBGZPJMESA-N	414.527	5.080	50	50	HKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)c3ccccc3Br)cc2)cc1	2533936	AFYGLASQLYDWEW-ZVHZXABRSA-N	423.310	5.100	50	50	HKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)c3cc(-c4cccs4)n[nH]3)ccc21	5072712	GEFGPPOZKYEZFV-ZVHZXABRSA-N	413.506	5.030	50	50	HKGA	
CCOc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1	4360651	DRNHFEITWCMGES-MFKUBSTISA-N	408.885	5.082	50	50	HKGA	
CCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(C(C)C)cc3)n[nH]2)cc1	4527976	MXCOPWWEBXQXCY-PCLIKHOPSA-N	404.514	5.143	50	50	HKGA	
N#C/C(=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)c1ccc(Cl)cc1	4739674	KJCWUQHQZZCVKI-AQTBWJFISA-N	406.844	5.561	50	50	HKGA	
C[C@H]1C[C@@H](N(C(=O)CCl)c2ccccc2)c2ccccc2N1C(=O)c1ccco1	72406665	AWUBWQUOONPYFZ-OXJNMPFZSA-N	408.885	5.032	50	50	HKGA	
O=C(c1ccc(F)cc1)[C@H](Br)[C@H](Br)c1ccc(F)cc1	2510729	MDNPWHBTZZOMEX-ZIAGYGMSSA-N	404.048	5.047	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@@]21C	6844021	OTVRYZXVVMZHHW-DPAQBDIFSA-N	405.110	8.635	50	50	HKGA	biogenic,in-vivo
CCOC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)c3nc4cc(C)ccc4[nH]3)c2C)cc1	12393045	ARKIMOSVBSSZJC-STZFKDTASA-N	424.504	5.520	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H](C(=O)C[C@@H]2c3ccccc3-c3cncn32)CC1	498051065	GOOPSUHVUQCLDT-DBXWQHBBSA-N	410.634	5.993	50	50	HKGA	
N#C/C(=C\c1c(OCc2ccccc2)ccc2ccccc12)C(=O)Nc1ccccc1F	2970381	LOCIZXKYSGWSOC-LTGZKZEYSA-N	422.459	6.104	50	50	HKGA	
C=CCOc1cccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)c1	4365502	YGNNOBMYMSJWJH-WGOQTCKBSA-N	420.896	5.248	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(C(=O)OC)cc1	102315990	UMERVCXKRFGFAO-YYADALCUSA-N	416.606	6.405	50	50	HKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3cccc(C)c3C)c2C)c1	5059239	LEIOYLLREDOXRC-HMAPJEAMSA-N	413.521	5.655	50	50	HKGA	
CCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1C	4342265	BEHFVVWEZICVCX-KGENOOAVSA-N	409.489	5.913	50	50	HKGA	
N#C/C(=C/c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1)c1ccc(F)cc1	12364121	VMVJTJQWJRUTBO-GRSHGNNSSA-N	407.828	5.820	50	50	HKGA	
CC[C@@H](C)Oc1c(Br)cc(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC	16319944	GDYBWQLOUBXQDD-WPBJZHHJSA-N	420.734	6.353	50	50	HKGA	
COc1cccc(CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	101021112	VVCIWCBWICOTCL-UHFFFAOYSA-N	411.505	5.622	50	50	HKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccco3)[nH]n2)cc1	102302486	MGCYVOMFZNNEBM-JJIBRWJFSA-N	408.502	5.173	50	50	HKGA	
COc1ccc(-c2cc(C(=O)Oc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1	863005	CMMTZVMUXCFFDL-UHFFFAOYSA-N	400.390	5.038	50	50	HKGA	aggregator
FS(F)(F)(F)(F)c1ccc2oc(-c3ccccc3Br)nc2c1	103860803	JCPZWTCKYQDJDQ-UHFFFAOYSA-N	400.166	6.915	50	50	HKGA	
CC(=C/c1ccccc1)/C=N/NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1	2513445	LXKXUBIRXZUYCI-BIJLSAQLSA-N	404.897	5.738	50	50	HKGA	
COc1ccc2nc(Cl)c(/C=C(\C#N)c3nc(-c4ccc(C)cc4)cs3)cc2c1	16511598	AOHHOSFENLPCCG-VCHYOVAHSA-N	417.921	6.393	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	752439	PIHXPSIGKICQTR-XOBRGWDASA-N	411.288	5.202	50	50	HKGA	
Cc1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3ccccc3)o2)c(Br)c1	22130505	GUCJBXMPTXMUOZ-QINSGFPZSA-N	407.267	5.563	50	50	HKGA	
Cn1c(-c2ccccc2)c([C@H]2c3ccccc3C(=O)N2CCCl)c2ccccc21	334163132	MFTRAJCHBUBTFF-XMMPIXPASA-N	400.909	5.629	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@H](C[C@H](Cl)[C@@H]3Cl)[C@@]1(Cl)C2(Cl)Cl	103677425	BIWJNBZANLAXMG-GDDRHWCWSA-N	409.782	5.683	50	50	HKGA	
Cc1cccc(C(=O)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc23)c1	2531469	VXEKHTZVXPATML-OGLMXYFKSA-N	422.484	5.440	50	50	HKGA	
Cc1ccccc1NCC(=O)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1	4982149	NAPXKIRUIUYHAS-MYKKPKGFSA-N	402.281	5.124	50	50	HKGA	
CC1=C(C#N)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	19770217	FAXRWNAJWABNPK-UUOWRZLLSA-N	417.940	5.291	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](Cl)C=C[C@]4(C)[C@H]3CC[C@]12C	257348954	KIKFBHZFFZVAFR-BRKVWLPFSA-N	405.110	8.491	50	50	HKGA	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1cc(-c2ccccc2)nc2ccccc12	2236155	QQSLRVPQTQGTFA-VULFUBBASA-N	420.299	5.973	50	50	HKGA	
COc1cccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c1	5671062	ONVZCRGNEJWMAV-CVKSISIWSA-N	415.880	5.328	50	50	HKGA	
CCCCCCCCNC(=O)/C(C#N)=C\c1c(C)n(CCCN(C)C)c2ccccc12	215968938	XXRLIGWROLDOLS-QOCHGBHMSA-N	422.617	5.285	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(OC)ccc1O	102290638	SFNXYUSGWZLTAZ-LKUDQCMESA-N	404.595	6.332	50	50	HKGA	
CC(C)(C)[Si](C)(C)OC[C@H]1CCN(Cc2cc(Br)cnc2Cl)C1	169794117	XZWUVOOFVKMADR-ZDUSSCGKSA-N	419.867	5.341	50	50	HKGA	in-vitro
CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)C(N)=C(C#N)[C@H]2c1ccc(Cl)cc1	2542338	DJTSIHICRBDNDS-OAQYLSRUSA-N	418.928	5.103	50	50	HKGA	
COc1cc(/C=C(\C#N)c2nc(-c3ccc(Br)cc3)cs2)ccc1O	8951826	JBQKATSXSZCWKK-RIYZIHGNSA-N	413.296	5.351	50	50	HKGA	
CCc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(-c4ccccc4)cc3)[nH]n2)cc1	9123688	LLBPMNXSXHZUQN-OVVQPSECSA-N	408.505	5.460	50	50	HKGA	
C[C@@H]1C[C@@H]2[C@@H]([C@@H]3CC=C(O[Si](C)(C)C)[C@@H]4CCC[C@H]4[C@]31O[Si](C)(C)C)C2(C)C	169834100	LJKAYZYHIHOVCQ-UOPPAPRSSA-N	420.786	7.060	50	50	HKGA	
CCOC(=O)C1=C(c2ccccc2)NC(SC)=C(C#N)[C@H]1c1ccccc1Cl	2204395	JJGHNIUPCRQTLF-GOSISDBHSA-N	410.926	5.099	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@H](Cl)[C@H](Cl)C[C@H]3[C@@]1(Cl)C2(Cl)Cl	30728345	BIWJNBZANLAXMG-VXICSHNLSA-N	409.782	5.683	50	50	HKGA	in-vitro
CC(C)(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1	2695717	DROBRXXGGWEPET-MTDXEUNCSA-N	407.517	5.963	50	50	HKGA	
N#C/C(=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1)c1ccc(Br)cc1	16400103	UWXJMBWCSUHGMI-LCYFTJDESA-N	413.202	5.821	50	50	HKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)C(=O)Nc1cccc2ccccc12	2552883	HWYWBNGJFRHCPF-OGLMXYFKSA-N	417.468	5.235	50	50	HKGA	
O=C(N/N=C\c1ccc2ccccc2c1)c1ccc(COc2ccc3c(c2)CCC3)o1	30860506	SVXPZUCBUPMPKL-YUMHPJSZSA-N	410.473	5.264	50	50	HKGA	
Cc1ccccc1P([C]1[CH][CH][CH][C]1[C@H](c1ccccc1)N(C)C)c1ccccc1C	100032609	SDOVYMDJGMFXMS-NDEPHWFRSA-N	410.521	5.772	50	50	HKGA	
O=C1c2ccccc2[C@@H](c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1CCCl	334162922	HEOUKVPKLUZLGN-QHCPKHFHSA-N	421.327	6.272	50	50	HKGA	
Cc1cccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)c2C)c1C	2859916	ZTBGRUHVNCMGHX-MOSHPQCFSA-N	403.913	5.910	50	50	HKGA	
CC(=O)N(C(C)=O)C1=C(C#N)[C@@H](c2ccc(Cl)cc2)c2ccc3ccccc3c2O1	1110944	SFWAIPFJWYUTOE-QFIPXVFZSA-N	416.864	5.148	50	50	HKGA	
CCCCSC1=C(C#N)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1	13284548	MOKCTLBUKZHVEA-QGZVFWFLSA-N	407.366	5.956	50	50	HKGA	
N#C/C(=C\c1cccc(Br)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	15685763	UKBKZCYWQCQLSQ-RIYZIHGNSA-N	412.268	5.545	50	50	HKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	102307775	AIZBPIOIJONBCQ-KOEQRZSOSA-N	414.933	5.760	50	50	HKGA	
N#C/C(=C\Nc1ccccc1Cl)c1nc(-c2ccc(Br)cc2)cs1	9339688	HUGRLSQSZGIEMN-JLHYYAGUSA-N	416.731	6.203	50	50	HKGA	
CC(C)(C)[C@@H]1COC(c2c(Cl)cccc2P(c2ccccc2)c2ccccc2)=N1	1857775614	FNJPDVKPFPKWAR-QFIPXVFZSA-N	421.908	5.290	50	50	HKGA	
Cc1ccc2cc(/C=N/NC(=O)c3ccc(-n4c(C)ccc4C)cc3)c(Cl)nc2c1	4209321	OOPDATVLEWSAPM-VULFUBBASA-N	416.912	5.368	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4O[C@]4(Cl)[C@@H](Cl)[C@@H]3[C@@]1(Cl)C2(Cl)Cl	257373317	VWGNQYSIWFHEQU-KDMKHQKNSA-N	423.765	5.019	50	50	HKGA	
O=C(N/N=C/c1ccccc1)c1cc(-c2ccc(Cl)cc2O)nc2ccccc12	5734798	QUYXRUIXTKUOJB-AFUMVMLFSA-N	401.853	5.025	50	50	HKGA	
CC/C(=N\NC(=O)c1cc(-c2ccc(C)s2)nc2ccccc12)c1cccs1	6392452	SQXAZIZRYWNMHI-JJIBRWJFSA-N	405.548	5.877	50	50	HKGA	
CC(C)(C)[Si](C)(C)OCc1cccc(CO[Si](C)(C)C(C)(C)C)c1[N+](=O)[O-]	263625210	XSFUSJCVQRLAGS-UHFFFAOYSA-N	411.691	6.638	50	50	HKGA	
O=C(CCn1c2c(c3ccccc31)CCCC2)N/N=C/c1ccc(Cl)cc1Cl	2368383	DAVQPIVBQMGMER-AFUMVMLFSA-N	414.336	5.367	50	50	HKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1	4327528	MGFXHBVXQDRUKL-DHRITJCHSA-N	413.304	5.645	50	50	HKGA	
CC1=C(C#N)C(c2ccc(OCc3ccc(Br)cc3)cc2)C(C#N)=C(C)N1	627243	VHCKOSAKPBNUHT-UHFFFAOYSA-N	420.310	5.310	50	50	HKGA	
CCCc1n[nH]c2c1[C@H](c1ccc(-c3ccc(Cl)c(Cl)c3)o1)C(C#N)=C(N)O2	1472201	CCARCYWPEPKVMQ-KRWDZBQOSA-N	415.280	5.147	50	50	HKGA	
C#CCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1Cl	2958082	SNLDXNCFTMFHFT-MDWZMJQESA-N	405.668	5.204	50	50	HKGA	
CCc1ccc(/C(C)=N/NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc1	4065172	JGJXIMIXBTUZBE-LQKURTRISA-N	415.924	6.205	50	50	HKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1	2900260	VNPSPOMSCOKIOG-WGOQTCKBSA-N	402.494	5.440	50	50	HKGA	
Cc1ccccc1NC(=O)/C(C#N)=C\c1cc(C)n(-c2ccc(C)c([N+](=O)[O-])c2)c1C	4710608	SBXSLBRGZKIKHC-NDENLUEZSA-N	414.465	5.165	50	50	HKGA	
COc1ccc(C=C(C#N)C#N)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N	17089789	QWBFOUUZLXGLOV-UHFFFAOYSA-N	414.412	5.012	50	50	HKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccccc3C)o2)c(Br)c1	2855343	NPGRLRLSLTYYPL-FOWTUZBSSA-N	421.294	5.872	50	50	HKGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(OCc4c(F)cccc4Cl)cc3)nc2c1	8407596	SWTLEZDHTITIIP-SFQUDFHCSA-N	417.871	6.307	50	50	HKGA	
O=C(CCn1cnc(-c2ccccc2)c1-c1ccccc1)N/N=C/C=C/c1ccccc1	2597762	MNFJQEJTDNREII-OLNBGUPBSA-N	420.516	5.423	50	50	HKGA	
COc1cc(/C=C(/C#N)c2cccc(Cl)c2)ccc1OCc1ccc(C(=O)O)o1	5050229	DFEDYNODSBOPAV-SXGWCWSVSA-N	409.825	5.283	50	50	HKGA	
CC(=O)OC1=C2C(=O)[C@H](C)C[C@@]23CCCC[C@@H](CC1)[C@@H]3O[Si](C)(C)C(C)(C)C	169831095	HQHIWDVQOJRJTN-APXIIAQRSA-N	406.639	5.773	50	50	HKGA	
CCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC	169794644	HHHSDHBVFQHIPK-UHFFFAOYSA-N	404.732	6.032	50	50	HKGA	
CCOc1ccc(Cc2nc3cc(N=C=S)ccc3n2CCN(CC)CC)cc1	3995307	QIIKEXXYYPDZHL-UHFFFAOYSA-N	408.571	5.102	50	50	HKGA	
COc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc4ccccc4c3)c2C)cc1	1189535	QUKYTVLGXMROHV-HZHRSRAPSA-N	421.500	5.802	50	50	HKGA	
O=C(N/N=C/c1cccc2ccccc12)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1	5353825	GIMMIUSXJIJVQW-WYMPLXKRSA-N	409.276	5.301	50	50	HKGA	
Cc1c(Cl)cccc1N1C(N)=C(C#N)[C@H](c2ccc(F)cc2)C2=C1CCCC2=O	1022910	SANDSYOUKKLABF-NRFANRHFSA-N	407.876	5.092	50	50	HKGA	
CSCC[C@H](NC(=O)CCCC[C@@H]1CCSS1)c1nc2ccccc2n1C	217643429	PWBOBYMOKBZUOK-WBVHZDCISA-N	423.673	5.198	50	50	HKGA	biogenic
C=C[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@H]23)CC1=O	257359235	ZCOFQGMDQIWFAO-WQSLOSDISA-N	418.694	6.334	50	50	HKGA	
COc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)ccc1OCc1cccc(Cl)c1	1791275	JHJWTUPMCXYGJN-YBFXNURJSA-N	420.852	5.900	50	50	HKGA	
COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CCCC[C@@H]1CCSS1	253413518	UZOGNMXKVQWVGY-BEFAXECRSA-N	404.601	5.384	50	50	HKGA	biogenic
C/C(=N\NC(=O)c1cc(-c2ccccc2Cl)n[nH]1)c1ccc(Cl)cc1Cl	5317600	GHFRUWNHFSTNBI-LSHDLFTRSA-N	407.688	5.191	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(O)cc1O	102316311	IDYSXDGIKFKAPU-YYADALCUSA-N	418.622	6.809	50	50	HKGA	
O=C(N/N=C/c1ccccc1Cl)c1nc(-c2ccccc2)cc(-c2ccccc2)n1	2963921	VWLJSSFPSRGUGW-WGOQTCKBSA-N	412.880	5.228	50	50	HKGA	
Cc1c(Cl)cccc1N1C(N)=C(C#N)[C@@H](c2ccsc2)C2=C1CC(C)(C)CC2=O	22002213	KKZJQGMVPIRVHK-HXUWFJFHSA-N	423.969	5.651	50	50	HKGA	
BrC[C@@H]1[C@H](CBr)[C@H]2C3=C([C@H]4CC[C@H]3C4)[C@H]1C21CCCC1	101051796	HSUQIVBXWVWTFB-IQASAZKTSA-N	400.198	5.555	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1Cl	752445	WBNPFEOONKHTDF-YJYMSZOUSA-N	411.288	5.202	50	50	HKGA	
Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1	73311109	OIZSVTOIBNSVOS-UHFFFAOYSA-N	415.338	5.945	50	50	HKGA	investigational
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccccc2C)cc1	663028	KDPZAFMVHODRPE-WGOQTCKBSA-N	405.885	5.055	50	50	HKGA	
C=CCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1	4993596	QIIODYYCIZCOPG-MHWRWJLKSA-N	413.329	6.746	50	50	HKGA	
CC(C)(C)C1=CC(=C2C=CC(I)=[S+]2)C=C(C(C)(C)C)S1	5284239	QLTZCLNPKMSRCP-UHFFFAOYSA-N	417.401	6.065	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](Cl)CC[C@]5(C)[C@@H]3CC[C@@]12C	257349943	STUMUGIDOYWJQH-RCKQFEONSA-N	421.109	7.846	50	50	HKGA	
Cc1cc(OCc2ccc(/C=N/NC(=O)c3csc4ccccc34)o2)ccc1Cl	2090053	OZRADMBSUUVMIO-BHGWPJFGSA-N	424.909	5.799	50	50	HKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H](C[C@H]4Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl	254703837	RRUNQYYWDSEOKB-COLZIWCMSA-N	401.375	5.712	50	50	HKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2)c1	2531576	ONYRHASVXURFOM-WPWMEQJKSA-N	408.457	5.131	50	50	HKGA	
