smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(-n2c(SCC(=O)N/N=C/c3c(O)ccc4ccccc34)nnc2-c2ccc(Cl)cc2)cc1	2362325	XVZKVHZLBQEPSW-OKCVXOCRSA-N	528.037	5.997	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)c1	2585047	SWDDTRQYSDOMEW-RPPGKUMJSA-N	506.183	6.047	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(OCC)cc2)cc1	4229929	PEORMYIRCFPBAJ-GUBAARJWSA-N	630.705	6.068	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)c([N+](=O)[O-])c1)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)c([N+](=O)[O-])c1	150347487	SVEABEQMDRLLBE-AFILBLGPSA-N	871.775	7.840	50	50	KKGA	
O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1cccc(Br)c1	150353399	MGSXRWDUHCHFAP-GESPGMLMSA-N	847.772	8.010	50	50	KKGA	
CCCOc1ccc(C(=O)[C@@H](CCCC[C@@H](CN(CCCl)CCCl)C(=O)c2ccc(OCCC)cc2)CN(CCCl)CCCl)cc1	150405785	FIHYELNODRFXCI-ACHIHNKUSA-N	718.634	8.682	50	50	KKGA	
COc1ccc(OC)c(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c1	2326935	QMDNFOUCDKDKSL-RWPZCVJISA-N	522.030	5.156	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2cc(Br)ccc2OC)nnc1-c1ccc(Br)cc1	2385189	NWEOEPFGZKHSCL-OPEKNORGSA-N	579.318	5.297	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC	2544438	OVMVZBXYTHMAHW-IBBHUPRXSA-N	566.397	5.472	50	50	KKGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4326715	HMVVNHSQVXQEEO-FDAWAROLSA-N	533.028	5.070	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	4366275	QZVDWPTVPMIHHI-NXYZXBHKSA-N	546.215	5.348	50	50	KKGA	
Cc1cc(Br)ccc1N1C2=C(C(=O)CC(C)(C)C2)[C@H](c2cccnc2)C(C#N)=C1n1cccc1	12445888	YTEAQMPIZIPYHQ-RUZDIDTESA-N	513.439	6.593	50	50	KKGA	
N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2c(=O)[nH]1	59595631	BOFVTMOGSWNXKE-FCDQGJHFSA-N	562.655	5.015	50	50	KKGA	
O=C([C@H](Br)[C@@H](Br)c1ccccc1)[C@H](Br)[C@H](Br)c1ccccc1	100180011	YQZQHNNMRZCOOF-QKPAOTATSA-N	553.914	6.355	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(F)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	252394253	CIRAHYIPODMSEK-ADWPFFDDSA-N	529.977	6.689	50	50	KKGA	
COc1ccc(O/C=C/[C@@]23O[C@@H](C[C@H]2O[Si](C)(C)C(C)(C)C)[C@](C)(Sc2ccccc2)C3=O)cc1	257358139	RWQHFFCPOHQOHA-GIVVPWNHSA-N	512.744	6.640	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc1OC	705487	GGJWWNRNZGTCEJ-HSZRJFAPSA-N	508.416	5.407	50	50	KKGA	
C=CCOc1ccc(Br)cc1C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OC)c1	2506303	XFVGSVQUFJZWAP-JVWAILMASA-N	509.356	5.006	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OC(=O)c1ccc(Cl)cc1Cl	2529679	XFFSXVLLOXWSCL-VVEOGCPPSA-N	571.442	5.122	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(Cl)cc2)cc1	2531781	VMTNQCQNOCYZTE-MZJWZYIUSA-N	531.790	5.250	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)ccc1OCc1ccc(Cl)cc1	2578292	LLSBCKPOJGNEIK-KCSSXMTESA-N	515.009	6.579	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2584999	MGRBANSSDRIFJR-LUOAPIJWSA-N	512.176	6.292	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1sc2ccccc2c1Cl	4210949	GEZDPYIZNMYGEM-KFELAIKBSA-N	559.043	6.853	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4282491	OTDAPXNFAJKYLC-BQHISDPVSA-N	566.661	7.189	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)cc1	4283422	ITEAWLCBKJDKQN-STBIYBPSSA-N	539.426	5.685	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4354248	OBNYDROBKFKSAB-GUBAARJWSA-N	632.673	5.276	50	50	KKGA	
CC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1	100002806	BFMKBYZEJOQYIM-UCGGBYDDSA-N	553.623	6.630	50	50	KKGA	
COc1ccc2cc(/C=C(\C#N)c3nc(-c4cc5c(ccc6ccccc65)oc4=O)cs3)c(Cl)nc2c1	100367641	OUJOFCUBQHSNNR-YBFXNURJSA-N	521.985	7.344	50	50	KKGA	
COc1ccc(OC)c2cc(/C(C#N)=C/C(=C\N(C)C)C(/C=C(\C#N)c3ccc4c(OC)ccc(OC)c4c3)=C/N(C)C)ccc12	104313011	NSEJKIIXBPYQIZ-AAJYLUCBSA-N	614.746	7.433	50	50	KKGA	
CCOc1ccc(NC(=O)/C(C#N)=C\c2cc(I)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1	150346684	JNLCIIAFJUUAAZ-YBEGLDIGSA-N	630.351	5.853	50	50	KKGA	
CC(C)(Br)C(=O)OCCCCCCCCCCCSSCCCCCCCCCCCOC(=O)C(C)(C)Br	150353929	IEGYEGYUHSQEAZ-UHFFFAOYSA-N	704.716	10.823	50	50	KKGA	
CC1(C)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CCCC(=O)N/N=C\c1cccc([N+](=O)[O-])c1	150413816	RBGBDKCEOWQSFS-RLKJGOPYSA-N	642.500	6.102	50	50	KKGA	
C/C=C\CCCCC[C@@H]1C[C@@H](I)[C@@H]2O[C@H](OC)C[C@@H]2[C@H]1C[C@@H]1OC(C)(C)O[C@@H]1CC/C=C\C	1501069216	OELJSXHOAXWPFZ-UPASLCCQSA-N	574.584	7.597	50	50	KKGA	
N#CC1=C(N)C(C#N)(C#N)[C@@H](c2cn(Cc3ccc(Br)cc3)nc2-c2ccccc2)[C@H]2CCCC=C12	648567	LRPAIYCBRLCAFC-JYFHCDHNSA-N	535.449	5.955	50	50	KKGA	
Cc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1C	2531398	DXMKDCRNTBRURQ-KVAAJVFYSA-N	591.447	6.578	50	50	KKGA	
O=C(Oc1ccccc1/C=N/NC(=O)C(Oc1ccccc1)Oc1ccccc1)c1ccc(Cl)cc1	2543069	VGTQPVJSWCWLRP-NDZAJKAJSA-N	500.938	5.493	50	50	KKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	25623402	RMBCOIGWPVNXJG-LYIFJOSZSA-N	513.402	6.345	50	50	KKGA	
CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)N/N=C/c3ccc(OCc4ccc(Cl)cc4)cc3)cc2)sc(C)c1C	150486559	NNSJOECWKQCZKT-JNGMSOIYSA-N	634.154	6.944	50	50	KKGA	
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1c(C[C@@H](Br)CBr)cc2c(C)cc(=O)oc2c1C	216052332	KHQDREDSZQHPLL-WSXQUGQNSA-N	603.348	5.956	50	50	KKGA	
CCCCCCCC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1	239275055	BCYXZGBFKZQIMN-YBZCJVABSA-N	541.280	5.235	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3[C@H](Br)C(=O)[C@@H]2C1	613821794	OQIQFVJQPICULU-IDWBAUBOSA-N	523.596	7.592	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(Br)cc1Cl	649408	HXMNZZNLIUQMDY-QFIPXVFZSA-N	515.791	5.505	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)[C@@H]1c1ccco1	841813	AMTNTBLSPULUOL-RUZDIDTESA-N	579.476	5.757	50	50	KKGA	
CCOc1ccccc1/C=N/NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(Cl)cc1	1856429	VEWAXBOGUIPLAY-LQKURTRISA-N	522.030	5.237	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1	2531482	ZJRGFYNLEZOSHL-ZSNJKBEMSA-N	599.470	7.608	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)c1	2543344	CVHZHCXJMRPGGN-JEPNHJGPSA-N	549.026	7.364	50	50	KKGA	
CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1	2543851	MFOPUGCUXKAVTI-VULFUBBASA-N	501.764	5.484	50	50	KKGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4259500	PFIGZCCNYBNHEG-VVEOGCPPSA-N	556.427	5.316	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4303036	ZYLLEOIZIQZWIU-NZEOBHLKSA-N	507.373	6.283	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(C)c(C)c3)cc2OCC)cc1	4335739	VCBHMVDBIYFLBP-UXHLAJHPSA-N	504.583	5.239	50	50	KKGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4360073	SIULBMXJKNGIBR-RWPZCVJISA-N	503.898	5.150	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	102273742	LGNPZSRMKUUGOX-YDNFHLMPSA-N	574.633	6.564	50	50	KKGA	
O=C(COc1ccc([N+](=O)[O-])cc1Br)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1OC(=O)c1ccc(Br)cc1	150352924	BHCMNUZASAVQLE-NSKAYECMSA-N	701.078	5.539	50	50	KKGA	
O=C(N[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N/N=C/c1ccc(OCc2ccc3ccccc3c2)cc1)OCc1ccccc1	150353581	AFGQCRQUKYPFSZ-UYRQRMSVSA-N	854.960	8.850	50	50	KKGA	
COc1ccc(O[C@@H]2/C=C3\O[C@@H](C[C@H]3O[Si](C)(C)C(C)(C)C)[C@@](C)(Sc3ccccc3)C(=O)[C@H]3OCC[C@H]23)cc1	169835970	DRYDIQJYPWJVAU-SYTJLUNZSA-N	582.835	7.045	50	50	KKGA	
CCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc(Cl)cc1)N2	229873416	VNGLZAQKXPQCPS-HSDLPZIQSA-N	663.579	8.683	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CBr)CC[C@]4(C)[C@@H]3CC[C@@]12C	257350189	VJBCNYHZXKGYLM-VOGQUFBPSA-N	509.613	8.414	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)cc1	2520191	OPTFAEJKWUXWIX-FDAWAROLSA-N	543.417	6.320	50	50	KKGA	
Cc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1C	2530146	BRXUQJHAOSBQKJ-IBBHUPRXSA-N	521.400	6.512	50	50	KKGA	
Cc1ccc(C(=O)[C@H](Br)[C@@H](c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1	3123131	XECWJKVVNZJOPN-NHCUHLMSSA-N	526.224	5.938	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccn(Cc2ccc(Cl)cc2)n1	4210624	KWSIMBRUYGLQRT-FJEPWZHXSA-N	549.439	6.436	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231960	MXHAYWVEGUVWCB-ZCTHSVRISA-N	600.498	5.867	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)sc2c1CC[C@H](C)C2	4259441	MTHXEYGHBUVRJD-PUGILMICSA-N	624.140	6.226	50	50	KKGA	
CCOC(=O)c1c(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccc(OC)cc3)c2C)sc2c1CCCC2	15684729	GDSIXKAKVHGIMV-HMMYKYKNSA-N	503.624	5.765	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	102281823	DINVGVHRPAOXNO-KJFHWCLQSA-N	570.730	8.276	50	50	KKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1cccc(Br)c1	150353412	MYWHVTWALLMJMS-FJEPWZHXSA-N	645.145	7.039	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Cl)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	253500169	YHFMMZUOMCRTSB-CRRVAMEZSA-N	521.295	10.208	50	50	KKGA	biogenic
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)C(=O)Nc1cc(Cl)ccc1Cl	2530396	AWHAOWAFIKSMIG-WKULSOCRSA-N	506.345	5.455	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4326602	INPFTAGLKLZCQL-CEQVMOKUSA-N	577.420	6.349	50	50	KKGA	
CC(C)(C)c1cc(/C=N\NC(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cc(C(C)(C)C)c1O	37246234	DYKRNPSKFOZKAV-LJUMEUDFSA-N	521.061	7.049	50	50	KKGA	
CCCCCCCCN(CCCCCCCC)c1ccc(/C=C\C2=CC(=C(C#N)C#N)C=C(/C=C\c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)O2)cc1	150622459	OFYIDFQAWVRHCN-LYDIVBJWSA-N	827.299	16.610	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	239297292	DYSIKSRHWFWIRQ-JQSHXNIYSA-N	511.987	6.550	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@]4(Br)C[C@@H](OC(=O)CCCCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	253522757	PZBUHTHCCFTXDY-PWZDSNIBSA-N	658.644	11.169	50	50	KKGA	biogenic
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	2521684	JKMWLTBKTBAWEF-KVSWJAHQSA-N	533.820	6.610	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521787	YPOYUUBBINIPNV-UVHMKAGCSA-N	532.336	5.049	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)cc1	2531767	FWVMLFGFSARAIT-FADJLKOXSA-N	544.607	6.801	50	50	KKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)c1	2532228	VZHKCCFEXSPWHT-VTNSRFBWSA-N	515.009	6.673	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4327537	NZDGBUOXVQNHQZ-QFIPIBKBSA-N	683.544	7.928	50	50	KKGA	
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CP(=O)(c1ccccc1)c1ccccc1	72399762	CVRDGWDBQZPJJI-UHFFFAOYSA-N	537.597	5.316	50	50	KKGA	in-vitro
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](P(=O)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C	253498068	ZPGUJJXRYOPTEY-PRDQPJSBSA-N	572.858	10.490	50	50	KKGA	
CCCC(C)(C)OOC(C)(C)C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253502610	MQGVLLQFFLTSOQ-UBDDGWCWSA-N	558.800	7.572	50	50	KKGA	
COc1ccc([C@@H]2[C@H](C(=O)OCc3ccccc3)/C(=N\NC(=O)c3ccccc3O)C[C@@](C)(O)[C@H]2C(=O)OCc2ccccc2)cc1	254868953	XZIIAFVBBJPEML-VKRNXZNJSA-N	636.701	5.144	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)cc1Cl	2521810	ASOXVAIFGPEJIF-UVHMKAGCSA-N	532.336	5.049	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1OCc1ccc(Cl)cc1)c1ccccc1	2543771	SQDLIKKWJIZLSG-KBVAKVRCSA-N	563.835	6.665	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1	4287312	BOSGCKFFLJWKRT-UZMMJWQXSA-N	561.432	6.138	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	102295029	FNXDYBIADHILRS-FDAWAROLSA-N	542.101	6.481	50	50	KKGA	
O=S(=O)(c1cc(Br)c(OC[C@H](Br)CBr)c(Br)c1)c1cc(Br)c(OC[C@H](Br)CBr)c(Br)c1	150341663	CWZVMVIHYSYLSI-NXEZZACHSA-N	965.605	8.644	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CC[C@H](Br)[C@H](Br)CCCCCCCCCCCCC	1501015223	FMKPVTPJIPPCMU-VQUMTSNNSA-O	920.907	12.771	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1ccccc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520334	XEYGIRZQLZTMTG-FDAWAROLSA-N	571.431	5.369	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2544430	HKPVQBMFNCIIEH-AMVVHIIESA-N	527.791	6.548	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4229983	VCVRVKBLIKRSHF-YDJQKXNPSA-N	528.992	6.152	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1	4260593	RQEFSOCJHSSWRE-WMMCOQJOSA-N	531.406	6.048	50	50	KKGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1	4282582	PIHJFKQXDBADSE-RWPZCVJISA-N	521.982	5.261	50	50	KKGA	
Cc1ccc([C@H]2C(C#N)=C(n3cccc3)N(c3cc(C(F)(F)F)ccc3Cl)C3=C2C(=O)CCC3)s1	12462530	ZJHSNFVUTUVFBK-HSZRJFAPSA-N	513.972	7.534	50	50	KKGA	
CN(C)[C@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1	100032564	HEBGXQPTCJZNMN-LHEWISCISA-N	566.645	6.913	50	50	KKGA	
O=C(Nc1nccs1)/C(NC(=O)c1ccccc1)=C(/c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100471125	LWKFXOQTYOHOGX-JEIPZWNWSA-O	610.699	6.875	50	50	KKGA	
CCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	102284094	WFEIVXMNSCAIGP-WPWMEQJKSA-N	507.856	6.913	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	102316945	QUFDSQXGKDCYEH-DFKUXCBWSA-N	515.094	7.719	50	50	KKGA	
COc1ccc(O/C=C/[C@@]23O[C@@H](C[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@](C)(Sc2ccccc2)[C@@]3(O)C2=CCCO2)cc1	216540338	RHGHJQZRJCGBPL-UHJNBWIMSA-N	582.835	7.106	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@@H]2[C@H](c3ccc(F)cc3)Nc3c(ccc(Cl)c3Cl)[C@@H]2[C@H]1Cl	239235663	WLRMATSNTPBCTC-QLCNHFPUSA-N	523.844	8.079	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@]1(C)CC[C@H](OC(=O)c2ccccc2)C[C@@H]1C[C@H]3Br	257349135	LRUCATHKPYDWOQ-SAWGQOCJSA-N	571.684	9.707	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530603	HEZNRZZXVFRMTP-FJEPWZHXSA-N	523.372	5.904	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543297	HVWRLDQOGHDOTO-FABQOPTDSA-N	577.464	7.263	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4258658	WZSQLJOGTGDBNI-VJZBGCAWSA-N	548.220	5.904	50	50	KKGA	
CCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCC)cc1	102275720	PGGVYIXUEQKOAH-OVVQPSECSA-N	503.437	6.268	50	50	KKGA	
Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccc(/C=N/NC(=O)c4ccc(NC(=O)c5cccc(C)c5)cc4)cc3)cc2)c1	150342924	AAEROSVPRCNTLX-DBMXBCQFSA-N	636.712	6.336	50	50	KKGA	
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	150603215	IYKBPUVSDWZMSY-FABQOPTDSA-N	625.135	6.659	50	50	KKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=NNC(=O)c5ccncc5)CC[C@@]43C)[C@H]1CCC2=NNC(=O)c1ccncc1	252679393	LTANJFVUAIWDNA-IPGWQHMZSA-N	526.685	5.391	50	50	KKGA	biogenic
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/c1c2ccccc2cc2ccccc12	1821768	IUWGQFLRIFALCC-UZWMFBFFSA-N	513.626	6.483	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccccc1Cl	2513451	FERCXVOIMZSNFK-FDAWAROLSA-N	514.965	5.911	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cc(C)ccc2C(C)C)cc1	2531592	GJUKEBNXXKWWAF-OKCVXOCRSA-N	553.453	6.028	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)[C@@H]2c1ccc(C(C)(C)C)s1	3663828	ROBGKTAGYHSTKN-JOCHJYFZSA-N	510.501	6.749	50	50	KKGA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C	29490932	YLYNJLONDRWJIM-NCELDCMTSA-N	558.642	5.590	50	50	KKGA	
O=C(N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1)c1ccc(Br)cc1	32565730	RBQGXFIGWVSGNJ-CFRMEGHHSA-N	502.162	5.195	50	50	KKGA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCc1ccc(P(c2ccccc2)c2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1	169731068	GNCTUKGIBHXUPH-UHFFFAOYSA-N	954.464	12.788	50	50	KKGA	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)cc1	220966270	TZECNWQRDGDBHH-VUTHCHCSSA-N	500.576	5.106	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(Br)[C@H](Br)CCC[C@]4(C)[C@@H]3CC[C@]12C	257350262	VYXNUQWHPGRLNR-PXADIBECSA-N	530.473	9.389	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)ccc1OCc1ccccc1	1845525	CHQVMLDSHICNDE-QXUDOOCXSA-N	577.710	6.381	50	50	KKGA	
CC(C)(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1	2322093	KAXKOCRQSRGUKN-STBIYBPSSA-N	504.059	6.128	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)c1	2531486	LUQNBIUIUKSSIZ-UVHMKAGCSA-N	528.790	5.027	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1OC(=O)c1cccc(Br)c1	2543302	TXPSNWMYJLDNJH-VTNSRFBWSA-N	593.861	6.673	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209824	WQCSBJRTFJQYAR-PUIHGENOSA-N	543.428	6.354	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1	4287610	ZANOOMPMOXABRR-ZEHKQSLBSA-N	521.400	6.592	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(OC)cc1	4365733	LCTHWRUZJDHNIR-FMFFXOCNSA-N	538.600	5.964	50	50	KKGA	
C/C(=N/NC(=O)c1sc2ccccc2c1Cl)c1cccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1	8455904	ANTCMJRHGUWWJC-ZMGVVAQMSA-N	574.917	7.813	50	50	KKGA	
COc1cc(P(c2ccccc2)c2ccccc2)c(-c2c(P(c3ccccc3)c3ccccc3)cc(OC)nc2OC)c(OC)n1	72138068	JZOSBBLJKXSBBN-UHFFFAOYSA-N	644.648	5.694	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)c(OC)c1	102281788	DQYWZJLNHAYQID-JWHWKPFMSA-N	581.754	6.581	50	50	KKGA	
CCn1c(SCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)nnc1-c1ccc(C)cc1	102289799	UJFJRGDCXVFINH-FJEPWZHXSA-N	554.503	6.402	50	50	KKGA	
C[C@H]1N(C(C)(C)C(C)(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)N=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C	169712033	VBDIDCWENZNWIZ-KXQOOQHDSA-N	718.906	9.576	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1	169837523	WPWJTNYTXLYSJR-CFXZTHHBSA-N	705.018	7.037	50	50	KKGA	
C=CCn1c(CNc2ccccc2)nnc1S[C@H](C)C(=O)NN=Cc1ccccc1OCc1cccc(Br)c1	245253976	WDHISYSQEJEPFX-OAQYLSRUSA-N	605.562	6.049	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)CI)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257348347	DSPKLFAHUQYUBD-JVPJGYCQSA-N	596.678	9.091	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)ccc1OCc1ccccc1	1868930	RYKWJCOLUFKXEL-HNSNBQBZSA-N	584.101	6.418	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	2391518	DPBCPWRVALXKEM-LUOAPIJWSA-N	512.176	6.049	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520258	ZTAIVSGNNLLOIF-KEIPNQJHSA-N	556.578	5.400	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)c(C(C)C)cc1Br	4210763	UCGCWXQTJLZCJD-XAZZYMPDSA-N	599.934	7.497	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1OCc1ccc(Br)cc1	102316408	PRPZMYOHPMPGLF-FEZSWGLMSA-N	543.590	8.960	50	50	KKGA	
CC[C@H](Br)[C@H](Br)C[C@H](Br)[C@H](Br)C[C@H](Br)[C@H](Br)CCCCCCCC(=O)O	150344725	XIVWIZLTAYDHDS-QEOLJSOUSA-N	757.860	8.573	50	50	KKGA	in-vitro
C[Si](C)(C)[C@H]1[C@@H](CI)O[C@H](O[C@@H]2O[C@@H](CI)[C@@H]([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@@H]2[Si](C)(C)C)[C@@H]([Si](C)(C)C)[C@H]1[Si](C)(C)C	257347795	UQHKHKJCGSNUHR-PUAUNDIWSA-N	899.195	11.573	50	50	KKGA	
CC(C)(C)c1cc(/C=N/NC(=O)CSc2nnc(SCc3ccccc3)s2)cc(C(C)(C)C)c1O	2372976	DUIPBINEUTXTIN-MZJWZYIUSA-N	528.769	6.373	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	2506487	YCIDQKADZIEZKL-CIMVZPIYSA-N	565.851	6.783	50	50	KKGA	
O=C(Oc1cccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)c1)c1ccc(Cl)cc1Cl	2543706	BRAOESCONKCLSI-KPGMTVGESA-N	553.829	7.209	50	50	KKGA	
CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)[C@@H]2C1	3916235	ITFBYYCNYVFPKD-FMIDTUQUSA-N	541.736	6.743	50	50	KKGA	in-vitro
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](CC)Oc3ccc(Cl)cc3Cl)cc2)cc1	4282305	OMDHYFMGBYFMDP-QNSQCGTLSA-N	543.447	6.699	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1	4287404	RRUNLYUQSSKFHO-UGGDBLJYSA-N	547.405	5.748	50	50	KKGA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4347342	ANNOIOCUVXVVHL-IXORVSQSSA-N	501.764	5.239	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3cccc4ccccc34)cc2OC)cc1	4347457	HGXJRYDLIFOSLC-LQCVWJHPSA-N	512.562	5.384	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccccc4)cc3OC(=O)c3ccccc3)cc2)cc1	4365756	CLBWWVBXQYOEOJ-GUBAARJWSA-N	584.628	6.776	50	50	KKGA	
CCOc1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2ccco2)C(C(=O)Nc2nc3ccccc3s2)=C(C)N1	17522626	XFCAXJIYEYPZET-AREMUKBSSA-N	571.684	5.995	50	50	KKGA	
Cc1cc(C)cc(Pc2ccc3ccccc3c2-c2c(Pc3cc(C)cc(C)c3)ccc3ccccc23)c1	113522326	VMIPGHCGBQOEOQ-UHFFFAOYSA-N	526.600	8.152	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)[C@@H](C)Sc2nnc(CNc3ccc(I)cc3C)n2-c2ccccc2)cc1	150391622	UODOSSWVMBPFKF-ODIUUIGESA-N	667.621	6.270	50	50	KKGA	
CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)nnc1[C@@H]1C[C@@H]1c1ccc(Cl)cc1	150393597	BEXJTHPJOQKMIV-UDYSZWTJSA-N	655.018	6.815	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1	2530169	XIHLREMZEUIYFR-WCMJOSRZSA-N	549.366	5.901	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)c(OC(=O)c2ccccc2)c1)c1ccccc1	2531172	ABMRHWZAEYJTOY-KBVAKVRCSA-N	533.367	6.196	50	50	KKGA	
COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1OC	2531260	VUWOYZWOZLLEJI-ATZGPIRCSA-N	593.419	6.213	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1	2531785	ILDLLHKVYKTPDE-HVMFUDPSSA-N	561.432	6.138	50	50	KKGA	
COc1cc(/C=N/NC(=O)Cc2cccc3ccccc23)ccc1OC(=O)c1cccc(Br)c1	2570284	LHCKYKOZWAQYRZ-STBIYBPSSA-N	517.379	5.523	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1OC(=O)c1sc2ccccc2c1Cl	4230297	PTFDVKFJARAOBC-FABQOPTDSA-N	633.126	5.934	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(C)cc4)cc3)cc2OC)cc1	4360589	NIUHAVHWYJICBF-FADJLKOXSA-N	566.654	6.745	50	50	KKGA	
Fc1ccc(-c2sc(-c3ccccc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100855296	ZFIIYGFMPNCUPO-UHFFFAOYSA-N	516.601	7.236	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	150351333	DBGSJDWPYBTDJP-LLTUROSHSA-N	691.332	6.081	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CI)CC[C@]4(C)[C@H]3CC[C@@]12C	257350138	UZTFVVKXFMOMLY-CNSDLXMBSA-N	556.613	8.455	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(OCc2ccccc2C#N)c(I)c1	1128674	IAFOIFQXGPKABT-HSZRJFAPSA-N	551.384	5.193	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cccc(Br)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2584996	OBDJOVVPCKGYSI-RPPGKUMJSA-N	522.182	5.748	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccc(Cl)cc1Cl	4210022	MERBKJOIZGLPHJ-KKMKTNMSSA-N	503.794	6.845	50	50	KKGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4229742	YBMHOOJLSVRYPF-LGJNPRDNSA-N	509.927	5.211	50	50	KKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	4261126	BRWVHMXIZAVKSI-ODNPBWNPSA-N	589.450	7.799	50	50	KKGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)[C@H](C)Oc3ccc(OCc4ccccc4)cc3)c2)cc1	4360308	PZRJDKBSKAKULN-OXDIXYSQSA-N	524.573	5.411	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)c2cccs2)N1	8386660	VINSMCFJBUUORR-DEOSSOPVSA-N	506.052	6.352	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccncc2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1	8386661	IKDIYKUXMUYGBW-RUZDIDTESA-N	560.477	5.551	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)cc4Cl)c32)cc(Br)c1OC(=O)c1cccs1	33354521	GTMDASJKVPBYDU-FQEVSTJZSA-N	632.323	7.044	50	50	KKGA	
COc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3c(Br)cc(Br)cc3Br)cc2OC)c1	150353389	JRUJSGIJJZUVBG-KVSWJAHQSA-N	671.136	5.740	50	50	KKGA	
CC[C@H](O)CCC/C=C(\C)[C@]1(c2ccccc2)O[C@]12C[C@H]1[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@H]3O[C@@H]3[C@H]1[C@@H]2CCO	169834364	RTXWAHFRLKKVBW-AGYJFLLXSA-N	596.925	7.371	50	50	KKGA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)[C@H](Br)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]12C	257349166	MAIKGBHVJKDTPG-KNPZEWBTSA-N	583.560	5.260	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	1022978	RZXBPKUMYOOQJP-VWLOTQADSA-N	544.677	5.465	50	50	KKGA	
CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)[C@@H]1c1ccco1	1137409	OFTDEUXLOUSZRC-XMMPIXPASA-N	515.591	5.056	50	50	KKGA	
COC(=O)c1sc2cc(NC(=S)NNC(=O)[C@H](C)Sc3nc4ccccc4s3)ccc2c1Cl	2856888	WDHXHWPWEFUCDA-JTQLQIEISA-N	537.113	5.449	50	50	KKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1	4210619	VFPGMQVEMSXOAJ-STBIYBPSSA-N	516.395	5.840	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4347299	HAFIDLBESOMEIB-PUHLOBNQSA-N	632.283	7.268	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)cc2OC)cc1	4347432	SIAFRJOTCHGRAA-ICBBGLBOSA-N	552.627	6.288	50	50	KKGA	
O=C(CCC(=O)N/N=C/c1ccccc1OCc1ccccc1)N/N=C/c1ccccc1OCc1ccccc1	4527788	ZFZVWJRHJXBKAD-WXGDAXOSSA-N	534.616	5.225	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc([N+](=O)[O-])c(C)c1	8456030	UEMCZGQCOVVIJS-PMERELPUSA-N	632.639	7.451	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	102316675	KZZQSEMXCIHIKS-JJNGWGCYSA-N	585.627	9.380	50	50	KKGA	
CCN(CC)/C(=N\C(C(=O)N1CCOCC1)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	169714701	QSKCDMCGDRKLFG-XWPYRHCUSA-N	652.799	6.997	50	50	KKGA	
COCO[C@H]1C(=O)[C@@H](O)C[C@@H]([C@]2(OCc3ccccc3)CO[C@@H](c3ccccc3)O[C@@H]2CCO[Si](C)(C)C(C)(C)C)/C=C2\CC[C@H]1C2(C)C	169835136	CYIHVNULJUKQHV-UVUGDREGSA-N	694.982	7.770	50	50	KKGA	
C[Si](C)(C)C#Cc1ccc(/C=C(\C#N)c2ccc3ccc(/C(C#N)=C/c4ccc(C#C[Si](C)(C)C)cc4)cc3c2)cc1	169838365	UOSQMNGQQAUSRQ-DNJOOXRZSA-N	574.876	9.426	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](C)Br)CC[C@]4(C)[C@H]3CC[C@]12C	1772492680	HQCIIKWOMRRRPN-RAMCZJQRSA-N	521.624	8.723	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3c(OC(=O)c4ccc(Cl)cc4Cl)ccc4ccccc34)cc2)cc1	2543695	PITUBDJNQXBVDH-ODNPBWNPSA-N	583.471	8.017	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)cc2OCC)cc1	4283483	MNXMLVPXMBJGHM-HNSNBQBZSA-N	605.485	6.538	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(OCC)cc3)ccc3ccccc23)sc2c1CC[C@H](C)C2	4303270	FDHJERAJKWSEBH-VLYFLALVSA-N	627.719	5.910	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4347189	JLARSMQTDMAUMI-QUQJVCFCSA-N	541.818	6.937	50	50	KKGA	
CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc3ccccc23)ccc1OCc1cccc(C(F)(F)F)c1	20175996	MHXQDHAMNBQFCL-HZHRSRAPSA-N	516.519	7.382	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1	100611987	WOCUFEFUWONNMA-RUMWWMSVSA-N	538.076	6.887	50	50	KKGA	
O=C(/C=C/c1ccc(/C=C/C(=O)C/C(=N/NC(=O)c2ccccc2O)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C/C(=N/NC(=O)c1ccccc1O)C(=O)NC12CC3CC(CC(C3)C1)C2	150661949	DLBQKCSQZHYWSK-ULILQHBASA-N	893.054	6.785	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1c(F)cccc1Cl	1111432	ZDEMOTQDPXZSAV-MYUZEXMDSA-N	500.957	6.267	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)ccc1OCc1ccc(Cl)cc1	2518501	UZEFHSYURUNBKF-XODNFHPESA-N	520.800	5.713	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc2ccccc12	2543342	IBWGUWHQCNKDBD-WKULSOCRSA-N	550.796	5.564	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1OC	2544512	GRFCPAMPJTXEFY-QLQYKETESA-N	574.633	6.728	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4282490	OTDAPXNFAJKYLC-VASYSOCMSA-N	566.661	7.189	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1	4282844	COAUPUZVOGPRAW-NKZWWHGNSA-N	560.242	5.657	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1cc(Br)ccc1O	51075731	IQRGXZJEYOIXAW-RPPGKUMJSA-N	529.847	5.449	50	50	KKGA	
COc1ccc(CCN/C(N)=C(C#N)/C=C2\C(=O)N(c3c(Cl)cccc3Cl)c3ccccc32)cc1OC	100309654	AIRJHXTXYIVGSD-WNZWYRGHSA-N	535.431	5.598	50	50	KKGA	
NC(=O)NC(=O)/C(S)=C(/NC(=O)c1ccc(Cl)cc1Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101137053	FOSYPGPYKBZUKH-UHFFFAOYSA-O	595.468	5.011	50	50	KKGA	
CC(C)[Si](OC[C@H]1O[C@]2(CCCC2=O)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C	169833969	FKMJSMHOGBAXEC-JIWQRGMRSA-N	643.187	10.410	50	50	KKGA	
CC(C)(C)[Si](O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)(c1ccccc1)c1ccccc1	257356957	LGVMGESIRRQLTP-MQZUVVNBSA-N	526.837	7.464	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/C=C/c3ccccc3[N+](=O)[O-])n2-c2ccc(C)cc2)cc1	1823352	RFAITYXPNHKMPQ-GMKGVLOQSA-N	528.594	5.067	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	2521855	KWSYQDAWVCMRAF-FMFFXOCNSA-N	584.053	6.277	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1	2543051	NOKQERTUVNIZDV-VTNSRFBWSA-N	536.613	5.268	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccccc3OCc3ccc(Br)cc3)cc2)cc1	4231832	LAIVOHVFWWXWEJ-UXHLAJHPSA-N	578.488	5.901	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	4282801	YCIDQKADZIEZKL-INOZVXBCSA-N	565.851	6.783	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4326955	WULRRRMFKHTNRS-XCUFNJLKSA-N	558.634	7.042	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	4360495	RFXWCBSYNCACOY-KBVAKVRCSA-N	563.835	6.665	50	50	KKGA	
CSc1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	97976881	LNMMQQAVKSMAKJ-UHFFFAOYSA-N	521.429	6.990	50	50	KKGA	
CC(=O)NC[C@H](I)C/C(C)=C1\O[C@@H]2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2[C@H]1C	257198862	KGBSGBJFEOXATN-BMVHLNEKSA-N	623.616	6.746	50	50	KKGA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)c2ccccc2)C[C@@H]1C[C@H]3Br	257349136	LRUCATHKPYDWOQ-SYKJLKLJSA-N	571.684	9.707	50	50	KKGA	
CCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C(C#N)C#N	95682047	WMROAVPUQAYXRI-UHFFFAOYSA-N	546.540	6.111	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C\c1cc(Br)cc(Br)c1O	100308981	PZZRYQPNPWJWNX-ROTLSHHCSA-N	534.204	5.025	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2OC)cc1	102293697	ZNSHHTJAZOOYRO-RVLSWPNYSA-N	596.680	6.590	50	50	KKGA	
O=C1OC(=O)c2ccc(Sc3cc(S(=O)(=O)c4ccc(Cl)c(Sc5ccc6c7c(cccc57)C(=O)OC6=O)c4)ccc3Cl)c3cccc1c23	150654562	ZZQFDTDUPFQYMM-UHFFFAOYSA-N	743.623	9.056	50	50	KKGA	
COCCOCO[C@H]1[C@H]2CC[C@@](/C=C\OCC[Si](C)(C)C)(C2(C)C)[C@@]1(O)/C=C\[C@@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1	216552535	ZYCADIYCJOVAOT-TYUBNXOZSA-N	977.438	11.381	50	50	KKGA	
COc1ccccc1NCc1nnc(SCC(=O)NN=Cc2ccccc2OCc2ccc(Br)cc2)n1-c1ccc(Cl)cc1Cl	245239616	LDCQHWMOXKVVRG-UHFFFAOYSA-N	726.484	7.779	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1I)c1ccccc1Cl	2532162	HYXVHPRZRZSLJV-RWPZCVJISA-N	554.771	6.081	50	50	KKGA	
Cc1ccccc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2544002	XIADTMJRPOYOPZ-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NNC(=S)Nc4cccc(C)c4C)cc3N2)cc1C	2794167	HHRFIGBJWYMFJQ-FPOVZHCZSA-N	516.593	5.408	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)ccc1OCc1ccccc1	4283036	BYXPYNBYAPOPCH-KCSSXMTESA-N	601.457	5.378	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4347330	PVYHMXXMYFFLRM-QCLOQBNLSA-N	543.417	6.253	50	50	KKGA	
COc1ccc(/C=N/NC(=O)[C@]2(C)CC2(Cl)Cl)cc1CSc1nc(C(F)F)cc(C)c1C#N	8455993	UWTSMVPOEAULLR-LMIKJBOMSA-N	513.397	5.534	50	50	KKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3cccc(Oc4ccccc4)c3)[nH]n2)cc1	102300520	BBSCLPYJRRGLKQ-AWSUPERCSA-N	510.638	7.372	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccc(Br)c1	102316141	JZBWYVJFPGIYKQ-OCSSWDANSA-N	612.889	5.886	50	50	KKGA	
O=C(Oc1c(Br)cc(Br)cc1/C=N/NC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1Br	150352795	IZWKXXFAKUOJLN-VYORJIDISA-N	639.094	5.483	50	50	KKGA	
Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1	150363735	DWUYTLYNXWVYMC-BXPUEOGZSA-N	687.140	6.269	50	50	KKGA	
CC[C@H](O)CCCC[C@@](C)(O)[C@@H](O)[C@@H]1C[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C=C[C@H]2[C@@H]1CCOCc1ccc(OC)cc1	169834846	NFYDBBGYNXLCEH-VGEFJYFXSA-N	645.010	7.900	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253502384	DFUXHMHWOWANRY-WTYNHILLSA-N	567.836	10.525	50	50	KKGA	
CS[C@@]1(CO[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@H]1C[C@]21O[C@H]2C[C@H]3C(CO[Si](C)(C)C(C)(C)C)=C[C@H]2C(=O)[C@H]31	257356352	HOEGSOQATMIZLI-LXEUMTNJSA-N	562.965	7.237	50	50	KKGA	
C/C(=N\NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C)c1ccc(NC(=O)c2cccnc2)cc1	673596	HZILBBGKEDUGJP-AMVVHIIESA-N	508.365	5.758	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc(-c3cc(C)ccc3C)nc3ccccc23)cc(Br)c1O	2090944	QNFZVRJLLXCXBA-CCVNUDIWSA-N	504.384	5.759	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1	2531847	CRJVPHGDTUGGKJ-OKCVXOCRSA-N	507.373	6.528	50	50	KKGA	
O=C(CC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4527636	GJNFYVDIEGLHKL-WKCPDWHCSA-N	706.347	5.641	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4cccc(C)c4)cc3)sc2c1	25584192	NTADCVNSDOFUCG-CCVNUDIWSA-N	508.983	5.620	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	102273443	LBYGWSBZAHDTKL-AJBULDERSA-N	500.083	6.406	50	50	KKGA	
COO[C@](OC)([C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1O)C(c1ccccc1)(c1ccccc1)c1ccccc1	150349212	ZNRWTKPHNVKIJB-XOGYCULLSA-N	633.701	5.099	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccccc1F)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	245237155	XQHJBDJTSLYBOM-NKWMDNGJSA-N	593.507	8.657	50	50	KKGA	
COc1ccc(C(C)=NNC(=O)[C@@H](C)Sc2nnc(CNc3ccc(C)cc3)n2-c2ccccc2)c(OC)c1	245240353	PJALDTLYUXNAJS-OAQYLSRUSA-N	544.681	5.226	50	50	KKGA	
C[n+]1ccc(-c2cc[n+](CCCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1	585662179	LDBATBQZJHEFRW-UHFFFAOYSA-N	573.785	7.581	50	50	KKGA	in-vitro
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)[C@H]1c1ccccc1Cl	1229609	ADSJCFXNVDIEON-JOCHJYFZSA-N	501.833	6.004	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)s3)n2-c2ccc(C)cc2)cc1	1760498	BNBSYMUWDTYHBB-DHRITJCHSA-N	526.485	5.618	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1cccc2ccccc12	2276535	CTZPIEYHJCXJGV-STBIYBPSSA-N	542.462	6.092	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)c1ccc(OCc2ccccc2)cc1	2391641	WWJQXIIVWLTBPR-QXUDOOCXSA-N	534.999	7.055	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)sc2c1CC[C@H](C)C2	2520161	XKZFTONVXLHEOZ-JYSVBTJUSA-N	573.650	5.130	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1OCc1ccc(Cl)cc1)c1ccc(Cl)cc1	2543758	VHVGICVHQDPMEU-XZYGTATASA-N	569.444	7.709	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	3033423	FRGLPYTUCJCMMU-LQKURTRISA-N	503.352	5.351	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)ccc1OC(=O)c1sc2ccccc2c1Cl	4210756	UPOCOOQNGKKRKV-KVSWJAHQSA-N	533.820	6.853	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1	4295610	HOLNGPAIJXWMOF-ALQBTCKLSA-N	597.465	6.903	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1	4366449	VXZSRCJDFFLAAA-OGLMXYFKSA-N	525.399	5.376	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(C)c2)cc1	102281901	CQUNUKMAEMFSNN-DNGXXSEMSA-N	520.758	8.926	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)c(OC)c1	102282977	FLPGYTHFLZBDTI-UZWMFBFFSA-N	544.092	6.055	50	50	KKGA	
O=C(N/N=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2c3ccccc3cc3ccccc23)cc1)c1ccccc1	105528484	BQJJQZOVGUPUEC-NGQYBNPXSA-N	544.658	8.113	50	50	KKGA	
COc1ccc(C2=NO[C@@H](Cc3c(/C=N/NC(=O)c4sc5nc(C)cc(C)c5c4-n4cccc4)c(OC)c4c(c3OC)OCO4)C2)cc1	150417235	GCXKTWWVQNNRKJ-CUYUTNRCSA-N	667.744	5.958	50	50	KKGA	
C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1	245227028	WXTBHZADHSJOJD-AXEMOHCJSA-N	520.265	6.067	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	245325930	HVEKKIFYJCDJLJ-CXGUOGLPSA-N	644.407	9.825	50	50	KKGA	
