smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C/C(=N\NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(Cl)c(Cl)c1	4531132	OBPKTLIAOZHVSA-RWPZCVJISA-N	434.326	6.363	50	50	IKGA	
CC[C@H](/C=C\[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)C(C)C	257355833	CWRKLTLDSODKIL-YWHNWFRASA-N	431.148	9.047	50	50	IKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3C)cc2)cc1	2519912	MBLYVWVYUCURPR-OVVQPSECSA-N	430.504	5.157	50	50	IKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc4ccccc4c3)cc2)cc1	4302596	LTKMOSHXBXPXDG-LJVLJBDNSA-N	438.527	5.645	50	50	IKGA	
Cn1c(/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)nc2ccccc21	39983461	DWIQKLMXWINEAD-HMMYKYKNSA-N	441.494	6.236	50	50	IKGA	
N#CC1=C(N)N(c2cc(C(F)(F)F)ccc2Cl)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1	713607	BPMRYKIRUVXVDG-LJQANCHMSA-N	444.844	5.059	50	50	IKGA	
COc1cccc(C(=O)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc23)c1	2531504	UWNXKMOIYSTUIF-OGLMXYFKSA-N	438.483	5.140	50	50	IKGA	
Cc1ccccc1/C=N/NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-]	3186581	YVXJIYFHAMLTBD-AFUMVMLFSA-N	425.529	5.146	50	50	IKGA	
CCSc1sccc1[C@@H]1C(C#N)=C(N)N(c2c(F)cccc2F)C2=C1C(=O)CCC2	2381714	QASTUXAONUAJMR-GOSISDBHSA-N	443.544	5.443	50	50	IKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1cccs1	4210739	DPFUVWYTLKOANW-FSJBWODESA-N	440.933	5.599	50	50	IKGA	
CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2c(F)cccc2F)C2=C1C(=O)CCC2	9982375	QASTUXAONUAJMR-SFHVURJKSA-N	443.544	5.443	50	50	IKGA	
CCc1ccccc1NC(=O)/C(C#N)=C\c1ccc(COc2ccc(Cl)c(Cl)c2)o1	19633200	CFNBBVCFIJGUOL-WJDWOHSUSA-N	441.314	6.273	50	50	IKGA	
Cc1ccc(-c2c([C@@H]3c4ccccc4C(=O)N3CCCCl)c3ccccc3n2C)cc1	334163106	LPTCHKVHNJHXJQ-SANMLTNESA-N	428.963	6.328	50	50	IKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc(O)c3ccccc3n2)cc1F	16293527	SZJRLTKFIHJTPD-CPNJWEJPSA-N	447.473	5.700	50	50	IKGA	
O=C(NN=Cc1ccc(Cl)cc1)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	252679441	MODLUSZQMWHWRZ-UHFFFAOYSA-N	433.722	5.033	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)s1)c1cc(C2CC2)nc2ccc(Br)cc12	2735857	JTOHGXYGDXAKGW-ZVBGSRNCSA-N	434.746	5.354	50	50	IKGA	
Cc1ccccc1C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4302862	ZZLQRMSKDPZGFJ-DHRITJCHSA-N	427.287	5.285	50	50	IKGA	
N#C/C(=C\c1cc2ccccc2nc1Cl)c1nc(-c2ccc(Cl)cc2Cl)cs1	8400498	KKTVXILYCOTRIB-RIYZIHGNSA-N	442.758	7.383	50	50	IKGA	
CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3)o2)sc2c1CCCC2	939360	JPONJAHKKHUKLU-SAPNQHFASA-N	446.528	5.609	50	50	IKGA	
CSc1ccc(NC(=O)[C@H](Br)[C@H](Br)c2ccccc2)cc1	1751358	IJOUVZZRLWFRLT-HUUCEWRRSA-N	429.177	5.247	50	50	IKGA	
COC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3cc(Cl)ccc3C)c2C)cc1	15836684	CKCRACOUMOFGGF-NDENLUEZSA-N	447.922	5.388	50	50	IKGA	
CCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(C)cc2)ccc2ccccc12	102282749	HTMRINJOYTXEKP-ZTKZIYFRSA-N	444.575	6.568	50	50	IKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1OCc1ccccc1	102316619	OXQFXVJLTNZSJD-BYNJWEBRSA-N	436.640	7.417	50	50	IKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3cc4ccc(C)cc4nc3Cl)n2)cc1	16511268	NCGQWCYAXUUNOI-XDHOZWIPSA-N	431.948	6.783	50	50	IKGA	
N#CC1=C(N)N(c2sc3c(c2C#N)CCCCC3)C2=C(C(=O)CCC2)[C@@H]1c1ccsc1	2188840	KATNSBAPMOGBRR-OAQYLSRUSA-N	446.601	5.255	50	50	IKGA	
N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1ccccc1Br	2669575	NOQXYCQKTFGPMX-ACCUITESSA-N	427.685	5.908	50	50	IKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(O)cc3)[nH]n2)cc1	102302511	LZJSNGYPVQVPEV-NLRVBDNBSA-N	434.540	5.286	50	50	IKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OCCCC)cc1	102294943	WJCVBYHVDBWJOT-NHFJDJAPSA-N	431.621	5.353	50	50	IKGA	
O=C(CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31)NN=Cc1ccco1	252427949	LKWBSDOCWMWFJX-VWLOTQADSA-N	444.579	5.125	50	50	IKGA	
Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O2	841923	LFTHYWSBNIPTKW-SFHVURJKSA-N	431.710	5.359	50	50	IKGA	
CC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(SCc2ccccc2)N1	4006759	QZCJLVDMEGTFSV-UHFFFAOYSA-N	429.589	6.121	50	50	IKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OCc2ccccc2)c1	102280860	ZYTZBRIVCOVVJZ-BYNJWEBRSA-N	436.640	7.417	50	50	IKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccc(OCc2ccccc2)cc1	4347305	FLPPKGYWQCZHBD-DHRITJCHSA-N	429.303	5.102	50	50	IKGA	
CC(C)(C)c1cc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc(C(C)(C)C)c1O	22779651	FVZZVGVXIPRGEJ-FQEVSTJZSA-N	444.531	5.312	50	50	IKGA	
CCCCCCCOc1ccc(/C(CCC)=N/NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c(O)c1	100026552	WDYAWSCWTYDRCH-OJLQMPJASA-N	436.596	6.166	50	50	IKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC	102287751	KJPXNSRLDWXSNW-HKOYGPOVSA-N	439.438	6.609	50	50	IKGA	
CC(C)(C)[Si](C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	198363696	IONOZYFSQPGBAT-OAQYLSRUSA-N	441.600	5.000	50	50	IKGA	
O=C(N/N=C/c1ccccc1)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]n1	9013706	VBRQOZLMGGUXDF-CVKSISIWSA-N	430.895	5.073	50	50	IKGA	
C/C(=N/NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	253531189	UVRRRKXFKURMGX-HDIITDKJSA-N	437.628	5.207	50	50	IKGA	biogenic
O=C(N/N=C/c1ccco1)c1cc(-c2ccccc2OCc2cccc3ccccc23)[nH]n1	9012652	OLMJDUZJNKQUQQ-JVWAILMASA-N	436.471	5.166	50	50	IKGA	
CCOc1cc(C=C(C#N)c2nc3ccccc3s2)ccc1OCc1ccccc1F	1857797411	XCHOAENZPKUOMJ-UHFFFAOYSA-N	430.504	6.477	50	50	IKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SC)=C(C#N)[C@H]1c1ccccc1Cl	8440509	OWWKDNFLHIKQCZ-HXUWFJFHSA-N	425.941	5.046	50	50	IKGA	
CC(/C=N/NC(=O)CSc1nc2ccccc2n1Cc1ccccc1)=C\c1ccccc1	12342806	KXTCWMOKEJBFJI-OQYWJIQASA-N	440.572	5.382	50	50	IKGA	
Sc1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100734582	ZKPAZGUEMFQKBX-UHFFFAOYSA-O	438.512	5.250	50	50	IKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cccc(OCc2ccccc2)c1	4354356	HUTVAKDQTPRXBF-HEOQCTJZSA-N	443.330	5.490	50	50	IKGA	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1	5354036	XZQQGZHXPMMBLU-VULFUBBASA-N	435.314	5.814	50	50	IKGA	
O=C(COc1ccc(Cl)cc1)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	2513473	CSRYEWQWIXOXDT-DHRITJCHSA-N	429.303	5.102	50	50	IKGA	
O=C(c1ccc(Cl)cc1)[C@H](Br)[C@@H](Br)c1ccc(Cl)cc1	2808446	FYTWWVJXGNOFGW-UONOGXRCSA-N	436.958	6.076	50	50	IKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3cc4cc(OC)ccc4nc3Cl)n2)cc1	16511877	OKVCWUKDXVVKPM-LICLKQGHSA-N	433.920	6.093	50	50	IKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccc4ccccc34)cc2)cc1	2544387	LRZKQSPONYRXJL-MTDXEUNCSA-N	438.483	5.222	50	50	IKGA	
COc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(I)c1OC	12364152	BPTXCKREKDTZNI-QPEQYQDCSA-N	425.653	5.026	50	50	IKGA	
COc1ccc(OC)c([C@@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1	844524	JVWKPXYNHURFQV-VOIUYBSRSA-N	434.923	5.242	50	50	IKGA	
O=C(Nc1ccc(C(=O)N/N=C\c2ccc(Cl)c(Cl)c2)cc1)Nc1ccccc1F	33829226	IWDMMYOWNCTFSL-ROTLSHHCSA-N	445.281	5.540	50	50	IKGA	
N#C/C(=C(/O)c1ccc(-c2ccccc2Cl)o1)c1nc(-c2ccc(Cl)cc2)cs1	100892958	IOAVEJOVYFVZKC-PGMHBOJBSA-N	439.323	7.327	50	50	IKGA	
N#CC(=CNc1ccc2ncccc2c1)c1nc(-c2ccc(Br)cc2)cs1	2049286391	ZYSBAPVQVDUIDH-UHFFFAOYSA-N	433.334	6.097	50	50	IKGA	
N#C/C(=C\Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2ccc3c(c2)OCO3)cs1	100721180	LQYOZSBDKBQDPM-XYOKQWHBSA-N	449.841	6.188	50	50	IKGA	
Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccccc3I)n2)cc1	1190609	YZAGPDXESIMCDD-RVDMUPIBSA-N	443.313	5.700	50	50	IKGA	
COc1cc(/C=N/NC(=O)COc2cc(C(C)C)ccc2C)ccc1OCc1ccccc1	4365904	KNPTWHCWEAWNGZ-LQKURTRISA-N	446.547	5.235	50	50	IKGA	
CC(C)(C)c1cc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc(C(C)(C)C)c1O	22779645	FVZZVGVXIPRGEJ-HXUWFJFHSA-N	444.531	5.312	50	50	IKGA	
N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12	943071	SVENPFFEMUOOGK-SDNWHVSQSA-N	434.282	6.347	50	50	IKGA	in-vitro
Cc1ccsc1[C@@H]1C(C#N)=C(N)N(c2cccc(Cl)c2C)C2=C1C(=O)CC(C)(C)C2	1436462	UMOFBHMZQMNANT-HXUWFJFHSA-N	437.996	5.959	50	50	IKGA	
C/C(=N\NC(=O)c1cc(Cl)ccc1Cl)c1ccc(NC(=O)c2ccccc2F)cc1	8400081	LFXXHMOPWSGPNW-UVHMKAGCSA-N	444.293	5.539	50	50	IKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@](C#N)(O[Si](C)(C)C)[C@@]4(C)CC[C@@H]32)C1	253500081	VSNTYDAJMLTELQ-YJPMIQFKSA-N	429.677	5.995	50	50	IKGA	biogenic
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(C)cc1	648769	SAOPKSVTTVBCEM-DEOSSOPVSA-N	444.531	5.034	50	50	IKGA	
COc1cccc(/C=C(\C#N)c2nc3ccccc3s2)c1OCc1ccccc1Cl	22215921	VDNAMABQSHJJAZ-QGOAFFKASA-N	432.932	6.601	50	50	IKGA	
COc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1COc1ccc2c(c1)CCC2	2858877	RSLFBXNCZJRZSG-MFKUBSTISA-N	445.540	5.101	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1	5403125	GYVSLSKUCXADMR-RPPGKUMJSA-N	435.314	5.399	50	50	IKGA	
Cc1ccc(-c2n[nH]cc2/C=N/NC(=O)c2cc(-c3ccccc3O)nc3ccccc23)cc1	19645922	KWWHFZYDQKZFEQ-MUFRIFMGSA-N	447.498	5.070	50	50	IKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccccc1	5352887	VTQOVOJXGMGPBZ-WPWMEQJKSA-N	448.979	5.371	50	50	IKGA	
N#C/C(=C\c1cc2ccccc2nc1Cl)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	13602751	RIYYXLRMVXEBPJ-HZHRSRAPSA-N	449.966	7.743	50	50	IKGA	
COc1ccc(OC)c([C@H](O)CNC(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)c1	170594544	UTLCBAUWVDXFDA-OAHLLOKOSA-N	442.406	5.216	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)c(C)c2)=C(C#N)[C@H]1c1cccc(C)c1	1199291	APRSUBSYSZHGPG-RUZDIDTESA-N	430.573	5.513	50	50	IKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	2530483	POMIQYNPEFQNFM-HEOQCTJZSA-N	443.330	5.490	50	50	IKGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C(\C)c2cccc3ccccc23)[nH]n1	5359832	QZAMYSUOOLNRGZ-OGLMXYFKSA-N	434.499	5.546	50	50	IKGA	
COc1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1COc1cccc2cccnc12	2760025	ZZBNESRINGQCCB-RWPZCVJISA-N	445.906	5.240	50	50	IKGA	
O=C(N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1ccc(Br)cc1	23549864	CVWYHVVWHSQRMS-YVNNLAQVSA-N	438.108	5.780	50	50	IKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	102304278	ZJBKXGNAFZRPMD-NCELDCMTSA-N	428.598	6.338	50	50	IKGA	
CCCCCCCCCCCCSc1nnc(SCCBr)s1	103005827	TVZFIMLTWZTGLJ-UHFFFAOYSA-N	425.527	7.038	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)[C@H]2c1ccc([N+](=O)[O-])cc1	713343	NVPKURLTZYKQED-OAQYLSRUSA-N	448.910	5.189	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2c(C)nn(-c3ccccc3)c2C)n[nH]1)c1ccc2ccccc2c1	5353390	AFSQQVFQIWFPBJ-OGLMXYFKSA-N	448.530	5.186	50	50	IKGA	
COC(=O)c1c(SSc2c(C(=O)OC)n(C)c3ccccc23)c2ccccc2n1C	71770174	JCHCNKRXNGOORY-UHFFFAOYSA-N	440.546	5.043	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)c(Cl)c2)=C(C#N)[C@H]1c1ccco1	87705952	PXVXJVUJKFZWSP-FQEVSTJZSA-N	447.343	5.487	50	50	IKGA	aggregator
O=C(N/N=C/c1ccc(-c2ccccc2)cc1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1	2388939	BSKVDNMCIIVJGR-UXHLAJHPSA-N	442.522	5.759	50	50	IKGA	
CCOC(=O)c1ccccc1N/C=C(/C#N)c1nc(-c2cc3ccccc3oc2=O)cs1	9375617	PAROSYBWVSWGDC-SSZFMOIBSA-N	443.484	5.070	50	50	IKGA	
CC(C)[C@H](C)/C=C/[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@@]21C	1857795467	YMHFKAGSCRHVTB-VPNVGESRSA-N	433.120	7.916	50	50	IKGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1CCN(Cc2cc3ncc(Br)cc3o2)C1	169794236	ISUUPZMZHJRJOL-CQSZACIVSA-N	425.443	5.434	50	50	IKGA	in-vitro
C[C@@H]([C@@H]1CCC[C@H]1P(C(C)(C)C)C(C)(C)C)P(c1ccccc1)c1ccccc1	261364483	QBIZCKHDRQWUDD-GVXSCFBNSA-N	426.565	7.755	50	50	IKGA	
COc1cc(/C=N/NC(=O)c2cc3ccccc3o2)ccc1OC(=O)c1ccc(Cl)cc1	2506448	YBCQBMOGOOECMV-VULFUBBASA-N	448.862	5.078	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1cc(O)ccc1O	13321547	YDKDBOFNRXELBA-MZJWZYIUSA-N	431.879	5.120	50	50	IKGA	
CC1=C(C#N)[C@@H](c2sc3ccccc3c2Br)C2=C(CC(C)(C)CC2=O)N1	25695193	PHXGNBNWAILFTL-QGZVFWFLSA-N	427.367	5.791	50	50	IKGA	
c1ccc(C(c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	73257577	DHNQPIMYRSXJMH-UHFFFAOYSA-N	429.523	6.770	50	50	IKGA	
Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3cccc(Cl)c3)s2)cc1	1867452	LKQNWNCYORLQRO-UFFVCSGVSA-N	449.026	5.035	50	50	IKGA	
COc1cc(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)ccc1Oc1ccc([N+](=O)[O-])cn1	9235346	PMPPYYUVPHXTIB-LICLKQGHSA-N	441.447	5.348	50	50	IKGA	
N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1nn(-c2ccccc2)c(N)c1C#N	12377085	KJGUKNZOTGKBBS-SDNWHVSQSA-N	446.297	5.957	50	50	IKGA	
COc1cc(/C=N/NC(=O)c2oc3ccccc3c2C)cc(Br)c1OC(C)C	19642796	RFKWQWYQBIQTAY-FOKLQQMPSA-N	445.313	5.063	50	50	IKGA	
COc1c(Cl)cc(Cl)cc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)C[C@H](c1ccccc1)C2	1110904	XCBQPYDIZHHOLX-RBZFPXEDSA-N	441.314	5.210	50	50	IKGA	
C/C(=N\NC(=O)COc1ccc(Cl)c(C)c1)c1cccc(NC(=O)c2ccc(C)cc2)c1	8453943	ABFGBRGPRPQFFY-MTDXEUNCSA-N	449.938	5.128	50	50	IKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	4347418	GFZKQJWKJXTKLX-WPWMEQJKSA-N	436.939	5.862	50	50	IKGA	
CC(C)[Si](O[C@@H]1C=COC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C	169834015	MKMPZBFQTKBEIC-DHIUTWEWSA-N	428.806	7.652	50	50	IKGA	
COc1ccc(N/C=C(/C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c(OC)c1	2820669	RSLNDXYEJIKMEU-RAXLEYEMSA-N	432.332	6.111	50	50	IKGA	
CC/C(=N\NC(=O)c1cc(-c2cccc(Cl)c2)nc2ccccc12)c1cc(O)ccc1O	13321433	KKERGHUZWMFZEO-SGWCAAJKSA-N	445.906	5.511	50	50	IKGA	
CCCc1cc(C(=O)N/N=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)cs1	19645725	NWPROXJOYDDNLQ-BRJLIKDPSA-N	447.387	6.350	50	50	IKGA	
Cc1cc([N+](=O)[O-])ccc1N/C=C(\C#N)c1nc(-c2cccc(Br)c2)cs1	22023080	BKXVQMVOOGGIKR-GXDHUFHOSA-N	441.310	5.766	50	50	IKGA	
Cc1cc(Cl)ccc1NC(=O)CCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1	1946930	ZCACJQQVGBCPCX-WGOQTCKBSA-N	435.911	5.310	50	50	IKGA	
COc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(F)cc1	1967300	SJDDOYZRXIXBSW-LPYMAVHISA-N	437.492	5.060	50	50	IKGA	
CCCCCCc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1	25558944	WPLPDKNKVJAUEH-WEMUVCOSSA-N	449.598	7.179	50	50	IKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	2530456	RCBHZSKGEWVWBN-LQKURTRISA-N	444.918	5.601	50	50	IKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1cccc2ccccc12)c1ccccc1	4283050	PBFUQFUCNKXLGY-NDZAJKAJSA-N	444.490	5.976	50	50	IKGA	
CCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)ccc1OCc1ccc(C(=O)O)cc1	16319935	OPAKYTYUGSVQHM-BKUYFWCQSA-N	433.891	6.080	50	50	IKGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1	5353705	REFXVRUOMDADEU-BHGWPJFGSA-N	425.275	5.006	50	50	IKGA	
C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccc(C)cc1)c1ccc(NC(=O)c2csc(C)c2C)cc1	13322215	NDAACQVLMXDBAZ-OUUJFTEISA-N	445.588	5.570	50	50	IKGA	
C=CCc1cc(/C=C(/C#N)c2ccc(F)cc2)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	16393575	AHGMYJIKYGBAIO-XKZIYDEJSA-N	444.462	6.114	50	50	IKGA	
COc1ccc(/C(C)=N/NC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)cc1	4528130	KKJGHGGSZGULPO-ZTKZIYFRSA-N	438.531	5.156	50	50	IKGA	
O=P(CCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	2529838	OGJJWCHXAGSHLL-UHFFFAOYSA-N	442.479	5.914	50	50	IKGA	
CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2cccc(Cl)c2)C2=C1C(=O)CCC2	5949781	OUIWAKOLMAODDN-IBGZPJMESA-N	442.009	5.818	50	50	IKGA	
CC(C)(C)c1ccc([C@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3)C3=C2C(=O)CCC3)s1	8404584	SGBLLTQDMQWXTI-OAQYLSRUSA-N	448.548	5.259	50	50	IKGA	
CCOc1cc(/C=C(/C#N)c2ccc(F)cc2)cc(Cl)c1OCc1ccccc1C#N	12364113	KQYSIPXFXSJHHO-NHDPSOOVSA-N	432.882	6.393	50	50	IKGA	
Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)N/N=C\c3sccc3C)c2c1	17095555	MSKWQTKAEHULBW-DICXZTSXSA-N	427.573	6.467	50	50	IKGA	
CCCCCCCOc1ccc(/C(CCC)=N/NC(=O)[C@H]2C[C@@H]2c2ccccc2)c(O)c1	100026559	WDYAWSCWTYDRCH-SMPSLTFVSA-N	436.596	6.166	50	50	IKGA	
CC(=O)OC/C(C#N)=C1\CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257348223	CKWFORLOHLVCPJ-BZDDJVNSSA-N	425.569	5.264	50	50	IKGA	
CCSc1sccc1[C@@H]1C(C#N)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CCC2	1176918	AUNACWRFZRUDBQ-LJQANCHMSA-N	442.009	5.818	50	50	IKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1cc(-c2ccc3ccccc3c2)n[nH]1	5403086	UDAPTDKUBLSQGP-UXHLAJHPSA-N	440.506	6.300	50	50	IKGA	
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2cccc(Cl)c2)c1	19834384	RGJBZEICMDMQFF-JFLMPSFJSA-N	444.922	5.030	50	50	IKGA	
C/C(=N/NC(=O)COc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1	22339036	DESLLVJEULAAPU-QQXSKIMKSA-N	443.330	5.492	50	50	IKGA	
CCOc1ccc(-c2cc(C(=O)N/N=C/c3c(C)cc(C)cc3C)c3ccccc3n2)cc1	2089761	FXZMSHYAZPPCFW-STBIYBPSSA-N	437.543	5.990	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(F)cc2)ccc1OCc1ccc(Cl)cc1	4347410	QRWSXEAIGLRDKC-VULFUBBASA-N	426.875	5.221	50	50	IKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)COc3cccc(Cl)c3Cl)cc2)cc1	2391594	BBVDWMFWEZEIJX-LGJNPRDNSA-N	443.330	5.410	50	50	IKGA	
Cc1ccccc1C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2553405	KIXMEWRWPUHYMH-LQKURTRISA-N	442.902	5.785	50	50	IKGA	
O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Br)cc1	23283595	WVRLHKCHFQWOHX-MYYYXRDXSA-N	445.320	5.066	50	50	IKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	102273338	VSOXVMZIMBRCDN-YZSQISJMSA-N	430.976	6.128	50	50	IKGA	
C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CO	198071192	NIRJEDPAKOGUNG-JMMKEDKOSA-N	444.776	7.815	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(-c2ccc(Cl)cc2Cl)o1	625590	NVWIMOCMUSNXRD-LJQANCHMSA-N	429.303	5.704	50	50	IKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1cccs1	1250614	GBVHEWYJRHZSSI-FSJBWODESA-N	440.981	5.042	50	50	IKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2F)c1	2531412	QDVBACLLEYWUAY-LQKURTRISA-N	426.447	5.270	50	50	IKGA	
C/C(CC(=O)Nc1ccccc1)=N\NC(=O)c1ccc(COc2ccc(Cl)cc2)cc1	102309831	KAZZAOSTIRDAJJ-WPWMEQJKSA-N	435.911	5.054	50	50	IKGA	
COc1cc(/C=C(/C#N)c2cccc(C#N)c2)ccc1OCc1ccc(Cl)cc1Cl	16448338	IWCHUCIAIRKBOD-UKWGHVSLSA-N	435.310	6.517	50	50	IKGA	
CC(C)(C)OC(=O)n1c(Br)cc2cc(O[Si](C)(C)C(C)(C)C)ccc21	261494250	SSZDKYLHWHJOCM-UHFFFAOYSA-N	426.427	6.571	50	50	IKGA	
COc1cccc(C(=O)N/N=C/c2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)c1	2531077	CFDMDWLZUMWORI-OGLMXYFKSA-N	438.483	5.140	50	50	IKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)cc3)cc2)cc1	4260650	HOKNXWFJNGMLHF-WGOQTCKBSA-N	436.895	5.112	50	50	IKGA	
Cc1ccc(/C=C(/C#N)c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)s1	8990003	DKILZOLSHQPPGX-YBEGLDIGSA-N	426.522	6.504	50	50	IKGA	
C[C@]12CCC3(CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C#N)O[Si](C)(C)C)OCCO3	253527917	RWJNBTHURCCYMN-PAXOCGFSSA-N	429.677	5.806	50	50	IKGA	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@@]34CC[C@]5(C[C@H](O)CC[C@@]5(C)[C@H]3CC[C@]12C)OO4	257347309	DPGGKQMEXXPPJG-YRWGESHFSA-N	430.673	6.698	50	50	IKGA	
C[C@H]1CN(C(=O)Nc2cc(Br)ccc2CO[Si](C)(C)C(C)(C)C)CCO1	253424964	MZEXZINDBRIBKO-AWEZNQCLSA-N	443.458	5.224	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]34CC[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	257355927	DPGGKQMEXXPPJG-DNMFWRNFSA-N	430.673	6.698	50	50	IKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)C(Oc1ccccc1)Oc1ccccc1	2903180	WSRNSCBLVPECPF-TWKHWXDSSA-N	446.506	5.927	50	50	IKGA	
N#C/C(=C\c1ccc(Cl)cc1Cl)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	4010468	ZEJDRPIHSIKFQS-UDWIEESQSA-N	433.363	7.848	50	50	IKGA	
O=c1sc2ccccc2n1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	97950628	XVQXHGJUGWBVII-UHFFFAOYSA-N	426.501	5.015	50	50	IKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1	2543176	TWPQHXJGPDVVLC-BRJLIKDPSA-N	447.705	5.630	50	50	IKGA	
COc1ccc2nc(Cl)c(/C=C(\C#N)c3nc(-c4ccc(Cl)cc4)cs3)cc2c1	16511580	SCSIKLACVMWWLJ-CXUHLZMHSA-N	438.339	6.738	50	50	IKGA	
Cc1cc(OCc2ccc(/C=C(\C#N)C(=O)Nc3cccc([N+](=O)[O-])c3)o2)ccc1Cl	17101725	LMRVHLVVPMMCBI-XNTDXEJSSA-N	437.839	5.274	50	50	IKGA	
CC(C)(C)[Si](C)(C)OC[C@H]1CCN(Cc2cc3ncc(Br)cc3o2)C1	169794237	ISUUPZMZHJRJOL-AWEZNQCLSA-N	425.443	5.434	50	50	IKGA	in-vitro
O=C(N/N=C/C=C/c1ccccc1)c1cc(Br)ccc1OCc1ccccc1	2388531	JPVBQYPETNOYNV-ROKDCWTOSA-N	435.321	5.457	50	50	IKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1cccc(OCc2ccccc2)c1	4287638	RAVIPYIAWYGHLT-VUTHCHCSSA-N	436.511	5.462	50	50	IKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccccc1)c1ccc(Cl)cc1	5296808	QPFVBUFLGDXFCZ-WPWMEQJKSA-N	448.979	5.371	50	50	IKGA	
C[C@]12CC[C@@H](OCOCc3ccccc3)[C@H]1C[C@H](Br)[C@]1(C)O[C@@H]2[C@@H]2CC=C[C@@H]21	101141589	OBPCRPILPQIEJG-QNXVRFHHSA-N	447.413	5.479	50	50	IKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3F)[nH]n2)cc1	102300574	CBBJSCXUGLJACG-OVVQPSECSA-N	436.531	5.719	50	50	IKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)c1ccc(O)cc1	2532099	PCHBRRNBCPHEMJ-JFLMPSFJSA-N	444.874	5.182	50	50	IKGA	
O=C(N/N=C/c1cccc(Br)c1)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1	5354047	PQIWRQSAZJPVMS-MFKUBSTISA-N	445.320	5.270	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1	100647688	IFKHLNJHVZADSP-XTCLZLMSSA-N	431.621	7.306	50	50	IKGA	
COc1cc(/C=C(\C#N)C(=O)c2ccccc2)ccc1OC(=O)c1ccc(C(C)(C)C)cc1	2325809525	FVPLLCSHDAGCKC-CJLVFECKSA-N	439.511	6.002	50	50	IKGA	
COc1cccc(-c2csc(/C(C#N)=C\Nc3cc(OC)c(Cl)cc3OC)n2)c1	15659432	HQXUKCCJRHDEIJ-KAMYIIQDSA-N	427.913	5.466	50	50	IKGA	
O=C(Cc1ccccc1)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4229806	PRXDOQOGVNVOJJ-CVKSISIWSA-N	448.931	5.467	50	50	IKGA	
CCOC(=O)N/N=C(/C)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253498995	BHLVYDMAVBWYJH-DPPKOYDNSA-N	442.600	5.539	50	50	IKGA	biogenic
N#C/C(=C/c1cc(Br)ccc1OCc1ccccc1C#N)c1cccc(F)c1	2873104	CCYIOJPMJWVZIM-JMIUGGIZSA-N	433.280	6.103	50	50	IKGA	
Cc1cc(/C=C(/C#N)c2ccc(C(=O)O)cc2)c(C)n1-c1sc2c(c1C#N)CCCC2	16447857	MOIWFTZSJFFAJU-NDENLUEZSA-N	427.529	5.669	50	50	IKGA	
CCCCOc1ccc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4366567	OLIKHZXPQOAPLW-KUDAPRQGSA-N	446.547	5.362	50	50	IKGA	
Cc1cc(Cl)ccc1OCCCC(=O)NNC(=S)Nc1ccc(Cl)c(Cl)c1	19645348	STZPZDXERSPAKK-UHFFFAOYSA-N	446.787	5.132	50	50	IKGA	
C=CCC[C@]1(C)/C(=N/NC(N)=O)CC[C@@H]2[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]1[C@H](C)CCCC(C)C	257348417	FKDQTWHEENTAQA-DICLBYNKSA-N	443.720	7.298	50	50	IKGA	
NC(=O)N/N=C/C1=C(c2ccccc2)S[C@@H](c2ccccc2)C(Cc2ccccc2)=C1	2847361	URPXMCGTWAAJJM-USMPFQSLSA-N	425.557	5.709	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(N)=C(C#N)[C@H]2c1ccsc1	713528	LVUIQRZPQIMGDE-LJQANCHMSA-N	443.494	5.708	50	50	IKGA	
COc1ccc(OC)c(N/C=C(/C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1	2282501	YGHCLUUNLGIOTK-RAXLEYEMSA-N	432.332	6.111	50	50	IKGA	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)C(F)(F)F)cc1	19643320	MRUWHCVJZXCMRO-HEVZUVGMSA-N	445.485	5.129	50	50	IKGA	
N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1cccc2ncccc12	943067	UPXWENMZGDNXKC-DTQAZKPQSA-N	433.389	6.059	50	50	IKGA	
CCC/C(=N\NC(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccc(Cl)cc1	17094609	HIGKFRASCPTMEU-HZHRSRAPSA-N	425.768	6.796	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)[C@@H]1c1ccco1	95544746	RVNXHIJHKQRNBI-HXUWFJFHSA-N	447.343	5.487	50	50	IKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(C)c(C)c3)C3=C2C(=O)CC(C)(C)C3)cc1	1079141	KAHSEYSRBQGNPH-DEOSSOPVSA-N	427.548	5.253	50	50	IKGA	
Cc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(C(F)(F)F)cc3)C3=C2C(=O)CCC3)c(C)c1	1132993	RZOOOZBFCLZAQC-QFIPXVFZSA-N	437.465	5.627	50	50	IKGA	
CCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c(OCC)c1	22340446	SPUZRUTUIVSVLK-SXGWCWSVSA-N	445.371	6.978	50	50	IKGA	
Cc1nn(C2CCCC2)cc1/C=N/NC(=O)[C@@]1(C)CC[C@@H](c2nc3ccccc3[nH]2)C1(C)C	390834860	JEGFPMPJLFPLPI-ZCLHDVGLSA-N	446.599	5.243	50	50	IKGA	
CC(C)[C@H](C)/C=C/[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@@]21C	118915756	YMHFKAGSCRHVTB-LMGZSVBISA-N	433.120	7.916	50	50	IKGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)ccc1OCc1ccc(Cl)cc1	625593	PLGCJSWOKDCQJU-NRFANRHFSA-N	441.314	5.387	50	50	IKGA	
O=C(N/N=C/c1ccccc1Br)c1ccccc1OCc1ccc(Cl)cc1	4365481	RCSJZSLRMBLKQQ-ZMOGYAJESA-N	443.728	5.445	50	50	IKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(OCc2ccccc2)cc1	4365999	OGYCUGONDZVVQF-DHRITJCHSA-N	429.303	5.102	50	50	IKGA	
CC(C)(C)C(=O)Nc1ccnc(Cl)c1CN1CC[C@H](CO[Si](C)(C)C(C)(C)C)C1	169794110	OTWNFIDIKYSBQC-INIZCTEOSA-N	440.104	5.563	50	50	IKGA	in-vitro
CCN(CC)c1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1	4231453	GPFRGIGTSNGZBB-WPWMEQJKSA-N	435.955	5.529	50	50	IKGA	
COc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1C#N	12364169	PELSTUYIAHEDDV-JMIUGGIZSA-N	435.310	6.517	50	50	IKGA	
CCOC(=O)N/N=C(/C)[C@@H]1[C@H](CC)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	823241524	KYGNNLDSEWCYTO-JIGRLQMGSA-N	430.633	5.684	50	50	IKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(C)c(C)c3)C3=C2C(=O)CC(C)(C)C3)cc1	1079143	KAHSEYSRBQGNPH-XMMPIXPASA-N	427.548	5.253	50	50	IKGA	
COc1ccc2ccccc2c1/C=N\NC(=O)COc1c(Cl)cc(Cl)cc1Cl	16133989	KCGOUOKIDYSGOO-VROXFSQNSA-N	437.710	5.338	50	50	IKGA	
O=C(c1ccc(Cl)cc1)c1ccc(OCCCCCCCCBr)cc1O	166923999	XLLNYJVTXFYWSK-UHFFFAOYSA-N	439.777	6.391	50	50	IKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1CC(=CBr)C[C@@H](O[Si](C)(C)C(C)(C)C)C1	195958306	GCYQQWTZQGQJBW-IAGOWNOFSA-N	435.595	7.230	50	50	IKGA	in-vitro
CC(=O)Nc1ccc(N/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1	2158022	SFQSTNCBWQCZGI-JLHYYAGUSA-N	429.332	6.052	50	50	IKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccco2)C(C#N)=C(SCc2ccccc2)N1	6530731	AYDANJDAOOZDBM-QHCPKHFHSA-N	427.529	5.548	50	50	IKGA	aggregator
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccc(OCc2ccccc2)cc1	3143825	ZQIUUSDRYASMJK-VUTHCHCSSA-N	436.511	5.462	50	50	IKGA	
CCOc1ccc(/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)c(OCC)c1	8399832	OUQDQEYJWDTXSE-WOJGMQOQSA-N	444.512	5.778	50	50	IKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3cc4ccc(OC)cc4nc3Cl)n2)cc1	22780909	PKSMYADNZQVYLN-WOJGMQOQSA-N	447.947	6.483	50	50	IKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1ccccc1	2566322	QYWQQZDALBRNRA-JVWAILMASA-N	428.875	5.476	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[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	261490501	YMHFKAGSCRHVTB-MMSJATITSA-N	433.120	7.916	50	50	IKGA	
Cc1ccc(N/C=C(\C#N)c2nc(-c3cc4cc([N+](=O)[O-])ccc4oc3=O)cs2)cc1	9034205	PSXYBJFRINPHBZ-RVDMUPIBSA-N	430.445	5.110	50	50	IKGA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Br)CC[C@]4(C)[C@H]3CC[C@@]21C	118930528	WDRGNJZPWVRVSN-DPAQBDIFSA-N	449.561	8.791	50	50	IKGA	in-vitro
N#C/C(=C\c1ccc(Br)cc1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	4010470	ONIKCUAJYLIWSC-KGENOOAVSA-N	443.369	7.304	50	50	IKGA	
CNc1oc(-c2ccc(Cl)cc2Cl)nc1P(=O)(c1ccccc1)c1ccccc1	100722980	IFAKPCGMTYDXHE-UHFFFAOYSA-N	443.270	5.330	50	50	IKGA	
C[C@]1(CBr)Cn2c(nc3scc(-c4ccc(Cl)cc4)c3c2=O)S1	1050692	MCGKTJFCPHFYLA-INIZCTEOSA-N	427.776	5.038	50	50	IKGA	
O=C(CSc1nc2ccccc2s1)N/N=C/c1c2ccccc2cc2ccccc12	2297199	BVOLUJVEUVHFLH-AFUMVMLFSA-N	427.554	5.845	50	50	IKGA	
COc1cccc(C(=O)NNC2=C(C(=O)C(F)(F)F)CCCCCCCCCC2)c1	254826704	JMSWSKPKLYISQJ-UHFFFAOYSA-N	426.479	5.230	50	50	IKGA	
O=C(CSCc1ccccc1Br)N/N=C/c1ccc(Cl)cc1Cl	2924576	NWZWRCSWRGSKKG-DNTJNYDQSA-N	432.170	5.139	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1)c1cccc2ccccc12	5359309	DUXKTOHZQWLETR-VUTHCHCSSA-N	430.511	6.051	50	50	IKGA	
CCc1ccc([C@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3)C3=C2C(=O)CC(C)(C)C3)s1	6284181	IPGSKITYUKUSLA-OAQYLSRUSA-N	448.548	5.160	50	50	IKGA	
CC1=C(C#N)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	19770476	OKTFVXUFHFGYMF-IQGLISFBSA-N	432.951	6.012	50	50	IKGA	
Cc1ccc(/C=C(/C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1	22781567	XWWRUJYZZLGNTH-PXNMLYILSA-N	449.329	6.052	50	50	IKGA	
N#C/C(=C(/O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nc(-c2ccccc2)cs1	100892790	QXBLJAINWJPCQM-FXBPSFAMSA-N	438.430	7.039	50	50	IKGA	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccccc1OCc1ccc(Cl)cc1	2533904	SSHKYUFSGJQNMX-BRJLIKDPSA-N	433.722	5.990	50	50	IKGA	
CCOC(=O)N/N=C(/C)[C@@H]1[C@@H](CC)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857741696	KYGNNLDSEWCYTO-MVCREIMESA-N	430.633	5.684	50	50	IKGA	
CCC(CC)C(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc(Br)s2)c1	1002324	HLTBXZOMEWUMBC-WSDLNYQXSA-N	436.375	5.039	50	50	IKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccccc3)[nH]n2)cc1	102303006	JMWHMCCNXGZYJK-NHFJDJAPSA-N	432.568	5.970	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)[C@H]1c1sccc1C	1199130	DGUJZWNSWAAMQG-HXUWFJFHSA-N	442.993	5.611	50	50	IKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(C)cc1)c1ccc(F)cc1	5350366	RVWKYVXWFAAPIJ-MTDXEUNCSA-N	446.551	5.165	50	50	IKGA	
N#C/C(=C\c1cc2ccccc2nc1Cl)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	22780717	VCLIYGCIMKDQPK-OVCLIPMQSA-N	442.758	7.383	50	50	IKGA	
CCCCOc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1	4365483	BEIVTCWNZGXCBT-WPWMEQJKSA-N	436.939	5.862	50	50	IKGA	
COc1cc(/C=C(\C#N)C(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F	1776032858	JRWKJGIKIBTXMV-AWNIVKPZSA-N	445.315	5.303	50	50	IKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)c1ccccc1Cl	2552685	CFKYPCNUJUKQSQ-BRJLIKDPSA-N	447.705	5.630	50	50	IKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccccc1	4209780	PPNPMWFWCKMOMU-AFUMVMLFSA-N	434.904	5.538	50	50	IKGA	
Cc1ccccc1C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	4335679	IBWWOXCXIODIHW-DHRITJCHSA-N	427.287	5.285	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1	5353659	GXLYOXTYKDKUOA-GZIVZEMBSA-N	428.106	5.454	50	50	IKGA	
CCCOc1c(Br)cc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1OCC	16286556	QQSKNZLVLXQWRO-GDNBJRDFSA-N	426.314	5.577	50	50	IKGA	
CCCCCCSC1=C(C#N)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N1	19802622	XMXZYAJRTJBNPK-QFIPXVFZSA-N	437.634	6.396	50	50	IKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2553542	BHBSVRAJSWMJKZ-JFLMPSFJSA-N	436.939	5.572	50	50	IKGA	
CC(=O)C1=C(C)NC(SCc2cccc([N+](=O)[O-])c2)=C(C#N)[C@@H]1c1sccc1C	19759790	FVLCOWMJBYIEDG-IBGZPJMESA-N	425.535	5.183	50	50	IKGA	
CCO[Si](CCCCCCCC[Si](OCC)(OCC)OCC)(OCC)OCC	169993873	OSAJVUUALHWJEM-UHFFFAOYSA-N	438.754	5.424	50	50	IKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cccc(Oc2ccccc2)c1	2900871	KQYFGCUHYXUNAD-WTJYETQFSA-N	439.309	5.159	50	50	IKGA	
CCCCOc1ccc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4366566	OLIKHZXPQOAPLW-APMPPKRVSA-N	446.547	5.362	50	50	IKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccccc3)[nH]n2)cc1	101013738	ILNRSWHEAPWAQH-PQNPBBKWSA-N	444.579	6.245	50	50	IKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1	4210855	UTRQAXXADLYTFI-MTDXEUNCSA-N	437.499	5.077	50	50	IKGA	
N#C/C(=C/c1ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)o1)c1nc2ccccc2[nH]1	16319405	PUBHKPGHFLFPFK-JWGURIENSA-N	445.478	6.244	50	50	IKGA	
N#C/C(=C\c1cccn1Cc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1	17097200	UIXMXWMQEUYBJP-XNTDXEJSSA-N	430.722	6.042	50	50	IKGA	
C=CCOc1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CCC3)cc1	2387637	RETBVYVPWYUMDF-QHCPKHFHSA-N	431.923	5.210	50	50	IKGA	
COc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1[N+](=O)[O-]	22023091	KLOVCZZACHTABZ-SDQBBNPISA-N	432.288	6.098	50	50	IKGA	
ICCC12CC=CCC1(CCI)CC=CC2	101050040	JCMVPBHLRWOMAO-UHFFFAOYSA-N	442.122	5.309	50	50	IKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)/C=C/c2ccccc2Cl)cc1	1750100	LGTSWANVLSBSRP-XNTDXEJSSA-N	442.987	5.293	50	50	IKGA	
O=C(Oc1ccc(/C=N/NC(=O)C2CCCCC2)cc1)c1sc2ccccc2c1Cl	2391561	JBVUIIDZGZWPHD-AFUMVMLFSA-N	440.952	5.804	50	50	IKGA	
COc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1cccc(F)c1	16319923	IXNJYTWZWBGQII-NVMNQCDNSA-N	438.842	6.039	50	50	IKGA	
CC(C)(C)P(C[C]1C=CC=C1P(c1ccc(F)cc1)c1ccc(F)cc1)C(C)(C)C	1501018257	PNMOFMFYPLQSRC-UHFFFAOYSA-N	443.478	7.505	50	50	IKGA	
O=C(N/N=C/c1c(OCc2ccccc2Cl)ccc2ccccc12)c1ccccc1O	2051747	WXADZTYZFJKEEF-JFLMPSFJSA-N	430.891	5.542	50	50	IKGA	
CC(C)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)cc1	9014133	LNHRAWSYFOTSRX-JVWAILMASA-N	442.588	5.450	50	50	IKGA	
N#C/C(=C/Nc1cc(Cl)ccc1Cl)c1nc(-c2cc3ccccc3oc2=O)cs1	9329889	VVHLIQAYNOPEHE-RAXLEYEMSA-N	440.311	6.200	50	50	IKGA	
C[C@H]([C@@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1	2545364	FWXAUDSWDBGCMN-DNQXCXABSA-N	426.480	6.029	50	50	IKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3C)c2C)c1	8842851	SZNYBSZGEQDGOQ-MOSHPQCFSA-N	444.491	5.255	50	50	IKGA	
CCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	643835	OZKKZZKSCNIQAX-DEOSSOPVSA-N	444.531	5.115	50	50	IKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](Br)CC[C@]4(C)[C@@H]3CC[C@]12C	256450558	WDRGNJZPWVRVSN-REBUVGRLSA-N	449.561	8.791	50	50	IKGA	
Cc1[nH]c2ccc(Br)cc2c1CC(=O)N/N=C/c1ccc(Cl)c(Cl)c1	1206370	FRRDFJOGBXYARU-LSFURLLWSA-N	439.140	5.238	50	50	IKGA	
COc1c(Br)cc(Br)cc1/C=C(\C#N)c1nc2ccccc2[nH]1	15162451	YZIFVTZLIBILFF-IZZDOVSWSA-N	433.103	5.161	50	50	IKGA	
C/C(CCc1ccc(-c2ccccc2)cc1)=N\NC(=O)c1ccc(OCc2ccccc2)cc1	220981362	YVZMDXFQBMPPEN-UQRQXUALSA-N	448.566	6.671	50	50	IKGA	
N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)C(=O)Nc1cccc2cccnc12	1751305	GAPBGBBBGOGLTD-NTCAYCPXSA-N	434.282	6.347	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)[C@H]2c1ccccc1	705492	MDZSXDZQFPSYKV-OAQYLSRUSA-N	448.364	5.390	50	50	IKGA	
N#CC1=C(n2cccc2)N(c2ccc(F)c(Cl)c2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1	12360539	KYPSPQUDWLWQKX-QHCPKHFHSA-N	444.897	5.679	50	50	IKGA	
N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nc(-c2cccs2)cs1	16319968	BJFYHFHBHTUOCG-GXDHUFHOSA-N	428.460	7.215	50	50	IKGA	
CCOc1cccc(/C=N/NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)c1O	2090455	QJNDYJINVDBCFU-JVWAILMASA-N	425.488	5.078	50	50	IKGA	
Cc1cc([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c(C)s1	2520964	YZENAVOYTHYZJP-FQEVSTJZSA-N	443.494	5.689	50	50	IKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)[C@@H](C)Oc3cccc4ccccc34)cc2)cc1	4326667	PXRAGEVACWRTHO-LJVLJBDNSA-N	438.527	5.645	50	50	IKGA	
CCCCc1ccc(NC(=S)NNC(=O)CSCc2ccc(F)cc2Cl)cc1	19630986	WPLYTFONPGVNBX-UHFFFAOYSA-N	440.009	5.073	50	50	IKGA	
Cc1ccc(NC(=O)c2ccc(CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1	22063639	WUGWDFMSJPJUEZ-UHFFFAOYSA-N	429.911	5.582	50	50	IKGA	in-vitro
Cc1ccc(SC(Sc2ccc(C)cc2)=C(C#N)NC(=O)c2ccccc2F)cc1	334162734	QPTXJNBFSNKRHM-UHFFFAOYSA-N	434.561	6.450	50	50	IKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(C)cc1)c1cccs1	730121	XHJKOTAFGYWBAR-KOEQRZSOSA-N	434.590	5.087	50	50	IKGA	
COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(C)s3)c3ccccc3n2)c(OC)c1	1003489	IJZVWYZJMSNMSG-JVWAILMASA-N	445.544	5.443	50	50	IKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cccc(Oc2ccccc2)c1	2900873	KQYFGCUHYXUNAD-DTVDJLOLSA-N	439.309	5.159	50	50	IKGA	
COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(F)cc1Cl	15799936	LHCNQIAOIHZRPT-LICLKQGHSA-N	433.870	6.007	50	50	IKGA	
C/C(=N/NC(=O)c1ccoc1C)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1	16676408	GIHDEVCBSVPEIT-ROTLSHHCSA-N	430.291	5.301	50	50	IKGA	
Cc1ccc(C(=O)CSC2=C(C#N)[C@@H](c3ccco3)C3=C(CC(C)(C)CC3=O)N2)cc1	1113050	CEFWDGAPCNEKBB-QFIPXVFZSA-N	432.545	5.269	50	50	IKGA	
CCc1ccc([C@H]2C(C#N)=C(SCC(=O)c3ccc(C)c(C)c3)NC(C)=C2C(C)=O)cc1	1198996	KDAAOWMCEHKHHU-SANMLTNESA-N	444.600	5.767	50	50	IKGA	