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	4010362	BTAZYENJAZRELY-KGENOOAVSA-N	409.470	6.449	50	50	HKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC(=O)[C@@H]2I	257350545	YGZHYCOOWCXHBO-HGPUUUAISA-N	400.344	5.402	50	50	HKGA	
COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3)c2C)cc1	1196280	XPSZYQJLHNGZLV-LDADJPATSA-N	405.885	5.302	50	50	HKGA	
C[C@@H]1C[C@H](N(C(=O)CCl)c2ccccc2)c2ccccc2N1C(=O)c1ccco1	72406662	AWUBWQUOONPYFZ-UZLBHIALSA-N	408.885	5.032	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@H](Cl)[C@@H](Cl)C[C@H]3[C@@]1(Cl)C2(Cl)Cl	30728349	BIWJNBZANLAXMG-VFJCLCDSSA-N	409.782	5.683	50	50	HKGA	in-vitro
CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2sc3cc(F)ccc3c2Cl)cc1	8454270	VEVUVDBUCNSKJT-BHGWPJFGSA-N	417.893	5.196	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2C3(C[C@@H]4CC(=O)C=C[C@@]421)SCCCS3	257357921	QUKTZKHOTCXQTE-WOGUSJMUSA-N	410.721	5.889	50	50	HKGA	
CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCBr	1857776869	PVRRVCCBWFLFHL-UHFFFAOYSA-N	405.461	7.575	50	50	HKGA	
O=C(N/N=C/c1ccco1)c1cc(-c2cccc(Br)c2)nc2ccccc12	673560	KVQFATWUVCEUNI-YDZHTSKRSA-N	420.266	5.021	50	50	HKGA	
Cc1ccccc1C(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	2519963	SORVSDJXJMWKJL-LQKURTRISA-N	412.464	5.630	50	50	HKGA	
COc1ccc2cc(/C=C(\C#N)c3nc(-c4ccc(C)cc4)cs3)c(Cl)nc2c1	16511682	LDVIZITUCNWZMB-VCHYOVAHSA-N	417.921	6.393	50	50	HKGA	
O=C(CCC(=O)Nc1cccc2ccccc12)N/N=C/c1ccc(Cl)cc1Cl	5777638	HCMLXMIRWNWJKO-ZMOGYAJESA-N	414.292	5.016	50	50	HKGA	
COc1ccccc1NP(=O)(Nc1ccccc1OC)Nc1ccccc1OC	100900189	BYIYDRWWLWJWHF-UHFFFAOYSA-N	413.414	5.457	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl	752520	UZDJAIANBROCIG-RNODOKPDSA-N	411.288	5.202	50	50	HKGA	
Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc2ccccc2c1	1191827	GWUZYUXMEMYPSG-HYARGMPZSA-N	409.464	5.932	50	50	HKGA	
N#CC1=C(Br)NC(c2ccc(Cl)cc2)=C[C@@H]1c1ccccc1Cl	2520689	IPXVVPAGQBHEBJ-CQSZACIVSA-N	406.110	5.851	50	50	HKGA	
CCOc1ccccc1N/C=C(/C#N)c1nc(-c2ccc(OC)c(OC)c2)cs1	2820651	LASXWRVPCAUMSP-SSZFMOIBSA-N	407.495	5.203	50	50	HKGA	
Cc1cc(C)cc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)c2C)c1	2859945	ILVGLZMBTWYUSA-MOSHPQCFSA-N	403.913	5.910	50	50	HKGA	
O=C(NNc1ccc(C2CCCCC2)cc1)[C@@](O)(c1ccccc1)c1cccs1	2861733	GHIYVFSXQCCCID-XMMPIXPASA-N	406.551	5.175	50	50	HKGA	
N#C/C(=C\c1cccc(F)c1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1	8830813	DWHYHNSXYGGHJJ-LICLKQGHSA-N	424.456	6.273	50	50	HKGA	aggregator
N#CC(=Cc1cccc(OCc2c(Cl)cccc2Cl)c1)c1nc2ccccc2[nH]1	1857797404	MNGAEPAFTSLZOP-UHFFFAOYSA-N	420.299	6.513	50	50	HKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1	2898081	FJQHTBHDLAFDIZ-VULFUBBASA-N	423.299	6.099	50	50	HKGA	
CC(C)(C)[Si](O[C@H]1C=C(Br)CC1)(c1ccccc1)c1ccccc1	169831149	DLHHMVIREPQWDP-GOSISDBHSA-N	401.420	5.004	50	50	HKGA	
CCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3ccccc3)cs2)c(OCC)c1	17091863	CLMSNPREBDPHCV-LDADJPATSA-N	419.506	5.153	50	50	HKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1cccc(OCc2ccccc2)c1	4347204	CJMQXRRFLVQBOI-JVWAILMASA-N	416.521	5.227	50	50	HKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3cc4cc(C)ccc4nc3Cl)n2)cc1	22781769	XYUCGCAZDIEMHX-WOJGMQOQSA-N	417.921	6.393	50	50	HKGA	
CCOc1ccccc1[C@H]1C(C#N)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	844520	OLMUTGLTTMFXCT-OSPHWJPCSA-N	418.924	5.624	50	50	HKGA	
CC(C)(C)[C@H]1COC(c2c(Cl)cccc2P(c2ccccc2)c2ccccc2)=N1	1857775613	FNJPDVKPFPKWAR-JOCHJYFZSA-N	421.908	5.290	50	50	HKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)[C@H]1c1cccc(C)c1	19759585	CAGWTIRQWISYCD-XMMPIXPASA-N	416.546	5.205	50	50	HKGA	
CC(=O)/C=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102310756	GQWSDKQFBVDPJW-XAYXJRQQSA-N	407.473	5.611	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	257350565	YLMOGCNVTMEHRU-SZIQPUILSA-N	421.109	7.894	50	50	HKGA	
COc1ccc(/C=C2/CCCC3=C2OC(N)=C(C#N)[C@@H]3c2ccc(OC)cc2)cc1	13511372	ICMMKYOFRYNIBJ-INTAXFPDSA-N	400.478	5.033	50	50	HKGA	
O=C(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	101011045	YVVGFOACQGAWRN-UHFFFAOYSA-N	409.489	5.644	50	50	HKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1	2575866	NRJCTEVXZSZGAC-CVKSISIWSA-N	422.912	5.390	50	50	HKGA	
CC(=O)Nc1ccc(N/C=C(\C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)cc1	17113307	WEFROUNZTZAAPC-XSFVSMFZSA-N	416.550	5.944	50	50	HKGA	
ICCCCCCCCCCCI	101018875	WLXPSODYNNSNEQ-UHFFFAOYSA-N	408.105	5.367	50	50	HKGA	
C/C(=N\NC(=O)c1ccc(OCc2ccccc2)cc1)c1ccc(C(C)(C)C)cc1	4412611	WYYDRZMOIYVURM-ZXVVBBHZSA-N	400.522	5.717	50	50	HKGA	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	253470561	GTLAEZKMUFFCPP-MFKUBSTISA-N	413.304	5.726	50	50	HKGA	
CCOC(=O)c1cc(-c2ccc(/C=C(/C#N)c3ccc(C#N)cc3)o2)ccc1Cl	16447602	XSNABYKNPANBFA-WQRHYEAKSA-N	402.837	5.713	50	50	HKGA	
CC1(C)OC[C@H](C[C@]23CCC(=O)C[C@H]2CCCC[C@@H]3O[Si](C)(C)C(C)(C)C)O1	169836400	NLSNNVNSQHOTDY-XDTJVVMOSA-N	410.671	5.848	50	50	HKGA	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(\C)C=O)C(C)(C)CCC1	215805144	DFMMVLFMMAQXHZ-PWYNIVJJSA-N	416.649	8.722	50	50	HKGA	
O=C(NC(=C(Cl)Cl)P(=O)(c1ccccc1)c1ccccc1)c1ccccc1	2686399	WPUDSQKXSRACLV-UHFFFAOYSA-N	416.244	5.035	50	50	HKGA	
COc1cc(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)ccc1OCc1ccccc1	4809701	MDHIJCVYJJNXCW-FYJGNVAPSA-N	409.489	5.832	50	50	HKGA	
CCCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc4ccccc4c3)[nH]n2)cc1	9088988	YEMHHNXUKDXGJJ-YZSQISJMSA-N	412.493	5.173	50	50	HKGA	
O=C(CCCc1ccccc1)N/N=C/c1ccc(OCc2cccc3ccccc23)cc1	253470571	HLGGJNZWHHUFLL-ZTKZIYFRSA-N	422.528	5.892	50	50	HKGA	
CC(=O)C1=C(C)NC(SCc2ccccc2[N+](=O)[O-])=C(C#N)[C@@H]1c1ccccc1C	996001	OBHQTRBJHNQIFH-QFIPXVFZSA-N	419.506	5.122	50	50	HKGA	
CCOc1cccc(-c2cc(C(=O)N/N=C(\C)c3ccc(-c4ccccc4)cc3)n[nH]2)c1	9110696	FBHFXVWWJWFIGO-OVVQPSECSA-N	424.504	5.296	50	50	HKGA	
C#CCCCC(=O)Nc1ccc(Br)cc1CO[Si](C)(C)C(C)(C)C	253424461	GMHACUCZLRHALE-UHFFFAOYSA-N	410.428	5.713	50	50	HKGA	
CC(C)Oc1ccc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2325809522	DYNARNRKECKIFY-CVKSISIWSA-N	422.912	5.470	50	50	HKGA	
O=C(N/N=C/c1cc2ccccc2nc1Cl)c1sc2ccccc2c1Cl	4229903	YVIDOIHAYNGFJR-LSHDLFTRSA-N	400.290	5.520	50	50	HKGA	
CCCCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(OCC)cc3)cs2)cc1	4020448	VCURVZQIVISOAR-HMMYKYKNSA-N	404.535	6.452	50	50	HKGA	
CCOc1ccccc1/C=C(\C#N)c1nc(-c2ccc(Cl)cc2Cl)cs1	5008883	RCZDFAZNELDYLU-NTEUORMPSA-N	401.318	6.580	50	50	HKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	253499817	OTVRYZXVVMZHHW-LRIVNMGRSA-N	405.110	8.635	50	50	HKGA	biogenic
CC(C)(C)[Si](C)(C)O[C@@H]1C=C[C@]23[C@H](O)CC[C@H]2C2(C[C@H]3C1)SCCCS2	257356647	JMLGRMQWNSLYPW-HGJKNBTDSA-N	412.737	5.680	50	50	HKGA	
O=C(CCCC[C@@H]1CCSS1)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21	257198776	IBUFIYXHQCZETR-QBRBXANFSA-N	420.688	5.122	50	50	HKGA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](Cl)CC[C@]4(C)[C@H]3CC[C@]21C	257349335	NLGCNBZQIJLUMR-PGWAQCGGSA-N	403.094	8.555	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/CCc1ccccc1	102314147	APIYRXONKNRGFP-AZPGRJICSA-N	414.678	7.983	50	50	HKGA	
COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3C)c2C)cc1	1196528	AMXOKGNTGLPVCY-CPNJWEJPSA-N	419.912	5.610	50	50	HKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1	2091924	GEMKDTRMNNGSMC-JVWAILMASA-N	416.521	5.227	50	50	HKGA	
N#C/C(=C\c1ccc(Br)cc1)c1nc(-c2ccc3c(c2)OCO3)cs1	16671748	BDIUPJCMBYHXDW-VGOFMYFVSA-N	411.280	5.365	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@H](Cl)[C@H](Cl)C[C@@H]3[C@@]1(Cl)C2(Cl)Cl	2521516	BIWJNBZANLAXMG-DSTOCCCFSA-N	409.782	5.683	50	50	HKGA	in-vitro
COc1ccc(/C(C#N)=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1OC	4725230	IIIXOONTWASOIR-ZROIWOOFSA-N	410.813	5.590	50	50	HKGA	
CCc1ccccc1N/C=C(\C#N)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	4809036	PQZJPLDKBJOYAZ-HAVVHWLPSA-N	407.542	7.016	50	50	HKGA	
Cc1ccc(-c2n[nH]cc2/C=C(C#N)/C(O)=N/c2cc([N+](=O)[O-])ccc2Cl)cc1	17087786	PYPCASYFJLAUFO-RIYZIHGNSA-N	407.817	5.142	50	50	HKGA	
Cc1csc2c(=O)n(Cc3ccc(CO[Si](C)(C)C(C)(C)C)cc3)cnc12	253426286	SAUXHRSQRUANHF-UHFFFAOYSA-N	400.620	5.337	50	50	HKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@@H]1CC(=C\c1ccccc1)/C2=N/NC(N)=O	257348475	FXHMNWXVLOBPTJ-USIKEKBSSA-N	419.613	6.137	50	50	HKGA	
O=C(N/N=C/c1c(F)cccc1Cl)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1	5354270	FMGTWZIMOVBRDA-VULFUBBASA-N	418.859	5.300	50	50	HKGA	
CC(=O)c1cccc(NC(=O)/C(C#N)=C\c2cccc(OC/C=C/c3ccccc3)c2)c1	17093064	BZZYOIMDQZBZRV-NRXDDIFHSA-N	422.484	5.527	50	50	HKGA	
CCc1ccc(C(=O)CSC2=C(C#N)[C@@H](c3ccccc3)C(C(C)=O)=C(C)N2)cc1	19759449	MQGWJNYOISYWEH-XMMPIXPASA-N	416.546	5.150	50	50	HKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1	102293563	ZTZFILVRXIUARE-ZXVVBBHZSA-N	423.557	5.186	50	50	HKGA	
Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCCl)cc1	334162571	ARZFJZRPWUALHX-DEOSSOPVSA-N	400.909	5.927	50	50	HKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)C1CCCCC1)c1ccccc1	2521882	CYDDSRAPIUZZBQ-YZSQISJMSA-N	400.478	5.089	50	50	HKGA	
CC(C)(C)c1ccc(N(c2ccc(B(O)O)cc2)c2ccc(C(C)(C)C)cc2)cc1	201967526	IAMHKYJDEYFZNW-UHFFFAOYSA-N	401.359	5.431	50	50	HKGA	
Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c1	4723194	GCOABVHWBIGVRX-UVTDQMKNSA-N	407.813	5.362	50	50	HKGA	
Cc1cc(C)c(N/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)c(C)c1	4982500	IFIZFHIUBFSOMI-XNTDXEJSSA-N	414.361	7.019	50	50	HKGA	
O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2cccc(Cl)c2)nc2ccccc12	13321397	MKMNEDHVQBKNOW-RWPZCVJISA-N	424.891	5.800	50	50	HKGA	
N#C/C(=C\c1c[nH]nc1-c1ccc(F)cc1)C(=O)Nc1cc(Cl)ccc1Cl	17082122	MWJPRTNNBMJGIC-KPKJPENVSA-N	401.228	5.068	50	50	HKGA	
Cc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)[nH]c2cc1C	4821237	YDVYGWIJEWAJAN-UDWIEESQSA-N	410.477	5.350	50	50	HKGA	
CC(C)c1cc(C(=O)NNC(=O)Nc2cccc(Cl)c2Cl)c(O)c(C(C)C)c1	1121176	YMHIPGSIDLYXMN-UHFFFAOYSA-N	424.328	5.412	50	50	HKGA	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1cc(-c2ccc3ccccc3c2)n[nH]1	1867568	JFBXUGPWDWRNQG-WYMPLXKRSA-N	409.276	5.301	50	50	HKGA	
CC(=O)Nc1sc(/C(C#N)=C/c2cccc([N+](=O)[O-])c2)nc1-c1ccc(C)cc1	4833504	CILMYPWASDCFFJ-LICLKQGHSA-N	404.451	5.049	50	50	HKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	253500066	VPYNRYXSMJMETL-FAPMZXSWSA-N	405.110	8.923	50	50	HKGA	biogenic
CCCCCCCCCC(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	102272415	QFZQFDPIZDQYMV-NLRVBDNBSA-N	414.977	6.510	50	50	HKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)c1	4711308	VFGADTMOXCDKKR-ZHZULCJRSA-N	415.493	5.047	50	50	HKGA	
COC(=O)c1ccccc1-c1ccc(/C=C(/C#N)c2ccc(Br)cc2)o1	16194311	IHDMGBNNIKWEPY-QINSGFPZSA-N	408.251	5.560	50	50	HKGA	
N#C/C(=C\c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1)C(=O)NC1CC1	17089037	PEXLZJABJQEFKM-BJMVGYQFSA-N	411.672	5.004	50	50	HKGA	
C/C(=N\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@@H]3CC[C@]12C	1772492560	VQKFSRAIZXMPGG-NCZKIWGMSA-N	419.613	6.012	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)[C@H]2c1cccs1	705453	PMHRFWBGNWFMPK-IBGZPJMESA-N	409.942	5.342	50	50	HKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)c3nc(-c4ccccc4)cs3)o2)c([N+](=O)[O-])c1	5014140	YDRKQGCWJJBQNB-SFQUDFHCSA-N	413.458	6.351	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2C3(C[C@H]4CC(=O)C=C[C@]241)SCCCS3	257357920	QUKTZKHOTCXQTE-MJKGWSOKSA-N	410.721	5.889	50	50	HKGA	
CCOC(=O)Cn1cc(/C=C(\C#N)Sc2nc3ccccc3s2)c2ccccc21	3105090	QZOIAYFEYMLVAU-LFIBNONCSA-N	419.531	5.471	50	50	HKGA	
Cc1ccc(/C=C(/C#N)c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)o1	13615845	XTEGGHAEZDFGMX-YBEGLDIGSA-N	410.454	6.035	50	50	HKGA	
N#C/C(=C(/O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nc2ccccc2c(=O)[nH]1	19880362	KJCHUEUJSARVCJ-CYVLTUHYSA-N	423.350	5.152	50	50	HKGA	
O=C(N/N=C\c1c(O)ccc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12	22078787	BGTBBQWVMKOSKV-QRQIAZFYSA-N	417.468	5.525	50	50	HKGA	
N#C/C(=C(/O)c1ccc(-c2ccc(Cl)cc2Cl)o1)c1nc2ccccc2s1	100892918	JJOMFUSIZWUWSK-UYRXBGFRSA-N	413.285	6.813	50	50	HKGA	
C[C@]12C[C@H](Cl)[C@@]3(Cl)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1	71770675	NDRDFGPIDBQEIG-OAUGPMCWSA-N	411.369	5.173	50	50	HKGA	
O=C(N/N=C/C(Cl)=C/c1ccccc1)c1cc(-c2ccc3ccccc3c2)n[nH]1	5125838	HRNSQVIZKDTUTD-CEUGLMHPSA-N	400.869	5.225	50	50	HKGA	