COc1ccc([C@@H]2O[C@@H]3[C@H](O2)[C@H]2CC[C@@](O)(C(OCc4ccccc4)=C[C@@H]4[C@](O)(CO)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]34C)C2(C)C)cc1	1501069270	AMCHJVKVPIAIOE-KDKLETTISA-N	694.982	7.290	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](C)Br)CC[C@]4(C)[C@H]3CC[C@]12C	1772492679	HQCIIKWOMRRRPN-DCQFLTJPSA-N	521.624	8.723	50	50	KKGA	
COc1ccc(OC)c(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1	2308153	DCZFVVPCNYUNNT-CCVNUDIWSA-N	542.448	5.501	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)ccc1OC(=O)c1ccc(Cl)cc1Cl	2529712	QZWVSLSHPZGYDC-IPPBACCNSA-N	509.345	5.844	50	50	KKGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc(OC)c1OC	4329960	GQPALIPANCVRDV-YSYOEVFLSA-N	680.497	5.338	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CC(C)(C)C3)cc1CSc1ccccn1	8455990	SDJUJKXGVFUDMQ-GDLZYMKVSA-N	581.698	6.540	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1ccc(C(F)(F)F)cc1	9043163	KDJLPDCSKDAPLH-VFLNYLIXSA-N	502.949	5.999	50	50	KKGA	
N#CC1=C(S)N[C@](O)(c2ccccc2)[C@@H]([n+]2ccc3ccccc3c2)[C@H]1c1ccc(Br)cc1	20587074	JHNMEQVTHLWGNP-KLJDGLGGSA-O	515.456	5.328	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1)c1cccc(Br)c1	25584026	HOPWKCRBHMSPSH-LGJNPRDNSA-N	513.800	6.300	50	50	KKGA	
N#C/C(=C\c1cc(Br)c(O)c(Br)c1)c1nc(-c2ccc(Cl)cc2Cl)cs1	100496802	ULXJHBQVTWSSHC-XCVCLJGOSA-N	531.056	7.412	50	50	KKGA	
N#CC1=C(N)C(C#N)(C#N)C2(CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C2=C1CCN(c1ncc(C(F)(F)F)cc1Cl)C2	150353439	AZCSZQKWTXXUOZ-UHFFFAOYSA-N	653.418	6.398	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2	229974328	ZWUPLBQPQDBPNV-MZGZKICPSA-N	523.998	6.744	50	50	KKGA	
O=C(CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)Nc1ccc(Br)cc1Cl	239038735	DUWZDKNDIGKAOQ-VNUXUXBQSA-N	625.583	5.379	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2529572	KJGPTYGSNOXYSF-WCMJOSRZSA-N	537.399	6.294	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2543945	DJWAMNNHFZQQGS-RWPZCVJISA-N	527.802	5.579	50	50	KKGA	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(Cl)c(Cl)c1	2903169	VQRJPCKFJISJSR-DHRITJCHSA-N	541.254	5.102	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1I	4230035	MDLMGHSBDPHPNV-RVPIIJQGSA-N	575.200	5.436	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1	4260447	WGNRDJPWUJYWCV-PJLCQNFYSA-N	547.453	6.008	50	50	KKGA	
N#C/C(=C\c1ccc2c(c1)[C@H]1CCC[C@@H]1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)O	115728773	GOTRYMLNXIJMCB-STFOKLPISA-N	508.621	8.055	50	50	KKGA	
CCOC(C)(C)O/N=C1/[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[Si](C)(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O[Si](C)(C)C)[C@](C)(OC)C[C@H]1C	169744981	SFTHBPKNOPSKEE-CATVDQELSA-N	993.479	7.734	50	50	KKGA	
C[Si](C)(C)C#Cc1ccc(/C=C(/C#N)c2ccc3ccc(/C(C#N)=C\c4ccc(C#C[Si](C)(C)C)cc4)cc3c2)cc1	169838363	UOSQMNGQQAUSRQ-PXDBBHOGSA-N	574.876	9.426	50	50	KKGA	
N#CC1=C(SCc2ccccc2)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	229981249	JDQCXFCAPNRVGF-YZUZCNPQSA-N	535.012	6.507	50	50	KKGA	
O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1)c1ccc(Cl)cc1Cl	239025291	BIWHUKNORLSMJV-CRCHGLNGSA-N	588.079	5.495	50	50	KKGA	
COc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	239339270	LXVFCPQOZQMSBZ-BFYKDQAASA-N	511.987	6.550	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H](Br)[C@H](Br)[C@]4(C)[C@H]3CC[C@]12C	257350741	ZUDMAHKBJVVHNY-OVZDLBISSA-N	530.473	9.245	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](C)Br)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492681	HQCIIKWOMRRRPN-WQBJNMNVSA-N	521.624	8.723	50	50	KKGA	
O=C(/C=C\c1ccc(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccc2c(c1)OCCO2	1848443994	APRBCPXBUMKTGD-ROMGYVFFSA-N	627.741	8.287	50	50	KKGA	
C[C@@H]([C@@H]1CCC[C@H]1P(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)P(C(C)(C)C)C(C)(C)C	1857523914	VSPUBGCATGQRGJ-PNTFMKQHSA-N	562.559	9.793	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1	2529575	HBAMIKGUESLICG-OCSSWDANSA-N	502.954	5.640	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)c(Cl)c3)cc2OCC)cc1	2531754	VQGWLDBZSVSFBB-MUFRIFMGSA-N	515.393	6.164	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	2553389	OGVPJLLYYAODKB-QXUDOOCXSA-N	534.999	7.055	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(C)c(Cl)c3)cc2OCC)cc1	4326925	OTPZQTGLDXFYIG-OCSSWDANSA-N	538.000	5.144	50	50	KKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/c3cc(Br)ccc3F)nc3ccccc32)cc1	5359362	VGYJKFZMJRYNPQ-UVHMKAGCSA-N	511.420	5.537	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)nnc2-c2ccc(Cl)cc2)cc1	150429512	NMXXIHIMOJIELB-KVSWJAHQSA-N	635.769	6.369	50	50	KKGA	
C[C@@H](O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1	169830909	KEJAHGMRGCZKJW-ADHNFCLRSA-N	532.987	7.453	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]	2349707	MOFWGRUBDMAKPL-VFLBDRBMSA-N	518.986	5.403	50	50	KKGA	
O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4354151	KCNMPVYBROFTMV-QNVXDBMFSA-N	624.864	5.965	50	50	KKGA	
N#C[C@H](/C(CCCC(=O)Nc1cccc([N+](=O)[O-])c1)=N/NC(=O)c1cc2ccccc2cc1O)c1nc2ccccc2s1	102300120	QYQHZJUZIYQAPN-PVDYLZRDSA-N	592.637	6.265	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Cl)CCC)CC[C@]4(C)[C@@H]3CC[C@]12C	253499371	FRORSYDIKBYDEQ-FOMZMZOFSA-N	505.227	9.635	50	50	KKGA	biogenic
O=[N+]([O-])c1ccc(NN=C(/C=C\C=C/c2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)o2)c2ccccc2)c([N+](=O)[O-])c1	257347510	JXRVDTQMOBYDQL-DQGRITDESA-N	679.693	8.676	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Cl)CCC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525043	ILSFDWKMTIXYBP-ZJYRTPISSA-N	521.295	10.352	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Cl)c3Cl)n2-c2ccc(Cl)cc2)cc1	1757591	FADUKRIEILDWGD-XODNFHPESA-N	546.867	6.146	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccc(F)cc3)C3=C2CCCC3=O)sc2c1CCCCC2	2380240	PGQVOCZLSUDGPS-QHCPKHFHSA-N	505.615	5.638	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)COc1ccc(Cl)cc1	2532180	GXXFBUAZUGYXOO-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)c1ccc(Cl)cc1Cl	2584957	VCRLYOGXHJRUJV-KBKYJPHKSA-N	526.601	6.392	50	50	KKGA	
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	4210273	JMKPTIDAGXGWHO-ZHRWIDPGSA-N	560.639	5.191	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(OCC)cc3)cc2)cc1	4230152	MWDSWSVBYNENIT-GOJREDGKSA-N	622.678	5.825	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C)ccc3C(C)C)cc2OCC)cc1	4355318	IRECNHADSYGSFP-BIZUNTBRSA-N	532.637	6.054	50	50	KKGA	
Cc1ccccc1[C@@H]1C(C#N)=C(N)N(c2nnc(SCc3ccccc3Cl)s2)C2=C1C(=O)CCC2	12463036	NGYNHHHATQSLFB-JOCHJYFZSA-N	520.083	6.097	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1cccc(OCc2ccccc2)c1	100853772	OJKKYUHRBKDHLJ-MZJWZYIUSA-N	541.123	6.305	50	50	KKGA	
CCCCCCCCN(CCCCCCCC)c1ccc(/C=C\C2=CC(=C(C#N)C#N)C=C(/C=C/c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)O2)cc1	150622462	OFYIDFQAWVRHCN-WXKOKIAESA-N	827.299	16.610	50	50	KKGA	
O=C(Nc1cc(C(F)(F)F)ccc1Cl)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	198019734	ITRSGLMOARAAKY-TZHWMEPESA-O	630.026	7.563	50	50	KKGA	
CCOC(=O)c1c(NC(=O)CCCl)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@H]1C2	252512057	LYQYBPJEQKARMN-BZVPRCAUSA-N	502.076	6.071	50	50	KKGA	biogenic
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)cc1	2542965	QHLKQYMBXIUHMJ-VTNSRFBWSA-N	574.431	5.100	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)COc1ccc2ccccc2c1Br	4295827	ZKMJERTYBFNLHC-FJEPWZHXSA-N	596.275	6.422	50	50	KKGA	
Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CCn1c2ccc(I)cc2c2cc(I)ccc21	4528101	SIQHUISPAOZOHL-OKCVXOCRSA-N	687.323	6.347	50	50	KKGA	
CCCCN(C)C[C@@H](/C(C)=N/NC(=O)Cc1ccccc1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	102308960	BYRROZISRCQPLM-WGYFCCDZSA-N	539.676	5.713	50	50	KKGA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Cl)CCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	118918063	LUCINILKTDTAAV-VDDCNPIRSA-N	549.349	11.132	50	50	KKGA	
COCc1cc(C)nc2sc(C(=O)N/N=C/c3c(C[C@H]4CC(c5ccc(Cl)cc5)=NO4)c(OC)c4c(c3OC)OCO4)c(-n3cccc3)c12	150411768	SVMZYFZRAULRLP-QCEZVWNTSA-N	702.189	6.441	50	50	KKGA	
CCOC(=O)c1c(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)[C@H](C(=O)c3cccs3)[C@@](O)(C(F)(F)F)N2)sc2c1CCCC2	150662376	XIZYZRZKBPJEOU-LOLKONATSA-N	710.221	7.062	50	50	KKGA	
COCO[C@H]1C(=O)[C@@H](O)C[C@@H]([C@]2(OCc3ccccc3)CO[C@@H](c3ccccc3)O[C@H]2CCO[Si](C)(C)C(C)(C)C)C=C2CC[C@H]1C2(C)C	1501069195	CYIHVNULJUKQHV-JFDTZDEVSA-N	694.982	7.770	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C(C)(C)C)cc3)nnc2-c2ccc(C)cc2)cc1	1828565	WIUNSILGLCGYFO-UXHLAJHPSA-N	513.667	5.791	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1OCc1ccc(Cl)cc1	2518562	MWGHTJBKAGKSLW-CCVNUDIWSA-N	500.382	5.368	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cc(C(C)C)ccc2C)cc1OC	2531578	BBDYNBWEIONFNP-FJEPWZHXSA-N	569.452	5.646	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2532081	YNQPXZYBRSHEOC-VVEOGCPPSA-N	593.261	5.254	50	50	KKGA	
C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2543330	ZXRNSBPCZUFAAK-YGBXPQNZSA-N	552.370	6.192	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2544075	RAAWIFUJGOIAFB-XJECJHNESA-N	570.432	6.399	50	50	KKGA	
O=C(Oc1ccccc1/C=N/NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)c1sc2ccccc2c1Cl	4210354	YERHBNVGHFUFON-KVAAJVFYSA-N	625.917	8.015	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCC)cc2)cc1	4287000	BYNTWYUOGAGOJB-UXHLAJHPSA-N	569.452	5.775	50	50	KKGA	
C=CCOc1c(I)cc(I)cc1/C=C(/C#N)c1nc2cc(C)ccc2[nH]1	100144272	DMTAVPYTKBTREO-ZSOIEALJSA-N	567.168	5.710	50	50	KKGA	
CCN(CC)c1ccc2c(c1)OC(=O)/C(=C/Nc1ccc(CC(=O)NNc3c4c(nc5ccccc35)CCCC4)cc1)C2=O	100190239	CYZIIGRHLSZNAV-SGWCAAJKSA-N	589.696	5.743	50	50	KKGA	in-vitro
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	102282146	WAKLRTZHLKBTLH-FADJLKOXSA-N	598.209	8.041	50	50	KKGA	
O=C(N/N=C\c1ccc2ccc3ccc(/C=N/NC(=O)/C(=C/c4ccccc4O)NC(=O)c4ccccc4)nc3c2n1)/C(=C/c1ccccc1O)NC(=O)c1ccccc1	150350149	NSFMTNSQZOBLQC-CSJSHZHOSA-N	794.828	6.037	50	50	KKGA	
O=C(N/N=C\c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(/N=C/c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1	150352146	CYIHDEKXICNWCO-KHMPPYOTSA-N	729.705	5.553	50	50	KKGA	
CCOc1ccc(Cc2cc([C@@]3(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)ccc2Cl)cc1	202623365	UTFIOIDDBKLFAJ-IZDBAANZSA-N	713.609	8.385	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Br)cc1)N2	229850187	ZOQLLVCOPXRYKP-OMJUENHASA-N	557.897	7.599	50	50	KKGA	
CC(=O)Nc1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccccc1F)N2	229865912	PREJUUCGALKQSW-BEGWYFQMSA-N	512.006	6.731	50	50	KKGA	
CCCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC(=O)OC[C@@H](O)CO	1501017426	XXBCOZLVGAZRSV-UFYCRDLUSA-N	516.355	5.891	50	50	KKGA	
COc1ccc(COC/C(C)=C\CC[C@@H](C)C[C@@H](CI)OC(=O)/C=C(\C)[Sn](C)(C)C)cc1	1501069167	JAHHYAJSGODAFS-PVDIZYJYSA-N	663.225	7.135	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1c(F)c(F)c(F)c(F)c1F	2114949	UWGNBDWBDQMFIM-KRWDZBQOSA-N	520.454	5.421	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)C(=O)Nc1nnc(-c2ccccc2)s1	2542517	OYTQODFAGKPVLG-OKCVXOCRSA-N	556.003	5.320	50	50	KKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c([N+](=O)[O-])c1	3186668	VBGJRZHYERFZKV-RWPZCVJISA-N	522.558	6.006	50	50	KKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4329567	JNGJPXQGGOFCJH-DPNNOFEESA-N	527.407	7.212	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)cc1	4372848	XBDZXCUIGSULGV-OGLMXYFKSA-N	572.399	5.218	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)c(OC)c1	102282947	BWZWISULDGKKKM-UXHLAJHPSA-N	516.038	5.275	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2	224687900	ZWUPLBQPQDBPNV-OMJUENHASA-N	523.998	6.744	50	50	KKGA	
CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Cl)cc1)N2	229922781	WEZPTBQVLURKIX-QCCXDOPZSA-N	570.542	7.769	50	50	KKGA	
CC(C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@]2(C)C=C[C@H]1C[C@]2(O)/C=C/[C@H](C)COCc1ccccc1	257358685	VULSGKUUSZZNST-QNUXLVTCSA-N	512.851	8.023	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543093	QHXCJGUXFIEXMS-KVSWJAHQSA-N	534.783	5.272	50	50	KKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2cc(OCc3ccccc3)ccc2Br)cc1	4229688	FSUWFQRTZDHRPP-STBIYBPSSA-N	502.412	6.200	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1Cl	4302518	GIUAZUYCMLZRSP-KFELAIKBSA-N	551.426	6.682	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4354584	JOOOONQVXRHMGQ-UXVJLIRGSA-N	617.496	6.564	50	50	KKGA	
CN1C(=O)[C@]2(C(C#N)=C(n3cccc3)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c2ccccc21	12416873	RWABYGGOMKZESL-NDEPHWFRSA-N	514.507	5.641	50	50	KKGA	
O=C(N/N=C\c1c(Br)cc(Br)c(O)c1Br)c1ccc(Br)cc1	100435864	GUUBPDFTOQIVIN-SWNXQHNESA-N	555.846	5.206	50	50	KKGA	
O=C(O[C@](CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)c1ccccc1)c1ccccc1)c1ccccc1	101011083	HBRRWBJSXRKSHV-RWYGWLOXSA-N	605.694	8.006	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCCC)cc1	102293266	ZTCRENGPRBDJCQ-FEZSWGLMSA-N	502.703	7.699	50	50	KKGA	
CCOC(=O)c1c(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3)C(C(=O)Nc3ccccc3OC)=C(C)N2)sc2c1CCCC2	150386664	JTBPDQPSURVZIA-LJAQVGFWSA-N	642.803	6.519	50	50	KKGA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](C(=O)O)N2	229966818	CNUOJWXPQWZPJF-JOLDFLKNSA-N	530.046	5.360	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C	253502382	DFUXHMHWOWANRY-VTIREGEKSA-N	567.836	10.525	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2cccc(Cl)c2)=C(C#N)[C@H]1c1ccc(Br)cc1	1199326	LYEBDVMWKGYLHB-JOCHJYFZSA-N	501.833	6.004	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)c1	2531552	JWRFBNWFSFNTRE-FDAWAROLSA-N	543.417	6.173	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1C	2532174	CBMHKNSGDOPXQX-WKULSOCRSA-N	523.427	5.938	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc3ccccc23)cc1	4259221	PATZSOCJEZMGFN-MUFRIFMGSA-N	517.379	5.659	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c(OC(=O)c2ccccc2)c1)c1ccccc1	4295968	ITIMIHNDVUYXIA-NNLKUIAGSA-N	655.490	7.366	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1	33358659	OLDIYNCLDKTCIU-JWHWKPFMSA-N	559.739	7.531	50	50	KKGA	
c1ccc([P+](c2ccccc2)(c2ccccc2)c2nc(CN3CCCCC3)oc2N2CCCCC2)cc1	97976865	RIPJXNVQDZXFQH-UHFFFAOYSA-N	510.642	5.270	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	102280715	DZJTWWRZXAHHQH-AJBULDERSA-N	558.517	6.156	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	102316486	ZQYLVGXVYQLBSV-IWBSIUBASA-N	543.148	8.499	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1	150408853	KEPWSFRHPXPUEO-FXSPECFOSA-N	626.509	6.907	50	50	KKGA	
C[Si](C)(C)Oc1ccc([C@@H]2[C@@H](CC[C@H](O[Si](C)(C)C)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1	169746519	JHMCCBLFRSWDAL-SSBOKUKZSA-N	553.798	8.256	50	50	KKGA	
COCO[C@H]1C[C@H]2C(=O)[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]12	169833621	XVJSVRZCAATWNE-VFIIAQTMSA-N	622.995	6.946	50	50	KKGA	
CC[C@H]1CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1	169837709	WPWJTNYTXLYSJR-XZVFYQTISA-N	705.018	7.037	50	50	KKGA	
O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21)N1CCCC1	245231724	JKDIDVNIQNANCB-YWAOTASRSA-N	612.977	7.632	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Cl)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525049	QPRLUWUASKOVRZ-IIFFJLGTSA-N	507.268	9.962	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1cccc(Br)c1	649492	SBGCSRPNKVLUTR-HSZRJFAPSA-N	509.400	5.488	50	50	KKGA	
Cc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3)NC3=C2C(=O)CCC3)cc1	1142394	MDXCZJMYQCZNQQ-HSZRJFAPSA-N	508.441	5.559	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4260701	QSRNKNCVLSZIIU-DPNNOFEESA-N	603.100	5.925	50	50	KKGA	
CCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCC	100022563	MQQKTNDBASEZSD-UHFFFAOYSA-N	571.122	14.891	50	50	KKGA	
c1ccc([P+](CCOCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100844460	NJBGGFGJVQAWEK-UHFFFAOYSA-N	596.691	6.991	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC[C@H](Br)[C@@H](Br)CCCCCCCCCCC	150345075	JYNIJUKRMQKJED-WKSNTLBMSA-O	920.907	12.771	50	50	KKGA	in-vitro
COc1ccccc1NCc1nnc(SCC(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)n1-c1ccc(Cl)cc1Cl	150470811	LDCQHWMOXKVVRG-YSYOEVFLSA-N	726.484	7.779	50	50	KKGA	
c1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)[Si](c3ccccc3)(c3ccccc3)O2)cc1	169817407	SHVOLHNNPZAGHB-UHFFFAOYSA-N	777.189	5.161	50	50	KKGA	
CC[Si](CC)(CC)O[C@H]1C[C@H]2C(C)(C)C(C)=C[C@@]2(CCCOCOC)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](OCOCC[Si](C)(C)C)[C@]12C	169835389	CXJSNQBVAPIJMN-YMQYVTQYSA-N	741.332	11.274	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](N3C=C[C@@H](NC(=O)c4ccccc4)N(C)C3=O)[C@H](OC)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	197366636	LCLFYBGFFZSQOB-NYKFRGLBSA-N	794.034	7.780	50	50	KKGA	
Cc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(Sc3oc(C)nc3[P+](c3ccccc3)(c3ccccc3)c3ccccc3)o2)cc1	230290253	VZVCUIPEUMCYRO-UHFFFAOYSA-N	794.897	9.336	50	50	KKGA	
CC[C@H](O)CCC/C=C(\C)[C@]1(c2ccccc2)O[C@]12C[C@H]1[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H]3O[C@H]3[C@H]1[C@@H]2CCO	257358119	RTXWAHFRLKKVBW-WRVOYIDZSA-N	596.925	7.371	50	50	KKGA	
COc1ccc(C(OCc2ccccc2)(c2ccc(OC)cc2)[C@@H]2OC[C@H](n3cc(C)c(O)nc3=O)[C@@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H]2O)cc1	575435717	RUNIPLKPHHLPHG-CLLHQPRTSA-N	732.947	6.143	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccccc1Br	1807761	ZXGNYFVFARQYAC-ZVBGSRNCSA-N	513.895	5.489	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)c1	2531325	IUSJKPSWXSORIQ-FJEPWZHXSA-N	520.372	5.763	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2OC)cc1	4330502	KSZWYUYWASQHCT-SVMUSQEWSA-N	510.974	5.274	50	50	KKGA	
CC(C)=CC[P+](CC[P+](CC=C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	100696722	OPACDSYOOGCKPI-UHFFFAOYSA-N	536.680	8.256	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4ccc(Cl)cc4Cl)cc3)sc2c1	102307186	FBXYYHRAPISIDV-KVSWJAHQSA-N	533.820	6.853	50	50	KKGA	
CC(C)(C)OC(=O)[C@H](CSSC[C@H](NC(=O)OC[C@@H]1c2ccccc2[C@@H]2CCC[C@H]12)C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21	150385946	QGWOYZLGEIXRTK-ATKPTVGKSA-N	789.029	8.734	50	50	KKGA	
O=C(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	245189307	QDHLRGOEEBWEIB-BFYUJEOXSA-N	830.100	9.030	50	50	KKGA	
CC(=NNC(=O)CSc1nnc(CNc2ccccc2)n1-c1ccccc1)c1ccc2ccccc2c1	245241151	YALGRPIFNVEBAO-UHFFFAOYSA-N	506.635	5.665	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Br)CC)CC[C@]4(C)[C@H]3CC[C@]12C	253502745	UKWGOBGGUGJZAH-YYQBDJRJSA-N	551.719	10.118	50	50	KKGA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[C@@H](C)I)CC[C@]4(C)[C@H]3CC[C@@]21C	1857524899	RPNZXKGKNPDEGJ-AENLZBLWSA-N	582.651	9.153	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1	2358058	MEFBUHNSYOXCSQ-OKCVXOCRSA-N	538.504	6.781	50	50	KKGA	
CCOc1ccc(Br)cc1C(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	2506292	PHJUTXPEEKWHJH-VULFUBBASA-N	501.764	5.484	50	50	KKGA	
O=C(COc1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2584952	GHKOOJONMSGICC-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)cc1	4230202	DBHCZXRXNSFUHH-RUMWWMSVSA-N	508.574	6.038	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	102289980	CDMFPRWNJCYDFG-AJBULDERSA-N	500.083	6.406	50	50	KKGA	
C[Si](C)(C)OC[C@H]1O[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	170151202	PPFHNIVPOLWPCF-YMQHIKHWSA-N	541.071	6.075	50	50	KKGA	in-vitro
N#CC1=C(C(Cl)(Cl)Cl)N=P(c2ccccc2)(c2ccccc2)NC1=NN(c1ccccc1)c1ccccc1	334157430	JRYCDIPDEPVOEQ-UHFFFAOYSA-N	576.855	7.656	50	50	KKGA	
O=C(COc1ccccc1Cl)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	2521989	GKKKPRMDSYAQRK-OJKFRWHJSA-N	513.775	5.250	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)c1	2531423	QFQMBCQMOSXZFK-PMBODDIISA-N	502.570	6.438	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1cccc(Br)c1	4302903	HVXBEWIVMLEXSM-UPKQYBOFSA-N	547.405	5.748	50	50	KKGA	
O=C(CCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	150631936	GJLQKQKLAVLDIK-GXABEWBWSA-N	859.399	9.288	50	50	KKGA	
COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	196449164	KVHQIELPHWJPSY-BBXFGWPUSA-N	660.840	5.211	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	252394417	JIMKMDDRROAWOA-ZFXDIBMWSA-N	546.432	7.204	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)C[C@H](C)Cl)CC[C@]4(C)[C@H]3CC[C@]12C	1857524904	XROACRVMHWKIOK-HISSAXGZSA-N	651.008	9.928	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c3ccccc3cc3ccccc23)sc2c1CC[C@H](C)C2	2520386	ZOGCTVFYUNDNOV-NZEOBHLKSA-N	513.619	5.445	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(Br)cc2)cc1	2530624	GWYZBQPRYARFCD-MUFRIFMGSA-N	517.379	5.659	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(OCc2c(F)cccc2Cl)c1	2840967	ATOINQXBWKYIEM-WINIVTDRSA-N	500.957	6.267	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210865	UNRXWMPUCBUKDZ-XODNFHPESA-N	529.401	5.965	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4292857	QDNGJKKEKKPMEQ-XMDHKWJTSA-N	603.469	6.174	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccccc1Cl	4296119	GQLUQKVBJIIYCQ-BKWZTHLVSA-N	528.992	6.152	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1	4335742	RFDCWUOWSIPXLJ-FYDYWCEBSA-N	576.241	5.357	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc4ccccc4c3)cc2OCC)cc1	4354446	NTINOXZLBJCZIV-QZNWDDDSSA-N	540.616	6.164	50	50	KKGA	
CCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCC	4527893	GSWLRAOCCVDIRK-GKTLAHRSSA-N	652.428	6.730	50	50	KKGA	
Cc1cc(Br)ccc1N1C2=C(C(=O)CCC2)[C@H](c2cccc(F)c2)C(C#N)=C1n1cccc1	12445884	GBHLIEQMFAQHKY-RUZDIDTESA-N	502.387	6.701	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	102295308	QEULSJNHBYDHCA-RDRPBHBLSA-N	577.463	5.217	50	50	KKGA	
C=C1[C@H]2[C@H]3[C@@]2(C)CC[C@H]1[C@@]3(O)C(=C)[C@@H](CCCC1(CC/C=C(\C)COCOC)SCCCS1)CO[Si](C)(C)C(C)(C)C	169831256	HIPPFMZPHFRXPT-UUGXJFQBSA-N	637.081	9.228	50	50	KKGA	
CC(C)(C)[Si](OCCN1CCN(CCOc2ccc(Br)cc2F)CC1)(c1ccccc1)c1ccccc1	230555141	YNKPCCJRGJGVEI-UHFFFAOYSA-N	585.634	5.161	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CBr)CC[C@]4(C)[C@@H]3CC[C@]12C	257350188	VJBCNYHZXKGYLM-UWXJPDKPSA-N	509.613	8.414	50	50	KKGA	
COCO[C@H]1C(=O)[C@@H](C)[C@@H]([C@@]2([C@@H](OCc3ccc(OC)cc3)[C@H](C)O)COC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)CC[C@H]1C2(C)C	257356248	HAKLHXVTTQDZRE-LVNQHXIQSA-N	709.006	6.255	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@H](OC)[C@@H]5OC)C[C@@H]34)[C@H]2CC(=O)O1	257357913	QRYVQICSKFUFLC-VNOJLBPASA-N	829.160	7.592	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1	2521767	MOWCBFDTLIRRKQ-LUOAPIJWSA-N	525.175	5.608	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=C(C#N)[C@H]1c1ccccc1F	59735725	WYBHOVYZZYEZSN-HHHXNRCGSA-N	573.606	5.449	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@@H](C)[C]2[CH][CH][CH][C]2c2ccccc2P(c2ccccc2)c2ccccc2)c1	100167671	SDDYQCRPAVYLNH-XIFFEERXSA-N	593.711	8.323	50	50	KKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)c(OC)c1	102269872	JDDZMQDXBJUOAQ-OVVQPSECSA-N	503.437	6.268	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1	102283031	VJTHWHLMKVMAJB-ALQBTCKLSA-N	621.915	7.453	50	50	KKGA	
O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	150353377	OQTZRHCYHCUQPP-LUOAPIJWSA-N	689.980	6.485	50	50	KKGA	
O=C(c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239212544	SXBUQXZOBWJRFK-YMDFXFEMSA-N	824.158	5.482	50	50	KKGA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccc(F)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	252428256	VWDTXEBNSJBNJV-UIGIRGJTSA-N	544.004	7.079	50	50	KKGA	
Br[C@H]1C[C@]23CSC[C@]2(C[C@@H]1Br)C[C@@H](Br)[C@@H](Br)C3	254815617	AQSPUIQUKLGURA-UQPICLANSA-N	511.943	5.348	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(Cl)cc1	2529594	QVBXEWMWQBYIET-UZMMJWQXSA-N	516.981	6.029	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4229748	WQOUZBPGCOSDFL-KVSWJAHQSA-N	533.820	6.610	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4259813	OQWYTWNZYXEOPB-BFQQPMNGSA-N	562.247	6.292	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	4335791	FTJUPYUIYXOSMN-WKULSOCRSA-N	523.814	6.364	50	50	KKGA	
O=C(NCc1ccccc1)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100855422	ALHPDDKZEXIPKB-UHFFFAOYSA-O	506.393	6.084	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1OCc1ccc(Br)cc1	102316019	UNLWTVQOZCDPAC-JJNGWGCYSA-N	571.644	9.740	50	50	KKGA	
Cc1cc(I)cc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	250956882	MQUWKNXIIOYLCQ-UACGISITSA-N	621.884	7.455	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](P(=O)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C	253498069	ZPGUJJXRYOPTEY-VTTHFRARSA-N	572.858	10.490	50	50	KKGA	
CC(C)(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1	2244435	RLPOBRCIJQTGCN-UZWMFBFFSA-N	525.722	6.772	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(C(C)C)cc2)cc1OC	2531582	BQIZLWRKUXRDSC-WKULSOCRSA-N	555.425	5.338	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2)cc1	2531783	TWGMBIFABKLLBO-UNIYSIPVSA-N	527.533	5.284	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4259135	WVAYYVOWTBRENT-VATYCDQCSA-N	514.581	6.644	50	50	KKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4260327	NGADKXHCTSHJAC-JEPNHJGPSA-N	566.633	5.709	50	50	KKGA	
CCCOc1ccc(Br)cc1/C=N/NC(=O)CCCC(=O)N/N=C/c1cc(Br)ccc1OCCC	4527659	ZDFKHLYAXKIZGB-LPHFKDDMSA-N	610.347	5.560	50	50	KKGA	
CCC/C(=N/NC(=O)c1cc2ccccc2cc1O)[C@H](CC)C(=O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1	102300097	FOVNXGUJLKOQDP-UBTXZZCJSA-N	577.725	7.036	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	102317505	AYRNXEOMASTUKC-JBCPZZPVSA-N	550.236	6.201	50	50	KKGA	
O=C(N[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1	169730786	BEKZNCOFLFMFHP-VRNAFJHGSA-N	812.890	8.391	50	50	KKGA	
CO[Si](C[C@H](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC)OC	169747434	KPXZZZNJWDLJQK-YFKPBYRVSA-N	586.286	6.212	50	50	KKGA	
COc1ccc(CO[C@@H](COCOCC[Si](C)(C)C)C[C@@H](CC=O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1	169834491	YJNHRILRQNDCBJ-CZNDPXEESA-N	636.978	6.834	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(OCCC)c(OC)c2)cc1	1775976307	LEFGFZKZQAREQI-NDEPHWFRSA-N	514.578	5.710	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc1COc1ccc(F)cc1F	994570	GRKAMCITKMVKGY-SANMLTNESA-N	500.505	5.265	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@H](c3cccnc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2	1022989	QKDWKOXPYKBDJP-QFIPXVFZSA-N	502.640	5.139	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(SC)cc3)n2-c2ccc(C)cc2)cc1	1883445	VWQXCGAWVFCVBL-JVWAILMASA-N	503.653	5.216	50	50	KKGA	
COC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccsc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCCC2	2188876	SQKQOHDYCDRRRG-OAQYLSRUSA-N	507.681	5.806	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1c(F)cccc1Cl	2337070	QGMZPTXACLYMBD-UVHMKAGCSA-N	500.386	5.623	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl	2531300	GWYICSJCETYJQU-AMVVHIIESA-N	540.790	6.108	50	50	KKGA	
O=C(COc1cccc(Cl)c1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2565180	LCIGSJQWCIQMQH-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4232227	MTWWTTLVYMCVKU-ATZGPIRCSA-N	646.936	6.829	50	50	KKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc3ccccc32)cc1	5359608	BTIHKUDPJDUCAF-DPNNOFEESA-N	542.749	6.936	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2cc(Cl)cc(Cl)c2)C2=C(C(=O)CCC2)[C@@]12C(=O)Nc1ccccc12	12377285	PTUYMXGBPFTEPC-MHZLTWQESA-N	501.373	5.904	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1cc(I)cc(I)c1O	150443924	JSEAVGHRCQDAHC-IPBVOBEMSA-N	750.187	6.398	50	50	KKGA	
C=CCC[C@H](C(=O)C1(C[C@H](C)CCOCc2ccc(OC)cc2)SCCCS1)[C@@H]1[C@@H](C(=O)OC)C(=O)C[C@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169837656	KTCWXWZPSVRDGM-ASODYRJISA-N	845.253	9.307	50	50	KKGA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	196193869	DIMYHZDULFSWLS-OABMYDGKSA-N	641.142	11.150	50	50	KKGA	in-vitro
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@]4(Br)C[C@@H](OC(=O)C[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@]12C	253506500	VKBCMZKYIQGGGT-RPPWQPNVSA-N	644.617	10.635	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CC[C@@H]4CC[C@@H]5O[C@H]5C4)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	257373210	QTQGKCPAEXMQMZ-DNNLKMNASA-N	941.679	9.314	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Br)Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492792	ZODHPXNJFNZLJV-MYIIPEPXSA-N	597.722	9.946	50	50	KKGA	
COc1ccc([C@@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1COc1cccc(C(F)(F)F)c1	649356	XSDQNVBPDRIHCY-RCZVLFRGSA-N	504.512	5.887	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3c4ccccc4cc4ccccc34)nnc2-c2ccc(Cl)cc2)cc1	1898600	ARBCSCMZKLOXMI-ALQBTCKLSA-N	562.098	7.445	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)CCC3)cc1COc1ccccc1[N+](=O)[O-]	2109939	XZHCRZUPGFZBCG-MUUNZHRXSA-N	591.451	6.794	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1	2506505	HKTFNFWWALMPCA-HTPDPPHASA-N	515.393	5.837	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2O)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	2529643	LMDNRALOVNPVRM-WCMJOSRZSA-N	549.366	5.901	50	50	KKGA	
COc1ccc(/C=N/NC(=O)[C@]2(C)CC2(Br)Br)cc1COc1c(F)c(F)c(F)c(F)c1F	2764495	XJKXLNIMZJEJMD-WINFFJRVSA-N	586.149	5.316	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccc(Br)o1	4229823	LIKNZPCVVNUKLZ-BHGWPJFGSA-N	503.761	5.893	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	4296251	CXHHIEXPFWJQSJ-PMBODDIISA-N	529.036	6.902	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4327520	LSQCAMRIMZOGAE-UIUUPTCRSA-N	537.399	6.292	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)c(OC(=O)c2ccccc2)c1)c1ccccc1	4365822	KXRIXXODIASADI-SEBMTOOBSA-N	605.046	7.121	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)[C]2[CH][CH][CH][C]2P(c2cccc3ccccc23)c2cccc3ccccc23)c1	100032576	DAEGKNQLMZUEGD-MGBGTMOVSA-N	617.733	9.914	50	50	KKGA	
C[C@H](Oc1ccccc1Br)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	102309528	GIAVGBHOXYKFGC-AYLNWMBDSA-N	557.853	6.454	50	50	KKGA	
COc1ccc(CO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H](C(=O)OC(C)(C)C)P(=O)(OC(C)C)OC(C)C)cc1	169836116	BDQIHBGNLDKCDM-RTVRTQBESA-N	616.849	8.382	50	50	KKGA	
COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccccc2)cc1	196371364	MPWZRRNTMBTDHR-YLRIHMPASA-N	757.964	7.745	50	50	KKGA	
C=C[C@@H](Cc1ccc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1)NC(=O)OC(C)(C)C	218917799	RZCVKOVNJSXVKV-VWLOTQADSA-N	501.743	6.247	50	50	KKGA	
CCSC=C(NC(=O)c1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	2041031519	UFZCUKMEKYGZIE-UHFFFAOYSA-O	503.027	6.616	50	50	KKGA	
COC(=O)c1ccccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(C(C)C)cc2)C2=C(CCCC2=O)N1	1114666	OZJYRJFWGPWNOF-AREMUKBSSA-N	515.635	5.398	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(C(C)C)cc2)cc1OC	2553665	LGAIRHVGZHUVOX-KCSSXMTESA-N	526.589	5.729	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4287204	AQCIXNCRYHYFOQ-NXYZXBHKSA-N	546.215	5.348	50	50	KKGA	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4303056	GFIMWYQLYGVLST-WOLHVBPDSA-N	546.761	5.148	50	50	KKGA	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COCCCCBr)OC	101020990	FXBJAYMRIBXHDK-AREMUKBSSA-N	536.636	8.181	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccccc1Br)/C(=C\c1cccs1)NC(=O)c1ccccc1	150406006	JNDPLIXJZOAAKD-NLAWBRAHSA-N	732.248	7.176	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	252428127	QWYTWCUOTIWUPQ-ADWPFFDDSA-N	590.883	7.313	50	50	KKGA	
Cc1ccc2oc(-c3ccc(NC(=O)NNc4ccc(-c5cccc(C(F)(F)F)c5)nn4)cc3)nc2c1	1875353413	RTEZSANBWHAYQL-UHFFFAOYSA-N	504.472	6.428	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Oc4ccccc4)c3)n2-c2ccc(C)cc2)cc1	1825744	GYXKGFIOUUZRDE-UZWMFBFFSA-N	549.656	6.286	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2)ccc1OC(=O)c1ccccc1Cl	2391496	KKQSFZCLRYFLRT-FDAWAROLSA-N	514.965	5.911	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)c1	2531565	QPTOATDTTBXXBO-JEGFGMATSA-N	558.634	6.864	50	50	KKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4231377	PGLRZPWLPSOTKV-GUBAARJWSA-N	565.677	7.290	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4260384	ODEZKKOTOKINIG-WKULSOCRSA-N	582.248	6.113	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4347332	PVYHMXXMYFFLRM-LQCVWJHPSA-N	543.417	6.253	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)cc2OCC)cc1	4347430	DQLDDBCDYYHYIW-QLQYKETESA-N	637.516	7.334	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@H]4C[C@](C)(C(=O)Cl)CC[C@]4(C)CC[C@]23C)C1(C)C	101360113	GYSQKEQBYGVGJC-QXNDYJJHSA-N	517.194	8.485	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	102292977	XCOJHWWUBLFMBO-TUJGZRIASA-N	599.481	6.565	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)n2-c2ccccc2)cc(OC)c1OC	150500387	CIPJOORYERBWQL-QLQYKETESA-N	645.745	6.055	50	50	KKGA	
COc1c(C(C)(C)C)cc(Pc2ccc3c(c2-c2c(Pc4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)ccc4c2OCO4)OCO3)cc1C(C)(C)C	201833952	HJNZUBFSUSUGOK-UHFFFAOYSA-N	742.874	9.277	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)sc2c1CC[C@H](C)C2	4296336	HWPGZJOIWRIDOP-VJRJAFJRSA-N	602.496	5.664	50	50	KKGA	
O=C(O[C@@H](CCCl)C(=O)c1ccc(F)cc1)c1cc(-c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)nc2ccc(Br)cc12	150621177	SBHKIKZONLPRAK-IAAZCZKCSA-N	689.965	7.376	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)s3)n2-c2ccc(C)cc2)cc1	2355426	QAYDGAJQIYKDIZ-DHRITJCHSA-N	542.484	5.318	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)sc2c1CC[C@H](C)C2	2520368	VWPYGKQJDVKBOA-PELXQUCJSA-N	583.666	5.511	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1	2530646	XGIZMDCWDHWPBH-JFLMPSFJSA-N	513.775	5.650	50	50	KKGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccc1OCc1ccc(Cl)cc1	2543271	VWPQYHXNHPQBEN-KBVAKVRCSA-N	505.401	6.915	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc23)sc2c1CC[C@H](C)C2	2544386	IXVZVXVGGWNFMC-BWVZCWHBSA-N	597.693	5.819	50	50	KKGA	