CC(C)OC(=O)c1ccsc1NC(=O)/C(C#N)=C/c1ccc(-c2ccccc2Cl)o1	19632687	DSCHTQVLTREQQU-SDNWHVSQSA-N	440.908	5.772	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1)c1ccc(Cl)cc1	33340530	MQFPYZRBLXRGQI-WPWMEQJKSA-N	444.922	5.463	50	50	IKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1	102317413	IKVCRLZKPXESPY-OVVQPSECSA-N	445.003	6.518	50	50	IKGA	
Cc1cccc(N2C(N)=C(C#N)[C@@H](c3ccc(Br)cc3)C3=C2CCCC3=O)c1	1022618	UZCGFIGHJJYYFI-OAQYLSRUSA-N	434.337	5.062	50	50	IKGA	
CC(C)(C)SSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	2168658	ZDUMTHLUTJOUML-IBGZPJMESA-N	431.579	5.158	50	50	IKGA	in-vitro
CSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2ccc(C)cc2)C2=C1C(=O)CC(C)(C)C2	2520945	ZPGMZFMMNZGWTD-OAQYLSRUSA-N	449.645	6.028	50	50	IKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)c3n[nH]c4c3CCc3ccccc3-4)ccc21	2388953	QDLUKNCGGPFEDG-LQKURTRISA-N	433.515	5.067	50	50	IKGA	
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl	101148253	OCHOKXCPKDPNQU-FHPNKJTRSA-N	444.227	5.900	50	50	IKGA	
O=C(CCn1c2ccccc2c2ccccc21)NNC(=O)Nc1ccc(Cl)c(Cl)c1	3468927	QREDOAAADINYHN-UHFFFAOYSA-N	441.318	5.344	50	50	IKGA	
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	4099032	FRPJXPJMRWBBIH-RBRWEJTLSA-N	440.411	5.182	50	50	IKGA	fda
Cc1ccc([C@]23C[C@H](C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)[C@H]3Cl)cc1	252428143	QZQNBOQVPHCQLF-RNHNHXFSSA-N	430.935	5.284	50	50	IKGA	
CCCCCCCCCCCCCCCCN1C=C/C(=C\C=C(C#N)C#N)c2ccccc21	100670129	OUMFYYPURRVXHH-SGWCAAJKSA-N	443.679	8.859	50	50	IKGA	
CCCCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCCCC	101011235	SVGNDURHFRBFAR-UHFFFAOYSA-N	434.844	7.242	50	50	IKGA	
CCc1ccc(C(=O)CSC2=C(C#N)[C@H](c3ccc(CC)cc3)C(C(C)=O)=C(C)N2)cc1	1199001	WRLVZBUUUVPCQE-SANMLTNESA-N	444.600	5.712	50	50	IKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1c2ccccc2cc2ccccc12	2902548	ICFKKVIWSPBGKN-AFUMVMLFSA-N	433.305	5.285	50	50	IKGA	
COc1ccc(-c2csc(/C(C#N)=C\Nc3cc(OC)c(Cl)cc3OC)n2)cc1	15659472	QRAHPTMVLDLDRT-KAMYIIQDSA-N	427.913	5.466	50	50	IKGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccc4ccccc34)c2[C@H]1c1cccc(C(F)(F)F)c1	1175688	WSYQNVYWGPKMEK-IBGZPJMESA-N	432.405	5.467	50	50	IKGA	
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N=C=S)c1	2567731	BNAKCEFXXMHXDQ-OAQYLSRUSA-N	448.419	5.566	50	50	IKGA	in-vitro
COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(Br)c1OC(C)C	2970182	WLHPEVOJGQWTTC-RQZCQDPDSA-N	443.341	5.407	50	50	IKGA	
O=C(CSc1nc2ccccc2s1)N/N=C/c1cccc(OCc2ccccc2)c1	1777949	ZOBWDUCKCYDMPZ-ZVHZXABRSA-N	433.558	5.118	50	50	IKGA	
COc1cc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)c([N+](=O)[O-])cc1OCc1ccccc1	16384100	HCNKPXHROAKWFN-ODLFYWEKSA-N	440.459	5.431	50	50	IKGA	
BrC[C@H](Br)c1ccc([C@@H](Br)CBr)cc1	1627106	KDBQQANTDCVPDZ-UWVGGRQHSA-N	449.806	5.348	50	50	IKGA	in-vitro
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1ccc(Br)cc1	2553197	PXALKDDIILIADM-ZMOGYAJESA-N	443.728	5.445	50	50	IKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc4ccccc4c3)cc2)cc1	4302597	LTKMOSHXBXPXDG-DFVFNMDZSA-N	438.527	5.645	50	50	IKGA	
Cc1cc([C@H]2C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)c(C)s1	9981580	MZNAVRBDLNXEIV-NRFANRHFSA-N	437.996	5.959	50	50	IKGA	
Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1sc2c(c1C#N)CCCC2	22130519	XFOLMPCBGYMRLG-LDADJPATSA-N	444.535	5.591	50	50	IKGA	
O=C(N/N=C/c1cccc(Cl)c1Cl)c1ccc(OCc2ccc(Cl)cc2)cc1	2575862	YKWPITDMGKWQID-BRJLIKDPSA-N	433.722	5.990	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1	9045380	BGWDTODSDZXLNU-RPPGKUMJSA-N	435.314	5.399	50	50	IKGA	
COc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Br)c1OCc1ccccc1	16195681	BESFWPQWMNBKMV-GRSHGNNSSA-N	438.296	6.240	50	50	IKGA	
COc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3cccc(Cl)c3)c3ccccc3n2)c1	2089621	AYGUWHNOMPRQQB-JFLMPSFJSA-N	445.906	5.336	50	50	IKGA	
Cc1ccc([C@@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)s1	2846516	QEFJNNZVHCPQRP-IBGZPJMESA-N	429.467	5.380	50	50	IKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccc(C)c3)cc2)cc1	4261002	HRAVVZJDBHQJFV-OVVQPSECSA-N	430.504	5.157	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cc(Cl)ccc1OCc1ccccc1	644026	GPAFORNSAQHKBA-QFIPXVFZSA-N	434.923	5.370	50	50	IKGA	
O=C(COc1cccc(Cl)c1)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	2530502	GNWSSEFBAAROKL-DHRITJCHSA-N	429.303	5.102	50	50	IKGA	
Cc1cc(C)c(/C=N/NC(=O)COc2cc(C)c(Br)cc2C(C)C)c(C)c1	2898054	IXOOFCLDCVYBKJ-BHGWPJFGSA-N	431.374	5.335	50	50	IKGA	
C/C(=N\NC(=O)c1csc2ccccc12)c1cccc(NC(=O)c2ccc(C)s2)c1	8454263	KUDFDKKSJLDDEE-MFKUBSTISA-N	433.558	5.678	50	50	IKGA	
Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc(O)c3ccccc3n2)c1	16293531	IHZPQFKXRFONKC-HMMYKYKNSA-N	443.510	5.869	50	50	IKGA	
CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C	96941869	LZWZPGLVHLSWQX-XMMPIXPASA-N	438.612	5.876	50	50	IKGA	investigational
C=CCC[C@]1(C)/C(=N/NC(N)=O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]21	257348418	FKDQTWHEENTAQA-UJLCMGKWSA-N	443.720	7.298	50	50	IKGA	
N#CC1=C(N)N(c2cc(C(F)(F)F)ccc2Cl)C2=C(C(=O)CCC2)[C@H]1c1cccnc1	713606	BPMRYKIRUVXVDG-IBGZPJMESA-N	444.844	5.059	50	50	IKGA	
COc1cccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)c1OCc1c(F)cccc1Cl	1791293	XYJGHAVMHIILLL-SFQUDFHCSA-N	438.842	6.039	50	50	IKGA	
CCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)c(OCC)c1	16671741	BEYMOAAKTOSLFY-OQLLNIDSSA-N	445.371	6.978	50	50	IKGA	
CCCCCCCCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3C)cs2)cc1	103012012	ZCIBVKABDFJPTB-HKOYGPOVSA-N	444.644	8.230	50	50	IKGA	
O=C(N/N=C/c1cccs1)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1	9089118	JYSUVZGLYXGMSK-ZMOGYAJESA-N	436.924	5.135	50	50	IKGA	
N#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)C(=O)Nc1ccc(Cl)cc1	9310997	UEFNFXWCHUNVTB-UKTHLTGXSA-N	427.243	5.497	50	50	IKGA	
O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1	9375187	NFXBHZFGIRNUNT-MZJWZYIUSA-N	448.885	5.212	50	50	IKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1)c1ccc(Cl)c(Cl)c1	4210106	MUHYRDQJKPUSNM-BRJLIKDPSA-N	447.705	5.630	50	50	IKGA	
CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)[C@@H]1c1ccccc1Cl	16676384	SQHRLFWIDJFANG-NRFANRHFSA-N	426.994	6.108	50	50	IKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C2CCCCC2)cc1	2542820	GIOZKSKCEWUZDV-MTDXEUNCSA-N	444.531	5.488	50	50	IKGA	
CC1=C(C#N)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	1202184	BJTDIFOZMQICIP-PEBXRYMYSA-N	443.761	6.532	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1	4303057	XGJZKMGMKKDTFK-VULFUBBASA-N	443.330	5.735	50	50	IKGA	
N#C/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(Br)cc1	16400100	PDXACPABNLGNQF-LCYFTJDESA-N	429.657	6.335	50	50	IKGA	
CCCC(=NNC(=O)C(O)(c1cc(C)ccc1C)c1cc(C)ccc1C)c1ccccc1	252679765	QQQLTFFPQRORFA-UHFFFAOYSA-N	428.576	5.477	50	50	IKGA	
N#C/C(=C/c1ccccc1OCc1ccc(Br)cc1)c1nc2ccccc2[nH]1	6143404	RAWKHSUZRWLUMN-AQTBWJFISA-N	430.305	5.969	50	50	IKGA	
CCc1ccc([C@H]2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CC(C)(C)C3)cc1	713599	OZWWISQEFNKKLS-QHCPKHFHSA-N	442.519	5.098	50	50	IKGA	
COc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccccc1	948120	DZLSBJMQWYXADF-FYJGNVAPSA-N	439.920	5.266	50	50	IKGA	
COC(=O)c1cccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)c2C)c1	1195104	UHMJURKTTHATCK-UNOMPAQXSA-N	433.895	5.080	50	50	IKGA	
C/C(=N\NC(=O)c1ccccc1I)c1ccc(-c2ccccc2)cc1	12343236	UDFOEUPWXJDTOS-HZHRSRAPSA-N	440.284	5.112	50	50	IKGA	
N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1cccc2cccnc12	943066	YPKFOKUSUSUDID-GHRIWEEISA-N	433.389	6.059	50	50	IKGA	
CC(C)(C)SSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	2382547	ZDUMTHLUTJOUML-LJQANCHMSA-N	431.579	5.158	50	50	IKGA	in-vitro
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)c1	9969578	XECFMCZNEUSWNT-CYVLTUHYSA-N	431.499	5.797	50	50	IKGA	
Cc1ccc(-c2cc(C(=O)NN=C3c4ccccc4-c4ccccc43)c3ccccc3n2)cc1	19880005	JVWDRPPILPZUBV-UHFFFAOYSA-N	439.518	6.373	50	50	IKGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C(\C)c2ccc3ccccc3c2)[nH]n1	5297085	RVHWZMBCDZRDHU-OGLMXYFKSA-N	434.499	5.546	50	50	IKGA	
Cc1cccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)c1	13205299	UQDMIETVRNYISU-VULFUBBASA-N	448.979	5.289	50	50	IKGA	
CC/C(=N\NC(=O)c1sc2cc(Br)ccc2c1Cl)c1cccs1	17095627	KCIJVRZZINRXKP-YBFXNURJSA-N	427.776	5.923	50	50	IKGA	
Cc1ccc(C)c(OCC(=O)N/N=C/c2c(C)n(Cc3ccccc3)c3ccccc23)c1	2839922	CSZBMKXXLPAZBI-LQKURTRISA-N	425.532	5.144	50	50	IKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)o2)C(C#N)=C(SCc2ccccc2)N1	1229103	YZDFJPNQRLDXLG-XMMPIXPASA-N	441.556	5.856	50	50	IKGA	
CCCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2	1472217	MBAVVYLUZIOYTO-LJQANCHMSA-N	425.319	5.350	50	50	IKGA	
Cc1ccc(NC(=O)COc2ccccc2/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1C	2851193	OZQSNGZLQHJPKR-KGENOOAVSA-N	427.460	5.293	50	50	IKGA	
Cc1ccc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2ccc(C)cc2)cc1	16663352	YTJRJFIBYIDTQK-MKYUKRCKSA-N	434.584	5.025	50	50	IKGA	
CO[Si]([C@H](O[Si](C)(C)C)C12CC3CC(CC(C3)C1)C2)([Si](C)(C)C)[Si](C)(C)C	169794774	JQFHFEATMIKLBU-KGMASTOKSA-N	442.941	6.387	50	50	IKGA	
COc1ccccc1COc1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	636767	SQKFFTCPLXKPSB-RUZDIDTESA-N	428.532	5.402	50	50	IKGA	
Cc1cc(OCC(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)ccc1Cl	2839926	LVJFVGHDMYZQRW-KBKYJPHKSA-N	436.817	5.456	50	50	IKGA	
CSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2c(F)cccc2F)C2=C1C(=O)CCC2	2381698	WNNCABNKEPJUIE-GOSISDBHSA-N	443.544	5.361	50	50	IKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)c1	2894805	PSYBDUYKTKTBBU-RPPGKUMJSA-N	445.346	6.214	50	50	IKGA	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1	8400308	WTPHGLSCJUGUSL-VULFUBBASA-N	426.303	5.400	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)cc1)c1cc(-c2ccccc2OCc2ccccc2)n[nH]1	9109119	GLAMFPCIGCKDKF-CVKSISIWSA-N	430.895	5.073	50	50	IKGA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@H]3c2ccc(Br)cc2)cc1	848102	FTHPVRWDSHOVQC-GAJHUEQPSA-N	449.348	5.343	50	50	IKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)C1CCCCC1)c1ccc(Cl)cc1	2531344	UBLKXRAWUNIOSV-JVWAILMASA-N	434.923	5.743	50	50	IKGA	
CCOC(=O)[C@@H](c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101011133	AVCQGKKIISOHIY-HHHXNRCGSA-N	425.488	5.285	50	50	IKGA	
O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1cc(-c2ccc(O)cc2)nc2ccccc12	13322348	YKZYSIWJIBLZQJ-CCVNUDIWSA-N	435.405	5.390	50	50	IKGA	
Cc1cc(C)c([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1	1156306	OQZLYKVHNOJQDJ-DEOSSOPVSA-N	446.522	5.472	50	50	IKGA	
CC/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1ccc(O)cc1O	13321545	RIKPJIAXGVHXHF-SGWCAAJKSA-N	445.906	5.511	50	50	IKGA	
N#C/C(=C\c1ccc(Cl)cc1Cl)c1nc(-c2cc3ccccc3oc2=O)cs1	16511327	LGGNXWATTXMLAI-VGOFMYFVSA-N	425.296	6.287	50	50	IKGA	
C/C(=N\NC(=O)c1cccc(Cl)c1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1	17094728	XARXVMGSCVCYBM-VULFUBBASA-N	426.303	5.400	50	50	IKGA	
CCSC=C(NC(=O)C(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	2040465145	ZTOLZSOFFAMCNQ-UHFFFAOYSA-O	448.592	5.695	50	50	IKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(I)cc3)n2)c(C)c1	16511417	ILBPGJQEFGIDEA-MHWRWJLKSA-N	442.325	6.096	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[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@@]21C	118915755	YMHFKAGSCRHVTB-LVDAEEOTSA-N	433.120	7.916	50	50	IKGA	
CCOc1ccc(Br)cc1/C=N/NC(=O)c1sc2ccccc2c1Cl	2969764	GCXWGQDWSHTIIF-UFFVCSGVSA-N	437.746	5.480	50	50	IKGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc(OCc2ccc(Cl)cc2)cc1	4360539	XQQKAHVAPHGGHU-JFLMPSFJSA-N	430.891	5.542	50	50	IKGA	
O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccccc2OCc2ccccc2Cl)[nH]n1	4527961	RWRQPTPTKYZBBI-MZJWZYIUSA-N	448.885	5.212	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)ccc1O	19893307	KPOVKHRTLLKTKC-JFLMPSFJSA-N	445.906	5.423	50	50	IKGA	
Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2	843926	VMONBOFDQLSYOH-QGZVFWFLSA-N	431.710	5.359	50	50	IKGA	
O=C(N/N=C/c1ccc(-c2ccccc2)cc1)c1cc(-c2ccccc2)nc2ccccc12	2230874	IFQLMFLYCDVHLQ-TWKHWXDSSA-N	427.507	6.333	50	50	IKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3cc(Cl)ccc3C)C3=C2C(=O)CC(C)(C)C3)cc1	2871213	GDSJVIIBZFPMRP-HSZRJFAPSA-N	447.966	5.598	50	50	IKGA	
N#C/C(=C\c1cccc(Br)c1)c1nc(-c2ccc(Cl)cc2Cl)cs1	16671776	NNTJXVFJCLICRV-WUXMJOGZSA-N	436.161	6.944	50	50	IKGA	
CC1=C(C#N)[C@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	19770475	OKTFVXUFHFGYMF-BVZFJXPGSA-N	432.951	6.012	50	50	IKGA	
c1ccc(C[C@@H](c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100660682	SHXPYIWONJGPKI-YTTGMZPUSA-N	443.550	6.965	50	50	IKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3OC)[nH]n2)cc1	102302032	PCSNAYIFZLIIOB-ZXVVBBHZSA-N	448.567	5.589	50	50	IKGA	
C[C@H](c1ccc(Br)cc1)N1CCN(CCO[Si](C)(C)C(C)(C)C)CC1	230555661	IGYBCKFLXMAHLG-QGZVFWFLSA-N	427.503	5.150	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)cc1	2529576	NSTAQFZBHVCAJZ-CVKSISIWSA-N	436.895	5.030	50	50	IKGA	
CCOc1ccccc1C(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	2584712	XFOOYHJXAPKTLG-CVKSISIWSA-N	438.911	5.090	50	50	IKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cccc(OCc2ccccc2)c1	4354358	HUTVAKDQTPRXBF-JOBSNELWSA-N	443.330	5.490	50	50	IKGA	
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)C(F)(F)F)cc1	19643315	MRUWHCVJZXCMRO-HWRLOTDQSA-N	445.485	5.129	50	50	IKGA	
CN/C(=N/C(=C(Cl)Cl)P(=O)(c1ccccc1)c1ccccc1)c1ccccc1	3121624	VIICQOJWYMGBIZ-UHFFFAOYSA-N	429.287	5.271	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	100689851	ZPWGECBWVBRZMH-XTCLZLMSSA-N	431.621	7.306	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(CC(C)C)cc2)n[nH]1)c1ccc(Br)cc1	946765	BQIWUNYHYVUCIJ-BUVRLJJBSA-N	439.357	5.192	50	50	IKGA	
C[Si](C)(C)O[C@@H](c1ccccc1)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	169816653	DGXCPXHCKFACQG-INIZCTEOSA-N	428.646	7.895	50	50	IKGA	
C[Si](C)(CC[C@H]1C[C@H]2C=C[C@H]1C2)O[Si](C)(C)O[Si](C)(C)CC[C@H]1C[C@H]2C=C[C@H]1C2	247529982	OJLPCKNKLYMMBA-BTNSXGMBSA-N	448.872	7.336	50	50	IKGA	
CC(C)(C)[Si](C)(C)OCc1cc(Br)ccc1NC(=O)C1CCOCC1	253424440	GCPDHUGMHFKXPD-UHFFFAOYSA-N	428.443	5.336	50	50	IKGA	
Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1sc2c(c1C#N)CCCC2	15684896	HWPXKBIGFPDVCL-CPNJWEJPSA-N	426.545	5.452	50	50	IKGA	
COC(=O)c1cc(-c2ccc(/C=C(/C#N)c3ccc(Br)cc3)o2)ccc1Cl	16400866	NGRUUMYSDYBFGT-GDNBJRDFSA-N	442.696	6.213	50	50	IKGA	
C[C@@H]1[C@H](CC2SCCCS2)OC(C)(C)O[C@@H]1CCCCO[Si](C)(C)C(C)(C)C	169836528	NWBNHXJNOASCJC-OTWHNJEPSA-N	448.811	6.921	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)NC(SCc1ccccc1)=C(C#N)[C@H]2c1ccc(Cl)cc1	8442458	RFKWXCHJPKUYSK-JOCHJYFZSA-N	434.992	6.339	50	50	IKGA	
C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(Cl)s2)cc1	19644327	BATGWDYMYZGOHB-DHRITJCHSA-N	446.359	5.390	50	50	IKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@](C#N)(O[Si](C)(C)C)[C@@]4(C)CC[C@H]32)C1	253499440	HFIRUZWOLLSWDK-QBTNRFHPSA-N	431.693	6.075	50	50	IKGA	biogenic
N#CC(=Cc1ccccc1OCc1ccc(Br)cc1)c1nc2ccccc2[nH]1	1857797406	RAWKHSUZRWLUMN-UHFFFAOYSA-N	430.305	5.969	50	50	IKGA	
O=C(NN=C(/C=C/c1ccccc1)/C=C/c1ccccc1)c1ccc(-c2ccccc2)cc1	2061504	KGKDZRNGWQBMOM-LKNRODPVSA-N	428.535	6.866	50	50	IKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	2570269	PZLMXPNSHDEPGR-OGLMXYFKSA-N	442.902	5.405	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]34CC[C@]5(C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	257355929	DPGGKQMEXXPPJG-LFHRMCCBSA-N	430.673	6.698	50	50	IKGA	
N#C/C(=C\c1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2Cl)cs1	9237441	BEXBIIHIZKCCTL-KPKJPENVSA-N	436.161	6.944	50	50	IKGA	
N#CC1=C(N)N(c2ccccc2F)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1C(F)(F)F	1002783	GLAVPEXUJBGTGO-HXUWFJFHSA-N	427.401	5.149	50	50	IKGA	
COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCCl)c1	334162685	FIOQQDAZJIRJGL-VWLOTQADSA-N	446.934	5.636	50	50	IKGA	
CCCOc1ccccc1/C=N/NC(=O)c1cc(-c2ccccc2O)nc2ccccc12	17094430	DGWVZEQEBTZHNZ-WPWMEQJKSA-N	425.488	5.160	50	50	IKGA	
N#C/C(=C\c1ccccc1Br)c1nc(-c2ccc(Cl)cc2Cl)cs1	16671804	OZPLOOCZNAISHN-KPKJPENVSA-N	436.161	6.944	50	50	IKGA	
CCc1ccc(-c2cc(C(=O)N/N=C(/C)C3CCCCC3)c3cccc(Cl)c3n2)cc1	17098712	ZVJBAOJHSDSWPJ-RHANQZHGSA-N	433.983	6.804	50	50	IKGA	
N#C/C(=C\c1ccccc1/C=C(\C#N)c1cccc2ccccc12)c1cccc2ccccc12	2549237	IXSNLKFDYNWBSS-MKYUKRCKSA-N	432.526	8.121	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1)c1ccc(Br)cc1	9178150	TYJDTPNGMDHWLT-ZVHZXABRSA-N	433.309	5.146	50	50	IKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1	102285059	QXEXGJKDAFSLTK-BYNJWEBRSA-N	436.640	7.417	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(Br)c1	102290574	SXUOYSOGYVYYGA-LKUDQCMESA-N	437.466	7.381	50	50	IKGA	
COc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1cc(C)n(-c2cccc(Cl)c2)c1C	2970726	DEWYSXLDAUKCRJ-LICLKQGHSA-N	440.330	5.955	50	50	IKGA	
Cc1cccc(N[C@@H](c2ccc([N+](=O)[O-])cc2)P(=O)(c2ccccc2)c2ccccc2)n1	3201284	TYNLJWIICXUKHG-RUZDIDTESA-N	443.443	5.423	50	50	IKGA	
C/C(=N\NC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1	12343086	MIKWVJCLLDPICR-QOKVKHORSA-N	430.551	6.200	50	50	IKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1cccs1	13239778	GJKTUIIQUCMHMX-FSJBWODESA-N	440.981	5.042	50	50	IKGA	
N#C/C(=C\Nc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc(Br)cc2)cs1	16671771	BTWYCXZVGTXLMU-JLHYYAGUSA-N	427.283	5.457	50	50	IKGA	
C[C@@H](c1ccc2c(c1)C(C)(C)CO2)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100697393	ORGBXZYWGAIGTO-QHCPKHFHSA-N	437.543	6.412	50	50	IKGA	
O=C(N/N=C/c1ccc(Br)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	2325809440	HLSMBZZZQJLWIB-ZMOGYAJESA-N	443.728	5.445	50	50	IKGA	
O=C(N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)c1ccc2ccccc2c1O	1946338	PDVDQHBZKUQKHF-BRJLIKDPSA-N	425.271	5.876	50	50	IKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1)c1ccccc1	19800645	BIZWLDOSQOCECM-AFUMVMLFSA-N	434.904	5.538	50	50	IKGA	
CN(C)/C=C(/c1nc2ccccc2[nH]1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101133526	KLZBGUKKNMLOJS-SLMZUGIISA-N	448.530	5.417	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(-c2ccc(Cl)cc2Cl)o1	625592	NVWIMOCMUSNXRD-IBGZPJMESA-N	429.303	5.704	50	50	IKGA	
C/C(=N\NC(=O)c1ccc(C)s1)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1	8399944	PKQKJKWDDCVWIH-WPWMEQJKSA-N	433.577	5.760	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	100689863	XICXQZGTERMBNH-NCELDCMTSA-N	438.012	7.180	50	50	IKGA	
O=C(N/N=C/c1cccc(Br)c1)c1ccc(OCc2ccc(Cl)cc2)cc1	4360533	KGZPNAOAWACILX-ZMOGYAJESA-N	443.728	5.445	50	50	IKGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)o1	15686623	XLBCMEOWQUUDSN-NTUHNPAUSA-N	439.290	5.645	50	50	IKGA	
CCCCCCCCCCCCCCCCOc1ccc(CNNC(C)=O)cc1OC	101016723	CMPGACDRKMLYKS-UHFFFAOYSA-N	434.665	6.696	50	50	IKGA	
CCCc1n[nH]c2c1[C@@H](c1ccc(-c3c(Cl)cc(Cl)cc3Cl)o1)C(C#N)=C(N)O2	9088763	UEYYPEBEOXTXAT-MRXNPFEDSA-N	449.725	5.801	50	50	IKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C(C)=O)[C@@H](C)C[C@@H]4[C@@H]3C[C@H](Cl)[C@@]2(Cl)C1	253499864	PYBGGSNABBXWHO-ZBSAYCGRSA-N	443.455	5.991	50	50	IKGA	biogenic
CC(=O)C1=C(C)NC(SCC(=O)c2cc(Cl)ccc2Cl)=C(C#N)[C@H]1c1ccco1	100541074	QNXXEZXOPRSURT-FQEVSTJZSA-N	447.343	5.487	50	50	IKGA	
Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3[nH]2)c1	8583733	HZRZCGLPXNVORS-NBVRZTHBSA-N	433.471	5.044	50	50	IKGA	
O=C(N/N=C\c1ccc(-c2cccc(Cl)c2)o1)[C@H]1COc2cc3ccccc3cc2O1	9948602	NQRWCKBXZTVSMX-BZHYDHQASA-N	432.863	5.043	50	50	IKGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1	9070612	QZLMUVKLFNQEMG-OGLMXYFKSA-N	432.483	5.366	50	50	IKGA	
Cc1ccc(-c2cc(C(=O)N/N=C/c3c(O)ccc4ccccc34)c3ccccc3n2)cc1	2091527	KCSHIYILFJDNFF-STBIYBPSSA-N	431.495	5.833	50	50	IKGA	
COc1c(Cl)cc(Cl)cc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)C[C@@H](c1ccccc1)C2	1110902	XCBQPYDIZHHOLX-XCLFUZPHSA-N	441.314	5.210	50	50	IKGA	
CC(=O)Nc1sc(/C(C#N)=C/c2ccc(Br)cc2)nc1-c1ccc(C)cc1	9272514	WIZZXDOQYOAYAI-GZTJUZNOSA-N	438.350	5.904	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccccc1OCc1ccccc1Cl	644108	QPWZFRHRFBMOTL-QFIPXVFZSA-N	434.923	5.370	50	50	IKGA	
CCN(CC)c1ccc([C@@H]2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1	3664683	OERSRMWTXPNHJL-RUZDIDTESA-N	440.591	5.474	50	50	IKGA	
BrCc1ccc2ccccc2c1-c1c(CBr)ccc2ccccc12	100084206	VUUUEDHFRJQSSY-UHFFFAOYSA-N	440.178	7.450	50	50	IKGA	
CCN(CC)c1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CCC3)cc1	707162	ADGNZPDVJBLCEC-DEOSSOPVSA-N	446.982	5.491	50	50	IKGA	
N#C/C(=C\c1ccc(Br)o1)c1nc(-c2cc3ccccc3oc2=O)cs1	13764323	MCPNAFRNNZONRH-KPKJPENVSA-N	425.263	5.336	50	50	IKGA	
COc1ccc(CC/C(C)=N/NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)cc1	19638910	HYPUMFRABGTSJL-OGLMXYFKSA-N	443.572	6.019	50	50	IKGA	
CCOC(=O)N/N=C(/C)[C@H]1[C@@H](CC)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118920146	KYGNNLDSEWCYTO-MEXVDGPASA-N	430.633	5.684	50	50	IKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2C)cc1	2520034	CZCDNSKVSIIQBW-MTDXEUNCSA-N	438.531	5.400	50	50	IKGA	
N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1nc(-c2cccs2)cs1	16319970	GBPDQWDBKSAJDA-XYOKQWHBSA-N	439.905	6.757	50	50	IKGA	
C[C@@](Br)(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100816937	OTJPDGOUGMCHLU-SANMLTNESA-N	446.348	6.248	50	50	IKGA	
C=C[C@H](O[Si](C)(C)C(C)(C)C)c1coc(CC2(C)OCC(C)(C)CO2)c1CCC#N	169836377	OAWIYRSJJKMZHQ-FQEVSTJZSA-N	433.665	6.316	50	50	IKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)c1ccccc1	2532325	QDWHTBLKZWZBNP-JVWAILMASA-N	428.875	5.476	50	50	IKGA	
N#C/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl	2805774	WEFDZLMEHMBFQP-LFIBNONCSA-N	442.824	6.697	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1)c1ccc2ccccc2c1	5297059	FJEVVJUPOQDTCC-STBIYBPSSA-N	430.511	5.636	50	50	IKGA	
COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(Cl)c(C(=O)O)c3)c2C)cc1	22135472	FVMGLNVDCQUMEF-BOPFTXTBSA-N	449.894	5.000	50	50	IKGA	
CCc1ccc([C@H]2C(C#N)=C(SCc3cccc([N+](=O)[O-])c3)NC(C)=C2C(C)=O)cc1	1199428	LANACTFTAJUXLK-QHCPKHFHSA-N	433.533	5.376	50	50	IKGA	
C#CCOc1c(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)cc(Br)cc1OC	13943464	QUCCSPHHCNRJDN-CXUHLZMHSA-N	436.309	5.027	50	50	IKGA	
COc1ccc(/C=C(\C#N)c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)cc1	16511368	QUKFTAIVKMLYTF-LDADJPATSA-N	436.492	6.142	50	50	IKGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl	3067310	DTFGPCXGTOACHI-BRJLIKDPSA-N	433.722	5.990	50	50	IKGA	
Cc1ccccc1OCC(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4230227	IBRKSKHUZXBNEL-MUFRIFMGSA-N	442.490	5.395	50	50	IKGA	
C[Si](C)(CC[C@@H]1C[C@H]2C=C[C@H]1C2)O[Si](C)(C)O[Si](C)(C)CC[C@@H]1C[C@H]2C=C[C@H]1C2	170156494	OJLPCKNKLYMMBA-RXOWOHSCSA-N	448.872	7.336	50	50	IKGA	
CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2c(Cl)cccc2Cl)C(C#N)=C(N)O1	634325	OUWZJTMNFQNOKZ-QGZVFWFLSA-N	434.710	5.367	50	50	IKGA	
COc1cc(/C=C(\C#N)c2nc(O)c3ccccc3n2)ccc1OCc1ccc(Cl)cc1	3945067	WBIUPJRZGNQTLI-LDADJPATSA-N	443.890	5.641	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1OCC	102290278	JRPCKYRTFVODIH-ZZIIXHQDSA-N	430.677	7.797	50	50	IKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@](C#N)(O[Si](C)(C)C)[C@@]4(C)CC[C@@H]32)C1	253500080	VSNTYDAJMLTELQ-UOJKWVRNSA-N	429.677	5.995	50	50	IKGA	biogenic
CCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1[N+](=O)[O-]	9187162	GQZSNEQOLMXUBR-CPNJWEJPSA-N	440.459	5.513	50	50	IKGA	
CC(=O)C1=C(C)NC(SCc2cccc([N+](=O)[O-])c2)=C(C#N)[C@@H]1c1cccc(Cl)c1	16676393	CCYXFNPUMOWMKU-NRFANRHFSA-N	439.924	5.467	50	50	IKGA	
Clc1ccc2c(c1)c1c(n2CCBr)/C(=N/OCCBr)CCC1	101054137	IROPIGRLDRYCER-XSFVSMFZSA-N	448.586	5.142	50	50	IKGA	
CSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2ccccc2F)C2=C1C(=O)CCC2	2501783	HIXOEWBIJQUSQS-LJQANCHMSA-N	425.554	5.222	50	50	IKGA	
Cc1cccc(C)c1NC(=O)CSC1=C(C#N)[C@@H](c2cccs2)C2=C(CCCC2=O)N1	4727752	RXXNEIJUPUUAOQ-NRFANRHFSA-N	449.601	5.166	50	50	IKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(C)cc1)c1ccccc1	5350173	QNABNODYPHFTAM-ZXVVBBHZSA-N	428.561	5.026	50	50	IKGA	
N#C/C(=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)C(=O)Nc1ccc(Cl)cc1	6997803	BQKOXGDISCVMGO-XFXZXTDPSA-N	428.231	5.707	50	50	IKGA	
CSc1sc(C)cc1[C@H]1C(C#N)=C(N)N(c2ccc(C)cc2)C2=C1C(=O)CC(C)(C)C2	9982413	ZPGMZFMMNZGWTD-NRFANRHFSA-N	449.645	6.028	50	50	IKGA	
CCn1c2ccccc2c2cc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)C(N)=O)ccc21	15686065	JLANLDWEKSRGCL-RGEXLXHISA-N	431.499	5.059	50	50	IKGA	
BrCCNc1ccc(/N=N/c2ccc3c(c2)oc2ccccc23)c2ccccc12	71767081	IKLNJZSUAUEMLY-BYYHNAKLSA-N	444.332	7.961	50	50	IKGA	
C[C@H](C(=O)NNc1nc2ccc(Br)cc2s1)[C@H](C)c1ccc(Cl)cc1	1875351099	KWTARYVYVCONRA-QWRGUYRKSA-N	438.778	5.595	50	50	IKGA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@@H]3c2ccc(Br)cc2)cc1	848103	FTHPVRWDSHOVQC-SBUREZEXSA-N	449.348	5.343	50	50	IKGA	
O=C(N/N=C/c1ccccc1C(F)(F)F)c1ccc(OCc2ccc(Cl)cc2)cc1	4360522	KWVWEIVJZUCQPK-UVHMKAGCSA-N	432.829	5.702	50	50	IKGA	
C[C@@H](c1ccc2c(c1)OCCO2)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100696644	OOVVMFVSZBFJHI-QFIPXVFZSA-N	425.488	5.513	50	50	IKGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/c2c(Cl)cccc2Cl)[nH]n1	5297236	DCQOUCMSXPFEEN-BRJLIKDPSA-N	439.302	5.309	50	50	IKGA	
CCCCCCCCCC(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	102266799	PIZKVLCPGXTIRP-TWKHWXDSSA-N	448.582	7.149	50	50	IKGA	
CCOC(=O)[C@@H]1C(O)=NC(SCc2ccc(Cl)cc2)=C(C#N)[C@@H]1c1ccccc1F	9088020	XIODGRVNNHNXAB-OALUTQOASA-N	444.915	5.381	50	50	IKGA	
CCOC(=O)N/N=C(/C)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	253498991	BHLVYDMAVBWYJH-DHZJFSPNSA-N	442.600	5.539	50	50	IKGA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Cl)[C@@]4(Cl)CCCC[C@]4(C)[C@@H]3CC[C@]12C	257350411	XGSMUUAKGGNLHB-IMOWXYLUSA-N	441.571	9.077	50	50	IKGA	
CC1=C(C#N)[C@@H](c2ccc(-c3ccccc3C(F)(F)F)o2)C2=C(CC(C)(C)CC2=O)N1	1037108	MPTONKKFDZVOQG-NRFANRHFSA-N	426.438	6.093	50	50	IKGA	
N#C/C(=C\c1ccc(Br)cc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	3997680	TUTGZGGTMGARNQ-NTUHNPAUSA-N	436.161	6.944	50	50	IKGA	
Cc1cc(OCc2ccc(/C=N/NC(=O)c3csc4c3CCCC4)o2)ccc1Cl	2089865	UQYXSFUDEKHIGP-BHGWPJFGSA-N	428.941	5.525	50	50	IKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	4302870	POMIQYNPEFQNFM-JOBSNELWSA-N	443.330	5.490	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(OCc3ccc(C)cc3)cc2)n[nH]1)c1ccc(C)cc1	5402578	IJZJJVGBINHMFR-VFCFBJKWSA-N	438.531	5.427	50	50	IKGA	
N#C/C(=C/c1ccccc1OCc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	12363019	RHIGHOGFLNSBBH-UYRXBGFRSA-N	435.277	6.000	50	50	IKGA	
O=C(N/N=C(/CC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F)c1cccc(Cl)c1	17095156	YSIFTEXIPFLCSP-ONUIUJJFSA-N	426.866	5.164	50	50	IKGA	
COc1cccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)c1OCc1ccccc1Cl	22216047	NLDIBWGLBWJNAS-CPNJWEJPSA-N	429.907	6.177	50	50	IKGA	
Cc1cc(/C=C(/C#N)C(=O)Nc2ccc3ccccc3c2)c(C)n1-c1cccc(C(=O)O)c1	13809821	BVMCQGLLVYISIH-QRVIBDJDSA-N	435.483	5.491	50	50	IKGA	
CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)[C@H]1c1ccccc1[N+](=O)[O-]	16676319	JBLRHPTZHUORCP-OAQYLSRUSA-N	437.546	5.363	50	50	IKGA	
CCc1ccccc1NC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccccc2)c2ccccc12	1211825	ZGWBAKOECTYZSO-LTGZKZEYSA-N	448.526	5.388	50	50	IKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Sc2cccc3cccnc23)o1	2873313	QFLYNZHDPSNOJV-OGLMXYFKSA-N	437.524	5.825	50	50	IKGA	
CCCCCCCCCCCCN1C=C/C(=C\C=C(/C#N)C(=O)OCC)c2ccccc21	102296392	ZDNWLWMMEQAVHR-SIHVKLMXSA-N	434.624	7.338	50	50	IKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C(C)=O)[C@@H](C)C[C@@H]4[C@H]3C[C@@H](Cl)[C@@]2(Cl)C1	252694781	PYBGGSNABBXWHO-ACRJTNHRSA-N	443.455	5.991	50	50	IKGA	biogenic
N#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1	8830812	XYFXWRGVCLVMCF-GZTJUZNOSA-N	440.911	6.787	50	50	IKGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C)ccc3C(C)C)cc2)c1	2543193	QAGYGJURMJRVDI-LQKURTRISA-N	444.531	5.175	50	50	IKGA	
CSc1sc(C)cc1[C@H]1C(C#N)=C(N)N(c2c(F)cccc2F)C2=C1C(=O)CCC2	9982365	WNNCABNKEPJUIE-SFHVURJKSA-N	443.544	5.361	50	50	IKGA	
CCCc1cc(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3Cl)cc2)cs1	17097257	JLHZIFWULQINML-BRJLIKDPSA-N	430.932	5.836	50	50	IKGA	
COc1cc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)ccc1OCc1ccccc1	4132045	QAAYULRLJNORLS-LQKURTRISA-N	446.547	5.235	50	50	IKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	4282768	ZGEJSMPEAUJABA-MOROIOLQSA-N	444.512	5.038	50	50	IKGA	
CCO[P@@](=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1N1CCC(C)CC1	1857800262	FHYNHHPYVPOGHK-PMERELPUSA-N	444.899	5.497	50	50	IKGA	
O=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)c1cnc(OCc2ccccc2)cn1	1875330002	NZJFCSKDBTYBPF-UHFFFAOYSA-N	431.386	5.965	50	50	IKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H](n2cc(Br)c3cnc(Cl)nc32)CC1	242592390	OSQDMXXINHBHBJ-JOCQHMNTSA-N	444.877	6.353	50	50	IKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)[nH]n2)cc1	102300444	LUNPHGAUMDEBIN-KOEQRZSOSA-N	438.597	5.950	50	50	IKGA	
CC(C)(C)OC(=O)C1CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1	169984040	GNDRGHSKWPDYSS-UHFFFAOYSA-N	438.684	5.464	50	50	IKGA	in-vitro
CCCCOc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2OCCC)C(C#N)=C(N)O3)cc1	8854973	BQRJPBUEQPQMKX-JOCHJYFZSA-N	444.535	5.263	50	50	IKGA	
C=C(C[C@]1(O)CN(Cc2ccccc2)C1=O)[C@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1	169834690	VGFHHQMVXMPXIL-OZXSUGGESA-N	443.704	5.677	50	50	IKGA	
CC/C(=N\NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12)c1cc(O)ccc1O	13321543	JTRCADMBOLIRLY-XAYXJRQQSA-N	425.488	5.166	50	50	IKGA	
Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)n[nH]1	867878	XQGHYDAGNGWOBQ-LQKURTRISA-N	449.514	5.209	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1OCc1ccc(Cl)cc1	43190673	CXZCDMVOYRWATB-WYMPLXKRSA-N	444.274	5.245	50	50	IKGA	
O=C(NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1	100855404	QNXAYNCDGNNKPV-UHFFFAOYSA-O	430.895	5.021	50	50	IKGA	
CC(C)(C)C(=O)Nc1c(Br)cnc2cc(CO[Si](C)(C)C(C)(C)C)oc12	169794221	SEJJQICANHTYPX-UHFFFAOYSA-N	441.442	6.097	50	50	IKGA	in-vitro
C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@@]2(C#N)O[Si](C)(C)C	169832266	RWJNBTHURCCYMN-CKOZHMEPSA-N	429.677	5.806	50	50	IKGA	biogenic
O[Si](c1cccc2ccccc12)(c1cccc2ccccc12)c1cccc2ccccc12	169818674	QXDUDXNCRSLEML-UHFFFAOYSA-N	426.591	5.105	50	50	IKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1cccc(Cl)c1	2519958	CDZGAQLUZSVZTQ-RWPZCVJISA-N	432.882	5.975	50	50	IKGA	
N#Cc1c(-c2ccc(CBr)cc2)cccc1-c1ccc(CBr)cc1	3121937	BXHZZBJTJQLRSX-UHFFFAOYSA-N	441.166	6.682	50	50	IKGA	
CCCCCCO[Si](OCCCCCC)(OCCCCCC)OCCCCCC	169808116	HZYAPKYFYYWOKA-UHFFFAOYSA-N	432.762	7.810	50	50	IKGA	
C[C@@H]1OC(C2(O)CCC2)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	169833996	HPHRRPGUKFZSTQ-LNLFQRSKSA-N	428.762	5.985	50	50	IKGA	
N#C/C(=C\C=C(/Cl)c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc3c(c2)OCO3)cs1	1191098	BZZXNLWBLQCWEJ-MORFVCAISA-N	437.864	5.634	50	50	IKGA	
CCOC(=O)[C@@H]1C(O)=NC(SCc2ccc(Cl)cc2)=C(C#N)[C@H]1c1ccccc1F	9088771	XIODGRVNNHNXAB-MOPGFXCFSA-N	444.915	5.381	50	50	IKGA	
C/C(=N/NC(=O)c1sc2ccccc2c1Cl)c1cccc(NC(=O)c2cccnc2)c1	19648217	INCAZQMXBDHIIR-VYYCAZPPSA-N	448.935	5.356	50	50	IKGA	
N#C/C(=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Br)cc1	2877829	NNANSLFOJMLCCD-UYRXBGFRSA-N	435.277	6.000	50	50	IKGA	
CC(C)[C@H](C)/C=C/[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	261490500	YMHFKAGSCRHVTB-KYHGKRAPSA-N	433.120	7.916	50	50	IKGA	
c1ccc(P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1	2140922	BCJVBDBJSMFBRW-UHFFFAOYSA-N	426.480	6.032	50	50	IKGA	biogenic
N#C/C(=C(/O)c1sc2ccccc2c1Cl)c1nc2cc(C(F)(F)F)ccc2s1	101018203	ROEGVHHAGXTULQ-WJDWOHSUSA-N	436.867	7.133	50	50	IKGA	
COCCOCO[C@@H]1C=C2CC[C@H]3C=CC(=O)C[C@@]2(CC1)[C@H]3O[Si](C)(C)C(C)(C)C	216468001	LMJUXINTIZAAAO-GDXZIDHASA-N	436.665	5.028	50	50	IKGA	
CCOc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1	1195639	JFIBMWBUYQPGEU-GXDHUFHOSA-N	427.287	6.198	50	50	IKGA	
N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)[C@@H]1c1ccc(F)c(Br)c1	1231708	ZCCKTTVBEZHTKO-SFHVURJKSA-N	429.676	5.613	50	50	IKGA	
O=C(N/N=C/c1ccccc1)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1	9012797	CGIULKVTZDYUOW-CVKSISIWSA-N	430.895	5.073	50	50	IKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3cc4cccc(C)c4nc3Cl)n2)cc1	22781301	PKNHHEMPWCQAMP-XDHOZWIPSA-N	431.948	6.783	50	50	IKGA	
C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl	245226936	SVEQCENMDYZVBX-ANQWCTRZSA-N	431.363	5.849	50	50	IKGA	
CC(C)CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)NCc1cccs1	17098354	OHTXUWMVDJWGBT-MHWRWJLKSA-N	433.371	5.159	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc2c(c1)OCO2	102287870	GZBAOAFGVHHUMC-SZXQPVLSSA-N	430.633	7.127	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(OC)c(OC)cc1OC	102316016	YCINBONBOCCXBX-SZXQPVLSSA-N	448.648	6.644	50	50	IKGA	
C=C(C[C@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)C(=O)OCC	169836105	SROQEZQGJJAKFK-PGRDOPGGSA-N	436.665	5.748	50	50	IKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)cc1	4259872	QOXNNEFDHRZLRP-OVVQPSECSA-N	430.504	5.157	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccnc1)C(N)=C(C#N)[C@H]2c1ccc(Cl)cc1Cl	695934	XJIKKRDJZHRXSO-HXUWFJFHSA-N	439.346	5.329	50	50	IKGA	
CC/C(=N\NC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12)c1cccs1	8454721	JDLWBXZLWPZUNG-NHFJDJAPSA-N	445.544	5.525	50	50	IKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1cc2ccccc2cc1O	2381307	SRXQSFXYQDMVSX-OGLMXYFKSA-N	432.483	5.162	50	50	IKGA	
O=[N+]([O-])c1ccc([C@H](Br)[C@@H](Br)c2ccc([N+](=O)[O-])cc2)cc1	3130595	QXRIAMQKWJJHFH-KBPBESRZSA-N	430.052	5.075	50	50	IKGA	
CC(C)c1cc(C(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)cs1	19645730	HVWZQTUYDKYVSN-OPEKNORGSA-N	447.387	6.521	50	50	IKGA	
O=C(NNc1ccccc1)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1	2829518	UKXGDVSIYMZUGY-UHFFFAOYSA-N	431.499	6.112	50	50	IKGA	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C[C@H]1I	254873305	BRIGFVPKSRVNOO-BNNPQOHJSA-N	444.397	5.764	50	50	IKGA	
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)[C@@H](C)C1=O	257357102	LZZYWSKZVVRDDN-LBQIKORMSA-N	432.721	6.580	50	50	IKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2F)cc1	2520019	GUFRUTVZZYPMQV-OGLMXYFKSA-N	442.494	5.231	50	50	IKGA	
O=C(N/N=C/c1ccccc1)c1cc(-c2cccc(OCc3ccc(Cl)cc3)c2)[nH]n1	9088735	KDEPQHBXJWYBIY-CVKSISIWSA-N	430.895	5.073	50	50	IKGA	
N#CC1=C(Oc2ccccc2)N=P(c2ccccc2)(c2ccccc2)N=C1c1ccccc1	100298104	YYYDBVOFTIYXFD-UHFFFAOYSA-N	445.462	6.071	50	50	IKGA	
COCCOCO[C@@H]1C=C2CC[C@H]3CCC(=O)C[C@@]2(CC1)[C@@H]3O[Si](C)(C)C(C)(C)C	169829623	IRQCFEPBKUVLJD-YZZIRNTPSA-N	438.681	5.252	50	50	IKGA	
CC[C@@H](C)Oc1c(Br)cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1OC	16319758	ISNZCPSACXKZIO-WPBJZHHJSA-N	431.286	5.607	50	50	IKGA	
FS(F)(F)(F)(F)c1cccc(/N=N/c2cccc(S(F)(F)(F)(F)F)c2)c1	258330056	BZCPCJGHTPQOLO-WCWDXBQESA-N	434.324	9.417	50	50	IKGA	
C=C(C=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	1772820239	RYHMCEZDZZBPAQ-BQCGOYODSA-N	440.712	7.204	50	50	IKGA	
CCc1ccc([C@@H]2C(C#N)=C(N)N(c3cc(Cl)cc(Cl)c3)C3=C2C(=O)CCC3)s1	2518441	OALOOINGEDPFKZ-FQEVSTJZSA-N	444.387	5.922	50	50	IKGA	