CCCOc1ccc(C(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)cc1	2530473	IKWJIMRFNAKRKQ-WGOQTCKBSA-N	422.912	5.472	50	50	HKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)c3ccc([N+](=O)[O-])cc3)o2)c(Br)c1	2849352	SEBZBZSOXCGLSH-RVDMUPIBSA-N	409.239	5.990	50	50	HKGA	
Cc1c(Cl)cccc1N1C(N)=C(C#N)[C@@H](c2ccc(Cl)cc2)C2=C1CCCC2=O	713498	LTNFTJNMUKDULU-OAQYLSRUSA-N	424.331	5.607	50	50	HKGA	
CC1=C(C#N)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	19770219	FAXRWNAJWABNPK-KOSHJBKYSA-N	417.940	5.291	50	50	HKGA	
CC(C)c1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1	230141592	JRERIXJZROUNSX-CVKSISIWSA-N	419.912	5.480	50	50	HKGA	
Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccc([N+](=O)[O-])cc1	2303960	DCHYRENEHLZHMR-SFQUDFHCSA-N	420.856	5.201	50	50	HKGA	
CCOc1cc(/C=N/NC(=O)C2CCCCC2)ccc1OCc1ccc(Cl)cc1	2544118	WPTXKZJXKCANEG-MFKUBSTISA-N	414.933	5.348	50	50	HKGA	
N#C/C(=C/c1ccc(OCc2ccccn2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1	206947469	QAHVSWFHAANHST-ATVHPVEESA-N	423.394	5.225	50	50	HKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1	4210911	XMCSOPBVBQXYCG-MTDXEUNCSA-N	423.516	5.437	50	50	HKGA	
CC(C)(C)c1cc(/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)cc(C(C)(C)C)c1O	4997465	MRAKJIMCEJNAHH-LFIBNONCSA-N	401.510	5.288	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)[C@@H]2c1cccs1	705452	PMHRFWBGNWFMPK-LJQANCHMSA-N	409.942	5.342	50	50	HKGA	
O=C(N/N=C/c1ccccc1Cl)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1	5126176	AEMCUXPNQPXYQA-MFKUBSTISA-N	400.869	5.161	50	50	HKGA	
N#C/C(=C\c1ccc2ccccc2c1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	3995793	TUFSEARBNSADGL-YZSQISJMSA-N	414.533	7.694	50	50	HKGA	
CCOc1ccc(/C(CC)=N/NC(=O)CCn2c3ccccc3c3ccccc32)cc1	4674674	VRWTWFRHOPUOKV-SLEBQGDGSA-N	413.521	5.514	50	50	HKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3cc4ccccc4nc3Cl)n2)c(C)c1	4991526	AOIMMSOPOKUWFU-WOJGMQOQSA-N	401.922	6.693	50	50	HKGA	
COc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)c2C)cc1	15685791	FAVLYNRJTXOMBZ-AQTBWJFISA-N	405.885	5.302	50	50	HKGA	
CCc1ccc(C(=O)CSC2=C(C#N)[C@H](c3ccccc3)C(C(C)=O)=C(C)N2)cc1	19759452	MQGWJNYOISYWEH-DEOSSOPVSA-N	416.546	5.150	50	50	HKGA	
C/C(=C\CC[C@H](C)CO[Si](C)(C)C(C)(C)C)COCOCC[Si](C)(C)C	169831308	DWHVHEJLONDBSC-RQRMZWKBSA-N	402.768	6.700	50	50	HKGA	
CC(C)COc1cccc(-c2cc(C(=O)N/N=C/c3ccncc3)c3ccccc3n2)c1	667516	HRZXZKCIYDWXSQ-LQKURTRISA-N	424.504	5.096	50	50	HKGA	
CCOc1ccccc1[C@@H]1C(C#N)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	844519	OLMUTGLTTMFXCT-BXKMTCNYSA-N	418.924	5.624	50	50	HKGA	
O=P(CP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	1733208	MZNZKBJIWPGRID-UHFFFAOYSA-N	400.398	5.091	50	50	HKGA	
CCOc1c(Br)cc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)cc1OC	4457950	QVMIPAQRYNZIEY-RIYZIHGNSA-N	412.287	5.105	50	50	HKGA	
O=C(CCn1c2ccccc2c2ccccc21)N/N=C/c1c(O)ccc2ccccc12	6645873	AFIAACOSHKNGGT-WPWMEQJKSA-N	407.473	5.194	50	50	HKGA	
N#C/C(=C\c1ccc(OCc2ccccc2C#N)c(Br)c1)c1ccccc1	2930363	WQVBKJCPLOHBMO-CIAFOILYSA-N	415.290	5.964	50	50	HKGA	
Cc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1cccc([N+](=O)[O-])c1	15685520	UHHSORZAVBVNSN-BOPFTXTBSA-N	420.856	5.201	50	50	HKGA	
C[C@H](Br)CN(C[C@H](C)Br)c1ccc2c(c1)Cc1ccccc1-2	1678226	KXXFPDNKSPNSMV-KBPBESRZSA-N	423.192	5.631	50	50	HKGA	in-vitro
CCOc1cc(/C=C(/C#N)c2ccc(C(=O)O)cc2)ccc1OCc1cccc(F)c1	4821137	PXPTUHNRRWHFNO-MTJSOVHGSA-N	417.436	5.566	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)[C@H]2c1ccc(Cl)cc1	5260979	ILGGICXWSVGUIV-OAQYLSRUSA-N	403.913	5.281	50	50	HKGA	
CC1=C(C#N)[C@@H](c2ccccc2Br)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19770368	IOCVAIQEYVKTSH-OPAMFIHVSA-N	419.322	5.334	50	50	HKGA	
C/C(=N\NC(=O)c1sc2cc(Br)ccc2c1Cl)c1ccccc1	4651572	IQDRXXIGGSSSGJ-KEBDBYFISA-N	407.720	5.471	50	50	HKGA	
Cc1ccccc1NC(=O)/C(C#N)=C\c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C)c1C	4710611	OOHLQKMZOVSTQV-MOSHPQCFSA-N	414.465	5.165	50	50	HKGA	
CC1=C(C#N)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19770381	RGOLIVNEXHLRKW-NYHFZMIOSA-N	409.316	5.879	50	50	HKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@@H](C)[C@]2(OO)C(C)=O)C1	1772491671	SZGJLABGQCABNH-YPAZIXMJSA-N	406.563	5.024	50	50	HKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	102266609	FKXTVGWXZNLMMP-HAVVHWLPSA-N	400.544	5.558	50	50	HKGA	
N#C/C(=C\c1ccccc1OCc1ccc(Cl)cc1)c1nc2ccccc2s1	4423440	GPZUWXJJPNBJDO-QGOAFFKASA-N	402.906	6.593	50	50	HKGA	
O=C(NN=C1C2CC3CC(C2)CC1C3)c1cc(-c2cccs2)nc2ccccc12	1230548	UROJAMCOICEOOF-UHFFFAOYSA-N	401.535	5.505	50	50	HKGA	
N#C/C(=C(/O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nc2ccccc2s1	100892987	FEGLFAZSWCSHIU-RGEXLXHISA-N	412.392	6.525	50	50	HKGA	
CCCCCCC[C@@H](O)CCC(=O)N/N=C/c1c2ccccc2cc2ccccc12	3105693	XALHYIGJLNISOM-DPRDIOBOSA-N	404.554	5.945	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)[C@H]2c1ccsc1	3117398	GBPHGMJZWNWNHR-LJQANCHMSA-N	409.942	5.342	50	50	HKGA	
N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(-c2ccc(Cl)c(Cl)c2)cs1	3997828	WSDWHCDYFRDSRT-NTUHNPAUSA-N	402.262	6.089	50	50	HKGA	
Cc1ccc(Cn2cc(/C=C(\C#N)S(=O)(=O)c3ccccc3)c3ccccc32)cc1	6788344	BFBUGIRCWXUMNY-HZHRSRAPSA-N	412.514	5.336	50	50	HKGA	
CCCCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1OC	16362061	XLQIREXQNRNRKF-LDADJPATSA-N	424.953	6.715	50	50	HKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(C)c2)cc1	102282547	JWSCDINYEXZWGW-LGUFXXKBSA-N	408.542	5.805	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1C=C[C@@]23[C@@H](C1)CC1(SCCCS1)[C@H]2CC[C@H]3O	257356648	JMLGRMQWNSLYPW-NMDDUFOESA-N	412.737	5.680	50	50	HKGA	
CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1cccc(Oc2ccc(Cl)cc2)c1	729275	HXUNLVHMJZWDNQ-FQEVSTJZSA-N	424.884	5.167	50	50	HKGA	
COc1ccc2cc(/C=C(\C#N)c3nc(-c4cccs4)cs3)c(Cl)nc2c1	4991635	JYHGPARTZYYMOA-RIYZIHGNSA-N	409.923	6.146	50	50	HKGA	
CCCCOc1ccc(/C=C(\C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1	16671816	QFLOLEOAXRQQSV-WOJGMQOQSA-N	404.491	5.782	50	50	HKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3cc(Cl)cc(Cl)c3OC)n2)cc1	22780956	PKVWBRWTFIFLNO-VGOFMYFVSA-N	417.317	6.198	50	50	HKGA	
COc1ccc2c(Cl)c(C(=O)N/N=C/c3c(Cl)cccc3Cl)sc2c1	19800610	QEDNLQZBEHZCLC-ODCIPOBUSA-N	413.713	5.634	50	50	HKGA	
CC(C)(C)c1cc(/C=C(/C#N)c2nc3ccccc3c(=O)[nH]2)cc(C(C)(C)C)c1O	102683984	MRAKJIMCEJNAHH-WJDWOHSUSA-N	401.510	5.288	50	50	HKGA	
CC(=O)OC1=C2C(=O)[C@H](C)C[C@@]23CCCC[C@@H](CC1)[C@H]3O[Si](C)(C)C(C)(C)C	216491790	HQHIWDVQOJRJTN-NMUFKUIPSA-N	406.639	5.773	50	50	HKGA	
BrCc1cc(Br)c(CBr)cc1Br	2525030	UOCMTKLYRROETA-UHFFFAOYSA-N	421.752	5.001	50	50	HKGA	in-vitro
O=C(Cc1ccccc1)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1	2571018	YAGHPLMGERESJE-AFUMVMLFSA-N	413.304	5.265	50	50	HKGA	
N#C/C(=C\c1ccc(Br)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	4010189	MHXKWANDVPOTAX-NTEUORMPSA-N	412.268	5.545	50	50	HKGA	
C/C(=N\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC=CC[C@]4(C)[C@@H]3CC[C@@]12C	253501671	VQKFSRAIZXMPGG-RNWJQLILSA-N	419.613	6.012	50	50	HKGA	
CCc1ccc([C@H]2C(C#N)=C(N)N(c3cccc(Cl)c3C)C3=C2C(=O)CCC3)s1	2518439	RVUCHCFSWPSVNE-OAQYLSRUSA-N	423.969	5.577	50	50	HKGA	
CCCCOc1ccc2ccccc2c1/C=C(\C#N)C(=O)Nc1ccc(Cl)cc1	220962799	DMPRGLLENXYVIG-OBGWFSINSA-N	404.897	6.218	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H](C(=O)C[C@H]2c3ccccc3-c3cncn32)CC1	498051066	GOOPSUHVUQCLDT-WFXMLNOXSA-N	410.634	5.993	50	50	HKGA	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2cccc4ccccc24)C3)cc1	40914199	YBMGNDPBARCLFT-IQGLISFBSA-N	422.484	5.057	50	50	HKGA	in-vitro
CC(C)(C)OC(=O)N(CCO[Si](C)(C)C(C)(C)C)[C@H]1CCc2c(C#N)cccc21	203738671	YKLSSMFSVFVQFT-FQEVSTJZSA-N	416.638	5.804	50	50	HKGA	
N#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1	2738269	KUDDBUGFZMQJNI-CYVLTUHYSA-N	424.891	5.738	50	50	HKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C3CCCCC3)cc2)cc1	6397723	MFIDRZCEFZUFIX-NLRVBDNBSA-N	422.525	5.115	50	50	HKGA	
CC[C@H]1[C@@H](C)C[C@H]2[C@H]3C=C[C@@](CO[Si](C)(C)C(C)(C)C)(SC)[C@H]3CC(=O)[C@@H]12	169829343	ZSNCMZBPMDUBRG-COAXBNSVSA-N	408.724	6.183	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C	257350564	YLMOGCNVTMEHRU-KZQZKGGGSA-N	421.109	7.894	50	50	HKGA	
CC(C)(C)P(C[C]1C=CC=C1P(c1ccccc1)c1ccccc1)C(C)(C)C	1501018267	SKDKFBMETHHASC-UHFFFAOYSA-N	407.498	7.226	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1C=C[C@@]23[C@@H](C1)CC1(SCCCS1)[C@@H]2CC[C@H]3O	257356649	JMLGRMQWNSLYPW-VAVNGKDRSA-N	412.737	5.680	50	50	HKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cccc(OCc2ccccc2)c1	4335751	MFZIYHQLIKCQJP-CLCAUBNZSA-N	424.500	5.336	50	50	HKGA	
O=C(NN=Cc1ccc2c(c1)CCC2)c1ccc(N=Cc2ccc3c(c2)CCC3)cc1	25693116	RTABLUCXUILMBO-UHFFFAOYSA-N	407.517	5.179	50	50	HKGA	
Cc1ccc(NC(=O)CCC(=O)N/N=C/c2c3ccccc3cc3ccccc23)c(C)c1	2754153	WGLGDHRNJVZKAD-OGLMXYFKSA-N	423.516	5.479	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(OCc3ccc(C)cc3)cc2)n[nH]1)c1ccccc1	9110097	ADEYWCLYDZZCPI-ZXVVBBHZSA-N	424.504	5.118	50	50	HKGA	
CC(C)CCOc1ccc(Cl)cc1/C=C(\C#N)C(=O)Nc1cccc2ccccc12	17091714	WYSOBHIHFNUIPP-XSFVSMFZSA-N	418.924	6.464	50	50	HKGA	
O=C(NN=C(/C=C/c1ccccc1)/C=C/c1ccccc1)c1ccc(Cl)c(Cl)c1	2885795	ZYMLLJXENZGLIQ-LCPPQYOVSA-N	421.327	6.506	50	50	HKGA	
O=C(CCl)Nc1cccc(-c2cc(-c3ccccc3)nc3ccc4ccccc4c23)c1	3123541	AZMUQYNERFIFRA-UHFFFAOYSA-N	422.915	6.899	50	50	HKGA	
N#C/C(=C\c1ccccc1OCC(=O)Nc1ccccc1)c1nc2ccccc2s1	5069161	DDAHCCLHQOWTLA-NBVRZTHBSA-N	411.486	5.378	50	50	HKGA	
N#C/C(=C/c1ccccc1C(F)(F)F)c1nc(-c2cc3ccccc3oc2=O)cs1	16115729	HIGYINGFKIVQDE-DHDCSXOGSA-N	424.403	5.999	50	50	HKGA	
N#C/C(=C\c1cccc2ccccc12)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	4832832	ZBDQMGDDMZMSTC-LICLKQGHSA-N	407.325	7.334	50	50	HKGA	
CCCCSC1=C(C#N)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N1	19884291	BJJRMAAPKRNSSL-FQEVSTJZSA-N	409.580	5.616	50	50	HKGA	
CC(C)(C)C(=O)Nc1cc(CO[Si](C)(C)C(C)(C)C)cnc1Br	169794089	JWXIXHCQKKRIAJ-UHFFFAOYSA-N	401.421	5.351	50	50	HKGA	in-vitro
Cc1cc(C(=O)N/N=C/c2ccc(COc3cccc(C(F)(F)F)c3)o2)cs1	17087874	ZQOBURDNOBZKPW-NUGSKGIGSA-N	408.401	5.011	50	50	HKGA	
C#CCOc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1I	2847258	MMCDQXIIZLCRLG-GDNBJRDFSA-N	419.649	5.021	50	50	HKGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)[C@H]1CC1(c1ccccc1)c1ccccc1	2895735	ABDNXIGDXVBXKD-WVWWYIFQSA-N	406.485	5.002	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1Cl	752446	WBNPFEOONKHTDF-DJJJIMSYSA-N	411.288	5.202	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	728137	QRUXZHSOAGNMMU-BKMJKUGQSA-N	418.496	5.562	50	50	HKGA	
O=C(N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1cccnc1	1214795	PXKUZRMCXPWNOG-RPPGKUMJSA-N	423.303	5.155	50	50	HKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3cc4cccc(C)c4nc3Cl)n2)cc1	4154986	ODJMAARWFRFVBM-YBFXNURJSA-N	401.922	6.693	50	50	HKGA	
C[C@H](C1=C(P(c2ccco2)c2ccco2)CCC1)P(C(C)(C)C)C(C)(C)C	1857524019	JLQACONTQDGXJV-QGZVFWFLSA-N	404.471	7.211	50	50	HKGA	
Cc1cccc(N2C(N)=C(C#N)[C@H](c3cc(C)sc3C)C3=C2CC(C)(C)CC3=O)c1	2501792	STMVYQKXSZUXGZ-QFIPXVFZSA-N	417.578	5.614	50	50	HKGA	
C/C(=N\NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1)c1cccc2ccccc12	6780434	RVTCUFDYJVJYIH-JVWAILMASA-N	412.537	5.185	50	50	HKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(O)c(OC)c1	102290873	ZWAVNZJXKSPVEF-LKUDQCMESA-N	404.595	6.332	50	50	HKGA	
O=C(NN=Cc1ccc2c(c1)CCC2)c1ccccc1/N=C\c1ccc2c(c1)CCC2	16980877	WDIHVDGOWYHGCW-QLVXZAOZSA-N	407.517	5.179	50	50	HKGA	
CC1(C)[C@]2(Cl)[C@@H](Cl)[C@]1(Cl)[C@H](Cl)[C@H](Cl)[C@]2(Cl)C(Cl)Cl	253947017	DVEYBSZJQZPNLT-BMHUYLFJSA-N	413.814	5.599	50	50	HKGA	
CCOc1cc(OCC)c(/C=C(/C#N)c2ccc(Cl)cc2)cc1Br	5014163	GSHDDIKVIGOOKJ-DHDCSXOGSA-N	406.707	5.964	50	50	HKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)[C@@H]1c1ccc(Cl)cc1	16676259	CSHXPYNVRUQRQA-QFIPXVFZSA-N	422.937	5.241	50	50	HKGA	
CC(C)(C)[Si](O[C@H]1CCC2=CC(=O)CC[C@@]21C)(c1ccccc1)c1ccccc1	169832108	CZUPBLUOJRSEIL-AHWVRZQESA-N	404.626	5.021	50	50	HKGA	
O=C(CNc1ccc2ccccc2c1)N/N=C/c1cc(/N=N/c2ccccc2)ccc1O	4018578	MCSGBFOXYOJRJR-JZPBETOZSA-N	423.476	5.523	50	50	HKGA	
COc1cc(/C=C(\C#N)Sc2nc3ccccc3s2)cc(Br)c1O	16474625	UDFISTLBDYDQSF-IZZDOVSWSA-N	419.325	5.430	50	50	HKGA	
N#C/C(=C\c1c(Cl)ccc(Cl)c1Cl)S(=O)(=O)c1ccc(Cl)cc1	948086	BDEULIZTCFIKGG-YRNVUSSQSA-N	407.105	5.639	50	50	HKGA	
Cc1ccsc1/C=N/NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	2767446	MSBYMNKLCIODDO-ZMOGYAJESA-N	405.910	5.689	50	50	HKGA	