Cc1ccc(NC(=S)NNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(C(C)C)cc2)N3)cc1	2793916	ZMAOPZHXCRELPJ-CTNGQTDRSA-N	516.593	5.607	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4231918	GMKUSPPLIVHADT-DPNNOFEESA-N	634.135	6.656	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c(OC(=O)c2ccccc2)c1)c1ccccc1	4232144	NCXPRHQUJHEOHL-HPNXWYHWSA-N	654.100	6.343	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	4330980	NFRSCHKAJIDNDH-NXYZXBHKSA-N	501.764	5.239	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(C)cc4)cc3)cc2)cc1	4360585	PXDMUXPSTOPURS-QNKGDIEWSA-N	522.601	6.346	50	50	KKGA	
CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC(C)(C)C2	27550526	ZKZDFIRWMFDFTN-FQEVSTJZSA-N	503.615	6.820	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OC)c1	102282206	FNMDZGMYCAXJNQ-ROMHNNFLSA-N	566.783	8.635	50	50	KKGA	
Cc1ccc(S/C(Cl)=C(\NC(=O)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1	102312585	WQZDWHMDHWNHRA-BYCLXTJYSA-N	503.991	6.897	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](OC(=O)C(Cl)Cl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257348392	FFSDQBPIYFOSQY-IGNXKHJJSA-N	539.672	9.459	50	50	KKGA	
C=C(O[C@H](C)[C@H](C)O[Si](C)(C)C)c1ccc2ccc(C(=C)O[C@H](C)[C@@H](C)O[Si](C)(C)C)cc2c1	257357276	MZJUGGQKHQRENX-YSFYHYPLSA-N	500.828	8.071	50	50	KKGA	
CO[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCOCC[Si](C)(C)C	257358564	VDUCVBNNVITGTC-FXSYQQGGSA-N	618.960	7.248	50	50	KKGA	
CSc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc32)cc1	1775976021	NTDPJSYALXZZNR-JOCHJYFZSA-N	529.437	5.157	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4210801	LCXWMFQTTSKRNO-JTMUHXODSA-N	547.847	6.998	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2ccc3ccccc3c2)cc1	4259820	YQIFGRCKJSCDDV-UZWMFBFFSA-N	504.590	6.010	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)cc1CN1CCSCC1	8454287	RHWOUDQAIHQDJY-ZCTHSVRISA-N	510.663	5.532	50	50	KKGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1	13208752	IYCZMOIUGTTZGJ-CCVNUDIWSA-N	525.030	5.006	50	50	KKGA	
COc1ccc(-c2nn(Cc3ccccc3F)cc2/C=C(\C#N)C(=O)N[C@H](C)c2ccccc2)cc1OC	20551285	OBEZUPWULCPZBK-FBTHGLLTSA-N	510.569	5.539	50	50	KKGA	
CSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2ccc([N+](=O)[O-])cc2Cl)C2=C1C(=O)CC(C)(C)C2	22258122	XVDMZUFCJWCYBB-HXUWFJFHSA-N	515.060	6.281	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc(Br)c1O	100613337	LDZIHZNZDMEWPG-UVHMKAGCSA-N	617.323	5.416	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1cccc(C)c1	102280360	ZRDHUGGZEJSZNH-DFKUXCBWSA-N	543.546	8.128	50	50	KKGA	
CCc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)[C@H](C(=O)c3cccs3)[C@@](O)(C(F)(F)F)N2)cc1	169685069	JCJCYCKLFLYCLI-CLCZQPDDSA-N	606.091	6.508	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210579	IMSDGZSRSPCFRZ-MUFRIFMGSA-N	504.995	6.032	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4326712	VOHJONIDSVHIIL-HWDKICEFSA-N	580.660	6.002	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2Br)cc1	4347211	BTYCDFKJKWFSKZ-STBIYBPSSA-N	517.379	5.984	50	50	KKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	102301331	PLYHSUMFMCHSCZ-NLRVBDNBSA-N	520.411	6.101	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](I)[C@H](OC(=O)C(F)(F)F)C[C@]4(C)[C@H]3CC[C@@]12C	257350072	UOMMDIWLOYTRIE-DYJADPAASA-N	610.583	8.995	50	50	KKGA	
COCO[C@H]1CC[C@]2(C)[C@H](C[C@H]3CC(=O)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]([C@H]4OC(C)(C)O[C@@H]42)C3(C)C)[C@@]12CO2	257356115	FWOQSUDXIDMLFV-ZSRLWCNOSA-N	566.852	6.097	50	50	KKGA	
Cc1c(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)c(=O)n(-c2ccccc2)n1C	1835018	KKZSKYHLVVBHOU-SZXQPVLSSA-N	586.696	6.308	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3c(F)cccc3Cl)nnc2-c2ccc(Cl)cc2)cc1	2325098	USORLYFNBLIXNA-XODNFHPESA-N	514.413	5.931	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cc(Br)ccc3OCc3ccccc3)cc2OC)cc1	2506327	XIRRPTYPBGXOJP-KCSSXMTESA-N	589.442	6.028	50	50	KKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520206	GIARFOZYOUFPRR-JEPNHJGPSA-N	560.585	5.899	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	2520391	CEVGKAIRFLGOEZ-PPOKSSTKSA-N	593.709	6.201	50	50	KKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cc2)cc1	2542546	KEWPTOWPILMRIP-UXHLAJHPSA-N	534.037	5.792	50	50	KKGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	2566537	OYEONETYVUPYCE-KBVAKVRCSA-N	505.401	6.915	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232005	GELMRGHIVAHFJU-XICOUIIWSA-N	628.106	6.676	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4259859	GXXUJIVBWPCLHQ-PJAVDKHJSA-N	531.790	5.248	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1cc2ccccc2o1	4260817	NSWOXBWOQPXQQQ-FMFFXOCNSA-N	512.569	6.628	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1OC	4360062	VHMQYFHBRHTKDR-NDEHRDRXSA-N	567.425	6.301	50	50	KKGA	
COc1ccccc1/C=C/C=N/NC(=O)CCn1c2ccc(I)cc2c2cc(I)ccc21	4528103	VCZMPWPNTJZXOU-NXXCZWKMSA-N	649.270	6.218	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	102282073	JZABOBVJLGTQHZ-STKMKYKTSA-N	528.137	7.186	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	102282186	RKOILPKDKRQRHS-JGRMKTMXSA-N	535.128	8.864	50	50	KKGA	
CC(C)(C)[Si](OC1CCN(Cc2ccc(Br)c(F)c2)CC1)(c1ccccc1)c1ccccc1	230554098	XLKQGVZADMETCP-UHFFFAOYSA-N	526.566	6.129	50	50	KKGA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H](Br)C(=O)[C@@]12C	257347009	MHOABUMAFPMXIQ-XEPLJPNKSA-N	525.524	5.719	50	50	KKGA	
CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCN=C=S)cc3)nc2n1C1CCCC1	1775937471	LLMKBTGLZJIAMY-UHFFFAOYSA-N	547.729	6.374	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1	2542827	BTIUBGVVANQMJQ-WCMJOSRZSA-N	550.398	5.853	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccc(-c2ccc(Br)cc2)o1	4229877	GWSCYKCHGNQLQV-KBKYJPHKSA-N	516.804	5.457	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1OC	4287399	AJSRILPEWLHWMA-JTMUHXODSA-N	596.261	5.910	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1	4326796	AWIVJESCHORJEO-SSVJFZKPSA-N	590.268	5.747	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)NC3=C(C#N)C4(CCCC4)Cc4ccccc43)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1	150411841	XQDPPMOPTDALAS-UHFFFAOYSA-N	668.863	7.926	50	50	KKGA	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)ccc4[C@@H]3CC[C@@]21C	229810555	PNMCQXPTJSJVHG-MKQSSORISA-N	596.595	6.910	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)c1ccc(Cl)cc1	2520068	XBPQRQXZTSJKRF-FJEPWZHXSA-N	567.823	6.013	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1	4282795	QKKXXGLRWYXLDP-XIRJIOBMSA-N	625.479	5.717	50	50	KKGA	
COc1cc(C(=O)C/C(CCCC(=O)Nc2ccccc2[N+](=O)[O-])=N/NC(=O)c2cc3ccccc3cc2O)ccc1O	5889453	DXKQDINBZYIUQK-STKMKYKTSA-N	584.585	5.336	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	102309773	DQQVGNAAXLOYNN-ZBNAGYFTSA-N	555.055	7.359	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccccc1OCc1ccc(Cl)cc1	102316189	FSABKQLMFUSMHR-STKMKYKTSA-N	528.137	7.186	50	50	KKGA	
COCc1cc(C)nc2sc(C(=O)N/N=C/c3c(C[C@H]4CC(c5ccc(F)cc5)=NO4)c(OC)c4c(c3OC)OCO4)c(-n3cccc3)c12	150411780	ZLDYBBVKRIIMGT-QCEZVWNTSA-N	685.734	5.926	50	50	KKGA	
C=C1[C@H]2[C@H]3[C@@]2(C)CC[C@H]1[C@@]3(O)C(=C)[C@H](CCCC1(CC/C=C(\C)COCOC)SCCCS1)CO[Si](C)(C)C(C)(C)C	169831259	HIPPFMZPHFRXPT-SEZITVDQSA-N	637.081	9.228	50	50	KKGA	
COc1ccc(CO[C@@H](COCOCC[Si](C)(C)C)C[C@H](CC(=O)N(C)OC)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1	169834489	KDOUCRYWMXNXCV-KKLWWLSJSA-N	696.046	6.655	50	50	KKGA	
COc1ccc(COC[C@](OCc2ccccc2)([C@H](CCO[Si](C)(C)C(C)(C)C)OCc2ccc(OC)cc2)[C@H]2C/C=C3/CC[C@@H]([C@@H](OCc4ccc(OC)cc4)C(=O)[C@H]2C)C3(C)C)cc1	169837446	NCARLXPQRGMSKE-GEKHTBRDSA-N	921.301	12.355	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)Nc1cccc2ccccc12	2543727	VKRVZHFSDDWADN-WKULSOCRSA-N	506.345	5.455	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(OC)c(OCc4ccccc4)c3)nnc2-c2ccc(C)cc2)cc1	100858373	WSCLSPJALBMFGB-QXUDOOCXSA-N	593.709	6.081	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)c(OC)c1	102281807	GABPXWPRZOZTSI-FEZSWGLMSA-N	524.702	7.464	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	102294711	TUAORONPSJPTAG-JBFMKSPFSA-N	607.799	7.606	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1	150620683	AICJDZKZQFRIIR-FFVIWPAXSA-N	850.561	7.998	50	50	KKGA	
COc1ccc(CO[C@@H](/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2OC(C)(C)O[C@H]2COCc2ccccc2)cc1	169833829	DDBQPLVVMDYHPS-CKKPKLFGSA-N	771.241	11.628	50	50	KKGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)ccc2[C@H]1c1ccc(F)c(F)c1	1857799029	KMILGCPDXNEYKD-OAQYLSRUSA-N	543.762	5.911	50	50	KKGA	
Cc1nn(-c2ccccc2)c(C)c1/C=C1\CCCC2=C1OC(N)=C(C#N)[C@H]2c1c(C)nn(-c2ccccc2)c1C	650753	XSDNJIUICARRNJ-OAIAKDJTSA-N	528.660	6.621	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nnc(-c4ccc(C)cc4)n3-c3ccccc3)ccc21	1888000	GUAQXKZBIYLQKG-FMFFXOCNSA-N	544.684	6.613	50	50	KKGA	
O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(COc2ccc3c(c2)CCC3)o1	2754554	NPSKSDDMXBXYPZ-CCVNUDIWSA-N	505.914	5.933	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl	4232031	ZZDSEKAYKQMBEQ-WCMJOSRZSA-N	602.883	6.431	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1)c1cccc(Br)c1	4360661	ZBEPTXVTMCOMKZ-KBVAKVRCSA-N	563.835	6.665	50	50	KKGA	
Clc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(N3CCOCC3)o2)c(Cl)c1	100855271	QKBRCJHAYAHBEH-UHFFFAOYSA-N	560.441	6.104	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1	102281555	WFRDNVNPCJYRFM-RUMWWMSVSA-N	549.539	8.372	50	50	KKGA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccccc2)n(CCCl)c2ccc(S(=O)(=O)O)cc12	150554718	CHSVSUVGQVWSSN-JSLDZMDGSA-N	666.350	8.010	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	252394414	JIMKMDDRROAWOA-WALVBYQRSA-N	546.432	7.204	50	50	KKGA	
CC(C)(C)[Si](O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)(c1ccccc1)c1ccccc1	257356958	LGVMGESIRRQLTP-QIIUDWFESA-N	526.837	7.464	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Cl)CCCCC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525044	LUCINILKTDTAAV-BCKILZHASA-N	549.349	11.132	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	1432028	WQDPBHWJSKWQDV-VWLOTQADSA-N	503.480	6.239	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1ccccc1F	2348433	YGFDZOIPDYJPGV-VULFUBBASA-N	510.392	5.078	50	50	KKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4261311	HMSIHHMOKKAPOB-ODNPBWNPSA-N	639.481	6.662	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc2)cc1	4365467	XMZAOJIUGCQXDO-KEIPNQJHSA-N	557.046	7.081	50	50	KKGA	
Cc1nnc(SCC(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)n1-c1ccccc1	25580148	QYPCWWOANQUQJF-UXHLAJHPSA-N	521.602	5.191	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	102290893	OGFYICSTZSVSAW-JGRMKTMXSA-N	569.211	9.705	50	50	KKGA	
Cc1cc(I)cc2c1N[C@H](c1ccccc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	252428072	PFITVAHMWKMAJH-JYBMQGPYSA-N	576.887	7.546	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Cl)CCC)CC[C@]4(C)[C@H]3CC[C@]12C	253499372	FRORSYDIKBYDEQ-LBHQMCJVSA-N	505.227	9.635	50	50	KKGA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](Br)[C@H](Br)CC[C@]4(C)[C@@H]3CC[C@]12C	257349198	MJONUVUVBROXRW-SOTRSXDLSA-N	530.473	9.245	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1	2272976	QOKDQBBAMZPJIC-JVWAILMASA-N	536.455	5.338	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1cccc2ccccc12	2543740	QWNYVJMUXAARNM-ATZGPIRCSA-N	556.405	6.608	50	50	KKGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(Cl)cc1	2544466	NSYYLWRHQUABSE-XKJRVUDJSA-N	520.800	5.115	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210234	OPOJXIHXFXGUTE-AYLNWMBDSA-N	557.853	6.454	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)[C@@H]1c1ccco1	59826954	PYSQJOKBOMKPQU-RUZDIDTESA-N	564.461	6.001	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	102285241	OYDFXOCROYQQFZ-GZZLJNBRSA-N	547.567	9.144	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	102303341	PRCBAXCPNUFCGB-VFCFBJKWSA-N	501.465	7.039	50	50	KKGA	
C/C(=N\NC(=O)c1ccccc1S(N)(=O)=O)[C@H](CN(CC(C)C)CC(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	150656368	PRVZTMJNLGTEIR-ORQQFZRWSA-N	646.810	5.314	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@@H](C)[C]2[CH][CH][CH][C]2P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1	169731128	TYWCUXTZCBPBHS-VWLOTQADSA-N	789.601	11.683	50	50	KKGA	
CC(C)[Si](O[C@@H]1C=C(C2(O)CCCC2)OC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C	169834032	QVPHCTZOKXAQFI-CLJLJLNGSA-N	512.924	8.327	50	50	KKGA	
CC(C)(C)O[Si](OC/C=C/[C@@H](CO[Si](OC(C)(C)C)(c1ccccc1)c1ccccc1)C[C@H](O)C#CCCCOCc1ccccc1)(c1ccccc1)c1ccccc1	169837198	OCLURIGFJZANFM-SDYGXQCVSA-N	827.223	8.087	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530152	AXAZFZSKCCBHCJ-ATZGPIRCSA-N	543.406	7.048	50	50	KKGA	
CCCCOc1ccc(Br)cc1/C=N/NC(=O)CCC(=O)N/N=C/c1cc(Br)ccc1OCCCC	4527755	DDPSARDKSPSVMQ-YAGSLNJISA-N	624.374	5.950	50	50	KKGA	
O=C(c1ccccc1)N(c1ccccc1)c1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	97976860	HPKPTMLTQYRTOR-UHFFFAOYSA-N	601.666	7.940	50	50	KKGA	
CC(C)CCC[C@H](C)CCOc1cc(CBr)c(OCC[C@H](C)CCCC(C)C)cc1CBr	101171820	LKJMFEHNFGWCDM-PSWAGMNNSA-N	576.498	9.939	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCCC)cc2)cc1	102288365	WQXGJECBKZILQH-GGFUHWEBSA-N	578.838	9.796	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1	102294469	UVXSYBZRCYHLFW-AJBULDERSA-N	503.647	5.255	50	50	KKGA	
CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)N/N=C/c3ccc(OCc4ccc(Cl)cc4)cc3)cc2)sc(C)c1C	150486563	NNSJOECWKQCZKT-NCLDPFQRSA-N	634.154	6.944	50	50	KKGA	
Cc1cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc(C)c1Br	239184845	RCDGOKSQBYLTEC-DSPHLPTKSA-N	653.209	5.394	50	50	KKGA	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)ccc4[C@H]3CC[C@@]21C	254838570	PNMCQXPTJSJVHG-OVRLWTIVSA-N	596.595	6.910	50	50	KKGA	
O=C(COc1c(Br)cc(Br)c2cccnc12)NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1	257347480	IXRVXSBNRJUWDF-UHFFFAOYSA-N	605.290	6.142	50	50	KKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C/C(=N\NC(=O)c5ccncc5)CC[C@@]43C)[C@@H]1CC/C2=N/NC(=O)c1ccncc1	257372826	LTANJFVUAIWDNA-YMLSVWNGSA-N	526.685	5.391	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccc(Cl)cc1Cl	1796082	TWYVLHBMZKLVBT-GZIVZEMBSA-N	503.889	6.033	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1c(O)ccc2ccccc12	2372629	OIEOVKXAZPYITI-MUFRIFMGSA-N	514.010	5.689	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	2521895	AFUIDHWLGMZGLG-FMFFXOCNSA-N	584.053	6.277	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)c1	2542824	LKHKFXDNUDDLTA-VWJSQJICSA-N	534.399	5.554	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3sc4ccccc4c3Cl)cc2OC)cc1	4283008	GALQGGJSBMKSJX-ATZGPIRCSA-N	594.089	5.842	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4296071	NISWXGKLDNHRAN-HWDKICEFSA-N	536.209	5.893	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)sc2c1CC[C@H](C)C2	4303380	RWUJKZRGBCTZJH-BSWIISOKSA-N	632.522	5.673	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1	4327222	HCCQCPOFWIRHJG-FDALDRLYSA-N	629.496	7.699	50	50	KKGA	
C/C(=N/NC(=O)c1ccc(Cn2cc(Br)cn2)o1)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)cc1	8456105	CIXGXIZWZBMSRX-VSAYGQIISA-N	598.885	5.809	50	50	KKGA	
CC(C)(C)CC(C)(C)c1cc(Br)c(OCC(=O)N/N=C2/C(=O)Nc3c(Br)cc(Br)cc32)c(Br)c1	97961063	JCAPJTUMHFSIIL-UHFFFAOYSA-N	723.098	7.302	50	50	KKGA	
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1	195751362	ISXOGOLHEGHGQF-UHFFFAOYSA-N	667.395	6.466	50	50	KKGA	
COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	195839531	PFXQUFDRMQZVJI-RRLKWQEHSA-N	585.002	10.352	50	50	KKGA	in-vitro
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CO)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	195946127	WBUHPAHBCMHESO-NZAAPPJWSA-N	575.039	9.815	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c(O)c1	1787306	MNFSFYVLPVIBBS-OCSSWDANSA-N	549.100	5.690	50	50	KKGA	
Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)s2)cc1	1885588	CFIABXITYOILSI-GZIVZEMBSA-N	588.372	5.612	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1	4209807	FHCHLAYSMWKHEZ-STBIYBPSSA-N	507.011	6.717	50	50	KKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccccc2OCc2cccc(Br)c2)cc1	4210016	DRBNZQUIORMBKF-STBIYBPSSA-N	502.412	6.200	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4282199	NFDFGBUWZRMSSS-OJPXDDBDSA-N	517.379	5.739	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2cc(Cl)ccc2Cl)=C(C#N)[C@@H]1c1ccc(Br)cc1	100542363	TXXWLOSRXWIPEK-QFIPXVFZSA-N	536.278	6.657	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1)c1cccc(Cl)c1	102307935	XESNBXBHIONWIT-VTNSRFBWSA-N	569.828	6.800	50	50	KKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc4c(c3)OCO4)cc2)c([N+](=O)[O-])c1	106104910	HXYSOCHXQOFKED-KPGMTVGESA-N	575.618	5.786	50	50	KKGA	
COCO[C@H]1C(=O)[C@@H](C)[C@@H]([C@](O)(COC(C)C)[C@H](OCc2ccc(OC)cc2)[C@H](C)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(O)CC[C@H]1C2(C)C	169833678	UIFXZXVXMAHYNT-ZZNONEDWSA-N	711.022	5.889	50	50	KKGA	
c1ccc(P(c2ccccc2)c2cccc3c2OC24Oc5c(cccc5P(c5ccccc5)c5ccccc5)C[C@@H]2CCC[C@H]4C3)cc1	205093962	RXNGOILZLRYHEN-CIKQOIAFSA-N	660.734	7.886	50	50	KKGA	
O=C(NNC(=O)[C@H]1[C@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)C1c2ccccc2Oc2ccccc21	225636448	LIUUITMRHMPARO-TUSFPTNYSA-N	611.092	5.234	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)c1ccc(OCc2ccccc2)cc1	2519989	NUENVLVMFQBXIF-QNKGDIEWSA-N	500.554	6.402	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1ccc(OCc2ccccc2)cc1	51075727	AWOSTNCPKUFVHK-KCSSXMTESA-N	541.076	6.559	50	50	KKGA	
CCOC(=O)c1c(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)[C@H](C(=O)c3cccs3)[C@](O)(C(F)(F)F)N2)sc2c1CCCC2	150386731	XIZYZRZKBPJEOU-AJYOTADPSA-N	710.221	7.062	50	50	KKGA	
C=C[C@](C)(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C2=C(CC=C2O[Si](C)(C)C(C)(C)C)CC[C@@H]1C)/C(=C/C)O[Si](C)(C)C(C)(C)C	169837873	XCYPXQQIOKBWEL-XGLDLUDQSA-N	661.249	12.927	50	50	KKGA	
CC(=NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc(Br)cc1	252679479	NAQQWUNBFVIDMJ-UHFFFAOYSA-N	506.429	5.329	50	50	KKGA	
C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)[C@@H]1CC(=O)[C@@]1(O)CC[C@@H]([C@H]3O[C@H](c4ccc(OC)cc4)O[C@@H]32)C1(C)C	257357321	NKVJUVNETPERLZ-MZABUEHYSA-N	570.843	6.981	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc5ccccc45)ccc32)ccc1OCc1ccccc1	1775976665	SPUJPWYDXSOOCZ-UUWRZZSWSA-N	568.629	7.255	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(Br)cc1	100066501	ONGHYRLUWHLAGW-JVWAILMASA-N	540.874	5.983	50	50	KKGA	
COc1c(C)cc(P([C]2[CH][CH][CH][C]2[C@H](C)P(C(C)(C)C)C(C)(C)C)c2cc(C)c(OC)c(C)c2)cc1C	100167689	KZYXEWIXHAACNH-VWLOTQADSA-N	537.685	8.571	50	50	KKGA	
Cc1nc(Nc2ccc(Cl)c(Cl)c2)sc1C(=O)C/C(=N/NC(=O)c1ccccc1O)C(=O)Nc1cccc(Cl)c1C	150612235	JUDQDBDNRBLEAA-QHDYCIAZSA-N	630.941	7.167	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc([N+](=O)[O-])cc1)N2	229858475	DKCUFYMGCPOQLU-NPIMDBKXSA-N	660.104	7.547	50	50	KKGA	
N#CC1=C(SCc2ccccc2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	245231710	JDQCXFCAPNRVGF-AWRGLXIESA-N	535.012	6.507	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(F)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	245325713	HPZGEMYPFDZCEL-LEZVGZISSA-N	593.507	8.657	50	50	KKGA	
COc1ccc([C@@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1COc1cccc(C(F)(F)F)c1	649360	XSDQNVBPDRIHCY-WIOPSUGQSA-N	504.512	5.887	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/C=C/c3ccccc3OC)n2-c2ccc(C)cc2)cc1	1818000	JLVZMXZDOFCRCG-RANPPGRXSA-N	513.623	5.167	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1OC(=O)/C=C/c1ccccc1	2543326	KCQYFCUJHDVSIR-OAUDNWBCSA-N	541.003	6.310	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccc(COc2ccc(Cl)cc2)cc1	4209960	BMVMQLYLHOZMFG-ATZGPIRCSA-N	575.473	7.770	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1	4259478	WWLPZNMEIOEZNK-VTNSRFBWSA-N	564.063	5.833	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)cc1	4282352	KAEOWBUHQCKWAG-STKMKYKTSA-N	522.601	6.428	50	50	KKGA	
CC(C)OC(=O)c1ccsc1NC(=O)/C(C#N)=C/c1ccc(OCc2cccc(C(F)(F)F)c2)cc1	20549849	IPNRNWCZJGMSMX-XDHOZWIPSA-N	514.525	6.457	50	50	KKGA	
CCCCN(CCCC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C(C#N)C#N	95681973	OVVIVMVMRAHGDK-UHFFFAOYSA-N	518.486	5.283	50	50	KKGA	
Fc1ccc(/C=C(\n2nnnc2-c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	102298508	KVGWBIDYVOYMEP-WGPBWIAQSA-N	527.563	6.429	50	50	KKGA	
CCCCCOc1ccc(O[C@H](C)C(=O)N/N=C\c2cc(Br)cc(Br)c2O)cc1	103050568	IBLKCEBBPZVZBE-GKBXUSSOSA-N	528.241	5.404	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Cl)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525052	YHFMMZUOMCRTSB-ZJYRTPISSA-N	521.295	10.208	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1Br)c1ccc(Cl)cc1	2553771	MBOSDVWHIPFPOB-RWPZCVJISA-N	507.771	6.239	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cc(Br)ccc3OC(=O)c3cccc(C)c3)cc2)cc1	4232003	SIHUSQKPXLMOAJ-FDAWAROLSA-N	606.498	5.850	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	4232351	RUINXNBHOJNBIX-QXUDOOCXSA-N	614.079	6.286	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	4232357	ARXKADUUYVMMSM-XICOUIIWSA-N	628.106	6.676	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)sc2c1CC[C@@H](C)C2	4259243	MEIOWEKATZAVTB-BPDRYHAWSA-N	568.051	5.011	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1	4282057	VZPNQGLZDDBUOS-QORSAKDVSA-N	518.617	6.399	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4283580	KZNJVVACRJZHJE-XOUCVQQTSA-N	535.811	6.182	50	50	KKGA	
CCSC1=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)NC(c2ccc(C)cc2)=N1	101022446	CDARYCYBYBXPTR-SSEXGKCCSA-N	509.635	5.580	50	50	KKGA	
CCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC	169746944	MLXDKRSDUJLNAB-UHFFFAOYSA-N	610.377	7.434	50	50	KKGA	in-vitro
C=C[C@](C)(C[C@@H](OCSC)[C@]1(C)C2=C(CC=C2O[Si](C)(C)C)CC[C@@H]1C)/C(=C/C)O[Si](C)(C)C	169830417	YLRARJSAOFOOMC-ZIUZJPCFSA-N	522.944	8.902	50	50	KKGA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)[C@H](Br)C[C@]3(C)[C@@H]21	257348552	GXFFJSAUBRBFMJ-WOIQZXIPSA-N	537.623	7.838	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521813	XQOWTUZYVWMLJI-DPNNOFEESA-N	563.437	6.807	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)c1cccc(Br)c1	2543204	MWHOHCDQXINQKG-ZMOGYAJESA-N	502.162	5.195	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	2543734	OUMYFZGCZPISLZ-KPGMTVGESA-N	553.829	7.209	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2Br)cc1	4259519	XNUNJXMJSDYTNV-DHRITJCHSA-N	516.189	5.503	50	50	KKGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(OCc4ccccc4)cc3)c2)cc1	4360310	PZRJDKBSKAKULN-QZLBSSPJSA-N	524.573	5.411	50	50	KKGA	
CCCCC[C@H](Br)[C@H](Br)C[C@H](Br)[C@H](Br)CCCCCCCC(=O)O	100010952	HTORNZPNCYXGMR-HZMVEIRTSA-N	600.068	7.826	50	50	KKGA	
CCOC(=O)c1cc(OP(c2ccccc2)c2ccccc2)cc(OP(c2ccccc2)c2ccccc2)c1	101175154	RWQABRIEIXNUHT-UHFFFAOYSA-N	550.531	6.717	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(C)cc2)ccc2ccccc12	102280626	VWWABGKZJXXWBJ-AUGOTPMTSA-N	571.762	7.635	50	50	KKGA	
O=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150341153	NBEDTLDKOMPAQK-UHFFFAOYSA-N	810.113	8.804	50	50	KKGA	in-vitro
N#C/C(C(=O)Nc1ccc(Cl)cc1)=C1/S[C@H](Cc2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1	150457631	NZEBUJYTGQFTMY-CKVBZJJFSA-N	617.750	6.930	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@@H](c3cccc(Cl)c3N[C@H]2c2ccc(Br)cc2)[C@@H]1Cl	252428057	OZTZHIRBISRRRP-KXWVNSKHSA-N	550.305	8.049	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1	1876198	YUBYEEJZKWQPJE-RDRPBHBLSA-N	563.525	5.785	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Cl)cc1	2089885	ZGSUWEREUMYBPA-PMERELPUSA-N	599.087	7.085	50	50	KKGA	
CCCCCOc1ccc(/C=C2/CCCC3=C2OC(N)=C(C#N)[C@@H]3c2ccc(OCCCCC)cc2)cc1	2111547	ZEYWJXLYZIEYKW-IYHZAVFKSA-N	512.694	8.154	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532316	HJRCTSXVFLUTAV-FJEPWZHXSA-N	520.372	5.763	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2[N+](=O)[O-])cc(Br)c1O	3186600	PCFYZPJFIVVCIZ-RPPGKUMJSA-N	536.423	5.314	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1	4229993	JGTMCUIQUNDXMY-FADJLKOXSA-N	560.654	6.436	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)sc2c1CC[C@@H](C)C2	4230130	XKZFTONVXLHEOZ-QOYIUKKDSA-N	573.650	5.130	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3Cl)cc2OCC)cc1	4330763	GZJJTSKVKVJOJA-OKCVXOCRSA-N	558.418	5.489	50	50	KKGA	
C=CCOc1ccccc1/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c1ccccc1OCC=C	4527625	OVKBJMLZHKNLLT-QBRCKEFASA-N	518.658	5.537	50	50	KKGA	
Cc1ccc(C(=O)N/C(=C/c2ccc(F)cc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100495479	ZLSUGYCUTZDZPA-IVQJCJPDSA-O	516.576	6.857	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1	102283695	ICFNUYLVTRKULT-QCFMCPCVSA-N	572.190	7.585	50	50	KKGA	
COc1cc(/C=N/NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2Cl)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	150398047	LWXLUYUMUIDPNS-MZMVNHFESA-N	659.055	5.945	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)cc(I)c1O	150413332	DKGCBKPMKGXQFJ-QPJQQBGISA-N	676.925	5.212	50	50	KKGA	
COc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)=C2C#N)cc1OC	1243115	DXZMTFTXEMLAOA-QFIPXVFZSA-N	515.591	5.207	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2cccc(Cl)c2Cl)cc1	2542848	DSLSNVFVKMQGQA-WCMJOSRZSA-N	537.399	6.294	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	2552635	KKQDBCXZBZRYRH-OCSSWDANSA-N	568.438	5.777	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)[C@@H]2c1ccc(Br)s1	2570299	MVRBCEKNBCVISO-LJQANCHMSA-N	533.289	6.214	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1cc(-c2ccccc2OCc2cccc3ccccc23)[nH]n1	4527981	UYARRDHVBFYOKQ-OKCVXOCRSA-N	541.405	6.041	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)cc3)n2-c2ccc(C)cc2)cc1OC	102309314	NJPDPSJWUWIZOD-RWPZCVJISA-N	566.481	5.265	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Cl)cc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	102316113	GHZHMYYTRMQOMY-OCSSWDANSA-N	554.455	6.137	50	50	KKGA	
CSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC(C)(C)C2	2542322	HFDBKYYIQGYVQV-HXUWFJFHSA-N	503.615	6.738	50	50	KKGA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2543939	OLPYYAHYYORABY-ZKJHFGPLSA-N	536.209	5.893	50	50	KKGA	
Cc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1	2544261	SUERFTHVDUCAOQ-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2569207	UNKQNXHAFFSHKR-LUOAPIJWSA-N	556.627	6.158	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4287225	HPKLLAGBOZXFHG-KFELAIKBSA-N	551.426	6.682	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cccc(Cl)c3)cc2OCC)cc1	4347426	VUPQHKDXOZVZMW-STBIYBPSSA-N	510.974	5.276	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)[C@@H]1c1ccccc1Cl	8440514	GWPJDTVFIINWHZ-MHZLTWQESA-N	530.049	6.299	50	50	KKGA	
CCCCN(C)C[C@H](/C(C)=N/NC(=O)Cc1ccccc1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	104195194	BYRROZISRCQPLM-YJJFCXRRSA-N	539.676	5.713	50	50	KKGA	
CC(C)(C)c1cc(CCC(=O)N/N=C/c2cc(Cc3ccc(O)c(/C=N/NC(=O)CCc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c3)ccc2O)cc(C(C)(C)C)c1O	150347451	UTIHQNYSTSEDSY-JDHUAZPFSA-N	805.073	9.456	50	50	KKGA	
C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)N/N=C/c1ccccc1OCc1cccc(Br)c1	150422161	BPHQMRCZEFEXLA-KPGMTVGESA-N	717.431	6.265	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	169748239	ZATGYRPVDYINRF-WXQJYUTRSA-N	660.840	5.211	50	50	KKGA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccc(N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)c1	239254590	YLBUNEVLWJEHOD-UQMNPMOSSA-N	569.334	5.731	50	50	KKGA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccccc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	252427750	DSXQTTNZNHITDJ-OJZSHMQCSA-N	560.459	7.594	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(-c4ccccc4)cc3)nnc2-c2ccc(Cl)cc2)cc1	2198993	NYRSBHKQSBZQPO-BIZUNTBRSA-N	538.076	6.806	50	50	KKGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)c1	2544233	BYHJXZHBHISLHV-FJEPWZHXSA-N	536.371	5.463	50	50	KKGA	
CC[C@H](C)c1ccc(NC(=S)NNC(=O)CCCCC(=O)NNC(=S)Nc2ccc([C@H](C)CC)cc2)cc1	5949802	WOGJWDFEOSHNOD-BGYRXZFFSA-N	556.802	5.609	50	50	KKGA	
C[C@H]([C]1[CH][CH][CH][C]1P(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)P(C(C)(C)C)C(C)(C)C	100167653	UDHCWLXATOQMHB-LJQANCHMSA-N	557.519	9.357	50	50	KKGA	
CC1(C)CC[P@+](CC[P@@+]2(c3ccccc3)CCC(C)(C)c3ccccc32)(c2ccccc2)c2ccccc21	100697181	KLUCKMHWAYOZEV-MAZIBIHTSA-N	536.680	7.686	50	50	KKGA	
CCCCN(C)C[C@H](/C(C)=N/NC(=O)Cc1ccccc1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	102308952	BYRROZISRCQPLM-GBHYTZCZSA-N	539.676	5.713	50	50	KKGA	
O=C(O[C@H](CCCl)C(=O)c1ccc(F)cc1)c1cc(-c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)nc2ccc(Br)cc12	150621174	SBHKIKZONLPRAK-DLSZHDEZSA-N	689.965	7.376	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccc(F)cc2)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	229944291	CMFZMNNPSJUTDI-SGIRGMQISA-N	596.027	6.084	50	50	KKGA	
COc1ccc(C=NNC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1CSc1nc2ccccc2o1	252679639	PMRBQJBBNGNZCL-KKSFZXQISA-N	504.439	6.170	50	50	KKGA	
CC1(C)[C@H]2C[C@H]3C(=O)[C@H]1C[C@@H]1C(O[Si](C)(C)C(C)(C)C)=CCC[C@@]1(C)[C@@]3(O[Si](C)(C)C(C)(C)C)C2	257356876	KVBOLHVZUWBLTH-XOWWDBNHSA-N	518.931	8.724	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2ccccc2)N1	1229154	SOLFNCQVBBAYHA-RUZDIDTESA-N	500.649	5.763	50	50	KKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)c([N+](=O)[O-])c1	3186672	JWRJOZSTYWEVPK-WKULSOCRSA-N	521.570	5.796	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	4210581	SOFKUYQNDKOHTQ-VFLNYLIXSA-N	617.852	5.259	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1sc2ccccc2c1Cl	4229656	URURVZCJXIXTMY-XODNFHPESA-N	525.438	7.406	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc4ccccc4c3)n2-c2ccc(C)cc2)cc1	9763731	SFMJJFCPOBGRIO-NJZRLIGZSA-N	521.646	6.037	50	50	KKGA	
Cc1ccc([C@@H]2C(C#N)=C(n3cccc3)N(c3cc(C(F)(F)F)ccc3Cl)C3=C2C(=O)CCC3)s1	12462529	ZJHSNFVUTUVFBK-QHCPKHFHSA-N	513.972	7.534	50	50	KKGA	
CCSc1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	97976878	VFQGDZQLMRDKFZ-UHFFFAOYSA-N	535.456	7.380	50	50	KKGA	
O=P(c1ccccc1)(c1ccccc1)c1ccccc1-c1ccccc1P(c1ccccc1)c1ccccc1	101634636	PZXDLUAOVCLUAK-UHFFFAOYSA-N	538.567	6.751	50	50	KKGA	
O=C(NNC(=O)[C@@H]1[C@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)C1c2ccccc2Oc2ccccc21	225636386	LIUUITMRHMPARO-AWIYMXTFSA-N	611.092	5.234	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/C(Cl)=C/c1ccccc1	2360781	FZQREWNAWBVLGA-SHQLCTOESA-N	542.879	6.715	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1Br	2388995	GAMFWHHMCLLCJX-MZJWZYIUSA-N	556.873	5.601	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)ccc1OCc1ccc(Cl)cc1	2543308	VFZKJDVWHDGJRL-OCSSWDANSA-N	501.970	5.560	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1nnc(-c2ccccc2)s1	2544444	ZUYZFJXLHLRDKY-IBBHUPRXSA-N	590.448	5.973	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccccc2Cl)N1	9076414	TWKSQFIECMFSBR-XMMPIXPASA-N	504.999	5.640	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCCC)cc2)cc1	102294506	XLCIBCTXFQPOSB-WEMUVCOSSA-N	523.674	5.792	50	50	KKGA	
COc1cc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc(Br)c1OCc1cccc2ccccc12	150477296	HEGLOEVRKWBVHM-RGVLZGJSSA-N	637.284	7.406	50	50	KKGA	
C[Si](C)(C)O[C@@H](c1ccccc1)C(n1nnc2ccccc21)(n1nnc2ccccc21)n1nnc2ccccc21	195806449	UWHKHYMGBXXOKB-NDEPHWFRSA-N	545.683	5.220	50	50	KKGA	
C[C@H](C(=O)Nc1ccc(Oc2ccc3ccccc3c2)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239164959	NFMBRBVIGTZMCM-OCURUYDESA-N	612.318	5.737	50	50	KKGA	
CC[C@H](C)O[Si](O[C@H](C)CC)(O[C@H](C)CC)O[Si](C)(O[Si](O[C@H](C)CC)(O[C@H](C)CC)O[C@H](C)CC)O[Si](O[C@H](C)CC)(O[C@H](C)CC)O[C@H](C)CC	247515700	JTMGSJWZRADOSX-OXIZJIIFSA-N	833.411	10.248	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(=O)CBr)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]12C	257348951	KHVIWBCFNVESQF-STEBENSTSA-N	507.597	8.024	50	50	KKGA	
CC(C)(C)[Si](O[C@H]1CC[C@@H]2[C@@H]3CC[C@]4(C=O)OC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)(c1ccccc1)c1ccccc1	257358719	VXWVVCDJWWAHRI-QZHZFATNSA-N	558.835	6.449	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1OC	1826324	ULUZZHJYCHDDID-UXHLAJHPSA-N	529.666	5.491	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4209799	HEFMZXCMTGFOMQ-NNSKLCRTSA-N	529.017	6.845	50	50	KKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)c1ccc(NC(=O)c2ccccc2C)cc1	8455928	MNKOKYLYXAOSQM-GOJREDGKSA-N	512.613	6.925	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	102281970	OATWWJOGNUUJRY-DMFHDPHMSA-N	598.784	9.056	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	102283455	FIIQMFZPLIMEOL-MDAYZVFASA-N	557.219	9.639	50	50	KKGA	
CC(=O)NC(=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169714815	SYSXTGPSQUJNSJ-UHFFFAOYSA-O	631.610	9.135	50	50	KKGA	
COCO[C@H]1C(=O)[C@H](C)[C@@H]([C@@]2([C@@H](CCO)OCc3ccc(OC)cc3)COC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)CC[C@H]1C2(C)C	169837680	SMBQZKPNRHHDMD-BUXQHVAMSA-N	709.006	6.256	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Br)cc2)cc1	2553028	OZBPQOKXZLUUKL-VULFUBBASA-N	546.215	5.593	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cccc3ccccc23)ccc1OC(=O)c1cccc(Br)c1	2553609	JPHMDODOLRIKQF-LQKURTRISA-N	503.352	5.594	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4230141	QNWCENFIAXPEEH-LJTSHSHKSA-N	574.681	6.825	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)NC3CCCCC3)cc2OCC)cc1	4329579	DSUIAIKRURDIQO-FADJLKOXSA-N	614.699	5.245	50	50	KKGA	
Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCn1c2ccc(I)cc2c2cc(I)ccc21	4528107	FTIVBMOHKOTUBR-CCVNUDIWSA-N	646.270	6.334	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1C	102276338	OONHGSPFCVJSFN-UXHLAJHPSA-N	544.490	5.684	50	50	KKGA	
Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/NC(=O)c3cc(Br)cc(Br)c3O)c2-c2ccccc2)cc1	150347930	KOUHQPSMEVTCBB-ALQBTCKLSA-N	629.352	8.114	50	50	KKGA	
C[Si](C)(C)Oc1ccc([C@@H](Nc2ccc(F)cc2)[C@@H](CC[C@H](O[Si](C)(C)C)c2ccc(F)cc2)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1	169745518	XXMINDVVBVJXLN-GOFGAPPUSA-N	716.974	10.041	50	50	KKGA	in-vitro
C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C(=O)[C@H](OCc3ccc(OC)cc3)[C@H]3CC[C@@](O)(C(=O)[C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	169836700	SAYSAXKMBBRXQD-PYSYQXCUSA-N	690.950	7.488	50	50	KKGA	
CCOc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)c1O	1885834	DOHGGTXYDJHPBK-JFLMPSFJSA-N	552.454	5.044	50	50	KKGA	