O=C(N/N=C/c1ccc(Br)cc1)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1	5317610	GNIZIVVJRWTNQG-MFKUBSTISA-N	445.320	5.270	50	50	IKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	4209351	DMFFYKMBHHRPFU-JSDBNSJWSA-N	434.495	5.151	50	50	IKGA	
O=C(O)CCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	138620714	VOOZXZVXPXRBBF-UHFFFAOYSA-O	433.552	6.186	50	50	IKGA	in-vitro
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)[C@H]2c1ccc(Br)cc1	713308	VYEMUTBWOSTYJY-OAQYLSRUSA-N	448.364	5.390	50	50	IKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	2513488	ZJXOYTNKHWWIFS-LQKURTRISA-N	444.918	5.601	50	50	IKGA	
N#C/C(=C\c1ccc2ccccc2c1)c1ccc(/C(C#N)=C/c2ccc3ccccc3c2)cc1	2549202	OMFMVKDDVZQYTH-GKTLAHRSSA-N	432.526	8.121	50	50	IKGA	
CC1=C(C#N)[C@H](c2cccc(OCc3ccc(Cl)cc3)c2)C2=C(CC(C)(C)CC2=O)N1	25695021	XVAUMLPODRTXSE-DEOSSOPVSA-N	432.951	6.047	50	50	IKGA	
C[C@](Br)(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100816936	OTJPDGOUGMCHLU-AREMUKBSSA-N	446.348	6.248	50	50	IKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(CC)cc3)[nH]n2)cc1	102302019	LOYPQTFRHDMTGK-VFCFBJKWSA-N	446.595	6.142	50	50	IKGA	
CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@@H]3CC[C@@]21C)OCCO5	252694765	PSTZCHSKHUFSPW-FNKXXKKYSA-N	446.704	5.872	50	50	IKGA	biogenic
N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)Nc1cccc(Br)c1	1211149	DVPFEYXSRQNZQQ-JLHYYAGUSA-N	438.237	5.163	50	50	IKGA	
O=Cc1ccccc1OCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101010959	BPSLEMMGPHEIBA-UHFFFAOYSA-N	439.515	5.652	50	50	IKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(C)cc2)cc1	102307294	GMOZRTWHHQRQNX-SGWCAAJKSA-N	436.596	6.585	50	50	IKGA	
C/C(=N\NC(=O)c1ccncc1)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	253499454	HIMZXVKKQBAUQS-ZIINJRMRSA-N	435.612	5.127	50	50	IKGA	biogenic
C/C(=N\NC(=O)c1c(-c2ccccc2Cl)noc1C)c1cccc(NC(=O)C(C)C)c1	12649029	QPOGYCGYTXQWMC-VULFUBBASA-N	438.915	5.052	50	50	IKGA	
Brc1ccccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1	33355167	PABZUMUFNYOYAV-UHFFFAOYSA-N	432.301	6.258	50	50	IKGA	
CSc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4cccs4)ccc32)cc1	1775975351	HNOYKLGPBWCLFG-NMXNWIABSA-N	446.553	5.307	50	50	IKGA	
N#C/C(=C/c1ccc(COc2cccc(C(F)(F)F)c2)o1)C(=O)NCc1cccs1	17097884	HJEVHGWDKXJYQN-ZROIWOOFSA-N	432.423	5.162	50	50	IKGA	
COc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1OC	25573227	ZBDUNVMXZZZJDN-RDRPBHBLSA-N	439.515	5.381	50	50	IKGA	
O=C(NCC(F)(F)F)C1(CCCCBr)c2ccccc2-c2ccccc21	38991424	HAZOEBWGAVOBLO-UHFFFAOYSA-N	426.276	5.197	50	50	IKGA	in-vitro
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	257348470	FWPYIYVSYQRISA-FVJQDYMCSA-N	426.641	6.394	50	50	IKGA	
O=C(N/N=C/c1cccc(Cl)c1)c1cc(Br)ccc1OCc1ccccc1	2388497	RMMQZYBWNLBTTH-ZMOGYAJESA-N	443.728	5.445	50	50	IKGA	
O=C(N/N=C/c1ccccc1OCc1ccccc1)c1cc(-c2ccc3ccccc3c2)n[nH]1	5403093	SNDWGFKKKCDZAH-RDRPBHBLSA-N	446.510	5.573	50	50	IKGA	
N#CC1=C(SCc2ccccc2)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl	13174171	TZFPNNWWJPBJGF-HXUWFJFHSA-N	441.383	6.356	50	50	IKGA	
Cc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c(C)n1-c1sc2c(c1C#N)CCCC2	16384052	ZTCTVCULDFJXIY-ODLFYWEKSA-N	428.517	5.879	50	50	IKGA	
CCCCOc1ccc(/C=C(\C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC	10212886	BOSZZJPNSLWMSW-WOJGMQOQSA-N	435.505	5.970	50	50	IKGA	
Cc1ccccc1NC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(-c3ccccc3)cc2)c1C	2860135	IUUAIXSRAKHBML-NLRVBDNBSA-N	431.539	6.615	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1	102287438	KAVRPKJSZXKCGA-SZXQPVLSSA-N	448.648	6.644	50	50	IKGA	
CC(C)(C)OC(=O)N1C=CC[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	203558161	HPYFMUNEWANYBZ-OAQYLSRUSA-N	437.656	5.086	50	50	IKGA	
CCOC(=O)N/N=C(/C)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	253498997	BHLVYDMAVBWYJH-LYIMNBIXSA-N	442.600	5.539	50	50	IKGA	biogenic
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2c(Cl)cc(Cl)cc2Cl)o1	625606	PAJNTPJDYOIFEI-QGZVFWFLSA-N	435.694	5.722	50	50	IKGA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@@H]3c2ccc(Br)cc2)cc1	848101	FTHPVRWDSHOVQC-HXOBKFHXSA-N	449.348	5.343	50	50	IKGA	
CN(C)N1C(N)=C(C#N)[C@H](c2ccc(C(C)(C)C)s2)C2=C1C[C@@H](c1ccccc1)CC2=O	1445982	ZFCIEOOQKODBSX-UZUQRXQVSA-N	446.620	5.016	50	50	IKGA	
CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	95681920	VZXRCMCRCZBKEZ-UHFFFAOYSA-N	431.624	7.901	50	50	IKGA	in-vitro
COc1cccc(Cn2cc(/C=C(\C#N)S(=O)(=O)c3ccccc3)c3ccccc32)c1	1121549	GYOOZJFVNZWFCJ-HZHRSRAPSA-N	428.513	5.037	50	50	IKGA	
O=C(c1ccccc1)[C@@](O)(CCP(=O)(c1ccccc1)c1ccccc1)c1ccccc1	3123873	XSCUGBJYVDEABI-MUUNZHRXSA-N	440.479	5.161	50	50	IKGA	
O=C(Oc1cccc(/C=N/NC(=O)c2cc3ccccc3cc2O)c1)c1ccc(Cl)cc1	2584703	VFURFJGKJOKNRY-JFLMPSFJSA-N	444.874	5.182	50	50	IKGA	
CC(/C=N/NC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)n[nH]1)=C\c1ccccc1	5319039	OUZZJUBODXWFSZ-FHUHYOMBSA-N	436.515	5.475	50	50	IKGA	
N#C/C(=C/c1cc(Br)ccc1OCc1ccccc1C#N)c1ccc(F)cc1	12364117	WCHHPNGJXYHMAV-JAIQZWGSSA-N	433.280	6.103	50	50	IKGA	
CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1Cl	117751818	BAJWPRYGXIMFCY-UHFFFAOYSA-N	425.060	8.500	50	50	IKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(F)cc2)c1	2531484	SVYGMSMFXJZSKL-LQKURTRISA-N	426.447	5.270	50	50	IKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)c1	6389579	ILCXGDYXPUFTAW-ZHZULCJRSA-N	439.490	5.773	50	50	IKGA	
CC(C)(C)c1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(C(C)(C)C)c1O[Si](C)(C)C	169794756	AQRZYEMYHOESJO-OQKWZONESA-N	449.667	6.840	50	50	IKGA	
C/C(=N\NC(=O)c1ccncc1)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	253499452	HIMZXVKKQBAUQS-BUYXJXLDSA-N	435.612	5.127	50	50	IKGA	biogenic
CCCCCCCCCCCCCCCCCC(=O)NN=Cc1ccc2c(c1)CCC2	257347933	ZNCMMMLTXCASTI-UHFFFAOYSA-N	426.689	7.887	50	50	IKGA	
N#Cc1ccc(NNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)c1	799751779	YSWGPAZWFCZFMN-UHFFFAOYSA-N	441.253	5.372	50	50	IKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)C(C#N)=C(SCc2ccncc2)N1	4075092	KIFWNTQLRVLOHA-XMMPIXPASA-N	438.556	5.350	50	50	IKGA	
O=C(N/N=C/C(Cl)=C/c1ccccc1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1	5351892	BPZZLZYFBUZWJQ-KEVVCLLQSA-N	426.907	5.324	50	50	IKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)c1	2519997	PPBKDPKCKKLFNJ-RWPZCVJISA-N	448.494	5.006	50	50	IKGA	
Brc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	115968378	ZIDBXEVRZXGLFT-UHFFFAOYSA-N	432.321	5.943	50	50	IKGA	
C[C@H](C(=O)NNc1nc2ccc(Br)cc2s1)[C@@H](C)c1ccc(Cl)cc1	1875351098	KWTARYVYVCONRA-MNOVXSKESA-N	438.778	5.595	50	50	IKGA	
C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1	245226560	CJEOMUGDAHZTAV-WIIRJQBJSA-N	431.363	5.849	50	50	IKGA	
COc1cccc(-c2cc(C(=O)NNC(=O)Nc3ccc(Cl)cc3)c3ccccc3n2)c1	667157	GLQINOJEGSBCTB-UHFFFAOYSA-N	446.894	5.030	50	50	IKGA	
CCCCCCCOc1ccc(/C(CCC)=N/NC(=O)[C@H]2C[C@H]2c2ccccc2)c(O)c1	100026566	WDYAWSCWTYDRCH-KFGPOYJBSA-N	436.596	6.166	50	50	IKGA	
BrCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	138025196	SOQVEVHQMFYMMJ-UHFFFAOYSA-N	426.358	5.936	50	50	IKGA	
CC(=O)OC/C(C#N)=C1\CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257348224	CKWFORLOHLVCPJ-YVDSIBIISA-N	425.569	5.264	50	50	IKGA	
O=C(N/N=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc2ccccc2c1O	1877978	SYQXWMRVGUYTPQ-ZMOGYAJESA-N	435.277	5.332	50	50	IKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	102301577	OZFJTXXUUQTNLV-NLRVBDNBSA-N	428.960	6.150	50	50	IKGA	
CC(C)(C)C(=O)Nc1ccnc(Cl)c1CN1CC[C@@H](CO[Si](C)(C)C(C)(C)C)C1	169794111	OTWNFIDIKYSBQC-MRXNPFEDSA-N	440.104	5.563	50	50	IKGA	in-vitro
Cn1c(-c2ccc(F)cc2)c([C@H]2c3ccccc3C(=O)N2CCCCl)c2ccccc21	334162974	KXHWUVKYWHQJJJ-RUZDIDTESA-N	432.926	6.159	50	50	IKGA	
Cc1ccccc1[C@H]1CC(=O)NC(SCC(=O)Nc2ccc(Cl)c(Cl)c2)=C1C#N	1136869	ABYKJWHKNRVATC-OAHLLOKOSA-N	446.359	5.012	50	50	IKGA	
Cc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2n1Cc1ccccc1Cl	13233253	RKFXAJIISNHLPL-VULFUBBASA-N	448.979	5.289	50	50	IKGA	
CCOc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c1	1194827	IIQKLPDFMJBCAN-XNTDXEJSSA-N	437.839	5.453	50	50	IKGA	
COc1ccc(N/C=C(/C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)c(OC)c1	2820724	WGLXICHYVAQTGY-BENRWUELSA-N	432.332	6.111	50	50	IKGA	
CC(C)(C)OC(=O)Nc1ccc(N2CC[C@@H](CO[Si](C)(C)C(C)(C)C)C2)nc1F	169794019	RTVWDCOOJGQFTE-OAHLLOKOSA-N	425.621	5.416	50	50	IKGA	in-vitro
Cc1ccc(COc2ccc(/C=N/NC(=O)COc3cc(C(C)C)ccc3C)cc2)cc1	2553776	MUPLFKMIRNYIOH-LQKURTRISA-N	430.548	5.535	50	50	IKGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1cccc(Br)c1	2573405	IZOVHAOWDKAHHN-ZMOGYAJESA-N	443.728	5.445	50	50	IKGA	
O=P(c1ccccc1)(c1ccccc1)[C@H](Nc1ccc(Cl)c(Cl)c1)c1ccco1	2577836	BFMUGRSKTCDICJ-QHCPKHFHSA-N	442.282	6.711	50	50	IKGA	
CSc1ccc(NC(=O)[C@@H](Br)[C@@H](Br)c2ccccc2)cc1	1751364	IJOUVZZRLWFRLT-GJZGRUSLSA-N	429.177	5.247	50	50	IKGA	
O=C(CNc1cccc2ccccc12)N/N=C/c1cn(Cc2ccccc2)c2ccccc12	1875181	XFUSPXJQEXISOO-OCSSWDANSA-N	432.527	5.405	50	50	IKGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(COc2ccc3ccccc3c2)cc1	2109970	UXCGJXGHGFZEBK-WGOQTCKBSA-N	425.444	5.091	50	50	IKGA	
Cc1ccc(N2C(N)=C(C#N)[C@H](c3c(F)cccc3Cl)C3=C2CC(C)(C)CC3=O)cc1	3105231	SXYWNKGPFGQOIV-OAQYLSRUSA-N	435.930	5.728	50	50	IKGA	
COc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(C)cc3Br)o2)cc1	15684968	SUWPQOAAICBEHB-QINSGFPZSA-N	437.293	5.572	50	50	IKGA	
CSc1oc(C(C)(C)C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	49710355	OZYRZHIEYGTVTB-UHFFFAOYSA-N	432.549	5.313	50	50	IKGA	
BrCc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	95704801	ZJLCZOQXEJLEIB-UHFFFAOYSA-N	446.348	6.076	50	50	IKGA	
CC1(C)CC(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)=CC(=C(C#N)C#N)C1	169589053	OVAIVIHDZUOVIG-BUHFOSPRSA-N	441.578	8.260	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2cc(Cl)ccc2Cl)=C(C#N)[C@@H]1c1ccco1	100541078	QNXXEZXOPRSURT-HXUWFJFHSA-N	447.343	5.487	50	50	IKGA	
CCCc1nn(-c2ccccc2)c2c1[C@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2	1472219	KCBNQNIUXJMALA-SFHVURJKSA-N	425.319	5.350	50	50	IKGA	
Cc1ccc(N2C3=C(C(=O)CCC3)[C@H](c3ccc4c(c3)OCO4)C(C#N)=C2n2cccc2)cc1	12447791	XNXFUAFQGKQNTJ-AREMUKBSSA-N	449.510	5.529	50	50	IKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/c3cccc(Cl)c3)nc3ccccc32)cc1	13205602	UGDXGQUJNBJJET-VULFUBBASA-N	448.979	5.289	50	50	IKGA	
CCOc1cccc(-c2cc(C(=O)NNC(=O)Nc3ccc(C)cc3)c3ccccc3n2)c1	685962	MHXKQCVFGNIFDM-UHFFFAOYSA-N	440.503	5.075	50	50	IKGA	
N#CC1=C(SCc2ccccc2Cl)NC(=O)C[C@H]1c1cccc(Br)c1	9088732	WHDKMDGCRABTLW-HNNXBMFYSA-N	433.758	5.375	50	50	IKGA	
CCOc1cccc(-c2cc(C(=O)N/N=C/c3cccc(Cl)c3)c3ccccc3n2)c1	2104869	FLUMFAOGRFLEIO-JVWAILMASA-N	429.907	5.718	50	50	IKGA	
Cc1cc([C@H]2C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CC(C)(C)C3)c(C)s1	9981928	VKBQUGVKAWLKLP-NRFANRHFSA-N	437.996	5.959	50	50	IKGA	
Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)cc1	13239655	MPMLZSIIJUBVJJ-VULFUBBASA-N	448.979	5.289	50	50	IKGA	
CC/C(=N\NC(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccc(OC(C)C)cc1	17099444	SSPKIEJRKVMYLA-JJIBRWJFSA-N	435.376	6.539	50	50	IKGA	
COc1ccc(COC/C(C)=C\CC[C@@H](C)C[C@@H](C#N)O[Si](C)(C)C(C)(C)C)cc1	1501069162	ZJOZHGLYFUEZKA-OYRKNIORSA-N	431.693	6.878	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(N)=C(C#N)[C@H]2c1ccc2c(c1)OCO2	1023792	VHNRUJLXTHNGBK-JOCHJYFZSA-N	447.922	5.010	50	50	IKGA	
Cc1cccc(C)c1NC(=O)CSC1=C(C#N)[C@H](c2cccs2)C2=C(CCCC2=O)N1	13174079	RXXNEIJUPUUAOQ-OAQYLSRUSA-N	449.601	5.166	50	50	IKGA	
CCCC1=C(C(=O)OCC)[C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(C#N)=C(N)O1	2821221	SEOOCYSXVPRSMT-HXUWFJFHSA-N	440.584	5.412	50	50	IKGA	
O=C(O)Cc1ccc(/N=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	2325809687	YAKZYICIRVRVRJ-ZTKZIYFRSA-O	438.487	5.010	50	50	IKGA	
Cc1cc(C)c2c3c(sc2n1)[C@@H](c1ccc(Br)c(F)c1)C(C#N)=C(N)O3	1429417	JKPLQYKGIOXHKB-HNNXBMFYSA-N	430.302	5.033	50	50	IKGA	
COc1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OCc1ccccc1	627548	TXLIBUGNXABJBO-VWLOTQADSA-N	428.532	5.402	50	50	IKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)cc1	2530493	YFYBTVBESJWLTI-JFLMPSFJSA-N	436.939	5.572	50	50	IKGA	
N#C/C(=C\c1ccc(Br)o1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	3997851	QTDGFLZTSHFXQR-LDADJPATSA-N	433.330	6.897	50	50	IKGA	
C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)C(F)(F)F)cc1	19643317	MRUWHCVJZXCMRO-LXSGJYNRSA-N	445.485	5.129	50	50	IKGA	
CC(/C=C(\NC(=O)c1ccccc1)C(=O)N/N=C/c1c[nH]c2ccccc12)=C\c1ccccc1	6191713	DLHLPDPQUKNXEG-VPJNOCKMSA-N	448.526	5.035	50	50	IKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	102279728	SBFIDQQCORJWIG-WGOQTCKBSA-N	449.378	6.413	50	50	IKGA	
C/C(=N/NC(=O)c1ccncc1)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	1857524665	HIMZXVKKQBAUQS-PHGWHOICSA-N	435.612	5.127	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)cc1)c1cc(-c2ccc(OCc3ccccc3)cc2)n[nH]1	5297215	BIVQBXSAHNENEK-CVKSISIWSA-N	430.895	5.073	50	50	IKGA	
N#C/C(=C/c1cccc(OCc2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])cc1	16361133	WHEIHNSNTCUXSN-UNOMPAQXSA-N	435.277	6.000	50	50	IKGA	
CC(C)(C)c1ccc([C@H]2C(C#N)=C(N)N(c3c(F)cccc3F)C3=C2C(=O)CCC3)s1	720263	DRIVTBWRPTYGEZ-HXUWFJFHSA-N	439.531	5.629	50	50	IKGA	
CCc1ccc(C(=O)CSC2=C(C#N)[C@@H](c3sccc3C)C(C(C)=O)=C(C)N2)cc1	1199116	ZZMSRQAIWLYJBQ-JOCHJYFZSA-N	436.602	5.520	50	50	IKGA	
COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1OCc1ccccc1	8666040	IXDXYHONPNXNCZ-WOJGMQOQSA-N	426.432	5.123	50	50	IKGA	
C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccc(C)cc1)c1ccc(NC(=O)c2csc(C)c2C)cc1	13322211	NDAACQVLMXDBAZ-NSFHQCJXSA-N	445.588	5.570	50	50	IKGA	
COc1ccc(-c2csc(/C(C#N)=C\Nc3cccc(Cl)c3Cl)n2)cc1OC	1199818	ZYEIUVSPIZKVGK-RAXLEYEMSA-N	432.332	6.111	50	50	IKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)c1ccccc1O	2532249	ZBAYGFFMTKZJED-JFLMPSFJSA-N	444.874	5.182	50	50	IKGA	
C/C(=N\NC(=O)CCn1c2c(c3ccccc31)CCCC2)c1ccc(-c2ccccc2)cc1	9375533	ACZANERBTJMZQI-MWAVMZGNSA-N	435.571	6.118	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC)c1OC	102315994	FDAQKXCIMTUUDF-WEMUOSSPSA-N	446.676	7.415	50	50	IKGA	
Cn1c([C@@H](Cc2ccccc2)NC(=O)CCCC[C@@H]2CCSS2)nc2ccccc21	334160699	KHFSYTDOYUNZHQ-TZIWHRDSSA-N	439.650	5.687	50	50	IKGA	
COc1ccc(OC)c(N/C=C(/C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)c1	1204668	ZDGFZBNTHNVKCC-BENRWUELSA-N	432.332	6.111	50	50	IKGA	
N#C/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)c1nn(-c2ccccc2)c(N)c1C#N	15658896	KUVUUGJTJAZLHQ-GXDHUFHOSA-N	446.297	5.957	50	50	IKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2cc(/N=N/c3ccccc3)ccc2O)c1	16666982	LSMNVEJNXSIIHO-AFLDOIPMSA-N	430.508	5.769	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)ccc1O	19798956	QVOOAUIDJFMCQF-JVWAILMASA-N	425.488	5.078	50	50	IKGA	
CC(C)(C)C(=O)Nc1ccc(CN2CC[C@H](CO[Si](C)(C)C(C)(C)C)C2)nc1Cl	169794119	WJGLSNQVINZTRA-INIZCTEOSA-N	440.104	5.563	50	50	IKGA	in-vitro
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC)c(OC)c1OC	102316206	DQQIHFVRGVFHFS-SZXQPVLSSA-N	448.648	6.644	50	50	IKGA	
C[C@@H](C(=O)NNc1nc2ccc(Br)cc2s1)[C@@H](C)c1ccc(Cl)cc1	1875351097	KWTARYVYVCONRA-GHMZBOCLSA-N	438.778	5.595	50	50	IKGA	
COc1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	844531	XTDBUSOBUKXNPL-XDHUDOTRSA-N	434.923	5.242	50	50	IKGA	
CSc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	2870717	ZLUUCEWDAHOAIG-HSZRJFAPSA-N	429.589	5.658	50	50	IKGA	
COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(Cl)cc3)n(-c3ccccc3)n2)cc1	25559267	AVSMIAGVLBILSL-WPWMEQJKSA-N	444.922	5.355	50	50	IKGA	
O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)C2	100010173	CLYMMOKWUDVVBI-UHFFFAOYSA-N	434.414	5.772	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc2ccccc12	102314210	SLKGXYZNZHUWPN-QCWLDUFUSA-N	436.684	8.551	50	50	IKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C2CCCCC2)cc1	43761066	RANXCSMYPKXYIR-ZVHZXABRSA-N	443.341	5.007	50	50	IKGA	
O=C(COc1ccccc1Cl)N/N=C/c1ccccc1OCc1ccc(Cl)cc1	43190509	KUOLHUZIALWSLI-DHRITJCHSA-N	429.303	5.102	50	50	IKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1cccc([N+](=O)[O-])c1	4259320	LHMHESJPUIESHG-JFLMPSFJSA-N	443.434	5.230	50	50	IKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	4354688	CAMHYMDAHGBTIB-JVWAILMASA-N	434.923	5.177	50	50	IKGA	
N#C/C(=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1cccc(Br)c1	15799368	SYJLDOVIOXNGAM-ZROIWOOFSA-N	428.669	6.125	50	50	IKGA	
CC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1	2750937	KGHQUZVDEAGIOK-WGOQTCKBSA-N	431.492	5.235	50	50	IKGA	
COc1ccc(-c2ccc(/C=C(/C#N)c3ccc(Br)cc3)o2)c([N+](=O)[O-])c1	16215673	YCBPAXKJSPCDBO-UVTDQMKNSA-N	425.238	5.690	50	50	IKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Cl)[C@@]4(Cl)CCCC[C@]4(C)[C@@H]3CC[C@@]12C	257350414	XGSMUUAKGGNLHB-VRHOIBIHSA-N	441.571	9.077	50	50	IKGA	
COc1cc(C(=O)OCCCCCCCCCCCBr)ccc1OC(C)=O	1857775418	XEBLRYCXFOZZIY-UHFFFAOYSA-N	443.378	5.683	50	50	IKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C2CCCCC2)cc1	2531369	ZSIOPRGRQFSWCF-WPWMEQJKSA-N	430.504	5.098	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCC)cc1	102291238	GWHQUBDDTFQRAZ-ZZIIXHQDSA-N	430.677	7.797	50	50	IKGA	
Cc1cccc(N2C(N)=C(C#N)[C@H](c3cc(Br)cs3)C3=C2CCCC3=O)c1	1435846	PCDFKXFBOGRRFT-LJQANCHMSA-N	440.366	5.124	50	50	IKGA	
CCc1ccc([C@H]2C(C#N)=C(N)N(c3cc(Cl)cc(Cl)c3)C3=C2C(=O)CCC3)s1	6284219	OALOOINGEDPFKZ-HXUWFJFHSA-N	444.387	5.922	50	50	IKGA	
CCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(Br)c1OCC(=O)O	12364179	QEOLMUPWQMKOPP-AUWJEWJLSA-N	436.689	5.029	50	50	IKGA	
O=C(NNC(=S)Nc1ccccc1Cl)[C@@H](Sc1ccccc1)c1ccccc1	17095669	GZMOXRXWMZRRHJ-IBGZPJMESA-N	427.982	5.191	50	50	IKGA	
CCOC(=O)N/N=C(/C)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	1772491766	LOLLQHCJUIEECY-HFMCGTRQSA-N	444.616	5.619	50	50	IKGA	
N#C/C(=C/c1ccc(-c2cccc(C(=O)OCc3ccccc3)c2)o1)c1nc2ccccc2[nH]1	16319431	OMMICWUCVGNLML-JWGURIENSA-N	445.478	6.244	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)[C@H]1c1ccco1	95544745	RVNXHIJHKQRNBI-FQEVSTJZSA-N	447.343	5.487	50	50	IKGA	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C[C@H]1I	257348138	BRIGFVPKSRVNOO-XXWVXFISSA-N	444.397	5.764	50	50	IKGA	
COc1ccc(C2=C(C=C(C#N)C#N)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC	838909	NAZFWSLMQRWJOA-HHHXNRCGSA-N	434.495	5.921	50	50	IKGA	
COc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1CSCc1ccco1	1121296	AAFKQIMPEINOAX-FYJGNVAPSA-N	425.531	5.060	50	50	IKGA	
N#CC1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1	2570302	UNTLNNOZJNHROQ-FQEVSTJZSA-N	443.856	5.664	50	50	IKGA	
CCOC(=O)C[C@@H](c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101011138	BEDKAYNZIUSNPS-NDEPHWFRSA-N	439.515	5.675	50	50	IKGA	
COc1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	844528	XTDBUSOBUKXNPL-MZNJEOGPSA-N	434.923	5.242	50	50	IKGA	
CCc1ccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccc(Br)cc23)s1	2110076	IOHAKDQNILPXDV-SSDVNMTOSA-N	428.355	5.263	50	50	IKGA	
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Cl)cc2Cl)c1	19800621	UXKCKLPLDNDGBU-MZJWZYIUSA-N	449.341	5.918	50	50	IKGA	
N#C/C(=C(/O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1nc(-c2ccccc2)cs1	100888749	RGASFATTXCMWLG-PGMHBOJBSA-N	449.875	6.582	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(N)=C(C#N)[C@@H]2c1ccsc1	713526	LVUIQRZPQIMGDE-IBGZPJMESA-N	443.494	5.708	50	50	IKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cccc(OCc2ccccc2)c1	4292360	FMWAGWJXXVCZFI-DHRITJCHSA-N	429.303	5.102	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2cccc(Cl)c2)ccc1OCc1ccc(Cl)cc1	2575857	VMVNUXRNCYFSHJ-VULFUBBASA-N	443.330	5.735	50	50	IKGA	
C/C(=N\NC(=O)c1cc(C2CC2)nc2ccc(Br)cc12)c1ccc(C)s1	8454714	UKJGJDFOBQIXGK-FSJBWODESA-N	428.355	5.399	50	50	IKGA	
C/C(=N\NC(=O)c1ccc(Cl)cc1Cl)c1cccc(NC(=O)c2ccc(C)s2)c1	8456055	GUPDNMPGPJOMCV-DHRITJCHSA-N	446.359	5.770	50	50	IKGA	
COc1ccc(OC)c([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1	844527	JVWKPXYNHURFQV-FYSMJZIKSA-N	434.923	5.242	50	50	IKGA	
N#C/C(=C\c1ccc(Cl)cc1Cl)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	4010057	GAFWGAQDKJHVOE-LFYBBSHMSA-N	426.155	7.488	50	50	IKGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/c2ccc(C(C)(C)C)cc2)[nH]n1	5297242	MGDMHJUUKMBBQO-JVWAILMASA-N	426.520	5.300	50	50	IKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c[nH]c2ccccc12	102316708	SWXGTGNHWCECMP-TURZUDJPSA-N	426.605	5.435	50	50	IKGA	
C/C(=N/NC(=O)c1ccncc1)C1=CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	245325694	HIMZXVKKQBAUQS-SROOZXTHSA-N	435.612	5.127	50	50	IKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(C)c([N+](=O)[O-])c3)c2C)c1	6389478	LMGZUPHVNSJCIG-NDENLUEZSA-N	444.491	5.255	50	50	IKGA	
N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cccc(Oc2ccc(Cl)cc2)c1	8425468	UFNQFXFTCJLSQS-OAQYLSRUSA-N	442.858	5.457	50	50	IKGA	
Cc1ccc(-c2ccc(/C=C(/c3ccc([N+](=O)[O-])o3)S(=O)(=O)C(Cl)Cl)o2)cc1	2532360	WCQVCBTYOKWKDR-YBEGLDIGSA-N	442.276	5.430	50	50	IKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(Cl)cccc1Cl	102295130	DSTHZHVPEKCOJP-MFKUBSTISA-N	428.404	5.481	50	50	IKGA	
CCCC[Sn](CCCC)(CCCC)CO[Si](C)(C)C(C)(C)C	170009814	NEEXQGDUHZOKTE-UHFFFAOYSA-N	435.357	7.397	50	50	IKGA	
CCc1ccc(C(=O)CSC2=C(C#N)[C@H](c3cccc(C)c3)C(C(C)=O)=C(C)N2)cc1	1199295	ZUXUNGVKJNKOFT-VWLOTQADSA-N	430.573	5.459	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2C)ccc1OC(=O)c1ccc(Cl)cc1	4329707	WGDBPPMVFGRAJW-CVKSISIWSA-N	436.895	5.030	50	50	IKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](Br)CC[C@]4(C)[C@@H]3CC[C@@]12C	256450539	WDRGNJZPWVRVSN-GWNZPOIFSA-N	449.561	8.791	50	50	IKGA	
CC(C)c1ccc(-c2cc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1	2090171	FBCBWLUMUSCDBH-JVWAILMASA-N	438.487	5.697	50	50	IKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)c1cccc(Cl)c1	2390480	IFZPGOOKQIYFMT-JVWAILMASA-N	428.875	5.476	50	50	IKGA	
CCc1ccc2c(Cl)c(C(=O)N/N=C(\C)c3cccc(NC(=O)C(C)C)c3)sc2c1	8456080	RNPMNUKZKHZRAT-VULFUBBASA-N	441.984	5.866	50	50	IKGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)c1sc2ccccc2c1Cl	19800628	QRMSNZILHLMWTL-SSDVNMTOSA-N	449.757	5.646	50	50	IKGA	
N#CC1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1	3663105	UNTLNNOZJNHROQ-HXUWFJFHSA-N	443.856	5.664	50	50	IKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]([C@@H]4C[C@@H](Br)[C@@H]3C4)[C@@]1(Cl)C2(Cl)Cl	254635168	ZCXWLYHFCQNFFL-WMXDWDLGSA-N	445.826	5.868	50	50	IKGA	
CC(C)(C)[Si](C)(C)OCc1cc(Br)ccc1NC(=O)/C=C/c1ccncn1	328596703	QSMYCRPDHWFREP-VQHVLOKHSA-N	448.437	5.413	50	50	IKGA	
CC(C)(C)c1ccc([C@@H]2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CCC3)s1	1057126	CEIHRIALDZYHGY-NRFANRHFSA-N	448.548	5.259	50	50	IKGA	
CCCCOc1ccc(/C=N/NC(=O)c2cc(CCC)nc3ccccc23)cc1OCC	2110099	HONUXXPEYASEPY-OVVQPSECSA-N	433.552	5.529	50	50	IKGA	
CCCCOc1ccc(/C=C(/C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1	13615871	ANQAVDBXSCFLDP-UYRXBGFRSA-N	428.513	6.160	50	50	IKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	102272493	TWRJAMBFKNCMLI-VFCFBJKWSA-N	443.031	7.290	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccnc1)C(N)=C(C#N)[C@@H]2c1ccc(Cl)cc1Cl	695933	XJIKKRDJZHRXSO-FQEVSTJZSA-N	439.346	5.329	50	50	IKGA	
CC1=C(C#N)[C@H](c2cccc(OCc3cccc(Cl)c3)c2)C2=C(CC(C)(C)CC2=O)N1	627373	BCOJVICQHZHUGF-DEOSSOPVSA-N	432.951	6.047	50	50	IKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2Cl)c1	4283476	DLWKSQJHJJVBMZ-LQKURTRISA-N	442.902	5.785	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(COc2ccc(F)cc2Cl)o1	648687	WPWWUVLUTFQTEX-HXUWFJFHSA-N	442.874	5.102	50	50	IKGA	
N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2cccnc12	1220115	WRDKBSLEHFRKGG-RVDMUPIBSA-N	434.282	6.347	50	50	IKGA	in-vitro
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1	2584980	ISDDEMCUCHZGAC-BRJLIKDPSA-N	447.705	5.630	50	50	IKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccccc1F	2585065	YYIVYQFDASAFSX-BRJLIKDPSA-N	431.250	5.116	50	50	IKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1	4209320	JZACXMJDMKJMKI-OVVQPSECSA-N	430.504	5.157	50	50	IKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)c1cc2ccccc2o1	4259748	RZHJJSDEPPTIIT-OGLMXYFKSA-N	434.451	5.569	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1C(F)(F)F	102290162	IJNUWHYMKPBBSW-VFCFBJKWSA-N	426.567	7.637	50	50	IKGA	
N#CC1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(-c2cccc(Cl)c2)o1	2761842	YAHYGVNKYXUALW-HSZRJFAPSA-N	442.906	5.300	50	50	IKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)COc3ccc(Cl)cc3Cl)cc2)cc1	4347394	NNZKWHJYLUJODL-LGJNPRDNSA-N	443.330	5.410	50	50	IKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	4282342	COHMRPRFRUHKRD-GNYKCMPYSA-N	444.512	5.038	50	50	IKGA	
CC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(Cl)cc1Cl	2927582	MRPKKSGHDKWJFS-CTJICSLTSA-N	429.145	5.097	50	50	IKGA	
C/C(C=O)=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C	34192001	RHNFCIPJKSUUES-SPFFTVLFSA-N	436.680	7.642	50	50	IKGA	biogenic,in-vitro
CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3[C@H](Br)[C@H](Br)[C@@]12C	257350380	WYNYTPSUJSFJAQ-IPNMKUGPSA-N	446.311	7.192	50	50	IKGA	
COc1ccc(Cl)cc1C(=O)N/N=C(/C)c1ccc(NC(=O)c2ccccc2C)cc1	8454021	NEGVVRNZVMYOHR-YUMHPJSZSA-N	435.911	5.063	50	50	IKGA	
N#C/C(=C\c1ccc(I)cc1)c1nc(-c2ccc(Cl)cc2)cs1	16511743	RYUKRAGVVJRKHM-NTEUORMPSA-N	448.716	6.132	50	50	IKGA	
Cc1cc(C(=O)Nc2cc(Br)ccc2CO[Si](C)(C)C(C)(C)C)n(C)n1	170606069	HEBKAFPNRYSQIM-UHFFFAOYSA-N	438.442	5.265	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2c(C)nn(-c3ccccc3)c2C)n[nH]1)c1cccc2ccccc12	1074756	VHOHMHCFNKUXST-OGLMXYFKSA-N	448.530	5.186	50	50	IKGA	
Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3ccccc3Cl)s2)cc1	1830632	BGMXLLSRNVVGAU-UFFVCSGVSA-N	449.026	5.035	50	50	IKGA	
COc1ccc2nc(/C(C#N)=C\c3ccccc3OCc3ccc([N+](=O)[O-])cc3)[nH]c2c1	16425740	SNVIMDUYKOMQQB-PDGQHHTCSA-N	426.432	5.123	50	50	IKGA	
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)c1	19800622	QIWIMAXVBGMKBC-MZJWZYIUSA-N	449.341	5.918	50	50	IKGA	
Cc1cc(OCc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3)o2)ccc1Cl	2090909	SBDLKWSGQTYTGB-MZJWZYIUSA-N	448.906	5.503	50	50	IKGA	
C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccc(C)cc1)c1ccc(NC(=O)c2csc(C)c2)cc1	13322003	NFRKEFNLGGMKDN-MOOGOSANSA-N	431.561	5.261	50	50	IKGA	
CC(C)Oc1ccccc1-c1cc(C(=O)N/N=C/c2cccc(F)c2)c2ccccc2n1	2090128	JRMXMWMADOLNOT-LQKURTRISA-N	427.479	5.592	50	50	IKGA	
N#C/C(=C\c1ccccc1OCc1c(Cl)cccc1Cl)C(=O)Nc1nccs1	17096770	DQVQUOAZBZVWPN-GXDHUFHOSA-N	430.316	5.575	50	50	IKGA	
CC1=C(C#N)[C@@H](c2ccc(-c3ccccc3Br)o2)C2=C(CC(C)(C)CC2=O)N1	25694895	FVVSXIPTEJDHKB-NRFANRHFSA-N	437.337	5.837	50	50	IKGA	
COc1ccc(OC)c([C@@H](O)CNC(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)c1	170594545	UTLCBAUWVDXFDA-HNNXBMFYSA-N	442.406	5.216	50	50	IKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1cccs1	4209452	SLCQAGKRCNPIGP-FSJBWODESA-N	440.933	5.599	50	50	IKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(C#N)O[Si](C)(C)C)[C@@H]3CC[C@@H]2C1	195775548	HFIRUZWOLLSWDK-UBFKPNPXSA-N	431.693	6.075	50	50	IKGA	biogenic
CCCN(CCC)c1ccc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1	17095180	IJOYVJKQLCHZNY-GHRIWEEISA-N	426.904	5.420	50	50	IKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1	102281138	PTTBKYGQSVCBEE-RGZMFSIPSA-N	436.552	5.515	50	50	IKGA	
N#C/C(=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)Nc1ccc(Cl)cc1	13546360	IIPWYPGNLARBEK-UYRXBGFRSA-N	432.863	5.163	50	50	IKGA	
O=C(N/N=C(\C=C\c1ccccc1)c1ccccc1)[C@@H]1CC1(c1ccccc1)c1ccccc1	22017794	MBCDCFFHDZNOHA-FAGXKVJFSA-N	442.562	6.227	50	50	IKGA	
COc1ccc(N2C(N)=C(C#N)[C@H](c3ccccc3Cl)C3=C2CC(C)(C)CC3=O)cc1	2868980	WXIGDBZFUQKPOF-QFIPXVFZSA-N	433.939	5.289	50	50	IKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C(C)=O)[C@@H](C)C[C@@H]4[C@@H]3C[C@@H](Cl)[C@@]2(Cl)C1	253499863	PYBGGSNABBXWHO-WSWWGUGUSA-N	443.455	5.991	50	50	IKGA	biogenic
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1cc2ccccc2cc1O	2584803	ZWWGXQGBMHWQMF-JFLMPSFJSA-N	430.891	5.542	50	50	IKGA	
O=C(N/N=C/c1ccc(Br)cc1)c1cc(-c2ccccc2)nc2ccccc12	2702216	FRLAIMBPXZVLID-MFKUBSTISA-N	430.305	5.428	50	50	IKGA	
C/C(=N\NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1)c1cccc(Br)c1	12343089	WJJZPAVSSIDLCC-XBIXJXDHSA-N	433.349	5.296	50	50	IKGA	
Cn1c(/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)nc2ccccc21	16286470	DWIQKLMXWINEAD-HKWRFOASSA-N	441.494	6.236	50	50	IKGA	
COc1ccc(C)cc1NC(=O)/C(C#N)=C/c1cccn1Cc1ccc(Cl)cc1Cl	19631226	CFNATUZIBVQSQM-GZTJUZNOSA-N	440.330	5.706	50	50	IKGA	
CCOc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)c1	1195386	RCZVMUKVNNKLMG-XNTDXEJSSA-N	436.851	5.243	50	50	IKGA	
COc1ccc(OC)c([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1	844525	JVWKPXYNHURFQV-GYCJOSAFSA-N	434.923	5.242	50	50	IKGA	
N#C/C(=C\c1ccc(OCc2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccccc1	2855711	WXSQRCAHQWNEDH-HYARGMPZSA-N	443.446	5.623	50	50	IKGA	
CCOC(=O)N/N=C(/C)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	1772491765	LOLLQHCJUIEECY-CNRNDXEESA-N	444.616	5.619	50	50	IKGA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@@]12C	253611302	XMTKPEYPGQAHCU-XJVQEDDGSA-N	430.749	7.545	50	50	IKGA	biogenic,in-vitro
COc1cc(/C=N/NC(=O)C2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2531327	RMVIMEFEXYURBQ-DHRITJCHSA-N	449.334	5.252	50	50	IKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3cc(Cl)cc(Cl)c3OC)n2)cc1OC	16671823	DYWTYJARBXAKQY-MKMNVTDBSA-N	447.343	6.207	50	50	IKGA	
N#C/C(=C\c1cn(CCOc2ccc(F)cc2)c2ccccc12)C(=O)NCc1ccccc1	220966341	JWNJQNKPGVWEKS-LTGZKZEYSA-N	439.490	5.083	50	50	IKGA	
CCCCOc1ccc(C(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)cc1	2531244	XJTZSXWFWXTZNW-WPWMEQJKSA-N	436.939	5.862	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1	5317612	BFUTZTBKHMQJRO-VULFUBBASA-N	435.314	5.814	50	50	IKGA	
CC[C@H](C)c1ccc(NC(=S)NNC(=O)CSCc2ccc(F)cc2Cl)cc1	19630983	QVQJNVBWOQCLNI-ZDUSSCGKSA-N	440.009	5.244	50	50	IKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)c1	2519898	ZSKFZBJZPXYSEI-LQKURTRISA-N	444.531	5.175	50	50	IKGA	
C[C@H](c1cccc(Br)c1)N1CCN(CCO[Si](C)(C)C(C)(C)C)CC1	230555931	MUXGZYWTEPPZGF-QGZVFWFLSA-N	427.503	5.150	50	50	IKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)c1ccc(Cl)cc1	2825997	HOZHNEILANGLAN-ZMOGYAJESA-N	443.728	5.445	50	50	IKGA	
Cc1cccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)c1	2855280	GGFKZVCLCQQDAG-NLRVBDNBSA-N	431.539	6.615	50	50	IKGA	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1Cl	9906101	UILKROKWCPWRBP-RIYZIHGNSA-N	441.270	5.806	50	50	IKGA	
COc1ccc(/C=C(/C#N)S(=O)(=O)c2ccccc2)cc1COc1c(C)cccc1C	32573665	JCZCMIPKAODQHM-HAHDFKILSA-N	433.529	5.229	50	50	IKGA	
CCOC(=O)/C(C#N)=C1\CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	1857525163	VNWWMZKAASJVJP-BSXOTQCZSA-N	425.569	5.264	50	50	IKGA	
CCOc1ccc(-c2cc(C(=O)N/N=C/c3c4ccccc4cc4ccccc34)[nH]n2)cc1	5297743	JTLOLQLFXXORDZ-OGLMXYFKSA-N	434.499	5.546	50	50	IKGA	
COc1cc(/C=C(/C#N)c2ccc(C#N)cc2)ccc1OCc1ccc(Br)cc1	16196326	DYSHIACMZIQNFC-MTJSOVHGSA-N	445.316	5.973	50	50	IKGA	
Cc1ccc(COc2c(Br)cc(C=C(C#N)C#N)cc2Br)cc1	220955086	SYSGCNBDQDLXLN-UHFFFAOYSA-N	432.115	5.530	50	50	IKGA	
C=CCOc1ccccc1/C=N/NC(=O)CCCCCCCCCCCCCCCCC	102290904	AXPLUUGRRDPDLH-XLVZBRSZSA-N	442.688	7.963	50	50	IKGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/c2ccccc2C(F)(F)F)[nH]n1	945746	ZRWMKVGBIMHVFM-UVHMKAGCSA-N	438.409	5.021	50	50	IKGA	
Brc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	95731057	CYAJAFYCUTYSFY-UHFFFAOYSA-N	432.321	5.943	50	50	IKGA	in-vitro
CCOC(=O)N/N=C(/C)[C@@H]1[C@H](CC)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	823241526	KYGNNLDSEWCYTO-JXVHZGCKSA-N	430.633	5.684	50	50	IKGA	
C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Cl	2559984	QAAAAHRTCFYHIE-OSPHWJPCSA-N	449.934	5.264	50	50	IKGA	
Cc1cccc(OCC(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)c1	4259497	NTJJFAOUKRHCDM-MUFRIFMGSA-N	442.490	5.395	50	50	IKGA	
C/C(=N\NC(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(Cl)cc1	12343269	KPMOTHSSCYBNSM-STBIYBPSSA-N	426.907	5.618	50	50	IKGA	
COc1ccc(/C(C)=N/NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1Br	12380313	ICKRSGAWAVXORA-OVMKCGGTSA-N	441.778	5.132	50	50	IKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/C=C/c1ccccc1	2952303	HPFQZDVSSVDUAV-DGIOHXSGSA-N	437.337	5.575	50	50	IKGA	
CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	169910126	IONOZYFSQPGBAT-NRFANRHFSA-N	441.600	5.000	50	50	IKGA	in-vitro
C=C(C[C@]1(O)CN(Cc2ccccc2)C1=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1	169834687	VGFHHQMVXMPXIL-BVAGGSTKSA-N	443.704	5.677	50	50	IKGA	
Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2	841920	LVDIZNBHPMGNJJ-GOSISDBHSA-N	431.710	5.359	50	50	IKGA	
Cc1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1	1841194	CDSAKCHWVBZNGV-UFFVCSGVSA-N	449.026	5.035	50	50	IKGA	
CCSc1sccc1[C@@H]1C(C#N)=C(N)N(c2ccccc2Cl)C2=C1C(=O)CCC2	2520939	SOSYNTOIOUCLMR-LJQANCHMSA-N	442.009	5.818	50	50	IKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(Cl)cc2)c1	2531405	XVSQFTRJZFLKRJ-LQKURTRISA-N	442.902	5.785	50	50	IKGA	
CCn1c(SCC(=O)N/N=C(\C)c2ccc(-c3ccccc3)cc2)nc2ccccc21	5317650	SJRRVEGBOMDROJ-OVVQPSECSA-N	428.561	5.356	50	50	IKGA	
CN(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1	9471654	ONMHQNLNRWETMQ-JVWAILMASA-N	428.923	5.385	50	50	IKGA	
BrP(Br)(Br)(Br)Br	242648309	QRKVRHZNLKTPGF-UHFFFAOYSA-N	430.494	5.089	50	50	IKGA	
CCOC(=O)/C(C#N)=C1/CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	253501666	VNWWMZKAASJVJP-JRSDVYCBSA-N	425.569	5.264	50	50	IKGA	
CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1	2584732	CLKKXWRCYVNQAF-CVKSISIWSA-N	438.911	5.090	50	50	IKGA	
N#C/C(=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1	2877447	YQDGIEWOYGQGKE-UYRXBGFRSA-N	435.277	6.000	50	50	IKGA	
N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccc(-c3ccc(Br)cc3)o2)[C@H]2CCCC=C12	2759382	IFLRSSHWMOJWAA-UWJYYQICSA-N	445.320	5.303	50	50	IKGA	
COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCCCl)c1	334162881	FWNCNIJNLVZZES-RUZDIDTESA-N	430.935	6.018	50	50	IKGA	
CC(C)c1noc(-c2ccccc2SSc2ccccc2-c2nc(C(C)C)no2)n1	1534067583	SHHYOZTXDYYSPT-UHFFFAOYSA-N	438.578	6.833	50	50	IKGA	
O=C(Oc1ccccc1/C=N/NC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	2166442	WUIVJDZVRCZQSK-BRJLIKDPSA-N	447.705	5.630	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cc(-c2ccc(Cl)c(Cl)c2)[nH]n1	5324841	BKNRUBKJWDLPAH-GZIVZEMBSA-N	428.106	5.454	50	50	IKGA	
Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2nc(O)c3ccccc3n2)c1	9972294	IHZPQFKXRFONKC-HKWRFOASSA-N	443.510	5.869	50	50	IKGA	
N#C/C(=C/Nc1cccc(C(F)(F)F)c1)c1nc(-c2cc3ccccc3oc2=O)cs1	100408155	KHPXBXBZMBLORW-KAMYIIQDSA-N	439.418	5.912	50	50	IKGA	
CC(C)[C@H](C)/C=C/[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	253532072	YMHFKAGSCRHVTB-ZXVFHTQZSA-N	433.120	7.916	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc3ccccc3c2)=C(C#N)[C@@H]1c1cccs1	1199234	AQRLLOCATFNRPD-XMMPIXPASA-N	444.581	5.802	50	50	IKGA	
O=C(c1ccc(Cl)cc1)[C@@H](Br)[C@@H](Br)c1ccc(Cl)cc1	2808444	FYTWWVJXGNOFGW-KBPBESRZSA-N	436.958	6.076	50	50	IKGA	
CC1=CC(C)(C)N(C)c2cc3c(cc21)[C@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O3	1857526025	AEIVZHLZCOTCGC-NRFANRHFSA-N	426.347	5.843	50	50	IKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)c1ccc(Cl)cc1	4259296	WHLJROMDMCGNMJ-JVWAILMASA-N	428.875	5.476	50	50	IKGA	