C/C(=N/NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)c2ccc(C)o2)cc1	17091103	ZVOUSGYVUXDYAW-PKAZHMFMSA-N	417.509	5.292	50	50	HKGA	
O=C(CCCC[C@H]1CCSS1)N[C@H](c1ccccc1)c1nc2ccccc2[nH]1	334160916	OOXVSEOQRUFIAN-LAUBAEHRSA-N	411.596	5.483	50	50	HKGA	
Cc1ccc(C(=O)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc23)cc1	2531632	BCGGOEPPLONSDQ-OGLMXYFKSA-N	422.484	5.440	50	50	HKGA	
O=P(c1ccccc1)(c1ccccc1)c1nc(-c2ccccc2)oc1-c1ccccc1	100899675	NTFYRXAYGPGVNH-UHFFFAOYSA-N	421.436	5.648	50	50	HKGA	
Cc1ccc(COc2ccccc2[C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	643830	JOUCJYHXKFPTHN-QHCPKHFHSA-N	414.505	5.025	50	50	HKGA	
C/C(=N/NC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12)c1cccnc1	15934365	XFHXOMNHOYPOLP-DICXZTSXSA-N	400.869	5.104	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	728135	QRUXZHSOAGNMMU-ATIYNZHBSA-N	418.496	5.562	50	50	HKGA	
Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)N/N=C/C=C/c3ccco3)c2c1	2738224	FGQVTTFRBDFXSF-LRDKQWDDSA-N	423.516	6.356	50	50	HKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3cc4ccc(C)cc4nc3Cl)n2)cc1	4991564	QUSDXIZMEIBWEQ-YBFXNURJSA-N	401.922	6.693	50	50	HKGA	
Cc1ccc(NC(=O)N(NC(=O)Nc2ccc(Cl)c(C)c2)c2ccccc2)c(C)c1	2142464	WHMWIUAXMYIOPH-UHFFFAOYSA-N	422.916	6.040	50	50	HKGA	
CCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1OC	17087428	KBDHQLKXBTYTNV-KGENOOAVSA-N	406.526	5.735	50	50	HKGA	
N#C/C(=C\c1ccc(OC(=O)c2cccc3ccccc23)cc1)C(=O)NC1CCCC1	17088506	GGYYJLPARNHOEJ-CAPFRKAQSA-N	410.473	5.025	50	50	HKGA	
Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1ccc(C(C)C)cc1)C(C#N)=C(N)O2	629576	QTHBGDOVGXPSOM-OAQYLSRUSA-N	404.901	5.176	50	50	HKGA	
COc1cccc(/C=C2\CCCC3=C2OC(N)=C(C#N)[C@H]3c2cccc(OC)c2)c1	705825	QQPZEXPYXVZDIL-SJQUQUAPSA-N	400.478	5.033	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)c1ccc2ccccc2c1	5353840	XMGYNTPHKSFKLH-DHRITJCHSA-N	423.303	5.691	50	50	HKGA	
CCCCCCCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	102282854	SATFPXVUXSJWAP-KOEQRZSOSA-N	414.933	5.760	50	50	HKGA	
CC1(C)OC[C@H](C[C@]23CCC(=O)C[C@@H]2CCCC[C@@H]3O[Si](C)(C)C(C)(C)C)O1	169836396	NLSNNVNSQHOTDY-QUZFRVLNSA-N	410.671	5.848	50	50	HKGA	
Cc1ccc(-c2ccc(/C=N/NC(=O)c3c(-c4ccccc4)noc3C)o2)cc1Cl	2935879	UAKATTWODZXNGZ-DHRITJCHSA-N	419.868	5.636	50	50	HKGA	
Cc1sc(-n2c(C)cc(/C=C(\C#N)c3nc4ccccc4[nH]3)c2C)c(C(=O)O)c1C	5028309	FNAZPJFFHKRYCJ-LICLKQGHSA-N	416.506	5.411	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](N)C=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	257350325	WIKSGAWKTUOFRC-FURWIKFQSA-N	420.125	7.572	50	50	HKGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1cccc2ccccc12	2544338	KGAJTWXDPPYKIR-JVWAILMASA-N	414.892	5.836	50	50	HKGA	
Cc1c(/C=C(/C#N)c2nc3ccccc3[nH]2)c2ccccc2n1Cc1ccccc1F	5042199	XNZRXCNFEGWJAP-RGEXLXHISA-N	406.464	6.078	50	50	HKGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/C(C)=C/c2ccccc2)[nH]n1	5313743	FQFDLISTYGRJQR-XKLXYYIZSA-N	410.477	5.058	50	50	HKGA	
CC(C)(C)[Si](C)(C)OCc1cc(Br)ccc1NC(=O)c1cnccn1	253425444	UABNEGWPOANSIP-UHFFFAOYSA-N	422.399	5.013	50	50	HKGA	
C#CCOc1c(Cl)cc(/C=C(/C#N)c2ccc(Br)cc2)cc1OCC	16425885	QPXYANLUKHLICS-YBEGLDIGSA-N	416.702	5.577	50	50	HKGA	
COc1cccc(C[P+](C/C=C/c2ccccc2)(c2ccccc2)c2ccccc2)c1	100470126	RTWLTQIYBWYCTJ-FOWTUZBSSA-N	423.516	6.577	50	50	HKGA	
C[C@H]1CO[C@@](CBr)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1	642772104	KVGBJNABHMRXGN-APPDUMDISA-N	418.114	5.769	50	50	HKGA	
CCOc1ccccc1/C=C(\C#N)c1nc(-c2cc3ccccc3oc2=O)cs1	4010060	SCDPGTAZRZGVSR-GZTJUZNOSA-N	400.459	5.379	50	50	HKGA	
ClC(Cl)(Cl)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100352655	GTHYPSNPUOUIDN-UHFFFAOYSA-N	408.716	5.741	50	50	HKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCC(=O)O)cc1	102316107	XHLALLFONQLVTL-HKOYGPOVSA-N	404.551	5.301	50	50	HKGA	
Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(C(C)C)cc1	1190280	ZXCXFLMPKDATQT-KGENOOAVSA-N	401.485	5.902	50	50	HKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1c2ccccc2cc2ccccc12	3170710	XJGVNMRYAXXNJA-VULFUBBASA-N	415.880	5.044	50	50	HKGA	
N#C/C(=C\Nc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	16671798	GPMMVHNPEIQOCA-FMIVXFBMSA-N	417.277	6.002	50	50	HKGA	
CN(C)c1ccc(/C=C(\C#N)c2nc(-c3ccc(Br)cc3)cs2)cc1	3998022	GURYWOZXEWWPGU-LFIBNONCSA-N	410.340	5.703	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(c1c(F)cccc1F)C(N)=C(C#N)[C@H]2c1ccc(F)cc1	720238	UJSGAKDKKZDVAP-HXUWFJFHSA-N	423.438	5.045	50	50	HKGA	
N#C/C(=C\c1ccc(-c2cccc(Br)c2)o1)c1nc(O)c2ccccc2n1	9972256	BIKOSSQRYDMEEH-SDNWHVSQSA-N	418.250	5.422	50	50	HKGA	
N#C/C(=C/c1cccc(F)c1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1	16526090	DWHYHNSXYGGHJJ-YVLHZVERSA-N	424.456	6.273	50	50	HKGA	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)cc1C	4460747	MLCNHDCIEBCPAB-VBKFSLOCSA-N	414.490	5.470	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(Cl)c1	102291341	UXGSOHSUPNGUTJ-HPNDGRJYSA-N	421.069	8.052	50	50	HKGA	
Cc1ccccc1C(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	2519961	OKEJWZYFGXTIRC-WPWMEQJKSA-N	408.457	5.131	50	50	HKGA	
Cc1ccc(C(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)cc1	4260195	PXKBBTUAOQNBIC-LQKURTRISA-N	412.464	5.630	50	50	HKGA	
COc1cc(/C=C(/C#N)c2nc3ccccc3n2C)ccc1OCc1ccc(F)cc1	12374259	GIDKXOIBPZZAES-UYRXBGFRSA-N	413.452	5.364	50	50	HKGA	
BrCc1cc(CBr)c(Br)cc1Br	3132255	UYNPUSPGNRCVLC-UHFFFAOYSA-N	421.752	5.001	50	50	HKGA	
C(=N/c1ccc(SSc2ccc(/N=C/c3ccccc3)cc2)cc1)\c1ccccc1	100760402	XLKUGPMPZKTQKD-MKYUKRCKSA-N	424.594	7.987	50	50	HKGA	
N#C/C(=C\c1ccccc1OCc1c(F)cccc1Cl)c1nc2ccccc2[nH]1	4819303	FCDCAKRXPLUNJQ-FOWTUZBSSA-N	403.844	5.999	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	806464	RTTOHDGJLHRZPZ-HXUWFJFHSA-N	422.569	5.438	50	50	HKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3cc4cccc(C)c4nc3Cl)n2)c(C)c1	4991392	VBLWLEGYVSAHSG-YBFXNURJSA-N	415.949	7.001	50	50	HKGA	
CC1=C(C#N)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19770379	RGOLIVNEXHLRKW-QRQCRPRQSA-N	409.316	5.879	50	50	HKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1	102302809	FQZAZKGPSKEYEY-SZXQPVLSSA-N	422.569	6.277	50	50	HKGA	
C#CCOc1cc(Br)c(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC	16319854	WVNNHWWFWGVOSR-DHDCSXOGSA-N	402.675	5.187	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl	752519	UZDJAIANBROCIG-ZUOKHONESA-N	411.288	5.202	50	50	HKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)COc3ccc(C(C)C)cc3)cc2)cc1	2553626	IXODJRBGQQCWFT-JVWAILMASA-N	416.521	5.227	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1)c1ccc2ccccc2c1	5350083	NWADDLSTVGGVTR-WPWMEQJKSA-N	404.473	5.537	50	50	HKGA	
COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1ccc(Br)cc1	12513834	MAKGPAYHRUYZJF-BOPFTXTBSA-N	413.315	5.131	50	50	HKGA	aggregator
C/C(=N\NC(=O)c1cc(-c2cccc(OC(C)C)c2)nc2ccccc12)c1cccnc1	15934368	JQPDZTZGEOVFQB-RDRPBHBLSA-N	424.504	5.238	50	50	HKGA	
Cc1ccc(NC(=O)COc2ccc(/C=C(/C#N)c3nc4ccccc4[nH]3)cc2)cc1C	16361779	VLWAGISCIPUCFI-ZHZULCJRSA-N	422.488	5.261	50	50	HKGA	
O=C(N/N=C/c1ccccc1Br)[C@H]1[C@H]2CC/C=C/CC/C=C\CC[C@H]21	245238025	CXSVWIBMCMBREG-RYULXKJISA-N	401.348	5.228	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(C)s2)n[nH]1)c1ccc(-c2ccccc2)cc1	5126198	QFOCJIUDVNQIRB-LFVJCYFKSA-N	400.507	5.268	50	50	HKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	752440	PIHXPSIGKICQTR-JLTOFOAXSA-N	411.288	5.202	50	50	HKGA	
Cc1ccc2nc(Cl)c(/C=C(\C#N)c3nc(-c4ccc(Cl)cc4)cs3)cc2c1	16511496	JLQRRDHPXXITBT-LICLKQGHSA-N	422.340	7.038	50	50	HKGA	
CC(C)(C)[Si](Oc1cccc(Br)c1)(c1ccccc1)c1ccccc1	169991803	YVKPULINJBCYPU-UHFFFAOYSA-N	411.415	5.388	50	50	HKGA	in-vitro
CCN(CC)c1ccc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)cc1	19880776	UVVPIIVCGXBBTE-ZXVVBBHZSA-N	412.537	5.181	50	50	HKGA	
N#C/C(=C/c1ccc(OCc2ccc3ccccc3c2)cc1)c1nc2ccccc2[nH]1	5042109	KMNZGPLDPRHHMX-HAHDFKILSA-N	401.469	6.359	50	50	HKGA	
CCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(Cl)cc3Cl)n2)cc1	4471158	ZXEVYVQAAOVRBZ-WQRHYEAKSA-N	413.373	7.524	50	50	HKGA	
N#C/C(=C\c1cccc(Br)c1)c1nc(-c2ccc(Cl)cc2)cs1	5063489	KIUJWMBRXUEYNA-RIYZIHGNSA-N	401.716	6.290	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1)c1ccc(Cl)cc1	19879835	JGEXDJPZKFOHQZ-WGOQTCKBSA-N	414.896	5.551	50	50	HKGA	
Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)N/N=C/c3ccc(C)o3)c2c1	2738184	JCYZXJOMZRPDQG-JFLMPSFJSA-N	411.505	5.999	50	50	HKGA	
C/C(=N\NC(=O)COc1ccc(Cl)cc1Cl)c1cc(Cl)sc1Cl	17089082	MRKMKGKDRGGNGL-FBCYGCLPSA-N	412.125	5.281	50	50	HKGA	
CC(C)c1cc(C(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)c(O)c(C(C)C)c1	1120433	UULRIMCAEZMMRF-UHFFFAOYSA-N	423.435	5.124	50	50	HKGA	
CC(C)(C)c1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1	2279825	KLIRWJWBKPHESD-DHRITJCHSA-N	415.320	6.315	50	50	HKGA	
Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)N/N=C/c3ccsc3)c2c1	2744014	MXPMDMQZYIZQQU-VULFUBBASA-N	413.546	6.159	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H](Cl)[C@@H](Cl)C[C@H]3[C@@]1(Cl)C2(Cl)Cl	103677412	BIWJNBZANLAXMG-SXKBZZJWSA-N	409.782	5.683	50	50	HKGA	
CCOc1ccc(C2=C(C=C(C#N)C#N)[C@@H](c3ccccc3)c3ccccc3O2)cc1	2898484	ITGJDAWHVBNAOE-SANMLTNESA-N	404.469	5.994	50	50	HKGA	
COc1ccc2c(Cl)c(C(=O)N/N=C/c3ccccc3C(F)(F)F)sc2c1	3238094	GXTMTLUYMLYFJZ-NUGSKGIGSA-N	412.820	5.346	50	50	HKGA	
CCc1ccc(-c2n[nH]cc2/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1	17088433	FAUHOAIJIQKKQU-YBEGLDIGSA-N	410.399	5.204	50	50	HKGA	
O=C(NN=Cc1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)nc2ccccc12	252678292	DFPITLPOEYUZKN-UHFFFAOYSA-N	420.299	5.973	50	50	HKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C	253499818	OTVRYZXVVMZHHW-QYQOFFCXSA-N	405.110	8.635	50	50	HKGA	biogenic
C/C(=N\NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1)c1cccc2ccccc12	5359052	FOACZGCDMNSYTA-WPWMEQJKSA-N	404.473	5.537	50	50	HKGA	
N#C/C(=C\c1cccc(OCc2ccccc2)c1)S(=O)(=O)c1ccc(Cl)cc1	948108	UPVFXLAIINJABQ-HYARGMPZSA-N	409.894	5.257	50	50	HKGA	
CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)n(-c2ccccc2)n1	4719143	GTCMMMZUYYJTRL-ZMOGYAJESA-N	415.324	5.241	50	50	HKGA	
COc1cccc(-c2csc(/C(C#N)=C\Nc3cccc(C(F)(F)F)c3)n2)c1	5044413	USLCWJXVQYETLF-KAMYIIQDSA-N	401.413	5.814	50	50	HKGA	
O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1cc(-c2ccc3ccccc3c2)n[nH]1	5126132	HQPBSTSPWYCTJZ-LGJNPRDNSA-N	408.383	5.013	50	50	HKGA	
COc1ccc(/C=C(\C#N)C(=O)C(C)(C)C)cc1OCc1cccc(C(F)(F)F)c1	13322270	YTPKGQLJUSSWMA-LICLKQGHSA-N	417.427	5.815	50	50	HKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OCC)c1	102272536	PBKVGJNSNSPUFX-LGUFXXKBSA-N	424.541	5.505	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)C(Cl)(Cl)[C@H](Cl)[C@@]2(Cl)C1(Cl)Cl	104043326	WYWVVTLYTRGVAC-WDCZJNDASA-N	404.162	5.613	50	50	HKGA	
CCc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)s1	17092040	UQBPOODMWRSNJT-AFUMVMLFSA-N	419.937	5.943	50	50	HKGA	
O=C(N/N=C/c1ccc(-c2ccccc2)cc1)C(=O)Nc1ccccc1-c1ccccc1	5775695	MCQKJQIUCAATQJ-TURZUDJPSA-N	419.484	5.109	50	50	HKGA	
Cc1cccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)c1	3168421	AMHQSXQNTRRHQJ-WPWMEQJKSA-N	408.457	5.131	50	50	HKGA	
O=C(N/N=C\c1ccc(Cl)c(Cl)c1)c1cccc2cc(-c3ccccc3)[nH]c12	32565753	PERBCDTZWRCLIC-MXAYSNPKSA-N	408.288	5.906	50	50	HKGA	
CCOC(=O)c1cc(-c2ccc(/C=C(/C#N)c3ccc([N+](=O)[O-])cc3)o2)ccc1Cl	16346619	OKDCIHIOTVFABV-WJDWOHSUSA-N	422.824	5.749	50	50	HKGA	
FS(F)(F)(F)(F)c1ccc2oc(-c3ccc(Br)cc3)nc2c1	103861051	ZRKRSAOKTMXHKV-UHFFFAOYSA-N	400.166	6.915	50	50	HKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)[C@H]1c1ccc(F)cc1	1199040	VBKWXINLYSIXIP-HSZRJFAPSA-N	420.509	5.035	50	50	HKGA	
CCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1	4837519	XVJQFYALNDYOOS-OQLLNIDSSA-N	401.318	6.580	50	50	HKGA	
COc1cccc(/C=C(/C#N)c2ccc(F)cc2)c1OCc1cccc(C(=O)O)c1	13659294	RHMXOWMKKJFRQQ-MOSHPQCFSA-N	403.409	5.176	50	50	HKGA	aggregator
CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCBr	139168098	PBYCNMDVJHOWES-UHFFFAOYSA-N	419.488	7.965	50	50	HKGA	
CC(=O)C1=C(C)NC(SCc2ccccc2[N+](=O)[O-])=C(C#N)[C@H]1c1ccccc1C	996002	OBHQTRBJHNQIFH-JOCHJYFZSA-N	419.506	5.122	50	50	HKGA	
CCOC(=O)/C(C#N)=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1	17082069	BROOQRPVXTVBLB-BJMVGYQFSA-N	400.645	5.289	50	50	HKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C2CCCCC2)cc1	2531298	XSPSOWGCKIWFCU-WPWMEQJKSA-N	414.505	5.398	50	50	HKGA	