Cc1ccsc1/C=N/NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1	2233849	XPVYFKVOUXHESF-ZMOGYAJESA-N	512.458	5.309	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4232270	OPIKYWMROSYAEF-KPGMTVGESA-N	632.909	6.439	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C)c(Br)cc3C(C)C)cc2)cc1	4260015	WHDDPZYYXGNKRR-WKULSOCRSA-N	539.426	5.638	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C(\C)c3ccccc3Cl)nnc2-c2ccc(C)cc2)cc1	19850030	BSUYTBILEHXKEY-MTDXEUNCSA-N	506.031	5.537	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)c(OC)c2)ccc2ccccc12	102290973	SNANSWKAEUCQSI-GZZLJNBRSA-N	532.681	7.447	50	50	KKGA	
CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)N/N=C/c2cc(I)c(OC)c(OC)c2)cc1	150403297	RFTSKIGJOMYSAG-OFASFRANSA-N	660.940	5.729	50	50	KKGA	
CC(=NNC(=O)[C@H](C)Sc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(F)cc1	245241053	WQJSOYDVILXFGC-SFHVURJKSA-N	523.037	5.693	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)C(=O)Nc1ccccc1Cl	2542551	SNYLPDMXPUVRHB-UVHMKAGCSA-N	512.374	5.516	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210019	CVTYXPPQVGTXAC-ZBNAGYFTSA-N	555.055	7.359	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccccc1OCc1cccc(Br)c1	4210814	WMMHWSUWUCNWGI-VFLNYLIXSA-N	556.869	5.776	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3cccc4ccccc34)cc2OC)cc1	4259928	NUUYCYYKQLHVKO-QZNWDDDSSA-N	540.616	6.164	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4287193	QOSHPLITCDRQHC-BVDLXKEDSA-N	533.411	6.797	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4302850	ICNAPGDFUIVVEW-FYIUKZSOSA-N	587.470	6.652	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4330827	OFQHINKHASIJDT-RQRWGXNHSA-N	692.349	7.877	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1	4355027	NZHNGCGSTAEGCT-PPOKSSTKSA-N	566.610	5.833	50	50	KKGA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Cl)CCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	118918064	LUCINILKTDTAAV-WKZZGJBKSA-N	549.349	11.132	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3ccccc3c2-c2c(P(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)ccc3ccccc23)c1	169676975	MXGXXBYVDMVJAO-UHFFFAOYSA-N	734.904	11.644	50	50	KKGA	in-vitro
C=CCC[C@@H](C(=O)C1([C@H](C)CCOc2ccc(OC)cc2)SCCCS1)[C@H]1[C@H](C(=O)OC)C(=O)C[C@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169837428	OWIORPHXHYLOIL-OMXPNVSWSA-N	817.199	8.779	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2nccs2)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	229922719	KEUDYZPWVHJBIR-NJNPRVFISA-N	585.054	5.402	50	50	KKGA	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2325809581	LISJQOJZHVBGTB-UXHLAJHPSA-N	535.021	5.759	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)cc2)cc1	4209979	IJXMLJYSHSONII-MUFRIFMGSA-N	517.379	5.659	50	50	KKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)C(=O)Nc1nnc(-c2ccccc2)s1	4260877	BTQVFTVTQZDYEC-OKCVXOCRSA-N	525.565	5.165	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(Cl)cc3Cl)n2-c2ccc(C)cc2)cc1	100853506	TYXVRICIKZAMIU-STBIYBPSSA-N	540.476	6.191	50	50	KKGA	
CCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	102283759	JAFCICCVQOGSSF-WPWMEQJKSA-N	507.856	6.913	50	50	KKGA	
O=C(Nc1cccc2ccccc12)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	104208444	UNHPIAULWNIMDD-FDEZRRJOSA-O	577.644	7.044	50	50	KKGA	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C/C(=N\NC(=O)c5ccncc5)CC[C@@]43C)[C@@H]1CC/C2=N/NC(=O)c1ccncc1	257372825	LTANJFVUAIWDNA-WPECWBHOSA-N	526.685	5.391	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1	2531822	LVEZXGNFHUDJMF-SSVJFZKPSA-N	545.817	5.638	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543870	REMCWNPOQVBQQC-VVEOGCPPSA-N	548.810	5.145	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OCc1c(F)cccc1Cl	2840547	TXIMXXRGVHGWDT-HMILPKGGSA-N	530.983	6.275	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)cc1	4282648	JWWVXWUFPPFKHG-DPNNOFEESA-N	585.016	5.217	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccccc3)cc2OCC)cc1	4287282	BLISAGBVNSBHKR-PPOKSSTKSA-N	552.627	6.436	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCC)cc3)c(OC)c2)cc1	4292421	UCIRXFMNXGCVON-NDZAJKAJSA-N	520.582	5.021	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)ccc3O)n2-c2ccc(Cl)cc2)cc1	53337991	CRMDCPPGLXZQEB-UVHMKAGCSA-N	572.872	5.307	50	50	KKGA	
COc1cc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)ccc1O	100613512	VYHWFILAHMWRNG-JVWAILMASA-N	552.454	5.044	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)c(OC)c1	102269763	ZTBNMRYCJINONP-UZWMFBFFSA-N	588.543	6.164	50	50	KKGA	
CC1(C)O[C@@H]2O[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@](/C=C/[C@@]34CC[C@@H](CC3=O)C4(C)C)(OCc3ccccc3)[C@H]2O1	169835076	DPYKNPRIWCTNKB-OATUGBBSSA-N	570.843	7.182	50	50	KKGA	
O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21)N1CCOCC1	239403192	RPKFLXZAMGAPFG-RWDMXNMGSA-N	628.976	6.868	50	50	KKGA	
N#CC1=C(N)N(c2sc3c(c2C#N)CCCC3)C2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1	2188772	VLHFAWVKMDIHJJ-QFIPXVFZSA-N	505.441	5.566	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc(Cl)c2Cl)cc1	2542795	CVWREFOZRZSBQV-XODNFHPESA-N	566.235	5.903	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)c(OC)c2)cc1	4354369	BBABOQYEXVIDCB-FFRKJHPESA-N	502.567	5.022	50	50	KKGA	
Cc1ccc(N/C=C(\NC(=O)c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	102298540	VJRKWQHYOTVURB-MHTZHOPKSA-O	513.601	6.630	50	50	KKGA	
C/C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=N\N=C(/C(=O)c1ccccc1)c1ccccc1	102311658	COZZARTXXUBGFJ-IPCCBBMJSA-N	525.612	6.729	50	50	KKGA	
CCCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(OC)cc2)cc1	2356057	VSDXVELWNATOGE-RDRPBHBLSA-N	515.639	5.283	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210572	RUXCCEBBQCWNFP-NNSKLCRTSA-N	529.017	6.845	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(-c4ccccc4)cc3)cc2OC)cc1	4230228	QTTWLBMZQBKVTF-PPOKSSTKSA-N	552.627	6.289	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1Cl	4282974	KFNMURIZDOUFKE-XODNFHPESA-N	526.401	5.825	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)ccc1OC(=O)c1cccc(Br)c1	4295795	ZPXZYLHFWGMBNV-PJAVDKHJSA-N	531.790	5.248	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2OC)cc1	4330295	YIQAICTYQSVUIR-LDMCCHCGSA-N	531.392	5.538	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	4365712	DOSTVXNPZWKCBN-DPNNOFEESA-N	607.888	7.063	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@H]1c1cccs1	12360551	KUZRSWJLSVBXKB-JOCHJYFZSA-N	510.497	6.480	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Sc2nc3ccccc3s2)cc(Br)c1OCC	20175622	BBGCUBGTEQDXPS-ZXCVBSDHSA-N	508.463	5.487	50	50	KKGA	
CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3sc4cc(OC)ccc4c3Cl)cc2)cc1	25583843	SMGGEFUODMRRCT-WKULSOCRSA-N	523.010	5.874	50	50	KKGA	
COc1cc(Br)c(Br)c2cc(SSc3cc4c(Br)c(Br)cc(OC)c4oc3=O)c(=O)oc12	150385528	DYDSAWALPGRCGM-UHFFFAOYSA-N	730.044	7.766	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccccc2C(F)(F)F)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	229944264	XBFKGFKBDWLJOF-SGIRGMQISA-N	646.034	6.964	50	50	KKGA	
C/C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=N\N=C(c1ccccc1)c1ccc(Cl)cc1	257347552	KVGYLDXZIDJRSR-NIBJSAFRSA-N	532.047	7.547	50	50	KKGA	
COc1ccc(C(=O)NC(C#N)=C(Sc2ccc(Br)cc2)Sc2ccc(Br)cc2)cc1	1857798941	GYRJWGXTEKUSQA-UHFFFAOYSA-N	576.335	7.227	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1C(F)(F)F	2355468	FQNBRZJLSSFBRR-VVEOGCPPSA-N	550.393	6.502	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1cccc(Br)c1	2531316	CHMUXMNOQWJLID-IPPBACCNSA-N	542.216	6.892	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)cc1	2531457	SWJDRVLIAQCHCS-BIZUNTBRSA-N	573.443	6.410	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(Cl)cc1	4259717	UWPUUOXUJIJWFS-UGGDBLJYSA-N	502.954	5.639	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	4366643	CPUQPMMVKLBRKJ-JNIZBEHLSA-N	620.443	6.007	50	50	KKGA	
O=C(CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)Nc1cc(Cl)ccc1Cl	239338769	LEPONHGAQRNSAC-JYUSNPHGSA-N	581.132	5.270	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](Br)[C@H](Br)C[C@]4(C)[C@H]3CC[C@]12C	257348943	KFRQNXHOVDCRIV-IESWZAOTSA-N	530.473	9.245	50	50	KKGA	
CC[C@@H]1CCC=C(C)[C@](O)(c2ccccc2)[C@@H]2C[C@H]3[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C=C[C@H]3[C@H]2CC(=O)O1	1501069209	KVYDBGDEUCBFTP-SZQWRROBSA-N	564.883	8.181	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3c(Cl)cccc3Cl)n2-c2ccccc2)cc1	2329653	RKRDQHGKSXCYCH-OKCVXOCRSA-N	538.504	6.781	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccccc3)ccc21	2388994	YBXZSNTWISTOPK-HNSNBQBZSA-N	565.102	6.958	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	2391635	QFLJYGBZSOAGDD-XODNFHPESA-N	534.783	5.354	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	2532029	XIKAKJWAHMIWJW-PNQUVVCRSA-N	560.846	5.961	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)COc1cccc(Cl)c1Cl	2542565	LKTLFQBYRWBPTA-KKMKTNMSSA-N	536.209	5.813	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1Cl	2543904	KGZZJJPBVCZDLF-XAZZYMPDSA-N	554.817	6.416	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)sc2c1CC[C@H](C)C2	4283137	HTRAWKNXVSPRIC-GBZMZUKSSA-N	652.556	6.818	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	4292660	JFWWBJDOMIFUAH-JNIZBEHLSA-N	515.009	6.512	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4303236	PAVGUXJAALAQFC-BKWZTHLVSA-N	573.443	6.262	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)sc2c1CC[C@H](C)C2	4355584	PHFMDTZZRGXHJY-YGBXPQNZSA-N	612.502	5.120	50	50	KKGA	
C(=N/[C@H]1CCCC[C@@H]1/N=C/c1ccccc1P(c1ccccc1)c1ccccc1)\c1ccccc1P(c1ccccc1)c1ccccc1	97944273	GCUKRENTSKVSIL-DYDPWSPUSA-N	658.766	8.052	50	50	KKGA	
CCOC(=O)N/C(=C(\Cl)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102311483	CBHACFWDGVXMDH-DQSJHHFOSA-O	553.471	7.538	50	50	KKGA	
CC(C)[Si](O[C@@H](CCO)[C@@H](C)[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C	169836172	PYXRVYXKHLPLHU-NHKHRBQYSA-N	591.155	10.148	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC[C@@H](Br)[C@H](Br)CCCCCCCCCCC	218314048	JYNIJUKRMQKJED-ACUYYCNJSA-O	920.907	12.771	50	50	KKGA	
C/C=C/CCCCC[C@@H]1C[C@@H](I)[C@@H]2O[C@H](OC)C[C@@H]2[C@H]1C[C@@H]1OC(C)(C)O[C@H]1CC/C=C/C	257357458	OELJSXHOAXWPFZ-NMVBSNSRSA-N	574.584	7.597	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1Cl	2391488	XOJHTARLVIYDFX-FJEPWZHXSA-N	520.372	5.763	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccc(CC)cc2)cc1	2544208	FSJBIYLPUAUUEZ-ZCTHSVRISA-N	509.562	5.109	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232012	QKOBKMXLHHEKBR-HNSNBQBZSA-N	670.969	6.675	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3)cc2)cc1	4232221	JVGPQXIYVICJJO-KBVAKVRCSA-N	626.916	6.195	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(Br)cc2)cc1OC	4283466	IJYCJWMFARXAKG-OKCVXOCRSA-N	563.404	5.368	50	50	KKGA	
C/C(=N\NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1	97970876	GMQDDNICHPEVKD-DFKUXCBWSA-N	576.516	6.307	50	50	KKGA	
CCOc1ccc(NC(=O)/C(CC(=O)c2sc(Nc3ccccc3Cl)nc2C)=N/NC(=O)c2ccccc2)cc1	102299940	PELJFZTZUXXUAL-JGRMKTMXSA-N	576.078	6.245	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(N)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	707328	NKOIXZRXQZVBCI-QHCPKHFHSA-N	528.436	5.960	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N1	1136866	FXVNXIQQDXQIAU-SANMLTNESA-N	533.053	6.256	50	50	KKGA	
O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	2521967	MLLCLXRJIBMJQJ-MTDXEUNCSA-N	505.983	5.697	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4329865	VOZBFQUPRKFEEJ-XNJNRSFUSA-N	570.654	6.546	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1ccccc1Br	12562281	PXUULRBAZOSJJY-LGJNPRDNSA-N	513.848	5.743	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1ccc(Cl)c(Cl)c1	13208774	LGXAQGQHXSSSKG-KKMKTNMSSA-N	503.842	6.287	50	50	KKGA	
Cc1c(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)c(=O)n(-c2ccccc2)n1C	29493362	TZQMKCVQWBAXTL-SGWCAAJKSA-N	641.131	7.115	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1	102269569	TUUQUZWVNGUFJQ-BUPXWPARSA-N	535.685	5.801	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	102295022	HXUSIXSRFGLWON-RDRPBHBLSA-N	530.463	5.375	50	50	KKGA	
O=C(O)c1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	245231529	FEWYYYBGTVKEFL-AGYQJMCHSA-N	570.967	6.148	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)[C@H](Br)[C@H](Br)[C@H](C)C(C)C)CC[C@@H]4[C@@]34C=C[C@]2(C1)[C@H]1C(=O)OC(=O)[C@H]14	257348844	JGYVIVKKBQWABI-LJJWZASLSA-N	696.561	7.878	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]	1828340	LRUINMSPSRBDQX-HEVHKLLHSA-N	553.431	6.057	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccccc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCCC2	2188853	JWBOYYQXFNUKTN-XMMPIXPASA-N	515.679	6.135	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2I)cc1	2543937	JNPYEZYPOUJRQV-DHRITJCHSA-N	579.188	5.045	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)[C@H]2c1ccc(Br)s1	3117814	MVRBCEKNBCVISO-IBGZPJMESA-N	533.289	6.214	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cccc4ccccc34)cc2OC)cc1	4283578	ABBWLJDCKPTIHZ-ZCTHSVRISA-N	512.562	5.386	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc(Br)c1O	6136327	NAKUVAKOLWDZFB-KKMKTNMSSA-N	559.873	5.457	50	50	KKGA	
C=CCN1C(=O)[C@]2(C(C#N)=C(n3cccc3)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21	12402261	TYIGVYRYHUZJPH-YTTGMZPUSA-N	500.602	5.814	50	50	KKGA	
c1ccc(CSc2sc(-c3ccccc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100722510	PWPDANYVFSWDJU-UHFFFAOYSA-N	544.705	7.722	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc(OC)c1OC	100743280	UNUPNTCZULFSJC-IPPBACCNSA-N	572.474	5.509	50	50	KKGA	
CCCCCCCCCC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1	239165026	NIRMOMHGUKKFAF-YQLZSBIMSA-N	569.334	6.015	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)C[C@H](C)Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	253506167	XROACRVMHWKIOK-LWVLRNCNSA-N	651.008	9.928	50	50	KKGA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2c(C)cc(C)cc2C)N1	1142219	AGNJPAKVAZGPTL-HHHXNRCGSA-N	527.646	6.016	50	50	KKGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4259335	UAXPOZIGDVKLBA-RWPZCVJISA-N	555.816	5.008	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4260939	TXIXJFJGOLFMAF-VTNSRFBWSA-N	619.859	5.663	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)c(OC)c1	102282488	JSNQIMALWJOMFH-AJBULDERSA-N	525.646	5.020	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCBr)CC[C@]4(C)[C@H]3CC[C@@]21C	118915787	WHLHUXVTEZCHGA-NXUCFJMCSA-N	521.624	8.725	50	50	KKGA	
O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N/N=C/c1cc(Br)cc(Br)c1O	150408881	HBGGZEHGZOUZOW-KIBLKLHPSA-N	624.405	6.457	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1CCCC=C1CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169807209	LDZARDDJOVEXRD-JGCGQSQUSA-N	515.774	8.261	50	50	KKGA	
COc1ccc(COC[C@](COC(=O)C(C)(C)C)(OCc2ccccc2)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCc2ccc(O)cc2)cc1	169837105	YQLKLGRFGPFJDF-JGBHCADMSA-N	680.955	8.460	50	50	KKGA	
COc1ccc(/C=N/NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1CSc1nc(C(F)(F)F)cc(-c2ccccc2)c1C#N	2090815	MJWDMAULTMDSRQ-PZCQPHFGSA-N	586.639	7.194	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cccc3ccccc23)ccc1OC(=O)c1cccc(Br)c1	2566872	IFUUMKXWFIILJB-MUFRIFMGSA-N	533.378	5.359	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	2597693	RQSVGSKAPAQALI-VFLNYLIXSA-N	526.401	5.307	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2)cc1OC	4330093	HVMUIZQPYQQSRE-RMHLZVGTSA-N	554.599	5.420	50	50	KKGA	
O=C(CCCCCCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	4527676	FOPRVKIXUUDGDJ-FQMUTUERSA-N	701.607	7.763	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	102281883	GXWRPPPYCFLIRG-JGRMKTMXSA-N	535.128	8.864	50	50	KKGA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)[C@H](Br)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C	257349165	MAIKGBHVJKDTPG-FPLLQTDDSA-N	583.560	5.260	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3c(O)ccc4ccccc34)n2-c2ccccc2)cc1	2199120	OYHFZZNVQDWKBF-BIZUNTBRSA-N	535.673	6.333	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)cc1OC	2530295	AWKNKCAIBCTWDM-ZCTHSVRISA-N	510.546	5.266	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(C)cc1	2553402	WCVUXUUWMOOJPI-KCSSXMTESA-N	528.992	6.219	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(OC)c1	4209782	OIWPEJKGPCMLJZ-OKCVXOCRSA-N	535.021	6.040	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@H](CC)Oc2ccc3ccccc3c2Br)cc1	4282697	IZMAVFNPVAGIHY-MAIOBWFBSA-N	611.540	7.552	50	50	KKGA	
N#CC1=C(N)n2c(s/c(=C/c3ccc(OCc4ccccc4Cl)cc3)c2=O)=C(C#N)[C@@H]1c1ccc(OCc2ccccc2Cl)cc1	150404546	LQOPTVCSNOBGFH-IPUXMKRVSA-N	663.586	6.326	50	50	KKGA	
Clc1ccc(SC(Sc2ccc(Cl)cc2)=C(/N=C(\Sc2ccc(Cl)cc2)c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	169714697	SUWMESWTXJPNKD-LELYKRNKSA-N	820.292	13.891	50	50	KKGA	
CC[C@H](O)CCC/C=C(\C)[C@]1(c2ccccc2)O[C@@]12C[C@@H]1[C@@H](C=C[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]13)[C@@H]2CCO	169834384	QAESSFVPKIJUOF-HNUJOTNPSA-N	580.926	8.160	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](I)[C@H](OC(=O)C(F)(F)F)C[C@]4(C)[C@@H]3CC[C@]12C	257350073	UOMMDIWLOYTRIE-FBATUGDXSA-N	610.583	8.995	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccc(C)cc3)s2)cc1Br	2348635	LGVOHFPNOJGUDE-LSHDLFTRSA-N	523.503	5.152	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc1	2531858	XLELLLQUWZOOOG-BIZUNTBRSA-N	573.443	6.263	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4335728	AOMAZOPPSJDQTC-BBUXEPKYSA-N	639.491	7.628	50	50	KKGA	
O=C(NCCCCCCCl)NCCCCCCNc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	25560798	KDLDWHFETIFWMV-UHFFFAOYSA-N	526.163	8.024	50	50	KKGA	
N#CC1=C(N)n2c(s/c(=C\c3ccc(OCc4ccccc4Cl)cc3)c2=O)=C(C#N)[C@@H]1c1ccc(OCc2ccccc2Cl)cc1	150385688	LQOPTVCSNOBGFH-UNGDKYOZSA-N	663.586	6.326	50	50	KKGA	
O=C1OC(=O)[C@@H]2[C@@H]1[C@@H](c1ccc(Br)cc1)N(c1ccc(Cl)cc1Cl)C21C(=O)c2ccccc2C1=O	227195155	FMQCFIUDMIRRCJ-QHAWAJNXSA-N	571.210	5.451	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C)cc4)ccc32)ccc1OCc1ccccc1	1775965119	DUBIKEHSGMZDIO-HKBQPEDESA-N	532.596	6.410	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc4ccccc34)n2-c2ccc(C)cc2)cc1	1750519	HSSKYGZIBIYKMR-UXHLAJHPSA-N	507.619	5.647	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc(Br)c1O	2089636	QQEQHLPJAOXKCN-UVHMKAGCSA-N	555.226	5.905	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cccc(Cl)c2Cl)ccc1OC(=O)c1sc2ccccc2c1Cl	2521686	AHZSTKVTMPPNDL-XKJRVUDJSA-N	563.846	6.618	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1OCc1ccccc1	2532233	FDKKBVLPKXPYQK-FDAWAROLSA-N	543.417	6.320	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4259137	WVAYYVOWTBRENT-ICBBGLBOSA-N	514.581	6.644	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2)cc1	4261350	SALPQQCXFUYGEK-QZLBSSPJSA-N	524.573	5.411	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4282289	YZQKRSMTZMXOPU-ICBBGLBOSA-N	514.581	6.644	50	50	KKGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4283583	FVIWDILGDRPIDZ-IBBHUPRXSA-N	611.823	5.197	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4292856	QDNGJKKEKKPMEQ-GDVZAJFZSA-N	603.469	6.174	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)nnc2-c2ccc(Cl)cc2)cc1	150406256	LVFSVIBZEBCFBC-VFLNYLIXSA-N	665.795	6.459	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	150636379	UXEDOAHSBNMXJB-UACWCTJZSA-N	696.672	8.699	50	50	KKGA	
CS[C@]1(CO[Si](C)(C)C(C)(C)C)C=C[C@@H]2[C@@H]3CCC[C@@H]3/C(=N\NS(=O)(=O)c3ccc(C)cc3)C[C@@H]21	169829363	GBPLNEYURZSAKM-QHBRIKBGSA-N	534.864	6.375	50	50	KKGA	
C=CC[C@H](O)CC(=O)C[C@H](C[C@H](C[C@H](COCOCC[Si](C)(C)C)OCOCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C	169834415	RPLRWAFRULBUGK-VSRZTEOISA-N	837.332	9.107	50	50	KKGA	
C1CCC([Si]23O[Si]4(C[C@H]5CO5)O[Si]5(C6CCCC6)O[Si](C6CCCC6)(O2)O[Si]2(C6CCCC6)O[Si](C6CCCC6)(O3)O[Si](C3CCCC3)(O4)O[Si](C3CCCC3)(O5)O2)C1	170154570	IDQZDTXGTHNXFY-RDUJYXCBSA-N	957.637	9.773	50	50	KKGA	
CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	218897386	ZJHZWBDLYYJQAV-WYOOIXGGSA-N	680.714	6.317	50	50	KKGA	
CCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc5ncccc5c4)ccc32)cc1OC	1775975347	ADNGYYMBYCBFSS-NDEPHWFRSA-N	507.546	5.470	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1ccccc1Br	1796339	ZDKZNBATJJIYNI-VULFUBBASA-N	571.298	5.702	50	50	KKGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1	4282303	ALOSJBCNDVPYIW-WKULSOCRSA-N	552.008	5.270	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CC(C)(C)C3)cc1COc1c(C)cccc1C	8456189	DSMKLUBXEJADJU-SSEXGKCCSA-N	613.114	7.394	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2O)cc1CSc1nc(C(F)F)cc(C)c1C#N	20353183	OFDIJQHSUNIFMZ-VPUKRXIYSA-N	516.957	5.623	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	25504598	KJHQXWDAUMDRRP-HNSNBQBZSA-N	501.542	5.092	50	50	KKGA	
COc1ccc(/C=N\NC(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)cc1COc1ccc([N+](=O)[O-])c(C)c1	32573552	SZZBJQZWLYDWBU-MNSXOOQPSA-N	515.610	6.042	50	50	KKGA	
CC1(C)[C@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	150500042	SDHSJQVLSHXOFZ-JIPJIIIUSA-N	645.676	6.322	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C[C@@H](C)I)CC[C@]4(C)[C@@H]3CC[C@]12C	252430907	RPNZXKGKNPDEGJ-XAGBMBRSSA-N	582.651	9.153	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)[C@H](Br)[C@]4(C)[C@H]([C@@H](C)CC=C(c5ccccc5)c5ccccc5)CC[C@@H]4[C@@H]3CC[C@@H]2C1	257357374	NSWAYJFVGREPHR-KWSKQJHPSA-N	631.695	9.288	50	50	KKGA	
COc1ccc(/C=C2/CCCC3=C2OC(N)=C(C#N)[C@@H]3c2ccc(OC)c(OC)c2OC)c(OC)c1OC	2111770	IUEXOXZVBXMOFN-QHASNUMTSA-N	520.582	5.067	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)c1ccccc1	4259635	KHRKZOJGWPPKMW-JEPNHJGPSA-N	585.443	7.300	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4327349	NFOJJIJBANMKLD-NZEOBHLKSA-N	551.824	6.393	50	50	KKGA	
CCOC(=O)c1c(NC(=O)CSC2=C(C#N)[C@@H](c3ccc(C)o3)C3=C(CCCC3=O)N2)sc2c1CCCC2	4761218	SLMWBIOWTYPNPS-QHCPKHFHSA-N	551.690	5.506	50	50	KKGA	
COc1ccc(/C=N/NC(=O)[C@H]2C[C@H]2c2ccccc2)cc1CSc1nc(C(F)(F)F)cc(-c2ccccc2)c1C#N	8456185	MJWDMAULTMDSRQ-QOTHQBRMSA-N	586.639	7.194	50	50	KKGA	
CCOC(=O)c1ccc(NC(=O)c2ccccc2SSc2ccccc2C(=O)Nc2ccc(C(=O)OCC)cc2)cc1	29477000	YATYILBUKWQZJR-UHFFFAOYSA-N	600.718	7.344	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1	102285392	QLTPGRWIFZOUQC-KJFHWCLQSA-N	571.246	10.029	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)C[C@@H](C)Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	253506175	XROACRVMHWKIOK-ZELCOLPWSA-N	651.008	9.928	50	50	KKGA	
O=C(COc1ccc(Cl)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	2530345	SJLGITMRLCJCIR-MHDJOFBISA-N	597.838	6.614	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)cc1Cl	2532214	TVTPGIBKGOZLDB-FJEPWZHXSA-N	520.372	5.763	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1I)c1ccccc1Cl	2544037	BCWGQKYWQWOTRU-BRJLIKDPSA-N	583.607	5.690	50	50	KKGA	
C[C@@H](Oc1ccccc1Br)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210649	MYTCAPUMKXJURQ-LYIFJOSZSA-N	557.853	6.454	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4287334	FPSFTMVJDAPLNB-LUOAPIJWSA-N	512.176	6.049	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)c(OCC)c1	102275726	CCEBUGGODKOFTR-UQRQXUALSA-N	510.675	7.074	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	102317009	LPLZMRBCLQOSEU-STKMKYKTSA-N	542.120	6.827	50	50	KKGA	
C=C[C@@]12CC[C@@H]([C@H](OCc3ccc(OC)cc3)[C@@]1(O)/C=C\C(=C)CCCO[Si](C)(C)C(C)(C)C)C2(C)C	257359292	ZKDXHMSPPZTWIE-VCAZRKIVSA-N	526.834	7.848	50	50	KKGA	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSC)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	1777699067	LTLNAIFGVAUBEJ-GQMMAYTASA-N	826.475	6.085	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)c(OC)c1	2544220	HVRAUXHQDHVNIU-WKULSOCRSA-N	557.828	5.588	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc(Br)c2)c1	2585043	ZSNUPKNRALPNAZ-DHRITJCHSA-N	516.189	5.503	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	4372791	AFRPPWLECFLPIV-IXORVSQSSA-N	501.764	5.239	50	50	KKGA	
COc1cc(/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)ccc1OCC(=O)Nc1ccccc1	59608068	NMAFXJDMLBFLKS-FYJGNVAPSA-N	535.581	6.007	50	50	KKGA	
C=CCSc1oc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	97976849	NRYWACOWMHICEL-UHFFFAOYSA-N	513.022	6.893	50	50	KKGA	
CC1(CCl)c2ccc(o2)C2(CCCCC2)c2ccc(o2)C(C)(CCl)c2ccc(o2)C2(CCCCC2)c2ccc1o2	100661520	NTAPIDWCSQALAU-UHFFFAOYSA-N	581.580	9.962	50	50	KKGA	
CN(C)[C@H]([C]1[CH][CH][CH][C]1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	169725037	CJVSEEMCACKPQS-SANMLTNESA-N	654.455	9.230	50	50	KKGA	
C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)NN=Cc1ccccc1OCc1ccccc1	245239635	LHURNKNFKSMCTG-NRFANRHFSA-N	652.562	5.891	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccccc2C(F)(F)F)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1F	1143034	QZJBGGKLYVCGJC-JOCHJYFZSA-N	501.505	5.645	50	50	KKGA	
COc1ccc(/C=C2/CCCC3=C2OC(N)=C(C#N)[C@H]3c2ccc(OC)c(OC)c2OC)c(OC)c1OC	2111766	IUEXOXZVBXMOFN-DHPXZPKMSA-N	520.582	5.067	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4232055	XQJPGPAHXFBIGB-FDALDRLYSA-N	688.545	6.997	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OC)c1	102281033	HRGJDWMRZSKJIQ-YRRMYEEHSA-N	595.781	6.971	50	50	KKGA	
BrCc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1	150342024	WEIQDYRDUFADRJ-UHFFFAOYSA-N	807.781	12.056	50	50	KKGA	in-vitro
COc1ccc(CO[C@H]2C(=O)[C@H](C)[C@@H]([C@@]3([C@@H](CC=O)OCc4ccc(OC)cc4)COC(C)(C)O3)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O)CC[C@H]2C3(C)C)cc1	169835553	ZSVINROKHDCOIZ-SBWKUYEQSA-N	783.088	8.068	50	50	KKGA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Oc3ccc(Cl)cc3)cc1)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239203189	RXSIOMWUHMRCNJ-UPGMHYFXSA-N	525.624	5.415	50	50	KKGA	
COc1cc(COC(=O)CCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)c2c1OCO2	1848444057	GGMSGBJMHYSOMK-UHFFFAOYSA-N	571.630	6.030	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1	1889357	FDVVSRBWOQNVPD-CCVNUDIWSA-N	570.900	5.910	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)cc1)c1sc2ccccc2c1Cl	4209342	OENHIICZRDCRFJ-BIZUNTBRSA-N	557.027	6.708	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1sc2ccccc2c1Cl	4229817	YQOSXUDZIFUPTH-XODNFHPESA-N	525.438	7.406	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Br)cc3)cc2)cc1	4282112	ODDNUGGTEYOCQX-QXUDOOCXSA-N	643.494	5.798	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4296162	GZYWFYUTQZDWHH-IXORVSQSSA-N	546.215	5.348	50	50	KKGA	
COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)c(C)c1C	59595517	QGOWQWISXDJIRM-XDHOZWIPSA-N	531.410	6.033	50	50	KKGA	
Cc1ccc(C(=O)N/C(=C(\Cl)Sc2ccc(Cl)cc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	102587660	LPQZUOFKHDBJLM-YJKCNMNRSA-O	599.543	8.530	50	50	KKGA	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)NC(SSC3=N[C@H](c4ccc(OC)cc4)C[C@H](C(F)(F)F)N3)=N2)cc1	136985728	BZVIHNXGWZHIBJ-LWYYNNOASA-N	578.604	6.428	50	50	KKGA	
O=C(CNc1ccc2ccccc2c1)N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccc2c(c1)OCO2	150404730	MDRSPGVEKSUGMW-IURWMYGYSA-N	625.273	5.875	50	50	KKGA	
CCOC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc(Cl)cc1)N2	229984050	KNUBFFHFWORXOG-FRTMRTDSSA-N	543.472	7.464	50	50	KKGA	
CC(=O)NC[C@H](I)C/C(C)=C1\O[C@@H]2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2[C@@H]1C	257198863	KGBSGBJFEOXATN-HXYWLBGWSA-N	623.616	6.746	50	50	KKGA	biogenic
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@@H]3C4=C5[C@H](C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]5(C)CC[C@H]42)[C@H]2C(=O)OC(=O)[C@@H]32)C1	257348850	JHOJUGNQGBWXHP-NULLARCISA-N	538.769	7.131	50	50	KKGA	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C[C@@H]1I	257349058	LEWFGYWUDKXYIJ-CITPTQNDSA-N	556.613	8.453	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](I)[C@H](OC(=O)C(F)(F)F)C[C@]4(C)[C@H]3CC[C@]12C	257350074	UOMMDIWLOYTRIE-SGQAGOKSSA-N	610.583	8.995	50	50	KKGA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2[C@H](Br)[C@@H](O)[C@@]2(C)[C@H]3C[C@@H]3O[C@@]4(OC[C@H](C)C[C@@H]4Br)[C@@H](C)[C@@H]32)C1	257358393	TYQUSOUQHXGPHF-NBNPZIDMSA-N	632.474	6.082	50	50	KKGA	
O=C(CCC(=O)N(c1ccccc1)c1ccccc1)NNC(=O)CCC(=O)N(c1ccccc1)c1ccccc1	334163532	WAZJIZKODCYYBY-UHFFFAOYSA-N	534.616	5.424	50	50	KKGA	
CC1=C(C(=O)Nc2ccc(Cl)cc2Cl)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(F)cc2)N1	1113020	YKKIMQCXEVPYJA-DEOSSOPVSA-N	557.434	6.432	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)[C@H]2c1ccc(C(C)(C)C)s1	2573751	ROBGKTAGYHSTKN-QFIPXVFZSA-N	510.501	6.749	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2[N+](=O)[O-])cc(Cl)c1O	3186596	CFMFHBNCWSMMFS-UVHMKAGCSA-N	505.999	5.595	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4cccc(Br)c4)cc3)cc2)cc1	4231942	JYGHERVRONZLJC-UXHLAJHPSA-N	592.471	5.541	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cc2OC)cc1	4232180	YTFRKXLRIVSCGC-BIZUNTBRSA-N	608.072	5.531	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4282286	YZQKRSMTZMXOPU-VATYCDQCSA-N	514.581	6.644	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCC)cc3)c(OC)c2)cc1	4292659	RGZRQONUUKMGGT-AJBULDERSA-N	534.609	5.411	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Br)cc3)cc2OCC)cc1	4326705	NLHPSODUUSDVDK-OJPXDDBDSA-N	555.425	5.383	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)c(OC)c1	4360087	JSQVOECWJBXLPC-KEIPNQJHSA-N	564.594	5.391	50	50	KKGA	
CC(C)(C)c1cc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)cc(C(C)(C)C)c1O	12563017	JGOYLFNQCPXYSA-KCSSXMTESA-N	528.722	6.628	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	102284730	XQSQHDGZHIGRON-BIZUNTBRSA-N	592.962	6.809	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1	102294857	ISVGTRUDNPANRN-RDRPBHBLSA-N	516.480	5.735	50	50	KKGA	
Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SSc3[nH]c(-c4ccc(C)cc4)nc3S(=O)(=O)c3ccccc3)[nH]2)cc1	150425494	XYROEBHSPSFPRA-UHFFFAOYSA-N	658.852	7.549	50	50	KKGA	
Cc1cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc(C)c1Br	239184844	RCDGOKSQBYLTEC-AOKXYRGSSA-N	653.209	5.394	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3c(OC(=O)c4ccc(Cl)cc4Cl)ccc4ccccc34)cc2)cc1	4232114	YMSBGTNTHZVQGL-XZYGTATASA-N	632.525	7.239	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4259271	LASQJDUOMAWQLH-QLQYKETESA-N	558.682	7.079	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1	4282229	ZNENDSQSHBIOGR-OKCVXOCRSA-N	523.420	6.164	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4283123	SKNSNYRPGQMNEF-KGYDHQQDSA-N	573.045	6.455	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1c(Cl)cccc1Cl	13208753	LQUJTYSZWOQUGN-KKMKTNMSSA-N	503.842	6.287	50	50	KKGA	
COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O	43129520	OIIMUKXVVLRCAF-UHFFFAOYSA-N	583.729	7.464	50	50	KKGA	
C[Si](C)(O[Si](C)(C)c1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1)c1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1	195794569	IGGKIENONHVLAX-UHFFFAOYSA-N	614.763	5.549	50	50	KKGA	
N#CC(NC(=O)Cc1cccc2ccccc12)=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1	238899996	HONOJGPVTNYYQW-UHFFFAOYSA-N	521.494	8.083	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](Br)C(=O)[C@@H](Br)C[C@]4(C)[C@@H]3CC[C@@]12C	254788383	QPEUNNHJRQSZCH-QKZZMEQDSA-N	544.456	8.424	50	50	KKGA	
N#CC(C#N)=C1C=C2C=C(NCCSSCCNC3=CC4=CC(=C(C#N)C#N)CC[C@@H]4CC3)CC[C@H]2CC1	685944263	ALTMQLLLXSXGIJ-FGZHOGPDSA-N	540.762	6.263	50	50	KKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/Nc3ncc(Br)cc3Br)n2)cc1	1190827	NKTDVGROIHUULB-UKTHLTGXSA-N	506.223	6.105	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2-c2ccccc2)cc1	2509430	LXFUGOLHOKLWBI-HNSNBQBZSA-N	555.748	6.786	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)cc1	2531098	LQBHBHZFCMJZOI-KEIPNQJHSA-N	514.581	6.710	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543933	QLORQOUSSGWYFE-XODNFHPESA-N	579.234	5.463	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)sc2c1CC[C@H](C)C2	4259753	SYSHMXZMIWWTSQ-XFTHVPKLSA-N	654.166	6.234	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	4292663	JFWWBJDOMIFUAH-AXVACJNXSA-N	515.009	6.512	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OCC)c1	102280744	HQIZCNBOCHDCJK-QCFMCPCVSA-N	586.173	7.225	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	102290461	SKSIMZATAUSPSG-INKHBPHZSA-N	500.683	8.210	50	50	KKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC)cc3OC)[nH]n2)cc1	102302524	HMQOPSDPLAXFAP-VUTHCHCSSA-N	508.619	5.606	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)c1ccccc1OCc1ccc(Cl)cc1	102316437	PZTDBYILVCVRGW-KBVAKVRCSA-N	549.852	7.024	50	50	KKGA	
CC(C)(C)[Si](O[C@@H]1CC(O[Si](C)(C)C)=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)(c1ccccc1)c1ccccc1	169819961	VGWVCQDGUMUMPK-OIDHKYIRSA-N	679.138	8.406	50	50	KKGA	
C/C(I)=C/C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@@H](C1=O)[C@@H]23	169832714	ONMIWKKQELEXSH-SPIYHOQGSA-N	514.564	7.305	50	50	KKGA	
CC(C)[Si](OC/C=C(\CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)(C(C)C)C(C)C	169833819	GDOOKMXAJRUDKI-HCDJDUSCSA-N	765.354	12.424	50	50	KKGA	
CC1(C)OB(c2ccc3c(c2)Oc2cc(N4CCN(CCCC[P+](c5ccccc5)(c5ccccc5)c5ccccc5)CC4)ccc2[C@@]32OC(=O)c3ccccc32)OC1(C)C	197920525	OWJUIOMCBIODRN-MPLRIKRWSA-N	827.791	8.450	50	50	KKGA	in-vitro
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(F)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	252394255	CIRAHYIPODMSEK-JQSHXNIYSA-N	529.977	6.689	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](C)Br)CC[C@]4(C)[C@@H]3CC[C@]12C	253499183	CZPMLPQARRFNQN-JAMXUOOASA-N	537.692	9.728	50	50	KKGA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCBr)CC[C@]4(C)[C@H]3CC[C@]12C	1857795321	WHLHUXVTEZCHGA-NZKZAVNPSA-N	521.624	8.725	50	50	KKGA	
COC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccc(Br)cc3)C3=C2CCCC3=O)sc2c1CCCC2	714751	MDIFXAOMLRSRLG-NRFANRHFSA-N	538.467	5.481	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccccc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCCC2	2188852	JWBOYYQXFNUKTN-DEOSSOPVSA-N	515.679	6.135	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520353	QNLCZYVIXVNSTD-DPNNOFEESA-N	597.052	6.115	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1Cl	2543860	BQKPZUNUDBYIRJ-KKMKTNMSSA-N	549.208	5.372	50	50	KKGA	