CCCc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2	1472218	MBAVVYLUZIOYTO-IBGZPJMESA-N	425.319	5.350	50	50	IKGA	
Cc1cc([C@H]2C(C#N)=C(N)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)CCC3)c(C)s1	2520967	DXZPSJPFABXHRD-FQEVSTJZSA-N	444.387	5.977	50	50	IKGA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Cl)CC[C@]4(C)[C@H]3CC[C@@]21C	3860284	QNEPTKZEXBPDLF-JDTILAPWSA-N	449.119	8.772	50	50	IKGA	biogenic
N#C/C(=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1)C(=O)Nc1ccc(Cl)cc1	15685801	MEUZWTVOAGAILJ-UKTHLTGXSA-N	427.243	5.497	50	50	IKGA	
CCc1ccccc1N1C(N)=C(C#N)[C@H](c2ccc([N+](=O)[O-])s2)C2=C1CC(C)(C)CC2=O	12413562	DQWAHQNMXHPWMJ-OAQYLSRUSA-N	448.548	5.160	50	50	IKGA	
C#CCOc1c(I)cc(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC	16319838	CBXXYNLHFKAMDN-DHDCSXOGSA-N	449.675	5.029	50	50	IKGA	
N#C/C(=C\c1ccc(OCc2c(F)cccc2Cl)cc1)S(=O)(=O)c1ccccc1	1118272	FQTDKDNWJNHPEE-CPNJWEJPSA-N	427.884	5.396	50	50	IKGA	
CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2ccccc2F)C2=C1C(=O)CCC2	2480058	ZJJMUIKQAWONKK-IBGZPJMESA-N	425.554	5.304	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)c(Cl)c1)C(N)=C(C#N)[C@H]2c1cccs1	707327	IRGAHCZIJTYLNL-IBGZPJMESA-N	444.387	5.996	50	50	IKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)cc1	4282068	LGNFSPNSFVBNGE-MTDXEUNCSA-N	444.531	5.086	50	50	IKGA	
COc1cc(/C=C(\C#N)c2nc3ccc(Cl)cc3c(=O)[nH]2)ccc1OCc1ccccc1	6143662	AQWBZFIGBJAYPF-WOJGMQOQSA-N	443.890	5.228	50	50	IKGA	
N#C/C(=C\c1ccc(O)c(Br)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1	16671844	FEWCJKQCPXTUJL-AWNIVKPZSA-N	428.267	5.251	50	50	IKGA	
COc1ccc(CO[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCCC=C3CC[C@H]2C3(C)C)cc1	1501069222	ZOYKQXXGWYOKFK-DSNGMDLFSA-N	444.732	7.517	50	50	IKGA	
CC[C@@H](C)c1ccc(NC(=S)NNC(=O)CSCc2ccc(F)cc2Cl)cc1	19630978	QVQJNVBWOQCLNI-CYBMUJFWSA-N	440.009	5.244	50	50	IKGA	
N#C/C(=C\c1ccccc1OCc1ccccc1F)C(=O)Nc1ccccc1C(F)(F)F	19631424	AXHHZSNBZXCMFC-QGOAFFKASA-N	440.396	5.969	50	50	IKGA	
Cc1ccccc1COc1cccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)c1	622873	ALRXTXAQOCWKCK-QHCPKHFHSA-N	434.499	5.182	50	50	IKGA	
COc1cc(/C=N/NC(=O)c2cccc3ccccc23)ccc1OC(=O)c1ccc(C)cc1	2506381	HVTHZYAOARYIHM-OGLMXYFKSA-N	438.483	5.140	50	50	IKGA	
O=C(N/N=C/c1cc(Cl)ccc1OCc1ccccc1Cl)c1cc(Cl)ccc1O	13321834	SIGSANNWZDSMGO-OPEKNORGSA-N	449.721	5.695	50	50	IKGA	
CC1=C(C#N)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	19770474	OKTFVXUFHFGYMF-AVRWGWEMSA-N	432.951	6.012	50	50	IKGA	
CC(C)(C)c1ccc([C@H]2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CCC3)s1	1057124	CEIHRIALDZYHGY-OAQYLSRUSA-N	448.548	5.259	50	50	IKGA	
COc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1	12393089	PFNIOLBODIAECA-LSCVHKIXSA-N	438.842	6.039	50	50	IKGA	
CC1=CC(C)(C)N(C)c2cc3c(cc21)[C@@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O3	1857526026	AEIVZHLZCOTCGC-OAQYLSRUSA-N	426.347	5.843	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)[C@@H]2c1cccc([N+](=O)[O-])c1	1231911	BWFDREZIFSLEHR-NRFANRHFSA-N	448.910	5.189	50	50	IKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1	4366047	PLHLNDLWLKKQIX-MTDXEUNCSA-N	446.547	5.146	50	50	IKGA	
CCCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2[nH]nc(-c3ccc(Cl)c(Cl)c3)c21	8854868	XOXRMJIXJSZHGZ-GOSISDBHSA-N	441.318	5.390	50	50	IKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4209874	HMDGMXPTEQDILG-VULFUBBASA-N	448.931	5.846	50	50	IKGA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	248382599	XMTKPEYPGQAHCU-DTRSEAIHSA-N	430.749	7.545	50	50	IKGA	biogenic,in-vitro
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)c(C)c2)=C(C#N)[C@@H]1c1cccc(C)c1	1199289	APRSUBSYSZHGPG-VWLOTQADSA-N	430.573	5.513	50	50	IKGA	
CCOC(=O)[C@H](c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101011130	AVCQGKKIISOHIY-MHZLTWQESA-N	425.488	5.285	50	50	IKGA	
BrCc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	95704799	BYWVAMRZHCZDIC-UHFFFAOYSA-N	446.348	6.076	50	50	IKGA	
CC(=O)C1=C(C)NC(SCc2cccc([N+](=O)[O-])c2)=C(C#N)[C@@H]1c1ccc(Cl)cc1	716242	VCPQPOSHWUTINS-NRFANRHFSA-N	439.924	5.467	50	50	IKGA	
CC(C)N(C(=O)c1ccc(C(=O)NN=C2c3ccccc3-c3ccccc32)cc1)C(C)C	3664829	VQMJHNBPLJZJHF-UHFFFAOYSA-N	425.532	5.108	50	50	IKGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1cc(-c2ccccc2)nc2ccccc12	1922857	AHVWJQICZWPBAG-AFUMVMLFSA-N	446.304	5.134	50	50	IKGA	
CCc1c(CBr)c(CC)c(CBr)c(CC)c1CBr	2572742	UMKPSDHZXLYFJF-UHFFFAOYSA-N	441.045	6.059	50	50	IKGA	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(C)cc1	648771	SAOPKSVTTVBCEM-XMMPIXPASA-N	444.531	5.034	50	50	IKGA	
Cc1c(-c2ccccc2)n[nH]c1C(=O)N/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	5297338	CIBHOHXPWINCGI-JFLMPSFJSA-N	432.568	5.450	50	50	IKGA	
CCOC(=O)[C@H]1C(O)=NC(SCc2ccc(Cl)cc2)=C(C#N)[C@@H]1c1ccccc1F	9088019	XIODGRVNNHNXAB-RBUKOAKNSA-N	444.915	5.381	50	50	IKGA	
Cc1ccc(NC(=O)COc2ccc(/C=C(\C#N)c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1	16346843	JQMUYRLIRYFVJW-KGENOOAVSA-N	427.460	5.293	50	50	IKGA	
CC(/C=C/C=C/c1ccccc1)=N\NC(=O)COc1c(C)cc(Br)cc1C	22343067	VUKQKNCLRMXYKP-DFIOZKLXSA-N	427.342	5.206	50	50	IKGA	
CCN(CC)c1ccc([C@@H]2C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CCC3)cc1	707163	ADGNZPDVJBLCEC-XMMPIXPASA-N	446.982	5.491	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)c(C)c2)=C(C#N)[C@H]1c1sccc1C	1199099	DIHYTIKAISAHKP-JOCHJYFZSA-N	436.602	5.574	50	50	IKGA	
O=C(N/N=C/C(Br)=C/c1ccccc1)c1cc(-c2ccc3ccccc3c2)n[nH]1	5402559	HFJLTPDYVSITAK-CEUGLMHPSA-N	445.320	5.382	50	50	IKGA	
CCCOc1ccccc1[C@H]1C(C#N)=C(N)Oc2[nH]nc(-c3ccc(Cl)c(Cl)c3)c21	8854867	XOXRMJIXJSZHGZ-SFHVURJKSA-N	441.318	5.390	50	50	IKGA	
Cc1cccc(NC(=S)NNC(=O)c2ccc(COc3cc(C)ccc3C(C)C)o2)c1	17101574	JLPPNQPTOAVGJL-UHFFFAOYSA-N	437.565	5.230	50	50	IKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc(Br)c1	2869232	JUUOXNNEYYTTEN-MFKUBSTISA-N	445.320	5.066	50	50	IKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3cc4cc(C)ccc4nc3Cl)n2)cc1	16511207	JVKFDGUOMKVIQS-XDHOZWIPSA-N	431.948	6.783	50	50	IKGA	
CCCSC1=C(C#N)[C@@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2C)=C(C)N1	19848319	IITAZEVEVIVDRF-JOCHJYFZSA-N	437.996	6.126	50	50	IKGA	
COc1cccc(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)c1OCc1ccc(Cl)cc1	13943476	MEGHIHRTJFFQRZ-DEDYPNTBSA-N	443.934	6.485	50	50	IKGA	
Cn1c([C@@H](Cc2ccccc2)NC(=O)CCCC[C@H]2CCSS2)nc2ccccc21	334160698	KHFSYTDOYUNZHQ-PZJWPPBQSA-N	439.650	5.687	50	50	IKGA	
Cc1cc(C)c2c3c(sc2n1)[C@H](c1ccc(Br)c(F)c1)C(C#N)=C(N)O3	1429419	JKPLQYKGIOXHKB-OAHLLOKOSA-N	430.302	5.033	50	50	IKGA	
COc1ccc(NC(=O)[C@@H](Br)[C@H](Br)c2ccccc2)c(Cl)c1	1741355	RIQSGULHABKVPW-CABCVRRESA-N	447.554	5.187	50	50	IKGA	
N#C/C(=C\c1cc(Br)ccc1OCc1ccccc1)c1nc2ccccc2[nH]1	8990027	UCDPGQWOJSUMKH-LDADJPATSA-N	430.305	5.969	50	50	IKGA	
CC1=C(C#N)[C@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	19770477	OKTFVXUFHFGYMF-CJAUYULYSA-N	432.951	6.012	50	50	IKGA	
CC(C)[C@@H]1CC[C@H](C)[C@H](OC(=O)[C@@H](Br)[C@@H](Br)c2ccccc2)C1	101021183	ACZPKEKRNBBSNG-IASZTOCISA-N	446.223	5.890	50	50	IKGA	
C/C(=N/NC(=O)c1ccncc1)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	1857524663	HIMZXVKKQBAUQS-BODDBXODSA-N	435.612	5.127	50	50	IKGA	
N#C/C(=C/c1ccc(OCc2cccc(C(=O)O)c2)cc1)c1ccc(Br)cc1	15228774	ACXKSRLEYDTFSW-NDENLUEZSA-N	434.289	5.790	50	50	IKGA	
N#C/C(=C\c1ccc(OCC(=O)c2ccccc2)cc1)c1nc(-c2cccs2)cs1	16320004	WIBHQNXOCOSGIK-CPNJWEJPSA-N	428.538	6.197	50	50	IKGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc(OCc2ccc(Cl)cc2)cc1	43190503	GFCIVUCMTKJOOR-WYMPLXKRSA-N	444.274	5.245	50	50	IKGA	
N#C/C(=C\c1c(OCc2ccccc2)ccc2ccccc12)S(=O)(=O)c1ccccc1	1806545	GHWJNLQPCVQXQB-HAVVHWLPSA-N	425.509	5.757	50	50	IKGA	
N#C/C(=C/c1cccn1-c1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1	2985680	VXUUHFGNXOZACH-OWBHPGMISA-N	426.701	5.439	50	50	IKGA	
CCOc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1	19799916	HFHCDEPHGRZXRH-JVWAILMASA-N	429.907	5.718	50	50	IKGA	
CCc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3)C3=C2C(=O)CC(C)(C)C3)s1	6284058	IPGSKITYUKUSLA-NRFANRHFSA-N	448.548	5.160	50	50	IKGA	
CC(=O)C1=C(C)NC(SCc2cccc([N+](=O)[O-])c2)=C(C#N)[C@H]1c1cccc(Cl)c1	16676394	CCYXFNPUMOWMKU-OAQYLSRUSA-N	439.924	5.467	50	50	IKGA	
FC(F)(F)C(F)(F)C(F)(F)C(CCBr)(C(F)(F)F)C(F)(F)F	95707956	UVKBMPCVVMQGLN-UHFFFAOYSA-N	426.998	5.715	50	50	IKGA	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@@]34CC[C@]5(C[C@@H](O)CC[C@@]5(C)[C@H]3CC[C@]12C)OO4	257347308	DPGGKQMEXXPPJG-PZAUXUPJSA-N	430.673	6.698	50	50	IKGA	
CCc1ccc([C@@H]2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CC(C)(C)C3)cc1	713600	OZWWISQEFNKKLS-HSZRJFAPSA-N	442.519	5.098	50	50	IKGA	
CCSc1sccc1[C@@H]1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CC(C)(C)C2	1172033	XSSYWYOQJHECEX-LJQANCHMSA-N	436.606	5.196	50	50	IKGA	
COc1cc(/C=N/NC(=O)c2ccccc2Cl)ccc1OCc1ccc(Cl)cc1	4355449	KZMKQGHENGRLCU-DHRITJCHSA-N	429.303	5.345	50	50	IKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccccc1Cl)c1ccccc1	5351709	NRFQWFQPMBNWFP-WPWMEQJKSA-N	448.979	5.371	50	50	IKGA	
Cc1ccc2cc(/C=C(\C#N)c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c(Cl)nc2c1	22781224	WMVDVQIAFDILBW-LICLKQGHSA-N	432.892	6.293	50	50	IKGA	
Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1	953066251	OGPSQYXHNVBNSG-XNTDXEJSSA-N	441.712	6.217	50	50	IKGA	
COC(=O)[C@H]1C(O)=NC(SCc2ccccc2Cl)=C(C#N)[C@@H]1c1ccc(C)cc1	16957005	BRDXJNLHRPKUQC-RBUKOAKNSA-N	426.925	5.160	50	50	IKGA	
C/C(=N/NC(=O)c1cccc(Br)c1)c1ccc(NC(=O)C2CCCCC2)cc1	19635465	LFZBHFWUNIKSMC-MYYYXRDXSA-N	442.357	5.122	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(C(=O)OC)cc1	102316315	WXWLAYAIJMRTIE-WEMUOSSPSA-N	444.660	7.185	50	50	IKGA	
C/C(=N\NC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(NC(=O)c2ccc(C)s2)cc1	8454282	IVRGCTWZBGGZMX-OGLMXYFKSA-N	449.620	5.756	50	50	IKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1c2ccccc2cc2ccccc12	102287974	VWDSSRWHPRSWPH-JJKYIXSRSA-N	430.636	8.144	50	50	IKGA	
C[C@]12CCC(O[Si](C)(C)C)=CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O[Si](C)(C)C)CC[C@H]12	253614626	MLVIKHIRGFETED-MBJZRRMBSA-N	432.797	7.515	50	50	IKGA	
CSc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	2870716	ZLUUCEWDAHOAIG-QHCPKHFHSA-N	429.589	5.658	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2cccc3ccccc23)ccc1OC(=O)c1ccccc1	2553364	SDEYELWKFKLQOS-MTDXEUNCSA-N	438.483	5.222	50	50	IKGA	
CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)NC1CCCCC1)N=C(O)[C@H]2C#N	2696736	VEHXFZAAPHNEKX-COYKAVQBSA-N	442.629	5.236	50	50	IKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OCC)c1	102272483	VFPYZFXUJBQOSI-NHFJDJAPSA-N	438.568	5.895	50	50	IKGA	
N#C/C(=C/c1ccco1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1	16430037	FMHPRJSBPGREJA-GHXNOFRVSA-N	425.263	5.336	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2F)ccc1OCc1ccc(Cl)cc1	2553539	QIMHOMBDAIQAEI-VULFUBBASA-N	426.875	5.221	50	50	IKGA	
C/C(=N\NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccccc1	9019667	ARRRSXICQBXRMN-FYJGNVAPSA-N	449.026	5.116	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(NC(C)=O)cc1	102314140	AZIIJIZWAUUVBG-WEMUOSSPSA-N	443.676	7.357	50	50	IKGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3cn(CC(=O)Nc4ccccc4)c4ccccc34)nc2c1	16383936	BOQMNYBLGWYEMA-RGEXLXHISA-N	431.499	5.529	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC)c(OC)c1	102314119	AMYHZWCJOIPHTI-WEMUOSSPSA-N	446.676	7.415	50	50	IKGA	
Cc1cc([C@@H]2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)c(C)s1	2501755	ZGUHRECUDWJUSP-HXUWFJFHSA-N	443.494	5.689	50	50	IKGA	
N#C/C(=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)c1ccc(Br)cc1	2876403	WWXUSTGYVGTIRI-UNOMPAQXSA-N	435.277	6.000	50	50	IKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccccc1)c1ccccc1Cl	5317712	AVPDTURSHZPLEK-WPWMEQJKSA-N	448.979	5.371	50	50	IKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C(C)=O)[C@@H](C)C[C@@H]4[C@H]3C[C@H](Cl)[C@@]2(Cl)C1	252694783	PYBGGSNABBXWHO-NLFXKDOMSA-N	443.455	5.991	50	50	IKGA	biogenic
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2F)cc1	2531076	RACYZWNTWQJZLB-LQKURTRISA-N	426.447	5.270	50	50	IKGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)[nH]n1	5297089	ZWMSJDHNTWBHGT-BRJLIKDPSA-N	439.302	5.309	50	50	IKGA	
N#CC(NC(=O)c1cccc2ccccc12)=C(Sc1ccccc1)Sc1ccccc1	238900000	HPDDLRRPKRLWLV-UHFFFAOYSA-N	438.577	6.847	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccccc1OCc1ccccc1Cl	644110	QPWZFRHRFBMOTL-JOCHJYFZSA-N	434.923	5.370	50	50	IKGA	
N#CC1=C(N)N(c2ccccc2Cl)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl	707184	AZZKOCKVVCRQGL-FQEVSTJZSA-N	444.749	5.952	50	50	IKGA	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(Oc3ccc(Cl)cc3)c2)C(C#N)=C(N)O1	1227846	QXXLSEJNAGWEKN-OAQYLSRUSA-N	438.911	5.557	50	50	IKGA	
O=P(c1ccccc1)(c1ccccc1)[C@@H](Nc1ccc(Cl)c(Cl)c1)c1ccco1	3083162	BFMUGRSKTCDICJ-HSZRJFAPSA-N	442.282	6.711	50	50	IKGA	
CCOc1ccc(OCC)c([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	73258323	JMEWDYDQKMMMJH-UHFFFAOYSA-N	427.504	5.103	50	50	IKGA	
O=C(Cc1ccccc1)N/N=C\c1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1	25558543	MYOBOSQRQRNXFL-OYKKKHCWSA-N	439.924	5.233	50	50	IKGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccc4ccccc34)c2[C@@H]1c1cccc(C(F)(F)F)c1	1175687	WSYQNVYWGPKMEK-LJQANCHMSA-N	432.405	5.467	50	50	IKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C2CCCCC2)cc1	2521996	GNWSKDRCPFVILH-OVVQPSECSA-N	430.552	5.359	50	50	IKGA	
CCOC(=O)N/N=C(/C)[C@@H]1[C@@H](CC)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	823241527	KYGNNLDSEWCYTO-SGCBMVEWSA-N	430.633	5.684	50	50	IKGA	
Cc1cc([C@@H]2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CC(C)(C)C3)c(C)s1	2501769	LYOCHDBTRQOTHS-OAQYLSRUSA-N	448.548	5.214	50	50	IKGA	
C/C(=N\NC(=O)Cc1c(Cl)cccc1Cl)c1cccc(NC(=O)c2ccoc2C)c1	8454779	FMIWYEAITGNGKH-LGJNPRDNSA-N	444.318	5.230	50	50	IKGA	
C/C(=N/NC(=O)c1cc2ccccc2cc1O)c1cccc(NC(=O)C2CCCCC2)c1	17096536	BZQFVZFXIANTEU-QRQIAZFYSA-N	429.520	5.218	50	50	IKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(F)cc1	2544373	CYXGSYGPKMUEMC-BRJLIKDPSA-N	431.250	5.116	50	50	IKGA	
C=CCOc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)cc1	2080828	NMORBEWOEKYMMO-XMMPIXPASA-N	445.950	5.518	50	50	IKGA	
C/C(=N/NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	257361264	UVRRRKXFKURMGX-SXUJWXHTSA-N	437.628	5.207	50	50	IKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)c1ccccc1F	2529568	QZOLLLKXNHCTGW-BRJLIKDPSA-N	431.250	5.116	50	50	IKGA	
COc1cc(/C=N/NC(=O)c2cccc3ccccc23)ccc1OCc1ccc(Cl)cc1	2553214	GDAFWANMXYPTQD-LQKURTRISA-N	444.918	5.845	50	50	IKGA	
Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C(\C#N)C(=O)Nc1ccccc1	1875363355	JKMNWDIZFMVSDH-GXDHUFHOSA-N	430.817	5.399	50	50	IKGA	
N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc(-c2ccc(Cl)cc2)cs1	16361588	BZLFUYMVNYXPQV-LFIBNONCSA-N	433.876	6.696	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(-c2ccccc2)cc1	4531287	PNUWKVQLNRAVAZ-RUMWWMSVSA-N	441.534	6.723	50	50	IKGA	
CC(C)[C@@H]1CC[C@H](C)[C@H](OC(=O)[C@H](Br)[C@@H](Br)c2ccccc2)C1	101021186	ACZPKEKRNBBSNG-IREHDKGXSA-N	446.223	5.890	50	50	IKGA	
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1ccc(Cl)c(Cl)c1	2530542	CXHPCLVPHWGBQI-BRJLIKDPSA-N	433.722	5.990	50	50	IKGA	
Cc1ccc(-c2n[nH]cc2/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1	13321527	NLAHCBUXKDOUKS-RHANQZHGSA-N	431.499	5.364	50	50	IKGA	
FS(F)(F)(F)(F)c1ccc(/N=N/c2ccc(S(F)(F)(F)(F)F)cc2)cc1	258329259	AIRKDRJQMVLXER-WCWDXBQESA-N	434.324	9.417	50	50	IKGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/c2ccc(Cl)c(Cl)c2)[nH]n1	945744	YWLUKHIMTJYSHQ-BRJLIKDPSA-N	439.302	5.309	50	50	IKGA	
N#CC1=C(SCc2ccc(Cl)cc2)NC(=O)C[C@@H]1c1cccc(Br)c1	9089330	ALUAZLJGZCXKBO-MRXNPFEDSA-N	433.758	5.375	50	50	IKGA	
CC(C)=C(NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100855348	CHBJKSKMMROMCG-UHFFFAOYSA-O	436.515	5.662	50	50	IKGA	
CCc1ccccc1NC(=O)/C(C#N)=C\c1cc(C)n(-c2ccc(Br)cc2)c1C	6391615	LCXWTMBVPCGKLB-ZHZULCJRSA-N	448.364	5.965	50	50	IKGA	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(NC(=O)c2ccc(Cl)s2)cc1	8454277	MHBOIXIRRGUIRO-BMUMKFGQSA-N	437.952	5.298	50	50	IKGA	
C/C(=N\NC(=O)c1sc2cc(Br)ccc2c1Cl)c1ccc(Cl)cc1	8454733	JUQGOMBBJLNCOF-ZVBGSRNCSA-N	442.165	6.125	50	50	IKGA	
N#C/C(=C\c1cccn1Cc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(Cl)c1	17097199	HEXBMLQPUQBGQR-OQLLNIDSSA-N	430.722	6.042	50	50	IKGA	
COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCCl)c1	334162680	FIOQQDAZJIRJGL-RUZDIDTESA-N	446.934	5.636	50	50	IKGA	
CCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@H]1c1ccc(OCc2ccccc2)cc1	12412747	LLHHNTFBYFDJAX-RUZDIDTESA-N	440.499	5.410	50	50	IKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)C(C#N)=C(SCc2ccccc2)N1	755158	XQIKBTAZENRDFI-QHCPKHFHSA-N	443.597	6.016	50	50	IKGA	
CCc1ccc([C@@H]2C(C#N)=C(N)N(c3cccc(Cl)c3Cl)C3=C2C(=O)CCC3)s1	1108586	BYICYLZTRPGYEU-IBGZPJMESA-N	444.387	5.922	50	50	IKGA	
CCN(CC)c1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1	2573679	OERSRMWTXPNHJL-VWLOTQADSA-N	440.591	5.474	50	50	IKGA	
Cc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	3095180	PSQKIRSXMORZQC-VULFUBBASA-N	448.931	5.846	50	50	IKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccc(Cl)cc1	4260432	AJLIEIUKRRAICK-RWPZCVJISA-N	432.882	5.975	50	50	IKGA	
N#CC1=C(SCc2ccccc2Cl)NC(=O)C[C@@H]1c1cccc(Br)c1	9087439	WHDKMDGCRABTLW-OAHLLOKOSA-N	433.758	5.375	50	50	IKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/c3ccc(Cl)cc3)nc3ccccc32)cc1	13239348	SERJPNAJEBSLNS-VULFUBBASA-N	448.979	5.289	50	50	IKGA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@@]12C	253611301	XMTKPEYPGQAHCU-OMNVSYCCSA-N	430.749	7.545	50	50	IKGA	biogenic,in-vitro
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1c[nH]c2ccccc12	102316428	XLMAAZISBMXZOZ-BYNJWEBRSA-N	425.661	7.880	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@H](O)CC[C@@]5(C)C3=CC[C@]12C)OO4	257348468	FWPYIYVSYQRISA-AMWWYCETSA-N	426.641	6.394	50	50	IKGA	
FC(F)(F)C(=C(SSCc1ccccc1)C(F)(F)C(F)(F)F)C(F)(F)F	100299204	CAKBLSGGCNKYEZ-UHFFFAOYSA-N	436.311	7.144	50	50	IKGA	
COCCOCO[C@@H]1C=C2CC[C@H]3C=CC(=O)C[C@@]2(CC1)[C@@H]3O[Si](C)(C)C(C)(C)C	216467953	LMJUXINTIZAAAO-YZZIRNTPSA-N	436.665	5.028	50	50	IKGA	
O=C(N/N=C/c1ccc(-c2ccc(Br)cc2)o1)c1cc2ccccc2cc1O	1946252	QFBRYQDDXIKEKR-ZMOGYAJESA-N	435.277	5.332	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)c(C)c2)=C(C#N)[C@@H]1c1sccc1C	1199103	DIHYTIKAISAHKP-QFIPXVFZSA-N	436.602	5.574	50	50	IKGA	
CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Cl)c2)c(C(C)(C)CC)c1	3130541	XPUCFTLTHWTYJV-UHFFFAOYSA-N	429.988	6.458	50	50	IKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(I)cc3)n2)cc1	16511924	VULZIPLNFANPGR-MHWRWJLKSA-N	428.298	5.787	50	50	IKGA	
Cn1c([C@H](Cc2ccccc2)NC(=O)CCCC[C@H]2CCSS2)nc2ccccc21	334160697	KHFSYTDOYUNZHQ-FPOVZHCZSA-N	439.650	5.687	50	50	IKGA	biogenic
CCOC(=O)N/N=C(/C)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	1772491767	LOLLQHCJUIEECY-MNDZJBKFSA-N	444.616	5.619	50	50	IKGA	
Cc1ccc(C(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)cc1	2530441	CSEREZMRGXDENN-DHRITJCHSA-N	427.287	5.285	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2Cl)ccc1OCc1ccc(Cl)cc1	2575855	BVRFWJOOCKFMFJ-VULFUBBASA-N	443.330	5.735	50	50	IKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)c1	9065767	QEHKTEZORWQGQR-QNGOZBTKSA-N	428.536	5.105	50	50	IKGA	
CCn1c(SCC(=O)N/N=C/c2c3ccccc3cc3ccccc23)nc2ccccc21	13231288	CUVATTMUBHTQPX-JVWAILMASA-N	438.556	5.605	50	50	IKGA	
CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3[C@@H](Br)[C@H](Br)[C@]12C	257350381	WYNYTPSUJSFJAQ-METZODBSSA-N	446.311	7.192	50	50	IKGA	
CC(C)(C)c1ccc([C@@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3)C3=C2C(=O)CCC3)s1	8404581	SGBLLTQDMQWXTI-NRFANRHFSA-N	448.548	5.259	50	50	IKGA	
C/C(=N/NC(=O)c1ccc(O)cc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1	12342892	PRKZTLLCUHJVQZ-ZMFRSBBQSA-N	442.302	5.105	50	50	IKGA	
O=C(N/C(=C\Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	95671050	JXZHBUOWYJRBOQ-YYADALCUSA-O	442.906	5.448	50	50	IKGA	
CCOC(=O)N/N=C(/C)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	1772491764	LOLLQHCJUIEECY-AMPMGCDISA-N	444.616	5.619	50	50	IKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	102266969	RWZWLDGNFFMUSY-XHLNEMQHSA-N	444.575	6.650	50	50	IKGA	
C=CCOc1cccc(/C=N/NC(=O)CNC(=O)CCCCCCCCCCCCC)c1	102290433	NSVRWAXJOMLSAD-SGWCAAJKSA-N	443.632	5.519	50	50	IKGA	
CSc1oc(-c2ccco2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100855259	YRQSXOCSLSKWOJ-UHFFFAOYSA-N	442.500	5.276	50	50	IKGA	
C[C@H](c1ccc(Cl)cc1)[C@@H](C)C(=O)NNc1nc2ccc(Br)cc2s1	1875351100	KWTARYVYVCONRA-WDEREUQCSA-N	438.778	5.595	50	50	IKGA	
N#CC1=C(N)OC2=C(CN(Cc3ccccc3)C/C2=C\c2ccsc2)[C@@H]1c1ccsc1	20458756	RXKIGRVABWAINI-LICXLWGISA-N	443.597	5.471	50	50	IKGA	
CC(=O)Nc1ccc(N/C=C(\C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1	2906478	IXGHOGPRSVPUER-GXDHUFHOSA-N	429.332	6.052	50	50	IKGA	
CCCc1cc(C(=O)N/N=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)cs1	17096091	NJCZGCDZYIJTJP-CVKSISIWSA-N	428.561	5.376	50	50	IKGA	
COc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3ccccc3)c3ccccc23)c(OC)c1	17101407	WZDFQWLJLDCCTH-XSFVSMFZSA-N	437.499	5.252	50	50	IKGA	
Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2ccccc2OCc2ccccc2)[nH]n1	9088849	PUMMNDWPIPBWGH-LQKURTRISA-N	449.514	5.209	50	50	IKGA	
COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1Oc1ccc([N+](=O)[O-])cc1C#N	15684965	HXLNILVNYUHDOK-LICLKQGHSA-N	437.415	5.208	50	50	IKGA	
CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2c(Cl)cccc2Cl)C(C#N)=C(N)O1	634322	OUWZJTMNFQNOKZ-KRWDZBQOSA-N	434.710	5.367	50	50	IKGA	
COc1ccc(NC(=O)[C@@H](Br)[C@@H](Br)c2ccccc2)c(Cl)c1	1741361	RIQSGULHABKVPW-GJZGRUSLSA-N	447.554	5.187	50	50	IKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1OCc1ccccc1	4372659	YZLXFLOFYHBSBN-DHRITJCHSA-N	429.303	5.102	50	50	IKGA	
C/C(=N\NC(=O)c1csc2ccccc12)c1cccc(NC(=O)c2ccc(F)cc2)c1	17097498	KDWFJBZKAGPOJQ-JFLMPSFJSA-N	431.492	5.447	50	50	IKGA	
O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc(OCc2ccccc2)cc1	2513448	GKODHSYBCFHNRF-VUTHCHCSSA-N	436.511	5.609	50	50	IKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1c(Cl)cccc1Cl	2897959	OQDCCCFWMIBFCO-JOBSNELWSA-N	443.330	5.490	50	50	IKGA	
Cc1ccc2nc(Cl)c(/C=C(\C#N)c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)cc2c1	16511768	JNFQZAKNCFZZOM-LICLKQGHSA-N	432.892	6.293	50	50	IKGA	
CC(C)[C@@H]1CC[C@H](C)[C@H](OC(=O)[C@@H](Br)[C@H](Br)c2ccccc2)C1	101021181	ACZPKEKRNBBSNG-XBKGKQEASA-N	446.223	5.890	50	50	IKGA	
CCN(CC)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n[nH]2)cc1	5354422	JJAZIGOLBGKXKL-TURZUDJPSA-N	437.547	5.354	50	50	IKGA	
COCc1c(C)nc(C)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C	101012753	LATCIWIDBLCKHX-UHFFFAOYSA-N	440.547	5.647	50	50	IKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)C(C#N)=C(SCc2ccccc2)N1	4005761	NXKKHSKPFYGWLL-VWLOTQADSA-N	437.568	5.955	50	50	IKGA	
CCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1Oc1ccc([N+](=O)[O-])cn1	8653989	FJCHJGQNZMXHSL-WJDWOHSUSA-N	427.420	5.121	50	50	IKGA	
Cc1cc2nc(/C(C#N)=C\c3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)[nH]c2cc1C	16447843	WLAGJVBHNDQWDE-MOSHPQCFSA-N	447.498	6.155	50	50	IKGA	
COc1cccc(/C=C(/C#N)S(=O)(=O)c2ccc(Cl)cc2)c1OCc1ccccc1	31783800	CTUJDLMFYWYKBV-STZFKDTASA-N	439.920	5.266	50	50	IKGA	
O=C(Cc1ccccc1)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2544380	RGDJSRJQJSRHQN-OGLMXYFKSA-N	442.902	5.405	50	50	IKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(F)cc2)cc1	4259886	MORPEQVJPWWISN-OGLMXYFKSA-N	442.494	5.231	50	50	IKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(Cl)cc2)cc1	2584937	UCHZFFRVNLPRAG-LQKURTRISA-N	442.902	5.785	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)[C@@H]1c1sccc1C	1199129	DGUJZWNSWAAMQG-FQEVSTJZSA-N	442.993	5.611	50	50	IKGA	
COc1cccc(NC(=S)NNC(=O)c2cccc(COc3ccc(C(C)C)cc3)c2)c1	2795637	YJHTZFPNLTXXEM-UHFFFAOYSA-N	449.576	5.029	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@@H]2c1cccs1	1436398	JJDRUOQXFDESHA-LJQANCHMSA-N	443.494	5.708	50	50	IKGA	
O=C(N/N=C/c1cc2ccccc2nc1Cl)c1cc2cc(Br)ccc2o1	4209731	YQOJHOFOFQDXHN-LSHDLFTRSA-N	428.673	5.161	50	50	IKGA	
C[C@]12O[C@H]([C@@H]3CC=C[C@@H]31)[C@@]1(C)CC[C@@H](OCOCc3ccccc3)[C@H]1C[C@@H]2Br	71786452	OBPCRPILPQIEJG-MAGYXEEPSA-N	447.413	5.479	50	50	IKGA	
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)[C@@H](C)C1=O	169829847	LZZYWSKZVVRDDN-VYWGIVCZSA-N	432.721	6.580	50	50	IKGA	
Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1	2869627	KQFJPULFJYXBIF-UVHMKAGCSA-N	439.393	5.693	50	50	IKGA	
CC1=C(C#N)[C@@H](c2cccc(OCc3ccc(Cl)cc3)c2)C2=C(CC(C)(C)CC2=O)N1	25695017	XVAUMLPODRTXSE-XMMPIXPASA-N	432.951	6.047	50	50	IKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=C(CCC(=O)O)c2ccccc2)cc1	238937465	VRCBFIOXFGNPDE-UHFFFAOYSA-N	438.568	5.165	50	50	IKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	2530480	QBGDLAZLJUCSDJ-LQKURTRISA-N	444.918	5.601	50	50	IKGA	
N#CC1=C(N)OC2=C(CSC/C2=C\c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	12428927	LRJMUNVLMCQCCQ-YWMGUWEJSA-N	427.356	5.886	50	50	IKGA	
CCc1ccc(C(=O)CSC2=C(C#N)[C@@H](c3ccc(F)cc3)C(C(C)=O)=C(C)N2)cc1	19759267	FBPOIBPUCVNMKN-XMMPIXPASA-N	434.536	5.289	50	50	IKGA	
COc1ccc2nc(Cl)c(/C=C(\C#N)c3nc(-c4ccc(C)cc4C)cs3)cc2c1	22781723	MXDRKBQQCRAYFL-VCHYOVAHSA-N	431.948	6.701	50	50	IKGA	
CC(=O)C1=C(C)NC(SCc2ccc(Cl)cc2)=C(C#N)[C@@H]1c1ccccc1Cl	8743036	ZTTIPLVGMQIOMD-NRFANRHFSA-N	429.372	6.212	50	50	IKGA	
Cc1ccc([C@@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c(C)c1	2846500	LBLRGXMZUIFOMP-JOCHJYFZSA-N	437.465	5.627	50	50	IKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1O)c1ccc(Cl)cc1	2530421	HGFDOXGYGINDIZ-JFLMPSFJSA-N	444.874	5.182	50	50	IKGA	
CCOc1ccc(/C(CC)=N/NC(=O)c2cc(-c3ccc4c5c(cccc35)CC4)n[nH]2)cc1	5296770	ONTYHOIEQACORG-WEMUOSSPSA-N	438.531	5.271	50	50	IKGA	
C=C[C@@]1(OCc2ccccc2)[C@@H](CCO[Si](C)(C)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]21	169835285	VYFXOMVVSAUATH-OOICKAIWSA-N	434.649	5.416	50	50	IKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)c1ccc(F)cc1	2532254	ZFFDRNZDIPDZDJ-RWPZCVJISA-N	446.865	5.615	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)NC(SCc1ccccc1)=C(C#N)[C@@H]2c1ccc(Cl)cc1	8442462	RFKWXCHJPKUYSK-QFIPXVFZSA-N	434.992	6.339	50	50	IKGA	
Cc1cc(COc2ccc(Cl)cc2C)c(C)c([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)c1	17099298	WHQQAKYQKBJETQ-QFIPXVFZSA-N	434.927	5.094	50	50	IKGA	
C[C@H](CCO)CNC(=O)Nc1cc(Br)ccc1CO[Si](C)(C)C(C)(C)C	253426161	YHFPULRZZNQPRN-CQSZACIVSA-N	445.474	5.111	50	50	IKGA	
Cc1cc([C@@H]2C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)c(C)s1	2520972	MZNAVRBDLNXEIV-OAQYLSRUSA-N	437.996	5.959	50	50	IKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cc2ccccc2nc1Cl	4210329	AYZXLTOQNNQVLZ-DCMOEJRUSA-N	429.907	5.473	50	50	IKGA	
N#C/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1nn(-c2ccccc2)c(N)c1C#N	12377084	FOMNDTUFFILDJG-XNTDXEJSSA-N	446.297	5.957	50	50	IKGA	
CCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3ccc4ccccc4c3)o2)cc1	22130577	RCFHASXDSSTBLE-JWGURIENSA-N	436.467	5.822	50	50	IKGA	
CCSc1sccc1[C@@H]1C(C#N)=C(N)N(c2cccc(Cl)c2)C2=C1C(=O)CCC2	2520955	OUIWAKOLMAODDN-LJQANCHMSA-N	442.009	5.818	50	50	IKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1cccs1	4209586	ZASXLZFDDNEHLG-FSJBWODESA-N	440.933	5.599	50	50	IKGA	
COC(=O)/C(C#N)=C\c1cc(Br)ccc1OCc1c(Cl)cccc1Cl	19633096	CAYNAJWTYITITQ-GHXNOFRVSA-N	441.108	5.415	50	50	IKGA	
C[Si](C)(CC[C@@H]1C[C@H]2C=C[C@H]1C2)O[Si](C)(C)O[Si](C)(C)CC[C@H]1C[C@H]2C=C[C@H]1C2	170156496	OJLPCKNKLYMMBA-FOZARLDVSA-N	448.872	7.336	50	50	IKGA	
CCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc(C)c(C)c3)o2)cc1	953017031	ISXOTABXHCFJJQ-RCCKNPSSSA-N	428.488	5.676	50	50	IKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)C(C#N)=C(SCc2ccccc2)N1	755157	XQIKBTAZENRDFI-HSZRJFAPSA-N	443.597	6.016	50	50	IKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)c(OC)c1	100647830	PYQWGJULRHTHJC-SGWCAAJKSA-N	438.612	6.645	50	50	IKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](C[C@H](C#N)[C@@H](O)[C@@]24OC(C)(C)O[C@@H]14)[C@H]3O[Si](C)(C)C(C)(C)C	216491492	FCDIMKRBUXFVGS-WLHRNOONSA-N	449.708	5.388	50	50	IKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](Br)CC[C@]4(C)[C@@H]3CC[C@@]12C	256450547	WDRGNJZPWVRVSN-IQJYFGLXSA-N	449.561	8.791	50	50	IKGA	
Cc1ccccc1[C@@H]1CC(=O)NC(SCC(=O)Nc2ccc(Cl)c(Cl)c2)=C1C#N	1136870	ABYKJWHKNRVATC-HNNXBMFYSA-N	446.359	5.012	50	50	IKGA	
Cc1cccc2cc(/C=C(\C#N)c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c(Cl)nc12	16511621	VXRJEZJYZLJHMF-LICLKQGHSA-N	432.892	6.293	50	50	IKGA	
N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccc(-c3ccc(Br)cc3)o2)[C@@H]2CCCC=C12	2759380	IFLRSSHWMOJWAA-UTKZUKDTSA-N	445.320	5.303	50	50	IKGA	
CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCCBr	1857777312	SSNSFVDSDHPGAU-UHFFFAOYSA-N	447.542	8.745	50	50	IKGA	
COc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)[C@@H]1COc2ccccc2O1	943573	UJGYSWQBRBNTIA-VHFIJRQBSA-N	447.874	5.158	50	50	IKGA	biogenic,in-vitro
CCOc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1	1195523	FJWWTTQWFDEOBZ-XNTDXEJSSA-N	427.287	6.198	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)c(Cl)c2)=C(C#N)[C@@H]1c1ccco1	96901825	PXVXJVUJKFZWSP-HXUWFJFHSA-N	447.343	5.487	50	50	IKGA	aggregator
Cc1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3ccc(F)cc3)o2)c(Br)c1	15684548	PIAHTWUAKGZDDE-KAMYIIQDSA-N	425.257	5.702	50	50	IKGA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@H]3c2ccc(Cl)c(Cl)c2)cc1	19760887	BXWXXRVWBUATGI-QMHKHESXSA-N	439.342	5.887	50	50	IKGA	
N#CC1=C(N)OC2=C(CCC/C2=C\c2c(F)cccc2Cl)[C@@H]1c1c(F)cccc1Cl	2111565	AGCYINWGHUZKCZ-XETPZZHUSA-N	445.296	6.601	50	50	IKGA	
O=C(N/N=C/c1ccccc1)c1cc(-c2cccc(OCc3ccccc3Cl)c2)[nH]n1	9331726	HEUBVNAZUQSCAI-CVKSISIWSA-N	430.895	5.073	50	50	IKGA	
Cc1cc([C@H]2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)c(C)s1	9981318	MWYUYZQHSSAXEM-NRFANRHFSA-N	437.996	5.959	50	50	IKGA	
Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\c1c[nH]nc1-c1ccc(Br)cc1	19634854	PQNGTSVGWKNNBG-ZROIWOOFSA-N	441.716	5.347	50	50	IKGA	
COc1cc(/C=N/NC(=O)[C@@H]2[C@H]3CCCC[C@@]32C)ccc1OCc1ccc(Cl)cc1	226694642	VNVRFPXLYOJIOI-XZILLYEOSA-N	426.944	5.204	50	50	IKGA	
CCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1OC	9427468	KUTWHBUURAILBJ-XDHOZWIPSA-N	433.533	5.548	50	50	IKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3cc(Cl)cc(Cl)c3O)cc2)cc1	225440110	YQLKUWQGMCZPDE-BRJLIKDPSA-N	429.303	5.350	50	50	IKGA	
COc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2nc(O)c3ccccc3n2)c1	26779627	LXIQIGLDNXJBJN-RGEXLXHISA-N	445.482	5.261	50	50	IKGA	
Cc1ccc(S(=O)(=O)/C(C#N)=C/c2ccccc2OCc2c(F)cccc2Cl)cc1	936808	QFORFJBMIMHHTL-CPNJWEJPSA-N	441.911	5.705	50	50	IKGA	
O=C(N/N=C/c1cc(Br)ccc1F)c1cc(-c2ccccc2)nc2ccccc12	2240273	BVMZBZXGTQZIGA-VULFUBBASA-N	448.295	5.567	50	50	IKGA	
Cc1cc([C@@H]2C(C#N)=C(N)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)CCC3)c(C)s1	9981399	DXZPSJPFABXHRD-HXUWFJFHSA-N	444.387	5.977	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccnc1)C(N)=C(C#N)[C@H]2c1ccc(C(F)(F)F)cc1	667643	ITGZPDPAGHNYOF-HXUWFJFHSA-N	438.453	5.041	50	50	IKGA	
BrC[C@@H](Br)c1cccc([C@@H](Br)CBr)c1	68563768	BTMPLMJADSPMBB-AOOOYVTPSA-N	449.806	5.348	50	50	IKGA	biogenic
O=C(N/N=C/c1c2ccccc2cc2ccccc12)C(=O)Nc1ccc(Cl)c(Cl)c1	2518473	WPVWYXFTDOHMTM-LGJNPRDNSA-N	436.298	5.389	50	50	IKGA	
C/C(=N\NC(=O)c1csc2ccccc12)c1cccc(NC(=O)c2cccc(F)c2)c1	8454252	GEDCOFQOWOFPIH-JFLMPSFJSA-N	431.492	5.447	50	50	IKGA	
Cc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(Cl)cc3[N+](=O)[O-])C3=C2C(=O)CCC3)c(C)c1	13916719	GOGRHYSUEHWLBQ-QFIPXVFZSA-N	448.910	5.170	50	50	IKGA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@@H]3c2ccc(Cl)c(Cl)c2)cc1	19760884	BXWXXRVWBUATGI-MWTRTKDXSA-N	439.342	5.887	50	50	IKGA	
COc1ccc(-c2cc(C(=O)N/N=C(\C)c3cccs3)c3ccccc3n2)c(OC)c1	8454715	SEIZOWLXHQXMPW-CVKSISIWSA-N	431.517	5.135	50	50	IKGA	
Cc1ccc(/C=N\NC(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1	37246214	OUOAMHMVIIDIFA-VYYCAZPPSA-N	440.425	5.422	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O	102316270	DKMKGWSNKATZEJ-NHFJDJAPSA-N	426.601	6.724	50	50	IKGA	
COc1ccccc1COc1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	636776	SQKFFTCPLXKPSB-VWLOTQADSA-N	428.532	5.402	50	50	IKGA	
C[C@@H]1O[C@@]2(CCCC2=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	169833976	UOLHMXJIHGVTNI-SXKCCIOGSA-N	428.762	6.068	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@@]5(C)C3=CC[C@]12C)OO4	257348469	FWPYIYVSYQRISA-DZQKUWJJSA-N	426.641	6.394	50	50	IKGA	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2332918493	VXOZCESVZIRHCJ-HLKKLDERSA-N	428.657	6.474	50	50	IKGA	
Cc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1	3095200	HRYRPVVPDHFCPT-VULFUBBASA-N	448.931	5.846	50	50	IKGA	
CC(C)(C)C1CCC(=NNC(=O)c2cc(Br)cc(Br)c2N)CC1	4231491	VATLMLNDTBVCDN-UHFFFAOYSA-N	445.199	5.116	50	50	IKGA	
Cc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Cl)cc3[N+](=O)[O-])C3=C2C(=O)CCC3)c(C)c1	13916717	GOGRHYSUEHWLBQ-JOCHJYFZSA-N	448.910	5.170	50	50	IKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)[C@H](C)Oc3cccc4ccccc34)cc2)cc1	4326669	PXRAGEVACWRTHO-DFVFNMDZSA-N	438.527	5.645	50	50	IKGA	
N#C/C(=C\c1cc(Cl)ccc1OCc1c(F)cccc1Cl)c1nc2ccccc2[nH]1	15658938	BOUWIMRKXLJRDP-XNTDXEJSSA-N	438.289	6.652	50	50	IKGA	
COc1ccc(/C=C(\C#N)c2nc3ccccc3n2Cc2c(C)ccc3ccccc23)cc1	15658993	GMJOLKKVBWHLPO-HAVVHWLPSA-N	429.523	6.619	50	50	IKGA	
C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl	245226937	SVEQCENMDYZVBX-GWJWVUNLSA-N	431.363	5.849	50	50	IKGA	
Cc1cc([C@H]2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)c(C)s1	2501754	ZGUHRECUDWJUSP-FQEVSTJZSA-N	443.494	5.689	50	50	IKGA	
Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O2	841922	LFTHYWSBNIPTKW-GOSISDBHSA-N	431.710	5.359	50	50	IKGA	
O=C(N/N=C/c1ccccc1)c1cc(-c2ccccc2OCc2cccc3ccccc23)n[nH]1	4527982	JDXDRENCXAYJAR-RDRPBHBLSA-N	446.510	5.573	50	50	IKGA	
c1ccc(P(c2ccccc2)c2cccc(P(c3ccccc3)c3ccccc3)c2)cc1	43242230	FPTBDONGKDQGOT-UHFFFAOYSA-N	446.470	5.203	50	50	IKGA	
N#C/C(=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)C(=O)Nc1ccc(Cl)cc1	1195619	LULAAILGDOUCQN-UKTHLTGXSA-N	428.231	5.707	50	50	IKGA	
Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NNC(=O)Nc3ccc(F)cc3F)cc12	2853700	CMAMEJGTQZNAOO-UHFFFAOYSA-N	448.473	5.051	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104251205	OMTKWXAWTTZKLJ-UHFFFAOYSA-N	436.553	6.427	50	50	IKGA	
Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)[C@H](Sc1ccccc1)c1ccccc1	19632352	SJTKZPWRMPYZGC-RPUKTSEFSA-N	440.572	5.473	50	50	IKGA	
CCOC(=O)/C(C#N)=C1\CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	1857525164	VNWWMZKAASJVJP-SJVRZHLYSA-N	425.569	5.264	50	50	IKGA	
CCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1	2520093	YORNWWNALSXAOC-WGOQTCKBSA-N	436.895	5.112	50	50	IKGA	
CCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	102291050	QMFHJYFPINUATL-WGOQTCKBSA-N	449.378	6.413	50	50	IKGA	