N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)Nc1cccc2ccccc12	1219426	FPZZSWSYMIKUEE-SAPNQHFASA-N	409.401	5.554	50	50	HKGA	
O=C(COc1cccc(Cl)c1)N/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1	2900980	JQEUICRWNWHOLI-AUEPDCJTSA-N	423.683	5.436	50	50	HKGA	
CC1=C(C#N)[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19760854	SFTXPIOPPXTVMQ-YCRPNKLZSA-N	409.316	5.879	50	50	HKGA	
N#C/C(=C/Nc1cc(Cl)ccc1Cl)c1nc(-c2ccc3c(c2)OCO3)cs1	13773711	IFRMHDFTRBFUQN-WQLSENKSSA-N	416.289	5.822	50	50	HKGA	
CC(C)(Cl)[C@H]1CCC(CC(Cl)(Cl)Cl)=C1CO[Si](C)(C)C(C)(C)C	169828832	INRQVGJYVLWKGW-AWEZNQCLSA-N	420.324	7.493	50	50	HKGA	
COc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(C)cc1	12363407	ZXMAYNIKAIBMQY-BKUYFWCQSA-N	400.434	5.555	50	50	HKGA	
O=C(N/N=C\c1cc(/N=N/c2ccccc2)ccc1O)c1ccc(Br)cc1	9846744	HDPZPSUQVJOFBZ-SFPXKAPDSA-N	423.270	5.334	50	50	HKGA	
N#C/C(=C\c1c[nH]nc1-c1ccccc1)c1nc(-c2cc3ccccc3oc2=O)cs1	16361800	KNBZKIODMVPREN-LICLKQGHSA-N	422.469	5.371	50	50	HKGA	
Cc1cc(C)c2c3c(sc2n1)[C@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O3	1429415	NDNRJERWDAWIIZ-OAHLLOKOSA-N	402.306	5.438	50	50	HKGA	
C=C[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)CC1=O	257359233	ZCOFQGMDQIWFAO-IWTVZHICSA-N	418.694	6.334	50	50	HKGA	
N#C/C(=C/Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc3c(c2)OCO3)cs1	15659447	PZKZPTCCZSZPAD-WQLSENKSSA-N	416.289	5.822	50	50	HKGA	
N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1ccc(F)cc1	1188946	PDDDQFXDMYJLMJ-FMIVXFBMSA-N	411.776	5.193	50	50	HKGA	
COc1ccc2nc(/C(C#N)=C/c3ccc(-c4cccc(Cl)c4Cl)o3)[nH]c2c1	4739916	ASTFEULKYZBCBY-FMIVXFBMSA-N	410.260	6.202	50	50	HKGA	
N#C/C(=C/c1ccc(Br)cc1)c1nc2cc(C(F)(F)F)ccc2s1	33594260	COWHRQDDNBYLMU-XFFZJAGNSA-N	409.230	6.142	50	50	HKGA	
CC1(C)OC[C@H](C[C@@]23CCC(=O)C[C@H]2CCCC[C@H]3O[Si](C)(C)C(C)(C)C)O1	169836407	NLSNNVNSQHOTDY-JWRIFHQMSA-N	410.671	5.848	50	50	HKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2cccc(C)c2)cc1	2391507	SMUBVSZBSXOOPT-OGLMXYFKSA-N	422.484	5.440	50	50	HKGA	
COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)CCCC[C@@H]1CCSS1	253413519	UZOGNMXKVQWVGY-DNVCBOLYSA-N	404.601	5.384	50	50	HKGA	biogenic
N#C/C(=C/c1cccn1Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1	16361099	HQAFUIDDZYYCAM-UNOMPAQXSA-N	417.317	5.182	50	50	HKGA	
Cc1ccc(OCC(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)cc1C	2530500	OAVMQLOKNWOYSA-VULFUBBASA-N	422.912	5.065	50	50	HKGA	
CCOC(=O)c1cccc(-n2c(C)cc(/C=C(/C#N)c3nc4cc(C)ccc4[nH]3)c2C)c1	16156347	MUKGWRMWHNVCBQ-BKUYFWCQSA-N	424.504	5.520	50	50	HKGA	
CC(C)(C)c1csc(Nc2cccc3ccc(O[Si](C)(C)C(C)(C)C)cc23)n1	198087554	QSIXMPRCOCKNJN-UHFFFAOYSA-N	412.675	7.721	50	50	HKGA	in-vitro
CCCCCCC(=O)/N=N/c1cc(C)cc(/C=N/NC(=O)CCCCCC)c1O	225439633	BSJVBGGKGQRWKP-GKEUFVCCSA-N	402.539	5.702	50	50	HKGA	
COc1ccc(C2=C(C=C(C#N)C#N)[C@@H](c3ccccc3)c3ccccc3O2)cc1OC	727384	VRFVTZWTWFUBBJ-SANMLTNESA-N	420.468	5.613	50	50	HKGA	
CC(C)(C)c1cc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)cc(C(C)(C)C)c1O	2213090	ISJVHQBJHBSJJP-MZJWZYIUSA-N	405.542	5.161	50	50	HKGA	
N#C/C(=C\c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)c1nc2ccccc2s1	5041266	OMCBIGMGIAUTJO-LDADJPATSA-N	413.458	5.848	50	50	HKGA	
CCCCOc1ccc(N/C=C(/C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1	2906375	NPQQIRDVXPKAFE-VKAVYKQESA-N	420.494	5.874	50	50	HKGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)nc2c1	4115201	AFNRNDIHLHXTFU-LDADJPATSA-N	401.470	5.080	50	50	HKGA	
O=C(CCl)Nc1sc2c(c1C(=O)Nc1ccccc1C(F)(F)F)CCCC2	17090879	SIILJKSQCCEDPP-UHFFFAOYSA-N	416.852	5.075	50	50	HKGA	
C[C@@H](Br)CN(C[C@@H](C)Br)c1ccc2c(c1)Cc1ccccc1-2	1678225	KXXFPDNKSPNSMV-ZIAGYGMSSA-N	423.192	5.631	50	50	HKGA	in-vitro
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc(F)c1	102290360	LXOIZBOZSJUOMG-NLRVBDNBSA-N	405.558	5.093	50	50	HKGA	
CCCCCCC[C@H](O)CCC(=O)N/N=C/c1c2ccccc2cc2ccccc12	2885527	XALHYIGJLNISOM-YXMXGMKXSA-N	404.554	5.945	50	50	HKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)COc3cccc4ccccc34)cc2)cc1	4329942	DDPDAJCYHKADJY-OGLMXYFKSA-N	424.500	5.256	50	50	HKGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccccc3OCc3ccc(C(=O)O)cc3)nc2c1	4819850	CCBMEDPAOQZLRX-MOSHPQCFSA-N	409.445	5.213	50	50	HKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2cccc(OCc3ccccc3)c2)c1	2573344	NJUVURYZSURJHQ-JVWAILMASA-N	416.521	5.227	50	50	HKGA	
CC(C)c1ccc(OCc2cccc(C(=O)N/N=C\c3ccc([N+](=O)[O-])cc3)c2)cc1	32465137	OVFVIICDPLGSNQ-MYYYXRDXSA-N	417.465	5.061	50	50	HKGA	
C/C(=N/NC(=O)c1ccccc1C)c1cccc(NC(=O)c2ccc(Cl)cc2)c1	5020595	YKZIYUFYNRHPQZ-QQXSKIMKSA-N	405.885	5.055	50	50	HKGA	
COc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(Br)c1OC(C)C	12382735	KUKSULWPOZUKAM-NVNXTCNLSA-N	406.707	5.962	50	50	HKGA	
CC[C@@H](C)Oc1c(Cl)cc(/C=C(/C#N)c2ccc(Br)cc2)cc1OC	16393702	SQUGLWYTSVQCFJ-WPBJZHHJSA-N	420.734	6.353	50	50	HKGA	
N#C/C(=C\c1ccccc1/C=C(\C#N)c1ccccc1Cl)c1ccccc1Cl	2549238	RREUPNKYDPEZSF-IWGRKNQJSA-N	401.296	7.122	50	50	HKGA	
Cc1cc(C)c(NC(=O)/C(C#N)=C/c2ccc(COc3ccccc3C)o2)c(C)c1	17081894	WFWYHLIQRVLLFK-DEDYPNTBSA-N	400.478	5.638	50	50	HKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)C1CCCCC1	43761049	GEULMMYZJLTFFD-OEAKJJBVSA-N	415.331	5.059	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2C3(C[C@@H]4C[C@H](O)C=C[C@@]421)SCCCS3	257357586	OZFGWALHOQUPOA-NMDDUFOESA-N	412.737	5.680	50	50	HKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccccc2OCc2ccccc2)cc1	3144728	CYNOLUWOXOSKFD-OVVQPSECSA-N	416.521	5.137	50	50	HKGA	
N#C/C(=C\c1cccc(Br)c1)c1nc2cc(C(F)(F)F)ccc2s1	16347123	JMIRSBLGBHLMOR-IZZDOVSWSA-N	409.230	6.142	50	50	HKGA	
O=C(CSc1nc2ccccc2[nH]1)N/N=C\c1c2ccccc2cc2ccccc12	5295977	WBFHKPDEMRYZJN-QFEZKATASA-N	410.502	5.112	50	50	HKGA	
CCCSC1=C(C#N)[C@@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2)=C(C)N1	19534903	MKZPCGDKUFTGKQ-OAQYLSRUSA-N	423.969	5.818	50	50	HKGA	
N#C/C(=C\Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc(-c3ccccc3)cc2)cs1	9232955	LILDEYAKVBXIMC-HMMYKYKNSA-N	424.485	6.362	50	50	HKGA	
N#C/C(=C\c1cccc(OC(=O)c2ccc(Cl)cc2)c1)c1nc2ccccc2s1	15856336	PFGJEMGAMNTPPJ-SFQUDFHCSA-N	416.889	6.233	50	50	HKGA	
N#C/C(=C/c1cn(Cc2ccccc2C#N)c2ccccc12)c1cccc([N+](=O)[O-])c1	1071295	CBOSZJHDCNTNSD-MTJSOVHGSA-N	404.429	5.534	50	50	HKGA	
CC(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n[nH]2)cc1	5126184	BKSFZJDVQMUEDK-WPWMEQJKSA-N	408.505	5.631	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)OC(=O)C[C@]4(C)[C@H]3CC[C@]12C	216029671	WRMXUZMRKCNROQ-KZECIMMFSA-N	416.646	6.787	50	50	HKGA	
CCO/C=N/C1=C(C#N)[C@H](c2ccc(C)cc2)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2)S1	226644033	TWLQYWPBHJODKX-GKFQEBGYSA-N	407.495	5.012	50	50	HKGA	
CCOC(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)C1	170593819	GTHBJPOSCOXVQU-LLVKDONJSA-N	402.385	5.151	50	50	HKGA	
Cc1c(/C=C(/C#N)c2nc3ccccc3[nH]2)c2ccccc2n1Cc1ccccc1C#N	5042149	ZIQHPFFPUPTJKH-STZFKDTASA-N	413.484	5.810	50	50	HKGA	
O=C(CCCl)Nc1ccccc1C(=O)NCCC(c1ccccc1)c1ccccc1	5735481	YEBCLFFBQCJFQY-UHFFFAOYSA-N	420.940	5.206	50	50	HKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](C[C@@H]4O[C@H]4[C@@]24OC(C)(C)O[C@@H]14)[C@H]3O[Si](C)(C)C(C)(C)C	257358631	VOMARVMZUMRSOP-HCNRDSDYSA-N	422.682	5.655	50	50	HKGA	
N#C/C(=C\Nc1cccc(Br)c1)c1nc(-c2ccc(Cl)cc2)cs1	9185798	OEXOZASSEZWCPR-JLHYYAGUSA-N	416.731	6.203	50	50	HKGA	
CCCCCCCCC(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	102272425	STBPVDLFXUJTQF-KOEQRZSOSA-N	400.950	6.120	50	50	HKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)/C(=C/CBr)CC[C@H]32)C1	257347632	NLDPKKXGYUXOJP-NZONWHRTSA-N	423.435	6.282	50	50	HKGA	
C=C[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@@H]23)CC1=O	257359234	ZCOFQGMDQIWFAO-KBFKUWDKSA-N	418.694	6.334	50	50	HKGA	
CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCBr)cc1)c1ccccc1	136376948	CJOZMESSODTFHQ-WCWDXBQESA-N	423.350	6.535	50	50	HKGA	
N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccncc1)c1nc2ccccc2s1	7907001	XQVUYEUMMLDJFB-NBVRZTHBSA-N	405.486	5.608	50	50	HKGA	
N#C/C(=C\c1ccc(I)cc1)c1nc(-c2ccccc2)cs1	13382259	XGVBSGKVUGZIEZ-XNTDXEJSSA-N	414.271	5.479	50	50	HKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cc2ccc(C)cc2nc1Cl	102307101	BKUSSLDZCYITPM-KOEQRZSOSA-N	401.982	6.568	50	50	HKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1cc(-c2ccc(Cl)cc2)n[nH]1	5297300	HJZGEAYAEGMBCB-JFLMPSFJSA-N	424.891	5.800	50	50	HKGA	
C[C@@H]1CO[C@@](CBr)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1	642772109	KVGBJNABHMRXGN-PIGZYNQJSA-N	418.114	5.769	50	50	HKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1	102288058	DDODMVXAWUUFFT-NCELDCMTSA-N	420.594	5.864	50	50	HKGA	
CCCCCCOc1ccccc1C(=O)N/N=C\c1c(OC)ccc2ccccc12	2325809608	OFHXHKBESMOEAE-ITYLOYPMSA-N	404.510	5.571	50	50	HKGA	
N#C/C(=C\Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2ccccc2)cs1	1191201	VBSIAVQBETWXKF-JLHYYAGUSA-N	405.832	6.459	50	50	HKGA	
COc1ccc2nc(Cl)c(/C=C(\C#N)c3nc(-c4cccs4)cs3)cc2c1	4991689	XFDVPXZUYDMNIJ-RIYZIHGNSA-N	409.923	6.146	50	50	HKGA	
Cc1cc([C@@H]2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c(C)s1	6266166	UNXNLPMRTWRMNT-OAQYLSRUSA-N	403.551	5.306	50	50	HKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C2CCCCC2)c1	2531262	XCHQTJSFJZOXQN-WPWMEQJKSA-N	414.505	5.398	50	50	HKGA	
N#Cc1ccc(NNC(=O)c2ccc(C(F)(F)F)cc2Cl)c(C(F)(F)F)c1	799750222	ADPYDVLCTCHUHU-UHFFFAOYSA-N	407.701	5.006	50	50	HKGA	
N#C/C(=C\Nc1ccc(Cl)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1	9043352	BKCZMVVCASOCNX-SDNWHVSQSA-N	405.866	5.546	50	50	HKGA	
Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1N1CCCC1	1185566	UWTJQJNGAAIILR-LFIBNONCSA-N	400.309	5.448	50	50	HKGA	
CC(=O)C1=C(C)NC(SCc2cccc([N+](=O)[O-])c2)=C(C#N)[C@H]1c1cccc(C)c1	1199464	FKVRJALILQMLNE-JOCHJYFZSA-N	419.506	5.122	50	50	HKGA	
COc1cc(N/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)c(OC)cc1Cl	15659435	FVVGXHKRTINWSQ-RAXLEYEMSA-N	415.877	5.596	50	50	HKGA	
COc1ccccc1/C=N/NC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12	2090108	NYOUVUAFYRJECT-JVWAILMASA-N	409.489	5.291	50	50	HKGA	
O=C(O)C[C@H](c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100127128	BPKSREVSCKWLSJ-AREMUKBSSA-O	411.461	5.197	50	50	HKGA	
C[C@@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)P(C(C)(C)C)C(C)(C)C	100138663	ZOVHVBNEEQCSJJ-NRFANRHFSA-N	421.525	7.320	50	50	HKGA	
CCc1ccc(C(=O)CSC2=C(C#N)[C@H](c3cccs3)C(C(C)=O)=C(C)N2)cc1	1199262	FETDMWFQOSHEOE-JOCHJYFZSA-N	422.575	5.212	50	50	HKGA	
N#CC1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1	2570313	JZTFBYGDZWQGBL-FQEVSTJZSA-N	410.304	5.298	50	50	HKGA	
CCCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(OC)cc2)c1	102281094	DNRCYDCCUDMBJT-LGUFXXKBSA-N	424.541	5.505	50	50	HKGA	
Cc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)s1	2098263	QSGYSJNZBRCGJF-ZMOGYAJESA-N	405.910	5.689	50	50	HKGA	
Cc1ccc(N/C=C(\C#N)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100470930	UKPLOGIYGYMFLH-XAYXJRQQSA-N	419.488	5.766	50	50	HKGA	
CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@H]1c1cccc(Oc2ccc(Cl)cc2)c1	729276	HXUNLVHMJZWDNQ-HXUWFJFHSA-N	424.884	5.167	50	50	HKGA	
CCCC[C@H](CC)COc1cc(CBr)c(OC)cc1CBr	5018732	WFGYUUWEXFKLCS-ZDUSSCGKSA-N	422.201	6.080	50	50	HKGA	
COC(=O)c1ccc(Cn2cc(/C=C(/C#N)c3nc4ccccc4[nH]3)c3ccccc32)o1	16425017	PNHJZZAPJUYBHE-VBKFSLOCSA-N	422.444	5.010	50	50	HKGA	
CC(C)(Cl)[C@@H]1CCC(CC(Cl)(Cl)Cl)=C1CO[Si](C)(C)C(C)(C)C	169828834	INRQVGJYVLWKGW-CQSZACIVSA-N	420.324	7.493	50	50	HKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](Cl)CC[C@]4(C)[C@@H]3CC[C@@]21C	257349336	NLGCNBZQIJLUMR-QPFCOOJHSA-N	403.094	8.555	50	50	HKGA	
O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cc(-c2ccc(Cl)cc2)n[nH]1	5297250	QANFLFWRQVNPEG-MFKUBSTISA-N	416.868	5.286	50	50	HKGA	
N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(-c2cccc(Br)c2)cs1	25576419	LIOAJWJKXMHRCJ-RIYZIHGNSA-N	412.268	5.545	50	50	HKGA	
O=C(NNc1ccc(C2CCCCC2)cc1)[C@](O)(c1ccccc1)c1cccs1	2861734	GHIYVFSXQCCCID-DEOSSOPVSA-N	406.551	5.175	50	50	HKGA	
CCCCCCCCCCCC[C@@H](CBr)CCCCCCCCCC	117734333	JVAQVYKSURQMBE-DEOSSOPVSA-N	417.560	9.839	50	50	HKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]([C@@H]4C[C@H](Cl)[C@@H]3C4)[C@@]1(Cl)C2(Cl)Cl	254703839	RRUNQYYWDSEOKB-XMRKKDGTSA-N	401.375	5.712	50	50	HKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3cc4cc(C)ccc4nc3Cl)n2)cc1	4991586	JOONBJQCBIGSGA-YBFXNURJSA-N	401.922	6.693	50	50	HKGA	