c1ccc(CN2C[C@@H](P(c3ccccc3)c3ccccc3)[C@H](P(c3ccccc3)c3ccccc3)C2)cc1	59354871	GYKMEKRMASHMIH-VSJLXWSYSA-N	529.604	6.505	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)c(OC)c3)n2-c2ccc(Cl)cc2)cc1	100851912	QPNFMKDVCGWKFP-ALQBTCKLSA-N	614.127	6.426	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCCC)cc1	102280600	JQYXWIKRUHKCTN-AVLPFNLUSA-N	587.809	7.596	50	50	KKGA	
CC1(C)C2=CC[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CC2	1501069191	ZKKCZVGGGVUXBT-MNTJOYDJSA-N	506.964	9.730	50	50	KKGA	
COc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(OCCCCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)c1	1848444081	JCBFVLMKBDQPCB-FAIXQHPJSA-N	639.756	7.847	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@H]2c1cc(Br)cs1	713569	VDXXESKEAORKSO-IBGZPJMESA-N	522.390	6.470	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)cc1	1822937	GOJPHYVSWMPUCW-NDZAJKAJSA-N	528.682	5.340	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	3102329	SAIVXZIMUYOGQT-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)cc2)cc1	4259574	JNGWLOWQSLMFOO-QDCUXWQASA-N	536.628	6.669	50	50	KKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4261194	UTUYQMDUPXNYLY-XICOUIIWSA-N	544.655	6.771	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)cc1	4283543	GXONBBWQQBFLPG-YNJLKHIVSA-N	670.582	5.909	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	102284425	UWGKZZOAJDUGCG-BIZUNTBRSA-N	592.962	6.809	50	50	KKGA	
O=P(c1ccccc1)(c1ccc(-n2c3ccccc3c3ccccc32)cc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1	103688221	QBKVPXLLGMSPNX-UHFFFAOYSA-N	608.681	9.520	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	150350139	XSGNZNOMOYASQE-LUOAPIJWSA-N	686.107	5.639	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2-c2ccc(Cl)cc2Cl)ccc1OC(C)=O	150392373	WHWRMULWEISIQK-AABVJFSESA-N	650.544	6.483	50	50	KKGA	
O=C(CC(=O)c1cccc(NC(=O)C[C@H](/C=C/C=C/CCCCCCCCCCCCCCCC[C@@H]2CC(=O)OC2=O)C(=O)O)c1)Nc1ccccc1	150662227	PHQNIGWHORASIQ-WLVJXTAXSA-N	728.927	9.371	50	50	KKGA	
COC(=O)C[C@@H](CC(=O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C)O[Si](C)(C)C(C)(C)C	169748367	MQGVAZIDAZIVGR-POICXBNUSA-N	607.821	5.728	50	50	KKGA	
C=C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(O)c1ccc2ccc3ccc4ccccc4c3c2c1	169836855	ZHJGDVKFWOBLCE-OGVWFORESA-N	584.949	9.930	50	50	KKGA	
N#CC1=C(SCC(=O)N(c2ccccc2)c2ccccc2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	245257049	WAMYIUPSGFMYDM-WAKHXKBOSA-N	654.135	7.672	50	50	KKGA	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@H]4[C@@H](C[C@H]32)O[C@]2(OC[C@@H](C)C[C@H]2Br)[C@@H]4C)C[C@H]1OC(C)=O	257358332	SVMCZVDXTOMZMR-NQUKAUPTSA-N	609.598	5.459	50	50	KKGA	
CCc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccc(OC)c(OC)c3)C3=C(CC(C)(C)CC3=O)N2)cc1	1171823	VHTDSFUVAPWBIX-MHZLTWQESA-N	531.678	5.703	50	50	KKGA	
COc1ccccc1/C=C/C=N/NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1	1777638	LBOKLYVDFCOIKJ-UZALXDJGSA-N	525.678	6.148	50	50	KKGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	2391628	STBKDERSDJRZAD-OCSSWDANSA-N	554.455	6.137	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1	2584753	IVBHQWVHHUFMIW-XODNFHPESA-N	521.784	5.794	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)c1ccc(OCc2ccccc2)cc1	4292544	SNASFIMAYIDHFL-GOJREDGKSA-N	570.601	6.468	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4347416	ZDODPMRSFBVIRJ-XNJNRSFUSA-N	526.203	6.437	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CCCCCCC(=O)N/N=C/c3ccc(OC(=O)c4ccc(OC)cc4)c(OC)c3)cc2OC)cc1	4527662	FVJTVFZWCGDVGB-RIVOPQIESA-N	738.794	6.100	50	50	KKGA	
Cc1ccc(CSc2nnc(N3C(N)=C(C#N)[C@H](c4cccnc4)C4=C3CC(C)(C)CC4=O)s2)cc1	12447719	YNNRCPJBYRFQHC-QFIPXVFZSA-N	514.680	5.475	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cc(C(F)(F)F)ccc1Cl)C(N)=C(C#N)[C@@H]2c1ccc(C(C)(C)C)s1	98050398	GORRGNHIJOQHQG-JOCHJYFZSA-N	534.047	7.659	50	50	KKGA	
COC(=O)c1ccccc1NC(=O)/C(NC(=O)c1ccccc1)=C(/c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169713071	FKFQAADXCKRQMG-YMZYAJTMSA-O	661.718	7.205	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCBr)CC[C@]4(C)[C@H]3CC[C@@]21C	1857795322	WHLHUXVTEZCHGA-SBFRQEOESA-N	521.624	8.725	50	50	KKGA	
Cc1cccc(OCC(=O)N/N=C/c2c(OCc3cccc(Br)c3)ccc3ccccc23)c1	1994766	WXMWVKKTGNPZRL-MUFRIFMGSA-N	503.396	6.019	50	50	KKGA	
CCCCOc1ccc(-c2n[nH]c3c2[C@H](c2cc(Br)ccc2OC(=O)N2CCOCC2)C(C#N)=C(N)O3)cc1	2191712	DBKJJIGZGGCDAV-HSZRJFAPSA-N	594.466	5.067	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)n2-c2ccc(Cl)cc2)cc1	2351321	FJACVHTUHYEUNQ-XODNFHPESA-N	546.867	6.146	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2I)cc1	2531481	NREXYZCMWLJCKB-VULFUBBASA-N	593.215	5.436	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2532200	GBZGYUAZACGVJQ-ABCFECNYSA-N	558.590	6.196	50	50	KKGA	
O=P(O[C@@H](c1ccccc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F)(c1ccccc1)c1ccccc1	3144358	RWIHAKPWOCEZAR-CVDCTZTESA-N	554.345	6.868	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)sc2c1CCCC2	4282467	ABDUDRMIWQORIJ-KCSSXMTESA-N	569.639	5.265	50	50	KKGA	
O=C(CCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	150565840	AHVGJRDHRCYQIE-DITNJDIQSA-N	748.428	6.811	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2	2188806	CMTATYYIQRDZKZ-HSZRJFAPSA-N	536.097	6.398	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@H](C)Oc1ccc(OCc2ccccc2)cc1	2532274	CKDFNFWVQGIINP-VVNQULFPSA-N	587.470	6.473	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OCc1ccc(Cl)cc1	4354265	LVLYOJBWOLDIGX-WCMJOSRZSA-N	567.867	6.763	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1	4354782	XCYSZMWWCMECRX-MHDJOFBISA-N	610.837	6.174	50	50	KKGA	
CCSc1sc(CC)cc1[C@H]1C(C#N)=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C1C(=O)CC(C)(C)C2	27550702	GAHADKIURZUGEO-QFIPXVFZSA-N	508.669	6.272	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(SCC(=O)c3cc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	59596553	LHQACQZADJOYSN-MHZLTWQESA-N	558.656	6.140	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4C[C@@](C)(C(=O)Cl)CC[C@]4(C)CC[C@]23C)C1(C)C	71769511	GYSQKEQBYGVGJC-HVTUOCALSA-N	517.194	8.485	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1ccc2ccccc2c1	100612893	SYGDESGKIHIJKM-STKMKYKTSA-N	533.701	7.018	50	50	KKGA	
C[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	170171285	PLNWQGWZBNJIQM-CGXNFDGLSA-N	541.071	6.076	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3Cl)n2-c2ccccc2)cc1	2330139	BEMQVIUSSCTRRR-VULFUBBASA-N	506.975	5.047	50	50	KKGA	
Cc1ccccc1OCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530141	FRYAYEYUDUABKA-FJEPWZHXSA-N	507.373	6.203	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1ccc(OCc2ccc(Cl)cc2)cc1	2543730	STZZWXBSRWFVEY-XZYGTATASA-N	569.444	7.709	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1cccc(Cl)c1Cl	2553238	JIVROENDRQIIJB-RPPGKUMJSA-N	521.198	5.424	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(OC)cc1	4231977	ZOFLCOKYFZSZSI-BIZUNTBRSA-N	608.072	5.531	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12	12376435	ZANNCQMZSZHWFS-UMSFTDKQSA-N	522.608	6.192	50	50	KKGA	
O=P(OC[C@H](Br)CBr)(OC[C@H](Br)CBr)OC[C@@H](Br)CBr	40454352	PQYJRMFWJJONBO-HLTSFMKQSA-N	697.613	5.620	50	50	KKGA	in-vitro
CCCCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(OCCCC)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169717095	YBWJSBOQPOHDCT-UHFFFAOYSA-N	772.950	11.033	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc3ccccc3c2)cc1	2530331	GTFRCTNMYDSLNT-BIZUNTBRSA-N	504.542	5.750	50	50	KKGA	
CCSc1ccsc1[C@H]1C(C#N)=C(N)N(c2ccc(Br)cc2F)C2=C1C(=O)CC(C)(C)C2	2895295	FTCWLDWRZMLBBU-FQEVSTJZSA-N	532.504	6.703	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	4229807	OBRVGEGFYCNDOK-XAZZYMPDSA-N	532.000	5.427	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4292966	XLKGWBGYFXQCFE-IXORVSQSSA-N	501.764	5.239	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1	4302350	JCLYVLIYARNJEO-KCSSXMTESA-N	589.442	5.785	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cccc(Cl)c3Cl)cc2OCC)cc1	4347399	RXHZNMXHVAGVMF-OKCVXOCRSA-N	545.419	5.929	50	50	KKGA	
CCOc1ccccc1/C=N/NC(=O)CCn1c2ccc(I)cc2c2cc(I)ccc21	4528025	GYLLKSKZCQRNOU-JFLMPSFJSA-N	637.259	5.943	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	25623298	SMOSDJVJGBUQKA-FJEPWZHXSA-N	521.038	6.735	50	50	KKGA	
O=C(S[C@@H]1N[C@H](c2ccccc2)N[C@H]1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	104220930	JFMAROFQKXISQB-CEUYOYMZSA-N	545.668	6.098	50	50	KKGA	
O=C(c1ccccc1)[C@H]1O[C@@](CCl)(c2ccccc2)[C@H](C(=O)c2ccccc2)O[C@]1(CCl)c1ccccc1	107516035	JRTZNGJUZGKFAY-HRDPQUPSSA-N	545.462	6.805	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)ccc1OC(=O)c1ccccc1I	150353379	ASXGRYQZBCKTNY-IPBVOBEMSA-N	767.006	6.336	50	50	KKGA	
CCOC(=O)c1cc(-c2csnn2)c(CSSCc2oc(C(=O)OCC)cc2-c2csnn2)o1	669368721	GAMIVHKINLDLFF-UHFFFAOYSA-N	538.654	5.345	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2OC)cc1	4232044	PRHVGNDRZDNKGU-UZWMFBFFSA-N	587.654	5.186	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Br)cc3)cc2OCC)cc1	4326704	NLHPSODUUSDVDK-SVMUSQEWSA-N	555.425	5.383	50	50	KKGA	
Cc1cccc(NC(=O)/C(NC(=O)c2cccc(C)c2)=C(/Cl)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	100472441	WTCVWXQTCLDZCA-JEIPZWNWSA-O	590.083	7.074	50	50	KKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2c(OCc3cccc(Br)c3)ccc3ccccc23)cc1	102307606	DSNQJVLLQAJWDV-HNSNBQBZSA-N	552.472	7.353	50	50	KKGA	
Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1	150366018	HCHVHYXQJXXERE-YSYOEVFLSA-N	693.531	6.684	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1CC(=CCP(=O)(c2ccccc2)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C1	195958178	LOVRVVSIBIVFTN-VSGBNLITSA-N	570.903	8.892	50	50	KKGA	in-vitro
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc(Cl)cc1)N2	229864108	LQZJYWUXBWEHRM-DFYRYSMESA-N	649.552	8.293	50	50	KKGA	
CCCC(C)(C)OOC(C)(C)C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	253502602	MQGVLLQFFLTSOQ-BASACLAPSA-N	558.800	7.572	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1ccc(Cl)c(Cl)c1	2531288	VUAOKVGVAZHQEC-IURWMYGYSA-N	575.235	6.761	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)cc1	2542916	RJEZTSIBMOAUMW-VWJSQJICSA-N	534.399	5.554	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4260275	QKZNDZYNQCZUAE-VOWJQMTESA-N	521.400	6.674	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(Cl)cc3Cl)cc2OCC)cc1	4293088	FHKBOZPCYHEULL-WKULSOCRSA-N	531.392	5.539	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1)c1cccc(Br)c1	100612686	BGQOYEQTEYBPHM-OGLMXYFKSA-N	554.901	6.291	50	50	KKGA	
CCOc1ccccc1N(CC(=O)N/N=C/c1cc(Br)c(OCc2ccccc2Cl)c(OC)c1)S(=O)(=O)c1ccccc1	150364078	BVYHOSWVUFCONV-ALQBTCKLSA-N	687.012	6.434	50	50	KKGA	
O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12)c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12	169723103	VXFKMKXTPXVEMU-ZYBCLOSLSA-N	790.884	8.980	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253502246	AFNDTSIACJAGSO-WTYNHILLSA-N	551.768	9.808	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1cc([N+](=O)[O-])ccc1Cl	1839434	VXFLBEVNDPFBOX-KKMKTNMSSA-N	561.838	6.045	50	50	KKGA	
CCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OCC)c2)cc1	2544025	SKOGPDSENXLDPT-RWPZCVJISA-N	501.366	5.774	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccc(OCc2ccc(Cl)cc2)cc1	2552814	UHBPHLNZUMJEQE-ATZGPIRCSA-N	575.473	7.770	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4327147	QMDUZGNUCXCCPG-OMUPBXIWSA-N	563.437	6.709	50	50	KKGA	
COc1cccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccco3)C(C(=O)Nc3ccccc3F)=C(C)N2)c1	9075460	NKNLGZBUXSMTOI-VWLOTQADSA-N	518.570	5.134	50	50	KKGA	
CCCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OCC)cc2)cc1	9086500	PWNLMMSXVAKCPC-VUTHCHCSSA-N	515.639	5.364	50	50	KKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2cc(/N=N\c3ccccc3)ccc2O)c([N+](=O)[O-])c1	22343404	AWOLQKUZHQIVRX-KJPXFRLMSA-N	531.613	6.959	50	50	KKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	43761080	MXYHHLAKSRIDQQ-HNSNBQBZSA-N	521.020	6.844	50	50	KKGA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC	95712947	OCNZHGHKKQOQCZ-CLFAGFIQSA-N	546.921	12.131	50	50	KKGA	in-vitro
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)n2-c2ccc(OC)cc2)cc1	100683557	XBUYVQZSSIDUEH-FMFFXOCNSA-N	579.682	5.773	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3c[nH]c4ccc(Br)cc34)n2-c2ccccc2)cc(OC)c1OC	105820576	ICKYJKYZGHWRAN-IBBHUPRXSA-N	621.517	5.446	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)[C@H](C)Sc2nnc(CNc3ccc(I)cc3C)n2-c2ccccc2)cc1	150391626	UODOSSWVMBPFKF-VVNQULFPSA-N	667.621	6.270	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@H]1[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C[C@@H]2OC(=O)C[C@@H]21)CCc1ccccc1	169982821	JKHADYMACPRLAF-SVZVGOFZSA-N	596.840	8.410	50	50	KKGA	
C[Si](C)(C)OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1	169982961	MOHRGTBNEJKFMB-IBGZPJMESA-N	597.516	8.609	50	50	KKGA	in-vitro
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@@H]2[C@H](c3ccccc3F)Nc3ccc4ccccc4c3[C@@H]2[C@H]1Cl	245238166	FCEVFWRDUFKIQW-KNYZUVNNSA-N	505.014	7.926	50	50	KKGA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccccc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	252427752	DSXQTTNZNHITDJ-PXCIHSQXSA-N	560.459	7.594	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cc(Br)ccc1OCc1ccccc1Cl	644061	NIHNSSIYQCJPBP-JOCHJYFZSA-N	513.819	6.132	50	50	KKGA	
O=C(COc1cccc(Cl)c1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	2530325	SHEFEOLLJPWITO-MHDJOFBISA-N	597.838	6.614	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	2531250	PQXBSNROKJFSRU-FJEPWZHXSA-N	536.371	5.463	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)COc1ccc(OCc2ccccc2)cc1	2532303	FZKSCJCLFNHRTE-KCSSXMTESA-N	573.443	6.085	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210462	SEBJUSNRKAREKZ-KVSWJAHQSA-N	533.820	6.853	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1	4261162	HEKKVPZFERHDBI-CLQLBINOSA-N	531.392	5.538	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1)c1ccc2ccccc2c1	13897771	MAFLYVYHKHHGKG-DFKUXCBWSA-N	505.647	6.337	50	50	KKGA	
O=C(Nc1cccc(Cl)c1)/C(NC(=O)c1ccccc1)=C(/Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100472530	DXNWPMZKGGCHJN-QNEJGDQOSA-O	596.474	7.111	50	50	KKGA	
CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)N/N=C/c3ccc(OCc4c(Cl)cccc4Cl)c(OC)c3)cc2)sc(C)c1C	150486552	KTBISOXOUSSAKI-IKRSOVAZSA-N	698.625	7.606	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4cc(C)c(Br)cc4C(C)C)cc3)sc2c1	150591574	IAWLVSUPANLAJB-HIWRWHBISA-N	629.960	7.506	50	50	KKGA	
CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@](C)(O)[C@@H]2O[Si](C(C)C)(C(C)C)O1	196035601	YKWNIXHJESCFCK-ACEYUQJJSA-N	603.865	5.100	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccc3ccccc13)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	252427898	JNMUAUICUSPDBY-PDKZSJQVSA-N	562.047	7.703	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1	2597249	BAPUJZVSBGISLH-LGJNPRDNSA-N	503.780	5.219	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C(C)(C)C)cc3)nnc2-c2ccccc2)cc1	2705396	HLCYOHDWMVHIMY-NDZAJKAJSA-N	513.667	5.873	50	50	KKGA	
CSc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CC(C)(C)C3)cc1	3669704	DINKEGHETBKYST-JOCHJYFZSA-N	512.448	6.251	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4259391	UJSHUZFDNNNHNL-FCSISUQRSA-N	569.455	6.653	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)sc2c1CC[C@H](C)C2	4292404	DLJKNNJLBFFUNG-JYSVBTJUSA-N	598.121	5.770	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4302745	JHHFXLDCMQBDHB-HWDKICEFSA-N	532.336	5.047	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1	4354898	UQAFRJOOWNEVTF-UPKQYBOFSA-N	502.954	5.639	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1OC	102289411	YOJCOSOCAZRIJS-ROZPFKJRSA-N	532.980	5.647	50	50	KKGA	
COO[C@@](OC)([C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1O)C(c1ccccc1)(c1ccccc1)c1ccccc1	150349214	ZNRWTKPHNVKIJB-AIRLPQNPSA-N	633.701	5.099	50	50	KKGA	
CC(C)[C@@H](C)[C@H](Br)[C@H](Br)[C@@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	257349377	NTJWQDRCALCUGV-FFIUFJNISA-N	554.451	8.510	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)s3)n2-c2ccccc2)cc(OC)c1OC	1870901	AWJUHCBJJIRDLT-LGJNPRDNSA-N	588.509	5.027	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)c(OC)c1	2531629	DJBLJJFTNVSZGP-MUFRIFMGSA-N	537.410	5.243	50	50	KKGA	
COc1ccc(C(=O)Oc2ccccc2/C=N/NC(=O)CCCCC(=O)N/N=C/c2ccccc2OC(=O)c2ccc(OC)cc2)cc1	4527832	JTPRKGBGXMSQBF-DNJOOXRZSA-N	650.688	5.303	50	50	KKGA	
C(=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	60195181	UOISPEMFOAAJLR-FMQUCBEESA-N	578.676	7.531	50	50	KKGA	in-vitro
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	102316524	JNKLMVSSBBOUPU-STKMKYKTSA-N	633.571	6.778	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1cc(Cl)ccc1Cl	2379938	DHVWTVPUNRCYKF-RPPGKUMJSA-N	521.198	5.424	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCCC)cc2)c(OC)c1	4355115	VPTVABCUQXVDGX-FDAWAROLSA-N	581.463	5.723	50	50	KKGA	
Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccccc2OCc2cccc(Br)c2)c(C)c1	8768482	WIFKCCVSNVSJNQ-LQKURTRISA-N	508.416	5.514	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)c(OCC)c1	102281744	SUBIYYAXPYDRFT-ROMHNNFLSA-N	566.783	8.635	50	50	KKGA	
COCO[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H](OCc3ccc(OC)cc3)[C@@]3(COC(C)(C)O3)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(O)CC[C@H]1C2(C)C	169833682	PVDUFVYTUYNURV-NVKHNHECSA-N	706.990	6.009	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542618	DWKSMURDBSWSHM-VTNSRFBWSA-N	549.410	6.564	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210190	HHPKHUHGVLVDHM-KFELAIKBSA-N	559.043	6.853	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	4232111	VBFVZLNLXWZVMH-MWBNBJEGSA-N	652.943	7.584	50	50	KKGA	
CCSC1=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)NC(c2ccc(C)cc2)=N1	101022444	CDARYCYBYBXPTR-PMERELPUSA-N	509.635	5.580	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCCC)cc1	102285215	ZBQHHULMMAZCDN-XBQJKBNESA-N	644.651	7.725	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	102307682	OESDAFQYRGJQCZ-ZBNAGYFTSA-N	555.055	7.359	50	50	KKGA	
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	169745690	BWOVCDPFYDQAMX-UHFFFAOYSA-N	755.621	8.420	50	50	KKGA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(Br)C(C)=O)[C@@H]2CC[C@@H]3[C@H](Br)C(=O)CC[C@]3(C)[C@@H]21	257356992	LLUDYVMBVXVHTF-NDRAANEPSA-N	532.313	5.236	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2I)c(OC(=O)c2ccccc2)c1)c1ccccc1	2531216	CBLATGXCKODVCT-UXHLAJHPSA-N	590.373	5.494	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc2OCC)cc1	4232107	AYFGGBIMKJUAND-KEIPNQJHSA-N	636.126	6.311	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4355053	DPMPPNOWZFEBIQ-YEVVNVGGSA-N	551.824	6.393	50	50	KKGA	
CCOC(=O)C1=C(CSc2nc3c(c(-c4ccc(OC)cc4)c2C#N)C[C@@H](C(C)(C)C)CC3)OC(N)=C(C#N)[C@H]1c1cccs1	150371895	AZHVWPFKQBNSIF-JRPXNJEYSA-N	640.831	7.259	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(/C=C/[C@@](CO)(OCc1ccccc1)[C@H](O)CCO[Si](C)(C)C(C)(C)C)C(=O)C2	169835012	LLQOVHPXGTVGJO-SAFHOVQJSA-N	502.768	5.659	50	50	KKGA	
COc1ccc(CO[C@H](CCCOCc2ccccc2)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1	169836477	WWIMFOUTBAJEEL-JRYPVQGPSA-N	582.857	7.543	50	50	KKGA	
COc1cc(/C=N/NC(=O)Cc2ccc(Br)c3ccccc23)ccc1OC(=O)c1ccco1	1228212	UVGULVHNUURZPW-JFLMPSFJSA-N	507.340	5.116	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc1	2530308	UCLVNMUFPODWOK-KEIPNQJHSA-N	530.580	6.264	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](OC)c2ccccc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210861	GECJNPYSKJZLTF-JSPCPOQUSA-N	508.983	5.620	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231879	AVCAIOCWXZXSNX-ZCTHSVRISA-N	539.592	5.243	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1	4231924	KMQIFVACKLPDMB-STKMKYKTSA-N	579.682	5.893	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC	4232260	IGFXELDKXBGPQJ-VTNSRFBWSA-N	672.941	5.904	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4354837	XGLGJSIVMCZQDD-VTNSRFBWSA-N	581.456	5.364	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(OC)cc3)ccc3ccccc23)cc1	4355181	GOCXHTUUCSLGDF-UZWMFBFFSA-N	510.590	5.939	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1ccc(Cl)cc1	13896153	DODOMRSFPRCRHU-NDZAJKAJSA-N	518.086	6.518	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4ccccc4C)cc3)sc2c1	25584082	ZVSUPUVGTDSEJX-CCVNUDIWSA-N	508.983	5.620	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1	102288458	OPFIACMDXKBYHL-WGPBWIAQSA-N	508.703	7.846	50	50	KKGA	
CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)[C@@H]2c1ccc([C@H]2C(C#N)=C(N)Oc3cc(N(CC)CC)ccc32)cc1	253470969	JCOBCPVDQIESJH-ROJLCIKYSA-N	560.702	5.815	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/C=C/c1ccco1	2276618	UHFDFMJLGMGXBU-WFAHUBIASA-N	508.401	5.197	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2542881	HATJHHMHLXWTPI-VPUKRXIYSA-N	583.653	5.509	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Br)cc2)cc1	2552978	LMFRYEYXHVGLJV-JFLMPSFJSA-N	560.242	5.984	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1ccc(Br)cc1	2593956	KXZFCYAPCKPJPS-VULFUBBASA-N	571.298	5.702	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4295790	FKJYEPHDZGXBJO-HIWRWHBISA-N	554.817	5.899	50	50	KKGA	
O=C(c1ccccc1)[C@@]1(c2ccccc2)CCP(c2ccccc2)(c2ccccc2)(c2ccccc2)O1	100968521	KQTFVXGEBBBZJF-UMSFTDKQSA-N	500.578	6.630	50	50	KKGA	
O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)CC1)c1ccc(Cl)cc1Cl	239184780	QYYBFLDRMWTSJU-VOMJIPSOSA-N	636.164	5.056	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1	2521792	STCWUZUTXNCKTO-WKULSOCRSA-N	506.345	5.455	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3c(OC(=O)c4ccc(C)cc4)ccc4ccccc34)cc2)cc1	2543753	JOEUUCLROLSTRQ-XICOUIIWSA-N	528.608	7.019	50	50	KKGA	
Nc1c(Br)cc(Br)cc1C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	4231480	KWPHYCAINREWKL-KBKYJPHKSA-N	596.073	5.539	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232224	GIQBHJFOPQBUHF-IQRALLOGSA-N	638.927	6.286	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1OC	4347392	ATWLKVYVSIBOAS-ROZPFKJRSA-N	577.431	5.756	50	50	KKGA	
CC(C)Sc1nnc(N2C(N)=C(C#N)[C@@H](c3ccc(Br)s3)C3=C2CCCC3=O)s1	12401679	HBXICOWCHZBYAF-HNNXBMFYSA-N	508.492	5.167	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(n1cccc1)=C(C#N)[C@@H]2c1cccc(F)c1	12402332	AWKRWGUWPSOMEJ-VWLOTQADSA-N	505.515	7.285	50	50	KKGA	
CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)CCl)c2)c(C(C)(C)CC)c1	25693035	HKYFZSDSCCYBKN-UHFFFAOYSA-N	521.529	7.690	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@@H]3C4=C5[C@H](C[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]5(C)CC[C@H]42)[C@@H]2C(=O)OC(=O)[C@@H]32)C1	257348851	JHOJUGNQGBWXHP-RKUYWYHASA-N	538.769	7.131	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1	1234798	QZGCZGWHXYKCSB-DEOSSOPVSA-N	565.518	6.217	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)c(OC)c1	2543277	AVGKKUKKQQRKID-ATZGPIRCSA-N	563.437	6.632	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc2)cc1	2553442	YSLKDXFPRRAEHG-FDAWAROLSA-N	514.965	5.911	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)cc2OC)cc1	4327392	WCJADHHVPYFQRT-OQBLXMOZSA-N	538.600	5.898	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CC(C)(C)C3)cc1COc1c(C)cccc1C	8456190	DSMKLUBXEJADJU-PMERELPUSA-N	613.114	7.394	50	50	KKGA	
O=C(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169677367	IIYQDKPSLAINNX-GMSGWIQWSA-N	664.080	7.193	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	169748238	RWIUJRXXJFJUFX-HYGOWAQNSA-N	701.893	5.876	50	50	KKGA	
CC(C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]1C[C@@]2(C)C=C[C@H]1C[C@@]2(O)/C=C/[C@H](C)COCc1ccccc1	169833179	SKVIFVQYJRCLER-FQTQEAAFSA-N	554.932	9.193	50	50	KKGA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(SSc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1	239174269	PQVKBTXLXZNAQN-WGPINCKBSA-N	540.666	5.109	50	50	KKGA	
CC(C)[C@@H](C)[C@H](Br)[C@H](Br)[C@@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	257349379	NTJWQDRCALCUGV-YWVLMHDNSA-N	554.451	8.510	50	50	KKGA	
COc1ccc(COC[C@](OCc2ccccc2)([C@H](CCO[Si](C)(C)C(C)(C)C)OCc2ccc(OC)cc2)[C@H]2CC=C3CC[C@@H]([C@@H](OCc4ccc(OC)cc4)C(=O)[C@H]2C)C3(C)C)cc1	1501071699	NCARLXPQRGMSKE-XNRUQBSLSA-N	921.301	12.355	50	50	KKGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)ccc2[C@@H]1c1ccc(F)c(F)c1	1857799028	KMILGCPDXNEYKD-NRFANRHFSA-N	543.762	5.911	50	50	KKGA	
N#CC1=C(N)N(c2cccc(Cl)c2)C2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cnc3ccccc32)cs1	1432828	HBDWBROMSGXMPD-AREMUKBSSA-N	512.038	6.104	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)cc1	4287535	OFYFGMUJXDYARP-OKCVXOCRSA-N	515.953	5.118	50	50	KKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4330485	OJZJWKPDWXLUQV-RRFMBALQSA-N	611.865	7.003	50	50	KKGA	
C/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NN=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1	102311954	KGWCUHOBQSWZBY-QVIHXGFCSA-N	583.740	7.016	50	50	KKGA	
O=C(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	242688358	VOAMXAGBQIGIEI-RRMOYXFJSA-N	996.120	10.868	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OC(=O)/C=C/c1ccccc1	2521222	QQBSSAIPPVJGFC-NENKLWHESA-N	506.558	5.510	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)sc2c1CCCC2	2542486	LPIVNRIUGYCJDC-DPNNOFEESA-N	583.666	5.573	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1cccc(OCc2cccc(Br)c2)c1	4210881	SBGXDKNCWSNRRL-VFLNYLIXSA-N	556.869	5.776	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)cc1	4260581	DGDJCWVVLFLUPU-HPNXWYHWSA-N	600.679	5.978	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	102285201	LQUDCEXKDGNINZ-STKMKYKTSA-N	586.571	6.936	50	50	KKGA	
C(=C\c1cccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)n1)\c1cccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	169714814	JTFRPVICSBBENR-DTTHWBISSA-N	703.806	8.491	50	50	KKGA	
COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	196944954	DAZIGOPASNJPCJ-FQBWDSEVSA-N	787.990	7.753	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(SCC(=O)Nc3c(C)cc(C)cc3C)NC3=C2C(=O)CCC3)ccc1O	1142214	RTOYDDJFWXAZAK-VWLOTQADSA-N	503.624	5.127	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1	2531374	FWRZXWDPMNGROY-UXHLAJHPSA-N	548.020	5.432	50	50	KKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)c1	2543278	NEHASXGVBTYLQW-MHDJOFBISA-N	549.454	7.327	50	50	KKGA	
COc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc(OC)c1OC	2544068	WDPIGGVRPWNZDI-UVHMKAGCSA-N	547.789	5.111	50	50	KKGA	
COc1ccc(C(=O)Oc2ccccc2/C=N/NC(=O)CCCCCC(=O)N/N=C/c2ccccc2OC(=O)c2ccc(OC)cc2)cc1	4527849	MUWXVVKPXRQIPU-JILWXUFLSA-N	664.715	5.693	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)c(OC)c1	102283217	SOIIXGGLRRGSDR-MDAYZVFASA-N	615.653	9.389	50	50	KKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C\c2ccc(Sc3ccc(/C=N/NC(=O)COc4ccc(C(C)(C)CC(C)(C)C)cc4)o3)o2)cc1	150480103	KCLSFSBJPYWYKX-XHTNCCCVSA-N	742.983	9.510	50	50	KKGA	
Cc1ccc(P(c2ccc(C)cc2)c2ccc3ccccc3c2-c2c(P(c3ccc(C)cc3)c3ccc(C)cc3)ccc3ccccc23)cc1	169676970	IOPQYDKQISFMJI-UHFFFAOYSA-N	678.796	10.410	50	50	KKGA	in-vitro
O=C(N/N=C/[C@H]1C[C@H]2C[C@H]1[C@](F)(C(F)(F)F)C2(F)F)c1ccc(Oc2ccc(C(=O)N/N=C/[C@@H]3C[C@H]4C[C@H]3[C@](F)(C(F)(F)F)C4(F)F)cc2)cc1	245253941	UPUXRHBPMMZVJF-CRHIJJQQSA-N	742.561	8.034	50	50	KKGA	
CCCC[Sn](CCCC)(CCCC)[C@H]1O[C@H](CI)[C@@H](CC)[C@@H](CC)O1	254854626	IQUDTSMKMAHYIZ-OLTRZSQBSA-N	573.188	7.356	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H](Br)[C@H](Br)[C@]4(C)[C@@H]3CC[C@]12C	257350743	ZUDMAHKBJVVHNY-QFSPKQOMSA-N	530.473	9.245	50	50	KKGA	
C=C[C@@]12CC[C@@H]([C@H](OCc3ccc(OC)cc3)[C@]1(O)/C=C\C(=C)CCCO[Si](C)(C)C(C)(C)C)C2(C)C	257359291	ZKDXHMSPPZTWIE-OVUISPFOSA-N	526.834	7.848	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCCC)cc3)c(OC)c2)cc1	4261149	DPKFRCVOLKEVEX-NJZRLIGZSA-N	518.610	6.036	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Br)cc3)cc2)cc1	4282881	BXEPDUKYJTZVRT-ADXYVXIDSA-N	525.399	5.375	50	50	KKGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	4287288	IRXDKPDEFUOYJP-KVAAJVFYSA-N	578.452	6.035	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)c(O)c1	13208755	GQGGVAHRHROCSO-MUFRIFMGSA-N	522.074	5.532	50	50	KKGA	
CC(=O)Oc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1	13382288	KXTGZPWOZHWFLJ-OGLMXYFKSA-N	520.014	5.146	50	50	KKGA	
C(=C(\n1nnnc1-c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)\c1ccccc1	102302841	WMRDMEUKYSZBFP-HMZBKAONSA-N	509.573	6.290	50	50	KKGA	
CC[C@@H](CCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C(=O)N1C(=O)OC[C@H]1C(C)C)O[Si](C)(C)C(C)(C)C	169833643	RLLWEZMUPDEXCT-SOKNIMEWSA-N	668.080	8.542	50	50	KKGA	
Br[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1	381091830	WXYNLXPSTFTJJC-KKYNAJBLSA-N	603.553	7.079	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2531365	YXOFVMPZAAZRER-IPBVOBEMSA-N	555.201	5.617	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2542733	XPNBWHGJBSBVED-JNIZBEHLSA-N	573.443	6.165	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(Br)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210100	STZKSFXVNUKGRW-XODNFHPESA-N	573.852	6.074	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1cccc(Cl)c1Cl	8817235	UXNRLXYONLQVGK-GZIVZEMBSA-N	503.889	6.033	50	50	KKGA	
CC(=O)N/C(=C(/Cl)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100071962	UMLPCGBTOUVKAW-BYYHNAKLSA-O	523.445	6.928	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)c(OC(=O)c2ccc(Br)cc2)c1)c1ccc(Br)cc1	150352430	CHMJWZYCTCAPFP-KPGMTVGESA-N	701.165	7.176	50	50	KKGA	
CC(=O)O[C@@H]1[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C=CO[C@@H]1CO[Si](C(C)C)(C(C)C)C(C)C	169794845	QRUQNCIVNNLVGC-TWJOJJKGSA-N	500.869	7.583	50	50	KKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccccc1Cl)c1ccc(Br)cc1	5352532	WVULKFQPROXJDH-LQKURTRISA-N	527.875	6.133	50	50	KKGA	
CCN1C(=O)[C@@]2(C(C#N)=C(n3cccc3)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CCC3)c2ccccc21	12412004	ACWKTFVQPWSACH-SSEXGKCCSA-N	519.561	5.229	50	50	KKGA	
N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1nc2ccccc2c(=O)[nH]1	59595832	PLMSIRORRSVKHE-LYBHJNIJSA-N	576.682	5.405	50	50	KKGA	
c1ccc(P(c2ccccc2)c2ccccc2-c2ccccc2P(c2ccccc2)c2ccccc2)cc1	95611998	GRTJBNJOHNTQBO-UHFFFAOYSA-N	522.568	6.870	50	50	KKGA	in-vitro
COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)c2cc(Cl)ccc2OC)cc1OC	150367356	KOBKHWIKKLRNEZ-YLYVUXRMSA-N	801.927	7.368	50	50	KKGA	
C/C(=N\NC(=O)[C@H](C)Sc1ccccc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Cl)N2	227013884	GYMBMQSAEYUVIX-DIGGAIFQSA-N	502.083	7.188	50	50	KKGA	
Cc1c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)ccc(Br)c1Cl	245227545	JBPMOWFLFUBGDW-IWHHNAJQSA-N	673.627	5.739	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)CBr)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257348051	AWEXTVRTNPEMJG-JVPJGYCQSA-N	549.678	9.051	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)sc2c1CCCC2	4282433	KIPNXRCDIVQDTO-ATZGPIRCSA-N	573.646	5.764	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4283184	MIKBKZMYVUNZPV-UMWJFWKJSA-N	549.026	7.297	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4302815	RMKKIWMGZKTGHK-ZBNAGYFTSA-N	522.988	6.783	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)sc2c1CC[C@H](C)C2	4327501	HFTQUHFGWPCFFQ-VJRJAFJRSA-N	646.947	5.774	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2I)cc1	4347497	UVXFVPWPYCLWPX-JFLMPSFJSA-N	607.242	5.826	50	50	KKGA	
N#CC1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@@H]1c1cn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1	8456163	ONKJQTSRFFLUNZ-LJAQVGFWSA-N	634.489	8.229	50	50	KKGA	
N#C[C@@H](C/C(CCCC(=O)Nc1cccc([N+](=O)[O-])c1)=N\NC(=O)c1cc2ccccc2cc1O)c1ccccc1	101131004	QVADNTMOMSXUBI-TURGWOJISA-N	549.587	6.046	50	50	KKGA	
C=C([C@H](CCCI)CO[Si](C)(C)C(C)(C)C)[Sn](C)(C)C	169831239	IHFPZTFNDJZLSW-HHUWXINPSA-N	517.156	6.273	50	50	KKGA	
Cc1c(NC(=O)CCCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)ccc(Br)c1Cl	239254584	YLABJBGWIRKLOW-JYUSNPHGSA-N	639.610	5.688	50	50	KKGA	
C[C@@H]([C@@H]1CCC[C@@H]1P(c1cccc2ccccc12)c1cccc2ccccc12)P(C(C)(C)C)C(C)(C)C	261361416	OOAXYFJPTQXWPN-HOMRVSDPSA-N	526.685	10.062	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1OC(=O)c1cccc(Br)c1	2521828	GEZQKBWGQZBSDM-KKMKTNMSSA-N	565.207	5.073	50	50	KKGA	
O=C(N/N=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)c1cc(-c2ccccc2O)nc2ccccc12	20522989	LRYCGPBWYIDUML-QXUDOOCXSA-N	523.596	6.283	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@@H](C)[C]2[CH][CH][CH][C]2P(c2cccc3ccccc23)c2cccc3ccccc23)c1	100167673	DAEGKNQLMZUEGD-XIFFEERXSA-N	617.733	9.914	50	50	KKGA	
COc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCCCCCCCCCC2)c2cc(C)cc(C)c2)cc1OC	100174127	VZSZDTCFNBJHEA-UHFFFAOYSA-N	557.757	6.293	50	50	KKGA	
CCSC(SCC)=C(NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100713638	HALIONHLOGFMFG-UHFFFAOYSA-O	528.703	7.043	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)N/N=C/c3cc(Br)ccc3OCc3ccccc3)sc2c1	102306755	PDIBQFBZBHJZFN-UVHMKAGCSA-N	529.843	6.669	50	50	KKGA	
C=CCn1c(CNc2ccc(C)cc2)nnc1S[C@H](C)C(=O)NN=C(C)c1ccc(Br)cc1	245239392	INZBLDRXMNTSMB-GOSISDBHSA-N	527.492	5.168	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1ccc(F)cc1	2355311	GYYGYKHROLGYHT-VULFUBBASA-N	510.392	5.078	50	50	KKGA	
C=CCOc1ccc(Br)cc1C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2506335	UWHXOMUCHXUWNC-JFLMPSFJSA-N	558.226	5.760	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521800	AQBHBCKYPIZVEQ-IPPBACCNSA-N	584.441	5.219	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2543700	KPPWPPHIZAANNO-JEPNHJGPSA-N	565.025	7.064	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2cccc(Br)c2)ccc1OC(=O)c1ccc(Cl)cc1	2584733	QNGPCWGHPGXBDV-VULFUBBASA-N	501.764	5.484	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1cccc2ccccc12)c1ccc(Cl)cc1	2584945	FDRWMVGRUNFEPY-RWPZCVJISA-N	507.771	6.239	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4259591	AITVBVZQEHGSHT-VTNSRFBWSA-N	575.408	5.554	50	50	KKGA	
c1ccc(P(c2ccccc2)c2cccc3c2C2(CC3)CCc3cccc(P(c4ccccc4)c4ccccc4)c32)cc1	100509291	DKZNVWNOOLQCMJ-UHFFFAOYSA-N	588.671	7.382	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	102294855	KEJUMYIYRJNBTM-PPFNPFNJSA-N	529.681	6.546	50	50	KKGA	