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1ccccc1Br	2530492	MCBCAYWAZRMWPV-ZMOGYAJESA-N	443.728	5.445	50	50	IKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3cccc(O)c3)[nH]n2)cc1	102302979	UMDHJWLCRWNWQY-NLRVBDNBSA-N	434.540	5.286	50	50	IKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)c(Cl)c1	2584683	OSKFFRLAIZMLMK-BRJLIKDPSA-N	447.705	5.630	50	50	IKGA	
C[C@H](NC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1)c1ccccc1	17097225	MUOLMXSAKOKFLH-JPOGYNCRSA-N	430.891	5.344	50	50	IKGA	
Cc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1	2521104	BVQBQHUFGHMNMD-DHRITJCHSA-N	427.287	5.285	50	50	IKGA	
CC(C)(C)OC(=O)Nc1ccc(N2CC[C@H](CO[Si](C)(C)C(C)(C)C)C2)nc1F	169794018	RTVWDCOOJGQFTE-HNNXBMFYSA-N	425.621	5.416	50	50	IKGA	in-vitro
CC(C)c1ccccc1NC(=O)COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1	9187160	NFFIRRKKHJIYJA-HMMYKYKNSA-N	436.515	5.768	50	50	IKGA	
CCOc1cc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)ccc1OCc1cccc(F)c1	9934909	CNBSUGHAKDOSJH-NDENLUEZSA-N	427.479	6.052	50	50	IKGA	
CCCNC(=O)/C(C#N)=C/c1ccc(OCc2cccc(C(F)(F)F)c2)c(OCC)c1	17097895	PWLVQPHARXUUME-WOJGMQOQSA-N	432.442	5.116	50	50	IKGA	
O=C(COc1ccc(Cl)cc1)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	2584820	LODICVXKULJWRH-DHRITJCHSA-N	429.303	5.102	50	50	IKGA	
O=C(c1ccc(Cl)cc1)[C@@H](Br)[C@H](Br)c1ccc(Cl)cc1	2808445	FYTWWVJXGNOFGW-KGLIPLIRSA-N	436.958	6.076	50	50	IKGA	
C[C@@H](C[C@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1	2522712	CTYPJIUQROQJBG-DQEYMECFSA-N	440.507	6.419	50	50	IKGA	in-vitro
C/C(=N\NC(=O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1)c1cccc2ccccc12	5353909	CTCMIRYIONFJSS-STBIYBPSSA-N	430.511	5.636	50	50	IKGA	
C/C(=N\NC(=O)Cc1cccc2ccccc12)c1cccc(NC(=O)c2cccs2)c1	17095490	PCPMINDGTXXEFT-WPWMEQJKSA-N	427.529	5.237	50	50	IKGA	
C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@@]2(C#N)O[Si](C)(C)C	252694927	RWJNBTHURCCYMN-ZKMZPGKCSA-N	429.677	5.806	50	50	IKGA	biogenic
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)cc1	2543129	KMASIDBAMVFAGE-OVVQPSECSA-N	430.504	5.157	50	50	IKGA	
CCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1	32679275	LLMTXLXTKZPTFK-MOSHPQCFSA-N	441.892	5.115	50	50	IKGA	
O=C(N/N=C/c1cccc(Br)c1)c1ccccc1OCc1ccc(Cl)cc1	4365486	ZLWMNXHDDGHCFC-ZMOGYAJESA-N	443.728	5.445	50	50	IKGA	
C/C(=N/NC(=O)c1sc2ccccc2c1Cl)c1ccc(NC(=O)c2ccncc2)cc1	19648214	MHJIYNUPGOCLIF-VYYCAZPPSA-N	448.935	5.356	50	50	IKGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	19911906	DJDIETHSJIZVBC-AFUMVMLFSA-N	430.851	5.227	50	50	IKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(-c2ccc(Br)cc2)o1	2899076	ODJIAJGNBFJYRJ-MFKUBSTISA-N	433.305	5.555	50	50	IKGA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCBr	95671133	AJIHCPVPJZKWAJ-UHFFFAOYSA-N	426.998	5.510	50	50	IKGA	in-vitro
O=C(N/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1cc(-c2ccccc2)n[nH]1	1205821	UCFCFLQEQNNIEZ-WYMPLXKRSA-N	425.275	5.407	50	50	IKGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(COc2cccc3ccccc23)cc1	2100757	PSMBLSMABNAFSN-WGOQTCKBSA-N	425.444	5.091	50	50	IKGA	
CCOC(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100855418	AMXIJYKPMJBWHJ-UHFFFAOYSA-O	445.306	5.331	50	50	IKGA	
COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)cc1	1188258	PCTIRNIOFPUCLD-BOPFTXTBSA-N	440.330	5.955	50	50	IKGA	
CCOc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc(Br)c1OC(C)=O	16361651	MLXVSIDPSFMMIL-RIYZIHGNSA-N	443.322	5.447	50	50	IKGA	
CCc1ccc(C(=O)CSC2=C(C#N)[C@H](c3sccc3C)C(C(C)=O)=C(C)N2)cc1	1199118	ZZMSRQAIWLYJBQ-QFIPXVFZSA-N	436.602	5.520	50	50	IKGA	
N#CC1=C(N)N(c2sc3c(c2C#N)CCCCC3)C2=C(C(=O)CCC2)[C@H]1c1ccsc1	2188839	KATNSBAPMOGBRR-NRFANRHFSA-N	446.601	5.255	50	50	IKGA	
C/C(=N\NC(=O)c1cccc2ccccc12)c1ccc(NC(=O)c2ccccc2F)cc1	12649003	LDMUTCKUTRWAOW-STBIYBPSSA-N	425.463	5.385	50	50	IKGA	
CC(C)(C)C(=O)Nc1ccc(CN2CC[C@@H](CO[Si](C)(C)C(C)(C)C)C2)nc1Cl	169794120	WJGLSNQVINZTRA-MRXNPFEDSA-N	440.104	5.563	50	50	IKGA	in-vitro
CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	643837	OZKKZZKSCNIQAX-XMMPIXPASA-N	444.531	5.115	50	50	IKGA	
CSc1sc(C)cc1[C@H]1C(C#N)=C(N)N(c2ccccc2F)C2=C1C(=O)CCC2	2501782	HIXOEWBIJQUSQS-IBGZPJMESA-N	425.554	5.222	50	50	IKGA	
O=C(CCCCl)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1	3191934	RNHCBDMPEWVBPJ-UHFFFAOYSA-N	426.774	5.529	50	50	IKGA	
CC1=C(C#N)[C@H](c2ccc(-c3ccccc3C(F)(F)F)o2)C2=C(CC(C)(C)CC2=O)N1	1037109	MPTONKKFDZVOQG-OAQYLSRUSA-N	426.438	6.093	50	50	IKGA	
Cc1cccc(N2C3=C(C(=O)CCC3)[C@@H](c3ccc4c(c3)OCO4)C(C#N)=C2n2cccc2)c1	1432007	UXSBMNWEVVWTQU-SANMLTNESA-N	449.510	5.529	50	50	IKGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3cc(Br)c(O)c(Br)c3)nc2c1	8439208	HIRJMXWOSAUHGW-VZUCSPMQSA-N	433.103	5.166	50	50	IKGA	
O=C(OCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	68569595	YXSQWUFZEZNIKA-UHFFFAOYSA-N	439.515	5.618	50	50	IKGA	biogenic
Cc1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)s1	2846515	QEFJNNZVHCPQRP-LJQANCHMSA-N	429.467	5.380	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1c(F)cccc1F)C(N)=C(C#N)[C@@H]2c1cccc(Cl)c1	719771	VTKYHTUHVWMKSC-FQEVSTJZSA-N	439.893	5.559	50	50	IKGA	
Cc1ccc(N2C(N)=C(C#N)[C@@H](c3cccc([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)cc1C	1075473	DKYSVKYMUVNFCL-HSZRJFAPSA-N	442.519	5.153	50	50	IKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4210724	QLEBTCNFXQKVAV-OGLMXYFKSA-N	442.902	5.405	50	50	IKGA	
CCc1noc([C@@H](C)N2CCN(Cc3ccc(CO[Si](C)(C)C(C)(C)C)cc3)CC2)n1	170616846	LSXCNVHORFJSNA-LJQANCHMSA-N	444.696	5.033	50	50	IKGA	
O=C(CSC1c2ccccc2-c2ccccc21)N/N=C/c1ccccc1Br	2969135	YTIDALSXTIASDU-ZMOGYAJESA-N	437.362	5.402	50	50	IKGA	
C/C(=N\NC(=O)CSc1nnc(SCc2ccccc2)s1)c1ccc(Cl)cc1	13581696	RATIJNOGIZIZSN-FYJGNVAPSA-N	449.026	5.116	50	50	IKGA	
CSc1ccc(NC(=O)[C@H](Br)[C@@H](Br)c2ccccc2)cc1	1751362	IJOUVZZRLWFRLT-LSDHHAIUSA-N	429.177	5.247	50	50	IKGA	
CC(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1	3375602	KEUVZTBJGQJHJV-LQKURTRISA-N	427.935	6.443	50	50	IKGA	
CC(/C=N/NC(=O)c1cc(-c2ccccc2OCc2ccccc2)n[nH]1)=C\c1ccccc1	9375268	RAPWEOZRBMEBPN-FHUHYOMBSA-N	436.515	5.475	50	50	IKGA	
CCOC(=O)c1c(N/C=C(\C#N)c2nc(-c3cccs3)cs2)sc2c1CCC2	13153239	FTMJAIKXFLAEFM-ZRDIBKRKSA-N	427.576	5.575	50	50	IKGA	
N#C/C(=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1ccc(Cl)cc1	15685767	GIPZHNBTYMJMNM-AQTBWJFISA-N	429.882	6.028	50	50	IKGA	
CN(Cc1ccccc1)N1C(=O)[C@@](CCCBr)(c2ccccc2)c2ccccc21	71767546	UGVTXTLFGBJFIR-VWLOTQADSA-N	449.392	5.541	50	50	IKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccc2c(c1)OCO2	4261208	VOUSPEGAEIKDFU-CCVNUDIWSA-N	442.446	5.051	50	50	IKGA	
O=C(N/N=C/C=C/c1ccccc1)c1cc(-c2ccc(OCCc3ccccc3)cc2)n[nH]1	4527995	RMDFUIFFTDAOIL-KAAHXWECSA-N	436.515	5.127	50	50	IKGA	
N#C/C(=C\c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1)c1nc2ccccc2[nH]1	16447718	DQFVZSIYHYIOKH-FMIVXFBMSA-N	435.237	5.558	50	50	IKGA	
O=C1C=CC=C/C1=C/C=C1\C=CN(CCCCI)c2ccccc21	334157399	NJIYASCKLWWTHY-HMQSQOOHSA-N	429.301	5.240	50	50	IKGA	
Cc1cccc(C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)c1	2530401	SFTFURUAGHDDLD-LQKURTRISA-N	442.902	5.785	50	50	IKGA	
CCCOc1ccc(Cl)cc1/C=C(\C#N)C(=O)Nc1sccc1C(=O)OC(C)C	17098236	GOVUEROPCWDDRA-XNTDXEJSSA-N	432.929	5.301	50	50	IKGA	
N#C/C(=C/c1cccn1Cc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2c(c1)OCO2	19631121	LMWIDVAQUMBCRI-NVNXTCNLSA-N	440.286	5.118	50	50	IKGA	
C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@H](Cl)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C	257350030	UDTZSJGXTVVSNB-DPAQCSEKSA-N	433.076	6.960	50	50	IKGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@H]1c1ccc(OCc2ccccc2F)cc1	718494	NGVBLKFKZVDHLF-FQEVSTJZSA-N	444.491	5.074	50	50	IKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	4327567	MBLMRBVTGQOIFG-HEOQCTJZSA-N	443.330	5.490	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(OCc3ccc(C)cc3)cc2)n[nH]1)c1cccs1	1468853	GFDJKFJAQRKHFT-KOEQRZSOSA-N	430.533	5.180	50	50	IKGA	
CCSC1=C(C#N)[C@@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2OC)=C(C)N1	841849	KDYDOFDGQAYYHG-OAQYLSRUSA-N	439.968	5.436	50	50	IKGA	
CCN(CC)c1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	853794	MCHNALAQIYTEHD-JIPXPUAJSA-N	441.575	5.427	50	50	IKGA	
Cc1ccc(C(C)C)c(OCc2ccc(C(=O)NNC(=S)Nc3cccc(F)c3)o2)c1	19634155	SJKPOMMIMJQTEF-UHFFFAOYSA-N	441.528	5.061	50	50	IKGA	
O=C(Cc1ccccc1)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4209754	YXDXZKNDAHIHTE-CVKSISIWSA-N	448.931	5.467	50	50	IKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1cc2ccccc2o1	4282189	LZQNNJYNMLSSPT-MUFRIFMGSA-N	438.458	6.068	50	50	IKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccccc1C(F)(F)F	102295374	QCVNHHWUGBWZAB-JVWAILMASA-N	427.511	5.193	50	50	IKGA	
C/C(=N\NC(=O)COc1c(C)cc(Br)cc1C)c1ccc2ccccc2c1	230141412	WBDVXWWGZSLVHK-LFVJCYFKSA-N	425.326	5.138	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OC)cc2)ccc1OCc1ccc(Cl)cc1	2056551	UOZJNLFUHSSBDN-CVKSISIWSA-N	438.911	5.090	50	50	IKGA	
COc1ccc(/C(C)=N/NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1Br	12380314	ICKRSGAWAVXORA-KIHMUJGBSA-N	441.778	5.132	50	50	IKGA	
CCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(O)cc3)c3cc(C)ccc3n2)cc1	19629741	VZWPLPGIKLFZNA-RDRPBHBLSA-N	439.515	5.469	50	50	IKGA	
C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)C(F)(F)F)cc1	19643322	MRUWHCVJZXCMRO-MKGRRCRYSA-N	445.485	5.129	50	50	IKGA	
CCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)ccc1OCc1cccc(OC)c1	2852504	QYOYOWKGZYWWLC-HZHRSRAPSA-N	449.528	5.011	50	50	IKGA	
CCCc1cc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2ccc(C)cc2)cs1	17095215	UJWWEJSQFVDJPU-DHRITJCHSA-N	426.969	6.005	50	50	IKGA	
COc1cccc(SC(Sc2cccc(OC)c2)=C(C#N)NC(=O)c2ccccc2)c1	334161550	BYNUBPXESLNULK-UHFFFAOYSA-N	448.569	5.711	50	50	IKGA	
CCSc1sccc1[C@@H]1C(C#N)=C(N)N(c2ccccc2F)C2=C1C(=O)CCC2	2480061	ZJJMUIKQAWONKK-LJQANCHMSA-N	425.554	5.304	50	50	IKGA	
CCSc1ccsc1[C@@H]1C(C#N)=C(N)N(c2cccc(C)c2)C2=C1C(=O)CC(C)(C)C2	2910566	FDIGEBVZZSFBKC-OAQYLSRUSA-N	449.645	6.109	50	50	IKGA	
N#C/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1ccc2c(c1)OCO2	7000391	GSUDNMAMCBQDAO-QPEQYQDCSA-N	439.221	5.410	50	50	IKGA	
COc1ccc2cc(/C=C(\C#N)c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c(Cl)nc2c1	13602757	GKIFSIPEHSFLEC-CXUHLZMHSA-N	448.891	5.993	50	50	IKGA	
COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H](c1ccccc1)[C@H]2Br	257347219	AILISRZHYYKIJG-DJBIQUGXSA-N	446.983	5.194	50	50	IKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccccc1Cl	2553695	WQSICWVRYYGKPK-BRJLIKDPSA-N	447.705	5.630	50	50	IKGA	
O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1	3146190	WHGVTJBGWCLTJP-IPPBACCNSA-N	437.421	5.681	50	50	IKGA	
Cc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccc(Cl)cc4)cc3)n[nH]2)cc1	9374784	XPQVECKJLCGKJD-JFLMPSFJSA-N	444.922	5.381	50	50	IKGA	
N#CC1=C(SCc2ccccc2)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1Cl	13174170	TZFPNNWWJPBJGF-FQEVSTJZSA-N	441.383	6.356	50	50	IKGA	
N#C/C(=C\c1cccn1Cc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1[N+](=O)[O-]	19633170	AWYCZVSNNNZUJN-XNTDXEJSSA-N	441.274	5.297	50	50	IKGA	
C=C1C[C@H]2CCCC[C@@]3(C[C@@H](C)[C@@H]4OC(C)(C)O[C@@]43[C@@H]1O)[C@H]2O[Si](C)(C)C(C)(C)C	169831118	MNYIPKPYTRTOGC-WORVOUJGSA-N	436.709	5.804	50	50	IKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2C)cc1	102303284	QNBCCFCRQNSLAD-SGWCAAJKSA-N	436.596	6.585	50	50	IKGA	
Cc1ccc(NC(=O)Cn2cc(/C=C(/C#N)c3ccc(Cl)cc3)c3ccccc32)cc1	16319649	MQJSCTQKQGURKS-ZHZULCJRSA-N	425.919	6.306	50	50	IKGA	
CC(C)Cn1c([C@@H]2CCCN2C(=O)CCCC[C@H]2CCSS2)nc2ccccc21	217790519	PEQRMQDFESMRMZ-RXVVDRJESA-N	431.671	6.070	50	50	IKGA	biogenic
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)Cl)CC[C@]4(C)[C@H]3CC[C@@]21C	253528243	QNEPTKZEXBPDLF-QFQZGRCLSA-N	449.119	8.772	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[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@@]21C	1857795464	YMHFKAGSCRHVTB-HLPQRTIYSA-N	433.120	7.916	50	50	IKGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1	8968967	KKJPDKZMPYERFT-BHGWPJFGSA-N	425.275	5.006	50	50	IKGA	
CCCCCCCn1c(=O)c(C(=O)N/N=C/c2cccc(Cl)c2)c(O)c2ccccc21	100730637	XWCKPUNOVQOTJV-WGOQTCKBSA-N	439.943	5.095	50	50	IKGA	
COc1ccc(NC(=O)[C@H](Br)[C@H](Br)c2ccccc2)c(Cl)c1	1741351	RIQSGULHABKVPW-HUUCEWRRSA-N	447.554	5.187	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(CC(C)C)cc2)n[nH]1)c1ccc(-c2ccccc2)cc1	9374790	ACBXJNRMUPHCJE-ZTKZIYFRSA-N	436.559	6.096	50	50	IKGA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@@H]3c2ccc(Cl)c(Cl)c2)cc1	19760881	BXWXXRVWBUATGI-HJPURHCSSA-N	439.342	5.887	50	50	IKGA	
CC(C)c1cccc(C(C)C)c1N1CCN(c2c(C(C)C)cccc2C(C)C)P1Cl	100232829	GOXQIZBBMCFUBH-UHFFFAOYSA-N	445.031	8.973	50	50	IKGA	
C/C(=N\NC(=O)c1ccncc1)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	253499453	HIMZXVKKQBAUQS-DLDDPYJVSA-N	435.612	5.127	50	50	IKGA	biogenic
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)[C@@H]1c1ccccc1Cl	1199382	NAZAJQSOKFLKGK-QHCPKHFHSA-N	436.964	5.550	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)NNc1c(Cl)cc(Cl)cc1Cl	101016435	JQKGEBIXWKHNCR-UHFFFAOYSA-N	449.894	8.571	50	50	IKGA	
BrC[C@@H](Br)c1cccc([C@H](Br)CBr)c1	2147162	BTMPLMJADSPMBB-NXEZZACHSA-N	449.806	5.348	50	50	IKGA	biogenic
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(Cl)c1Cl	102287822	IBGJVNDKMBGAFV-LGUFXXKBSA-N	427.460	7.925	50	50	IKGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/c2cccc(Cl)c2Cl)[nH]n1	945740	AEJSKDMLWMWXEY-BRJLIKDPSA-N	439.302	5.309	50	50	IKGA	
Cc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1	13205745	OLWVHNICOQYETI-VULFUBBASA-N	448.979	5.289	50	50	IKGA	
N#C/C(=C\c1ccc(COc2ccccc2Cl)o1)C(=O)Nc1cccc(C(F)(F)F)c1	19645350	HTSUMTPEEQBSDE-GXDHUFHOSA-N	446.812	6.076	50	50	IKGA	
CC(C)(C)[Si](C)(C)OCCC[C@@]1(O)C[C@H](COCc2ccccc2)C[C@]2(CCCO2)C1	169835684	FLHSZWOWDZYQDN-SKBVVQJISA-N	448.720	6.086	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2oc3ccccc3c2C)cc(Br)c1OCC	19642787	AMLDUVXYHZMWPV-FSJBWODESA-N	445.313	5.065	50	50	IKGA	
O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(-c2ccccc2F)o1)c1ccccc1	334160403	DBTIDFDFTBOZFM-JVWAILMASA-N	427.435	5.102	50	50	IKGA	
COc1ccc(NC(=O)/C(C#N)=C/c2ccc(OC)c(CSCc3ccco3)c2)cc1	17098937	XFMWNWPIOHYVLQ-LDADJPATSA-N	434.517	5.276	50	50	IKGA	
CC[C@@H](/C=C\[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)C(C)C	257355831	CWRKLTLDSODKIL-HBJCEOFQSA-N	431.148	9.047	50	50	IKGA	
CN(C)N1C(N)=C(C#N)[C@@H](c2ccc(C(C)(C)C)s2)C2=C1C[C@@H](c1ccccc1)CC2=O	1445983	ZFCIEOOQKODBSX-HXOBKFHXSA-N	446.620	5.016	50	50	IKGA	
CCOc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)c3cc(C)ccc3n2)cc1	19647400	BLADWYLXIIHPPK-OCSSWDANSA-N	448.526	5.854	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)NNC(=S)Nc1ccccc1	100815698	IZNNLXVKQCSITK-UHFFFAOYSA-N	433.706	7.266	50	50	IKGA	
CCc1ccc([C@H]2C(C#N)=C(N)N(c3cccc(Cl)c3Cl)C3=C2C(=O)CCC3)s1	1108585	BYICYLZTRPGYEU-LJQANCHMSA-N	444.387	5.922	50	50	IKGA	
O=C(Oc1ccccc1/C=N/NC(=O)c1cc2ccccc2cc1O)c1ccc(Cl)cc1	2553697	AVCHKEGJIKWHJH-JFLMPSFJSA-N	444.874	5.182	50	50	IKGA	
CCc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccc(C)cc4)cc3)n[nH]2)cc1	9374796	OBUQZADHTMPPKG-OGLMXYFKSA-N	438.531	5.290	50	50	IKGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c1	2585020	YZLUOYCWQHXZGK-DHRITJCHSA-N	427.287	5.285	50	50	IKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)cc2)cc1	4327355	IWDIUQXTFDRITI-MTDXEUNCSA-N	446.547	5.282	50	50	IKGA	
CC[C@H](C)Oc1c(Br)cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1OC	16319760	ISNZCPSACXKZIO-LWLPBDFMSA-N	431.286	5.607	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2cccc3ccccc23)n[nH]1)c1ccc(Br)cc1	5297618	GLBCASRLWWZJOE-ZVHZXABRSA-N	433.309	5.146	50	50	IKGA	
C/C(=N\NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1	12343087	MIKWVJCLLDPICR-KAUHDDEISA-N	430.551	6.200	50	50	IKGA	
COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1OC	3254932	NYJHKNLQOHTXAB-JFLMPSFJSA-N	445.906	5.336	50	50	IKGA	
CC1(C)[C@H]2C(c3ccccc3)=C(Br)[C@H]([C@@H]1c1ccccc1)[C@@H]2Br	104280685	JWRUYWPCMHKSQC-JPLJXNOCSA-N	432.199	6.626	50	50	IKGA	
O=C(/C=C/c1ccc(OCCCCCCBr)cc1)c1ccc2c(c1)OCCO2	1848443996	BAHXCFONLFAIAA-YRNVUSSQSA-N	445.353	5.688	50	50	IKGA	
N#C/C(=C(/S)Nc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101132105	HIQDQBOWTNDDAK-RQZHXJHFSA-O	437.528	5.715	50	50	IKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	2530499	RKHCGFIKVFAOMV-JVWAILMASA-N	434.923	5.177	50	50	IKGA	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1	5353819	BRZOWNMTJXYYLE-GZIVZEMBSA-N	428.106	5.454	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]n1)c1ccccc1	9015185	QKNATEXAUNUBBA-WPWMEQJKSA-N	444.922	5.463	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)[C@@H]2c1ccc(Br)cc1	713307	VYEMUTBWOSTYJY-NRFANRHFSA-N	448.364	5.390	50	50	IKGA	
CC(C)c1ccc(C(=O)N/N=C(/CC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)cc1	17098867	PVFVXKYCWSYXPF-RRAHZORUSA-N	434.502	5.634	50	50	IKGA	
CCc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)s1	2807558	WCRPWBOEBSMPJT-CVKSISIWSA-N	445.544	5.307	50	50	IKGA	
O=C(Cl)c1cc(-c2cccc(Br)c2)nc2ccc(Br)cc12	40451293	JZPFANCHOCEWSG-UHFFFAOYSA-N	425.507	5.806	50	50	IKGA	
COc1cc(/C=N/NC(=O)c2cccc(Cl)c2)ccc1OCc1ccc(Cl)cc1	2597257	SHAWTXJZLYVOHX-DHRITJCHSA-N	429.303	5.345	50	50	IKGA	
C[C@@H](c1ccc(Br)cc1)N1CCN(CCO[Si](C)(C)C(C)(C)C)CC1	230555629	IGYBCKFLXMAHLG-KRWDZBQOSA-N	427.503	5.150	50	50	IKGA	
CCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2sc(CCC)cc2C(=O)OC)cc1	19632192	BPAAVKGFAVTLAW-NBVRZTHBSA-N	440.565	5.602	50	50	IKGA	
C=CCOc1ccc([C@@H]2C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CCC3)cc1	2801510	RETBVYVPWYUMDF-HSZRJFAPSA-N	431.923	5.210	50	50	IKGA	
O=C(N/N=C(\C=C\c1ccccc1)c1ccccc1)[C@H]1CC1(c1ccccc1)c1ccccc1	22017798	MBCDCFFHDZNOHA-VPOLCFAQSA-N	442.562	6.227	50	50	IKGA	
BrCc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	101013837	PVOATRBOCFDIPA-UHFFFAOYSA-N	446.348	6.076	50	50	IKGA	
CC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	1202180	BJTDIFOZMQICIP-JLCFBVMHSA-N	443.761	6.532	50	50	IKGA	
COc1ccc(C(=O)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc23)cc1	2531495	SXIDFWGHKMZECK-OGLMXYFKSA-N	438.483	5.140	50	50	IKGA	
C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)c2ccc(C)o2)cc1	8400131	FTNNFSXWKFFXFA-MTDXEUNCSA-N	447.535	5.057	50	50	IKGA	
N#C/C(=C/Nc1cc(Cl)ccc1Cl)c1nc(-c2ccc(Cl)cc2Cl)cs1	13775524	IHXRAYHVKWUFHT-NTMALXAHSA-N	441.170	7.400	50	50	IKGA	
C[C@@H]1O[C@]2(CCC[C@H]2O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	169832839	LNUAHTFERZFQGV-KSSXRGRSSA-N	430.778	5.860	50	50	IKGA	
CCn1c(SCC(=O)N/N=C/c2ccccc2Oc2ccccc2)nc2ccccc21	5297279	MWCPEBJZSFFCGM-PCLIKHOPSA-N	430.533	5.091	50	50	IKGA	
N#C/C(=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1nc2ccccc2[nH]1	8935174	YOBXATDJVYQWQL-GZTJUZNOSA-N	443.337	6.937	50	50	IKGA	
C[C@@]12CCC3(CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C#N)O[Si](C)(C)C)OCCO3	253527919	RWJNBTHURCCYMN-QYUUAJPQSA-N	429.677	5.806	50	50	IKGA	
CC[C@@H](/C=C/[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)C(C)C	257355830	CWRKLTLDSODKIL-FECARHLDSA-N	431.148	9.047	50	50	IKGA	
Cc1cccc(C(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)c1	2530422	VZFJYGSRHWKQHU-DHRITJCHSA-N	427.287	5.285	50	50	IKGA	
C/C(=N\NC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1)c1ccc(Br)cc1	12343082	HAKTZYWTGQPYFJ-KDPMPHTCSA-N	433.349	5.296	50	50	IKGA	
COc1ccc(COC/C(C)=C/CC[C@@H](C)C[C@H](C#N)O[Si](C)(C)C(C)(C)C)cc1	169833579	ZJOZHGLYFUEZKA-AQWIWHJMSA-N	431.693	6.878	50	50	IKGA	
O=C(COc1ccc(F)cc1)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	2519941	YXYUVMBNSICKQW-WKULSOCRSA-N	446.453	5.226	50	50	IKGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1	4259198	ZVJKXDMJIMPWAW-VULFUBBASA-N	448.931	5.846	50	50	IKGA	
N#C/C(=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1	13943557	SPWZATANDQVPRP-PTNGSMBKSA-N	432.892	6.340	50	50	IKGA	
Cc1ccccc1P(c1ccccc1C)[C@@H](C)[C]1[CH][CH][CH][C]1P(C(C)(C)C)C(C)(C)C	103614765	HXGPFHORFHIXHL-QHCPKHFHSA-N	449.579	7.936	50	50	IKGA	
COc1ccc(COC/C(C)=C/CC[C@@H](C)C[C@@H](C#N)O[Si](C)(C)C(C)(C)C)cc1	169833577	ZJOZHGLYFUEZKA-LHPWFMGDSA-N	431.693	6.878	50	50	IKGA	
C[C@@H]1CN(C(=O)Nc2cc(Br)ccc2CO[Si](C)(C)C(C)(C)C)CCO1	253424968	MZEXZINDBRIBKO-CQSZACIVSA-N	443.458	5.224	50	50	IKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@](C#N)(O[Si](C)(C)C)[C@@]4(C)CC[C@H]32)C1	253500078	VSNTYDAJMLTELQ-CIQCWQBISA-N	429.677	5.995	50	50	IKGA	biogenic
C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@H](Cl)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2	257350032	UDTZSJGXTVVSNB-SFIJRIRHSA-N	433.076	6.960	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[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	1857795465	YMHFKAGSCRHVTB-HXYAVNAHSA-N	433.120	7.916	50	50	IKGA	
COc1ccc(N2C(N)=C(C#N)[C@@H](c3ccccc3Cl)C3=C2CC(C)(C)CC3=O)cc1	2868981	WXIGDBZFUQKPOF-JOCHJYFZSA-N	433.939	5.289	50	50	IKGA	
CCOC(=O)c1ccc(-c2ccc(/C=C3/C(C)=C(C#N)c4nc(N)c(C#N)c(C)c43)o2)cc1	100195494	NSVAPMNMHQDGJH-ODLFYWEKSA-N	436.471	5.132	50	50	IKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)[nH]n2)cc1	102302507	KIEZTZBQDXOPKW-NLRVBDNBSA-N	434.540	5.286	50	50	IKGA	
COCCCN(C)C(=O)Nc1cc(Br)ccc1CO[Si](C)(C)C(C)(C)C	253425949	WQJSKNDIZMCJBE-UHFFFAOYSA-N	445.474	5.471	50	50	IKGA	
COc1ccc(COC/C(C)=C\CC[C@@H](C)C[C@H](C#N)O[Si](C)(C)C(C)(C)C)cc1	1501069159	ZJOZHGLYFUEZKA-JSYMHWQNSA-N	431.693	6.878	50	50	IKGA	
N#C/C(=C/c1cccc(OCc2ccc(F)cc2)c1)S(=O)(=O)c1ccc(Cl)cc1	31783810	CMSLLVVWOKZFIH-XKZIYDEJSA-N	427.884	5.396	50	50	IKGA	
Fc1c(F)c(F)c(C(Br)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F	95754169	YNRCTGFUNFLXMR-UHFFFAOYSA-N	427.035	5.562	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1Br	102290123	ORBHYJFPYTWEKN-LKUDQCMESA-N	437.466	7.381	50	50	IKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Cl)[C@@]4(Cl)CCCC[C@]4(C)[C@H]3CC[C@]12C	257350412	XGSMUUAKGGNLHB-JLLCDCETSA-N	441.571	9.077	50	50	IKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	2553444	ZJJFOVMSNLSKQS-OGLMXYFKSA-N	428.919	5.765	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2Cl)=C(C#N)[C@H]1c1sccc1C	1199115	SMOSPHFIHKJTDG-HXUWFJFHSA-N	442.993	5.611	50	50	IKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(C(C)=O)cc3)c2C)c1	6389493	ZKTWUCSEGMWOAS-HMAPJEAMSA-N	427.504	5.241	50	50	IKGA	
CCC/C(=N\NC(=O)COc1ccc(Cl)cc1Cl)c1ccc(Br)cc1	16133893	LEJYNWBGJSODAW-CJLVFECKSA-N	444.156	5.455	50	50	IKGA	
CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(B(O)O)cc21	195930436	JDQCVVMDPQPNSN-UHFFFAOYSA-N	434.473	7.134	50	50	IKGA	
COc1ccc(N2Cc3ccc(C(=O)N/N=C\c4ccc(Cl)cc4Cl)cc3C2)cc1	8454238	LQRJGBDNLSRBHY-ZRGSRPPYSA-N	440.330	5.286	50	50	IKGA	
COc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1	1190409	BEXWNLKIQPXKFP-XMHGGMMESA-N	425.463	5.383	50	50	IKGA	
CSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2cccc(Cl)c2)C2=C1C(=O)CCC2	2381697	SZIMQDYNTYIAPN-LJQANCHMSA-N	442.009	5.737	50	50	IKGA	
C[Si](C)(O/C(=C/Cc1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F	169816728	DPLARCLTFVJYRC-SAPNQHFASA-N	434.480	6.095	50	50	IKGA	
COc1ccc(CO[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC/C=C3\CC[C@H]2C3(C)C)cc1	169835533	ZOYKQXXGWYOKFK-GTQZRNLYSA-N	444.732	7.517	50	50	IKGA	
Cc1cccc(N2C3=C(C(=O)CCC3)[C@H](c3ccc4c(c3)OCO4)C(C#N)=C2n2cccc2)c1	1432008	UXSBMNWEVVWTQU-AREMUKBSSA-N	449.510	5.529	50	50	IKGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[nH]n2)cc1	5403147	UKVAGUKHPOJZLX-JFLMPSFJSA-N	448.567	5.150	50	50	IKGA	
CC/C(=N\NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)c1ccc(Cl)cc1	19879241	XWCDZBIFTJSETL-BYNJWEBRSA-N	427.935	6.408	50	50	IKGA	
CCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	102267061	GDRDPRIDIWCGJF-XHLNEMQHSA-N	444.575	6.650	50	50	IKGA	
COc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)[C@H]1COc2ccccc2O1	943571	UJGYSWQBRBNTIA-IRUWDQCASA-N	447.874	5.158	50	50	IKGA	biogenic,in-vitro
O=C(N/N=C/c1c(O)ccc2ccccc12)c1nc(-c2ccccc2)cc(-c2ccccc2)n1	2880532	BIXIQTPSEUVATC-RDRPBHBLSA-N	444.494	5.433	50	50	IKGA	
Cc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccccc4Cl)cc3)n[nH]2)cc1	9374950	RBSDXSDFLSVTBK-JFLMPSFJSA-N	444.922	5.381	50	50	IKGA	
CC(/C=C(\NC(=O)c1ccccc1)C(=O)N/N=C/C=C/c1ccccc1)=C\c1ccccc1	12342783	OARHNXIQQBNGLY-VYUDBVKDSA-N	435.527	5.219	50	50	IKGA	
COc1ccc(-c2cc(C(=O)N/N=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[nH]n2)cc1	32617889	UKVAGUKHPOJZLX-DICXZTSXSA-N	448.567	5.150	50	50	IKGA	
CCO[P@@](=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1NCc1ccco1	1857800210	DUKCAQFYZGNUOX-PMERELPUSA-N	442.839	5.466	50	50	IKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)cc1	4229879	VXGBNQIPVMKWBU-CHLXFVKFSA-N	439.298	5.376	50	50	IKGA	
N#C/C(=C/c1cc(Br)ccc1OCC(=O)O)c1ccc(Cl)c(Cl)c1	16361282	GDPZKCQVKYAJRU-XGICHPGQSA-N	427.081	5.283	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(N(CC)CC)cc1	102316991	ULORBYYBBKXPHO-ZZIIXHQDSA-N	429.693	7.464	50	50	IKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](C[C@H](C#N)[C@@H](O)[C@@]24OC(C)(C)O[C@@H]14)[C@@H]3O[Si](C)(C)C(C)(C)C	169831078	FCDIMKRBUXFVGS-ATNYXPCNSA-N	449.708	5.388	50	50	IKGA	
CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CCC2	1176917	AUNACWRFZRUDBQ-IBGZPJMESA-N	442.009	5.818	50	50	IKGA	
O=[N+]([O-])c1ccc([C@H](Br)[C@H](Br)c2ccc([N+](=O)[O-])cc2)cc1	3130593	QXRIAMQKWJJHFH-OKILXGFUSA-N	430.052	5.075	50	50	IKGA	
C=CCOc1ccc([C@@H]2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1	5945577	IKMZCWUQTJFBSX-XMMPIXPASA-N	425.532	5.192	50	50	IKGA	
Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1	9309966	WEMURHADFBJROP-NTEUORMPSA-N	441.270	5.806	50	50	IKGA	
O=C(Oc1cccc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1	2543842	AGOOQVLIYTZFEY-BRJLIKDPSA-N	447.705	5.630	50	50	IKGA	
O=C(COc1c(Cl)cc(Cl)cc1Cl)N/N=C/c1ccc(Cl)cc1Cl	2096159	ZHYBVTKGFOXPLM-AERZKKPOSA-N	426.514	5.483	50	50	IKGA	
CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)NC1CCCCC1)N=C(O)[C@@H]2C#N	2696734	VEHXFZAAPHNEKX-YBBVMAFNSA-N	442.629	5.236	50	50	IKGA	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccc(C)cc1)c1ccc(NC(=O)c2csc(C)c2C)cc1	13322213	NDAACQVLMXDBAZ-HBPQNSOASA-N	445.588	5.570	50	50	IKGA	
C[C@@H](/C=N\NC(=O)c1csc2c1CC[C@H](C(C)(C)C)C2)Cc1ccc2c(c1)OCO2	17095080	SKQUBUCBSGIHBH-UXJWLTHQSA-N	426.582	5.222	50	50	IKGA	
CCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(OCC)cc3OCC)n2)cc1	22340440	AGEWKCCNEDNUHP-JCMHNJIXSA-N	432.589	7.014	50	50	IKGA	
O=C1C=CC=CC1=CC=C1C=CN(CCCCI)c2ccccc21	1857525005	NJIYASCKLWWTHY-UHFFFAOYSA-N	429.301	5.240	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1)c1ccc(-c2ccccc2)cc1	5354008	YATYQBKRQRZGLC-VUTHCHCSSA-N	430.511	6.051	50	50	IKGA	
C/C(=N\NC(=O)CCn1c2c(c3ccccc31)CCCC2)c1ccc(Cl)c(Cl)c1	9427838	ICLCLGRMKYQRIG-CVKSISIWSA-N	428.363	5.757	50	50	IKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2C)cc1	4302571	HOYOQQYKEYLVER-OGLMXYFKSA-N	438.483	5.140	50	50	IKGA	
N#C/C(=C\c1ccccc1Cl)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1	4010205	SPNSLVBSMOCCMS-GZTJUZNOSA-N	440.911	6.787	50	50	IKGA	
N#CC1=C(n2cccc2)N(c2ccc(F)c(Cl)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccsc1	12360542	YSJRBXOBDGASFX-JOCHJYFZSA-N	449.938	6.345	50	50	IKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1F)c1ccc(Cl)cc1	2531197	JVFGYSQWAXQTAQ-RWPZCVJISA-N	446.865	5.615	50	50	IKGA	
COc1cc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)ccc1OCc1cccc(C(=O)O)c1	16383940	SLVLIRIMKDJOOS-JAIQZWGSSA-N	439.471	5.221	50	50	IKGA	
COc1ccc(NC(=O)[C@H](Br)[C@@H](Br)c2ccccc2)c(Cl)c1	1741359	RIQSGULHABKVPW-LSDHHAIUSA-N	447.554	5.187	50	50	IKGA	
COc1cc([N+](=O)[O-])ccc1N/C=C(\C#N)c1nc(-c2ccc(CC(C)C)cc2)cs1	12382394	OVZXHSBBICPZPI-QGOAFFKASA-N	434.521	5.902	50	50	IKGA	
ICCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100434463	KAZRHQBDQIKYLC-UHFFFAOYSA-N	445.304	5.196	50	50	IKGA	in-vitro
CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(N)=C(C#N)[C@@H]2c1ccc2c(c1)OCO2	1023790	VHNRUJLXTHNGBK-QFIPXVFZSA-N	447.922	5.010	50	50	IKGA	
O=P(Oc1ccccc1)(Oc1ccccc1)[C@H](Cl)c1ccc(Br)cc1	45028209	ZSYMFYMYJVSPDH-IBGZPJMESA-N	437.657	7.038	50	50	IKGA	in-vitro
ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@H](Br)[C@H](C4)[C@H]3[C@@]1(Cl)C2(Cl)Cl	254635162	ZCXWLYHFCQNFFL-APHKYADVSA-N	445.826	5.868	50	50	IKGA	
O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N/N=C\c1c2ccccc2cc2ccccc12	15769698	MEHGGQLWVKAJOW-MXAYSNPKSA-N	433.851	5.084	50	50	IKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)COc3cc(C)ccc3C(C)C)cc2)cc1	2533939	DABBWUIUQHXXFO-LQKURTRISA-N	430.548	5.535	50	50	IKGA	
CC(C)c1cc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)cs1	19645722	PFIBTBSTJWJIJP-OPEKNORGSA-N	447.387	6.521	50	50	IKGA	
O=C(COc1ccccc1Cl)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	2584781	OMRSNUHYOLHBKO-DHRITJCHSA-N	429.303	5.102	50	50	IKGA	
O=C(c1ccc(Cl)cc1)[C@H](Br)[C@H](Br)c1ccc(Cl)cc1	2808447	FYTWWVJXGNOFGW-ZIAGYGMSSA-N	436.958	6.076	50	50	IKGA	
Brc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	117639041	KUACCCYMAOARLT-UHFFFAOYSA-N	432.321	5.943	50	50	IKGA	
O=C(N/N=C/c1c(F)cccc1Cl)c1cc(-c2ccc(OCc3ccccc3)cc2)n[nH]1	5319162	JBBOOHURMYFHSO-MZJWZYIUSA-N	448.885	5.212	50	50	IKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3ccccc3Br)n2)cc1OC	16671875	QDLHVAKSQIRGLK-OQLLNIDSSA-N	427.323	5.654	50	50	IKGA	
O=C(NNC(=S)Nc1ccccc1Cl)[C@H](Sc1ccccc1)c1ccccc1	17095670	GZMOXRXWMZRRHJ-LJQANCHMSA-N	427.982	5.191	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccc(OCc2ccc(Cl)cc2)cc1	43190548	OEQGGZWSOXPJON-BRJLIKDPSA-N	433.722	5.990	50	50	IKGA	
COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)cc1	1191696	CLZFCKQJFNIHEJ-BWAHOGKJSA-N	447.538	6.315	50	50	IKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1c(Cl)cccc1Cl	2897957	OQDCCCFWMIBFCO-HEOQCTJZSA-N	443.330	5.490	50	50	IKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)c(OC)c2)cc1	102291326	FMHGLVZCGIFKPR-NLRVBDNBSA-N	440.540	5.124	50	50	IKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(F)cc1	2505918	PBDLUKJWAUTTFU-BRJLIKDPSA-N	431.250	5.116	50	50	IKGA	
CCOC(=O)c1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3)c2C)cc1	15686138	QNJLFXYIWITHGP-DEDYPNTBSA-N	447.922	5.470	50	50	IKGA	
N#C/C(=C\c1ccc(O)cc1)c1nc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)cs1	15746649	YWDGZJALNFKHBC-WLRTZDKTSA-N	441.295	5.993	50	50	IKGA	
CC(C)c1cc(C(=O)N/N=C/c2ccccc2OCc2ccc(Cl)cc2Cl)cs1	19645735	LJTWIAKFJWKYRI-OPEKNORGSA-N	447.387	6.521	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)c1ccc(Cl)cc1Cl	25573216	UIUQJSFEYGVHAJ-MUFRIFMGSA-N	448.353	6.671	50	50	IKGA	
Cc1ccc(NC=C(C#N)c2nc(-c3cc4cc([N+](=O)[O-])ccc4oc3=O)cs2)cc1	2049269211	PSXYBJFRINPHBZ-UHFFFAOYSA-N	430.445	5.110	50	50	IKGA	
O=C(N/N=C\c1ccc(-c2cccc(Cl)c2)o1)[C@@H]1COc2cc3ccccc3cc2O1	9948604	NQRWCKBXZTVSMX-WTQOLCSMSA-N	432.863	5.043	50	50	IKGA	
Cc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccco3)C3=C(CC(C)(C)CC3=O)N2)cc1	4645588	FRVRHOKSNXPNNP-JOCHJYFZSA-N	447.560	5.025	50	50	IKGA	
N#C/C(=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)C(=O)Nc1ccccc1Cl	207843744	BVHPSWPCISMIGW-MOSHPQCFSA-N	439.906	5.192	50	50	IKGA	
Cn1c(-c2ccc(F)cc2)c([C@@H]2c3ccccc3C(=O)N2CCCCl)c2ccccc21	334163075	KXHWUVKYWHQJJJ-VWLOTQADSA-N	432.926	6.159	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)[C@H]1c1sccc1C	1199133	NXGXSNQTRZHRIP-HXUWFJFHSA-N	426.538	5.097	50	50	IKGA	
Cc1cc([C@@H]2C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CC(C)(C)C3)c(C)s1	2520973	VKBQUGVKAWLKLP-OAQYLSRUSA-N	437.996	5.959	50	50	IKGA	
N#C/C(=C/c1c(OCc2ccccc2C#N)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1	2846762	IUOGDCVREMGCBV-HAHDFKILSA-N	431.451	6.263	50	50	IKGA	
C/C(=N/NC(=O)c1ccncc1)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	118916387	HIMZXVKKQBAUQS-DGPBKSRSSA-N	435.612	5.127	50	50	IKGA	
Cc1nn(Cc2ccc(C(=O)NN=C3CCCCCCCCCCC3)o2)c(C)c1[N+](=O)[O-]	13959854	JHGMZHLTWLUFQF-UHFFFAOYSA-N	443.548	5.440	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(N)=C(C#N)[C@H]2c1ccc([N+](=O)[O-])cc1	1076624	BXCKWZRJJHNNTC-OAQYLSRUSA-N	448.910	5.189	50	50	IKGA	
C=CCc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(OC)c1OCc1ccccc1	16384049	AXOKPWJHWSDHEK-UCQKPKSFSA-N	426.472	5.975	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1cccc(Br)c1	19642810	QQPSSAMIHSXVSY-JFLMPSFJSA-N	445.320	5.213	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)[nH]n1)c1ccccc1	9110345	AVYGJEKGHRIOOS-WPWMEQJKSA-N	444.922	5.463	50	50	IKGA	
C/C(=N\NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1)c1ccc(Br)cc1	12343083	HAKTZYWTGQPYFJ-XBIXJXDHSA-N	433.349	5.296	50	50	IKGA	
CC/C(=N\NC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(C)cc12)c1cc(O)ccc1O	13321450	BYAYXRQSKMGLBZ-BYNJWEBRSA-N	439.515	5.474	50	50	IKGA	
COc1ccc(C2=C(C=C(C#N)C#N)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC	838907	NAZFWSLMQRWJOA-MHZLTWQESA-N	434.495	5.921	50	50	IKGA	
COc1ccc(COc2ccc([C@H]3C(C#N)=C(C)NC4=C3C(=O)CC(C)(C)C4)cc2)cc1	636737	WRXUZIOTADFVKT-VWLOTQADSA-N	428.532	5.402	50	50	IKGA	
N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)N1CCCCCC1	12601892	YLUUKJRXZGMDBE-CAPFRKAQSA-N	430.939	5.502	50	50	IKGA	
CC(C)c1cc(C(=O)N/N=C/c2ccccc2OCc2ccc(F)cc2Cl)cs1	17097258	RTUPKTLMKUVZBC-OPEKNORGSA-N	430.932	6.007	50	50	IKGA	
CCCCCCCCCCCCSC1=C(C#N)C2(CCN(C)CC2)[C@@H](C#N)C(=O)N1	100646505	XIMWMUVHOWYDMM-FQEVSTJZSA-N	430.662	5.357	50	50	IKGA	
O=C(N/N=C/c1cn(Cc2ccccc2F)c2ccccc12)c1c(O)ccc2ccccc12	13322350	HLQAPDUKQDCIMV-WKULSOCRSA-N	437.474	5.451	50	50	IKGA	
C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@]2(C#N)O[Si](C)(C)C	242649212	RWJNBTHURCCYMN-KAGYXSEVSA-N	429.677	5.806	50	50	IKGA	
N#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1nc2ccccc2c(=O)[nH]1	6143661	VNNHTKBUAPZXQX-JXAWBTAJSA-N	449.901	5.493	50	50	IKGA	
N#C/C(=C/C=C/c1ccccc1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1	2059138	KWASQZZXUWWIAV-FJEAZPSFSA-N	432.504	6.690	50	50	IKGA	
Cc1ccc(NC(=O)COc2cccc(/C=C(\C#N)c3ccc([N+](=O)[O-])cc3)c2)cc1Cl	16345801	GJMOGTYPMBTHAB-YBFXNURJSA-N	447.878	5.638	50	50	IKGA	
N#C/C(=C\c1ccc(Br)o1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	8399823	GZIIJEUDBHIMPU-BJMVGYQFSA-N	426.122	6.537	50	50	IKGA	
COC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc4ccccc4c3)c2C)cc1	1195674	VWIOEFAEYMCDOR-IWIPYMOSSA-N	449.510	5.580	50	50	IKGA	
CC(C)(C)c1cc(CCC(=O)NNC(=O)c2ccccc2Cl)cc(C(C)(C)C)c1O	2876905	HWWXBYDLOSRBLU-UHFFFAOYSA-N	430.976	5.034	50	50	IKGA	
CC(=O)C1=C(C)NC(SCc2cccc([N+](=O)[O-])c2)=C(C#N)[C@H]1c1ccc(Cl)cc1	8439268	VCPQPOSHWUTINS-OAQYLSRUSA-N	439.924	5.467	50	50	IKGA	
Clc1ccc(Br)cc1SSc1cc(Br)ccc1Cl	67794629	LXVBPLSCYANPQH-UHFFFAOYSA-N	445.028	7.318	50	50	IKGA	
COc1cccc(/C=C(\C#N)c2nc3ccccc3s2)c1OCc1cccc(Cl)c1	15856345	YQETWWGIIRHANL-QGOAFFKASA-N	432.932	6.601	50	50	IKGA	
O=Cc1ccccc1OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100694322	KDEGOEYTFUEZGW-UHFFFAOYSA-N	425.488	5.262	50	50	IKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nc4ccccc4s3)ccc21	2344960	WCVUQQOGSSGWQC-AFUMVMLFSA-N	444.585	5.667	50	50	IKGA	
Cc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)c1	9236555	RKDWGAGLTUWLRY-MOSHPQCFSA-N	440.572	5.760	50	50	IKGA	
CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5	253499856	PSTZCHSKHUFSPW-MXWYISHJSA-N	446.704	5.872	50	50	IKGA	biogenic