CN(C)c1ccc(/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)cc1	5127664	QCNKREQWWYAYGJ-MHWRWJLKSA-N	410.340	5.703	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4C[C@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C	257349970	SYWKKZVGVXDAHI-CQXBNHAKSA-N	421.109	7.894	50	50	HKGA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)o1	4997689	CTPPQEFUUURVSZ-UVTDQMKNSA-N	400.394	5.112	50	50	HKGA	
COc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC	100022753	RGBGYBBELJRICL-UHFFFAOYSA-N	413.477	5.198	50	50	HKGA	in-vitro
C/C(=N\NC(=O)c1ccc(C)s1)c1ccc(NC(=O)c2ccccc2Cl)cc1	676347	JNCKQZJSTQRVBR-ZVHZXABRSA-N	411.914	5.116	50	50	HKGA	
COc1cccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)c1OC	16671808	URZQUCPISMJPFN-MDWZMJQESA-N	417.317	6.198	50	50	HKGA	
N#C/C(=C/c1cn(CCOc2ccccc2)c2ccccc12)c1nc2ccccc2[nH]1	4997687	WGZLPQJIYJHCMX-MNDPQUGUSA-N	404.473	5.661	50	50	HKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC(=C\c1ccccc1)/C2=N/NC(N)=O	257348474	FXHMNWXVLOBPTJ-RPWIDLCLSA-N	419.613	6.137	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](Cl)CC[C@]4(C)[C@H]3CC[C@@]12C	257350563	YLMOGCNVTMEHRU-AAXKYZLWSA-N	421.109	7.894	50	50	HKGA	
CCc1ccc(C(=O)CSC2=C(C#N)[C@@H](c3cccs3)C(C(C)=O)=C(C)N2)cc1	1199260	FETDMWFQOSHEOE-QFIPXVFZSA-N	422.575	5.212	50	50	HKGA	
CCOc1cc(/C=C(/C#N)c2cccc(F)c2)ccc1OCc1ccc([N+](=O)[O-])cc1	12393073	CMBTXWDEYDBVLS-NDENLUEZSA-N	418.424	5.776	50	50	HKGA	
CSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2C)=C(C)N1	841806	AUKKCWILOQMGBL-FQEVSTJZSA-N	409.942	5.346	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H](C[C@H](Cl)[C@@H]3Cl)[C@@]1(Cl)C2(Cl)Cl	1648336	BIWJNBZANLAXMG-KMMBHOGFSA-N	409.782	5.683	50	50	HKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccccc1F	2519982	LXAPHMDJGORMNK-RWPZCVJISA-N	416.427	5.461	50	50	HKGA	
Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1	4953945	CEGIXNWPQJPBLI-JVWAILMASA-N	419.488	5.297	50	50	HKGA	
COc1cc(/C=C(\C#N)c2nc3ccccc3s2)ccc1OCc1cccs1	4958058	IUMQDAYZRDMFSJ-LFIBNONCSA-N	404.516	6.010	50	50	HKGA	
Br[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1SS[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1Br	252693850	GDJQKRKZFGZASH-UEICNUPNSA-N	412.256	5.492	50	50	HKGA	
CC(=O)N(C(C)=O)C1=C(C#N)[C@H](c2ccccc2Cl)c2c(ccc3ccccc23)O1	2841855	IAAOHDCZNQIUPW-QFIPXVFZSA-N	416.864	5.148	50	50	HKGA	
N#C/C(=C\c1c(OCc2ccccc2)ccc2ccccc12)c1nc2ccccc2[nH]1	4978931	XKZVGMVRJZEAMT-LTGZKZEYSA-N	401.469	6.359	50	50	HKGA	
CCC(C)(C)[C@H]1CCc2[nH]nc(C(=O)N/N=C/c3ccc(Cl)cc3Cl)c2C1	9015121	SOIWYKDTSASMCE-HKNSOBRKSA-N	407.345	5.022	50	50	HKGA	
CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(CC)cc2)ccc1OC1CCCC1	17082893	OZWCBALUOKCRJS-HMMYKYKNSA-N	404.510	5.515	50	50	HKGA	
CC(C)Oc1ccc(-c2cc(C(=O)Cl)c3cc(Br)ccc3n2)cc1	5911082	NTEMFGOBRLETIG-UHFFFAOYSA-N	404.691	5.831	50	50	HKGA	
CCCC/C(=N\NC(=O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1	17087784	QUALNSDOHBYLMH-RELWKKBWSA-N	407.739	5.356	50	50	HKGA	
BrC(Br)c1ccc(C(Br)Br)cc1	1661207	VIQBABDKNOOCQD-UHFFFAOYSA-N	421.752	5.263	50	50	HKGA	biogenic
C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12	245226991	VOSBNNBYIMQNBN-FNHZKQIWSA-N	403.501	5.105	50	50	HKGA	
N#C/C(=C/c1ccccc1OCc1ccc2ccccc2c1)c1nc2ccccc2[nH]1	5042196	SPJMVIKEGPQELE-KQWNVCNZSA-N	401.469	6.359	50	50	HKGA	
O=C(c1ccc(F)cc1)[C@@H](Br)[C@@H](Br)c1ccc(F)cc1	95676517	MDNPWHBTZZOMEX-KBPBESRZSA-N	404.048	5.047	50	50	HKGA	
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C(Cl)Cl	2865412	YJHLPPVTCQWUOZ-ZDUSSCGKSA-N	402.108	5.700	50	50	HKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](N)C=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@@]12C	257350324	WIKSGAWKTUOFRC-DJLRNENSSA-N	420.125	7.572	50	50	HKGA	
Cc1cc2nc(/C(C#N)=C\c3ccccc3OCc3ccc([N+](=O)[O-])cc3)[nH]c2cc1C	13943474	LVYXRGDURYKVOD-MOSHPQCFSA-N	424.460	5.731	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1)c1ccc(Cl)cc1	5125812	ASLZKJRHDJLDJI-VULFUBBASA-N	414.896	5.136	50	50	HKGA	
C=CCOc1c(Br)cc(/C=C(/C#N)c2ccc(Cl)cc2)cc1OCC	12364181	HMEURBOZWJRQLB-YBEGLDIGSA-N	418.718	6.130	50	50	HKGA	
COc1ccc(C(=O)Oc2ccc(/C=C(\C#N)c3nc4cc(C)c(C)cc4[nH]3)cc2)cc1	9235559	CFJMFMUPGAUUDM-XSFVSMFZSA-N	423.472	5.472	50	50	HKGA	
COc1cc(/C=C(/C#N)c2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1	16319900	GASGKVIJFSJXMU-UYRXBGFRSA-N	418.880	5.430	50	50	HKGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)[C@@H]1CC1(c1ccccc1)c1ccccc1	4976226	ZNVRPEBIBKFPCD-WNFNFYEPSA-N	409.316	5.450	50	50	HKGA	
Cc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccc(N(C)C)cc1	13785859	YUMXBJQJSKPRHD-RGEXLXHISA-N	418.928	5.359	50	50	HKGA	
Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)c1	4723472	WHJRXLKKUKRDFR-XNTDXEJSSA-N	406.825	5.152	50	50	HKGA	
O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	2264414	HOSWTHPCWALQGJ-VULFUBBASA-N	403.844	5.458	50	50	HKGA	
CC(=C/c1ccccc1)/C=N/NC(=O)[C@@H](C)Oc1ccc(OCc2ccccc2)cc1	43334143	RVSVDPQBPGNVQS-ZRUKMIEQSA-N	414.505	5.238	50	50	HKGA	
COc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1O	5008892	SPPPQTWIQFDIPL-WUXMJOGZSA-N	403.290	5.895	50	50	HKGA	
COc1ccc(-c2cc(C(=O)Cl)c3cc(Br)ccc3n2)c(OC)c1	6127395	KOJIXYXHNXFBTN-UHFFFAOYSA-N	406.663	5.061	50	50	HKGA	
CCCCOc1cccc(N/C=C(\C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1	8974514	UWRZUUOWEMLDEU-SAPNQHFASA-N	420.494	5.874	50	50	HKGA	
CC(C)(C)[Si](C)(C)OP(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	170159644	PEHSJBUJMHHQDE-UHFFFAOYSA-N	424.787	8.279	50	50	HKGA	
Cc1ccccc1P([C]1[CH][CH][CH][C]1[C@@H](c1ccccc1)N(C)C)c1ccccc1C	100032608	SDOVYMDJGMFXMS-MUUNZHRXSA-N	410.521	5.772	50	50	HKGA	
CCCCc1ccc(-c2csc(/C(C#N)=C/c3ccc(OC)c(OC)c3)n2)cc1	4309307	RHWZZORWYNEJBP-DEDYPNTBSA-N	404.535	6.234	50	50	HKGA	
Cc1cccc(Cn2cc(/C=C(/C#N)C(=O)Nc3cccc(C)c3)c3ccccc32)c1	15685540	HRXGNIUNXZEJQA-JCMHNJIXSA-N	405.501	5.852	50	50	HKGA	
Cc1cc(C(=O)N/N=C/c2cccc(OCc3cccc(C(F)(F)F)c3)c2)cs1	17091387	XXEDVKLTQVWMNQ-OPEKNORGSA-N	418.440	5.418	50	50	HKGA	
Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)o1	2859871	BAGDRINJMYHGOZ-SDNWHVSQSA-N	407.813	5.362	50	50	HKGA	
COc1ccc(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)cc1	2906147	XGZMOOHVDPBXED-SDNWHVSQSA-N	412.312	5.558	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2C3(C[C@@H]4C[C@@H](O)C=C[C@]421)SCCCS3	257357584	OZFGWALHOQUPOA-CBNQQXHVSA-N	412.737	5.680	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(CC(C)C)cc2)n[nH]1)c1ccc2ccccc2c1	9088257	XKYBOUNQTDVPEW-OVVQPSECSA-N	410.521	5.582	50	50	HKGA	
N#C/C(=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)c1nc2ccccc2[nH]1	6143405	QUDPIIGSOCKOCG-GZTJUZNOSA-N	420.299	6.513	50	50	HKGA	
N#C/C(=C/c1ccccc1OCC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1	16319547	HOLXPYBCADVTRS-AQTBWJFISA-N	406.844	5.561	50	50	HKGA	
N#C/C(=C\c1cccn1Cc1ccc(Cl)cc1Cl)C(=O)NCc1cccs1	17090515	AZXNXJKGSZLKAH-OQLLNIDSSA-N	416.333	5.128	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(O)cc1	102314843	PRKUVIMZOQLFDL-XTCLZLMSSA-N	402.623	7.104	50	50	HKGA	
OCCCCCCCCCCCSSCCCCCCCCCCCO	34530574	QDDVALINJKRSDC-UHFFFAOYSA-N	406.742	7.374	50	50	HKGA	
Cc1ccsc1/C=N/NC(=O)c1sc2cc(Br)ccc2c1Cl	2777279	QWEVEJRJDMSHPV-CNHKJKLMSA-N	413.749	5.451	50	50	HKGA	
CCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)ccc1O[C@@H](C)c1ccccc1	15799075	UVYWXYVCJRWPPP-CEZZIEKDSA-N	414.461	6.198	50	50	HKGA	
COc1ccc(Br)cc1/C=N/NC(=O)c1sc2ccccc2c1Cl	19799592	XBTQLXMRUIPIOG-AWQFTUOYSA-N	423.719	5.090	50	50	HKGA	
N#CC1=C(N)OC2=C(CCC/C2=C/c2ccccc2Cl)[C@H]1c1ccccc1Cl	705974	VSTMMBBVSFNUGV-OKULMJQMSA-N	409.316	6.323	50	50	HKGA	
O=C(CCn1c2ccccc2c2ccccc21)N/N=C/c1ccc(Br)cc1	19880887	MOKRDVLLNJDURR-BUVRLJJBSA-N	420.310	5.097	50	50	HKGA	
CCCOCC(=O)Nc1ccc(Br)cc1CO[Si](C)(C)C(C)(C)C	253424108	ALTDHCGIZJGWJT-UHFFFAOYSA-N	416.432	5.336	50	50	HKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@H]1CC(=C\c1ccccc1)/C2=N/NC(N)=O	257348472	FXHMNWXVLOBPTJ-APVMUEIASA-N	419.613	6.137	50	50	HKGA	
c1ccc([P+](C[B-]23CC4CC(CC(C4)C2)C3)(c2ccccc2)c2ccccc2)cc1	195798149	PUGFSUMHFKSISR-UHFFFAOYSA-N	410.350	6.028	50	50	HKGA	
Fc1ccc(-c2cc3nc(C(Cl)Cl)nc(-c4ccc(Cl)cc4)n3n2)cc1	1775975564	DHUHGOOVFWRCSO-UHFFFAOYSA-N	407.663	5.727	50	50	HKGA	
O=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1OCc1ccc(Cl)cc1	43190488	GOOBZNBIWXSTGG-VULFUBBASA-N	403.869	5.164	50	50	HKGA	
CC1(C)[C@H]2CC[C@@]1(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C2	101093238	XZNNHETVPIUBIS-RBISFHTESA-N	413.521	5.376	50	50	HKGA	
Cc1cccc(Cn2cc(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)c3ccccc32)c1	1188604	GNJJDCWDAJUDGY-XSFVSMFZSA-N	409.464	5.683	50	50	HKGA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)o1	13546355	FZIMISCVFFJTGB-UVTDQMKNSA-N	407.813	5.362	50	50	HKGA	
CC1=C(C#N)[C@H](c2cccc(OCc3ccc(F)cc3)c2)C2=C(CC(C)(C)CC2=O)N1	25694978	KJAOEGAPIWNLLZ-DEOSSOPVSA-N	416.496	5.532	50	50	HKGA	
CCCCOc1ccc(/C=N/NC(=O)c2sc3cc(OC)ccc3c2Cl)cc1	5615077	LRMBORBCCCUVDL-YDZHTSKRSA-N	416.930	5.506	50	50	HKGA	
c1ccc2c(P(c3cccc4ccccc34)c3cccc4ccccc34)cccc2c1	95486412	DMEUUKUNSVFYAA-UHFFFAOYSA-N	412.472	6.904	50	50	HKGA	
O=C(CCn1c2ccccc2c2ccccc21)N/N=C/c1c(Cl)cccc1Cl	2377205	DHRBMDUJKHFOHS-AFUMVMLFSA-N	410.304	5.642	50	50	HKGA	
N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)[C@@H]1c1ccc(Cl)c(Cl)c1	2494716	MVEQSXUVRMOYFT-SFHVURJKSA-N	401.680	6.018	50	50	HKGA	
CCOC(=O)C1=C(C)NC(SCc2ccc(F)cc2)=C(C#N)[C@@H]1c1cccs1	663715	FVBBPFAGEHEDIS-LJQANCHMSA-N	414.527	5.080	50	50	HKGA	
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc(Cl)cc2Cl)cs1	5008792	RWPNYWODCHRDQX-KPKJPENVSA-N	402.262	6.089	50	50	HKGA	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)o1	5387300	USXFECQYUWPXSF-GXDHUFHOSA-N	400.394	5.112	50	50	HKGA	
CCOC(=O)c1cc(C(C)C)sc1NC(=O)/C(C#N)=C/c1cccc2ccccc12	17091471	WYHIXWJUYGMCNP-LDADJPATSA-N	418.518	5.747	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1Cl	53293983	HRODLYQCXVYQGD-HPNDGRJYSA-N	421.069	8.052	50	50	HKGA	
O=C(Cl)c1cc(Br)ccc1OCc1ccc(Br)cc1	40451469	FQDFZGGDSIQXCN-UHFFFAOYSA-N	404.485	5.170	50	50	HKGA	
Cc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccc2c(c1)OCO2	13801952	XACAJZYNWITWIC-YVLHZVERSA-N	419.868	5.022	50	50	HKGA	
CCCCOc1ccc(Br)cc1/C=C(\C#N)c1ccc([N+](=O)[O-])cc1	2877803	ZLIGATZGXSKJRZ-LFIBNONCSA-N	401.260	5.600	50	50	HKGA	
c1ccc([P+](Cc2ccc3ccccc3c2)(c2ccccc2)c2ccccc2)cc1	68569299	QQGWOFMFSJCCIX-UHFFFAOYSA-N	403.485	6.334	50	50	HKGA	biogenic
CC(C)(C)[Si](C)(C)O[C@@H]1C=C[C@@]23[C@H](CC[C@H]2O)C2(C[C@H]3C1)SCCCS2	257356646	JMLGRMQWNSLYPW-BFMVXSJESA-N	412.737	5.680	50	50	HKGA	
CCSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2C)=C(C)N1	666239	RFWRMTGLNIVRCW-NRFANRHFSA-N	423.969	5.736	50	50	HKGA	
C=CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2529614	CTCZZJGPCHPVGG-WGOQTCKBSA-N	420.896	5.248	50	50	HKGA	
Cc1ccc(NCC(=O)N/N=C\c2ccc(-c3cccc(Cl)c3Cl)o2)cc1	4982073	NOJUKCKPWVYOHK-MYKKPKGFSA-N	402.281	5.124	50	50	HKGA	
CC1=C(C#N)[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19760849	SFTXPIOPPXTVMQ-QVKFZJNVSA-N	409.316	5.879	50	50	HKGA	
BrP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1	95731015	OCXGTPDKNBIOTF-UHFFFAOYSA-N	422.100	5.136	50	50	HKGA	in-vitro
N#C/C(=C/c1cc(Cl)c2c(c1)OCCCO2)c1ncc(C(F)(F)F)cc1Cl	222048433	ACCXWJIZKBYZAE-WCIBSUBMSA-N	415.198	5.633	50	50	HKGA	
Br[C@H]1[C@H]2CC[C@@H](C2)[C@H]1SS[C@H]1[C@H]2CC[C@@H](C2)[C@H]1Br	245309760	GDJQKRKZFGZASH-ALOZIACYSA-N	412.256	5.492	50	50	HKGA	
COc1ccc(/C=C(/C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1OC	8830797	PABGETRQFYJAPM-HMAPJEAMSA-N	424.525	6.558	50	50	HKGA	
COc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(Br)cc3)o2)cc1	15684956	WZVKRJNCJRBPQS-QINSGFPZSA-N	423.266	5.263	50	50	HKGA	
O=C(N/N=C/c1ccccc1Br)[C@@H]1[C@H]2CC/C=C\CC/C=C/CC[C@@H]21	245238023	CXSVWIBMCMBREG-NGYRLUFFSA-N	401.348	5.228	50	50	HKGA	
O=C(c1ccc(F)cc1)[C@H](Br)[C@@H](Br)c1ccc(F)cc1	95676521	MDNPWHBTZZOMEX-UONOGXRCSA-N	404.048	5.047	50	50	HKGA	
C=CCOc1cccc(/C=N/NC(=O)CCCCCCCCCCCCCCC)c1	102289958	VDOZXHCBJFCSRD-SLEBQGDGSA-N	414.634	7.183	50	50	HKGA	
COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)ccc1OCc1ccccc1	1173825	ARLHPNXHIUGPSK-CPNJWEJPSA-N	418.880	5.473	50	50	HKGA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[Si](C)(c1ccccc1)c1cccc2ccccc12	169828431	CGJJTDPRCZQGHJ-VLVHAYNASA-N	402.654	6.007	50	50	HKGA	
Cc1cc(C)c2c3c(sc2n1)C1(CCC(c2ccccc2)CC1)C(C#N)=C(N)O3	1428871	DTLCGEZGLGULNG-UHFFFAOYSA-N	401.535	5.595	50	50	HKGA	biogenic
ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H](Cl)O[C@@H](Cl)[C@@H]3[C@@]1(Cl)C2(Cl)Cl	255986119	LRWHHSXTGZSMSN-UTNCJWAVSA-N	411.754	5.224	50	50	HKGA	in-vitro
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](Cl)CC[C@]5(C)[C@H]3CC[C@]12C	257349941	STUMUGIDOYWJQH-DNKIUXKZSA-N	421.109	7.846	50	50	HKGA	
O=C(CCc1c[nH]c2ccccc12)NN=C(/C=C/c1ccccc1)/C=C/c1ccccc1	2922031	YHCZCRIFTRARHP-GTLAIDDRSA-N	419.528	6.000	50	50	HKGA	
CO[C@@H]1C=C([C@]2(O[Si](C)(C)C(C)(C)C)C(=O)C(OC(C)C)=C2OC(C)C)CCC1	169834825	YIQHZDQHIQCXOU-MBSDFSHPSA-N	424.654	5.517	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)OC(=O)C[C@]4(C)[C@@H]3CC[C@@]12C	257350365	WRMXUZMRKCNROQ-MNCXKLITSA-N	416.646	6.787	50	50	HKGA	
O=C(NNC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1cccc(Cl)c1	667182	CXCCBRGTEPQCTL-UHFFFAOYSA-N	416.868	5.022	50	50	HKGA	
CCCCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	86045591	HAIZAZONHOVLEK-UHFFFAOYSA-N	405.579	7.762	50	50	HKGA	in-vitro
N#C/C(=C\c1cccs1)c1ncc(-c2cc3c(ccc4ccccc43)oc2=O)s1	25558166	LEECYSQEFOFVOT-XNTDXEJSSA-N	412.495	6.195	50	50	HKGA	
N#C/C(=C(/O)c1ccc(Cl)cc1Cl)c1nc2cc(C(F)(F)F)ccc2s1	101018191	WGICSUZTTHGSFY-PTNGSMBKSA-N	415.223	6.572	50	50	HKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1	100647741	MFTLNIVDYFALPI-SZXQPVLSSA-N	408.586	6.637	50	50	HKGA	
CCCCc1c(C)nc(N/N=C/c2ccc(N(CCCl)CCCl)cc2)nc1C	4531722	MRHWOQLXUFKWFV-BUVRLJJBSA-N	422.404	5.166	50	50	HKGA	
Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2ccccc2O)nc2ccccc12	17092182	QBYZFGDEZHBHBX-JFLMPSFJSA-N	420.472	5.161	50	50	HKGA	
FS(F)(F)(F)(F)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1	103861367	LBFFXCAIWXYPHV-UHFFFAOYSA-N	408.395	7.621	50	50	HKGA	
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@@H]([C@@H](Cl)[C@@]4(Cl)O[C@@H]34)[C@@]1(Cl)C2(Cl)Cl	138070782	VWGNQYSIWFHEQU-KNMMHVEOSA-N	423.765	5.019	50	50	HKGA	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[Si](C)(c1ccccc1)c1cccc2ccccc12	169828436	CGJJTDPRCZQGHJ-OEWXUPOPSA-N	402.654	6.007	50	50	HKGA	
CCSC1=C(C#N)[C@@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2C)=C(C)N1	666237	RFWRMTGLNIVRCW-OAQYLSRUSA-N	423.969	5.736	50	50	HKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccccc1OCc1ccccc1	3166938	BGVUPSFOUGAJGZ-JVWAILMASA-N	416.521	5.227	50	50	HKGA	
CC(/C=C/c1ccccc1)=N\NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1	43639813	OPRWYFDMDAOITO-MVTZANSVSA-N	404.897	5.738	50	50	HKGA	
CC(C)C1=C[C@@](C)(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1=O	169830071	YAOYRZSNQSLVBN-AREMUKBSSA-N	406.642	5.125	50	50	HKGA	
CC1=C(C#N)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19760857	SFTXPIOPPXTVMQ-BTYIYWSLSA-N	409.316	5.879	50	50	HKGA	
COc1ccc(-c2csc([C@@H]3C(C#N)=C(C)NC4=C3C(=O)CC(C)(C)C4)c2)cc1	25695104	GTKGXPUDEQAXHX-QFIPXVFZSA-N	404.535	5.551	50	50	HKGA	
C[C@@H]([C]1[CH][CH][CH][C]1P(c1ccco1)c1ccco1)P(C(C)(C)C)C(C)(C)C	100167660	DCQFECFKKUZYHT-KRWDZBQOSA-N	401.447	6.506	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](Cl)C=C[C@]4(C)[C@@H]3CC[C@@]12C	257348956	KIKFBHZFFZVAFR-FKKBDONISA-N	405.110	8.491	50	50	HKGA	
C/C(=N\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC=CC[C@]4(C)[C@@H]3CC[C@@]12C	253501668	VQKFSRAIZXMPGG-DJODIYQWSA-N	419.613	6.012	50	50	HKGA	
N#C/C(=C\c1ccc(Cl)cc1Cl)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	3997811	GQMHXVMJZUTGKI-NTUHNPAUSA-N	402.262	6.089	50	50	HKGA	
CCOc1cc(/C=C(\C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)ccc1O	8425474	BKIYYEBQEMNAIO-HYARGMPZSA-N	424.525	6.646	50	50	HKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](N)C=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	43757917	WIKSGAWKTUOFRC-HKFFUOJPSA-N	420.125	7.572	50	50	HKGA	
COc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1	5050873	IONWHAMMKCSNOC-RAXLEYEMSA-N	413.260	5.808	50	50	HKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)c(OC)c1	100647754	KDZPHUBILGHHFK-LGUFXXKBSA-N	410.558	5.865	50	50	HKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cccc(Oc2ccccc2)c1	2902865	YHNKYPDLYRGJPJ-ZMOGYAJESA-N	415.276	5.315	50	50	HKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(C)cc2)cc1	102291150	OANQOGHLJSQREY-SGWCAAJKSA-N	422.613	6.945	50	50	HKGA	
Cc1cc(OCc2ccc(/C=N/NC(=O)c3ccc(Cl)cc3)o2)ccc1Cl	659511	ISHRTIBEXWADHO-FOKLQQMPSA-N	403.265	5.238	50	50	HKGA	
N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nc(-c2ccco2)cs1	8763516	OFHVHTUVMKMSNU-GXDHUFHOSA-N	412.392	6.746	50	50	HKGA	
O=C(N/N=C/C=C/c1ccccc1)c1cc(-c2ccccc2OCc2ccccc2)n[nH]1	9375287	VOXVDZYOVUBUDR-PQRBOASESA-N	422.488	5.085	50	50	HKGA	
N#C/C(=C\c1cccn1Cc1ccc(Cl)cc1Cl)C(=O)NCc1ccccc1	17088406	BRQLRHQGUIPLGL-WOJGMQOQSA-N	410.304	5.067	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1)c1ccccc1Cl	5353903	MYSJDFFAXPANTK-VULFUBBASA-N	414.896	5.136	50	50	HKGA	
CCOc1ccccc1[C@H]1C(C#N)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	844518	OLMUTGLTTMFXCT-XDHUDOTRSA-N	418.924	5.624	50	50	HKGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)c2cccc3ccccc23)cc1	4261333	FVYMSBZPOUNYJU-WPWMEQJKSA-N	408.457	5.131	50	50	HKGA	
N#C/C(=C\c1ccc(-c2ccc(Br)cc2)o1)S(=O)(=O)c1ccccc1	1084316	WGZPXRDSXWCHJC-LDADJPATSA-N	414.280	5.047	50	50	HKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2)cc1	4330596	WRNRXHUMAOOENW-CMPFEXHJSA-N	422.912	5.145	50	50	HKGA	
Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C)cc3Br)o2)c1	2854881	CEKQZWLIVOSNRK-FOWTUZBSSA-N	421.294	5.872	50	50	HKGA	
CC(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1	5354089	AZETXNGGZKBHGZ-FOKLQQMPSA-N	401.297	5.271	50	50	HKGA	
C/C(=N/NC(=O)c1cccs1)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1	5516820	KATJKSPNTYNVCI-QQXSKIMKSA-N	419.550	5.452	50	50	HKGA	
N#C/C(=C\c1cccc(Br)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1	22023074	VSZCEUHYWSQIGD-VGOFMYFVSA-N	412.268	5.545	50	50	HKGA	
O=C(CCCC[C@@H]1CCSS1)N[C@H](c1ccccc1)c1nc2ccccc2[nH]1	334160915	OOXVSEOQRUFIAN-DYESRHJHSA-N	411.596	5.483	50	50	HKGA	
CC(C)(C)C1CCC(=NNC(=O)COc2ccc(OCc3ccccc3)cc2)CC1	4372567	RHAOAZCPHHWDSJ-UHFFFAOYSA-N	408.542	5.353	50	50	HKGA	
CCOc1ccccc1-c1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)o1	25694790	BSCPZPZXLIXXNN-HSZRJFAPSA-N	402.494	5.473	50	50	HKGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)nc2c1	5028031	YUESELBVIVRUGV-LCYFTJDESA-N	404.813	5.757	50	50	HKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)cc1	4229856	SVVRCZSUMHBXLF-OVVQPSECSA-N	409.489	5.650	50	50	HKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cccc(OCc2ccccc2)c1	100647470	XWNJLAVDNWFGMB-SZXQPVLSSA-N	408.586	6.637	50	50	HKGA	
Cc1c(C)c(C)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1C	95681615	LNIWVUNXGUSQIE-UHFFFAOYSA-N	423.560	6.723	50	50	HKGA	
Nc1cccc(Br)c1SSc1c(N)cccc1Br	725239413	OGNQMTIJPYSNFM-UHFFFAOYSA-N	406.168	5.175	50	50	HKGA	
CC(C)(C)C(=O)/C(C#N)=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12	13322274	NNUNXOPWXYSWQF-MHWRWJLKSA-N	411.332	6.519	50	50	HKGA	
N#CC(C#N)=Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl	113836484	GKQTTXRDYPXYGG-UHFFFAOYSA-N	408.082	5.765	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4C[C@H](Cl)CC[C@]4(C)[C@H]3CC[C@@]12C	257349973	SYWKKZVGVXDAHI-WAAMFEFQSA-N	421.109	7.894	50	50	HKGA	
CCCCOc1ccc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc1	4372760	BDMJFNYHPMSCLO-NLRVBDNBSA-N	402.494	5.062	50	50	HKGA	
COc1ccc(CC[C@@H](O)c2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1OC	203621911	CQTSHKFKOPDWAO-HXUWFJFHSA-N	402.607	5.754	50	50	HKGA	in-vitro
CCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(C)cc1	4423466	YWMQVUKYBLQLMB-STZFKDTASA-N	409.489	5.913	50	50	HKGA	
Cc1ccc2nc(/C(C#N)=C/c3cn(Cc4ccccc4F)c4ccccc34)[nH]c2c1	16348325	BBMYSUMNNIEHNK-CPNJWEJPSA-N	406.464	6.078	50	50	HKGA	
COc1ccc(-c2csc([C@H]3C(C#N)=C(C)NC4=C3C(=O)CC(C)(C)C4)c2)cc1	25695108	GTKGXPUDEQAXHX-JOCHJYFZSA-N	404.535	5.551	50	50	HKGA	
BrC(Br)c1cccc(C(Br)Br)c1	1702540	ZMCUKNMLHBAGMS-UHFFFAOYSA-N	421.752	5.263	50	50	HKGA	
CCOc1ccc(/C=N/NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1OC	2760009	PYZHRVJIUWCUKM-LSHDLFTRSA-N	423.321	5.379	50	50	HKGA	
CCn1c(/C(C#N)=C/c2ccc(OCc3ccccc3)c(OC)c2)nc2ccccc21	4339108	MLSZLLIARWJRSQ-RCCKNPSSSA-N	409.489	5.708	50	50	HKGA	
Cc1cccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)c1	5059137	QBCHYXZKBLHOQX-ZHZULCJRSA-N	409.464	5.683	50	50	HKGA	
C/C(=N\NC(=O)c1cc(-c2cccc3ccccc23)n[nH]1)c1cccc2ccccc12	4531292	MOOVKNOVVBHHBD-WPWMEQJKSA-N	404.473	5.537	50	50	HKGA	
O=C(CBr)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2	149921279	MSKOFVIDGILCOW-UHFFFAOYSA-N	402.032	5.147	50	50	HKGA	
N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1C(F)(F)F	1001928	IVUDALKAQYDBKU-FQEVSTJZSA-N	409.411	5.010	50	50	HKGA	
CCn1c2ccccc2c2cc(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3C)ccc21	6366560	NFKYVASRVJDATE-QGOAFFKASA-N	413.908	6.322	50	50	HKGA	
Cc1ccc(-c2cc(C(=O)N/N=C/c3c4ccccc4cc4ccccc34)[nH]n2)cc1	5125824	GYHSRJQAFVWZCB-JVWAILMASA-N	404.473	5.455	50	50	HKGA	
CC(/C=N/NC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1)=C\c1ccccc1	5126178	VSJLOPXDRUHDPW-UHABJUFRSA-N	406.489	5.563	50	50	HKGA	
Cl[C@@H](N=c1nc(-c2ccccc2)n(-c2ccccc2)s1)C(Cl)(Cl)Cl	334157016	ASWKZGGZMAXNAM-AWEZNQCLSA-N	419.164	5.437	50	50	HKGA	
COc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)ccc1OCCc1ccccc1	937648	VSLFIGWGIXEPBO-RCCKNPSSSA-N	400.434	5.289	50	50	HKGA	
N#C/C(=C/c1cn(CCOc2ccccc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1	1185089	YGKDVNBQCSKPOC-SILNSSARSA-N	409.445	5.693	50	50	HKGA	
N#C/C(=C\c1c2ccccc2cc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2	17087309	ILRSOJATEKZBKS-XMHGGMMESA-N	406.441	5.310	50	50	HKGA	
CC1=C(C#N)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	19770216	FAXRWNAJWABNPK-MHECFPHRSA-N	417.940	5.291	50	50	HKGA	
N#C/C(=C\c1ccc(OCc2c(F)cccc2Cl)cc1)c1ccc([N+](=O)[O-])cc1	1791290	OSODBVVPMZBVHF-SFQUDFHCSA-N	408.816	6.030	50	50	HKGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)[C@H]1CC1(c1ccccc1)c1ccccc1	4976223	ZNVRPEBIBKFPCD-XYCMHOAJSA-N	409.316	5.450	50	50	HKGA	
O=C(N/N=C/C=C/c1ccccc1)c1cc(-c2ccc(OCc3ccccc3)cc2)n[nH]1	5319046	PLEPNAMLRSFPIC-NKTNOWENSA-N	422.488	5.085	50	50	HKGA	
N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1nc(-c2ccc(F)cc2)cs1	16319661	MTTQAHOTRYONMO-LFIBNONCSA-N	417.421	6.182	50	50	HKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccccc3Br)cc2)cc1	4360613	MBDJGTKWPKHVIF-ZVHZXABRSA-N	423.310	5.100	50	50	HKGA	
N#C/C(=C\c1ccc(OCC(=O)Nc2ccccc2)cc1)c1nc2ccccc2s1	4993779	VVSWLFZCEFJDCQ-NBVRZTHBSA-N	411.486	5.378	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](Cl)C=C[C@]4(C)[C@@H]3CC[C@]12C	257348955	KIKFBHZFFZVAFR-BTOKQOHLSA-N	405.110	8.491	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](Cl)C=C[C@]4(C)[C@H]3CC[C@@]12C	257348957	KIKFBHZFFZVAFR-IXQAJTQVSA-N	405.110	8.491	50	50	HKGA	
Cl[C@H](N=c1nc(-c2ccccc2)n(-c2ccccc2)s1)C(Cl)(Cl)Cl	334157017	ASWKZGGZMAXNAM-CQSZACIVSA-N	419.164	5.437	50	50	HKGA	
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc(Br)cc2)cs1	3997779	FITVIMZGUZAOLE-NTEUORMPSA-N	412.268	5.545	50	50	HKGA	
C[C@H]1CCCC2=C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@]21C	169832067	RHFYZNLWSJRIBA-ZQIDGUAPSA-N	418.697	6.478	50	50	HKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2c3ccccc3cc3ccccc23)cc1Cl	4259750	STSZBKHOLONDLP-VULFUBBASA-N	415.880	5.044	50	50	HKGA	
CCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@H]1c1ccc(Cl)c(Cl)c1	4751302	TVFDQXXRIRGWLF-GOSISDBHSA-N	403.265	5.138	50	50	HKGA	
COc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1OC	8952098	RZVMQKJGZIXPRW-NTUHNPAUSA-N	417.317	6.198	50	50	HKGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/c2cccc3ccccc23)[nH]n1	5297023	PDXQSWAXKQYUFS-JVWAILMASA-N	420.472	5.156	50	50	HKGA	
C[C@@H]1C[C@@H]2[C@H]([C@@H]3CC=C(O[Si](C)(C)C)[C@@H]4CCC[C@H]4[C@]31O[Si](C)(C)C)C2(C)C	169834096	LJKAYZYHIHOVCQ-WIUHBIQCSA-N	420.786	7.060	50	50	HKGA	
CCN(CC)c1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	666665	FYYZYBYOJWWHOM-RLWLMLJZSA-N	411.549	5.418	50	50	HKGA	
Cc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccc(C)cc4)cc3)n[nH]2)cc1	9329750	UMOJSWQWBWBYOO-JVWAILMASA-N	424.504	5.036	50	50	HKGA	
CC1=C(C#N)[C@H](c2ccc(OCc3ccc(C)cc3)cc2)C2=C(CC(C)(C)CC2=O)N1	627268	YCMKBXYCHOGCLW-VWLOTQADSA-N	412.533	5.702	50	50	HKGA	
C=CCOc1ccccc1/C=N/NC(=O)CCCCCCCCCCCCCCC	102291539	CSMXVVGOVVVXHY-SLEBQGDGSA-N	414.634	7.183	50	50	HKGA	