C[C@H]1CCC[C@@](C#N)(O[Si](C)(C)C)[C@]1(C)CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C	169832123	CZKRTCPUWKMXPY-YCQPBCGGSA-N	622.011	7.994	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)[C@@H](Cl)CCC)CC[C@]4(C)[C@@H]3CC[C@]12C	252694299	ILSFDWKMTIXYBP-ASPWHWOPSA-N	521.295	10.352	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Br)s3)nnc2-c2ccc(Cl)cc2)cc1	2340837	XHBWYAVCXZJDKL-BRJLIKDPSA-N	546.903	5.963	50	50	KKGA	
O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4229957	GYHQSGSHAPOUSU-FDAWAROLSA-N	571.431	5.369	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCCCC(=O)N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1	4527865	XWQIBLWLCRLZGQ-YXTVXKGXSA-N	650.776	6.803	50	50	KKGA	
c1ccc(P(c2ccccc2)c2cccc3c2-c2c(cccc2P(c2ccccc2)c2ccccc2)OCCCO3)cc1	60290783	GTIXSUJKFAATAE-UHFFFAOYSA-N	594.631	7.031	50	50	KKGA	
CCCCSC(SCCCC)=C(NC(C)=O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100855329	GQMVNOKHBVRNKG-UHFFFAOYSA-O	522.740	7.310	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	102276451	APYOFGHBZSFEIT-FMFFXOCNSA-N	536.072	6.419	50	50	KKGA	
CCCCCOc1ccc(O[C@@H](C)C(=O)N/N=C\c2cc(Br)cc(Br)c2O)cc1	103050566	IBLKCEBBPZVZBE-ARCFYCQJSA-N	528.241	5.404	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)c1	2531483	WMZJJUYRVDVKNZ-FDAWAROLSA-N	543.417	6.320	50	50	KKGA	
O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4261116	YHLUMKZITFHWQI-XZYGTATASA-N	564.045	5.652	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1CN1CCSCC1	8456065	ZPUDXLSLWYIOJW-FDAWAROLSA-N	575.532	5.986	50	50	KKGA	
COC(=O)c1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)[C@@H]1c1ccco1	59736086	UBUKGSAOLKUWMD-AREMUKBSSA-N	542.617	5.081	50	50	KKGA	
O=C(COC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1	150663232	YTQJKMLBYMIGBT-NDBXHCKUSA-N	625.313	5.820	50	50	KKGA	
C=CCn1c(CNc2ccccc2)nnc1SCC(=O)NN=Cc1ccccc1OCc1cccc(Br)c1	245240143	OLVNJOQQHSOOLU-UHFFFAOYSA-N	591.535	5.660	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Br)c3)n2-c2ccccc2)cc1	2284508	GBZAHNVOYXZNDW-STBIYBPSSA-N	548.510	6.237	50	50	KKGA	
Cc1cccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)c1	2553063	XNDBRIPWCQNHDW-VTNSRFBWSA-N	547.394	6.504	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4261137	JWYCJXHMTASARX-KVAAJVFYSA-N	675.948	6.878	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)cc2OC)cc1	4292931	RSNOTUBXVKXFRY-JEPNHJGPSA-N	623.489	6.944	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1	4296299	BZWISGOKQPSIIW-NEZLHVBRSA-N	545.817	5.638	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@@H](C)Oc1ccc2ccccc2c1	4330617	XZKMJESPHBUEEJ-ZXAKHJNPSA-N	531.406	6.048	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1	4347304	FJLKIDBDNRHLEI-OCSSWDANSA-N	585.451	5.394	50	50	KKGA	
C=CCN1C(=O)[C@@]2(C(C#N)=C(n3cccc3)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21	12402260	TYIGVYRYHUZJPH-JGCGQSQUSA-N	500.602	5.814	50	50	KKGA	
c1ccc(CNc2oc(-c3ccccc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100734399	YEDXYRQRSFDMGK-UHFFFAOYSA-N	511.585	6.573	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OCC)c1	102280594	AEXHUBZKBHDHQS-FDEZRRJOSA-N	580.810	9.025	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1cccc(Br)c1)c1cncc(Br)c1	150352637	ARSVVDSNMIGJAE-JQAMDZJQSA-N	660.942	6.115	50	50	KKGA	
CC(=O)O[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@H]1CCC(=O)C=C1C[C@H]3CCCCCCCCCBr	261507831	MQMZNCMIENHRBS-OMQCHTGPSA-N	521.580	7.802	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1F	1906574	FXJHSQPWUAOXRQ-UVHMKAGCSA-N	544.837	5.732	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(-c4ccccc4)cc3)nnc2-c2ccc(C)cc2)cc1	2244480	MIHAUBCQPGYTOO-UZWMFBFFSA-N	533.657	6.161	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2530583	XBCNCGANZPINTP-KKMKTNMSSA-N	552.208	5.513	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)cc1OC	2553136	RAWQHVVWVIFPMA-FJEPWZHXSA-N	523.372	6.147	50	50	KKGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)sc2c1CCCC2	4209741	SKQFRFOTIGLJAK-FJEPWZHXSA-N	573.476	5.203	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)cc1	4230070	NDIMAVQMHYOWLZ-QXUDOOCXSA-N	531.616	5.361	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1	4230273	LGTBPCWNESLBER-KCSSXMTESA-N	599.441	5.318	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1Br	4232060	ZLPINLZDRGLTPA-OCSSWDANSA-N	612.889	5.886	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(OC)cc1	4287580	DZDSSEJFLAHWEP-LDMCCHCGSA-N	531.392	5.538	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4326884	OZONLYPMWDDATR-ODNPBWNPSA-N	631.516	6.517	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2)cc1	4355299	ONUGLXHWPMKISX-UZWMFBFFSA-N	524.573	5.413	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc(Br)cc1	8916772	NAQQWUNBFVIDMJ-YZSQISJMSA-N	506.429	5.329	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	102309645	NGCNVYNKIOBNOQ-TWKHWXDSSA-N	513.103	8.145	50	50	KKGA	
COc1cc(NC(=O)CS/C(NC(=O)c2ccccc2)=C(\C#N)[C@@H](CC(=O)c2ccccc2)c2ccccc2Cl)c(OC)cc1Cl	150453265	PARYWDSEMCOFEU-JSGRWJFDSA-N	674.606	7.904	50	50	KKGA	
CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)cc1	2530162	HARBXPNWTIYHJW-CCVNUDIWSA-N	501.366	5.313	50	50	KKGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530508	CQGMQWGUMHFBKU-VWJSQJICSA-N	550.398	5.255	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)cc1	2544417	ICSULUQIAAURRS-RPPGKUMJSA-N	522.182	5.748	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc4ccccc4c3)cc2OC)cc1	4293227	UZKCUFTWQPZABM-MAZFOTSLSA-N	526.589	5.774	50	50	KKGA	
COc1cc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc(Br)c1O	102276984	DMZDXTLMCCCXCL-OGLMXYFKSA-N	566.481	5.352	50	50	KKGA	
CCCCCCCCCC(=O)Oc1ccc(N2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	226252243	XOSWUIPYHKIQSZ-WOZUAGRISA-N	557.323	6.159	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl	2531370	UECHBDCPPKMMBE-IURWMYGYSA-N	575.235	6.761	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532327	FTPFBDMVPRGPDX-NZEOBHLKSA-N	507.373	6.283	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)cc1OC	2553624	AXTQAAQVYDFXPQ-XICOUIIWSA-N	560.606	6.419	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209685	DQLQNPJFMMSEEP-DPNNOFEESA-N	571.054	6.979	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cccc3ccccc23)ccc1OC(=O)c1sc2ccccc2c1Cl	4210059	NYLHCCUYWBPTMS-WCMJOSRZSA-N	545.016	6.465	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1	4303106	DAFLPQYHCGYQHR-FYIUKZSOSA-N	518.569	6.138	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4326611	KIQPFDOOLVKKSG-WTFVSFMFSA-N	583.471	7.950	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc23)cc1	4347348	BLQIPCLNGPOGRX-UZWMFBFFSA-N	510.590	6.075	50	50	KKGA	
COc1cc(/C=C2/CCCC3=C2OC(N)=C(C#N)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	13881913	DJQXVTIJYFNVGK-NFDUIPGLSA-N	520.582	5.067	50	50	KKGA	
c1ccc(CS[C@H]2N=C(c3ccccc3)N[C@@H]2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	101015672	MPUQBJANAGBWJQ-KKLWWLSJSA-N	529.669	6.616	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)sc2c1CCCC2	102306861	UTAWZCBWMZTGCP-WKULSOCRSA-N	584.492	5.234	50	50	KKGA	
COCOC/C(C)=C/CCC1(CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CCC[C@@]4(C)[C@@H]3[C@H]4C2=O)SCCCS1	169831270	AGFLJBBBKSOOIB-IMWRLKMLSA-N	623.054	9.412	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CCCCl)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170157447	XVYCGZTZIHTXDL-UHFFFAOYSA-N	894.022	8.986	50	50	KKGA	
CCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2531129	RQDBAPFVLUDRQM-WCMJOSRZSA-N	521.400	6.457	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2OC)cc1	4259651	PQDFFPPCLMGFFM-PMBODDIISA-N	554.599	5.420	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCC)cc2)cc1	4296076	MGFBZOLAQNIQQY-UXHLAJHPSA-N	553.453	5.939	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1cccc(Br)c1	4327101	YDELILXVOAVLRH-PJAVDKHJSA-N	576.241	5.357	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4355265	GKPYHMZGNHTMQT-QJTZLFFHSA-N	593.463	6.718	50	50	KKGA	
COCc1cc(C)nc2sc(C(=O)c3ccccc3)c(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)c12	33354766	CKGGTXXUVRXWHZ-UHFFFAOYSA-N	572.670	7.791	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	102276500	MTWCEUCNMGRAOK-FADJLKOXSA-N	564.126	7.200	50	50	KKGA	
Cc1cccc2cc(/C=N/NC(=O)COc3ccc(-c4cc(-c5ccccc5)c5cc(Br)ccc5n4)cc3)c(Cl)nc12	150421822	GFFRYAKUMAVEKA-SAEPALGJSA-N	635.949	8.370	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)ccc1OCc1ccccc1	150429113	OKWZLOKXIBDOSS-HNSNBQBZSA-N	628.552	6.527	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccc(-c2ccccc2)cc1	2366423	JGKAZMPXVNFPTC-VULFUBBASA-N	511.097	6.393	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/C(Cl)=C/c3ccccc3)nnc2-c2ccccc2)cc1	2698231	WWVRFQQSZBEKCU-QTPLVCRBSA-N	518.042	5.807	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210353	XJYNFTHYNRCWRT-KVSWJAHQSA-N	533.820	6.610	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	4231999	BSJOIRCABMUHHG-ALQBTCKLSA-N	618.498	6.931	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	4366685	MJEOKEOXVBDAAA-FDAWAROLSA-N	559.416	5.776	50	50	KKGA	
C=CCOc1ccc(/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c2ccc(OCC=C)c(OC)c2)cc1OC	4527902	LITMOZHVAUIESC-VDTYKYKFSA-N	564.683	5.165	50	50	KKGA	
Cc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccc(OCc4ccccc4)cc3)CC(=O)N2)cc1Cl	9089471	VTLQMRYSEKDUFW-QHCPKHFHSA-N	518.038	5.938	50	50	KKGA	
CCN1C(=O)[C@]2(C(C#N)=C(n3cccc3)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21	12412002	PYAAVBXUGSZDFM-HKBQPEDESA-N	506.581	5.787	50	50	KKGA	
C=CCc1cccc(/C=N/NC(=O)[C@@H](C)Sc2nnc(CNc3ccc(I)cc3C)n2-c2ccccc2)c1O	150391611	MATUNPAYUGCVEF-PKGWOTSESA-N	652.562	5.857	50	50	KKGA	
C/C(=C/C(=O)O[C@@H](CI)C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169832733	FCGXJXZCESWAJT-XBHXNQCGSA-N	673.337	7.239	50	50	KKGA	
C=C[C@@]12CC[C@@H]([C@@H](OCc3ccc(OC)cc3)[C@@]1(O)/C=C\C(=C)CCCO[Si](C)(C)C(C)(C)C)C2(C)C	169836563	ZKDXHMSPPZTWIE-PMVPIACZSA-N	526.834	7.848	50	50	KKGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2)cc1	239203190	RXSIOMWUHMRCNJ-VWQYPGANSA-N	525.624	5.415	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2OCc2ccccc2)cc1	2531752	YZUDPEFEAFFANZ-FADJLKOXSA-N	544.607	6.801	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1OCc1ccccc1)c1ccccc1Cl	2532229	HQFCGZYFFXJKMZ-QXUDOOCXSA-N	534.999	7.055	50	50	KKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)c1	2532280	ITGMTDXGHFRRQW-WKULSOCRSA-N	523.427	5.938	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)c1	2543710	UPSPHHRXRLCHHT-BIZUNTBRSA-N	501.542	5.609	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4293258	SCSQDPXXENOAEK-SGLLDBSVSA-N	607.490	7.108	50	50	KKGA	
CCOC(=O)c1c(NC(=S)NNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2c1CCCCC2	59603034	YMMOZAUPPQTNFG-UHFFFAOYSA-N	549.715	5.021	50	50	KKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1nn(Cc2cccc(Br)c2)cc1[N+](=O)[O-]	100741463	XITBXNZDQRXLEW-CCVNUDIWSA-N	528.366	5.672	50	50	KKGA	
O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1cc(I)cc(I)c1O	150372971	QLYCWZPEBXDQGW-KVSWJAHQSA-N	742.402	5.483	50	50	KKGA	
Cc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccc(F)c(F)c2)oc2ccc(Br)cc12	1857800797	OQJWRQTYVSEXAA-HSZRJFAPSA-N	537.316	6.219	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1c(F)cccc1Cl	2324979	NRACXSLKYLVJHM-UVHMKAGCSA-N	544.837	5.732	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1	2531189	ICJIRHZROGHKLI-ATZGPIRCSA-N	585.871	7.169	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2531237	BFMUZFBYAYWKPB-BKWZTHLVSA-N	542.975	5.696	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)cc3Cl)cc2OCC)cc1	2531913	MPAVEHFVDOVQTB-RWPZCVJISA-N	501.366	5.774	50	50	KKGA	
CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)c(OC)c2)cc1	2584667	VOBHEKZFXRYFPJ-CCVNUDIWSA-N	501.366	5.313	50	50	KKGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCC(=O)N/N=C/c1cc(Br)ccc1OCC=C	4527838	MIASKBQNVIFHRS-GFTXTJKWSA-N	634.369	5.892	50	50	KKGA	
c1ccc([P+](CCCC2C3(CCCC24OCCO4)OCCO3)(c2ccccc2)c2ccccc2)cc1	101013692	AYZWVQUDSJBDFZ-UHFFFAOYSA-N	503.599	5.047	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1	102281599	ODSDPCCMJPMHOH-PPFNPFNJSA-N	577.593	9.153	50	50	KKGA	
Cc1nc(Nc2ccc([N+](=O)[O-])cc2)sc1C(/C=C/c1ccc([N+](=O)[O-])cc1)=N/NC(=O)c1ccccc1O	104161959	GSPXWWXIQGNJID-FFJHBSLHSA-N	544.549	5.565	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)CS/C(NC(=O)c1ccccc1)=C(\C#N)[C@@H](CC(=O)c1ccccc1)c1ccccc1Cl	150373026	MNOMODRZGFJBJV-VDSCTPRRSA-N	628.581	8.196	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C\c3cc(Br)cc(Br)c3O)nc3sc4c(c3c2=O)CCCC4)cc1	150405625	ORVZHDNIAJBDNJ-ULPWCQAASA-N	662.429	6.107	50	50	KKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@@H]([C@H]4C[C@H]3[C@H](I)[C@H]4I)[C@@]1(Cl)C2(Cl)Cl	254702001	LVKHCJHBNOEDKQ-JJZFUBORSA-N	618.722	6.321	50	50	KKGA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](Br)[C@@H](Br)[C@]12C	257349607	PHKGSDJTFGIGIZ-XJHHEPEGSA-N	590.437	6.913	50	50	KKGA	
CCOC(=O)c1ccc(-c2ccc([C@H]3C(C#N)=C(N)N(c4ccc(Cl)cc4)C4=C3C(=O)CC(C)(C)C4)o2)cc1	2090154	LCEHSRFNNSWHBS-HHHXNRCGSA-N	542.035	6.718	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]	2360030	RXRCDSISIPEEDJ-AEQNYHIXSA-N	518.986	5.403	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cccc(OCc4ccc(Cl)cc4)c3)cc2)cc1	2529635	MGFZCQBCEQYYRH-UXHLAJHPSA-N	534.037	5.792	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc1OC	2542908	VBSVOPPXVNOABJ-KVSWJAHQSA-N	595.233	5.081	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4282717	CKXTZACDLMWLSO-KCTSWOMUSA-N	585.473	7.781	50	50	KKGA	
CC(=O)Oc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1	13897452	CTXNYIFWWPRHQC-ZTKZIYFRSA-N	513.623	5.109	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1)c1ccc(Cl)cc1Cl	100743296	AYADTMJMACQLHL-RDRPBHBLSA-N	524.477	6.490	50	50	KKGA	
CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)N/N=C/c1ccc(OC)c(COc2ccc(Br)cc2)c1	150400252	NKROELDHGRBMTO-RVDKCFQWSA-N	684.514	6.011	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2cc(C)ccc2C(C)C)cc1	2520102	IOGNNYCHVCMYHZ-BIZUNTBRSA-N	510.638	6.289	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1	2531793	BGJZCOCPJUBXPS-UZMMJWQXSA-N	516.981	6.029	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc(Br)c2)cc1OC	2585032	XQVDCYMVOYYHHT-LGJNPRDNSA-N	562.214	5.212	50	50	KKGA	
O=C(N/N=C/c1cc(O)c(Br)cc1Br)[C@H]1CC1(c1ccccc1)c1ccccc1	3001448	AUWXQRFWKIVDFJ-WGFYCLKKSA-N	514.217	5.374	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1	4232077	DDXHVPFZPZTMKB-KBVAKVRCSA-N	626.916	6.195	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)cc1	4303067	ZFRMQJPDXDTYML-UZWMFBFFSA-N	589.442	6.001	50	50	KKGA	
CN(C)S(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3s2)cc1	9472428	OQSYOQRGVANCEV-CAPFRKAQSA-N	511.632	5.463	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2Cl)=C(C#N)[C@H]1c1ccc(Br)cc1	16676369	ZYWKRDYMHRFWQY-JOCHJYFZSA-N	501.833	6.004	50	50	KKGA	
CCOc1ccccc1[C@@H]1C(C#N)=C(SCC(=O)Nc2ccc(Cl)cc2)NC(C)=C1C(=O)Nc1ccccc1	49766381	VFVLDXZUAYQIJR-MUUNZHRXSA-N	559.091	6.445	50	50	KKGA	
C[C@H]([C]1[CH][CH][CH][C]1c1ccccc1P(c1ccccc1)c1ccccc1)P([C@@H]1C[C@@H]2CC[C@H]1C2)[C@@H]1C[C@@H]2CC[C@H]1C2	103611080	CGFLFABMIGBJIL-STUHCZAASA-N	573.721	8.816	50	50	KKGA	
O=C(N/N=C/c1ccc(/C=N/NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1	150356506	ICLXAOLGRUPGQC-PJUICVFASA-N	660.822	6.331	50	50	KKGA	
CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)NN=C2C(=O)N(Cc3ccccc3)c3ccccc32)cc1	245325278	DWPPLQPSLMSBNO-KZBKPSCTSA-N	578.072	5.244	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1F	1114547	QRMCZOXSJAOFSZ-SANMLTNESA-N	586.611	5.482	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)ccc1OC(=O)c1cccc(Br)c1	2544106	DOANESSQGZOJIW-KKMKTNMSSA-N	565.207	5.073	50	50	KKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1	4231384	BLSLCGYODONHOX-STBIYBPSSA-N	516.395	5.840	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1OC	4347230	UMGRIABCBUTGHJ-NNSKLCRTSA-N	577.431	5.756	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc2)cc1	4365466	KVHJAHOEXYQYFP-FMFFXOCNSA-N	543.019	6.691	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	102291008	UOBSKSCRQJWZCY-OCSSWDANSA-N	520.457	5.920	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc(Br)c1OCc1cccc(Cl)c1	150624645	LAZSCDQLUMXGIX-XAZZYMPDSA-N	637.882	5.057	50	50	KKGA	
Cc1cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc(C)c1Br	239184846	RCDGOKSQBYLTEC-OTQHPHKTSA-N	653.209	5.394	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)sc2c1CC[C@H](C)C2	2520380	IRCFRALMHZEMSG-DDMRMXNCSA-N	569.687	5.300	50	50	KKGA	
CSc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CC(C)(C)C3)cc1	2575535	DINKEGHETBKYST-QFIPXVFZSA-N	512.448	6.251	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cccc(Cl)c3)cc2OC)cc1	4282529	RUDZXVXLMISRRZ-STBIYBPSSA-N	510.974	5.276	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1	4329769	AZZKWKHPTCJJBM-AHDSZGRNSA-N	551.426	6.682	50	50	KKGA	
CCOP(=O)(OCC)[C@H](C)c1ccc(N(CCI)CCI)cc1	4522387	ASPMOJZVPSLGMQ-CQSZACIVSA-N	565.170	5.690	50	50	KKGA	
O=C(c1ccc2c3c(cccc13)CC2)[C@@H](Br)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	8383112	ORMCEEJWQQDBLG-YTTGMZPUSA-N	536.429	6.836	50	50	KKGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1Br	101331586	LKTWMTQZSKQKBL-CJLVFECKSA-N	609.484	5.654	50	50	KKGA	
CCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1	102274843	LVXSAOBVZVSMSG-MTDXEUNCSA-N	533.463	6.276	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1)c1ccccc1F	102303832	QFQZKIGRTNJGDU-VTNSRFBWSA-N	553.373	6.286	50	50	KKGA	
CC(C)[Si](OC[C@H]1OC=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C	169834010	HSBMTKAOOXINIY-SLGZMBILSA-N	615.177	11.212	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(Br)[C@H](Br)CCC[C@]4(C)[C@@H]3CC[C@@]12C	257350260	VYXNUQWHPGRLNR-CNCXHYKDSA-N	530.473	9.389	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520229	CHVAGOXSDKUWBU-HNSNBQBZSA-N	546.562	5.020	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2I)ccc1OC(=O)c1ccc(Cl)cc1Cl	2530590	CUYJORRRDCRJBG-RPPGKUMJSA-N	569.182	5.590	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)cc([N+](=O)[O-])c1OC(=O)c1cccs1	3672539	OCHPLZVCEYWRFT-FATZIPQQSA-N	547.545	5.076	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)sc2c1CC[C@@H](C)C2	4260757	CQZMMAMVWXAYDN-BPDRYHAWSA-N	612.502	5.120	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)sc2c1CC[C@@H](C)C2	4282344	VWPYGKQJDVKBOA-CEQVMOKUSA-N	583.666	5.511	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCCC)cc2)cc1	102288626	BXVDCGSRHOYOKI-AWQADKOQSA-N	550.784	9.016	50	50	KKGA	
CC(C)CCC(O)(CCC(C)C)C(=O)NN(C(=O)c1ccccc1C(=O)N(NC(=O)C(O)(CCC(C)C)CCC(C)C)c1ccccc1)c1ccccc1	150415822	XPWPCVQSJHDGSL-UHFFFAOYSA-N	743.002	8.250	50	50	KKGA	
CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)CSc1nnc(CNc2ccc(I)cc2C)n1-c1ccccc1	150455607	HKUMWGMMBIRIED-JDPSAECDSA-N	664.617	7.213	50	50	KKGA	
CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC(NC(=O)COc5ccc(C(C)(C)C)cc5)=N[C@@H]43)[C@H](OC(=O)COc3ccc(C(C)(C)C)cc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1	197366561	FYWQQKYFOAURRE-FBEXWBNXSA-N	908.255	6.973	50	50	KKGA	
c1ccc(P(CCP(c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)cc1	1640387	AXVOAMVQOCBPQT-UHFFFAOYSA-N	534.560	7.060	50	50	KKGA	
CCCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)cc1	2227171	HSVRQRFIQKTTSH-RDRPBHBLSA-N	515.639	5.283	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2cccc(Cl)c2Cl)cc1	2521692	CHZMYSNVJFWDTG-OKCVXOCRSA-N	523.420	6.164	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1	2531820	WBAXEFGBIFTRER-UZMMJWQXSA-N	561.432	6.138	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3c(O)ccc4ccccc34)n2-c2ccccc2)cc(OC)c1OC	2574934	ZPVIAZIXYXMJMY-KBVAKVRCSA-N	569.643	5.061	50	50	KKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4229996	IPSOUNLPZXTRSP-KCSSXMTESA-N	520.976	5.988	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4326940	RKNIKXJAONGRRQ-OJFFYPEQSA-N	613.497	7.862	50	50	KKGA	
C/C(=N\NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(NC(=O)c2ccc(Br)o2)cc1	8454286	UXAMVUJCFJKZRV-LUOAPIJWSA-N	534.794	6.456	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)c(OC)c1	102280532	IYTULPYGCLJUSJ-MDAYZVFASA-N	571.202	9.279	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OCC)c1	102284089	KNFCOATZMDNYJT-STKMKYKTSA-N	553.700	5.800	50	50	KKGA	
CCCCOc1ccc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2ccc(OCCCC)cc2)cc1	102301015	YTLCCMGJYCWWBF-BCEWYCLDSA-N	550.744	6.766	50	50	KKGA	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](P(=O)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	118915764	ZPGUJJXRYOPTEY-NDNHTIOUSA-N	572.858	10.490	50	50	KKGA	
O=C(O)[C@@H]1[C@@H]2C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]2c2cc(Cl)cc3c2N1C[C@H]1CC=C[C@H]31	239432759	WJEJCBPKPWKMSC-ALPDDEKGSA-N	517.434	6.067	50	50	KKGA	biogenic,in-vitro
C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@H](C)C(=O)NN=Cc1ccccc1OCc1ccccc1	245239636	LHURNKNFKSMCTG-OAQYLSRUSA-N	652.562	5.891	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2531355	WFSPWVJNDYDBOO-IPBVOBEMSA-N	555.201	5.617	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4282695	OSTJUGDZMLCRST-VDFHBPMJSA-N	529.390	5.750	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1	4354229	LNCNEIDHDJYZSR-PPOKSSTKSA-N	550.611	5.997	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	4360102	PKSPXUKQXPUCTR-ODIUUIGESA-N	545.035	6.424	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1ccccc1)c1ccc(OCc2ccc(Cl)cc2)cc1	4360545	AKMJGPMDYYIHKQ-KBVAKVRCSA-N	549.852	7.024	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)c(OCC)c1	102281391	ZXQFNCIWSPHSGF-SMTCOIIISA-N	594.837	9.415	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)cc2)ccc2ccccc12	102283150	VAVRVVFVJHZMGE-QNKGDIEWSA-N	531.653	5.775	50	50	KKGA	
CCOC(=O)c1c(NC(=O)CSC2=C(C#N)[C@@H](c3cccs3)C(C(=O)Nc3ccccc3OC)=C(C)N2)sc2c1CCCC2	150386736	XGSJAGHWYJQZIE-MHZLTWQESA-N	648.832	6.580	50	50	KKGA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	253486886	ARVQVDZJCBAPMF-LLLLNNDDSA-N	581.345	5.587	50	50	KKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H]([C@H]4C[C@H]3[C@H](I)[C@@H]4I)[C@@]1(Cl)C2(Cl)Cl	254702000	LVKHCJHBNOEDKQ-IQKIXQOWSA-N	618.722	6.321	50	50	KKGA	
C[Si](C)(C)[C@H]1[C@H](O[C@H]2O[C@H](CI)[C@H]([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@@H]2[Si](C)(C)C)O[C@@H](CI)[C@@H]([Si](C)(C)C)[C@@H]1[Si](C)(C)C	257347796	UQHKHKJCGSNUHR-XIMIPPLYSA-N	899.195	11.573	50	50	KKGA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)[C@H](Br)C[C@@]3(C)[C@H]21	257348553	GXFFJSAUBRBFMJ-ZADCEPEFSA-N	537.623	7.838	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)C[C@H](C)Cl)CC[C@]4(C)[C@H]3CC[C@@]21C	1857524906	XROACRVMHWKIOK-NJHNFNEXSA-N	651.008	9.928	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@H]2c1ccc(Br)cc1	2187791	YPIIEJRWLURYSV-OAQYLSRUSA-N	516.361	6.409	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@@H](C)C4)cc2)cc1	4261151	TXADQCAOTSBSJF-ZBNAGYFTSA-N	605.713	5.537	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	4335852	HPDLFUZPBGFJGR-BIZUNTBRSA-N	515.009	6.661	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1cccc(Br)c1	4347326	NTDACKASAABETI-RPPGKUMJSA-N	522.182	5.748	50	50	KKGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3c(Br)cc(Br)c(O)c3Br)nc2c1	100525352	JYVXDCMTHPEICW-WEVVVXLNSA-N	511.999	5.929	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1	2544096	QHGZWXWTIQCXHK-JVWAILMASA-N	509.356	5.006	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)cc2)cc1	4360551	CJFWGRUNJABKAU-FMFFXOCNSA-N	500.602	6.499	50	50	KKGA	
CC1(C)[C@@H]([C@H](Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	78015112	YWSCPYYRJXKUDB-YRXWBPOGSA-N	665.014	7.461	50	50	KKGA	in-vitro
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OCC)c1	102285301	ZRPZNHJQGPKZOU-JWHWKPFMSA-N	581.754	6.581	50	50	KKGA	
COc1ccc(NC(=O)N(O)[C@H]2N(c3ccc(OC)c(Cl)c3)C(=O)N(CC(=O)N/N=C\c3ccco3)C2(C)C)cc1Cl	106365554	GIEFGZAKCOTKDS-YEANOEQJSA-N	619.462	5.024	50	50	KKGA	
CC(C)(C)[Si](O[C@@H]1C=C(O[Si](C)(C)C)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)(c1ccccc1)c1ccccc1	169819958	VGWVCQDGUMUMPK-VSJLXWSYSA-N	679.138	8.406	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2cccc3c2OC24Oc5c(cccc5P(c5cc(C)cc(C)c5)c5cc(C)cc(C)c5)C[C@@H]2CCC[C@H]4C3)c1	205427884	IYNVDHXMWJJRHM-BSPVRQSESA-N	772.950	10.353	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2530123	NQCQEKJVGKYJAY-ZKJHFGPLSA-N	536.209	5.893	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)cc1	2544197	MAQWBQPPMGHFMP-FMFFXOCNSA-N	531.568	5.700	50	50	KKGA	
COc1ccc(OCc2cccc(Br)c2)c(/C=N/NC(=O)COc2ccc(Br)cc2)c1	2834842	CCKHVZMYNLWSGZ-LGJNPRDNSA-N	548.231	5.328	50	50	KKGA	
COC(=O)c1sc2cc(NC(=S)NNC(=O)[C@@H](C)Sc3nc4ccccc4s3)ccc2c1Cl	2856889	WDHXHWPWEFUCDA-SNVBAGLBSA-N	537.113	5.449	50	50	KKGA	
COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NNC(=O)c1cc(-c2cc(OC)ccc2OC)nc2ccccc12	2857930	WFQAPWXEIGRVOJ-UHFFFAOYSA-N	598.706	6.066	50	50	KKGA	
C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210041	YKZIDXXPBNMMFO-PJAVDKHJSA-N	523.954	5.600	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4260503	PWBWQRGXBSJCRH-QCFMCPCVSA-N	544.655	7.061	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1	8456134	VNAAXGXMJDZRSM-AVRWGWEMSA-N	576.292	6.305	50	50	KKGA	
Cc1ccc(CSc2nnc(N3C(N)=C(C#N)[C@@H](c4cccnc4)C4=C3CC(C)(C)CC4=O)s2)cc1	12447718	YNNRCPJBYRFQHC-JOCHJYFZSA-N	514.680	5.475	50	50	KKGA	
CC(=O)Oc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1	13899604	VUFUOYQCAGDAJL-OGLMXYFKSA-N	520.014	5.146	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccc2ccccc2c1	13943936	XAZHYUXRNLTWDJ-NDZAJKAJSA-N	512.038	6.373	50	50	KKGA	
O=C(CCCCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1)N/N=C/c1cccc(Oc2ccccc2)c1	107459124	UOKCPJHAZIBVGB-FIGANRNSSA-N	576.697	7.602	50	50	KKGA	
CC(C)(C)OC(=O)N1C[C@H](P(C2CCCCC2)C2CCCCC2)C[C@@H]1CP(c1ccccc1)c1ccccc1	110184078	UJOCELPDGJCWDG-WXGMZPBLSA-N	565.719	8.645	50	50	KKGA	
O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1cc(Br)cc(Br)c1O	150372964	HNZINIUQITVSRX-KVSWJAHQSA-N	648.402	5.799	50	50	KKGA	
O=C(N[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1	169731069	BEKZNCOFLFMFHP-VSTSRGMYSA-N	812.890	8.391	50	50	KKGA	
COc1ccc(CO[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C(=O)OC(C)(C)C)P(=O)(OC(C)C)OC(C)C)cc1	169836125	BDQIHBGNLDKCDM-HNPKZYAISA-N	616.849	8.382	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1ccc(Cl)c(Cl)c1	1809009	HKDRLKSKLVKWTE-UVHMKAGCSA-N	561.292	6.246	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1	2542818	FOEKKATXSCCAPB-XODNFHPESA-N	579.234	5.463	50	50	KKGA	
COCO[C@H]1C[C@@H]2[C@@H](C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2CCOCc2ccc(OC)cc2)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]12	169833624	KJBYZCXYMOCTSX-VBVCOWPOSA-N	773.216	9.609	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccc([Si](C)(C)O[Si](C)(C)c3ccc(C(=O)Nc4ccc(OCC)cc4)cc3)cc2)cc1	195813073	ZSUROUJILNJAQH-UHFFFAOYSA-N	612.875	6.530	50	50	KKGA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](C(=O)O)N2	245325137	CNUOJWXPQWZPJF-LCNXJBBKSA-N	530.046	5.360	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccc3ccccc13)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	252427899	JNMUAUICUSPDBY-WFDYCHIHSA-N	562.047	7.703	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CI)[C@@H]3CC[C@@]21C	257356035	FIOAEFCJGZJUPW-RJBPHWKSSA-N	512.560	7.804	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1	2543760	CZQPPCPPQJNFRE-BIZUNTBRSA-N	528.992	6.301	50	50	KKGA	
BrCc1ccc(-c2cccc(-c3ccc(CBr)cc3)c2I)cc1	3122066	VBFMTBZZWQIRQX-UHFFFAOYSA-N	542.052	7.415	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209430	GBNZUEQHLXBLPZ-UVHMKAGCSA-N	539.953	5.220	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(-n4c(C)ccc4C)cc3)cc2OC)cc1	4231380	ONAKEQQSCJACRS-QNKGDIEWSA-N	539.632	6.265	50	50	KKGA	
C/C(=N\NC(=O)c1cc(-c2ccccc2C)nc2ccccc12)c1ccc(NC(=O)c2ccc(Br)o2)cc1	8455905	FQUYZFJIYBLGKA-ALQBTCKLSA-N	567.443	6.972	50	50	KKGA	
CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3s2)cc1	12614387	OYECEISGWNXCMO-HIXSDJFHSA-N	504.659	8.172	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c3ccc(OC(=O)c4ccc(OC)cc4)c(OC)c3)cc2OC)cc1	150564103	GASBVKHLGQYZKH-RFCNWNEUSA-N	752.821	6.491	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)c1	2531341	NENJGENGHZYIAW-FJEPWZHXSA-N	520.372	5.763	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cc3ccccc3cc2O)cc1	2544391	BXVOSQRIGCZHCJ-OCSSWDANSA-N	547.405	6.080	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCCC)cc3)c(OC)c2)cc1	4230205	PPADNXAZURRQPB-RUMWWMSVSA-N	548.636	5.801	50	50	KKGA	
ICP(I)(c1ccccc1)(c1ccccc1)c1ccccc1	32098703	SUTJQTDRKIEZRO-UHFFFAOYSA-N	530.127	5.259	50	50	KKGA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)(Br)CBr	97950238	IUQZYIHDJFHVLV-UHFFFAOYSA-N	634.797	7.242	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)cc1	100608547	UDPKTDICTZGNBE-NDZAJKAJSA-N	544.681	5.040	50	50	KKGA	
Cc1cccnc1CNc1cccc2c1[C@@]1(CC2)CCc2cccc(P(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c21	198939438	XDNYVKUMWMLBJV-OIVUAWODSA-N	749.080	12.129	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1OC	714778	KBBFDKHKXLBPKU-VWLOTQADSA-N	514.651	5.457	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4232339	KNECDSXMMKNVKC-DPNNOFEESA-N	626.518	6.484	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4335736	MYWCDHZYBOCEOE-GOJREDGKSA-N	570.601	6.321	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OCC)c1	102283826	BMGUCEXGWMKLQV-QNKGDIEWSA-N	558.119	6.445	50	50	KKGA	
O=C1OC(=O)[C@@H]2[C@@H]3CCc4ccc(Br)cc4C3=C3c4cc(Br)ccc4CC[C@H]3[C@@H]12	104312785	UHPWIMGYLOOUOC-AHWCRGGASA-N	514.213	5.577	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccc(Cl)cc1)N2	150646317	LQZJYWUXBWEHRM-JLCWPGJYSA-N	649.552	8.293	50	50	KKGA	
Cc1cc(Br)c(Cl)cc1NC(=O)CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239247993	XVCLCVIGELIOOK-ZLCFEWDTSA-N	639.610	5.688	50	50	KKGA	
CC(=NNC(=O)CSc1nnc(CNc2ccc(C)cc2)n1-c1ccccc1)c1ccc2ccccc2c1	245239083	FDCVOPXXMXLFQU-UHFFFAOYSA-N	520.662	5.974	50	50	KKGA	
N#CC(C#N)=C1C=C2C=C(NCCSSCCNC3=CC4=CC(=C(C#N)C#N)CC[C@@H]4CC3)CC[C@@H]2CC1	685944265	ALTMQLLLXSXGIJ-SZPZYZBQSA-N	540.762	6.263	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Br)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	1772492790	ZODHPXNJFNZLJV-LAKLGIIFSA-N	597.722	9.946	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1cccc(OCc2ccccc2)c1	1874189	XYQFRLZQGXUPMR-BIZUNTBRSA-N	554.075	6.409	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)nnc2-c2ccccc2)cc1	2327369	YFQFMVFVNQNLQF-RWPZCVJISA-N	526.449	5.882	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4260682	BBYYXAUGYKHYSC-XMDHKWJTSA-N	559.018	6.064	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2OC)cc1	4282066	DEBIYUXQPKRVQY-LYIFJOSZSA-N	517.365	5.147	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4282259	YTJDIPFZSLWWKH-SVMUSQEWSA-N	517.379	5.739	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4282572	QBUGGKPCJNFRAK-LQCVWJHPSA-N	543.417	6.253	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4283162	LXVLYXUXEKWSPJ-LALXJTNGSA-N	669.517	7.540	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3Cl)cc2)cc1	4335778	KLMPJYNNODOMNO-MUFRIFMGSA-N	528.392	5.480	50	50	KKGA	
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4354239	OWHBHFPODOTRKD-FDAWAROLSA-N	533.028	5.070	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccccc1	4360498	QLQBUGVSRCWICO-FDAWAROLSA-N	514.965	5.911	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)[C@H]2c1cc(CN2CCOCC2)cs1	12402304	TUHPXFPOAAELQW-DEOSSOPVSA-N	509.075	5.175	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(OC)cc2)c1	102282346	ITHLVFMTPZSDEH-NJZRLIGZSA-N	509.647	5.402	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl	2542907	IQLYJBNUWWPFMK-AMVVHIIESA-N	540.790	6.108	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4209735	JYOIWPXQIYUTSM-HCXDNJAASA-N	561.874	7.388	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	4232135	RPTBHYOORGNFDT-BIZUNTBRSA-N	636.524	5.940	50	50	KKGA	
O=C(N/N=C/c1cccc(Oc2ccccc2)c1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4282884	ZBCDDMAYKJKRPI-UXHLAJHPSA-N	512.953	5.473	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1	4287411	GWMGRVDOOGBJKO-OEZLLYBRSA-N	559.844	6.028	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1	4302839	UTXGZOHBPBTYSF-ZMOBYHMNSA-N	566.235	5.901	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)/C=C/c1ccccc1	4335606	XFMYFNAZCNGHKT-ADIYVMCFSA-N	550.611	5.811	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1	4335708	BNOQIEXZHTWZKK-ROPCREHHSA-N	602.257	7.503	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4347200	WPNQYWBYQOYNBE-ODNPBWNPSA-N	613.453	7.114	50	50	KKGA	
Cc1cc(=O)oc2c(C)c(OC(=O)[C@H](C)NC(=O)OCc3ccccc3)c(C[C@@H](Br)CBr)cc12	100703360	JNBJRIMLKDJQLH-QFBILLFUSA-N	595.284	5.331	50	50	KKGA	
Cc1ccc(S/C(Cl)=C(/NC(=O)c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	102300228	VYXMEALYJPKXCN-YJKCNMNRSA-O	565.098	7.877	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)cc1OC	102317603	HNQXKLBGBAYBJM-REXWNJDRSA-N	574.633	6.661	50	50	KKGA	
CC(C)[C@@H](/N=C(\O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	207664782	USMYACISHVPTHK-OIDHKYIRSA-N	766.808	5.950	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(I)c1	1148273	FFCCWLGVICYGQM-OAQYLSRUSA-N	567.210	5.992	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2544415	PTJDABIJJCQODH-IIHBXENTSA-N	589.262	6.553	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]n1	2687511	BOVPDHGBYVFHFU-UVHMKAGCSA-N	525.790	5.541	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(C)c(C)c2)cc1OC	4302410	PQGZXZAAKVKTKY-KBVAKVRCSA-N	512.562	5.222	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)sc2c1CC[C@@H](C)C2	4303042	OPGBIERKWQXYDM-MUUPNBPSSA-N	642.528	5.129	50	50	KKGA	
Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4303147	DATXBMLBTBLCRY-ATZGPIRCSA-N	640.501	5.169	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)cc1	4327277	WTZTUGYREWPAQF-UZWMFBFFSA-N	510.590	6.075	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4347293	VANVEAKORONFJJ-YANBLFITSA-N	576.263	7.590	50	50	KKGA	