CCCCOc1ccc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2575863	HSXZHSOIBCGNNZ-WPWMEQJKSA-N	436.939	5.862	50	50	IKGA	
C/C(=N/NC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12)c1ccc(C(C)C)cc1	19635114	WYSKTIFXGHTTFS-YKQZZPSBSA-N	441.962	6.833	50	50	IKGA	
CCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	334160407	DCXPQXPVWQRBKC-LFVJCYFKSA-N	445.357	5.479	50	50	IKGA	
CCN(CC)c1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(O)c1	2702198	DILNAOIECSXAGN-MTDXEUNCSA-N	438.531	5.218	50	50	IKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	2553640	WYGWDVLWTGPRAF-OGLMXYFKSA-N	442.902	5.405	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc2ccccc2[nH]c1=O	102316307	BMNHMVCAPYYIKJ-SZXQPVLSSA-N	425.617	6.460	50	50	IKGA	
N#C/C(=C\c1ccc(Cl)cc1Cl)c1nc(-c2ccc(Br)cc2)cs1	4020439	WIAYXYQCXMUSGM-NTUHNPAUSA-N	436.161	6.944	50	50	IKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(C)cc2)cc1	2542476	ADUHOQJQRQAXGF-OGLMXYFKSA-N	438.483	5.140	50	50	IKGA	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccc(C)cc1)c1ccc(NC(=O)c2csc(C)c2)cc1	13322001	NFRKEFNLGGMKDN-COFLFTIZSA-N	431.561	5.261	50	50	IKGA	
C[C@]12CC[C@@H]3[C@H](CC=C4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@H]1CC[C@@H]2O[Si](C)(C)C	253614621	MLVIKHIRGFETED-CRLGVJNESA-N	432.797	7.515	50	50	IKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	2552614	LXKRNLASYLBZCF-OGLMXYFKSA-N	428.919	5.765	50	50	IKGA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(/C#N)c2ccc(Br)cc2)o1	16215028	YFPMXYUDVMJWRU-UVTDQMKNSA-N	425.238	5.690	50	50	IKGA	
CCCCCCCCCCCCCCCc1c/c(=N\NC(N)=O)n(C)c2ccccc12	102313208	DZNDIHNSGFBUOK-AZPGRJICSA-N	426.649	6.296	50	50	IKGA	
CCCC(=NNC(=O)C(O)(c1ccc(CC)cc1)c1ccc(CC)cc1)c1ccccc1	252678615	GHKZBQNDYINVQX-UHFFFAOYSA-N	428.576	5.368	50	50	IKGA	
c1ccc(P(CCCCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1	2242707	MZFPAWGWFDGCHP-UHFFFAOYSA-N	440.507	6.423	50	50	IKGA	in-vitro
C/C(=N\NC(=O)c1ccccc1Cl)c1ccc(NC(=O)c2cccc(Cl)c2)cc1	8400160	PSXCAHWKXIDIAD-VULFUBBASA-N	426.303	5.400	50	50	IKGA	
Cc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(C(F)(F)F)cc3)C3=C2C(=O)CCC3)c(C)c1	1132995	RZOOOZBFCLZAQC-JOCHJYFZSA-N	437.465	5.627	50	50	IKGA	
O=C(CSCc1cccc(Br)c1)N/N=C/c1ccc(Cl)cc1Cl	2929307	DYQVNYLSQOWSDO-DNTJNYDQSA-N	432.170	5.139	50	50	IKGA	
CCCc1cc(C(=O)N/N=C/c2ccc(COc3cccc(C(F)(F)F)c3)o2)cs1	17100061	KCFPBENOMRVBBR-OPEKNORGSA-N	436.455	5.655	50	50	IKGA	
N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1cccc(Oc2ccc(Cl)cc2)c1	8425470	UFNQFXFTCJLSQS-NRFANRHFSA-N	442.858	5.457	50	50	IKGA	
C/C(=N/NC(=O)CSc1nc2ccccc2n1Cc1ccccc1)c1ccc(Cl)cc1	12342868	QPFVBUFLGDXFCZ-PKAZHMFMSA-N	448.979	5.371	50	50	IKGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@@H]1c1ccc(OCc2ccccc2F)cc1	718493	NGVBLKFKZVDHLF-HXUWFJFHSA-N	444.491	5.074	50	50	IKGA	
O=C(COc1ccccc1)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	2519934	OWGMDWRJSMLNHN-LQKURTRISA-N	428.463	5.087	50	50	IKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1cc2ccccc2o1)c1ccccc1	4283103	BJUNQKJEBYMRQZ-OGLMXYFKSA-N	434.451	5.569	50	50	IKGA	
O=C(N/N=C/c1ccc(-c2ccc(Br)cc2C(F)(F)F)o1)c1ccco1	223246090	IAUFYTAETHEYDF-LSFURLLWSA-N	427.176	5.085	50	50	IKGA	
O=C(N/N=C/c1ccccc1Cl)c1cc(-c2ccc(OCc3ccccc3)cc2)n[nH]1	5297218	VIQNBZCYEWKHTF-CVKSISIWSA-N	430.895	5.073	50	50	IKGA	
O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccccc2OCc2ccc(Cl)cc2)n[nH]1	9110335	KENWFOCOTDAJQK-MZJWZYIUSA-N	448.885	5.212	50	50	IKGA	
C/C(=N\NC(=O)c1c(O)ccc2ccccc12)c1cccc(NC(=O)c2cccc(F)c2)c1	13322015	ZYLFULACLKVJNS-MUFRIFMGSA-N	441.462	5.091	50	50	IKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccccc1	3095178	VUFLMEZBYYYQLD-AFUMVMLFSA-N	434.904	5.538	50	50	IKGA	
C=C[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C	197016087	DIWFKPSCXRBTGZ-NRFANRHFSA-N	439.672	5.032	50	50	IKGA	
C/C(=N\NC(=O)c1ccccc1Cl)c1ccc(NC(=O)c2ccc(Cl)s2)cc1	8453819	YVFVPVAHGHUBKU-WYMPLXKRSA-N	432.332	5.461	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)[C@H]2c1cccc([N+](=O)[O-])c1	1231912	BWFDREZIFSLEHR-OAQYLSRUSA-N	448.910	5.189	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)[C@H]1c1ccccc1Cl	16676379	DFVVJMSMDAGQST-JOCHJYFZSA-N	440.927	5.380	50	50	IKGA	
CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2ccccc2Cl)C2=C1C(=O)CCC2	5928132	SOSYNTOIOUCLMR-IBGZPJMESA-N	442.009	5.818	50	50	IKGA	
CC(/C=C/C=C/c1ccccc1)=N\NC(=O)COc1ccc(Cl)cc1Br	8993810	WAWBEPXRTJSVCC-OPOGQUBDSA-N	433.733	5.243	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)ccc1O	2839978	LJLVGTYDIUVNTJ-CVKSISIWSA-N	426.557	5.034	50	50	IKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)c3nn(-c4ccccc4)c(N)c3C#N)o2)cc1Cl	8989948	ZOFDZPCJWILVQD-GZTJUZNOSA-N	425.879	5.612	50	50	IKGA	
CCCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O2	1251085	UFSLXJQJECDGCH-LJQANCHMSA-N	425.319	5.350	50	50	IKGA	
COc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)cc1	2584930	RLDMHENQIHFFTF-OGLMXYFKSA-N	438.483	5.140	50	50	IKGA	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)c1C	9934912	XKZCXOOHCASHEN-WQRHYEAKSA-N	427.464	5.260	50	50	IKGA	
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc3ccccc23)c1	19833947	YTNDMMYJJVACLY-RDRPBHBLSA-N	430.511	5.765	50	50	IKGA	
CCCCCCCCOc1ccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1	33354784	LGVAJXBUHBQTGX-ZXVVBBHZSA-N	425.617	6.028	50	50	IKGA	
C[C@]12O[C@H]([C@@H]3CC=C[C@@H]31)[C@@]1(C)CC[C@H](OCOCc3ccccc3)[C@H]1C[C@@H]2Br	71786451	OBPCRPILPQIEJG-FMMFWHKZSA-N	447.413	5.479	50	50	IKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)o2)C(C#N)=C(SCc2ccccc2)N1	1229104	YZDFJPNQRLDXLG-DEOSSOPVSA-N	441.556	5.856	50	50	IKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1	4261197	BXTQIDYMFWAGBS-JFLMPSFJSA-N	443.434	5.230	50	50	IKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	4283251	SGVMFRLNOZMVPW-JOBSNELWSA-N	443.330	5.490	50	50	IKGA	
CCCOc1ccccc1[C@H]1C(C#N)=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3Cl)c21	8854896	TVROOYUWIHUKBP-SFHVURJKSA-N	441.318	5.390	50	50	IKGA	
N#CSc1ccc(NC(=O)COc2ccccc2-c2ccccc2)c(C(F)(F)F)c1	241277604	LHMHXEINSMBYJU-UHFFFAOYSA-N	428.435	5.963	50	50	IKGA	
Cc1cccc(N[C@H](c2ccc([N+](=O)[O-])cc2)P(=O)(c2ccccc2)c2ccccc2)n1	3201287	TYNLJWIICXUKHG-VWLOTQADSA-N	443.443	5.423	50	50	IKGA	
COc1ccc(C(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)cc1	4259904	PIYLXPKFRSNIKK-LQKURTRISA-N	428.463	5.330	50	50	IKGA	
CC(=O)Nc1ccc(N/C=C(\C#N)c2nc(-c3ccc(Br)cc3)cs2)cc1	95511659	OYOAKVLFOIARGX-RVDMUPIBSA-N	439.338	5.508	50	50	IKGA	
Cc1ccc(C(=O)CSC2=C(C#N)[C@H](c3ccco3)C3=C(CC(C)(C)CC3=O)N2)cc1	1113053	CEFWDGAPCNEKBB-JOCHJYFZSA-N	432.545	5.269	50	50	IKGA	
CCc1ccccc1N1C(N)=C(C#N)[C@@H](c2ccc([N+](=O)[O-])s2)C2=C1CC(C)(C)CC2=O	12413561	DQWAHQNMXHPWMJ-NRFANRHFSA-N	448.548	5.160	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1ccc2ccccc2c1	5297413	KZSZURBCEQNFMR-ZVHZXABRSA-N	433.309	5.146	50	50	IKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccccc1OCc1ccccc1	4366087	NDESERZAUWXVNQ-VUTHCHCSSA-N	436.511	5.462	50	50	IKGA	
CCc1ccc(/C(C)=N/NC(=O)c2cc(C3CC3)nc3ccc(Br)cc23)cc1	8454712	HHQNSOYFXAXVOZ-VULFUBBASA-N	436.353	5.591	50	50	IKGA	
CC(=O)c1ccc(Oc2ccc(C(=O)NNc3ccc(C#N)cc3C(F)(F)F)cc2)cc1	799746543	BZYSTKVVQHCRGE-UHFFFAOYSA-N	439.393	5.329	50	50	IKGA	
CCOC(=O)C[C@H](c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101011136	BEDKAYNZIUSNPS-MUUNZHRXSA-N	439.515	5.675	50	50	IKGA	
CC(=O)OC/C(C#N)=C1\CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	254868747	CKWFORLOHLVCPJ-XKTBOUTGSA-N	425.569	5.264	50	50	IKGA	
CCc1ccc(N2C(N)=C(C#N)[C@H](c3ccc([N+](=O)[O-])s3)C3=C2CC(C)(C)CC3=O)cc1	12413357	JIWWVHLLGJAMBE-OAQYLSRUSA-N	448.548	5.160	50	50	IKGA	
N#C/C(=C\c1cccc(OCc2ccc(Br)cc2)c1)c1nc2ccccc2[nH]1	13150321	FMNXPCDAUXGQCL-LDADJPATSA-N	430.305	5.969	50	50	IKGA	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1SSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	1708377	YDCXWQUDQRHVHZ-UHFFFAOYSA-N	444.334	6.340	50	50	IKGA	
CCCCOc1ccccc1/C=N/NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1	2303061	MWHOEDDAZIWEMO-PCLIKHOPSA-N	432.549	5.338	50	50	IKGA	
O=C(COc1ccccc1Cl)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	2513484	HIXQUGXVWWOQOG-DHRITJCHSA-N	429.303	5.102	50	50	IKGA	
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1cccc(Br)c1	2513486	WUUYPHNXBCMRDG-ZMOGYAJESA-N	443.728	5.445	50	50	IKGA	
CC[C@@H](Nc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(Cl)cc1Cl	2927586	MRPKKSGHDKWJFS-PPAWOMOGSA-N	429.145	5.097	50	50	IKGA	
N#C/C(=C/c1cc(Br)ccc1OCc1ccccc1)c1ccc(C(=O)O)cc1	16448606	JWCDKBRPXSGWHZ-NDENLUEZSA-N	434.289	5.790	50	50	IKGA	
Cc1ccccc1P(CCP(c1ccccc1)c1ccccc1C)c1ccccc1	101149404	RCMMGTSPHFJVET-UHFFFAOYSA-N	426.480	5.869	50	50	IKGA	
O=C(Oc1cccc(/C=N/NC(=O)c2cccc3ccccc23)c1)c1ccc(Cl)cc1	2544370	UMCDOVQAQKXALY-JVWAILMASA-N	428.875	5.476	50	50	IKGA	
N#C/C(=C\Nc1ccc([N+](=O)[O-])cc1)c1nc(-c2cccc(Br)c2)cs1	16671807	UGQKXBSFHLFVPK-JLHYYAGUSA-N	427.283	5.457	50	50	IKGA	
COc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)c1c(OC)cccc1OC	622431	LVKKGAMSUMMUGF-QGOAFFKASA-N	449.890	5.649	50	50	IKGA	
CCc1ccc([C@@H]2C(C#N)=C(SCc3cccc([N+](=O)[O-])c3)NC(C)=C2C(C)=O)cc1	1199430	LANACTFTAJUXLK-HSZRJFAPSA-N	433.533	5.376	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)s1)c1sc2cc(Br)ccc2c1Cl	2783108	FDYPFTLEDUTWDS-NGYBGAFCSA-N	434.167	5.796	50	50	IKGA	
CCc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc(N(CC)CC)cc3O)sc2c1	2759779	OVMYDUCHSYCXFS-ZMOGYAJESA-N	429.973	5.433	50	50	IKGA	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccc(OCc2ccc(Cl)cc2)cc1	2575861	UEAUQBGSIMVVNC-BRJLIKDPSA-N	433.722	5.990	50	50	IKGA	
O=C(Cl)c1ccc(C(c2ccc(C(=O)Cl)cc2)(C(F)(F)F)C(F)(F)F)cc1	100304222	YMTNDQJOFCTPBI-UHFFFAOYSA-N	429.143	5.855	50	50	IKGA	
CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3[C@H](Br)[C@H](Br)[C@]12C	257350382	WYNYTPSUJSFJAQ-MMFUYSSESA-N	446.311	7.192	50	50	IKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3c4ccccc4cc4ccccc34)cc2)cc1	2513434	OQBCVUZTFXWKSR-ZCTHSVRISA-N	444.534	6.644	50	50	IKGA	
CCOC(=O)c1c(N/C=C(\C=O)c2nc3cc(Cl)ccc3o2)sc2c1CCCC2	2900048	WYDKRVXEKXROHU-ZRDIBKRKSA-N	430.913	5.250	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/C(C)=C\c1ccccc1	102284715	WOMPFSSGAVDAMH-KTDOTDGDSA-N	426.689	8.453	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)c1ccc(-c2ccccc2)cc1	5353814	VWIYAIFRQUMILL-JFLMPSFJSA-N	449.341	6.205	50	50	IKGA	
CSc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)cc1	13208767	HJGRXMXXSYLGKC-MFKUBSTISA-N	446.601	5.049	50	50	IKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(Cl)cc1Cl	102294835	QKGFBWJTUMYLDM-MFKUBSTISA-N	428.404	5.481	50	50	IKGA	
Cc1ccc(-c2n[nH]c3c2[C@H](c2cccc(OCc4ccccc4C)c2)C(C#N)=C(N)O3)cc1	622857	DRFRMOCHTNAJHK-XMMPIXPASA-N	448.526	5.491	50	50	IKGA	
Cc1ccc(C[C@H]2S/C(=C(/C#N)C(=O)Nc3ccccc3)N(c3ccccc3)C2=O)cc1	2366650	MDNOJTASHHICHT-YMGIJWJESA-N	439.540	5.060	50	50	IKGA	
Cc1cccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)c1	13233255	FENXLVFAJHJNAA-VULFUBBASA-N	448.979	5.289	50	50	IKGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccc(Cl)c(Cl)c1	4283133	FEYIFQBSMYPNGI-BRJLIKDPSA-N	433.722	5.990	50	50	IKGA	
CC(C)OC(=O)c1ccsc1NC(=O)/C(C#N)=C/c1c2ccccc2cc2ccccc12	19631898	MGBGCXPSCHVGCF-XMHGGMMESA-N	440.524	6.165	50	50	IKGA	
C/C(=N\NC(=O)CCn1c2c(c3ccccc31)CCCC2)c1ccc(Br)s1	8837053	FVRXGSGPNDGJPP-OEAKJJBVSA-N	444.398	5.275	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)[C@@H]2c1ccc([N+](=O)[O-])cc1	713342	NVPKURLTZYKQED-NRFANRHFSA-N	448.910	5.189	50	50	IKGA	
N#C/C(=C\c1ccc(Cl)cc1Cl)c1nc(-c2ccc(Cl)cc2Cl)cs1	16671753	XWPCKCKPHBVVDJ-VZUCSPMQSA-N	426.155	7.488	50	50	IKGA	
CCCCCCCCC/C(C)=N/NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12	102299527	FWWTYGFGVYQPCF-JBASAIQMSA-N	429.608	7.457	50	50	IKGA	
N#C/C(=C/c1ccc(COc2ccc(C#N)cc2)o1)C(=O)Nc1ccccc1C(F)(F)F	17101203	URLPOOUJGYHYAR-WJDWOHSUSA-N	437.377	5.295	50	50	IKGA	
N#CC1=C(N)OC2=C(CN(Cc3ccccc3)C/C2=C\c2ccsc2)[C@H]1c1ccsc1	20458758	RXKIGRVABWAINI-RZYZHNGTSA-N	443.597	5.471	50	50	IKGA	
Cc1cc(-c2ccc(NC(=O)C(Cl)Cl)c(C)c2)ccc1NC(=O)C(Cl)Cl	695784	SZFJNBPZLPNTCX-UHFFFAOYSA-N	434.150	5.455	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(COc2ccc(F)cc2Cl)o1	648689	WPWWUVLUTFQTEX-FQEVSTJZSA-N	442.874	5.102	50	50	IKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)c1ccccc1F	2532304	MSIIATFQLPTFBK-RWPZCVJISA-N	446.865	5.615	50	50	IKGA	
Cc1cccc(C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)c1	4210057	NPYRFJHUQMCPTL-VULFUBBASA-N	448.931	5.846	50	50	IKGA	
O=C(N/N=C/c1ccccc1Br)c1ccc(OCc2ccc(Cl)cc2)cc1	4360528	XHJYBNSPOHFGRW-ZMOGYAJESA-N	443.728	5.445	50	50	IKGA	
N#C/C(=C/c1cc(Cl)c(OCC(=O)O)c(Br)c1)c1ccc(Cl)cc1	6975002	SPKKZPGCBFKWLD-XGICHPGQSA-N	427.081	5.283	50	50	IKGA	
BrCc1cc(CBr)c(CBr)cc1CBr	1726262	UTXIKCCNBUIWPT-UHFFFAOYSA-N	449.806	5.266	50	50	IKGA	in-vitro
O=C(N/N=C/c1c(F)cccc1Cl)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12	2103555	JUDOIMVHWDBBCG-KKMKTNMSSA-N	447.853	5.187	50	50	IKGA	
COc1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1CSc1nc2ccccc2o1	2801506	OAKDFSCAZBDERX-DHRITJCHSA-N	435.480	5.032	50	50	IKGA	
COc1cc(N/C=C(/C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)c(OC)cc1Cl	2276140	AZRWKFMDRBDXIS-LCYFTJDESA-N	441.896	5.186	50	50	IKGA	
Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CSCc3ccc(Cl)cc3)c2C)c(C)c1	2883989	MUYXSNFLXCLWSE-LGJNPRDNSA-N	440.012	5.748	50	50	IKGA	
CCOC(=O)c1cc(C(C)C)sc1NC(=O)/C(C#N)=C/c1ccc(OC(F)F)cc1	17098786	AZNZKUVYAKLWPB-NTEUORMPSA-N	434.464	5.195	50	50	IKGA	
N#CC1=C(N)N(c2ccccc2F)C2=C(C(=O)CCC2)[C@H]1c1ccccc1C(F)(F)F	1002782	GLAVPEXUJBGTGO-FQEVSTJZSA-N	427.401	5.149	50	50	IKGA	
CN(C)N1C(N)=C(C#N)[C@@H](c2ccc(C(C)(C)C)s2)C2=C1C[C@H](c1ccccc1)CC2=O	1445981	ZFCIEOOQKODBSX-SBUREZEXSA-N	446.620	5.016	50	50	IKGA	
Cc1cc([C@H]2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CC(C)(C)C3)c(C)s1	2501768	LYOCHDBTRQOTHS-NRFANRHFSA-N	448.548	5.214	50	50	IKGA	
CCc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1	17098010	ZXIXSISZPSLZRV-JJIBRWJFSA-N	432.527	5.706	50	50	IKGA	
O=[N+]([O-])c1ccc([C@@H](Br)[C@H](Br)c2ccc([N+](=O)[O-])cc2)cc1	3130594	QXRIAMQKWJJHFH-ZIAGYGMSSA-N	430.052	5.075	50	50	IKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c1	6573661	BRDPZJOAOCCKIF-UVTDQMKNSA-N	437.839	5.453	50	50	IKGA	
C/C(=N\NC(=O)c1c(O)ccc2ccccc12)c1cccc(NC(=O)c2cccc(C)c2)c1	13322051	SJPHGNNZBJRSLL-RDRPBHBLSA-N	437.499	5.260	50	50	IKGA	
COc1cc(/C=C(/C#N)c2ccc(Cl)c(Cl)c2)ccc1Oc1ccc([N+](=O)[O-])cn1	6396384	QCPYUGVHMHTGHI-NVNXTCNLSA-N	442.258	6.162	50	50	IKGA	
CC(=O)C1=C(C)NC(SCc2ccc(Cl)cc2)=C(C#N)[C@H]1c1ccccc1Cl	8743035	ZTTIPLVGMQIOMD-OAQYLSRUSA-N	429.372	6.212	50	50	IKGA	
C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(NC(=O)c2ccc(Cl)s2)cc1	8454276	MHBOIXIRRGUIRO-DGVUFRMYSA-N	437.952	5.298	50	50	IKGA	
CCCc1n[nH]c2c1[C@H](c1ccc(-c3c(Cl)cc(Cl)cc3Cl)o1)C(C#N)=C(N)O2	9087857	UEYYPEBEOXTXAT-INIZCTEOSA-N	449.725	5.801	50	50	IKGA	
CCc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(C)cc2)cc1	13239214	BRRAWCWDVBRRPY-JVWAILMASA-N	442.588	5.198	50	50	IKGA	
O=S(=O)(N=P(Nc1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	8398757	NMZTYIXUVVEXCF-UHFFFAOYSA-N	432.485	5.255	50	50	IKGA	
CCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCC	71788580	RCRYHUPTBJZEQS-UHFFFAOYSA-N	438.737	9.458	50	50	IKGA	biogenic
CCC(CC)CO[Si](OCC(CC)CC)(OCC(CC)CC)OCC(CC)CC	169811362	SWQWONXMUXCEDF-UHFFFAOYSA-N	432.762	7.233	50	50	IKGA	
CCN(CC)c1ccc(/C=C(/C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1	16115332	FSHZAQGFLSNUJF-UYRXBGFRSA-N	427.529	5.827	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCCCC)cc1	102289629	UPRHUBYLCRTXMI-ZZIIXHQDSA-N	430.677	7.797	50	50	IKGA	
O=P(CCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	2529839	ZZDVOUAZWJNTRE-UHFFFAOYSA-N	428.452	5.524	50	50	IKGA	
C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(NC(=O)c2ccc(C)s2)c1	8399895	ZHNTUZLTLBICGZ-DHRITJCHSA-N	446.359	5.770	50	50	IKGA	
Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Cl)cc3Cl)c3ccccc3n2)cc1	19800227	HNFSXOAWMNLLEE-MZJWZYIUSA-N	434.326	6.281	50	50	IKGA	
CCCCCCCCCCCOC(=O)c1cccc2c1-c1ccccc1/C2=N/NC(N)=O	100167463	VXGVTQOMORQLPU-COOPMVRXSA-N	435.568	5.775	50	50	IKGA	
CCOC(=O)N/N=C(/C)[C@H]1[C@H](CC)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	253505617	KYGNNLDSEWCYTO-FSEKLJASSA-N	430.633	5.684	50	50	IKGA	biogenic
CCCCn1cc(/C=C(\C#N)C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc21	17095029	NLELXQCHEHRLAP-XMHGGMMESA-N	426.545	6.111	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(Cl)cc1Cl	102316462	OQRLNFXMUDPGPT-LGUFXXKBSA-N	427.460	7.925	50	50	IKGA	
C[C@@H]([C@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1	2539271	FWXAUDSWDBGCMN-ZEQRLZLVSA-N	426.480	6.029	50	50	IKGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C(C)C)ccc3C)cc2)c1	2543194	MIWFSLVTMFRDLU-LQKURTRISA-N	444.531	5.175	50	50	IKGA	
CCCc1cc(C(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)cs1	19645738	RWWGWRPSERWSEJ-BRJLIKDPSA-N	447.387	6.350	50	50	IKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3cc4ccc(OC)cc4nc3Cl)n2)cc1	22781457	QLBKZZYPCXGBJD-LICLKQGHSA-N	433.920	6.093	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C(C)/C=C/c1ccccc1	102316536	QDPSHCRRUYKPLP-QBNKLHLHSA-N	426.689	8.453	50	50	IKGA	
O=C(N/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1)c1cc(Cl)ccc1O	13321840	VPPWZQQYAKXZDE-OPEKNORGSA-N	449.721	5.695	50	50	IKGA	
N#C/C(=C\c1cccc(OCc2ccccc2)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1	22023104	VUCLBTFAAUSCSP-CIAFOILYSA-N	439.496	6.361	50	50	IKGA	
COc1cc(-c2csc(/C(C#N)=C/Nc3ccc(Br)cc3)n2)ccc1O	108218021	AJJMMWBCJHFBLY-JLHYYAGUSA-N	428.311	5.263	50	50	IKGA	
CC(C)(C)c1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(C(C)(C)C)c1O[Si](C)(C)C	195796481	AQRZYEMYHOESJO-XLNRJJMWSA-N	449.667	6.840	50	50	IKGA	
O=C(COc1ccc(Cl)cc1Cl)OC(=O)Nc1ccc(C(F)(F)F)cc1Cl	101018948	KZSQBVSTIUHRRP-UHFFFAOYSA-N	442.604	5.820	50	50	IKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccc(Cl)c3)cc2)cc1	2520088	SVXGRZABWBLYOJ-WGOQTCKBSA-N	436.895	5.112	50	50	IKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/C=C/c3ccccc3)nc3ccccc32)cc1	13239345	RMDBCXZWTYDXKZ-MPCPQKGKSA-N	440.572	5.301	50	50	IKGA	
C/C(=N\NC(=O)CCn1c2c(c3ccccc31)CCCC2)c1ccc(Br)cc1	33340697	DPOLXMOSNXTUIN-PCLIKHOPSA-N	438.369	5.213	50	50	IKGA	
C[C@@H]1OC(C2(O)CCCC2)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	169834027	ZHFKMEYORKCTDS-CMKODMSKSA-N	442.789	6.375	50	50	IKGA	
CCCCCCCCOc1cc(CCl)c(OCCCCCCCC)cc1CCl	100116530	MPZDRVMBDAPSSQ-UHFFFAOYSA-N	431.488	8.643	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[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@@]21C	118915757	YMHFKAGSCRHVTB-STRKFKKVSA-N	433.120	7.916	50	50	IKGA	
CCCSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2C)=C(C)N1	19848321	IITAZEVEVIVDRF-QFIPXVFZSA-N	437.996	6.126	50	50	IKGA	
N#C/C(=C\c1ccccc1Cl)c1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1	263639715	FXSRVZDUJQJHKE-VZUCSPMQSA-N	426.250	6.595	50	50	IKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/c3ccccc3Cl)nc3ccccc32)cc1	5350691	QLXKYXQTVDFBDB-VULFUBBASA-N	448.979	5.289	50	50	IKGA	
Cn1c([C@H](Cc2ccccc2)NC(=O)CCCC[C@@H]2CCSS2)nc2ccccc21	253407919	KHFSYTDOYUNZHQ-CTNGQTDRSA-N	439.650	5.687	50	50	IKGA	biogenic
CC/C(=N\NC(=O)c1cc(-c2ccccc2C)nc2ccccc12)c1cc(O)ccc1O	13322342	BPOBXOHGNYZKOW-XAYXJRQQSA-N	425.488	5.166	50	50	IKGA	
N#C/C(=C/c1ccc(COc2cccc(C(F)(F)F)c2)o1)C(=O)NCc1ccccc1	17094770	PNDQXHNJXRMTAV-BOPFTXTBSA-N	426.394	5.101	50	50	IKGA	
N#CC1=C(N)OC2=C(CCC/C2=C\c2c(F)cccc2Cl)[C@H]1c1c(F)cccc1Cl	2111569	AGCYINWGHUZKCZ-ZAHGZRRWSA-N	445.296	6.601	50	50	IKGA	
CCCOc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1	2543053	BCFWRAXZCJWEOJ-WGOQTCKBSA-N	436.895	5.112	50	50	IKGA	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@@]34CC[C@]5(C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	257347306	DPGGKQMEXXPPJG-DRMOFPPSSA-N	430.673	6.698	50	50	IKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)c1cccc(Cl)c1	2584975	DVFXVQGAHCNWNE-BRJLIKDPSA-N	447.705	5.630	50	50	IKGA	
C/C(=N/NC(=O)c1cc(-c2ccc(O)cc2)nc2ccccc12)c1cc(Cl)ccc1O	13322336	SAHHJQIGVMKCNZ-VYYCAZPPSA-N	431.879	5.120	50	50	IKGA	
c1ccc2c(c1)CCc1sc(SSc3nc4c(s3)CCc3ccccc3-4)nc1-2	71769665	VAXHCIMKFFOZBP-UHFFFAOYSA-N	436.652	6.930	50	50	IKGA	
O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(OCc2ccccc2)cc1	1771951	GWYRIHZTNCULJF-ZVHZXABRSA-N	433.558	5.118	50	50	IKGA	
CCOc1cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc(Br)c1OC(C)=O	16361786	MSDOHRFXUHHNQJ-OVCLIPMQSA-N	440.297	5.022	50	50	IKGA	
CC1(C)OC(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C	101021713	NCMVDMRLLIMOQG-UHFFFAOYSA-N	447.579	6.081	50	50	IKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]([C@@H]4C[C@H](Br)[C@@H]3C4)[C@@]1(Cl)C2(Cl)Cl	254635171	ZCXWLYHFCQNFFL-XMRKKDGTSA-N	445.826	5.868	50	50	IKGA	
O=C(N/N=C/c1cccc(Cl)c1Cl)c1ccccc1OCc1ccc(Cl)cc1	2533901	ZPFGIWWDSAPJCR-BRJLIKDPSA-N	433.722	5.990	50	50	IKGA	
CSc1ccc([C@@H]2C(C#N)=C(N)N(c3cccc(Cl)c3C)C3=C2C(=O)CCC3)cc1	1060235	OXDKQGJPVZIHDN-JOCHJYFZSA-N	435.980	5.675	50	50	IKGA	
OB(O)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1	202013045	BEBLXYZXQGRFKD-UHFFFAOYSA-N	441.339	6.170	50	50	IKGA	
Cc1ccc([C@H]2C(C#N)=C(N)N(c3cccc(Br)c3)C3=C2C(=O)CCC3)c(C)c1	1110008	YDUADBBDHJGBEO-QFIPXVFZSA-N	448.364	5.371	50	50	IKGA	
O=C(Nc1ccc(C(=O)N/N=C\c2ccccc2F)cc1)Nc1cccc(C(F)(F)F)c1	19926341	ZZBNYBUXKIRUDJ-WKIKZPBSSA-N	444.388	5.252	50	50	IKGA	
CC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	1202188	BJTDIFOZMQICIP-RCDICMHDSA-N	443.761	6.532	50	50	IKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc2ccccc2nc1Cl	4210433	QSQMRKNHVORYGN-PKOLSWDWSA-N	436.726	5.503	50	50	IKGA	
O=C(N/N=C/c1ccc(OCc2ccc(F)cc2Cl)cc1)c1cc(Cl)ccc1O	17098307	RXQGJBAKJSYMKP-OPEKNORGSA-N	433.266	5.181	50	50	IKGA	
COC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)c2C)cc1	2248741	SZSMJMORXXWILU-UYRXBGFRSA-N	433.895	5.080	50	50	IKGA	
N#CC1=C(N)OC2=C(CSC/C2=C\c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1	12428926	LRJMUNVLMCQCCQ-ULXKQSRTSA-N	427.356	5.886	50	50	IKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)c(OC)c1	102282512	UFZYFMWVYCJIES-YZSQISJMSA-N	444.959	5.769	50	50	IKGA	
COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1cccc(C(F)(F)F)c1	8590709	OKUUEOCCGDFCNP-WOJGMQOQSA-N	449.432	6.233	50	50	IKGA	
CCCCCCCOc1ccc(/C(CCC)=N/NC(=O)[C@@H]2C[C@H]2c2ccccc2)c(O)c1	100026561	WDYAWSCWTYDRCH-VAANPZKOSA-N	436.596	6.166	50	50	IKGA	
C/C(=N\NC(=O)c1sc2cc(Br)ccc2c1Cl)c1cc(C)oc1C	17094607	BXMXLOXZWSTNJX-AWQFTUOYSA-N	425.735	5.681	50	50	IKGA	
COc1ccc2cc(/C=C(\C#N)c3nc(-c4ccc(Cl)cc4)cs3)c(Cl)nc2c1	16310876	QKKOUMPGWCPCNY-CXUHLZMHSA-N	438.339	6.738	50	50	IKGA	
c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1	95713520	YMJAIEYASUCCMJ-UHFFFAOYSA-N	439.498	6.813	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1ccc(O)cc1O	13321549	SMLYZQYOZQHZLY-MZJWZYIUSA-N	431.879	5.120	50	50	IKGA	
Cc1ccc([C@@H]2C(C#N)=C(N)N(c3cccc(Br)c3)C3=C2C(=O)CCC3)c(C)c1	1110009	YDUADBBDHJGBEO-JOCHJYFZSA-N	448.364	5.371	50	50	IKGA	
O=C(COc1cccc(Cl)c1)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	2553633	AIJKZPRASBMZIA-DHRITJCHSA-N	429.303	5.102	50	50	IKGA	
Cc1nn(-c2ccccc2)c2sc(C(=O)N/N=C/c3c(O)ccc4ccccc34)cc12	863675	LAQICULVIKGLBM-AFUMVMLFSA-N	426.501	5.018	50	50	IKGA	
Cc1ccc(C[C@@H]2S/C(=C(/C#N)C(=O)Nc3ccccc3)N(c3ccccc3)C2=O)cc1	2366646	MDNOJTASHHICHT-YDYXIROLSA-N	439.540	5.060	50	50	IKGA	
N#CC1=C(n2cccc2)N(c2ccc(F)c(Cl)c2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1	12360540	KYPSPQUDWLWQKX-HSZRJFAPSA-N	444.897	5.679	50	50	IKGA	
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2ccc(Cl)cc2)c1	19912725	QSYWTAWGKQJRFU-JFLMPSFJSA-N	444.922	5.030	50	50	IKGA	
CC(=O)NNc1nc(C)c(C(/C=C/c2ccc(Cl)cc2)=N/Nc2ccccc2)s1	25573536	KDPPSPGPRQTRLP-UBZBHGFHSA-N	425.945	5.098	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)[C@@H]2c1ccccc1	705491	MDZSXDZQFPSYKV-NRFANRHFSA-N	448.364	5.390	50	50	IKGA	
CC(C)c1cc(C(=O)N/N=C/c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)cs1	19644546	IHWUHMQIUMBQCJ-KKMKTNMSSA-N	446.494	6.233	50	50	IKGA	
CC(C)Oc1ccccc1-c1cc(C(=O)N/N=C/C=C/c2ccco2)c2ccccc2n1	2104783	DHBAKNHMNUDBMU-SANDFDRKSA-N	425.488	5.711	50	50	IKGA	
CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1	2121596	MXRZMCQXMYYJTF-LZYBPNLTSA-N	442.862	5.307	50	50	IKGA	
COc1cccc(COc2ccc(Cl)cc2/C=N/NC(=O)c2cn(C)c3ccccc23)c1	19646655	SGVYZDWKNHNPAG-MZJWZYIUSA-N	447.922	5.183	50	50	IKGA	
C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1	245226559	CJEOMUGDAHZTAV-BSQCVSGTSA-N	431.363	5.849	50	50	IKGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2nc3ccccc3s2)cc1C	16701236	ILVTXMUBLJNVSZ-HKWRFOASSA-N	448.551	6.530	50	50	IKGA	
COC(=O)c1cccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc4ccccc4c3)c2C)c1	22130593	CHYRNCFVSFEKOX-OYKKKHCWSA-N	449.510	5.580	50	50	IKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2cccc(C)c2)cc1	2543269	JPFOWLJMWJPEDZ-OGLMXYFKSA-N	438.483	5.140	50	50	IKGA	
O=C(N/N=C/c1cccc2ccccc12)c1cc(-c2ccc(OCc3ccccc3)cc2)n[nH]1	5319197	DEOLLYZAGNPFSI-RDRPBHBLSA-N	446.510	5.573	50	50	IKGA	
C[C@H](/C=N\NC(=O)c1csc2c1CC[C@H](C(C)(C)C)C2)Cc1ccc2c(c1)OCO2	17095079	SKQUBUCBSGIHBH-MUVRWMNKSA-N	426.582	5.222	50	50	IKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(F)cc2)cc1	2531089	XZRGDMGOGCVBIH-LQKURTRISA-N	426.447	5.270	50	50	IKGA	
CSc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4cccs4)ccc32)cc1	1775975349	HNOYKLGPBWCLFG-BDTMADQZSA-N	446.553	5.307	50	50	IKGA	
Cc1ccc(OCC(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)cc1	4259883	AMLHCCRTZOLUHY-MUFRIFMGSA-N	442.490	5.395	50	50	IKGA	
N#C/C(=C\C=C\c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc(Cl)cc2Cl)cs1	16671784	XMNZJSYCPBJKAT-GKBVPRJTSA-N	428.300	6.645	50	50	IKGA	
CC1(C)[C@H]2C(c3ccccc3)=C(Br)[C@@H]([C@H]2Br)[C@@H]1c1ccccc1	216357403	JWRUYWPCMHKSQC-CGBFIWBNSA-N	432.199	6.626	50	50	IKGA	
COc1ccc(/C=C/C(=O)Oc2ccc(/C=C(\C#N)c3ccc(Cl)cc3)cc2OC)cc1	1808343	ACPUEHRZTROZQQ-KJTSZKGLSA-N	445.902	6.040	50	50	IKGA	
COc1ccc(-c2csc(/C(C#N)=C\Nc3cc(Cl)cc(Cl)c3)n2)cc1OC	16960063	JKYGRBTZHJSIKR-RAXLEYEMSA-N	432.332	6.111	50	50	IKGA	
O=P(Oc1ccccc1)(Oc1ccccc1)[C@@H](Cl)c1ccc(Br)cc1	45028210	ZSYMFYMYJVSPDH-LJQANCHMSA-N	437.657	7.038	50	50	IKGA	in-vitro
[N-]=[N+]=N/C=C(\NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	104232308	OFGROHZVHXJQSC-YYADALCUSA-O	449.474	5.520	50	50	IKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccccc3F)o2)c(Br)c1	334163510	VJMQLZYAUKLFCY-SDNWHVSQSA-N	425.257	5.702	50	50	IKGA	
CCOc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(Cl)c3Cl)o2)c1	1195610	FUWBAFQZBOGICK-SDNWHVSQSA-N	427.287	6.198	50	50	IKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl	2518691	NVMBTCHAJWKEHI-LGJNPRDNSA-N	436.298	5.389	50	50	IKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2c[nH]c3ccc(Br)cc23)cc1	4209898	OHOYILHHSUHMEN-DHRITJCHSA-N	435.325	5.102	50	50	IKGA	
CCCCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2OCCC)C(C#N)=C(N)O3)cc1	8854879	BQRJPBUEQPQMKX-QFIPXVFZSA-N	444.535	5.263	50	50	IKGA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	248382601	XMTKPEYPGQAHCU-ZMEKTPQZSA-N	430.749	7.545	50	50	IKGA	biogenic,in-vitro
CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2OC)ccc1OC(=O)C1CCCCC1	19647292	IHIDUQNDTIPEGV-HMMYKYKNSA-N	448.519	5.125	50	50	IKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1	4209654	KERRFBIJXWWTKU-DHRITJCHSA-N	427.287	5.285	50	50	IKGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/C(Cl)=C/c2ccccc2)[nH]n1	945756	IINQRKWPTRQXSP-ZKCKBCQTSA-N	430.895	5.234	50	50	IKGA	
N#C/C(=C/c1cn(Cc2ccc(F)cc2Cl)c2ccccc12)c1nc2ccccc2[nH]1	13942838	IJPXWGLLMMCTNC-BOPFTXTBSA-N	426.882	6.423	50	50	IKGA	
C[C@@]12CCC3(CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C#N)O[Si](C)(C)C)OCCO3	253527916	RWJNBTHURCCYMN-IHRMTKCFSA-N	429.677	5.806	50	50	IKGA	
CCOC(=O)N/N=C(/C)[C@@H]1[C@@H](CC)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	823241515	KYGNNLDSEWCYTO-GMRDICBESA-N	430.633	5.684	50	50	IKGA	
Cc1ccccc1NC(=O)/C(C#N)=C\c1cc(C)n(-c2sc3c(c2C#N)CCCC3)c1C	9007553	PCEYMWMNOOSSEC-MOSHPQCFSA-N	440.572	5.760	50	50	IKGA	
C/C(=N\NC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1)c1cccc(Br)c1	12343088	WJJZPAVSSIDLCC-KDPMPHTCSA-N	433.349	5.296	50	50	IKGA	
Cc1nn(-c2ccccc2)c2sc(C(=O)N/N=C/c3ccc(Cl)cc3Cl)cc12	1923675	SNWMEDUWALMZFB-FOKLQQMPSA-N	429.332	5.466	50	50	IKGA	
O=C(Oc1ccccc1/C=N/NC(=O)C1CCCCC1)c1sc2ccccc2c1Cl	2542571	JPEUFUGAWVYJMS-AFUMVMLFSA-N	440.952	5.804	50	50	IKGA	
CCOc1cc(/C=C(\C#N)c2nc(-c3ccc(Br)cc3)cs2)ccc1O	13027838	ILDHBQJKPQKXLS-OQLLNIDSSA-N	427.323	5.741	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(O)c(OC)c1	102314131	LSYWTAQGUIIHQF-HPNDGRJYSA-N	432.649	7.112	50	50	IKGA	
C[C@]12CC[C@@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@@]2(C#N)O[Si](C)(C)C	252694925	RWJNBTHURCCYMN-JEYZWYLSSA-N	429.677	5.806	50	50	IKGA	biogenic
Cc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(OCc4ccccc4C)c2)C(C#N)=C(N)O3)cc1	622862	DRFRMOCHTNAJHK-DEOSSOPVSA-N	448.526	5.491	50	50	IKGA	
CCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)ccc1OCc1cccc([N+](=O)[O-])c1	16319744	QZSJNUNFECTMFQ-NDENLUEZSA-N	434.879	6.290	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)NN=C1CC(C)(C)NC(C)(C)C1	100037732	QTUIZXGZCCZPJJ-UHFFFAOYSA-N	435.741	7.661	50	50	IKGA	
C[C@H](c1ccc2c(c1)C(C)(C)CO2)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100697391	ORGBXZYWGAIGTO-HSZRJFAPSA-N	437.543	6.412	50	50	IKGA	
O=C(N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)c1cc2ccccc2cc1O	1877923	HPVMUSSRKOYNKA-BRJLIKDPSA-N	425.271	5.876	50	50	IKGA	
CCOC(=O)N/N=C(/C)[C@@H]1[C@H](CC)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857741697	KYGNNLDSEWCYTO-YYKIHKGVSA-N	430.633	5.684	50	50	IKGA	
Cc1ccc(N2C(N)=C(C#N)[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)cc1C	1075472	DKYSVKYMUVNFCL-QHCPKHFHSA-N	442.519	5.153	50	50	IKGA	
CCc1ccc(-c2cc(C(=O)N/N=C(\C)c3cc(O)ccc3O)c3ccccc3n2)cc1	13321415	UMCHNEDHBUACMM-LQKURTRISA-N	425.488	5.029	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	257350255	VXOZCESVZIRHCJ-LFHRMCCBSA-N	428.657	6.474	50	50	IKGA	
Cc1ccsc1[C@H]1C(C#N)=C(N)N(c2cccc(Cl)c2C)C2=C1C(=O)CC(C)(C)C2	1436461	UMOFBHMZQMNANT-FQEVSTJZSA-N	437.996	5.959	50	50	IKGA	
CCOc1cc(/C=C(/C#N)c2nc3ccccc3s2)cc(Cl)c1OCc1ccccc1	16116067	LIKJVJFDPXIOQQ-UNOMPAQXSA-N	446.959	6.992	50	50	IKGA	
C[C@]12CC[C@H](OCOCc3ccccc3)[C@H]1C[C@H](Br)[C@]1(C)O[C@@H]2[C@@H]2CC=C[C@@H]21	101141585	OBPCRPILPQIEJG-NDNKHDAHSA-N	447.413	5.479	50	50	IKGA	
COc1ccc(/C=N/NC(=O)c2cccc3ccccc23)cc1COc1ccc(C#N)cc1	2090549	VFOZZZPQBHBYEB-STBIYBPSSA-N	435.483	5.063	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)[C@H]1c1ccccc1Cl	1199379	NAZAJQSOKFLKGK-HSZRJFAPSA-N	436.964	5.550	50	50	IKGA	
C=CCOc1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1	2520959	IKMZCWUQTJFBSX-DEOSSOPVSA-N	425.532	5.192	50	50	IKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccc(Cl)c1	4210474	HJLIOYWAAQFVFF-BRJLIKDPSA-N	447.705	5.630	50	50	IKGA	
O=P(CCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	1569437	YIMUMKVZUBHTPB-UHFFFAOYSA-N	430.424	5.015	50	50	IKGA	biogenic
O=C(N/N=C/c1ccccc1O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12	2089871	OKJKAUSQIYNKGP-LGJNPRDNSA-N	436.298	5.678	50	50	IKGA	
CCCc1cc(C(=O)N/N=C/c2cc(Br)ccc2OCCC(C)C)cs1	17101241	WPVCXZCINIIJBL-WSDLNYQXSA-N	437.403	5.652	50	50	IKGA	
CCCCCCCCCCCCSC1=C(C#N)C2(CCN(C)CC2)[C@H](C#N)C(=O)N1	100646501	XIMWMUVHOWYDMM-HXUWFJFHSA-N	430.662	5.357	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(N)=C(C#N)[C@@H]2c1ccc([N+](=O)[O-])cc1	1076622	BXCKWZRJJHNNTC-NRFANRHFSA-N	448.910	5.189	50	50	IKGA	
C/C(=N\NC(=O)c1cccc2ccccc12)c1ccc(NC(=O)c2cccc(F)c2)cc1	8455946	UTSYGBKDGRSCSO-STBIYBPSSA-N	425.463	5.385	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)[C@@H]1c1sccc1C	19759382	NXGXSNQTRZHRIP-FQEVSTJZSA-N	426.538	5.097	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@H](O)CC[C@@]5(C)[C@H]3CC[C@]12C)OO4	257350256	VXOZCESVZIRHCJ-WXJPHLOISA-N	428.657	6.474	50	50	IKGA	
O=C(CCn1c2ccccc2c2ccccc21)N/N=C/C(Br)=C/c1ccccc1	1746080	HBOSTFWAVPUHEX-HRDZTEILSA-N	446.348	5.723	50	50	IKGA	
CCCCCOc1ccc(/C=N/NC(=O)CCn2c3c(c4ccccc42)CCCC3)cc1	2374401	HGCRATDBLGSTGY-VFCFBJKWSA-N	431.580	5.630	50	50	IKGA	
O=C(N/N=C/c1ccc(OCc2ccccc2Cl)cc1)c1ccc(Br)cc1	253470695	ORHFXJBORADFPE-ZMOGYAJESA-N	443.728	5.445	50	50	IKGA	
CCN(CC)c1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	853791	MCHNALAQIYTEHD-IDISGSTGSA-N	441.575	5.427	50	50	IKGA	
N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)C(=O)Nc1cccc2ncccc12	943073	RFDDNINWPNXLOG-WYMLVPIESA-N	434.282	6.347	50	50	IKGA	
COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1	2576477	FCCSSUHXBIWDGW-DHRITJCHSA-N	429.303	5.345	50	50	IKGA	
CCc1ccc(N2C(N)=C(C#N)[C@@H](c3ccc([N+](=O)[O-])s3)C3=C2CC(C)(C)CC3=O)cc1	12413355	JIWWVHLLGJAMBE-NRFANRHFSA-N	448.548	5.160	50	50	IKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2ccccc2Cl)cc1	2521955	QETAXRJKUMGNDM-JFLMPSFJSA-N	444.922	5.030	50	50	IKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1Br	2934660	GESFMDZABQJGTP-MFKUBSTISA-N	445.320	5.066	50	50	IKGA	
N#CC1=C(n2cccc2)N(c2ccc(F)c(Cl)c2)C2=C(C(=O)CCC2)[C@H]1c1ccsc1	12360541	YSJRBXOBDGASFX-QFIPXVFZSA-N	449.938	6.345	50	50	IKGA	
COc1cccc(Cn2cc(/C=C(\C#N)C(=O)Nc3c(C)cc(C)cc3C)c3ccccc32)c1	20344402	QCKUQVZZKJKDCB-HZHRSRAPSA-N	449.554	6.169	50	50	IKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)c1cc2ccccc2cc1O	2584716	DHWZTJVTWLQAHP-JFLMPSFJSA-N	444.874	5.182	50	50	IKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)C(C#N)=C(SCc2ccncc2)N1	4075093	KIFWNTQLRVLOHA-DEOSSOPVSA-N	438.556	5.350	50	50	IKGA	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C[C@@H]1I	257348139	BRIGFVPKSRVNOO-ZKHSGZSQSA-N	444.397	5.764	50	50	IKGA	
COc1ccc(OC)c([C@@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1	844526	JVWKPXYNHURFQV-UPCLLVRISA-N	434.923	5.242	50	50	IKGA	
CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1	1130997	LLMTXLXTKZPTFK-DEDYPNTBSA-N	441.892	5.115	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)[C@H]2c1ccc(C(C)(C)C)s1	1435785	VMDFJLUNVWUYJB-QFIPXVFZSA-N	431.605	5.986	50	50	IKGA	
Cc1cc(/C=C(/C#N)C(=O)Nc2ccc3ccccc3c2)c(C)n1-c1ccc(C(=O)O)cc1	2302932	AKGZMVNPXPGLNP-UCQKPKSFSA-N	435.483	5.491	50	50	IKGA	
CC(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccccc4)cc3)n[nH]2)cc1	5297216	YEPDOZBATZZCGM-OGLMXYFKSA-N	438.531	5.543	50	50	IKGA	
CCSc1ccsc1[C@H]1C(C#N)=C(N)N(c2cccc(C)c2)C2=C1C(=O)CC(C)(C)C2	2910563	FDIGEBVZZSFBKC-NRFANRHFSA-N	449.645	6.109	50	50	IKGA	
COc1ccc(Br)cc1C(=O)N/N=C/c1c2ccccc2cc2ccccc12	8781316	JYRDUDJFUNPHCY-AFUMVMLFSA-N	433.305	5.528	50	50	IKGA	
COc1cc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)cc(Cl)c1OCc1ccccc1	16383908	NHVJPVKGCADVKE-ODLFYWEKSA-N	429.907	6.177	50	50	IKGA	
O=C(N/N=C/c1ccccc1)c1cc(-c2ccccc2OCc2ccccc2Cl)n[nH]1	9110593	WZNCRXUAOGLPEH-CVKSISIWSA-N	430.895	5.073	50	50	IKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(C)c2)cc1	4282578	FTPJXXRAIQNGSK-MTDXEUNCSA-N	438.531	5.400	50	50	IKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)cc1	102279978	AQAVOSQDEFTCPC-NHFJDJAPSA-N	438.568	5.895	50	50	IKGA	