COc1ccc2ccccc2c1/C=C(\C#N)C(=O)Nc1sccc1C(=O)OC(C)C	17092234	GEDVVWSOQUGCDJ-FOWTUZBSSA-N	420.490	5.021	50	50	HKGA	
Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCCl)cc1	334162574	ARZFJZRPWUALHX-XMMPIXPASA-N	400.909	5.927	50	50	HKGA	
O=C(N/N=C/c1ccccc1Cl)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	19800006	UTXDVOXKDAWMGY-VULFUBBASA-N	420.299	5.973	50	50	HKGA	
Cc1cccc(C)c1NC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccnc1	207831742	ODWTYGWDDCIGOA-STZFKDTASA-N	419.488	5.097	50	50	HKGA	
Cc1cccc(CN(Cc2ccc(OCCCCl)cc2)Cc2cccc(C)n2)n1	225422094	MXQQQRGIBRTARS-UHFFFAOYSA-N	409.961	5.304	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(c1c(F)cccc1F)C(N)=C(C#N)[C@@H]2c1ccc(F)cc1	720237	UJSGAKDKKZDVAP-FQEVSTJZSA-N	423.438	5.045	50	50	HKGA	
Cc1c(Cl)cccc1N1C(N)=C(C#N)[C@@H](c2ccc(F)cc2)C2=C1CCCC2=O	1022911	SANDSYOUKKLABF-OAQYLSRUSA-N	407.876	5.092	50	50	HKGA	
CCOc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1	713552	OBRACEGQFOYQHW-QFIPXVFZSA-N	419.912	5.043	50	50	HKGA	
CC(C)c1cc(C(=O)N/N=C/c2coc3c(Cl)cc(Cl)cc3c2=O)cs1	2743991	LZQDYVDFEOHZJQ-AERZKKPOSA-N	409.294	5.049	50	50	HKGA	
CC(=C/c1ccccc1)/C=N/NC(=O)[C@H](C)Oc1ccc(OCc2ccccc2)cc1	43334142	RVSVDPQBPGNVQS-YGFDMKGGSA-N	414.505	5.238	50	50	HKGA	
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1cccc2ccccc12	2553134	MWRCJWJZCSFHJM-JVWAILMASA-N	414.892	5.836	50	50	HKGA	
CC[C@H](C)NC(=O)c1ccccc1SSc1ccccc1C(=O)N[C@@H](C)CC	6412291	HRQXTUAMLBQZEY-HOTGVXAUSA-N	416.612	5.543	50	50	HKGA	
COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCCl)c1	334162935	HOIZEZDWNKIWMY-DEOSSOPVSA-N	416.908	5.628	50	50	HKGA	
COc1ccccc1/C=C/C=N/NC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1	5354399	ORUPRADSSQVVDT-KUSMUEKRSA-N	422.488	5.181	50	50	HKGA	
COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1	3254937	SOGGRVOAEXYPQQ-CVKSISIWSA-N	415.880	5.328	50	50	HKGA	
Cc1cccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)c1	1195016	GAPVFMSVISJEQW-WOJGMQOQSA-N	424.331	6.255	50	50	HKGA	
COc1cc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)ccc1OCc1ccccc1F	5093610	DGQWYBCLRJUBSH-XDHOZWIPSA-N	413.452	5.662	50	50	HKGA	
Cn1c(/C=C(\C#N)c2nc3ccccc3s2)ccc1-c1ccc(Br)cc1	16361647	XDKZTSMFGGWBKX-NTCAYCPXSA-N	420.335	6.128	50	50	HKGA	
O=C(CCCCCCCCC(=O)N/N=C/[C@H]1CC=CCC1)N/N=C/[C@@H]1CC=CCC1	18060520	AKOLADHBFGEFPE-ZOQJMZLPSA-N	414.594	5.024	50	50	HKGA	
FC(F)C(F)(F)CO[C@@H]1C[C@](F)(C(F)(F)F)[C@](F)(C(F)(F)F)C[C@H]1Cl	252585188	GXGLHNCRLZGEBB-UVYAHXQWSA-N	420.621	5.214	50	50	HKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccccc3C(F)(F)F)cc2)cc1	4360604	SMXGQTFAUYXEFU-MZJWZYIUSA-N	412.411	5.357	50	50	HKGA	
N#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc(Br)c1	6460751	VAVJOHHZZBATAJ-KAMYIIQDSA-N	422.307	6.134	50	50	HKGA	aggregator
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2cccc4ccccc24)C3)cc1	40914200	YBMGNDPBARCLFT-CJAUYULYSA-N	422.484	5.057	50	50	HKGA	in-vitro
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc2c(c1)OCO2	102287827	GCFODHBRZCQJRA-NCELDCMTSA-N	402.579	6.347	50	50	HKGA	
CO[C@H]1C=C([C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C(OC(C)C)=C2OC(C)C)CCC1	169834823	YIQHZDQHIQCXOU-WZONZLPQSA-N	424.654	5.517	50	50	HKGA	
COc1cc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)ccc1O	16671769	QCXCTDCTYKXEOV-WUXMJOGZSA-N	403.290	5.895	50	50	HKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(Br)cc3)cc2)cc1	2325809693	YXKCXGNRCXPMEO-ZVHZXABRSA-N	423.310	5.100	50	50	HKGA	
Cc1ccc2cc(/C=N/NC(=O)COc3cccc(Cl)c3Cl)c(Cl)nc2c1	2521724	KCEWPVZQKDUKAR-NUGSKGIGSA-N	422.699	5.033	50	50	HKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2C3(C[C@@H]4C[C@H](O)C=C[C@]421)SCCCS3	257357587	OZFGWALHOQUPOA-VBRUWADQSA-N	412.737	5.680	50	50	HKGA	
Cc1ccc(S(=O)(=O)C(C#N)=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)cc1	2040446093	CODDMKHOSFPYPY-UHFFFAOYSA-N	418.301	5.900	50	50	HKGA	
N#CC1=C(N)OC2=C(CCC/C2=C/c2ccccc2Cl)[C@@H]1c1ccccc1Cl	705972	VSTMMBBVSFNUGV-MQGIHEMASA-N	409.316	6.323	50	50	HKGA	
COc1ccc2c(Cl)c(C(=O)N/N=C/c3c(O)ccc4ccccc34)sc2c1	5676247	LUYZUMYVCDZVTG-FOKLQQMPSA-N	410.882	5.186	50	50	HKGA	
N#C/C(=C/c1cn(CC(=O)Nc2ccccc2)c2ccccc12)c1cccc([N+](=O)[O-])c1	1071312	OIIBTESEBCBHTQ-UYRXBGFRSA-N	422.444	5.252	50	50	HKGA	
Cc1cc(C)c2c3c(sc2n1)[C@@H](c1cccc(Cl)c1Cl)C(C#N)=C(N)O3	1428869	OJOYEDOJTCETTP-AWEZNQCLSA-N	402.306	5.438	50	50	HKGA	
O=C(N/N=C/c1c(F)cccc1Cl)c1cc(-c2ccccc2)nc2ccccc12	2231539	SLJJZAQDMRZVTR-VULFUBBASA-N	403.844	5.458	50	50	HKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3cccc(Cl)c3Cl)cc2)cc1	2513438	TYPJSZRTMIOFBF-DHRITJCHSA-N	413.304	5.645	50	50	HKGA	
CCO/C=N/C1=C(C#N)[C@H](c2ccc(C)cc2)[C@H]([N+](=O)[O-])[C@@H](c2ccccc2)S1	226644048	TWLQYWPBHJODKX-HGQJJXSKSA-N	407.495	5.012	50	50	HKGA	
CC(=O)c1cccc(NC(=O)/C(C#N)=C\c2cccc(OCc3cccc(F)c3)c2)c1	17089808	VCCJVEDBLSJYTF-NHDPSOOVSA-N	414.436	5.153	50	50	HKGA	
C/C(=N\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC=CC[C@]4(C)[C@@H]3CC[C@]12C	253501670	VQKFSRAIZXMPGG-PPYPUPSASA-N	419.613	6.012	50	50	HKGA	
CCOc1cccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)c1	1195070	KQFIGVOOYWTXDL-CPNJWEJPSA-N	419.912	5.692	50	50	HKGA	
CC(=O)C1=C(C)NC(SCc2cccc([N+](=O)[O-])c2)=C(C#N)[C@@H]1c1cccc(C)c1	1199461	FKVRJALILQMLNE-QFIPXVFZSA-N	419.506	5.122	50	50	HKGA	
BrCN(CBr)c1ccc2c3c(cccc13)-c1ccccc1-2	2165600	MOZCTSGMMAIPHX-UHFFFAOYSA-N	403.117	5.998	50	50	HKGA	
C/C(=N\NC(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(F)cc1	4802741	LCPGYUZPHBFZPU-STBIYBPSSA-N	410.452	5.104	50	50	HKGA	
CCCCCOc1ccccc1/C=C(\C#N)C(=O)Nc1sccc1C(=O)OCC	17089193	IJPXXFHRAFOKSI-SAPNQHFASA-N	412.511	5.039	50	50	HKGA	
CC(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccc4c5c(cccc35)CC4)n[nH]2)cc1	1834672	VNLZEYYRLGZKGB-JFLMPSFJSA-N	408.505	5.216	50	50	HKGA	
O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1cccc2cc(-c3cccs3)[nH]c12	2896202	BWLJUEBPFMAQSW-FOKLQQMPSA-N	414.317	5.967	50	50	HKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	102267401	PMTDARKVRMXRNG-NLRVBDNBSA-N	412.505	5.636	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(N)=C(C#N)[C@@H]2c1cccs1	2385017	JGLAPGVMCYGYQC-LJQANCHMSA-N	409.942	5.342	50	50	HKGA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[Si](C)(c1ccccc1)c1cccc2ccccc12	216452581	CGJJTDPRCZQGHJ-RNMYGPHOSA-N	402.654	6.007	50	50	HKGA	
CCOc1cc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)cc(Br)c1OC	4149641	LCLYAPAQYIMRIB-RIYZIHGNSA-N	412.287	5.105	50	50	HKGA	
O=C(O)CCSSCCNC(=O)c1ccccc1-c1cccc2ccccc12	1875388523	FOZTZMNVCRTHKQ-UHFFFAOYSA-N	411.548	5.093	50	50	HKGA	
N#C/C(=C\c1ccc(Br)cc1)c1nc2cc(C(F)(F)F)ccc2s1	16346148	COWHRQDDNBYLMU-YRNVUSSQSA-N	409.230	6.142	50	50	HKGA	
N#C/C(=C\c1cccc(Oc2ccccc2)c1)c1nc(-c2ccc(Cl)cc2)cs1	4309303	MBRGYWSJCLPNQK-CPNJWEJPSA-N	414.917	7.320	50	50	HKGA	
C/C(=N/NC(=O)c1ccc(C(C)(C)C)cc1)c1cccc(NC(=O)c2ccoc2C)c1	17091105	YBOWGBPDMGXFPP-YUMHPJSZSA-N	417.509	5.292	50	50	HKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC(=C\c1ccccc1)/C2=N/NC(N)=O	257348473	FXHMNWXVLOBPTJ-CLQGVCHVSA-N	419.613	6.137	50	50	HKGA	
CCOc1ccccc1/C=C(\C#N)c1nc(-c2ccc(Br)cc2)cs1	4020421	ONKLDUABZHAXCY-LFIBNONCSA-N	411.324	6.035	50	50	HKGA	
C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C/c1ccccc1OCc1cccc2ccccc12	245226785	KXNCQRGGNKGHDE-MZBTUEPMSA-N	412.533	5.695	50	50	HKGA	
CCC/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccc(Cl)s1	4651831	TUYZDKAZHZGSAU-HAVVHWLPSA-N	406.979	6.288	50	50	HKGA	
C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	5093305	YOKNEJBWQCOFBD-UALBVZTRSA-N	413.861	5.110	50	50	HKGA	
Cc1cc(OCc2ccc(/C=C(\C#N)C(=O)N[C@@H](C)c3ccccc3)o2)ccc1Cl	17092490	ZELRBHIINNUFDH-AMRJIULGSA-N	420.896	5.605	50	50	HKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc(Cl)c1	102290582	GVMKTJHUOVNDFB-NLRVBDNBSA-N	422.013	5.607	50	50	HKGA	
CCCCCCOc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OCC	1788434	YHAKHSKZZJRIPV-LTGZKZEYSA-N	413.539	5.383	50	50	HKGA	
BrC[C@@H]1[C@@H](CBr)[C@H]2C3=C([C@H]4CC[C@H]3C4)[C@H]1C21CCCC1	101051790	HSUQIVBXWVWTFB-AJYYTJFJSA-N	400.198	5.555	50	50	HKGA	
Br[C@H]1[C@H]2CC[C@@H](C2)[C@H]1SS[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1Br	252693849	GDJQKRKZFGZASH-PWLUQISCSA-N	412.256	5.492	50	50	HKGA	
N#C/C(=C/Nc1cccc(Cl)c1Cl)c1nc(-c2ccc3c(c2)OCO3)cs1	2282223	FLJSFTBPTKOGPT-WQLSENKSSA-N	416.289	5.822	50	50	HKGA	
N#C/C(=C(/O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1nc2ccccc2s1	100703756	YCYCUNWBNFBCSO-UYRXBGFRSA-N	423.837	6.068	50	50	HKGA	
Cc1cccc(C(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)c1	4283005	WGEJGTNPLPRRAC-LQKURTRISA-N	412.464	5.630	50	50	HKGA	
CC[C@H](C)NC(=O)c1ccccc1SSc1ccccc1C(=O)N[C@H](C)CC	6411755	HRQXTUAMLBQZEY-IYBDPMFKSA-N	416.612	5.543	50	50	HKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	100689803	XIQTUPZHMDFUKV-HAVVHWLPSA-N	409.958	6.399	50	50	HKGA	
CCCCOc1ccc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	2165821	VRDXKNWMWYWCNM-PZLSILOWSA-N	416.521	5.450	50	50	HKGA	
CCC[C@@H](C)/C=N\NC(=O)c1cc(-c2ccc(CC)cc2)nc2c(Cl)cccc12	17087815	BJUMEMYELZHQPC-YRQCHPQVSA-N	407.945	6.269	50	50	HKGA	
Br[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1SS[C@H]1[C@H]2CC[C@@H](C2)[C@H]1Br	245309762	GDJQKRKZFGZASH-OPEDVLRTSA-N	412.256	5.492	50	50	HKGA	
N#CC(NC(=O)c1ccc(Cl)cc1)=C(Sc1ccccc1)Sc1ccccc1	1775976101	OKZYJMOXRYPSIP-UHFFFAOYSA-N	422.962	6.347	50	50	HKGA	
COc1ccc(/C(C#N)=C\c2ccc(-c3ccccc3Br)o2)cc1OC	4754528	AUAMERPDWZYJTN-PTNGSMBKSA-N	410.267	5.790	50	50	HKGA	
CCOc1cc(/C=N/NC(=O)c2cccc(C)c2)ccc1OCc1ccccc1C	17082450	JBQGWFXTMYHZMJ-WGOQTCKBSA-N	402.494	5.045	50	50	HKGA	
N#C/C(=C\c1ccc(-c2cccc(Cl)c2)o1)c1nn(-c2ccccc2)c(N)c1C#N	4611360	LUICOKGVEPZELK-FOWTUZBSSA-N	411.852	5.304	50	50	HKGA	
O=C(CCCCCCCCC(=O)N/N=C/[C@@H]1CC=CCC1)N/N=C/[C@@H]1CC=CCC1	4989949	AKOLADHBFGEFPE-XETDEORVSA-N	414.594	5.024	50	50	HKGA	
N#CC1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1	5331393	JZTFBYGDZWQGBL-HXUWFJFHSA-N	410.304	5.298	50	50	HKGA	
COc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc(Cl)cc3Cl)sc2c1	25583990	FLGRRGJBIMHDTO-ODCIPOBUSA-N	413.713	5.634	50	50	HKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)c3cc4ccccc4cc3O)cc2)cc1	2533938	YHPCDUWKWPHMBO-JVWAILMASA-N	410.473	5.197	50	50	HKGA	
O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccccc2Cl)nc2ccccc12	13321519	VDXUILNVPKWWEN-RWPZCVJISA-N	424.891	5.800	50	50	HKGA	
CCCc1cc(C(=O)N/N=C/c2ccc(OC3CCCC3)c(OCC)c2)cs1	17082035	YRTMEWGIPUMVCU-OEAKJJBVSA-N	400.544	5.185	50	50	HKGA	
O=C(CCC(=O)Nc1ccc(Cl)cc1)N/N=C\c1cccc(Oc2ccccc2)c1	32678395	ZQMAFZCNCXWOSB-XYGWBWBKSA-N	421.884	5.001	50	50	HKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)OC(=O)C[C@]4(C)[C@H]3CC[C@@]12C	257350366	WRMXUZMRKCNROQ-QGAGPTKBSA-N	416.646	6.787	50	50	HKGA	
Cc1c(Cl)cccc1N1C(N)=C(C#N)[C@H](c2ccc(Cl)cc2)C2=C1CCCC2=O	713497	LTNFTJNMUKDULU-NRFANRHFSA-N	424.331	5.607	50	50	HKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C	253500067	VPYNRYXSMJMETL-KESVPZOVSA-N	405.110	8.923	50	50	HKGA	biogenic
N#C/C(=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1cccc(Cl)c1	25539425	MRPASKUIJKBMOU-UKTHLTGXSA-N	408.206	7.336	50	50	HKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(N)=C(C#N)[C@@H]2c1ccc(F)cc1	707330	ZCQFOXYQGBAKCK-NRFANRHFSA-N	421.903	5.420	50	50	HKGA	
CCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(-c4ccccc4)cc3)n2)cc1	4471165	CYEMUQQMGVUSOZ-ITYLOYPMSA-N	420.581	7.884	50	50	HKGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cc(-c2cccc3ccccc23)n[nH]1	17016001	JZNPTTPKFRJRSC-WYMPLXKRSA-N	409.276	5.301	50	50	HKGA	
COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1	1192129	NKDPTFYPNYPNKD-AQTBWJFISA-N	405.885	5.302	50	50	HKGA	
COc1ccc(N/C=C(/C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1	3998510	DPYLGARBOGVPNZ-PGMHBOJBSA-N	409.514	6.462	50	50	HKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1	4335805	FLTFXJXRANUXPY-DHRITJCHSA-N	413.304	5.645	50	50	HKGA	
COc1ccc(-c2ccc(/C=C(\C#N)c3nc4cc(C)c(C)cc4[nH]3)o2)c([N+](=O)[O-])c1	4821252	USTKOEUACDERIR-XNTDXEJSSA-N	414.421	5.421	50	50	HKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@H](N=C=S)[C@H](C(C)=O)[C@@]4(C)CC[C@H]32)C1	253498741	OTQCKYVOOJVJQT-UPBGEJNYSA-N	415.599	5.167	50	50	HKGA	biogenic
Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(F)c(Cl)c2)o1	334163455	SRQVQRLKMSWDIB-NTEUORMPSA-N	415.251	6.247	50	50	HKGA