COc1ccc(OC)c(-c2cc(C(=O)N/N=C(\C)c3ccc(NC(=O)C4CCCC4)cc3)c3ccccc3n2)c1	8455938	XTYUIYPWAAGOIX-JEPNHJGPSA-N	536.632	6.202	50	50	KKGA	
CC(C)(C)C(=O)Oc1cc(CBr)cc2cc(CBr)cc(OC(=O)C(C)(C)C)c12	101094172	OUVSYIDRWFFNLW-UHFFFAOYSA-N	514.254	6.533	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	102284084	BFGNDGMQKNEBPI-OCSSWDANSA-N	564.908	6.029	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	102295356	SPUAPIRMZDCQAJ-RUMWWMSVSA-N	501.627	5.766	50	50	KKGA	
COc1ccc(C=NNC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1CSc1nc2ccccc2o1	252679638	PMRBQJBBNGNZCL-IIBYNOLFSA-N	504.439	6.170	50	50	KKGA	
Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C(\C#N)C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F	1875389332	KRCDUKQGOOJDLL-KPKJPENVSA-N	566.811	7.436	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530609	RVXAKUUWCZHQME-AMVVHIIESA-N	572.242	6.657	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1	2531253	QXJHIYRLUMZDEM-FJEPWZHXSA-N	536.371	5.463	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2543736	SMNVBXFJXQTRGK-FJEPWZHXSA-N	536.371	5.463	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2584846	SXBGMENPDRMTIO-MHDJOFBISA-N	583.855	7.218	50	50	KKGA	
COc1cc(/C=N/NC(=O)Cc2cccc3ccccc23)ccc1OC(=O)c1sc2ccccc2c1Cl	4209779	BVHGVHLZMBSJJR-KBVAKVRCSA-N	529.017	6.629	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	4283386	OEYAORFNBHXDPW-PGYFOQMFSA-N	515.009	6.416	50	50	KKGA	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	4335738	UDEAOTHDSQTXAL-OEZLLYBRSA-N	517.925	5.538	50	50	KKGA	
S=C(SSC(=S)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1	5760464	WITDFSFZHZYQHB-UHFFFAOYSA-N	544.836	8.342	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1	8456133	VNAAXGXMJDZRSM-IQGLISFBSA-N	576.292	6.305	50	50	KKGA	
O=P(c1ccccc1)(c1ccccc1)c1ccc2ccccc2c1-c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12	195816530	YWXXETUGBNOVBK-UHFFFAOYSA-N	638.687	9.058	50	50	KKGA	
COC(=O)c1c(N2C(N)=C(C#N)[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2	2188845	SFDOKIZOXIWNTF-QFIPXVFZSA-N	532.622	5.263	50	50	KKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)c1	2520123	HWXMJDCYTVCDMV-QLQYKETESA-N	558.682	7.079	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	2900433	FGNVNPXVWOUKPN-LGJNPRDNSA-N	509.927	5.455	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)C(=O)Nc1ccc(Cl)cc1	4259342	XQTBATUOPHBYNG-UVHMKAGCSA-N	512.374	5.516	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)c1	4292471	JPWGRXPQLGLQEP-ZXAKHJNPSA-N	531.406	6.048	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(OC)cc3)ccc3ccccc23)sc2c1CC[C@@H](C)C2	4295990	HGLRGVLUGNVIGR-YWYBQLPVSA-N	613.692	5.519	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCCC)cc2)cc1	102290531	MQRPKRZBDXZFFK-MHTZHOPKSA-N	522.730	8.236	50	50	KKGA	
COc1cc(Br)cc(/C=N/NC(=O)[C@H](C)Sc2nnc(CNc3ccc(I)cc3)n2-c2ccccc2)c1O	150391699	DPAJBZNRSCTEPI-ZNIRGWDNSA-N	707.392	5.592	50	50	KKGA	
Cn1/c(=N/NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2cc(OCC(=O)NNC(=O)Nc3ccc(Cl)c(Cl)c3)ccc21	150415456	XABZXNWEMQFHJS-BCJTWVECSA-N	643.340	5.723	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)c2cccc(Br)c2)N1	786540	RRNSSXVSDIPARL-XMMPIXPASA-N	534.435	5.993	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc(Br)ccc2OC)ccc1OC(=O)c1ccc(Cl)cc1	2506266	CXNDKHBIGPFUKA-LGJNPRDNSA-N	517.763	5.103	50	50	KKGA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2543185	JSWMFZRWKLHMGH-NZEOBHLKSA-N	507.373	6.283	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4229889	MDZIUMFWMQCBOA-STBIYBPSSA-N	507.011	6.717	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2OCC)cc1	4287122	QWPACQXKRILWDW-ZTLXJKOPSA-N	525.001	5.664	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1	4295772	GRTUTUZXCJSCHJ-BIZUNTBRSA-N	531.008	6.420	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)cc1	4329741	KNLSZWCEWSPSTG-OGLMXYFKSA-N	525.399	5.376	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCC)cc3)c(OCC)c2)c(OC)c1	4335848	KCYPTGPROHXLKF-UZWMFBFFSA-N	546.620	5.360	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1cccc(C(F)(F)F)c1)c1cc(O)cc(O)c1	13321587	DWKAJTLISSTIFD-LUOAPIJWSA-N	509.278	5.222	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	102316520	QJPGGOHISCGIKN-STKMKYKTSA-N	542.120	6.827	50	50	KKGA	
CC(C)(c1cc(Br)c(OC[C@H](Br)CBr)c(Br)c1)c1cc(Br)c(OC[C@@H](Br)CBr)c(Br)c1	150338854	LXIZRZRTWSDLKK-OKILXGFUSA-N	943.621	10.137	50	50	KKGA	in-vitro
CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)[C@H](C(=O)C(C)(C)C)n3nnc4cc(C(=O)Nc5ccc(NNC=O)cc5)ccc43)c2)c(C(C)(C)CC)c1	150391399	RVUGMPHAPFWGTI-RWYGWLOXSA-N	865.476	9.378	50	50	KKGA	
CCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc5ccccc45)ccc32)cc1OC	1775975307	HAXSDQCLHCFGAJ-GDLZYMKVSA-N	506.558	6.075	50	50	KKGA	
CCOC(=O)c1nn(-c2ccccc2)cc1/C=N/NC(=O)c1scc2c1NC(=O)C2(c1ccccc1)c1ccccc1	1776006576	XWBVRXHUIAYLRY-DPNNOFEESA-N	575.650	5.161	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	667668	ZTDIZNRKNRVPBK-RBTNQOKQSA-N	506.562	5.610	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc4ccccc34)n2-c2ccccc2)cc1	2284511	AVGKFTWPPRUDFS-UZWMFBFFSA-N	519.674	6.627	50	50	KKGA	
Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2530164	ZYGQWIUQFNNHAT-FJEPWZHXSA-N	570.454	5.103	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2565181	WECLEDONSXOWGI-LQKURTRISA-N	503.352	5.351	50	50	KKGA	
Cc1nnc(SCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)n1-c1ccccc1	4210498	UVADOVSVMQXZSI-WKULSOCRSA-N	562.076	5.905	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4327064	DGVMTYYECVPBTF-OISBRLEKSA-N	577.862	6.906	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1	4329954	YXYCMSVUDIVUKV-OEZLLYBRSA-N	559.844	6.028	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	4366454	CUDWNACGFDZDOY-IXORVSQSSA-N	548.764	5.081	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2cc([N+](=O)[O-])ccc2Cl)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	12360538	NSSJDRHALXQORC-RUZDIDTESA-N	514.925	5.782	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	13205200	NEGOPGSGJPGHQG-RPPGKUMJSA-N	514.394	5.542	50	50	KKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC(C)=O)c(OC)c3)[nH]n2)cc1	102300510	MCPFCZYKCVBLMJ-NDZAJKAJSA-N	536.629	5.522	50	50	KKGA	
O=S(=O)(c1cc(Br)c(OC[C@H](Br)CBr)c(Br)c1)c1cc(Br)c(OC[C@@H](Br)CBr)c(Br)c1	150341666	CWZVMVIHYSYLSI-AOOOYVTPSA-N	965.605	8.644	50	50	KKGA	
O=C(CCCCCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O)N/N=C/c1cc(Br)cc(Br)c1O	150564173	IJHIQZYLKZYYMR-HZUVFDMRSA-N	754.112	6.869	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3cccc(Cl)c3c2Cl)cc1)c1sc2cc(Cl)cc(Cl)c2c1Cl	150656591	DTLLQDLJGPEZJI-VNTWQREPSA-N	628.773	9.366	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	169745827	DAZIGOPASNJPCJ-GNECSJIWSA-N	787.990	7.753	50	50	KKGA	in-vitro
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)[C@H](Br)C[C@@]3(C)[C@@H]21	257348550	GXFFJSAUBRBFMJ-LMRMJEDLSA-N	537.623	7.838	50	50	KKGA	
CCOC(=O)c1c(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccc(C)c(Cl)c3)c2C)sc2c1CCCC2	2293966	LPHWORMMADMCAE-DEDYPNTBSA-N	522.070	6.719	50	50	KKGA	
COc1cccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)c1	2530166	QUQUSICGJPCWKO-VTNSRFBWSA-N	563.393	6.204	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccccc1I	4210421	CAOQVVYABPUZFL-LGJNPRDNSA-N	560.800	6.142	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4259881	ZOIBBEGEJUUSQU-VTNSRFBWSA-N	605.876	6.023	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	4261304	BGJSZWLHXLLLIG-UUFHXRGCSA-N	595.877	6.791	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1	4283044	HKTFNFWWALMPCA-CLQLBINOSA-N	515.393	5.837	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4355130	QEJAYHKXPGZZJT-SSVJFZKPSA-N	501.366	5.529	50	50	KKGA	
c1ccc(SSc2ccccc2NCn2nnc3ccccc32)c(NCn2nnc3ccccc32)c1	15769908	KUVAXSQNKWJIIJ-UHFFFAOYSA-N	510.652	6.115	50	50	KKGA	
O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1	150342355	VCKABDIWJPCYCY-HPNXWYHWSA-N	631.486	8.506	50	50	KKGA	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC[C@@H](C)SSC)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	1777699102	YCOIJPSIDUQDNN-BOLDBKQGSA-N	812.448	5.694	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(F)(F)F)n2-c2ccccc2)cc1OC	1904930	YASKHEVKIUDFSZ-FJEPWZHXSA-N	541.555	5.213	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cccc(Cl)c2Cl)ccc1OC(=O)c1cccc(Br)c1	2521991	UNOSFXJZGMDKFM-KKMKTNMSSA-N	552.208	5.513	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccccc4)cc3)cc2OCC)cc1	4347236	SVDNMTNNCZXHIN-QNKGDIEWSA-N	538.600	6.046	50	50	KKGA	
CCOC(=O)CN1N=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)C1(c1ccccc1)c1ccccc1	101010565	MLADSOMCQPGXPP-UHFFFAOYSA-N	597.719	7.143	50	50	KKGA	
O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1	169731035	AXMSEDAJMGFTLR-ZAQUEYBZSA-N	690.764	6.674	50	50	KKGA	
CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3C=N[C@@H]4C(=O)NC(NC(=O)COc5ccc(C(C)(C)C)cc5)=N[C@H]43)[C@H](OC(=O)COc3ccc(C(C)(C)C)cc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1	197366596	FYWQQKYFOAURRE-DUSNDBRXSA-N	908.255	6.973	50	50	KKGA	
COc1ccc(Cl)cc1NC(=O)CSC1=C(C#N)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2OC)=C(C)N1	1177243	AVJDIIOZKDLZNM-MUUNZHRXSA-N	575.090	6.064	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)c1	2531508	QYHKGYMKWGOPHF-KCSSXMTESA-N	573.443	6.085	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1ccc(Br)cc1	2543965	ZEMSITFOSLPWRJ-AMVVHIIESA-N	585.241	6.217	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1OC	4292507	POOCWTJEVRKTIL-LYIFJOSZSA-N	561.816	5.257	50	50	KKGA	
Cc1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(SSc2oc(C)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)o1	97976861	MDUCIXSJLJBCSM-UHFFFAOYSA-N	750.866	8.318	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(O)C(=O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)[C@H](OC(=O)c1ccccc1)C2	169833417	CTAPKPAHTOVIKI-ALSDZEGDSA-N	528.806	6.939	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(=O)CI)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C	257349284	MZAQLTZIAVJPPY-WNHJNXMWSA-N	554.597	8.064	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@@H](C)C2=C(P(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2)c1	1857777459	HSEFWCAVBKWKQC-VWLOTQADSA-N	792.625	12.388	50	50	KKGA	
CCOc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c1O	2328786	WPUPNSGMXLSUGY-RWPZCVJISA-N	522.030	5.243	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	2519981	HUMDMHDSNPHHCV-NVBQYMCLSA-N	535.811	6.182	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)c1cc2ccccc2cc1O	2552573	HIBBDWQCVBXNJR-CCVNUDIWSA-N	523.770	5.944	50	50	KKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4283365	AOKSPUKOOCVSDZ-MWBNBJEGSA-N	605.474	7.084	50	50	KKGA	
CCCCCn1nc(C)c(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)c1C	102300170	QOLVWHMXZBJNCN-UXHLAJHPSA-N	561.712	5.197	50	50	KKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2sc3cc(OC)ccc3c2Cl)cc1	102307176	MVAIQCFQLQNBAI-OGLMXYFKSA-N	501.048	6.983	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc(Br)cc1)N2	229850195	ZOQLLVCOPXRYKP-VBZRGDGWSA-N	557.897	7.599	50	50	KKGA	
CCCCCCCC(=O)N/N=C1/CC[C@H]2C[C@H](OC(=O)c3ccccc3)C[C@H]1/C2=N\NC(=O)CCCCCCC	245238458	PJTFIWCSJCSZJI-DEYGGWKLSA-N	552.760	6.697	50	50	KKGA	
N#CC1=CN2[C@H](C(=O)c3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H](C(=C(C#N)C#N)c3ccccc3)[C@H]2C=C1	245328707	WPNWFDHBIAIXKW-KWBMWPQYSA-N	557.451	6.563	50	50	KKGA	
CCCCCCCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3cccc4ccccc34)cc2)cc1	253470627	RWDOQBNSBWVGDO-JGRMKTMXSA-N	508.662	7.922	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2530654	NISWXGKLDNHRAN-ZKJHFGPLSA-N	536.209	5.893	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2OC)cc1	2553081	ATHMIIIIHDIILI-JVWAILMASA-N	511.372	5.230	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(OC)c1	4209600	CPXABTXOOJLIFQ-CAFFOWHZSA-N	591.900	7.397	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1	4295847	UYHWAMSULPSVPX-MHDJOFBISA-N	655.288	6.283	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1c(Cl)cccc1Cl	13239772	IPJSWXLVNVVTPX-KKMKTNMSSA-N	503.842	6.287	50	50	KKGA	
N#C/C(=C\c1ccc(I)cc1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1	100371646	MFSUNJCVCQUOJY-GZTJUZNOSA-N	532.362	6.738	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	102317031	DTKFSGMVEXWHFJ-SMTCOIIISA-N	556.791	9.771	50	50	KKGA	
CO[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)O1	169819973	QTSNTDZYXRDZMS-XMCFPTSRSA-N	628.885	8.049	50	50	KKGA	
N#CC1=C(SCC(=O)c2ccccc2)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	229941240	JXMXTBYBCBUSNL-SGIRGMQISA-N	563.022	6.190	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1OC	1867345	WDEAPBYPVDDASZ-UXHLAJHPSA-N	529.666	5.491	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CSCc2cccc(Br)c2)ccc1OCc1cccc(Cl)c1	2929318	FKZZFEXXLVVKGU-CCVNUDIWSA-N	547.902	6.464	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2OCC)cc1	4287317	LPPPMHSOKLQGMQ-SVMUSQEWSA-N	510.974	5.274	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Oc3ccccc3)Oc3ccccc3)cc2OC)cc1	4292839	MPWNIJBHWUWYAF-RUMWWMSVSA-N	540.572	5.247	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4327258	IZFBOCUUXWLTFZ-QJTZLFFHSA-N	593.463	6.718	50	50	KKGA	
COc1ccc(/C=C(\C#N)C(=O)N[C@H](C)c2ccccc2)cc1COc1c(F)c(F)c(F)c(F)c1F	20551265	GOHOVXQAMHPJQH-NGWPFTMJSA-N	502.439	5.754	50	50	KKGA	
O=C(CCCCCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S)NNC(=O)COc1ccc(Cl)cc1Cl	150400831	WKHQMIXWJCJKIK-JMIUGGIZSA-N	621.395	6.288	50	50	KKGA	
CC(C)[Si](O[C@H]1C=C(C2(O)CCCC2)OC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C	169834003	QVPHCTZOKXAQFI-IZZNHLLZSA-N	512.924	8.327	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1CSc1nc(C(F)F)cc(C)c1C#N	230141527	YYIHHGCOFDCDPX-KVSWJAHQSA-N	511.510	5.172	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H](CCI)[C@](C)(CCI)[C@@H]3CC[C@@]12C	257349021	KXOSGSAMSSIDCR-OELDBEDKSA-N	626.489	9.574	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccc(C(C)(C)C)s3)C3=C2CCCC3=O)sc2c1CCCCC2	2188856	UZZLIIKYHGRYFS-XMMPIXPASA-N	549.762	6.857	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OC(=O)/C=C/c1ccccc1	2543697	PNOHRZJCLVMECV-BVQBTMBCSA-N	541.003	6.310	50	50	KKGA	
O=C(N/N=C/c1cc(O)c(Br)cc1Br)[C@@H]1CC1(c1ccccc1)c1ccccc1	3001446	AUWXQRFWKIVDFJ-NEOOYVHHSA-N	514.217	5.374	50	50	KKGA	
COc1cc(C(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc(OC)c1OC	4229670	SDYKIECBNIHLKS-CCVNUDIWSA-N	524.982	5.564	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4230287	BPAJVUDVDVBSLB-QKRUMUEYSA-N	543.417	6.139	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4282248	ASPPDUUKLJKWRE-KPGMTVGESA-N	542.016	5.807	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)sc2c1CCCC2	4296209	KODNJMYLFUJKRW-ATZGPIRCSA-N	604.084	5.918	50	50	KKGA	
CCCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)N/N=C/c2ccc(OCCCC)cc2)cc1	25577832	BUUROHCRJOORBH-QBRCKEFASA-N	522.690	5.985	50	50	KKGA	
C=CCOc1c(Br)cc(/C=N/NC(=O)c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	150366047	IHRVUDWGAZUXTD-JEPNHJGPSA-N	683.024	7.144	50	50	KKGA	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	196059401	VIQGGYZFTMULIY-LVMQTPCQSA-N	647.146	10.753	50	50	KKGA	
O=C(O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Cl)cc1)N2	229844111	NCAUWHCQRGJPCQ-ASDZUOGYSA-N	515.418	6.985	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Cl)CCCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	409414404	UYCWFCMOPJKMKJ-KDSMZAJDSA-N	533.281	10.416	50	50	KKGA	
CC[C@@H]1CCC=C(C)[C@@](O)(c2ccccc2)[C@@H]2C[C@H]3[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1	1501069208	KVYDBGDEUCBFTP-RAENGWKASA-N	564.883	8.181	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc1COc1ccc(F)cc1F	994569	GRKAMCITKMVKGY-AREMUKBSSA-N	500.505	5.265	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/C(Br)=C/c3ccccc3)n2-c2ccccc2)cc1	1893292	FXRQJRILIPDTBJ-RESBPLJYSA-N	574.548	6.862	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)cc1OCc1ccccc1	2387621	FTNZDWMOIZSYHH-FMFFXOCNSA-N	563.683	6.073	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	2521768	CIOQBRRMIYQTHN-OKCVXOCRSA-N	536.419	5.724	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	2532010	ZWIKGNMBNVTGNF-VPUKRXIYSA-N	539.202	5.400	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OCc1ccc(Cl)cc1	2543815	DUORBIAIYUIJSL-KCSSXMTESA-N	598.508	6.536	50	50	KKGA	
Cc1ccc(-c2cc(C(=O)NNC(=O)c3c(-c4ccccc4)noc3C)c3cc(Br)ccc3n2)cc1C	2805943	QSCAVYJYWUABGV-UHFFFAOYSA-N	555.432	6.319	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](CC)Oc3ccc(Cl)cc3Cl)cc2)cc1	4259144	RPMRZJKVNHRWLK-UJEJHLKSSA-N	529.420	6.309	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2c3ccccc3cc3ccccc23)cc1	4259927	SHOGUKFRMNJXAY-BIZUNTBRSA-N	500.558	5.643	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2	4282402	VOLRUIFTBDVRHN-KCSSXMTESA-N	516.557	5.611	50	50	KKGA	
CCCSc1oc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	97949594	OZQZHNWERUWHPX-UHFFFAOYSA-N	515.038	7.117	50	50	KKGA	
O=C(/C=C/C=C\c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)o1)c1ccc(Br)cc1	102314244	PPGXKIRDZFASDR-VGQLWJRTSA-N	578.466	7.989	50	50	KKGA	
C[C@@H]([C]1[CH][CH][CH][C]1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)P(C1CCCCC1)C1CCCCC1	169731013	YAJCAHUMJJLCSE-NRFANRHFSA-N	745.589	12.463	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccccc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	239121302	JRTFKKBQPBWHEV-LEZVGZISSA-N	575.517	8.518	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccccc1I)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	150352715	NKQJYOYMHCFIKU-QURJCNORSA-N	817.228	6.685	50	50	KKGA	
COCO[C@H]1C(=O)[C@H](O)C[C@@H]([C@]2(OCc3ccccc3)CO[C@@H](c3ccccc3)O[C@H]2CCO[Si](C)(C)C(C)(C)C)/C=C2\CC[C@H]1C2(C)C	257355849	CYIHVNULJUKQHV-WOGPJWPNSA-N	694.982	7.770	50	50	KKGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CSc1nc2ccccc2n1Cc1ccccc1Cl	1306666	CEAITNBSLRVVPD-CCVNUDIWSA-N	525.030	5.006	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc(OC)c1OC(C)=O	1884103	FEBYIPIZGYEPKZ-FJEPWZHXSA-N	580.066	5.081	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4326941	RKNIKXJAONGRRQ-NLOAMEEBSA-N	613.497	7.862	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(C(C)C)cc3)cc2OC)cc1	4329858	GQHFKPDKLOGVKK-UXHLAJHPSA-N	504.583	5.356	50	50	KKGA	
C/C(=N\NC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12)c1ccc(NC(=O)c2cccc(F)c2)cc1	8455901	LEYLTLWXSFSHPT-SEBMTOOBSA-N	530.603	7.064	50	50	KKGA	
CN1C(=O)[C@@]2(C(C#N)=C(n3cccc3)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)c2ccccc21	12416858	TUFNBLDJNGWVHT-MUUNZHRXSA-N	514.507	5.641	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1	102272932	UKZFESVAAHJXBY-NDZAJKAJSA-N	521.485	7.592	50	50	KKGA	
COCO[C@H]1C(=O)[C@@H](C)[C@@H]([C@@]2([C@@H](CC=O)OCc3ccc(OC)cc3)COC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)CC[C@H]1C2(C)C	169837670	ASKRSBOCESMMCN-NQLXEINCSA-N	706.990	6.463	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(SC)cc3)nnc2-c2ccccc2)cc1	2327058	JKYDMLDKUCHCCK-WPWMEQJKSA-N	503.653	5.297	50	50	KKGA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCBr	95671291	TWWJQNJBBMHHAO-UHFFFAOYSA-N	527.012	6.781	50	50	KKGA	in-vitro
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1	102285631	WWUHNKSWBUAHKC-YQCHCMBFSA-N	543.192	9.249	50	50	KKGA	
Cc1cccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)[C@H](C(=O)c3cccs3)[C@@](O)(C(F)(F)F)N2)c1C	169685065	BWIPWNRVJASVKW-CLCZQPDDSA-N	606.091	6.562	50	50	KKGA	
O=C(N[C@H](c1ccccc1)[C@H](NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1	195891196	GAVLUHWIRDNCEW-CDKYPKJRSA-N	788.868	8.845	50	50	KKGA	
CCc1cc(Br)ccc1NC(=O)CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	245242298	YSUAFJDLKNMOOC-YUEHCAIXSA-N	619.192	5.288	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)c1	2531436	XLFDYAGTBUHDMR-PPOKSSTKSA-N	530.580	6.302	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4335776	AAOHUBGXQHYPMT-OMUPBXIWSA-N	607.888	6.818	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1	4347422	VCDZRVMPBSBWCQ-MUFRIFMGSA-N	528.392	5.480	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1cccc(Br)c1	4354329	VJMOBGLUDSZMRC-XMDHKWJTSA-N	603.469	6.174	50	50	KKGA	
C=CCN1C(=O)[C@@]2(C(C#N)=C(n3cccc3)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)c2ccccc21	12363536	WUTUGQZMNCASTE-SSEXGKCCSA-N	506.993	5.832	50	50	KKGA	
c1ccc([P+](CCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	43967765	DDKINMHTJWQSMW-UHFFFAOYSA-N	608.746	8.535	50	50	KKGA	
COc1cccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1	100668180	GXUGNQGNMCZPEK-LQKURTRISA-N	526.449	5.882	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OCC)c1	102282132	WDLAWQRFBUYGAZ-JGRMKTMXSA-N	551.728	6.572	50	50	KKGA	
C/C(=N\NC(=O)CSCc1ccc(Cl)cc1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2	227013857	VUTDLRKCYNPWSG-UFBWFYRJSA-N	502.083	6.940	50	50	KKGA	
COc1ccc(C(C)=NNC(=O)CSc2nnc(Cn3nnc4ccccc43)n2-c2ccc(Cl)cc2Cl)c(OC)c1	245239211	GMQVRJZKTCUPMT-UHFFFAOYSA-N	611.515	5.017	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1	4258860	WFSYOVDDZHWBQE-WMMCOQJOSA-N	531.406	6.048	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(-c4ccccc4)cc3)cc2OC)cc1	4327227	BTLXPBAAMQAOFG-UZWMFBFFSA-N	524.573	5.509	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2C)cc1	102280555	IDRVYRLIIVUADF-GZZLJNBRSA-N	521.702	6.482	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C\c3cc(I)cc(I)c3O)nc3sc4c(c3c2=O)CCCC4)cc1	150451076	BBGGTRCLXSIEIP-ULPWCQAASA-N	756.429	5.792	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccccc2C(F)(F)F)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	245257206	XBFKGFKBDWLJOF-WRALFONMSA-N	646.034	6.964	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2542523	LLAVVRKAKIKTSD-FDAWAROLSA-N	559.416	5.776	50	50	KKGA	
CCc1ccc(OCc2cc([C@H]3C(C#N)=C(N)N(c4cccc(C(F)(F)F)c4)C4=C3C(=O)CCC4)ccc2OC)cc1	2754611	AXWWAINUXFRMNV-PMERELPUSA-N	573.615	7.160	50	50	KKGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)c1	4282672	LVVFTOAIURABQW-FABQOPTDSA-N	611.079	6.423	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(Cl)cc2)N1	8892264	VHYWRWBHSFTZHI-XMMPIXPASA-N	506.052	6.352	50	50	KKGA	
CC(=O)Oc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1	100613520	KPOITZCXBBSZMS-OGLMXYFKSA-N	564.465	5.255	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)cc2)ccc2ccccc12	102271928	QCTGBNZOJHMYBD-AWSUPERCSA-N	502.655	7.439	50	50	KKGA	
CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	205328770	USMYACISHVPTHK-GPOMZPHUSA-N	766.808	5.746	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	245326398	JUUAYDGPGAMICQ-VUGKQVTMSA-N	620.514	8.426	50	50	KKGA	
Cc1ccc(OCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4260140	RKNIEVXPWLWCEG-FMFFXOCNSA-N	516.601	5.956	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4296163	GZYWFYUTQZDWHH-NXYZXBHKSA-N	546.215	5.348	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccccc2)N1	8399187	NLTSUYZQUJKEJO-SANMLTNESA-N	515.038	6.047	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@@H](O)c1ccc([N+](=O)[O-])cc1	17654104	PXKHGMGELZGJQE-NOZRDPDXSA-N	561.547	6.941	50	50	KKGA	biogenic,in-vitro
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)N1	59735263	VELZLMQHQFRJKP-RUZDIDTESA-N	545.646	5.671	50	50	KKGA	
O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1ccc(Cl)cc1Cl	100856989	WBMNJNQNAGDCNU-SFQUDFHCSA-N	528.508	5.278	50	50	KKGA	
C/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1c(C)n(C)n(-c2ccccc2)c1=O	102310730	XZAFCGXQWMFJMG-OCOZRVBESA-N	504.594	5.752	50	50	KKGA	
C(=C/c1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(N2CCOCC2)o1)\c1ccccc1	102311173	GENVWZSTTDRSBX-QURGRASLSA-N	517.589	5.301	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1cccc(F)c1)/C(=C\c1cccs1)NC(=O)c1ccccc1	150352707	AWNISFMLTOFHNJ-NLAWBRAHSA-N	671.342	6.553	50	50	KKGA	
Clc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(SSc3oc(-c4ccc(Cl)cc4)nc3[P+](c3ccccc3)(c3ccccc3)c3ccccc3)o2)cc1	169712607	UMWFQXVISVZHOJ-UHFFFAOYSA-N	943.898	12.342	50	50	KKGA	
COCCOCO[C@@H]1[C@H]2CC[C@@](/C=C\OCC[Si](C)(C)C)(C2(C)C)[C@@]1(O)/C=C\[C@@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1	216552493	ZYCADIYCJOVAOT-KVPAVVFRSA-N	977.438	11.381	50	50	KKGA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239274797	ARVQVDZJCBAPMF-KHCREIHQSA-N	581.345	5.587	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1ccc(Cl)cc1Cl	1146855	IGNLTLUOSQIZFE-NRFANRHFSA-N	550.236	6.158	50	50	KKGA	
COc1cc(C(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)cc(OC)c1OC	2532321	WZDRDLMRBGYHSR-OKCVXOCRSA-N	518.953	5.502	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc(OC)c1OC	2597489	YNRFNXXKMYSMSJ-FDAWAROLSA-N	559.692	5.500	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4229699	GMBCJLASOMMDMI-LYIFJOSZSA-N	557.853	6.454	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1	4261165	GMTHNJSXPVSOBK-UHXINZHVSA-N	507.384	5.621	50	50	KKGA	
O=C(CCCCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccccc1)N/N=C/c1ccccc1OC(=O)c1ccccc1	4527852	ZGLKGDMNTKFKPW-QNNNQOJKSA-N	604.663	5.676	50	50	KKGA	
CCCCCCCCCCCCCCCCn1c(SC[C@H](O)CCl)nc2c1c(=O)[nH]c(=O)n2C	100686606	XARAVKILJRJMII-HXUWFJFHSA-N	515.164	5.596	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2Cl)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	150394585	LKIUCAPSVHJULQ-BBBXUDCZSA-N	656.095	5.853	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)[C@@H](CCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]12	169807076	NHRPBEHSGBYFQF-UQJYGFKOSA-N	529.801	8.197	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](C)Br)CC[C@]4(C)[C@@H]3CC[C@]12C	253499192	CZPMLPQARRFNQN-LZVINIFMSA-N	537.692	9.728	50	50	KKGA	biogenic
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@H]4C[C@@](C)(C(=O)Cl)CC[C@]4(C)CC[C@]23C)C1(C)C	1500978128	GYSQKEQBYGVGJC-HHGGCAHTSA-N	517.194	8.485	50	50	KKGA	
COc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3)=C2C#N)cc1OCc1ccccc1	1265990	ZAISNWIRVPLYFD-QFIPXVFZSA-N	578.488	5.747	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc1OC	2553059	KINVETURABWPLU-XICOUIIWSA-N	560.606	6.272	50	50	KKGA	
CC(C)c1ccc(N(CC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)S(=O)(=O)c2ccccc2)cc1	2870229	YORPBEYLMBJVJA-MZJWZYIUSA-N	520.438	5.168	50	50	KKGA	
C[Si](C)(CCCCCCCCCCC(=O)O)O[Si](C)(C)CCCCCCCCCCC(=O)O	195817717	YQKRGWLIRPNNHG-UHFFFAOYSA-N	502.885	8.604	50	50	KKGA	
O=C(CC(=O)c1cccc(NC(=O)C[C@H](/C=C/C=C\CCCCCCCCCCCCCCCC[C@@H]2CC(=O)OC2=O)C(=O)O)c1)Nc1ccccc1	216227955	PHQNIGWHORASIQ-UVOXWUNSSA-N	728.927	9.371	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@H](C)Oc1ccc(Cl)cc1	2391617	FQKCMNHPCKRCHT-JZNDDVEWSA-N	515.791	5.548	50	50	KKGA	
CCSc1ccsc1[C@@H]1C(C#N)=C(N)N(c2cc(C(F)(F)F)ccc2Cl)C2=C1C(=O)CCC2	2895294	IHWDQNGJXKGDDZ-LJQANCHMSA-N	510.006	6.837	50	50	KKGA	
COc1cc(-c2n[nH]c3c2[C@@H](c2ccc(OCc4ccccc4F)cc2)C(C#N)=C(N)O3)cc(OC)c1OC	3672391	ICSGPCKBXDNSMA-DEOSSOPVSA-N	528.540	5.039	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccn(Cc2ccc(Cl)cc2Cl)n1	4209750	JAJZLARQUHXVQH-XAZZYMPDSA-N	583.884	7.089	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4261018	BOXSRYRSHQVKGN-VTNSRFBWSA-N	575.408	5.554	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1OC	4329565	KCSMJAFMGVAAQZ-QLQYKETESA-N	622.678	5.228	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)cc1OC	4329713	IVIMQYVINXXBIZ-WCMJOSRZSA-N	545.979	5.127	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2OC)cc1	4330503	KSZWYUYWASQHCT-OJPXDDBDSA-N	510.974	5.274	50	50	KKGA	
COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(N4CCCCC4)cc3)c3ccccc3n2)c(OC)c1	8450865	ARRKMQMDCFWWAD-QNKGDIEWSA-N	508.622	6.063	50	50	KKGA	
CCc1ccc2c(Cl)c(C(=O)N/N=C(\C)c3cccc(NC(=O)c4ccccc4Cl)c3)sc2c1	8456059	ZJFKLEDCFVAPFS-FJEPWZHXSA-N	510.446	7.177	50	50	KKGA	
Cc1ccc(C2=NN(c3ccc(/C=N/NC(=O)c4ccccc4[N+](=O)[O-])cc3)[C@@H](c3ccc(Cl)cc3)C2)cc1	100136059	XSQSMPFLAWOBLI-RWGCQLDOSA-N	538.007	6.676	50	50	KKGA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCSSc1ccccn1)OC(=O)CCCCCCC/C=C\CCCCCCCC	198358883	PUXJIHAEFPSWCL-BVVJDWBDSA-N	941.332	13.992	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccc(Br)cc1)N2	229850199	ZOQLLVCOPXRYKP-MZGZKICPSA-N	557.897	7.599	50	50	KKGA	
C=CCn1c(CNc2ccc(C)cc2)nnc1S[C@@H](C)C(=O)NN=C(C)c1ccc(Br)cc1	245239393	INZBLDRXMNTSMB-SFHVURJKSA-N	527.492	5.168	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)c2ccccc2)C[C@@H]1C[C@H]3Br	257349134	LRUCATHKPYDWOQ-ROHCNTRQSA-N	571.684	9.707	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	2321899	NZKYOUUESAANCG-LGJNPRDNSA-N	527.393	5.392	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	2531299	HJDJXFOGWJIHRM-QXUDOOCXSA-N	598.080	6.586	50	50	KKGA	
O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2544115	IVUUOTGYYKEERU-HIWRWHBISA-N	554.817	5.899	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OCC)c2)c(OC)c1	4303041	RAKLCFLBZFQSBP-OCSSWDANSA-N	522.985	5.224	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(-c4ccccc4)cc3)cc2OCC)cc1	4330185	XFSNEMLWTDZTML-QNKGDIEWSA-N	538.600	5.899	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)cc2)cc1OC	4354349	JHDNHECNEJBNIY-OKCVXOCRSA-N	563.404	5.368	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OCC)c2)cc1	4354588	NOHDIBNMFNLOAX-NDZAJKAJSA-N	520.582	5.021	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccccc4I)cc3)cc2)cc1	4360570	CUXNUGCSISLDAS-FDAWAROLSA-N	590.417	6.162	50	50	KKGA	
OC[C@@H](I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681680	WNOHMWCTVWXSJC-VKHMYHEASA-N	604.038	6.182	50	50	KKGA	
C/C=C/[C@@]1(O)[C@H](OCOC)[C@H]2CC[C@@]1(/C=C/[C@]1(OCc3ccccc3)CO[C@@H](c3ccccc3)O[C@H]1CCO[Si](C)(C)C(C)(C)C)C2(C)C	169835156	MJYVUNSDGXBQPB-VWABLOKDSA-N	693.010	8.757	50	50	KKGA	
CO[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)O1	254624314	QTSNTDZYXRDZMS-QFBHKPDYSA-N	628.885	8.049	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](I)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	257349867	RYGBTBAZCTXERG-IESWZAOTSA-N	514.576	7.882	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2I)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530577	XWWZZWXLSHDUOX-RPPGKUMJSA-N	569.182	5.590	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc3ccccc23)cc1	2543225	RWAIBHRLFODHEE-FDAWAROLSA-N	561.432	6.139	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	102280665	DZJQUDMBVXGLPS-NJZRLIGZSA-N	563.964	8.473	50	50	KKGA	
C[C@@H](CCC(=O)N/N=C\c1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	118916518	NSYXTAJIOOWVSE-YBZTUNLHSA-N	533.757	6.025	50	50	KKGA	
Cc1ccc(COc2c(Br)cc(/C=C(\C#N)c3nn(-c4ccccc4)c(/N=C/c4cc(Br)c(OCc5ccc(C)cc5)c(Br)c4)c3C#N)cc2Br)cc1	150386872	YRZFEYCLXZNQLH-FAKMSKFRSA-N	955.343	12.384	50	50	KKGA	
Br[C@H]1C[C@@H](Br)c2c1c1c(c3c2[C@@H](Br)C[C@H]3Br)[C@@H](Br)C[C@H]1Br	153021048	AQGDCXRHIJHQNU-OVNJMVFWSA-N	671.685	8.514	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(Cl)Cl)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@H]1C2	252512506	RLXPMEFDXSZYBY-OLXWYBBESA-N	522.494	6.246	50	50	KKGA	biogenic
O=C(Oc1ccccc1/C=N/NC(=O)c1cc(Br)ccc1OCc1ccccc1)c1ccc(Cl)cc1	2506317	NZNBDMXMXPSVNP-KBVAKVRCSA-N	563.835	6.665	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Br)cc3)cc2OC)cc1	2544361	KTLSKSBIIJMPBG-JVWAILMASA-N	511.372	5.230	50	50	KKGA	
O=C(Cc1ccccc1)N[C@@H](C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100855337	IMBLXWBLEGEMTM-UUWRZZSWSA-O	514.585	5.548	50	50	KKGA	
Br[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	381091831	WXYNLXPSTFTJJC-XCXNYGCMSA-N	603.553	7.079	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2544232	DJIMSAVNWSEYRL-IBBHUPRXSA-N	564.823	5.355	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Br)cc3)cc2OC)cc1	4259115	LWTOBANNMIMTAE-DPNNOFEESA-N	645.466	5.027	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4282246	NUAWDWHTOPVVEX-STBIYBPSSA-N	507.011	6.717	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCC(=O)N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1	4527823	XHHSRRSHNMYBNV-DNJOOXRZSA-N	622.722	6.023	50	50	KKGA	
Cc1c(Cl)cccc1N1C(N)=C(C#N)[C@H](c2cc(CN3CCOCC3)cs2)C2=C1CC(C)(C)CC2=O	12372458	UDTSSUOPMADMEY-RUZDIDTESA-N	523.102	5.483	50	50	KKGA	
C[C@H]1CN(c2oc(-c3ccc(Cl)cc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](C)O1	33353130	YHCNGLADAVKKSW-DQEYMECFSA-N	554.050	6.228	50	50	KKGA	
O=C(c1ccccc1)[C@@](O)(C[C@H](c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	101011066	FTGQPZXMPBKYTM-NPTUGSORSA-N	577.684	7.883	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	102280397	GHGBLYGTYSHEOL-STKMKYKTSA-N	528.137	7.186	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2[C@H]2O[C@@H]2[C@]2(C)[C@H]3C[C@@H]3O[C@@]4(OC[C@H](C)C[C@@H]4Br)[C@@H](C)[C@@H]32)C1	257348769	IRGXIYGEVPSGHA-JHMIYIPDSA-N	551.562	5.725	50	50	KKGA	
C[C@@H]([C@@H]1CCC[C@H]1P(c1cccc2ccccc12)c1cccc2ccccc12)P(C(C)(C)C)C(C)(C)C	261361418	OOAXYFJPTQXWPN-TYNHYDCYSA-N	526.685	10.062	50	50	KKGA	
COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)N3CC[C@]4(C)[C@@H](Br)[C@@H]4C3)ccc2Cl)cc1	2325846833	RJTQJFLERWYPGN-WSHBGFIESA-N	603.966	5.990	50	50	KKGA	
O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2544248	MSQIYIMPVSPDLR-HIWRWHBISA-N	554.817	5.899	50	50	KKGA	
O=C(NNC(=S)Nc1cc(Cl)ccc1Cl)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)F	2793251	AQWMWCRZTPWZEC-RDJZCZTQSA-N	511.385	5.184	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1	4230331	CXBPRTOCVQVZQY-UHXINZHVSA-N	505.368	5.397	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Br)cc3)cc2)cc1	4259246	ZOPLKJQYMOBASZ-XICOUIIWSA-N	657.521	6.188	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4259877	PMKZFLRVJILWGT-VTNSRFBWSA-N	564.063	5.833	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4261143	UNFPGNIXMNPPQF-VFLNYLIXSA-N	570.852	5.417	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OCc1ccccc1	4372604	WWFHXTAEDNTTKY-SBUWOATQSA-N	510.590	5.771	50	50	KKGA	
Fc1ccc(-c2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(C3CC3)nc3ccccc23)cc1	100029521	ADLMIQVATRRPED-UHFFFAOYSA-N	538.626	8.412	50	50	KKGA	in-vitro