N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1sccc1C#N	17094836	CRMDCODBCGYRLA-WOJGMQOQSA-N	426.476	5.308	50	50	IKGA	
CC(=O)C1=C(C)NC(SCc2cccc([N+](=O)[O-])c2)=C(C#N)[C@H]1c1sccc1C	1199439	FVLCOWMJBYIEDG-LJQANCHMSA-N	425.535	5.183	50	50	IKGA	
Cc1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c(C)c1	2846499	LBLRGXMZUIFOMP-QFIPXVFZSA-N	437.465	5.627	50	50	IKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc2ccccc2nc1Cl	4210434	QSQMRKNHVORYGN-SCWWFSKWSA-N	436.726	5.503	50	50	IKGA	
N#C/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1ccc(Cl)cc1	6997820	NKCUFVZKZOFSHI-XFXZXTDPSA-N	428.231	5.707	50	50	IKGA	
CCC/C(=N\NC(=O)c1cc(C2CC2)nc2ccc(Br)cc12)c1cccs1	8454726	NMOJQLCFDMJLQE-HKOYGPOVSA-N	442.382	5.870	50	50	IKGA	
O=C(N/N=C/c1cccs1)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1	9089092	GKJBQXJAFKJCHF-ZMOGYAJESA-N	436.924	5.135	50	50	IKGA	
N#CC1=C(SCc2ccc(Cl)cc2)NC(=O)C[C@H]1c1cccc(Br)c1	9089329	ALUAZLJGZCXKBO-INIZCTEOSA-N	433.758	5.375	50	50	IKGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3s2)c(C)c1	16192916	ZPIFAZGXMGNUHA-XDJHFCHBSA-N	448.551	6.530	50	50	IKGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2nc3ccccc3s2)c(C)c1	16728807	ZPIFAZGXMGNUHA-CYVLTUHYSA-N	448.551	6.530	50	50	IKGA	
CN(C)c1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	95749433	PKCPRXOSDZNGIZ-UHFFFAOYSA-N	449.514	5.027	50	50	IKGA	
Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1ccc(COc2ccccc2Cl)o1	17095279	FNMZVSYGGKMUSU-XNTDXEJSSA-N	427.287	6.020	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1)c1ccc(Cl)cc1Cl	5353917	KETJLSRPJXHMSC-UVHMKAGCSA-N	449.341	5.789	50	50	IKGA	
O=C(N/N=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1)c1ccncc1	13751248	FOIRKSZLPDJKKQ-LQYQJCSBSA-N	445.526	5.201	50	50	IKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3cc4cc(OC)ccc4nc3Cl)n2)cc1	16511478	SCZRZBVPNVEYNI-WOJGMQOQSA-N	447.947	6.483	50	50	IKGA	
O=C(O)Cc1ccc(N/C=C/[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	888105470	XWGWCHKRUOBXNA-QZQOTICOSA-O	438.487	5.191	50	50	IKGA	
Cc1cccc(C(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)c1	4210781	WZZPKVZQXJUQPQ-VULFUBBASA-N	448.931	5.846	50	50	IKGA	
C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccc(C)cc1)c1ccc(NC(=O)c2csc(C)c2)cc1	13321999	NFRKEFNLGGMKDN-LTLIVYQWSA-N	431.561	5.261	50	50	IKGA	
COC(=O)c1cccc(Cn2cc(/C=C(/C#N)c3nc4ccccc4[nH]3)c3ccccc32)c1	16194266	XKQAZTDDMTYGBL-ZHZULCJRSA-N	432.483	5.417	50	50	IKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1ccccc1OCc1ccccc1	2898117	QLISUXYDJRPTNQ-NDZAJKAJSA-N	430.507	6.336	50	50	IKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2nc(O)c3ccccc3n2)cc1F	16736643	SZJRLTKFIHJTPD-UYRXBGFRSA-N	447.473	5.700	50	50	IKGA	
COc1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	2776037	XTDBUSOBUKXNPL-BXKMTCNYSA-N	434.923	5.242	50	50	IKGA	
COc1cccc(C(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)c1	4259498	SPRNNPTWWSIQAC-LQKURTRISA-N	428.463	5.330	50	50	IKGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2nc3ccccc3[nH]2)cc1OC	6282477	XIXGIZQFMZSWIG-RGEXLXHISA-N	447.498	5.497	50	50	IKGA	
C/C(=N/NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	253531191	UVRRRKXFKURMGX-PSXLQVJBSA-N	437.628	5.207	50	50	IKGA	biogenic
COc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3ccccc3C#N)c3ccccc23)cc1	1191634	CVIBWTZECHKCFE-KGENOOAVSA-N	432.483	5.116	50	50	IKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)C(C#N)=C(SCc2ccccc2)N1	4005760	NXKKHSKPFYGWLL-RUZDIDTESA-N	437.568	5.955	50	50	IKGA	
CCc1cc(C(=O)N/N=C/c2ccccc2OCc2cccc(C(F)(F)F)c2)cs1	17097915	SWGUMFUOVWJKHQ-RPPGKUMJSA-N	432.467	5.672	50	50	IKGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2c(Cl)cc(Cl)cc2Cl)o1	625608	PAJNTPJDYOIFEI-KRWDZBQOSA-N	435.694	5.722	50	50	IKGA	
CCOc1c(I)cc(/C=C(\C#N)c2ccc(Cl)cc2)cc1OC	2849350	AMVKMGFYKBNRNU-RIYZIHGNSA-N	439.680	5.416	50	50	IKGA	
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccc(NC(=O)c2ccc(Cl)s2)cc1	8454275	MHBOIXIRRGUIRO-XKMGHJTCSA-N	437.952	5.298	50	50	IKGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3cc(Br)ccc3OCc3ccccc3)nc2c1	8989792	HGAATSFUORKAOV-XDHOZWIPSA-N	444.332	6.277	50	50	IKGA	
CCCCCC1CCC(c2ccc(C(=O)NNC(=O)c3ccc(Cl)cc3)cc2)CC1	51165204	ZKDVQEOTUVIQQO-UHFFFAOYSA-N	426.988	6.269	50	50	IKGA	
CC1=C(C#N)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	1202192	BJTDIFOZMQICIP-FPTDNZKUSA-N	443.761	6.532	50	50	IKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccs2)cc1	4230032	VLZJCAVEFWHGKM-PCLIKHOPSA-N	430.533	5.154	50	50	IKGA	
Cc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(C)n1-c1sc2c(c1C#N)CCCC2	16319980	AGSVJCOINHRZJR-UNOMPAQXSA-N	428.517	5.879	50	50	IKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2cccc(Cl)c2)cc1	2584931	NNVQUJCEGFQRAT-LQKURTRISA-N	442.902	5.785	50	50	IKGA	
COc1ccc(-c2csc(/C(C#N)=C\Nc3cc(Cl)ccc3Cl)n2)cc1OC	13766220	KTUXZXNOIKMZCX-RAXLEYEMSA-N	432.332	6.111	50	50	IKGA	
CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1	16676330	UUVCJVABFMWPID-NRFANRHFSA-N	437.546	5.363	50	50	IKGA	
CN(C)c1ccc(/C=C(\C#N)c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)cc1	3997869	RTDLCVLVPPWVFV-CPNJWEJPSA-N	449.535	6.200	50	50	IKGA	
N#C/C(=C\c1ccc(OCC(N)=O)cc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	9349094	HFQCDUSLTWNENG-VGOFMYFVSA-N	430.316	5.045	50	50	IKGA	
CCCCOc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3O)nc3ccccc23)cc1	19629737	QHLJOWAGXDKAAK-MTDXEUNCSA-N	439.515	5.550	50	50	IKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(N(C)c4ccccc4)cc3)cc2)cc1	220980909	JETGLFXYHGSHLR-TWKHWXDSSA-N	449.554	6.106	50	50	IKGA	
O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)[nH]n1	9360716	PDKUEYXLPBLBNM-MZJWZYIUSA-N	448.885	5.212	50	50	IKGA	
C/C(=N\NC(=O)CCn1c2ccccc2c2ccccc21)c1ccc(Br)cc1	33957533	AFBPZNZRNHTVGG-PCLIKHOPSA-N	434.337	5.488	50	50	IKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/C(C)=C\c1ccccc1	102284747	LKZHNKVWJDUSCL-OPBFXPICSA-N	427.633	6.009	50	50	IKGA	
N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N	5596979	LRZKIEKWDAVUJQ-RCCKNPSSSA-N	440.510	5.393	50	50	IKGA	
O=C(N/N=C/C(Br)=C/c1ccccc1)c1cc(-c2cccc3ccccc23)n[nH]1	15723183	IEIDUDKYLCIOTK-KPXPLDDESA-N	445.320	5.382	50	50	IKGA	
C[Si](C)(C)O[C@H](c1ccccc1)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	169816656	DGXCPXHCKFACQG-MRXNPFEDSA-N	428.646	7.895	50	50	IKGA	
Cc1ccc(NC=C(C#N)c2nc(-c3cc4cc([N+](=O)[O-])ccc4oc3=O)cs2)c(C)c1	2049274204	OKFQFTBTAZDERM-UHFFFAOYSA-N	444.472	5.418	50	50	IKGA	
CC(C)c1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccccc3)s2)cc1	1798439	HJWIXFKRFDLMTB-WSDLNYQXSA-N	442.635	5.196	50	50	IKGA	
C=CCOc1cccc(/C=N/NC(=O)CCCCCCCCCCCCCCCCC)c1	102290042	JEEJRTHCHRGTCK-XLVZBRSZSA-N	442.688	7.963	50	50	IKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c1	6573651	HDTADNCXZDLOGY-UVTDQMKNSA-N	437.839	5.453	50	50	IKGA	
Cc1cccc(N2C(N)=C(C#N)[C@H](c3ccc(Br)cc3)C3=C2CCCC3=O)c1	1022617	UZCGFIGHJJYYFI-NRFANRHFSA-N	434.337	5.062	50	50	IKGA	
CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)[C@H]1c1ccccc1Cl	16676385	SQHRLFWIDJFANG-OAQYLSRUSA-N	426.994	6.108	50	50	IKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)Cc2ccccc2)cc1	4230270	RJZUGRYQCVOWLP-TURZUDJPSA-N	438.531	5.021	50	50	IKGA	
COc1cc(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)ccc1OCc1ccccc1	9075648	UFSYCHPNGHGQTD-FYJGNVAPSA-N	442.515	6.601	50	50	IKGA	
N#C/C(=C/c1ccc(-c2ccccc2)o1)c1nc(-c2ccc(Br)cc2)cs1	22343314	WMZKATPCPBVGAX-ATVHPVEESA-N	433.330	6.897	50	50	IKGA	
CCc1ccc(C(=O)CSC2=C(C#N)[C@@H](c3ccc(CC)cc3)C(C(C)=O)=C(C)N2)cc1	1199004	WRLVZBUUUVPCQE-AREMUKBSSA-N	444.600	5.712	50	50	IKGA	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2332918492	VXOZCESVZIRHCJ-FDNXFJAOSA-N	428.657	6.474	50	50	IKGA	
COc1cc(/C=C(/C#N)c2nc3ccccc3s2)cc(Br)c1OC(C)C	12382736	PUIHAMABUOVFRJ-ZSOIEALJSA-N	429.339	5.919	50	50	IKGA	
CCOC(=O)/C(C#N)=C1/CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	253501665	VNWWMZKAASJVJP-JFGUBFSYSA-N	425.569	5.264	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	257350253	VXOZCESVZIRHCJ-DNMFWRNFSA-N	428.657	6.474	50	50	IKGA	
CCO[P@](=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1N1CCC(C)CC1	1857800263	FHYNHHPYVPOGHK-SSEXGKCCSA-N	444.899	5.497	50	50	IKGA	
COc1ccc(-c2csc(C(C#N)=CNc3cccc(C(F)(F)F)c3)n2)cc1OC	2049274208	ZQHMAIRFHSGPDW-UHFFFAOYSA-N	431.439	5.823	50	50	IKGA	
N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1nc(O)c2ccccc2n1	16293676	VNNHTKBUAPZXQX-NBVRZTHBSA-N	449.901	5.906	50	50	IKGA	
C=C[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C	209819991	DIWFKPSCXRBTGZ-OAQYLSRUSA-N	439.672	5.032	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccnc1)C(N)=C(C#N)[C@@H]2c1ccc(C(F)(F)F)cc1	667641	ITGZPDPAGHNYOF-FQEVSTJZSA-N	438.453	5.041	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1c(Cl)cccc1Cl	102287745	LIBNCKUMPFJVPS-LGUFXXKBSA-N	427.460	7.925	50	50	IKGA	
CC(=O)Nc1ccc(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)cc1	1814425	DIFGJNUGFGBKDS-RVDMUPIBSA-N	439.338	5.508	50	50	IKGA	
Cc1ccc(-c2ccc(/C=N\NC(=O)[C@@H]3COc4cc5ccccc5cc4O3)o2)cc1Cl	12362625	ATPSZTJRNOGKCK-LIYRDEPISA-N	446.890	5.352	50	50	IKGA	
C/C(=N\NC(=O)c1cc(C2CC2)nc2ccc(Br)cc12)c1ccc(Cl)s1	19648131	JYQDBQKSVNAEQU-AUEPDCJTSA-N	448.773	5.744	50	50	IKGA	
O=C(CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31)NN=Cc1ccco1	252427948	LKWBSDOCWMWFJX-RUZDIDTESA-N	444.579	5.125	50	50	IKGA	
O=C1C=CC=C/C1=C/C=C1/C=CN(CCCCI)c2ccccc21	334157400	NJIYASCKLWWTHY-WHYMJUELSA-N	429.301	5.240	50	50	IKGA	
COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCCCl)c1	334162883	FWNCNIJNLVZZES-VWLOTQADSA-N	430.935	6.018	50	50	IKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1	4230067	PHMCKNXOTFVDDR-WGOQTCKBSA-N	443.528	5.139	50	50	IKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cc4ccccc4o3)cc2)cc1	4259920	RTBFXQDCNODLRX-WPWMEQJKSA-N	442.471	5.205	50	50	IKGA	
N#C/C(=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)S(=O)(=O)c1ccccc1	8717323	QNOHBEJYQXZWHJ-KQWNVCNZSA-N	443.499	5.896	50	50	IKGA	
CCN(CC)c1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	853792	MCHNALAQIYTEHD-KDYSTLNUSA-N	441.575	5.427	50	50	IKGA	
C[C@H](/C=N\NC(=O)c1csc2c1CC[C@@H](C(C)(C)C)C2)Cc1ccc2c(c1)OCO2	17095081	SKQUBUCBSGIHBH-OLACRTPESA-N	426.582	5.222	50	50	IKGA	
C=C[Si](C)(C)O[Si](O[Si](C)(C)C=C)(O[Si](C)(C)C=C)O[Si](C)(C)C=C	169747831	JMTMWSZLPHDWBQ-UHFFFAOYSA-N	432.890	5.210	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@H]2c1cccs1	1436399	JJDRUOQXFDESHA-IBGZPJMESA-N	443.494	5.708	50	50	IKGA	
Cc1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3Br)C3=C2C(=O)CCC3)s1	1108629	OFIDSJVYWMUQKO-LJQANCHMSA-N	440.366	5.124	50	50	IKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(Cl)cc1	2584990	HGNOIELBWZIIGX-BRJLIKDPSA-N	447.705	5.630	50	50	IKGA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@H]3c2ccc(Br)cc2)cc1	848100	FTHPVRWDSHOVQC-UZUQRXQVSA-N	449.348	5.343	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@H]2c1cccnc1	25781704	IPBDYWDURJTYDU-HXUWFJFHSA-N	438.453	5.041	50	50	IKGA	
CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	100195505	LFCGGILZHBVQQJ-PXNMLYILSA-N	443.850	5.517	50	50	IKGA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)Cl)CC[C@]4(C)[C@@H]3CC[C@@]21C	253528241	QNEPTKZEXBPDLF-DPKALAFNSA-N	449.119	8.772	50	50	IKGA	
C[C@@]1(CBr)Cn2c(nc3scc(-c4ccc(Cl)cc4)c3c2=O)S1	1050691	MCGKTJFCPHFYLA-MRXNPFEDSA-N	427.776	5.038	50	50	IKGA	
N#C/C(=C\c1cn(Cc2c(F)cccc2Cl)c2ccccc12)c1nc2ccccc2[nH]1	9187163	OHTSYTSZIWRSLN-FOWTUZBSSA-N	426.882	6.423	50	50	IKGA	
CCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)c(OCC)c1	16671739	BTTTZVBBOZHWMY-WOJGMQOQSA-N	436.533	5.689	50	50	IKGA	
CN(Cc1ccccc1)N1C(=O)[C@](CCCBr)(c2ccccc2)c2ccccc21	71767544	UGVTXTLFGBJFIR-RUZDIDTESA-N	449.392	5.541	50	50	IKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](Br)CC[C@]4(C)[C@@H]3CC[C@]12C	256450551	WDRGNJZPWVRVSN-RACBGXLOSA-N	449.561	8.791	50	50	IKGA	
COc1cc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCc1ccccc1	1176377	COFQPQIGILBZPM-SANMLTNESA-N	434.495	5.646	50	50	IKGA	
C/C(=N\NC(=O)c1c(O)ccc2ccccc12)c1cccc(NC(=O)c2ccccc2C)c1	13322049	FWJZFZMSHHQALL-RDRPBHBLSA-N	437.499	5.260	50	50	IKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccccc1OCC	102288225	LREHVKJYXGSFPL-NHFJDJAPSA-N	431.621	5.353	50	50	IKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(C)cc3)[nH]n2)cc1	102302504	UEHJXIJGASODAZ-SGWCAAJKSA-N	446.595	6.278	50	50	IKGA	
CN(C)/C=C(\c1nc2ccccc2[nH]1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	106778319	KLZBGUKKNMLOJS-XAYXJRQQSA-N	448.530	5.417	50	50	IKGA	
COc1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OCc1ccccc1	19800655	TXLIBUGNXABJBO-RUZDIDTESA-N	428.532	5.402	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12	2228906	SKSCSNDPYURYTK-AFUMVMLFSA-N	430.851	5.227	50	50	IKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3cc(Cl)ccc3C)C3=C2C(=O)CC(C)(C)C3)cc1	2871212	GDSJVIIBZFPMRP-QHCPKHFHSA-N	447.966	5.598	50	50	IKGA	
Cc1cc([C@@H]2C(C#N)=C(N)N(c3ccccc3[N+](=O)[O-])C3=C2C(=O)CC(C)(C)C3)c(C)s1	4143490	VZLSKTDVVAOXQL-OAQYLSRUSA-N	448.548	5.214	50	50	IKGA	
CCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1	84796201	NFUKIPSAYRSGDZ-GHRIWEEISA-N	443.484	5.070	50	50	IKGA	
O=C(N/N=C/c1cccc(Br)c1)c1cc(-c2ccccc2)nc2ccccc12	2317407	YORCXLQIXSQHER-MFKUBSTISA-N	430.305	5.428	50	50	IKGA	
COc1ccc(/C=C(/C(=O)c2ccc(Cl)cc2)N2C=CC=CC2=C(C#N)C#N)cc1OC	6009966	YFWRGMFYNJSRPJ-XKZIYDEJSA-N	443.890	5.268	50	50	IKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Cl)[C@@]4(Cl)CCCC[C@]4(C)[C@H]3CC[C@@]12C	257350413	XGSMUUAKGGNLHB-RJVRFGKZSA-N	441.571	9.077	50	50	IKGA	
Cc1cc(C)cc(P([C]2[CH][CH][CH][C]2[C@H](c2ccccc2)N(C)C)c2cc(C)cc(C)c2)c1	100032619	MREDGFPVQWILNA-PMERELPUSA-N	438.575	6.389	50	50	IKGA	
CNc1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100732651	RCPAAJUOSHNOEH-UHFFFAOYSA-N	435.487	5.003	50	50	IKGA	
CCOC(=O)/C(C#N)=C1/CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253501663	VNWWMZKAASJVJP-CFUATYKHSA-N	425.569	5.264	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)c(Cl)c1)C(N)=C(C#N)[C@@H]2c1cccs1	707326	IRGAHCZIJTYLNL-LJQANCHMSA-N	444.387	5.996	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc3ccccc3c2)=C(C#N)[C@H]1c1cccs1	1199235	AQRLLOCATFNRPD-DEOSSOPVSA-N	444.581	5.802	50	50	IKGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccc(Br)cc1	2568882	IHMHAWVHOQKONI-ZMOGYAJESA-N	443.728	5.445	50	50	IKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccccc1	3095198	XHFBJNCLECFYAI-AFUMVMLFSA-N	434.904	5.538	50	50	IKGA	
O=C(N/N=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1)c1ccncc1	9462890	FOIRKSZLPDJKKQ-QNBFMKIVSA-N	445.526	5.201	50	50	IKGA	
Cc1cccc(C(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)c1	2532308	KDMJUJHPXDGYFW-LQKURTRISA-N	442.902	5.785	50	50	IKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/c3ccc(C)s3)nc3ccccc32)cc1	5350273	FLNMLIDVENPCPK-ZMOGYAJESA-N	434.590	5.005	50	50	IKGA	
CCCCCCSC1=C(C#N)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N1	19802624	XMXZYAJRTJBNPK-JOCHJYFZSA-N	437.634	6.396	50	50	IKGA	
N#C/C(=C/Nc1ccc(Br)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	95511656	RREZJAMIFVCHHU-RAXLEYEMSA-N	427.283	5.457	50	50	IKGA	
Cc1ccc(NC(=O)COc2ccc(/C=C(/C#N)c3ccc(C(=O)O)cc3)cc2Cl)cc1	16448699	UQYHOKRIOLUPOA-NDENLUEZSA-N	446.890	5.428	50	50	IKGA	
N#C/C(=C/c1ccc(OCc2ccc(Br)cc2)cc1)c1ccc(C(=O)O)cc1	16448770	HJLMHCIEXUJUKF-MOSHPQCFSA-N	434.289	5.790	50	50	IKGA	
CC/C(=N\N/C(C)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	102310682	SUZOWNXDOGQRRV-KKNCTRDTSA-N	449.558	6.246	50	50	IKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	102273472	REPZOALITFCHQF-OVVQPSECSA-N	445.003	6.518	50	50	IKGA	
CC(C)Cn1c([C@@H]2CCCN2C(=O)CCCC[C@@H]2CCSS2)nc2ccccc21	217790585	PEQRMQDFESMRMZ-NQIIRXRSSA-N	431.671	6.070	50	50	IKGA	biogenic
CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	4231451	RUFPWOHTERZEJW-WPWMEQJKSA-N	435.955	5.529	50	50	IKGA	
CCc1noc([C@H](C)N2CCN(Cc3ccc(CO[Si](C)(C)C(C)(C)C)cc3)CC2)n1	170616847	LSXCNVHORFJSNA-IBGZPJMESA-N	444.696	5.033	50	50	IKGA	
CC1=C(C#N)[C@@H](c2cccc(OCc3cccc(Cl)c3)c2)C2=C(CC(C)(C)CC2=O)N1	627367	BCOJVICQHZHUGF-XMMPIXPASA-N	432.951	6.047	50	50	IKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)C1CCCCC1	2391511	DFHYHIQOSZVVCZ-ZVHZXABRSA-N	443.341	5.007	50	50	IKGA	
COc1cccc(/C=C(/C#N)S(=O)(=O)c2ccccc2)c1OC/C=C/c1ccccc1	32573678	BVLRERXVKIJJKH-MUXFZUAMSA-N	431.513	5.126	50	50	IKGA	
O=C(NNC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1C(F)(F)F	2143123	ZWNXFDWCUKPSGP-UHFFFAOYSA-N	426.609	5.132	50	50	IKGA	
N#C/C(=C\c1cccn1Cc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1Cl	17097198	WXSCLTAAZOVXIR-XNTDXEJSSA-N	430.722	6.042	50	50	IKGA	
C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@H](Cl)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	257350031	UDTZSJGXTVVSNB-DQOWMTOKSA-N	433.076	6.960	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]34CC[C@]5(C[C@H](O)CC[C@@]5(C)[C@H]3CC[C@]12C)OO4	257355930	DPGGKQMEXXPPJG-WXJPHLOISA-N	430.673	6.698	50	50	IKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccccc1OCc1ccccc1	2521971	NSPASAVBKAEJOS-DHRITJCHSA-N	429.303	5.102	50	50	IKGA	
O=C(OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	101011048	MHJBKNAXBGYZHI-UHFFFAOYSA-N	425.488	5.228	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]34CC[C@]5(C[C@@H](O)CC[C@@]5(C)[C@H]3CC[C@]12C)OO4	257355928	DPGGKQMEXXPPJG-FPJRUQRHSA-N	430.673	6.698	50	50	IKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1	4210136	NUJNSQPPCKRSCX-CHLXFVKFSA-N	439.298	5.376	50	50	IKGA	
CC(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OCc3ccccc3)[nH]n2)cc1	5294685	MFLOOSSMGDAMMP-OGLMXYFKSA-N	438.531	5.543	50	50	IKGA	
C/C(=N\NC(=O)c1cccc2ccccc12)c1cccc(NC(=O)c2cccc(F)c2)c1	8455968	BTCPQPKLNPEEMU-STBIYBPSSA-N	425.463	5.385	50	50	IKGA	
Cc1cc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(Br)cc1	15684867	FCXKECVSXQUCDJ-ATVHPVEESA-N	438.300	5.541	50	50	IKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3ccc(I)cc3)n2)cc1	16511886	DGFVYEYVJMQGJE-XNTDXEJSSA-N	444.297	5.487	50	50	IKGA	
CCN(CC)c1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	853793	MCHNALAQIYTEHD-ZBLYBZFDSA-N	441.575	5.427	50	50	IKGA	
O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2cccc(OCc3ccc(Cl)cc3)c2)n[nH]1	9088800	CUSSTGTZVWJMCH-MZJWZYIUSA-N	448.885	5.212	50	50	IKGA	
CCOc1cc(OCC)c(/C=C(/C#N)c2nc3ccc(OC)cc3[nH]2)cc1Br	12393059	LETZVNKXHPOBLL-ZSOIEALJSA-N	442.313	5.196	50	50	IKGA	
Cc1cc(C)cc(P([C]2[CH][CH][CH][C]2[C@@H](c2ccccc2)N(C)C)c2cc(C)cc(C)c2)c1	100032617	MREDGFPVQWILNA-SSEXGKCCSA-N	438.575	6.389	50	50	IKGA	
CCCCCc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1	17729723	RAMORYVQMKSXNY-NJZRLIGZSA-N	435.571	6.789	50	50	IKGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)ccc1OCc1ccc(Cl)cc1	625594	PLGCJSWOKDCQJU-OAQYLSRUSA-N	441.314	5.387	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(OC)ccc1O	102291468	UDFHTHGUMWRVQY-HPNDGRJYSA-N	432.649	7.112	50	50	IKGA	
CC(C)[C@H](C)/C=C/[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@@]21C	118915758	YMHFKAGSCRHVTB-HRLXJOHGSA-N	433.120	7.916	50	50	IKGA	
NC(=O)N/N=C/C1=C(c2ccccc2)S[C@H](c2ccccc2)C(Cc2ccccc2)=C1	2847363	URPXMCGTWAAJJM-WVWWYIFQSA-N	425.557	5.709	50	50	IKGA	
Cc1cccc(CBr)c1-c1cccc(-c2c(C)cccc2CBr)c1	3132340	TXEWSVZSYPGDGK-UHFFFAOYSA-N	444.210	7.427	50	50	IKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	4282124	LCZPSJUOIJIVDM-RWPZCVJISA-N	448.494	5.006	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)NNC(=S)NCc1ccccc1	101022830	LDCGJTRQCYYWNY-UHFFFAOYSA-N	447.733	6.943	50	50	IKGA	
COC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)c3nc4ccc(OC)cc4[nH]3)c2C)c(C)c1	12393065	RCEUHNKEGSVIKV-NDENLUEZSA-N	440.503	5.138	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(OCc2ccc(Cl)cc2)cc1	43190698	KUWQJTTUVMCALQ-WYMPLXKRSA-N	444.274	5.245	50	50	IKGA	
CCCCCCCCCC/C(C)=N/NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12	102299531	HSCIITSCXIHGHS-UQRQXUALSA-N	443.635	7.847	50	50	IKGA	
C/C(=N/NC(=O)c1ccncc1)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	1857524664	HIMZXVKKQBAUQS-IZXYDNDGSA-N	435.612	5.127	50	50	IKGA	
O=C(N/N=C/c1ccccc1Br)c1ccc(COc2ccc3c(c2)CCC3)cc1	2753904	CHRJGUCLWXQTPI-CVKSISIWSA-N	449.348	5.281	50	50	IKGA	
CSc1sc(C)cc1[C@H]1C(C#N)=C(N)N(c2cccc(Cl)c2)C2=C1C(=O)CCC2	9981517	SZIMQDYNTYIAPN-IBGZPJMESA-N	442.009	5.737	50	50	IKGA	
CC(C)(C)[Si](C)(C)OCCC1CCN(Cc2cc(F)ccc2Br)CC1	230533925	DKWRDHOWILWKLO-UHFFFAOYSA-N	430.478	6.212	50	50	IKGA	
CCc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	2520960	FXJBQYLWRIMUEM-QHCPKHFHSA-N	431.967	5.843	50	50	IKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Br)cc3)n2)cc1	17179762	WTZOTIDGRPPANX-NTCAYCPXSA-N	426.339	5.948	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc2c(c1)CCC2	102312682	ZNCMMMLTXCASTI-RMLRFSFXSA-N	426.689	7.887	50	50	IKGA	
ClC[C@@H](Cl)Cn1c2ccc(Br)cc2c2cc(Br)ccc21	3188035	AGNNRXJFTJTHGD-LLVKDONJSA-N	435.974	6.166	50	50	IKGA	
CCOc1cc(/C=C(\C#N)c2nc3ccccc3n2C)ccc1OCc1ccccc1F	3947290	FWJJNRQTIYBEKV-XSFVSMFZSA-N	427.479	5.754	50	50	IKGA	
C=C1C[C@H]2CCCC[C@@]3(C[C@@H](C)[C@@H]4OC(C)(C)O[C@@]43[C@@H]1O)[C@@H]2O[Si](C)(C)C(C)(C)C	216492112	MNYIPKPYTRTOGC-CZIXYAIYSA-N	436.709	5.804	50	50	IKGA	
Cc1cc([C@@H]2C(C#N)=C(N)N(c3c(F)cccc3F)C3=C2C(=O)CC(C)(C)C3)c(C)s1	2501791	SJLJNARDCWRJKA-HXUWFJFHSA-N	439.531	5.584	50	50	IKGA	
COc1cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc(Br)c1OCC(C)C	16285807	HBAPYOVFBUBZDQ-LZYBPNLTSA-N	440.341	5.741	50	50	IKGA	
O=C(O)CCCCCCCCCCSSCCCCCCCCCCC(=O)O	34741841	ZVJYVLSWSYMCMF-UHFFFAOYSA-N	434.708	7.559	50	50	IKGA	
O=C(c1ccccc1)[C@](O)(CCP(=O)(c1ccccc1)c1ccccc1)c1ccccc1	1712944	XSCUGBJYVDEABI-NDEPHWFRSA-N	440.479	5.161	50	50	IKGA	
CCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(CC)s3)c3cc(C)ccc3n2)cc1	2754938	JOBAXYGBODVTTD-JVWAILMASA-N	443.572	5.997	50	50	IKGA	
Cc1cccc(-n2c(C)cc(/C=N/NC(=O)CSCc3cccc(Cl)c3)c2C)c1	2888132	MSKIKLFNZPYLPM-DHRITJCHSA-N	425.985	5.439	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2OC)ccc1OCc1ccc(Cl)cc1	4302954	XQGPVUFXIMJYTE-CVKSISIWSA-N	438.911	5.090	50	50	IKGA	
CC1=C(C#N)[C@H](c2sc3ccccc3c2Br)C2=C(CC(C)(C)CC2=O)N1	25695198	PHXGNBNWAILFTL-KRWDZBQOSA-N	427.367	5.791	50	50	IKGA	
CO[Si]([C@@H](O[Si](C)(C)C)C12CC3CC(CC(C3)C1)C2)([Si](C)(C)C)[Si](C)(C)C	169794775	JQFHFEATMIKLBU-DIGXMAGLSA-N	442.941	6.387	50	50	IKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)C1CCCCC1)c1ccccc1Cl	2542801	KFNTVPRHAHOCMJ-JVWAILMASA-N	434.923	5.743	50	50	IKGA	
C/C(=N\NC(=O)c1c(O)ccc2ccccc12)c1cccc(NC(=O)c2ccc(F)cc2)c1	13322017	PKNPCRJYFRNXLH-MUFRIFMGSA-N	441.462	5.091	50	50	IKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/C=C/c1ccccc1	22340070	HPFQZDVSSVDUAV-MUUNAQLTSA-N	437.337	5.575	50	50	IKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(O)ccc2ccccc12	102266616	FSMGWPTWGNWAJK-OVVQPSECSA-N	425.573	5.033	50	50	IKGA	
C/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N/N=C(\C)c1ccccc1	102311630	HUZQZHTTYXQPJH-KNUPEZNISA-N	435.531	5.856	50	50	IKGA	
O=S(=O)(Nc1nccn1-c1ccccc1)c1cccc(S(F)(F)(F)(F)F)c1	170617366	AQIJWIGIAAWPDX-UHFFFAOYSA-N	425.404	5.331	50	50	IKGA	
O=C(CNc1ccccc1)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1	2571020	WSBQWPBFBALDIX-LGJNPRDNSA-N	428.319	5.135	50	50	IKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	2584828	HNDYEDFGLYAKKR-LQKURTRISA-N	444.918	5.601	50	50	IKGA	
COc1ccc2cc(/C=C(\C#N)c3nc(-c4ccc(C)cc4C)cs3)c(Cl)nc2c1	16511548	SAPRGZBAFDYIAF-VCHYOVAHSA-N	431.948	6.701	50	50	IKGA	
Cc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)cc1	2532323	NFUNUDGNNXIAHE-LQKURTRISA-N	442.902	5.785	50	50	IKGA	
O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681689	AQQBRCXWZZAFOK-UHFFFAOYSA-N	432.510	5.126	50	50	IKGA	in-vitro
Cc1cccc(C(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)c1	4209803	XIIGIARCEGYTMX-VULFUBBASA-N	448.931	5.846	50	50	IKGA	
Cc1nn(-c2ccccc2)c(C)c1/C=C(/C#N)c1nc(C23CC4CC(CC(C4)C2)C3)cs1	20607847	SGOTZEXIMGXBEN-JJFYIABZSA-N	440.616	6.478	50	50	IKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	713324	ZBMPWJVJGYRYOH-QFIPXVFZSA-N	433.939	5.289	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(OCc3ccc(C)cc3)cc2)n[nH]1)c1ccc(F)cc1	1468859	QYDWLRMIKPNRLV-MTDXEUNCSA-N	442.494	5.257	50	50	IKGA	
Cc1cc([C@@H]2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)c(C)s1	2520971	MWYUYZQHSSAXEM-OAQYLSRUSA-N	437.996	5.959	50	50	IKGA	
N#C/C(=C\c1ccc(OC(=O)c2cccc3ccccc23)cc1)S(=O)(=O)c1ccccc1	2852642	GPEFUWOJXDPURO-HAVVHWLPSA-N	439.492	5.397	50	50	IKGA	
CCCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(-c4ccccc4)cc3)[nH]n2)cc1	9014385	PQFORWBHHDIQDB-TURZUDJPSA-N	438.531	5.687	50	50	IKGA	
Cc1ccc([C@]23C[C@@H](C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)[C@H]3Cl)cc1	252428142	QZQNBOQVPHCQLF-BYPCIHSKSA-N	430.935	5.284	50	50	IKGA	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1	5297039	GJAICNQWBGGJOL-RPPGKUMJSA-N	435.314	5.399	50	50	IKGA	
COc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Br)cc3)n2)cc1OC	1190556	PLFGCTQFUWZEIK-SDNWHVSQSA-N	442.338	5.566	50	50	IKGA	
O=C(Cc1ccccc1)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4209987	RAVXYIRABLDEBY-CVKSISIWSA-N	448.931	5.467	50	50	IKGA	
COc1cc(F)c(S(=O)(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)cc1OC	170593729	FDRMJFLLTULAOQ-UHFFFAOYSA-N	437.383	5.301	50	50	IKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccc(Cl)c1	2584985	TZKMNOIWHCYMEI-BRJLIKDPSA-N	447.705	5.630	50	50	IKGA	
N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)[C@H]2CCCC=C12	2759381	IFLRSSHWMOJWAA-LAUBAEHRSA-N	445.320	5.303	50	50	IKGA	
N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)Nc1ccccc1Cl	207843614	JTPSRNCHVTZHJG-AQTBWJFISA-N	425.879	5.133	50	50	IKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)c1cccc(Cl)c1	2520096	ZSXCHPDYTGLGNA-JVWAILMASA-N	428.875	5.476	50	50	IKGA	
Cc1c(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccccc2n1C	2942152	USZMYDDVMCWTKY-LQKURTRISA-N	433.596	5.730	50	50	IKGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1OCc1ccc(Cl)cc1	2584900	SLEXCHLHCDXHEW-JFLMPSFJSA-N	430.891	5.542	50	50	IKGA	
CCc1ccc(OCc2cc(/C=N/NC(=O)c3csc4c3CCCC4)ccc2OC)cc1	2090381	UEZNLIGHSXSJRD-JFLMPSFJSA-N	448.588	5.541	50	50	IKGA	
CCc1ccc(OCC(=O)N/N=C/c2c(OCc3ccccc3)ccc3ccccc23)cc1	2839124	NNCJXKNROOEEEB-RDRPBHBLSA-N	438.527	5.510	50	50	IKGA	
C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccc(NC(=O)c2ccc(Cl)s2)cc1	8454278	MHBOIXIRRGUIRO-NCBONNPESA-N	437.952	5.298	50	50	IKGA	
O=C(N/N=C/c1ccccc1Cl)c1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1	9015274	CMGHLMCXLJVSLM-CVKSISIWSA-N	430.895	5.073	50	50	IKGA	
CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1	16676331	UUVCJVABFMWPID-OAQYLSRUSA-N	437.546	5.363	50	50	IKGA	
Cc1cc(C)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1	1156307	OQZLYKVHNOJQDJ-XMMPIXPASA-N	446.522	5.472	50	50	IKGA	
C=CCc1cc(/C=C(/C#N)c2cccc(F)c2)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	16401051	OOPHKCVQPKGZRO-UUYOSTAYSA-N	444.462	6.114	50	50	IKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)cc3)[nH]n2)cc1	102302542	NDNGLSPOMQFEIP-ZXVVBBHZSA-N	448.567	5.589	50	50	IKGA	
O=C(N/N=C/c1cccc2ccccc12)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	2103723	GTXQSSCQGUIKIB-STBIYBPSSA-N	435.914	6.472	50	50	IKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1O	102287933	MIPIXRGXOFOMCX-HAVVHWLPSA-N	425.411	6.306	50	50	IKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc(Cl)cc3)o2)c(Br)c1	1195430	OUWFDBMQKATMGR-SDNWHVSQSA-N	441.712	6.217	50	50	IKGA	
N#C/C(=C\Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc(Br)cc2)cs1	17177848	FTFIVWDMMYGZRP-JLHYYAGUSA-N	427.283	5.457	50	50	IKGA	
C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C=O	198115002	PAKALELHKCOBRT-JMMKEDKOSA-N	442.760	8.021	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1)c1ccc2ccccc2c1	5354379	LTMXJINCIVXSQC-VUTHCHCSSA-N	430.511	6.051	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2332918494	VXOZCESVZIRHCJ-LXBLQSEDSA-N	428.657	6.474	50	50	IKGA	
COc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1F	936806	AIOMJXLHWMKFSE-FYJGNVAPSA-N	437.492	5.060	50	50	IKGA	
CC(C)[C@H](C)/C=C/[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	1857795466	YMHFKAGSCRHVTB-KSGIHGSESA-N	433.120	7.916	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1c(F)cccc1F)C(N)=C(C#N)[C@H]2c1cccc(Cl)c1	719772	VTKYHTUHVWMKSC-HXUWFJFHSA-N	439.893	5.559	50	50	IKGA	
Cc1c(/C=N/NC(=O)Cc2ccc(Br)c3ccccc23)c2ccccc2n1C	1228232	QJDURQLNSFIAFZ-AFUMVMLFSA-N	434.337	5.095	50	50	IKGA	
C[C@]12CC[C@@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@@]2(C#N)O[Si](C)(C)C	252694926	RWJNBTHURCCYMN-PPOWDTIZSA-N	429.677	5.806	50	50	IKGA	biogenic
Cc1cccc(N2C(N)=C(C#N)[C@@H](c3cc(Br)cs3)C3=C2CCCC3=O)c1	1435847	PCDFKXFBOGRRFT-IBGZPJMESA-N	440.366	5.124	50	50	IKGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3cn(Cc4cccc(C(=O)O)c4)c4ccccc34)nc2c1	16383944	ZFCGMASTSFHHRK-MOSHPQCFSA-N	432.483	5.637	50	50	IKGA	
CCc1ccc2c(Cl)c(C(=O)NNC(=S)Nc3ccc(C)c(Cl)c3)sc2c1	17102012	HNJYORAKICGADK-UHFFFAOYSA-N	438.405	5.710	50	50	IKGA	
Cc1ccc(NC(=O)COc2ccc(/C=C(\C#N)c3nc4cc(C)c(C)cc4[nH]3)cc2)cc1	9187324	IHCFCIHSIAFVDX-KGENOOAVSA-N	436.515	5.570	50	50	IKGA	
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccc(C)cc1)c1ccc(NC(=O)c2csc(C)c2C)cc1	13322209	NDAACQVLMXDBAZ-IVTMJHQESA-N	445.588	5.570	50	50	IKGA	
N#C/C(=C/c1cccc(Cl)c1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1	16511981	ZSDWWCDNPNBKHQ-YVLHZVERSA-N	440.911	6.787	50	50	IKGA	
N#C/C(=C(/O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc(-c2ccc(Cl)cc2)cs1	100989681	XQQKOOFOIPTSDC-FXBPSFAMSA-N	449.875	6.582	50	50	IKGA	
O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2	100857940	OJQHEBOEZGOSPJ-UHFFFAOYSA-N	439.559	5.766	50	50	IKGA	
Cc1cccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)c1C	1211721	KWIXSLKMUPKVKI-RCCKNPSSSA-N	448.526	5.443	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)[C@@H]1c1ccccc1Cl	16676378	DFVVJMSMDAGQST-QFIPXVFZSA-N	440.927	5.380	50	50	IKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1)c1cccs1	4230101	RADHWCXPJLCUEM-FSJBWODESA-N	440.933	5.599	50	50	IKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3cc4ccccc4nc3Cl)n2)cc1OC	16671858	LSARSMGMFVFZTP-LICLKQGHSA-N	433.920	6.093	50	50	IKGA	
CC/C(Nc1ccccc1)=C(/C#N)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100470942	VXRLQQWZZMQNIT-ZQHSETAFSA-N	433.515	6.238	50	50	IKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	4282343	COHMRPRFRUHKRD-MOROIOLQSA-N	444.512	5.038	50	50	IKGA	
N#C/C(=C/c1ccc(Br)cc1)c1nc(-c2ccc(Br)cc2)cs1	12250106	ZCJWWXPBCALPMV-ZROIWOOFSA-N	446.167	6.399	50	50	IKGA	
N#C/C(=C/c1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12)c1nc2ccccc2[nH]1	16362036	CXIRVXBBEYMRHN-LGMDPLHJSA-N	435.462	5.360	50	50	IKGA	
Cc1cc(COc2ccc(Cl)cc2C)c(C)c([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)c1	17099297	WHQQAKYQKBJETQ-JOCHJYFZSA-N	434.927	5.094	50	50	IKGA	
CCc1ccc(C(=O)CSC2=C(C#N)[C@H](c3ccc(F)cc3)C(C(C)=O)=C(C)N2)cc1	19759270	FBPOIBPUCVNMKN-DEOSSOPVSA-N	434.536	5.289	50	50	IKGA	
Cc1ccc(COc2ccc(-c3cc(C(=O)N/N=C/c4ccc(Cl)cc4)[nH]n3)cc2)cc1	9375291	PQJNPNBFCGAIIA-JFLMPSFJSA-N	444.922	5.381	50	50	IKGA	
C/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N/N=C(\C)c1ccccc1	104209809	HUZQZHTTYXQPJH-UEIMYZORSA-N	435.531	5.856	50	50	IKGA	
O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2cccc(OCc3ccccc3Cl)c2)n[nH]1	4527998	QHPUIAHQUOBWGN-MZJWZYIUSA-N	448.885	5.212	50	50	IKGA	
C/C(=N/NC(=O)c1ccncc1)C1=CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253498091	HIMZXVKKQBAUQS-ZJNILVQXSA-N	435.612	5.127	50	50	IKGA	
BrC[C@H](Br)c1cccc([C@@H](Br)CBr)c1	2147168	BTMPLMJADSPMBB-UWVGGRQHSA-N	449.806	5.348	50	50	IKGA	biogenic
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(O)c(OCC)c1	102283206	YGDURDQIXTZBMQ-WEMUOSSPSA-N	446.676	7.503	50	50	IKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	102307403	UJRPXCLCCCWGSN-UZDILOSSSA-N	448.607	6.676	50	50	IKGA	
CCOC(=O)/C(C#N)=C1\CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	1857525165	VNWWMZKAASJVJP-TVZYPDNYSA-N	425.569	5.264	50	50	IKGA	
CCCCCCCCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)cc1	100370621	KQSDSSWZGARBFE-HKOYGPOVSA-N	430.617	7.922	50	50	IKGA	
CC(C)(C)[C@@H]1CCc2c(C(=O)N/N=C\c3ccc(Br)s3)csc2C1	17094374	ROGZIIMBSZJRKY-ISZXUTBVSA-N	425.417	5.487	50	50	IKGA	
CCCOc1ccc(C(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)cc1	2521138	XRIAINNCRGICCR-WGOQTCKBSA-N	436.895	5.112	50	50	IKGA	
N#C/C(=C/Nc1cccc(Cl)c1Cl)c1nc(-c2cc3ccccc3oc2=O)cs1	8836185	CDGBKAMWGGYNQX-RAXLEYEMSA-N	440.311	6.200	50	50	IKGA	
CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@@H]2[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5	253499857	PSTZCHSKHUFSPW-RGQLOILYSA-N	446.704	5.872	50	50	IKGA	biogenic
COc1ccc(/C=C(/C#N)S(=O)(=O)c2ccccc2)cc1CSc1ccc(C)cc1	32573682	CFCWZYIGJYOYGR-HAHDFKILSA-N	435.570	5.634	50	50	IKGA	
N#C/C(=C/c1ccc(OCc2ccncc2)cc1)C(=O)Nc1ccccc1Oc1ccccc1	206950084	OQOQLBILTZIMTK-NKFKGCMQSA-N	447.494	5.999	50	50	IKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/c3sccc3C)nc3ccccc32)cc1	1253859	HJGDEZBEEHBQAM-ZMOGYAJESA-N	434.590	5.005	50	50	IKGA	
COc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc(Br)c1OCC(C)C	12382342	CKZARVJVIDPNRD-OVCLIPMQSA-N	443.366	6.166	50	50	IKGA	
COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1C#N	16362201	BTJKRIVIUOWWLT-GRSHGNNSSA-N	440.890	5.740	50	50	IKGA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	2530487	SGVMFRLNOZMVPW-HEOQCTJZSA-N	443.330	5.490	50	50	IKGA	
O=C(Cc1ccccc1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2553804	SKBQNISHKAGLAQ-OGLMXYFKSA-N	442.902	5.405	50	50	IKGA	
O=C(NN=C(/C=C/c1ccccc1)/C=C/c1ccccc1)c1cccc(Br)c1	2811229	HWYLYMMBCOGDAF-YXLFCKQPSA-N	431.333	5.962	50	50	IKGA	
CC1(C)CC(=NNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)N1	4754177	XPDBOWGRYJTNTJ-UHFFFAOYSA-N	429.649	5.333	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[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	253532071	YMHFKAGSCRHVTB-UEVVCILOSA-N	433.120	7.916	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)[C@@H]2c1ccc(C(C)(C)C)s1	1435784	VMDFJLUNVWUYJB-JOCHJYFZSA-N	431.605	5.986	50	50	IKGA	
CC(=O)OC/C(C#N)=C1\CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	35314553	CKWFORLOHLVCPJ-DGQYJLSJSA-N	425.569	5.264	50	50	IKGA	
COc1cc([C@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCc1ccccc1	1176378	COFQPQIGILBZPM-AREMUKBSSA-N	434.495	5.646	50	50	IKGA	
O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1	5359012	UGTIHBGBMGAXBZ-XODNFHPESA-N	434.421	5.111	50	50	IKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1cccc(OCc2ccccc2)c1	2542538	KUEKVZNSPNOSDS-DHRITJCHSA-N	429.303	5.102	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@@]5(C)[C@H]3CC[C@]12C)OO4	257350254	VXOZCESVZIRHCJ-FPJRUQRHSA-N	428.657	6.474	50	50	IKGA	
O=C(Oc1cccc(/C=N/NC(=O)C2CCCCC2)c1)c1sc2ccccc2c1Cl	2391570	PICQBXZQXDPWRX-AFUMVMLFSA-N	440.952	5.804	50	50	IKGA	
COc1cccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c1OCc1c(F)cccc1Cl	6143406	PRDADGIQMXDCQP-VBKFSLOCSA-N	433.870	6.007	50	50	IKGA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@H]3c2ccc(Cl)c(Cl)c2)cc1	19760890	BXWXXRVWBUATGI-WAIKUNEKSA-N	439.342	5.887	50	50	IKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1c2ccccc2cc2ccccc12	25504582	VNJXYVLGTMVUQB-OCSSWDANSA-N	431.495	5.026	50	50	IKGA	
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl	101148252	OCHOKXCPKDPNQU-VJFUEDDXSA-N	444.227	5.900	50	50	IKGA	
C/C(=N/NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	253531190	UVRRRKXFKURMGX-OYLTXJNMSA-N	437.628	5.207	50	50	IKGA	biogenic
COc1c(Cl)cc(Cl)cc1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)C[C@@H](c1ccccc1)C2	1110903	XCBQPYDIZHHOLX-ZUOKHONESA-N	441.314	5.210	50	50	IKGA	
BrC[C@@H](Br)c1ccc([C@@H](Br)CBr)cc1	1627104	KDBQQANTDCVPDZ-AOOOYVTPSA-N	449.806	5.348	50	50	IKGA	in-vitro
COc1ccc(/C=C(/C#N)c2nc(-c3ccc(Br)cc3)cs2)cc1OC	13739401	FSGKHCWZBYLSIV-DHDCSXOGSA-N	427.323	5.654	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2529587	GTVGBTVMRZAJJY-CVKSISIWSA-N	436.895	5.030	50	50	IKGA	
O=C(N/N=C/c1cccc(Cl)c1Cl)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1	5351857	SXONAYYJQPTEAQ-RPPGKUMJSA-N	435.314	5.399	50	50	IKGA	
Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)[C@@H](Sc1ccccc1)c1ccccc1	19632349	SJTKZPWRMPYZGC-QTPRHWQCSA-N	440.572	5.473	50	50	IKGA	
Cc1ccccc1P(c1ccccc1C)[C@H](C)[C]1[CH][CH][CH][C]1P(C(C)(C)C)C(C)(C)C	103611058	HXGPFHORFHIXHL-HSZRJFAPSA-N	449.579	7.936	50	50	IKGA	
c1ccc(P(CCOCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1	2559859	ZLIKDDQFNOTQIB-UHFFFAOYSA-N	442.479	5.269	50	50	IKGA	
Cc1cc(OCc2ccc(/C=C(C#N)/C(O)=N/c3ccccc3[N+](=O)[O-])o2)ccc1Cl	17101723	INEXJMSAWSDGQW-RVDMUPIBSA-N	437.839	5.924	50	50	IKGA	
CCOc1ccccc1NC(=O)/C(C#N)=C/c1cccn1Cc1ccc(Cl)cc1Cl	19631234	CEXQLFDNLZRYRV-SFQUDFHCSA-N	440.330	5.788	50	50	IKGA	
CCOC(=O)/C=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102310753	FPIZGOWQQKRFNH-WEMUOSSPSA-N	437.499	5.585	50	50	IKGA	
Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2	843927	VMONBOFDQLSYOH-KRWDZBQOSA-N	431.710	5.359	50	50	IKGA	
O=C(CSCc1cccc(Br)c1)NN=C1CCCCCCCCCCC1	20248114	MAQABJJWRNEMTE-UHFFFAOYSA-N	439.463	6.459	50	50	IKGA	
C[C@@H](c1cccc(Br)c1)N1CCN(CCO[Si](C)(C)C(C)(C)C)CC1	230555904	MUXGZYWTEPPZGF-KRWDZBQOSA-N	427.503	5.150	50	50	IKGA	
Cc1cccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)c1	2521093	HQQPTQYEWSFYMH-DHRITJCHSA-N	427.287	5.285	50	50	IKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccco2)C(C#N)=C(SCc2ccccc2)N1	6530733	AYDANJDAOOZDBM-HSZRJFAPSA-N	427.529	5.548	50	50	IKGA	aggregator
CCCCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1	16671751	YWQDNNXZEJQALP-LFIBNONCSA-N	429.372	7.360	50	50	IKGA	
CN(C)N1C(N)=C(C#N)[C@H](c2ccc(C(C)(C)C)s2)C2=C1C[C@H](c1ccccc1)CC2=O	1445980	ZFCIEOOQKODBSX-GAJHUEQPSA-N	446.620	5.016	50	50	IKGA	
CCCCCCCCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	102279797	WGXACAJZCCVYHE-NLRVBDNBSA-N	428.960	6.150	50	50	IKGA	
CCc1ccc(/C=N/NC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccc(C)cc23)s1	2738258	YAAUYCFOAZUPNM-LQKURTRISA-N	441.600	6.721	50	50	IKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(C)cc3)cc2)cc1	4282682	DSJNIGYDCOKQAU-OVVQPSECSA-N	430.504	5.157	50	50	IKGA	
N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)[C@H]1c1ccc(F)c(Br)c1	1231709	ZCCKTTVBEZHTKO-GOSISDBHSA-N	429.676	5.613	50	50	IKGA	
CCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)c(Br)cc1OCC(=O)O	12364183	CQDMZQPQYNGXGB-AUWJEWJLSA-N	436.689	5.029	50	50	IKGA	
CC(C)Cc1ccc(-c2cc(C(=O)NNC(=O)Nc3ccccc3)c3ccccc3n2)cc1	667665	WBSNYGLPNDTKLA-UHFFFAOYSA-N	438.531	5.567	50	50	IKGA	
COc1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	844529	XTDBUSOBUKXNPL-OSPHWJPCSA-N	434.923	5.242	50	50	IKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1ccc(O)cc1	2543227	XBKPHLKLLBOBIS-JFLMPSFJSA-N	444.874	5.182	50	50	IKGA	
COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H](Br)[C@H]2c1ccccc1	257347220	AILISRZHYYKIJG-JYILRKAJSA-N	446.983	5.194	50	50	IKGA	
CC[C@H](/C=C/[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)C(C)C	257355832	CWRKLTLDSODKIL-LVWDDHEPSA-N	431.148	9.047	50	50	IKGA	
Cc1cc([C@H]2C(C#N)=C(N)N(c3c(F)cccc3F)C3=C2C(=O)CC(C)(C)C3)c(C)s1	2501790	SJLJNARDCWRJKA-FQEVSTJZSA-N	439.531	5.584	50	50	IKGA	
COc1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc(O)c3ccccc3n2)c1	13757907	LXIQIGLDNXJBJN-XMHGGMMESA-N	445.482	5.261	50	50	IKGA	
C=CCOc1ccc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cccc(C)c2)cc1	19833557	ULSHEESYSZSWKZ-MTDXEUNCSA-N	436.515	5.176	50	50	IKGA	
C[C@H](C[C@@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1	100009567	CTYPJIUQROQJBG-JWQCQUIFSA-N	440.507	6.419	50	50	IKGA	
O=C(N/N=C/c1ccc(O)cc1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12	2089935	LQMSAQJXXLVKIV-LGJNPRDNSA-N	436.298	5.678	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@@H]2c1cccnc1	25781702	IPBDYWDURJTYDU-FQEVSTJZSA-N	438.453	5.041	50	50	IKGA	
CCO[P@](=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1NCc1ccco1	1857800211	DUKCAQFYZGNUOX-SSEXGKCCSA-N	442.839	5.466	50	50	IKGA	
CC1(C)[C@H]2C(c3ccccc3)=C(Br)[C@@H]([C@H]2Br)[C@H]1c1ccccc1	254867573	JWRUYWPCMHKSQC-HLNWXESRSA-N	432.199	6.626	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1)c1ccc(Cl)cc1Cl	5359561	AXYKYZLMOYVFNA-JFLMPSFJSA-N	449.341	6.205	50	50	IKGA	
CSc1ccc([C@H]2C(C#N)=C(N)N(c3cccc(Cl)c3C)C3=C2C(=O)CCC3)cc1	1060233	OXDKQGJPVZIHDN-QFIPXVFZSA-N	435.980	5.675	50	50	IKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2Cl)cc1	2553147	XBCHAVZDMRYBMW-LQKURTRISA-N	442.902	5.785	50	50	IKGA	
O=C(CCCc1c[nH]c2ccccc12)NN=C(/C=C/c1ccccc1)/C=C/c1ccccc1	2922039	MOEIOICYCLQNJH-FRCMOREXSA-N	433.555	6.390	50	50	IKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	4327570	MBLMRBVTGQOIFG-JOBSNELWSA-N	443.330	5.490	50	50	IKGA	
Cc1cc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(-c2ccccc2)cc1	15684759	KGMJUQUUPYIKMC-ULJHMMPZSA-N	435.502	6.446	50	50	IKGA	
Cc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c1C	1093428	QBSZCUWDVVSGQA-PDGQHHTCSA-N	434.883	5.510	50	50	IKGA	
COC(=O)c1ccc(/C=N/NC(=O)c2cc(-c3cc(C)ccc3C)nc3ccccc23)cc1	2090078	GRNLGGSTEFDJSK-LQKURTRISA-N	437.499	5.069	50	50	IKGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccc1Br	2570257	XCCJHPVZTAKGOU-ZMOGYAJESA-N	443.728	5.445	50	50	IKGA	
Cc1cc([C@H]2C(C#N)=C(N)N(c3ccccc3[N+](=O)[O-])C3=C2C(=O)CC(C)(C)C3)c(C)s1	4143491	VZLSKTDVVAOXQL-NRFANRHFSA-N	448.548	5.214	50	50	IKGA	
CCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2cccc(C)c2)ccc2ccccc12	102274208	ICMCUUYQBFAQBL-ZTKZIYFRSA-N	444.575	6.568	50	50	IKGA	
CCCC[Sn](CI)(CCCC)CCCC	170009211	XEKIDGIZQAEOKB-UHFFFAOYSA-N	430.990	5.810	50	50	IKGA	
CCCCOc1cccc(-c2cc(C(=O)N/N=C/c3cccn3C)c3ccccc3n2)c1	2090492	NCYULGCCOUDDJS-OVVQPSECSA-N	426.520	5.183	50	50	IKGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)c3ccccc3n2)c(OC)c1	1003477	WSOQBKLBJDKFQQ-AFUMVMLFSA-N	431.517	5.053	50	50	IKGA	
COc1ccc(OC)c(-c2cc(C(=O)N/N=C/C=C/c3ccccc3)c3ccccc3n2)c1	2090555	BAUMZUOWHQJIGG-CXTXFIMHSA-N	437.499	5.348	50	50	IKGA	
CCOc1ccc(Br)c(/C=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)c1	4229778	SPLQPYJEZLOBOC-ZVHZXABRSA-N	440.341	5.019	50	50	IKGA	
N#C/C(=C\Nc1ccc([N+](=O)[O-])cc1Br)c1nc(-c2ccccc2)cs1	16671870	FBXVTUZTLWPEGM-JLHYYAGUSA-N	427.283	5.457	50	50	IKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	2578274	FYMUBKSXPCPGLN-OGLMXYFKSA-N	442.902	5.405	50	50	IKGA	
O=C(N/N=C\c1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1COc2cc3ccccc3cc2O1	16677600	FSFWJQXPGBTFLX-WTQOLCSMSA-N	432.863	5.043	50	50	IKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)c1	6573650	JIVRFKAOWQKOMC-UVTDQMKNSA-N	427.287	6.198	50	50	IKGA	
COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(COc2cccc(C(F)(F)F)c2)o1	19635557	PXWVLTOHQNJHAJ-RVDMUPIBSA-N	442.393	5.432	50	50	IKGA	
CCCc1ccc(OCc2ccc(C(=O)NNC(=O)Nc3cccc4ccccc34)o2)cc1	2763104	ZGEIDMXRCFGGCU-UHFFFAOYSA-N	443.503	5.431	50	50	IKGA	
CC(=O)Nc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)c2C)cc1	1195889	YMXONJPUPKURCA-UYRXBGFRSA-N	432.911	5.252	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]	100647687	YCYZKGRZVQBBIZ-XTCLZLMSSA-N	431.621	7.306	50	50	IKGA	
ClC[C@H](Cl)Cn1c2ccc(Br)cc2c2cc(Br)ccc21	3188036	AGNNRXJFTJTHGD-NSHDSACASA-N	435.974	6.166	50	50	IKGA	
O=C(N/N=C\c1ccc(-c2ccc(Cl)cc2)o1)[C@H]1COc2cc3ccccc3cc2O1	16677601	FSFWJQXPGBTFLX-BZHYDHQASA-N	432.863	5.043	50	50	IKGA	
C[C@@H](NC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1)c1ccccc1	17097224	MUOLMXSAKOKFLH-AQRZYSDFSA-N	430.891	5.344	50	50	IKGA	
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@H](Cl)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C	257350029	UDTZSJGXTVVSNB-BRNMMUKDSA-N	433.076	6.960	50	50	IKGA	
CCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(C#N)C#N	3120890	WXYXCFJAWWZXKS-UHFFFAOYSA-N	446.419	5.070	50	50	IKGA	
CCCCCCCCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(OC)cc3)cs2)cc1	100372111	HRLREEGVUSTFQQ-PTGBLXJZSA-N	446.616	7.622	50	50	IKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2Cl)=C(C#N)[C@@H]1c1sccc1C	1199113	SMOSPHFIHKJTDG-FQEVSTJZSA-N	442.993	5.611	50	50	IKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc(Cl)c1Cl	102294622	QURFBLAVQXOJFG-MFKUBSTISA-N	428.404	5.481	50	50	IKGA	
CCOc1ccc(/C=N/NC(=O)c2sc3cc(OC)ccc3c2Cl)c(OCC)c1	13331857	WAUALFFZCJFYGJ-FSJBWODESA-N	432.929	5.125	50	50	IKGA	
C/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N/N=C(\C)Cc1ccccc1	102310798	ZZIGHMLRFOHVTQ-FXQYEYABSA-N	449.558	6.050	50	50	IKGA	
CCS/C=C(\NC(=O)C(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	97976870	ZTOLZSOFFAMCNQ-NJNXFGOHSA-O	448.592	5.695	50	50	IKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2)cc1	2531770	VJCHYCUDWYVMBL-MTDXEUNCSA-N	438.483	5.222	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC)c1O	102287602	BBIIEJIGQZPQDX-HPNDGRJYSA-N	432.649	7.112	50	50	IKGA	
COCCOCO[C@@H]1C=C2CC[C@H]3CCC(=O)C[C@@]2(CC1)[C@H]3O[Si](C)(C)C(C)(C)C	169829626	IRQCFEPBKUVLJD-GDXZIDHASA-N	438.681	5.252	50	50	IKGA	
Cc1ccc(-c2c([C@H]3c4ccccc4C(=O)N3CCCCl)c3ccccc3n2C)cc1	334163105	LPTCHKVHNJHXJQ-AREMUKBSSA-N	428.963	6.328	50	50	IKGA	
Cc1ccc(C(=O)N/N=C\c2ccc(OCC(=O)Nc3cc(C)ccc3C)c(Cl)c2)cc1	409268929	ZTYYEHLTZHNFIX-VYYCAZPPSA-N	449.938	5.047	50	50	IKGA	
C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@]2(C#N)O[Si](C)(C)C	1857524457	RWJNBTHURCCYMN-HYANYTLRSA-N	429.677	5.806	50	50	IKGA	
CCCCCCCCCOc1ccc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	101433214	TZOIYVMFBCQVEO-PLRJNAJWSA-N	425.529	5.878	50	50	IKGA	
O=C(N/N=C/c1ccc(Oc2ccccc2)cc1)c1cc(-c2ccccc2)nc2ccccc12	19912012	MTAPCPMGAOAIME-TWKHWXDSSA-N	443.506	6.458	50	50	IKGA	
CCc1ccc([C@@H]2C(C#N)=C(SCC(=O)c3ccc(C)c(C)c3)NC(C)=C2C(C)=O)cc1	1198998	KDAAOWMCEHKHHU-AREMUKBSSA-N	444.600	5.767	50	50	IKGA	
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1cc2ccccc2cc1O	2513478	FGSGAIVAGDPQNF-JFLMPSFJSA-N	430.891	5.542	50	50	IKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	102303641	QTJDWQXGHRPIFX-VFCFBJKWSA-N	440.559	6.416	50	50	IKGA	
CCCOc1ccc(/C=N\NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)cc1	30860420	OWILIUIAQZYHTK-PKAZHMFMSA-N	428.488	5.565	50	50	IKGA	
COc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1OC	73369509	QZIICHLCCKVZOF-UHFFFAOYSA-N	443.503	5.207	50	50	IKGA	
CC(C)[C@@H]1CC[C@H](C)[C@H](OC(=O)[C@H](Br)[C@H](Br)c2ccccc2)C1	101021182	ACZPKEKRNBBSNG-CZIOMAOESA-N	446.223	5.890	50	50	IKGA	
CCc1ccc(/C=N/NC(=O)c2sc3cc(Br)ccc3c2Cl)s1	2783104	KQYFAMFRRROCER-UFWORHAWSA-N	427.776	5.705	50	50	IKGA	
C=CCOc1ccccc1/C=N/NC(=O)CNC(=O)CCCCCCCCCCCCC	102290535	RKNDWSXPBZDQAB-SGWCAAJKSA-N	443.632	5.519	50	50	IKGA	
O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1sc2ccccc2c1Cl	19800619	MSHKLJNTNOTQEN-SSDVNMTOSA-N	425.853	5.487	50	50	IKGA	
COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H](c1ccccc1)[C@@H]2Br	101013125	AILISRZHYYKIJG-OAACRXHESA-N	446.983	5.194	50	50	IKGA	
COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H](c1ccccc1)[C@@H]2Br	104210603	AILISRZHYYKIJG-NUZBWSBOSA-N	446.983	5.194	50	50	IKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@](C#N)(O[Si](C)(C)C)[C@@]4(C)CC[C@H]32)C1	253500079	VSNTYDAJMLTELQ-CMSQUJSQSA-N	429.677	5.995	50	50	IKGA	biogenic
Cc1ccc(S(=O)(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1C	1052619	PQOJIDHLRODVGY-PCLIKHOPSA-N	439.540	5.495	50	50	IKGA	
C/C(=N/NC(=O)c1sc2ccccc2c1Cl)c1ccc(NC(=O)c2cccnc2)cc1	19648220	YZGMZWIEMGBVIR-VYYCAZPPSA-N	448.935	5.356	50	50	IKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](CC[C@@]4(C#N)O[Si](C)(C)C)[C@@H]3CC[C@@H]2C1	253499439	HFIRUZWOLLSWDK-PAWGEYITSA-N	431.693	6.075	50	50	IKGA	biogenic
COc1cc(/C=C(/C#N)c2ccc(C#N)cc2)ccc1OCc1ccc(Cl)cc1Cl	16214681	NJMCFLAORNUNNM-JMIUGGIZSA-N	435.310	6.517	50	50	IKGA	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(C#N)=C(N)O1	2821220	SEOOCYSXVPRSMT-FQEVSTJZSA-N	440.584	5.412	50	50	IKGA	
C/C(=N/NC(=O)c1ccc(Cl)s1)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1	8453939	FUDBNQBFOSUNRJ-MXAYSNPKSA-N	446.359	5.390	50	50	IKGA	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccccc2Cl)c1	17094731	MWKWCIKBVBZAJE-VULFUBBASA-N	426.303	5.400	50	50	IKGA	
N#C/C(=C/c1ccc(-c2ccccc2)cc1)c1nc(-c2ccc(Br)cc2)cs1	9056841	ZVCBJOIZDWXSIV-STZFKDTASA-N	443.369	7.304	50	50	IKGA	
c1ccc([P+](c2ccccc2)(c2ccccc2)C2c3ccccc3-c3ccccc32)cc1	60195184	RHQCZVBDCJPOMH-UHFFFAOYSA-N	427.507	6.751	50	50	IKGA	
CCCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	102271627	AEGIXMDGSZMLDK-NLRVBDNBSA-N	428.960	6.150	50	50	IKGA	
N#CC1=C(N)N2C(=CC1(C(F)(F)F)C(F)(F)F)c1ccccc1CC21CCCCC1	3103090	FXBNFEIPSAAGGE-UHFFFAOYSA-N	427.392	5.407	50	50	IKGA	
CCCCOc1cccc(-c2cc(C(=O)NN=C3CCN(CC)CC3)c3ccccc3n2)c1	19641525	LCXSUPOEMUCGMT-UHFFFAOYSA-N	444.579	5.282	50	50	IKGA	
N#C/C(=C\C=C\c1ccccc1)c1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1	16671758	MGPJDYNYRSKKPV-LHQXNBGVSA-N	427.441	5.445	50	50	IKGA	
CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)[C@@H]1c1ccccc1[N+](=O)[O-]	16676318	JBLRHPTZHUORCP-NRFANRHFSA-N	437.546	5.363	50	50	IKGA	
CC1(C)[C@H]2C(c3ccccc3)=C(Br)[C@@H]([C@@H]2Br)[C@H]1c1ccccc1	104280681	JWRUYWPCMHKSQC-DMUMMCEESA-N	432.199	6.626	50	50	IKGA	
C[C@]12CC[C@@H]3[C@H](CC=C4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@H]1CC[C@H]2O[Si](C)(C)C	253614624	MLVIKHIRGFETED-IJEZIDCYSA-N	432.797	7.515	50	50	IKGA	
C/C(=N/NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257361263	UVRRRKXFKURMGX-CSFLYQGTSA-N	437.628	5.207	50	50	IKGA	
O=C(NN=C1CCCCCCCCCCC1)c1ccc(OCc2ccc(Cl)cc2)cc1	2325809668	VXHTXNCAFKWNPY-UHFFFAOYSA-N	441.015	7.310	50	50	IKGA	
N#C/C(=C\c1cccc(OCc2cccc(C(F)(F)F)c2)c1)C(=O)NC1CCCCCC1	19635939	ZZAJPJMMTDZFJO-DEDYPNTBSA-N	442.481	6.030	50	50	IKGA	
CC(C)(C)c1ccc([C@H]2COC(/C(C#N)=C3\N[C@@H](c4ccc(C(C)(C)C)cc4)CO3)=N2)cc1	101149153	MWECWWUUZLQWRQ-MJIBFJBCSA-N	443.591	5.848	50	50	IKGA	
CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3[C@@H](Br)[C@H](Br)[C@@]12C	257350379	WYNYTPSUJSFJAQ-HPZPIGHWSA-N	446.311	7.192	50	50	IKGA	
O=C(CSc1ccc(Cl)cc1)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1	2049317	FADSHVPMSNXOHG-DHRITJCHSA-N	428.916	5.301	50	50	IKGA	
N#C/C(=C/c1ccc(-c2ccccc2)cc1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	8965144	HITRUSYCCDBSQW-USHMODERSA-N	440.571	8.208	50	50	IKGA	
C=CCOc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)cc1	2080827	NMORBEWOEKYMMO-DEOSSOPVSA-N	445.950	5.518	50	50	IKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1	4210888	GZXYTWHSYAQEIR-MTDXEUNCSA-N	444.531	5.086	50	50	IKGA	
Cc1ccc(N2C3=C(C(=O)CCC3)[C@@H](c3ccc4c(c3)OCO4)C(C#N)=C2n2cccc2)cc1	12447792	XNXFUAFQGKQNTJ-SANMLTNESA-N	449.510	5.529	50	50	IKGA	
CC(C)(C)[Si](C)(C)Oc1ccc(CBr)cc1O[Si](C)(C)C(C)(C)C	195896641	JTUYOXSZCAQROV-UHFFFAOYSA-N	431.563	7.350	50	50	IKGA	
COc1ccc(COc2ccc([C@@H]3C(C#N)=C(C)NC4=C3C(=O)CC(C)(C)C4)cc2)cc1	636731	WRXUZIOTADFVKT-RUZDIDTESA-N	428.532	5.402	50	50	IKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cc(Cl)ccc1OCc1ccccc1	644029	GPAFORNSAQHKBA-JOCHJYFZSA-N	434.923	5.370	50	50	IKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	713325	ZBMPWJVJGYRYOH-JOCHJYFZSA-N	433.939	5.289	50	50	IKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)c1ccc(Cl)cc1	4261088	QSHANCVWHXMBJS-JVWAILMASA-N	428.875	5.476	50	50	IKGA	
N#C/C(=C\c1ccc(OCc2ccccc2)c(Br)c1)c1nc2ccccc2[nH]1	9187090	WIHOHVFURKMUHY-LDADJPATSA-N	430.305	5.969	50	50	IKGA	
C=CCC[C@]1(C)/C(=N/NC(N)=O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]21	216029894	FKDQTWHEENTAQA-KXTVSZNWSA-N	443.720	7.298	50	50	IKGA	
C[C@@H](CCO)CNC(=O)Nc1cc(Br)ccc1CO[Si](C)(C)C(C)(C)C	253426156	YHFPULRZZNQPRN-AWEZNQCLSA-N	445.474	5.111	50	50	IKGA	
N#CC1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2cccc(Cl)c2)o1	999988	YAHYGVNKYXUALW-QHCPKHFHSA-N	442.906	5.300	50	50	IKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@@H](Br)[C@H](C4)[C@H]3[C@@]1(Cl)C2(Cl)Cl	254635166	ZCXWLYHFCQNFFL-COLZIWCMSA-N	445.826	5.868	50	50	IKGA	
COc1c(Cl)cc(Cl)cc1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)C[C@H](c1ccccc1)C2	1110905	XCBQPYDIZHHOLX-RNODOKPDSA-N	441.314	5.210	50	50	IKGA	
CCc1ccc([C@@H]2C(C#N)=C(N)N(c3ccccc3[N+](=O)[O-])C3=C2C(=O)CC(C)(C)C3)s1	6284094	KTESXSVLWGCMAW-NRFANRHFSA-N	448.548	5.160	50	50	IKGA	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@@]34CC[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	257347307	DPGGKQMEXXPPJG-PWGRRZMCSA-N	430.673	6.698	50	50	IKGA	
O=C(Oc1ccccc1/C=N/NC(=O)c1cccc2ccccc12)c1ccc(Cl)cc1	2553089	VOAZDLNXMXFEAN-JVWAILMASA-N	428.875	5.476	50	50	IKGA	
O=C(NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)c1ccc(Cl)cc1Cl	1819371	OVTMYAUELMFSGF-UHFFFAOYSA-N	443.721	6.014	50	50	IKGA	
CCCCCCCCCCCCCCCCCCNC(=O)NNC(=O)Cc1ccccc1	101010774	NKBMQXJAJWHYGK-UHFFFAOYSA-N	445.692	6.821	50	50	IKGA	
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1ccc(Cl)cc1Cl	2531205	OKJVMQDJINOVQA-BRJLIKDPSA-N	433.722	5.990	50	50	IKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SC)=C(C#N)[C@@H]1c1ccccc1Cl	8440510	OWWKDNFLHIKQCZ-FQEVSTJZSA-N	425.941	5.046	50	50	IKGA	
CC1=C(C#N)[C@H](c2ccc(-c3ccccc3Br)o2)C2=C(CC(C)(C)CC2=O)N1	25694897	FVVSXIPTEJDHKB-OAQYLSRUSA-N	437.337	5.837	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccccc1OCc1ccc(Cl)cc1	43190542	LNELLXLUQJHPFN-BRJLIKDPSA-N	433.722	5.990	50	50	IKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc2ccccc12	102290393	QWBLAYICHHXHAL-XHLNEMQHSA-N	437.628	6.107	50	50	IKGA	
CS/C=C(/NC(=O)C(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100297327	KGERVSWRLCGPOT-GFMRDNFCSA-O	434.565	5.305	50	50	IKGA	
COc1ccc(-c2csc(/C(C#N)=C/Nc3cccc(Br)c3)n2)cc1OC	1191445	XVLLXEDNKKKWME-SDNWHVSQSA-N	442.338	5.566	50	50	IKGA	
Cc1ccc(-c2ccc(/C=N\NC(=O)[C@H]3COc4cc5ccccc5cc4O3)o2)cc1Cl	12362628	ATPSZTJRNOGKCK-SJYQVLOXSA-N	446.890	5.352	50	50	IKGA	
COc1ccc2c(Cl)c(C(=O)N/N=C/c3cc4ccc(C)cc4nc3Cl)sc2c1	25584256	DODBAQNMZCPJIH-YSURURNPSA-N	444.343	5.837	50	50	IKGA	
C[C@H](c1ccc2c(c1)OCCO2)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100696641	OOVVMFVSZBFJHI-JOCHJYFZSA-N	425.488	5.513	50	50	IKGA	
C[C@]12CCC(O[Si](C)(C)C)=CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O[Si](C)(C)C)CC[C@H]12	253614622	MLVIKHIRGFETED-DJBJKVAOSA-N	432.797	7.515	50	50	IKGA	
CC(C)CCOc1ccc(-c2cc(C(=O)N/N=C/c3c(O)ccc4ccccc34)n[nH]2)cc1	9110740	WGZHRWHZAVKSMX-JVWAILMASA-N	442.519	5.124	50	50	IKGA	
Cc1cc(/C=C(/C#N)C(=O)NCc2ccccc2)c(C)n1-c1sc2c(c1C#N)CCCC2	12437022	YFCDNEFYAWEFPX-BKUYFWCQSA-N	440.572	5.130	50	50	IKGA	
c1ccc(P(c2ccccc2)c2ccc(P(c3ccccc3)c3ccccc3)cc2)cc1	43242234	LIMAMKTXDWVDFW-UHFFFAOYSA-N	446.470	5.203	50	50	IKGA	
C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@]2(C#N)O[Si](C)(C)C	169832502	RWJNBTHURCCYMN-LFRJMLHLSA-N	429.677	5.806	50	50	IKGA	
Cc1ccccc1COc1cccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)c1	622868	ALRXTXAQOCWKCK-HSZRJFAPSA-N	434.499	5.182	50	50	IKGA	
CCOc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Br)cc3)o2)c1	1195861	BQHSESIQPQAIOT-FOWTUZBSSA-N	437.293	5.653	50	50	IKGA	
Cc1ccc(NC(=S)NNC(=O)c2ccc(COc3cc(C)ccc3C(C)C)o2)cc1	17101572	UPRBBYDQTPLJRN-UHFFFAOYSA-N	437.565	5.230	50	50	IKGA	
CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@@H]2[C@@H]3CC=C4CC5(CC[C@]4(C)[C@@H]3CC[C@@]21C)OCCO5	253499855	PSTZCHSKHUFSPW-KTIXQQLVSA-N	446.704	5.872	50	50	IKGA	biogenic
COc1ccccc1/C=C(\C#N)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1	16511273	RFXMZVRPYOGROW-LDADJPATSA-N	436.492	6.142	50	50	IKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc2ccccc2nc1Cl	102294494	GWJQDPDJWJXZIJ-WPWMEQJKSA-N	445.007	5.375	50	50	IKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C(C)/C=C/c1ccccc1	102316832	YLFNJEBSIXIYSY-QBHFTMPOSA-N	427.633	6.009	50	50	IKGA	
CCc1ccc(C(=O)CSC2=C(C#N)[C@@H](c3cccc(C)c3)C(C(C)=O)=C(C)N2)cc1	1199294	ZUXUNGVKJNKOFT-RUZDIDTESA-N	430.573	5.459	50	50	IKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2C)cc1	4259348	CXSQAGGMWZHWKW-LQKURTRISA-N	444.531	5.175	50	50	IKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCC(=O)O)cc1	102316405	SVTXOQAQAYUWCN-LHLOQNFPSA-N	432.605	6.081	50	50	IKGA	
Cc1ccc(-c2cc(C(=O)N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[nH]n2)cc1	5297328	RCKPWLSHNSTULZ-JFLMPSFJSA-N	432.568	5.450	50	50	IKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	4282767	ZGEJSMPEAUJABA-GNYKCMPYSA-N	444.512	5.038	50	50	IKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)C(=O)Nc1cccc(Cl)c1Cl	2568821	SMYMBQJLGJMGLA-LGJNPRDNSA-N	436.298	5.389	50	50	IKGA	
O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(OCc2ccccc2Br)cc1	2948501	WQKMAZQIJYMGFO-VULFUBBASA-N	448.320	5.273	50	50	IKGA	
Cc1cc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(Cl)c(Cl)c1	15684642	XRWSGXVBUBBVTP-YBEGLDIGSA-N	428.294	6.086	50	50	IKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@@]2(C#N)O[Si](C)(C)C)C1	253499441	HFIRUZWOLLSWDK-XSGVOWHTSA-N	431.693	6.075	50	50	IKGA	biogenic
Cc1ccccc1C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2553269	SPMIRTTXZPEWGB-LQKURTRISA-N	442.902	5.785	50	50	IKGA	
CCc1ccc(-c2cc(C(=O)N/N=C(\C)c3cc(O)ccc3O)c3cc(C)ccc3n2)cc1	13321448	FSKPZMHSPLRVPD-STBIYBPSSA-N	439.515	5.338	50	50	IKGA	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N/N=C/c1c[nH]nc1-c1ccccc1	667724	FZLUKFLZBNWVTF-OPEKNORGSA-N	440.290	5.111	50	50	IKGA	
Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2	841921	LVDIZNBHPMGNJJ-SFHVURJKSA-N	431.710	5.359	50	50	IKGA	
COc1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)ccc1OCc1ccccc1Cl	948056	LRKXDKWZNFMKAC-DEDYPNTBSA-N	439.920	5.266	50	50	IKGA	
CSc1ccc(NC(=O)[C@@H](Br)[C@H](Br)c2ccccc2)cc1	1751360	IJOUVZZRLWFRLT-CABCVRRESA-N	429.177	5.247	50	50	IKGA	
Cc1cc([N+](=O)[O-])ccc1N/C=C(\C#N)c1nc(-c2ccc(Br)cc2)cs1	10232888	VGTUMMCGVZKJCA-GXDHUFHOSA-N	441.310	5.766	50	50	IKGA	
Cc1cc(C)c(NC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(C)c1	207853957	AMXFNJIHCRQLNA-HMAPJEAMSA-N	433.515	5.405	50	50	IKGA	
Clc1cc(Cl)c(SSc2cc(Cl)c(Cl)cc2Cl)cc1Cl	1762672	ZUVJVEOHQKNMPN-UHFFFAOYSA-N	425.016	8.406	50	50	IKGA	in-vitro
O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cc(-c2ccc3ccccc3c2)n[nH]1	5403097	BVACEIUFWQLVGC-MTDXEUNCSA-N	432.483	5.786	50	50	IKGA	
O=C(CCn1cnc(-c2ccccc2)c1-c1ccccc1)N/N=C/c1ccc(Cl)cc1	1469530	FWEWZZSJUZJOID-OGLMXYFKSA-N	428.923	5.411	50	50	IKGA	
CC(C)(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1	2090126	DDIPVNCPURGVCL-STBIYBPSSA-N	441.962	6.617	50	50	IKGA	
C/C(=N\NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccc(Br)c1	4531271	UDLQUERFIQCLLN-JVWAILMASA-N	444.332	5.818	50	50	IKGA	
CCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@@H]1c1ccc(OCc2ccccc2)cc1	12412745	LLHHNTFBYFDJAX-VWLOTQADSA-N	440.499	5.410	50	50	IKGA	
Cc1cc([C@@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c(C)s1	27550641	YZENAVOYTHYZJP-HXUWFJFHSA-N	443.494	5.689	50	50	IKGA	
CCCc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O2	1251086	UFSLXJQJECDGCH-IBGZPJMESA-N	425.319	5.350	50	50	IKGA	
BrC[C@@H](Br)c1ccc([C@H](Br)CBr)cc1	1627103	KDBQQANTDCVPDZ-NXEZZACHSA-N	449.806	5.348	50	50	IKGA	in-vitro
CCc1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3[N+](=O)[O-])C3=C2C(=O)CC(C)(C)C3)s1	6284216	KTESXSVLWGCMAW-OAQYLSRUSA-N	448.548	5.160	50	50	IKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)[nH]n2)cc1	102302049	DGPDGIZTESTHKZ-OVVQPSECSA-N	436.531	5.719	50	50	IKGA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	257348471	FWPYIYVSYQRISA-YCSWUBHDSA-N	426.641	6.394	50	50	IKGA	
c1ccc(C(O[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1	169816341	RUPYNOSVAGABKY-UHFFFAOYSA-N	442.634	5.460	50	50	IKGA	
N#Cc1ccc(NNC(=O)c2ccc(S(F)(F)(F)(F)F)cc2)c(C(F)(F)F)c1	799747538	BANAJSGEBMEFKU-UHFFFAOYSA-N	431.308	5.991	50	50	IKGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)cc3Cl)cc2)c1	2585017	VYHOVWMTRMXVQT-DHRITJCHSA-N	427.287	5.285	50	50	IKGA	
O=C(N/N=C/c1ccccc1C(F)(F)F)c1ccccc1OCc1ccc(Cl)cc1	4365474	HUJWBNJDUZZBFH-UVHMKAGCSA-N	432.829	5.702	50	50	IKGA	
CCOC(=O)N/N=C(/C)[C@H]1[C@H](CC)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	253505621	KYGNNLDSEWCYTO-VXSSMRPVSA-N	430.633	5.684	50	50	IKGA	biogenic
N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)[C@@H]2CCCC=C12	2759379	IFLRSSHWMOJWAA-DYESRHJHSA-N	445.320	5.303	50	50	IKGA	
COc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2F)cc1	17100802	YPMPITWKWKNNRA-LDADJPATSA-N	436.870	5.612	50	50	IKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(C)cc2)cc1	4230040	AZSNKDSNXCLMLB-MTDXEUNCSA-N	438.531	5.400	50	50	IKGA	
CCCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3Cl)c21	8854897	TVROOYUWIHUKBP-GOSISDBHSA-N	441.318	5.390	50	50	IKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(OC)ccc1OC	102314136	XPHJFNCJZTVPBA-WEMUOSSPSA-N	446.676	7.415	50	50	IKGA	
CCOC(=O)N/N=C(/C)[C@H]1[C@H](CC)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118913399	KYGNNLDSEWCYTO-LLOAYLEYSA-N	430.633	5.684	50	50	IKGA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	2553663	IHQGOSVYKFEAHB-HEOQCTJZSA-N	443.330	5.490	50	50	IKGA	
N#C/C(=C\c1ccc(Br)o1)c1nc(-c2ccc(Br)cc2)cs1	3997485	AYXBTJYCGKLNKY-YRNVUSSQSA-N	436.128	5.992	50	50	IKGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1nc(-c2ccccc2)cc(-c2ccccc2)n1	2935050	VIMLIXNJKNRKHC-JFLMPSFJSA-N	447.325	5.881	50	50	IKGA	
CC(C)(C)[C@H]1CCc2c(C(=O)N/N=C\c3ccc(Br)s3)csc2C1	4510816	ROGZIIMBSZJRKY-NUSHWZLESA-N	425.417	5.487	50	50	IKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(C)c2)cc1	102281153	XABVHUZSSVYMJD-SGWCAAJKSA-N	436.596	6.585	50	50	IKGA	
COc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1ccccc1OCc1ccccc1F	5941142	JPVJJOWBKZTGFB-LDADJPATSA-N	436.870	5.612	50	50	IKGA	
COC(=O)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1	19799918	XZAWBXWSCDKXFO-JFLMPSFJSA-N	443.890	5.106	50	50	IKGA	
CCSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2OC)=C(C)N1	841850	KDYDOFDGQAYYHG-NRFANRHFSA-N	439.968	5.436	50	50	IKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3cccc(OC)c3)[nH]n2)cc1	102302521	AKNCUAYHSXNDJC-ZXVVBBHZSA-N	448.567	5.589	50	50	IKGA	
N#C/C(=C\c1cc2ccccc2nc1Cl)c1nc(-c2cc3ccccc3oc2=O)cs1	16511348	KHJBPEXGPGFGQI-LICLKQGHSA-N	441.899	6.182	50	50	IKGA	
C[C@@H](/C=N\NC(=O)c1csc2c1CC[C@@H](C(C)(C)C)C2)Cc1ccc2c(c1)OCO2	17095082	SKQUBUCBSGIHBH-AXGMASFESA-N	426.582	5.222	50	50	IKGA	
COc1ccc(-c2csc(/C(C#N)=C\Nc3cccc(C(F)(F)F)c3)n2)cc1OC	15659456	ZQHMAIRFHSGPDW-KAMYIIQDSA-N	431.439	5.823	50	50	IKGA	
COc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)cc1C	100032724	BDGUINGZRGNLPD-UHFFFAOYSA-N	436.532	5.321	50	50	IKGA	
O=C(CCCCCCCC(=O)N/N=C/C=C/c1ccccc1)N/N=C/C=C/c1ccccc1	4527889	OLRQJKNJLDHRTE-RPJKECIZSA-N	444.579	5.348	50	50	IKGA	
CCCCCCCCCCCCCCCc1ccc(C(=O)NNC(=S)SC)cc1	100813083	XFJXGWAFYZCRAE-UHFFFAOYSA-N	436.731	7.203	50	50	IKGA	
Cc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)c2C)cc1[N+](=O)[O-]	1195748	PNPUYMUEAQPMKY-WQRHYEAKSA-N	434.883	5.510	50	50	IKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cc(/N=N/c2ccccc2)ccc1O	18062165	NWZHFVLBGNIVFO-HDARYGDVSA-N	443.290	5.644	50	50	IKGA	
c1ccc(C[C@H](c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100660679	SHXPYIWONJGPKI-JGCGQSQUSA-N	443.550	6.965	50	50	IKGA	
CC(C)(C)OC(=O)c1cc(C(Br)Br)nc2ccc(Cl)cc12	101079413	QVQDSGDBXDSPDH-UHFFFAOYSA-N	435.543	5.632	50	50	IKGA	in-vitro
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1	4210664	NVOIKIXKEMZLQY-DHRITJCHSA-N	427.287	5.285	50	50	IKGA	
CCOC(=O)[C@H]1C(O)=NC(SCc2ccc(Cl)cc2)=C(C#N)[C@H]1c1ccccc1F	9088018	XIODGRVNNHNXAB-RTBURBONSA-N	444.915	5.381	50	50	IKGA	
CC/C(=N\NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1	12362588	HQHDDECLFDKPFE-LHLOQNFPSA-N	439.556	5.618	50	50	IKGA	
COc1cc(/C=C(/C#N)c2ccc(F)cc2)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1	12364108	MQYJLBIRKRNXAU-NVMNQCDNSA-N	438.842	6.039	50	50	IKGA	
CC(C)Oc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3O)nc3ccccc23)cc1	17094433	HARYRFMHRYGDJY-JVWAILMASA-N	425.488	5.159	50	50	IKGA	
CC(C)(C)c1ccc([C@@H]2C(C#N)=C(N)N(c3c(F)cccc3F)C3=C2C(=O)CCC3)s1	720264	DRIVTBWRPTYGEZ-FQEVSTJZSA-N	439.531	5.629	50	50	IKGA	
CC(C)[Si](O[C@H]1C=COC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C	169833993	MKMPZBFQTKBEIC-XZOQPEGZSA-N	428.806	7.652	50	50	IKGA	
N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)C(=O)Nc1cccc(C(=O)O)c1	408542248	KCYYBSDEJHICQW-JLHYYAGUSA-N	427.243	5.497	50	50	IKGA	
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccc(C)cc1)c1ccc(NC(=O)c2csc(C)c2)cc1	13321997	NFRKEFNLGGMKDN-LPMGKWFESA-N	431.561	5.261	50	50	IKGA	
COc1cccc(-c2c([C@@H]3c4ccccc4C(=O)N3CCCCl)c3ccccc3n2C)c1	334162621	CYKCZRZQDHUFPJ-SANMLTNESA-N	444.962	6.028	50	50	IKGA	
CC(C)(C)[Si](C)(C)OCc1ccc(Br)cc1NC(=O)c1ccnc(F)c1	170606074	XHVGBVCOVDNABQ-UHFFFAOYSA-N	439.401	5.757	50	50	IKGA	
CCOc1cc(/C=N/NC(=O)c2cccc(OC)c2)ccc1OCc1ccc(Cl)cc1	4335704	BGNPHCGPYHZTCL-CVKSISIWSA-N	438.911	5.090	50	50	IKGA	
COc1cccc(-c2c([C@H]3c4ccccc4C(=O)N3CCCCl)c3ccccc3n2C)c1	334162620	CYKCZRZQDHUFPJ-AREMUKBSSA-N	444.962	6.028	50	50	IKGA	
c1ccc(P(c2ccccc2)c2ccccc2-n2c3ccccc3c3ccccc32)cc1	575415963	JPVSMRIBFLAYKE-UHFFFAOYSA-N	427.487	6.542	50	50	IKGA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3[nH]2)c(C)c1	12621474	PPPVGBMYLIOKGU-CAPFRKAQSA-N	445.526	6.187	50	50	IKGA	
O=C(N/N=C/c1ccccc1Br)c1cc(-c2ccccc2)nc2ccccc12	2210329	VJTWVRGIXPPDDH-MFKUBSTISA-N	430.305	5.428	50	50	IKGA	
N#C/C(=C\c1ccccc1OCc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1	2850903	USSMCUHJVRWIKS-QGOAFFKASA-N	444.339	5.911	50	50	IKGA	
COc1ccc2nc(/C(C#N)=C\c3ccccc3OCc3cccc([N+](=O)[O-])c3)[nH]c2c1	16393197	ZIPCIJHVZYBUIS-PDGQHHTCSA-N	426.432	5.123	50	50	IKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1c2ccccc2cc2ccccc12	102294226	YGDMZSGNMBWQQG-VUTHCHCSSA-N	431.580	5.700	50	50	IKGA	
Cc1ccc(N2C(N)=C(C#N)[C@@H](c3c(F)cccc3Cl)C3=C2CC(C)(C)CC3=O)cc1	3105234	SXYWNKGPFGQOIV-NRFANRHFSA-N	435.930	5.728	50	50	IKGA	
CCc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	6283954	FXJBQYLWRIMUEM-HSZRJFAPSA-N	431.967	5.843	50	50	IKGA	
CC(/C=N/NC(=O)CSc1nnc(SCc2ccccc2)s1)=C\c1ccccc1	8837470	NRYISFLPAPONHG-WWHPCQJGSA-N	440.619	5.128	50	50	IKGA	
COc1cc(/C=C(/C#N)c2ccc(C#N)cc2)cc(Cl)c1OCc1ccc(Cl)cc1	16195474	QZPIZYGAAWNNCV-JMIUGGIZSA-N	435.310	6.517	50	50	IKGA	
N#CC1=C(N)N(c2ccccc2Cl)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl	707185	AZZKOCKVVCRQGL-HXUWFJFHSA-N	444.749	5.952	50	50	IKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OCC)cc1	102288728	DETAWUQQEILCFO-NHFJDJAPSA-N	431.621	5.353	50	50	IKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(N(C)C)cc1	102284559	BPGHWGKTABJIMC-NHFJDJAPSA-N	430.637	5.020	50	50	IKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(C)cc3)[nH]n2)cc1	102302024	LIUHHKHDRPYRDG-ZXVVBBHZSA-N	432.568	5.888	50	50	IKGA	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C[C@@H]1I	257348137	BRIGFVPKSRVNOO-LRYMJBRHSA-N	444.397	5.764	50	50	IKGA	
CCN(CC)c1ccc(/C=C(\C#N)C(N)=S)c(OCc2ccc(Cl)cc2Cl)c1	2886679	QFJVYJXNKDXRBU-CXUHLZMHSA-N	434.392	5.612	50	50	IKGA	
O=C(NNc1nc(O)c2ccccc2n1)c1cc(-c2ccc(Cl)s2)nc2ccccc12	758307016	AYLQNZZVGGKQFF-UHFFFAOYSA-N	447.907	5.022	50	50	IKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	4330993	IHQGOSVYKFEAHB-JOBSNELWSA-N	443.330	5.490	50	50	IKGA	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(Oc3ccc(Cl)cc3)c2)C(C#N)=C(N)O1	1227845	QXXLSEJNAGWEKN-NRFANRHFSA-N	438.911	5.557	50	50	IKGA	
c1ccc(P(c2ccccc2)c2ccccc2P(c2ccccc2)c2ccccc2)cc1	59063221	NFRYVRNCDXULEX-UHFFFAOYSA-N	446.470	5.203	50	50	IKGA	in-vitro
CCCc1nn(-c2ccccc2)c2c1[C@@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2	1472220	KCBNQNIUXJMALA-GOSISDBHSA-N	425.319	5.350	50	50	IKGA	
COc1ccccc1C(=O)N/N=C/c1c(OC(=O)c2ccc(C)cc2)ccc2ccccc12	2553237	VASCSJCVYSLCIH-OGLMXYFKSA-N	438.483	5.140	50	50	IKGA	
Cc1cc(OCc2ccc(/C=C(\C#N)C(=O)Nc3cc(Cl)ccc3C)o2)ccc1Cl	19633204	HGUBVVXWYVVNJY-MHWRWJLKSA-N	441.314	6.328	50	50	IKGA	
Cc1ccc([C@@H]2C(C#N)=C(N)N(c3ccccc3Br)C3=C2C(=O)CCC3)s1	1108630	OFIDSJVYWMUQKO-IBGZPJMESA-N	440.366	5.124	50	50	IKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1	4210005	OKFNLHJXASUOJY-ASHLOBBCSA-N	442.515	5.248	50	50	IKGA	
N#C/C(=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1)C(=O)Nc1ccc2ccccc2c1	15685879	MRNYMCXEWPLUOS-LDADJPATSA-N	442.858	5.997	50	50	IKGA	
CCc1ccc([C@@H]2C(C#N)=C(N)N(c3ccccc3C#N)C3=C2C(=O)CC(C)(C)C3)s1	1171729	VWDJJUZPURMQGH-QFIPXVFZSA-N	428.561	5.123	50	50	IKGA	
Cc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccco3)C3=C(CC(C)(C)CC3=O)N2)cc1	2849484	FRVRHOKSNXPNNP-QFIPXVFZSA-N	447.560	5.025	50	50	IKGA	
Cc1ccc(Sc2c(/C=N/NC(=O)c3ccccc3O)c(C)nn2-c2ccccc2)cc1	2899513	TXNGEZGPSLJMNI-WGOQTCKBSA-N	442.544	5.110	50	50	IKGA	
COc1cc(/C=C(/C#N)c2ccc(F)cc2)cc(Br)c1OCc1ccccc1	16393745	IWKYMFQFMAKLBC-ODLFYWEKSA-N	438.296	6.240	50	50	IKGA	
CCc1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3C#N)C3=C2C(=O)CC(C)(C)C3)s1	1171728	VWDJJUZPURMQGH-JOCHJYFZSA-N	428.561	5.123	50	50	IKGA	
CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CC(C)(C)C2	1172032	XSSYWYOQJHECEX-IBGZPJMESA-N	436.606	5.196	50	50	IKGA	
CCCCCCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccccc3)cs2)cc1	2906320	RVIIHYOPZZSRDG-FXBPSFAMSA-N	431.561	6.524	50	50	IKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cc2ccccc2nc1Cl	4210330	AYZXLTOQNNQVLZ-AKBIMGJMSA-N	429.907	5.473	50	50	IKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Br)cn3)n2)cc1	6388522	JSVHGOQGNQJPNE-GXDHUFHOSA-N	427.327	5.343	50	50	IKGA	
N#C/C(=C\c1cn(Cc2cccc(F)c2)c2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1	19631472	OAQODLKJFJQTDX-QGOAFFKASA-N	440.434	5.283	50	50	IKGA	
Cc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1	2530458	ASYDRRZNRYIZIC-LQKURTRISA-N	442.902	5.785	50	50	IKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2cccc3ccccc23)cc1)c1ccccc1Cl	2597745	JPSVTWCJXKQXLG-JVWAILMASA-N	428.875	5.476	50	50	IKGA	
N#C/C(=C/Nc1cc(Cl)cc(Cl)c1)c1nc(-c2cc3ccccc3oc2=O)cs1	100395052	ZDWRXLYVRZWQIU-RAXLEYEMSA-N	440.311	6.200	50	50	IKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	102289337	XGEYQQRMJWBNFA-VFCFBJKWSA-N	443.031	7.290	50	50	IKGA	
C=CCC[C@]1(C)/C(=N/NC(N)=O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]21	257348419	FKDQTWHEENTAQA-UQPINVRLSA-N	443.720	7.298	50	50	IKGA