CCOc1cc(/C=N/NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1	150348512	YYKJNHBAFKZKQF-FABQOPTDSA-N	646.980	6.970	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)ccc1OC(=O)c1cccc(Br)c1	150353393	FCCGTWWATNTIRB-IPBVOBEMSA-N	720.006	6.494	50	50	KKGA	
O=C1/C(=C\c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(N3CCCCC3)o2)SC(=S)N1Cc1ccccc1	198005441	WKAHJMMQVBFERU-HMZBKAONSA-N	646.798	6.686	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H](Br)[C@H](Br)[C@]4(C)[C@H]3CC[C@@]12C	257350742	ZUDMAHKBJVVHNY-PRHUOYBISA-N	530.473	9.245	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc(OC)c1OC	1830380	QLMFQMQCDURBOR-FDAWAROLSA-N	559.692	5.500	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1	2341219	LIGCAXXOKQUOKB-VUTHCHCSSA-N	514.655	5.032	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530604	SQJAWEMODQHZMK-RWUXAASISA-N	537.399	6.292	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2530628	KAEHJEHSNZKVAV-NZEOBHLKSA-N	551.824	6.393	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)c(OC)c1	2543017	GGGROWLAICGVCD-WKULSOCRSA-N	513.377	5.479	50	50	KKGA	
O=C(NCc1ccccc1)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	100472608	NIDWLOLHCSDPBS-MUGXBBEHSA-O	541.611	5.568	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	102316178	QMBUCGWPRRBBJD-OCSSWDANSA-N	568.438	5.777	50	50	KKGA	
CCOC(=O)c1nn(-c2ccccc2)/c(=N/c2ccccc2SSc2ccccc2/N=c2\sc(C(=O)OCC)nn2-c2ccccc2)s1	150427332	NGCZWVKFEDIZDW-SGRXOXICSA-N	712.904	7.799	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)n2-c2ccccc2)cc(OC)c1OC	150430811	BWJMGLBBKDLJHE-VFLNYLIXSA-N	677.375	5.433	50	50	KKGA	
CCCCCCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1	239165027	NIRMOMHGUKKFAF-ZOGCLFRTSA-N	569.334	6.015	50	50	KKGA	
Cl[C@H]1[C@H]2C(=C3C4c5ccccc5C(c5ccccc54)[C@H]3[C@H]1Cl)C1c3ccccc3C2c2ccccc21	254594415	ROMQYQPAGGVZCU-ZWNDWJDWSA-N	503.472	8.326	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc4ccccc34)n2-c2ccc(Cl)cc2)cc1	1769986	QXWMRTLMYQLNQF-OCSSWDANSA-N	528.037	5.992	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)cc1OC	2585036	BGYXNIHJDYBPER-KKMKTNMSSA-N	552.208	5.756	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)cc1	4258864	BFGNCYYIONLKLT-HPNXWYHWSA-N	600.631	5.799	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4259178	HYDXQQDHDHZKDO-ODIUUIGESA-N	587.470	6.473	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCCC)cc3)cc2OC)cc1	4260353	AOUZGTSYITWCCR-TWKHWXDSSA-N	504.583	5.646	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4283183	MIKBKZMYVUNZPV-YWAAYVSTSA-N	549.026	7.297	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)cc2OC)cc1	4329991	SIIQCSGFHPRIIW-WKULSOCRSA-N	544.391	5.099	50	50	KKGA	
O=P(c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1	98175125	ATTVYRDSOVWELU-UHFFFAOYSA-N	570.565	6.758	50	50	KKGA	in-vitro
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(Br)cc2)N1	1234794	YCJYCMQAKVLYIX-DEOSSOPVSA-N	550.503	6.461	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	2520130	XZEIGKKMRMKKOR-RQXXSLPSSA-N	578.672	7.314	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(Br)cc2)cc1	2530317	QRFUKHQBAUDWLW-MUFRIFMGSA-N	533.378	5.359	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4282200	NFDFGBUWZRMSSS-SVMUSQEWSA-N	517.379	5.739	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1	4282244	HATLGBZLYVACLD-XICOUIIWSA-N	602.651	5.288	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl	4292611	GEJCXHLCPIECIW-MHDJOFBISA-N	604.273	7.454	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cccc(Cl)c3Cl)cc2OCC)cc1	4327131	BOWIFIPBCNTDNX-WKULSOCRSA-N	531.392	5.539	50	50	KKGA	
CCCCSC(SCCCC)=C(NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100855429	DDCWTPZAOQRQBI-UHFFFAOYSA-O	584.811	8.604	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CCCNCCN)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170157428	KHYRGQGGJMEVTP-UHFFFAOYSA-N	917.661	7.295	50	50	KKGA	
Cc1ccc(NCc2nnc(S[C@H](C)C(=O)NN=Cc3ccccc3OCc3cccc(Br)c3)n2-c2ccccc2)cc1	245253920	SSHDVIWRDSHGJW-XMMPIXPASA-N	655.622	7.160	50	50	KKGA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](Br)C(=O)[C@@]12C	257357148	MHOABUMAFPMXIQ-KRLINBPYSA-N	525.524	5.719	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nnc2-c2ccccc2)cc1	1880066	MANBVISZGCPNLT-HNSNBQBZSA-N	555.748	6.786	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)cc3Cl)cc2OC)cc1	2531496	PWXIIVRBYFSZDP-RWPZCVJISA-N	501.366	5.774	50	50	KKGA	
COc1ccc(/C(C)=N\NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C2CCCCC2)cc1OC	16712177	RMXGBBSTNMSZMH-USHMODERSA-N	507.660	5.408	50	50	KKGA	
CCCCN(CCCC)CN1C(=O)C(=NNC(=O)CSc2nc3ccccc3s2)c2ccccc21	252679446	MQQVJSNIGYVLCO-UHFFFAOYSA-N	509.701	5.115	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OP(=O)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C	254848417	IBWCMFBZOKGJGP-IVGOYSJBSA-N	586.841	10.342	50	50	KKGA	
CC(C=NNC(=O)[C@H](NC(=O)c1ccccc1)c1nnc(O)c2ccccc12)=Cc1ccc(C(C)C)cc1	2049286388	NKPMPRDLDNFBDW-HHHXNRCGSA-N	507.594	5.135	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)ccc1OCc1ccccc1	2389025	XREWJDAVLACTGG-ALQBTCKLSA-N	598.128	6.726	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530485	PWPLXTFYPGIKFR-ZMOBYHMNSA-N	521.784	5.792	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1Cl	2532169	DTWBSLTXTVWLMZ-KCSSXMTESA-N	555.974	5.176	50	50	KKGA	
C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	2544377	XKBCXYDOSCYGJF-JUCPORTRSA-N	502.310	5.038	50	50	KKGA	
O=c1c2cc(Br)ccc2n(C[C@H](Br)CBr)c2ccc(Br)cc12	4551944	SHUDKVXGHDMXOB-LLVKDONJSA-N	552.886	5.838	50	50	KKGA	
C[C@H]([c-]1cccc1P(c1cccc2ccccc12)c1cccc2ccccc12)P(C(C)(C)C)C(C)(C)C	206532620	LZFGVELASXOCIN-RUZDIDTESA-N	521.645	9.610	50	50	KKGA	
O=C(O[C@H](CCCl)C(=O)c1ccc(Cl)cc1)c1ccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1	239235849	WVFPBCISKAFBSS-UUSJWDGRSA-N	564.465	6.451	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1	2334355	BLYZFTQMAJHZNS-LQKURTRISA-N	506.031	5.537	50	50	KKGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1	2593616	PJFADCZDLXFYMZ-FDAWAROLSA-N	559.692	5.500	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/c1c[nH]c2ccc(Br)cc12	2934383	AGWVUFYELSMKCE-RWPZCVJISA-N	531.439	5.421	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4230066	CQWXRALIPIVRRD-FADJLKOXSA-N	542.639	6.376	50	50	KKGA	
CCCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCCC	4527882	NXZPBGLNIFCRSC-YMQWWVFYSA-N	666.455	7.120	50	50	KKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(C)cc1)c1ccc(Br)cc1	5350823	JRZUVKBFFQFRRV-MTDXEUNCSA-N	507.457	5.788	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccc1Br	13208754	RXKOCCNUCROKIT-LGJNPRDNSA-N	513.848	5.743	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C\c1ccccc1OC(=O)c1sc2ccccc2c1Cl	25623366	XHFNTLHKGSYPAS-MWLSYYOVSA-N	504.995	6.032	50	50	KKGA	
Cc1ccc(C)c(NC(=O)CC/C(=N\NC(=O)c2c(O)ccc3ccccc23)[C@H](C)C(=O)c2ccc(O)cc2)c1	102300107	DARIHMOCHDYXKU-GDZHHEIJSA-N	537.616	5.892	50	50	KKGA	
Cc1ccc(OCc2nnc(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1	102309280	MIKPMEXUEDDCRY-CCVNUDIWSA-N	526.449	5.704	50	50	KKGA	
CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)[C@@H]2C1	144682962	RJCWBNBKOKFWNY-IDPLTSGASA-N	554.722	6.730	50	50	KKGA	investigational
C=C(O[C@@H](C)[C@H](C)O[Si](C)(C)C)c1ccc2ccc(C(=C)O[C@H](C)[C@H](C)O[Si](C)(C)C)cc2c1	257357275	MZJUGGQKHQRENX-LRSLUSHPSA-N	500.828	8.071	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1cccc(Cl)c1	1119437	JBPGRARVRSBUGA-QFIPXVFZSA-N	529.818	5.895	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)ccc1OC(=O)c1ccccc1	4282601	KCYOHWAKGSCPAW-KCSSXMTESA-N	615.440	5.018	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)ccc1OC(=O)c1sc2ccccc2c1Cl	4282839	SZWPKEZWXFEELO-VFLNYLIXSA-N	556.427	5.833	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)CSc1nc2ccccc2n1Cc1ccccc1	13208765	OUWZRQNAHVGZDQ-VULFUBBASA-N	509.429	5.098	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4ccc(C)cc4)cc3)sc2c1	25584160	QTOGVXREHLUDLH-CCVNUDIWSA-N	508.983	5.620	50	50	KKGA	
Br[C@H]1CC[C@@H](Br)[C@@H](Br)CC[C@@H](Br)[C@@H](Br)CC[C@H]1Br	49776248	DEIGXXQKDWULML-KUDAMMAASA-N	641.700	6.922	50	50	KKGA	biogenic,in-vitro
COC(=O)c1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)[C@H]1c1ccco1	59736092	UBUKGSAOLKUWMD-SANMLTNESA-N	542.617	5.081	50	50	KKGA	
O=C(N/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCCCC1)c1ccccc1	104208283	HDNZZFPIQIYVOU-GKPLWNPISA-O	519.605	5.264	50	50	KKGA	
CCCCCCCOC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	239174473	QBPLFEYVFBVKKU-YRXWBPOGSA-N	529.269	5.240	50	50	KKGA	
COC(=O)[C@@]1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)/C(=N\NC(N)=O)C1	253487941	UEHPPJREDWXIJQ-LBMOWUIXSA-N	581.798	6.447	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc32)ccc1OCc1ccccc1	1775976737	UJQLTIGODIHQQL-PMERELPUSA-N	572.614	5.789	50	50	KKGA	
O=C(Cc1ccccc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	2531117	ZHVQRUWYTFEDQK-KCSSXMTESA-N	547.394	6.125	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2544031	GCNUMTKHSODAKU-VFLNYLIXSA-N	548.810	5.662	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)cc1	4287465	YHUAKXUTEIYBEJ-QCFMCPCVSA-N	560.606	6.392	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)sc2c1CC[C@@H](C)C2	4360266	QUWDNHSWBFCFQA-BPDRYHAWSA-N	568.051	5.011	50	50	KKGA	
CC[C@H](O)CCC/C=C(\C)[C@]1(c2ccccc2)O[C@]12C[C@H]1[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H]3O[C@@H]3[C@H]1[C@@H]2CCO	257358118	RTXWAHFRLKKVBW-NFAJWRRMSA-N	596.925	7.371	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)cc1COCC(F)(F)C(F)F	2110444	BJRFILLFYAVAEP-PTEHHBOZSA-N	555.572	6.496	50	50	KKGA	
CCCc1ccc(OCC(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1	4210334	RFIGAYQJNMYMDE-MUFRIFMGSA-N	507.011	6.256	50	50	KKGA	
C[C@H](Oc1ccccc1Br)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210648	MYTCAPUMKXJURQ-AYLNWMBDSA-N	557.853	6.454	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1	4260990	MZIKMPUAFADXFT-ALQBTCKLSA-N	560.589	5.328	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1ccccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4283010	YUIYGWOXIPVSFB-VTNSRFBWSA-N	650.327	6.132	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)sc2c1CC[C@@H](C)C2	4295831	LZKIUWUKJQUEAK-FRZBBHAHSA-N	646.947	5.774	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4329967	FGFQNZGZQXYKSX-NZEOBHLKSA-N	507.373	6.283	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@@H](O)c1ccc([N+](=O)[O-])cc1	17654107	PXKHGMGELZGJQE-ZCYQVOJMSA-N	561.547	6.941	50	50	KKGA	biogenic,in-vitro
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc(Cl)c2Cl)cc1	102316153	LRMYKZNRCDWQML-KKMKTNMSSA-N	536.209	5.813	50	50	KKGA	
CC(C)[C@@H](/N=C/C1=CCC[C@H](C)[C@@]1(C)CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	169832145	LLPUJPHVQCIQJJ-DNKRPYGXSA-N	690.054	8.853	50	50	KKGA	
COc1ccc(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1	204195624	PSPADXNBRMVELS-XSETXXIFSA-N	619.787	5.432	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)ccc1OC(C)=O	2199364	RGZBOLHPWRTSOR-WKULSOCRSA-N	550.040	5.072	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	2506377	FWTBJZPUWAILCE-WKULSOCRSA-N	537.797	6.004	50	50	KKGA	
O=C(NNC(=S)Nc1cc(Cl)ccc1Cl)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)F	2793250	AQWMWCRZTPWZEC-WBVHZDCISA-N	511.385	5.184	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc(Br)cc(Br)c2N)ccc1OCc1ccccc1	4231464	HKEDRPJYGTYVPB-RPPGKUMJSA-N	533.220	5.145	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3cccc4ccccc34)cc2)cc1	4258594	PPTDPJPNAFHKJF-BVHMBLIXSA-N	510.590	6.156	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2[N+](=O)[O-])ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	8445677	ZEJSOUXNOHFLOH-VTNSRFBWSA-N	606.632	5.974	50	50	KKGA	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(=O)OCC)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	195890312	JYUVYDXFZCBMDX-LVMQTPCQSA-N	661.129	10.545	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccc(Cl)cc1Cl	1820596	GZGPXFIZUVJTQU-UVHMKAGCSA-N	516.841	6.137	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc(OC)c1OC	2389030	SAFXAHBKVCAMEG-WKULSOCRSA-N	552.056	5.164	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccc(Cl)c(Cl)c1	2543282	YJUOQSSQGQCIDO-VVEOGCPPSA-N	532.210	7.437	50	50	KKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)c1	2569219	XUTQKCPRZIWEQT-IPPBACCNSA-N	543.845	6.283	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4232345	BDHVIQWSKJDRJE-RDRPBHBLSA-N	578.444	5.233	50	50	KKGA	
O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1	150401679	COFYODXRFUTJEH-KWDZRDSVSA-N	637.324	5.676	50	50	KKGA	
O=C(CCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1	150643482	VSMUSTAEKIMXCB-RIVOPQIESA-N	776.570	9.091	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(F)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	245325710	HPZGEMYPFDZCEL-DNQXJSMESA-N	593.507	8.657	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[C@@H](C)I)CC[C@]4(C)[C@H]3CC[C@]12C	1857524900	RPNZXKGKNPDEGJ-DNKNIDSMSA-N	582.651	9.153	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(C)cc3)NC(C)=C2C(=O)Nc2ccccc2)ccc1O	1112944	UOQSPWQZFKFJTO-MUUNZHRXSA-N	540.645	5.416	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1cc([N+](=O)[O-])ccc1Cl	2304401	RGPVIWFPDVQUJQ-LGJNPRDNSA-N	527.393	5.392	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	2332386	GOVDTJGFCXZKJK-ODCIPOBUSA-N	514.441	5.288	50	50	KKGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	2519933	VJFPXILFDNQNLV-BIZUNTBRSA-N	547.571	5.556	50	50	KKGA	
O=C(COc1ccccc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	2531113	LLUVPIMIGZAJDM-VTNSRFBWSA-N	563.393	5.961	50	50	KKGA	
CC(C)(C)c1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)C[C@H](c2ccccc2)C3)s1	2597426	VCBUFNCUSVWXSG-CLYVBNDRSA-N	548.539	8.051	50	50	KKGA	
Cc1ccc(C(=O)[C@H](Br)[C@H](c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1	3123133	XECWJKVVNZJOPN-LEWJYISDSA-N	526.224	5.938	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1	4261043	AQGSRJPWLFOLEV-HNSNBQBZSA-N	615.484	5.768	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4283618	YEJBEKQCTRWZSN-ZSNJKBEMSA-N	619.501	7.304	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)CSc1nc2ccccc2n1Cc1ccc(C)cc1	51075624	ZIMZEXBKFJIBDM-MZJWZYIUSA-N	523.456	5.407	50	50	KKGA	
CCCCCCCCCC[C@@H](Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)Cl	101022795	UNFLHJPIISBRTL-SSEXGKCCSA-N	557.152	8.142	50	50	KKGA	
O=C(Nc1ccc(Cl)cc1)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	102945869	SKGHOOXMHBIXBB-WGPBWIAQSA-O	562.029	6.544	50	50	KKGA	
COc1ccccc1C(=O)N/N=C/c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(/C=N/NC(=O)c4ccccc4OC)cc3)c([N+](=O)[O-])c2)cc1	150349140	IJMXODKBLCADLC-YGLZRDFESA-N	715.675	5.578	50	50	KKGA	
O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)c1ccc(-c2ccccc2)cc1	150401722	PETLOKXHNUUKMQ-IASGGVSYSA-N	637.324	5.676	50	50	KKGA	
CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)[C@H](Br)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C	257349775	RBYRHDBWVSOLNG-CAYRNMBASA-N	597.587	5.650	50	50	KKGA	
CCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)cc1OC	1775976479	NDUOXMFQEURHQY-SANMLTNESA-N	561.059	7.098	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)C[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525144	VKBCMZKYIQGGGT-WIVOISQXSA-N	644.617	10.635	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C2CCCC3=O)sc2c1CCCC2	2188787	VGVAJAKTLCUYKS-JOCHJYFZSA-N	518.595	5.017	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cc3ccccc3cc2O)cc1	2531897	OTZGJSHINKRFSE-MUFRIFMGSA-N	533.378	5.690	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(C(C)C)cc2)cc1	2543970	VVVYPANWIYUAHF-RWPZCVJISA-N	525.399	5.329	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	4209997	WQEPDHMKDBVRAM-VFLNYLIXSA-N	570.852	5.417	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4229649	POOPHFUFEQEKAG-NNSKLCRTSA-N	529.017	6.845	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4230133	KBQUAYGFMUTAIW-SBUWOATQSA-N	508.574	5.711	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](CC)Oc3ccc(Cl)cc3Cl)cc2OC)cc1	4230179	PJTJCIXXJMOEMR-GZOLSELCSA-N	573.473	6.708	50	50	KKGA	
O=C(NNC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1	4552055	UGAQWEGHJASWNN-UHFFFAOYSA-N	602.738	7.484	50	50	KKGA	
N#CC1=C(N)N(c2sc3c(c2C#N)C2CCN3CC2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(C(F)(F)F)cc1	14944682	RVWBUQXHNXEMLO-OAQYLSRUSA-N	521.568	5.641	50	50	KKGA	
N#C/C(=C\c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1)c1nn(-c2ccccc2)c(N)c1C#N	29492354	WTMXQQMFXBZRIM-XIEYBQDHSA-N	529.604	5.758	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1	102283178	RXBREAWMAPAPSL-XICOUIIWSA-N	592.652	5.219	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1c2ccccc2cc2ccccc12	2199201	WGOLMDQUTCRKFW-HNSNBQBZSA-N	548.071	7.137	50	50	KKGA	
CCCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1	2266082	PZEKXBNCSVRUIE-STBIYBPSSA-N	520.058	5.927	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(F)(F)F)n2-c2ccccc2)cc1	2328597	PPEIKEYNQFNFNC-VTNSRFBWSA-N	537.611	6.493	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cccc(Br)c2)ccc1OC(=O)c1cccc(Br)c1	2521124	BAUZXJXJTHPKAX-DHRITJCHSA-N	532.188	5.203	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(CC)cc2)cc1	2531622	JESWIUHHXBUEDA-LQKURTRISA-N	525.399	5.159	50	50	KKGA	
O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c2ccccc2cc2ccccc12	2576443	SXMSSMRYBYXDPB-JFLMPSFJSA-N	500.674	6.379	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)sc2c1CC[C@@H](C)C2	4283202	ITTADMMELRBWER-WTFVSFMFSA-N	653.713	5.577	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	4283440	PDMIMHSBPODVOK-KCSSXMTESA-N	531.008	6.036	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4302716	IREWLERPWULORQ-VTNSRFBWSA-N	593.861	6.430	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4335713	LGKTXRZMGQNIGD-ABCFECNYSA-N	544.607	6.652	50	50	KKGA	
Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1	9374949	PHOZZBKSDBTVCJ-KBVAKVRCSA-N	525.012	5.876	50	50	KKGA	
N#C/C(=C\c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1	20457127	VJUACCQLITXEQJ-OQLLNIDSSA-N	505.279	6.777	50	50	KKGA	
CC[C@@H]1CC/C=C(\C)[C@@](O)(c2ccccc2)[C@@H]2C[C@H]3[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1	169834369	KVYDBGDEUCBFTP-GJFSMGILSA-N	564.883	8.181	50	50	KKGA	
COc1ccc([C@]23C[C@@H](c4ccccc4)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)[C@H]3Cl)cc1	252428169	RVOUGWLYLPOOAR-QXIHQKPUSA-N	509.005	6.337	50	50	KKGA	
COc1ccc(COC[C@@H](C)C#C[C@]2(O)C[C@H]3C=C[C@@]2(C)C[C@H]3[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)cc1	257355409	AOLKYJMWBKIKRN-HQKQOVDYSA-N	540.861	7.479	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	2520048	SYVHRLHNXJKEDX-RDRPBHBLSA-N	564.461	5.593	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OCC)c2)cc1	2521779	XFTDTCYLDWDBFK-MUFRIFMGSA-N	515.393	6.164	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1cccc([N+](=O)[O-])c1	2530290	HETZOQPMPJETDX-CCVNUDIWSA-N	508.317	6.038	50	50	KKGA	
O=C(COc1ccccc1Br)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210899	LWVYVSVCEZODMU-UVHMKAGCSA-N	543.826	6.066	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1	4327354	MBUFUWVKSJFTHK-XICOUIIWSA-N	576.653	5.519	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(C#C[C@]1(O)CO[C@@H](c3ccccc3)O[C@@H]1CCO[Si](C)(C)C(C)(C)C)[C@H](O)C2	169835109	JWNMIGIXLSBPHC-HNCRFIRSSA-N	500.752	5.434	50	50	KKGA	
C/C(C=NNC(=O)[C@H](NC(=O)c1ccccc1)c1nnc(O)c2ccccc12)=C\c1ccc(C(C)C)cc1	252679503	NKPMPRDLDNFBDW-LOPOTLBESA-N	507.594	5.135	50	50	KKGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)sc2c1CCCC2	2532193	IDSJIOWDAJMBGQ-ALQBTCKLSA-N	592.633	5.026	50	50	KKGA	
O=C(COc1ccccc1Cl)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2571754	AAMQYXIIXRYZRR-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
CCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCC	4527731	DHLIGCSIALDTEG-GFTXTJKWSA-N	638.401	6.340	50	50	KKGA	
CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2ccc(Cl)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2	5949769	KVWXPJBJWMVVCA-FQEVSTJZSA-N	504.508	7.108	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(F)cc2)N1	8440503	MCJFNIUOVRWXIQ-VWLOTQADSA-N	503.624	6.146	50	50	KKGA	
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2I)c1	25584090	VFAAXYYYIRNXEC-CVKSISIWSA-N	506.347	5.216	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1ccc(Br)cc1	101122375	BOBKKASWDWHSNN-NDZAJKAJSA-N	562.537	6.627	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	102271602	BQUKTDHQYDRIIK-AJBULDERSA-N	514.066	6.046	50	50	KKGA	
CCCCN(CCCC)C[C@@H](/C(C)=N/NC(=O)Cc1ccccc1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	102308936	MNQLFXZDYAYTFH-IGWUQJPRSA-N	581.757	6.884	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)COc2c(C)cccc2C)cc(OC)c1OC	150353358	TWTDBWZQQCZPOH-VVEOGCPPSA-N	650.320	5.603	50	50	KKGA	
CCOC(c1cc(C(C)(C)C)c(O[Si](C)(C)C)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O[Si](C)(C)C)c(C(C)(C)C)c1	169794763	XYJFWGBDBONCPR-UHFFFAOYSA-N	613.088	11.430	50	50	KKGA	
CC(C)Oc1ccc(-c2cc(C(=O)N/N=C/c3cccc(OCc4ccccc4)c3)c3ccccc3n2)cc1	2090068	CLRGWWCMQHNNMY-KEIPNQJHSA-N	515.613	7.032	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2I)c1	2531520	KCVYHEBARKLFFR-LQKURTRISA-N	534.353	5.736	50	50	KKGA	
O=C(COc1ccccc1Cl)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2542892	BUMCQYGUHSMQPL-FDAWAROLSA-N	528.948	5.308	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)cc2)cc1	4231958	GFPAFJLPORYVPE-BIZUNTBRSA-N	614.525	6.175	50	50	KKGA	
Cc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1C	4261237	PATWUZMGDFKDLU-SWCBYWJDSA-N	507.384	5.214	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4282947	VRHULPZZZZOEOF-AXVACJNXSA-N	557.444	6.561	50	50	KKGA	
CCc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4283165	GVZFMGZWTIGCIB-FABQOPTDSA-N	604.446	6.083	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)cc1OC	4283398	CUWAJMQRJKSRSE-BIZUNTBRSA-N	605.441	5.620	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2OC)cc1	4292382	MQIYDWRLQSSTSB-OKWPKLMVSA-N	582.653	6.200	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)c1	4347158	WGLYSHPQXAWSBS-NKZWWHGNSA-N	515.791	5.548	50	50	KKGA	
COc1ccc(/C(C)=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)cc1OC	5352420	IYEYXKYOICDYJH-STBIYBPSSA-N	509.031	5.388	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	102267279	GAGZKWCNPPMXCV-FDAWAROLSA-N	577.479	5.179	50	50	KKGA	
O=C(N[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N/N=C/c1ccc(OCc2ccc3ccccc3c2)cc1)OCc1ccccc1	150353582	AFGQCRQUKYPFSZ-ZLWLFSLUSA-N	854.960	8.850	50	50	KKGA	
COc1ccc(NCc2nnc(S[C@@H](C)C(=O)NN=C(C)c3ccc4ccccc4c3)n2-c2ccccc2)cc1	245240816	TXFNHFRVPYVRMI-QFIPXVFZSA-N	550.688	6.062	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)cc1	2542948	LGZMRXZOFFMXTF-VVEOGCPPSA-N	593.261	5.254	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1	4230157	PSNIMOOWBZJWMY-OGLMXYFKSA-N	509.400	5.540	50	50	KKGA	
CCCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCCC	4527661	RQYPUFZFTRVNHQ-GKTLAHRSSA-N	652.428	6.730	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)ccc1O	4528065	ABZVKRMGYNCODL-LGJNPRDNSA-N	639.231	5.258	50	50	KKGA	
Cc1ccc(COc2ccc(-c3cc(C(=O)N/N=C/c4cc(Br)ccc4O)[nH]n3)cc2)cc1	9375110	MBIBCJHVVJSFCV-MZJWZYIUSA-N	505.372	5.196	50	50	KKGA	
Cc1ccc(NC(=O)CS/C(NC(=O)c2ccccc2)=C(\C#N)[C@H](CC(=O)c2ccccc2)c2ccccc2Cl)cc1Cl	150453282	IBIALBOUHGLZJF-OASANCROSA-N	628.581	8.196	50	50	KKGA	
CC[C@H](O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O)[C@@H]1C[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C=C[C@H]2[C@@H]1CCO	169834378	FIIJEBGLGFLRRV-RJCORUQISA-N	639.123	8.552	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1sc2ccccc2c1Cl	4209933	VVDAJMBRVLNPRV-XODNFHPESA-N	525.438	7.406	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	4231980	XCXOSIWFLVVQGA-QNKGDIEWSA-N	606.100	6.303	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3cccc(C)c3)cc2OC)cc1	4282760	FIQRJADNUWHWIJ-HPNXWYHWSA-N	622.678	5.743	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)c(OC)c1	102281354	NHYIEXMYXAXXHY-JJNGWGCYSA-N	552.756	8.245	50	50	KKGA	
CCCCCCCCCCCc1nnc(SCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)cc2)n1-c1ccccc1	102309661	JKWYVRRJOSLFSX-AVLPFNLUSA-N	625.839	8.111	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CI)CC[C@]4(C)[C@@H]3CC[C@@]12C	257350653	YYROTNSLTVSUFV-GINCOIQFSA-N	554.597	8.375	50	50	KKGA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](Br)C(=O)[C@@]12C	257357146	MHOABUMAFPMXIQ-APQFDWPGSA-N	525.524	5.719	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)n2-c2ccccc2)cc(OC)c1OC	8396270	PHKNAIRUUJPWHX-FDALDRLYSA-N	659.772	6.364	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C(\C)c3cccc4ccccc34)n2-c2ccccc2)cc(OC)c1OC	101123330	SGRYAOWRNJWQGN-UZWMFBFFSA-N	567.671	5.746	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(/C=C/[C@]1(O)CO[C@@H](c3ccccc3)O[C@H]1CCO[Si](C)(C)C(C)(C)C)[C@H](O)C2	169835181	SHBPVCOXIGBEOE-BXHJXGMISA-N	502.768	5.987	50	50	KKGA	
Br[C@@H](c1ccccc1)[C@@H](Br)c1ccccc1[C@@H](Br)[C@H](Br)c1ccccc1	254706197	YSPIMIGNBZAYHT-COPRSSIGSA-N	602.002	8.831	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2584821	PCBLHKHAYYDJSW-IPPBACCNSA-N	509.345	5.844	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(OC)cc1	4302900	WHGXPEZDACKEAL-FMFFXOCNSA-N	554.599	5.421	50	50	KKGA	
CC(/C=C(\NC(=O)c1ccccc1)C(=O)N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)=C\c1ccccc1	12342790	CMKHNFZCLXQGQT-FVFGNCCKSA-N	519.561	5.253	50	50	KKGA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2nc3ccccc3s2)N1	59735653	NRMMXSRJDZMUQV-XMMPIXPASA-N	545.621	5.735	50	50	KKGA	
C/C(=N\NC(=O)c1ccc(C(=O)N/N=C(\C)c2ccc(Br)cc2)cc1)c1ccc(Br)cc1	100381307	SHNGQFWINJIMEN-DPCVLPDWSA-N	556.258	5.520	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	102316654	DQUATJOCXRCXTA-INKHBPHZSA-N	500.683	8.210	50	50	KKGA	
CCOc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl	409251011	SMQJOWQADAZNNT-QREGZJMFSA-N	574.302	7.518	50	50	KKGA	
Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C(\C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	1875389651	WUEIGQFVRFMMGM-KPKJPENVSA-N	533.259	7.071	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530144	RUDDMOBCTFYOBQ-ATZGPIRCSA-N	543.406	7.048	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)c1	2531479	KCZBALUOESQTEP-VTNSRFBWSA-N	536.613	5.268	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(Cl)c(Cl)c3)NC3=C2C(=O)CC(C)(C)C3)cc1	2835465	SEWUQTILGNVPMU-XMMPIXPASA-N	542.488	6.439	50	50	KKGA	
CCOc1ccccc1C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(OC)c1	4209830	GHZGJOMXSDDDHZ-RWPZCVJISA-N	508.983	5.945	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1	4292771	MGXYJPJTJIYCJE-HVMFUDPSSA-N	516.981	6.029	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2OCC)cc1	4327096	PBYNAGBZCCTFFL-YEVVNVGGSA-N	545.419	5.928	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)cc1	102288838	LCUPZWMHMJYBEU-ZONNCAFXSA-N	564.811	9.406	50	50	KKGA	
O=P(c1ccccc1)(c1ccccc1)c1ccc2sc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1	103688215	ZCJJIQHVZCFSGZ-UHFFFAOYSA-N	584.617	7.333	50	50	KKGA	
CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)CCC(C)=O	170009642	NVXCQIGISGANFA-NLFWLLJLSA-N	524.752	5.250	50	50	KKGA	
CC1(C)O[C@H](COCc2ccccc2)[C@H]([C@](O)(CO[Si](C)(C)C(C)(C)C)/C(=C/CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)O1	216527509	OFAMITABXAPFJQ-JZBWPASCSA-N	711.218	9.446	50	50	KKGA	
O=C(c1ccccc1)N1c2ccccc2N2C(=O)[C@H](Cl)[C@@]2(c2ccccc2)C[C@@H]1c1cccc(Cl)c1	221526220	WZLIMKCYPNOKBK-WWDWLDGVSA-N	513.424	6.981	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccc([N+](=O)[O-])cc3)C3=C2CCCC3=O)sc2c1CCCC2	2188786	VGVAJAKTLCUYKS-QFIPXVFZSA-N	518.595	5.017	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1	4258963	XOCURHXNMAYTQY-KCSSXMTESA-N	549.410	6.455	50	50	KKGA	
O=C(NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1Cl	100734352	OOKOXJPENKPVPU-UHFFFAOYSA-O	546.241	7.322	50	50	KKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(N(CC)CC)cc3O)[nH]n2)cc1	102300587	AVLVTPJPBHLRON-MWAVMZGNSA-N	505.663	6.132	50	50	KKGA	
C=C[C@](C)(C[C@@H](OCOCc1ccccc1)[C@@]1(C)C2=C(CC=C2O[Si](C)(C)C)CC[C@H]1C)/C(=C/C)O[Si](C)(C)C	169830396	ZNOVZQTUWMTAFB-FXIMHSOVSA-N	582.974	9.756	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1Cl	13239752	DLDCQNGYKASFPD-KKMKTNMSSA-N	503.842	6.287	50	50	KKGA	
CCS/C(Cl)=C(\NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101126750	QKSDFMWKYJGUNM-ORIPQNMZSA-O	503.027	6.529	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1C	102276593	GMDWJLLMGSNBTO-UZWMFBFFSA-N	572.544	6.464	50	50	KKGA	
Oc1c(P(c2ccccc2)c2ccccc2)cc2ccccc2c1-c1c(O)c(P(c2ccccc2)c2ccccc2)cc2ccccc12	169807245	DEKIKEOGVIPNPK-UHFFFAOYSA-N	654.686	8.588	50	50	KKGA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Oc3ccc(N4C(=O)[C@@H]5[C@H]6C[C@@H]([C@H](Br)[C@@H]6Br)[C@@H]5C4=O)cc3)cc1)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	245225976	CKFDBMWYGMEUSK-YMDFXFEMSA-N	812.147	6.044	50	50	KKGA	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	245231722	JIMUSIJZSKRZJA-UACGISITSA-N	574.884	7.613	50	50	KKGA	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C(Cl)Cl)nc3cc(-c4ccc(F)cc4)nn23)cc1	1857800564	FSCSADUWRNKVFE-UHFFFAOYSA-N	508.406	5.104	50	50	KKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1	2520313	DEGHJHLJVNKVKE-FMFFXOCNSA-N	542.599	5.189	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1OC	2542819	MLCPMVILRSKBHJ-KVSWJAHQSA-N	595.233	5.081	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1cccc(Br)c1	4210065	RNXPMGXGGBJFCA-LGJNPRDNSA-N	513.800	6.300	50	50	KKGA	
COc1cccc(COc2ccccc2/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1	4229757	SIBXDYMBUNXJLB-IPPBACCNSA-N	507.999	5.022	50	50	KKGA	
N#C/C(=C\c1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O)c1nc2ccccc2s1	8590244	ZZAZSURPUQVJDO-FYWRMAATSA-N	501.365	5.923	50	50	KKGA	
BrC(Br)([P+](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	82185379	WVDRQYUQNDESEE-UHFFFAOYSA-N	696.403	8.376	50	50	KKGA	
CCOP(=O)(CCC/C(C)=C/C[C@H]1CC[C@H](C)[C@@](C)(CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC(C)(C)C)C1=O)OCC	169832118	HCKAPAQMXVSCSV-HFKBSVFNSA-N	755.062	10.058	50	50	KKGA	
C=C[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OCc2ccc(OC)cc2)C1=O	169836510	DAGOKXMGHFECGH-MVSFAKPFSA-N	500.711	5.302	50	50	KKGA	
CC(=O)O[C@@H]1[C@@H](O)O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	203679185	AKQMIBOCIKDUBX-YOGXEWEVSA-N	558.788	5.998	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(F)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	252394256	CIRAHYIPODMSEK-JYTHNSPOSA-N	529.977	6.689	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)cc1Cl	2553598	JIMPANUFPVLTAH-KKMKTNMSSA-N	504.757	5.263	50	50	KKGA	
c1ccc(P(=Nc2ccccc2N=P(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	73258350	LPPJVOFEDUXLAC-UHFFFAOYSA-N	628.696	9.305	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(Br)cc3)n2-c2ccccc2)cc1	100342197	QQCFZKRTKFZRAS-WPWMEQJKSA-N	536.455	5.338	50	50	KKGA	
Cc1ccc(NC(=O)/C(NC(=O)c2ccccc2)=C(\c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100470242	SIGOBBBGHRSPTC-OKULSNQLSA-O	617.709	7.726	50	50	KKGA	
CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)cc1	150344221	LCQWJNLJBFTGNA-WOJGMQOQSA-N	695.251	6.327	50	50	KKGA	
C[Si](C)(C)C#Cc1ccc(/C=C(\C#N)c2ccc3ccc(/C(C#N)=C\c4ccc(C#C[Si](C)(C)C)cc4)cc3c2)cc1	169838361	UOSQMNGQQAUSRQ-YEITWXIVSA-N	574.876	9.426	50	50	KKGA	
O=C(O[C@H](CCCl)C(=O)c1ccc(F)cc1)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1	229848250	SQLDJEWGBKYRDB-HVLDEAOBSA-N	548.010	5.936	50	50	KKGA	
C=CCOc1ccc(Br)cc1C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)cc1	2506259	MSKADZANNODBAY-RWPZCVJISA-N	588.252	5.768	50	50	KKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)cc1	2520196	GFZSQPDUDHDYOK-QXUDOOCXSA-N	556.626	5.497	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1OC	2531443	POOCWTJEVRKTIL-AYLNWMBDSA-N	561.816	5.257	50	50	KKGA	
CCn1c(SCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)nnc1-c1ccc(C(C)(C)C)cc1	2532504	DLSRUWNCLIVOKC-ATZGPIRCSA-N	596.584	7.391	50	50	KKGA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2543265	GCAOXOZYAAJOKY-QUQJVCFCSA-N	541.818	6.937	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccccc4)cc3OC(=O)c3ccccc3)cc2)cc1	4232253	FXCQLDLENSZLBE-GOJREDGKSA-N	633.682	5.998	50	50	KKGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)c1	4261338	NIMFYLRNTYXYCG-BKATUZMVSA-N	648.723	6.768	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)sc2c1CC[C@H](C)C2	4293295	WVTQEAVEFXKLFT-AQZIQRNYSA-N	722.603	6.884	50	50	KKGA	
CN(C)c1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	49710691	OMIMGTHJMGNADB-UHFFFAOYSA-N	518.404	6.334	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	102294963	TZNQOAVRYFZOKR-AJBULDERSA-N	558.517	6.156	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1	102295313	CNRAGROYTTUDLS-WEMUVCOSSA-N	501.675	6.027	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1cccc(Br)c1)C(Cc1ccccc1)C(=O)N/N=C/c1ccccc1OCc1cccc(Br)c1	150347381	HGGOMAZXANCBDU-WAJJMWJGSA-N	768.506	7.829	50	50	KKGA	
CCOC(=O)/C(C#N)=C\c1ccc(N[P@@](=O)(/C=C(\Cl)c2ccccc2)/C=C(/Cl)c2ccccc2)cc1	1875363394	YOZBKOHEDWOGML-HWGJYRFKSA-N	537.383	8.321	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1	2530588	PWYOUCYBQKOJRS-WKULSOCRSA-N	513.377	5.479	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl	2531153	GKRWNZWZHRFUSD-LUOAPIJWSA-N	525.175	5.608	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2I)ccc1OC(=O)c1sc2ccccc2c1Cl	4210631	BAKLCILXRXWYCS-UVHMKAGCSA-N	590.826	6.151	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4229947	MUEYGLSTKLSTBD-RUMWWMSVSA-N	549.608	5.624	50	50	KKGA	
CCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1	4293280	IYWCVZMDPUGFKZ-MZJWZYIUSA-N	515.791	5.413	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)cc1	4528061	INVKAADIBDBXNL-VULFUBBASA-N	623.232	5.553	50	50	KKGA	
COc1ccc(NC(=O)/C(C#N)=C\c2cc(OC)c(OCc3ccc(C(=O)O)cc3)cc2Br)cc1	38154891	USQQROAJYDSRCD-ODLFYWEKSA-N	537.366	5.289	50	50	KKGA	
CCCCCC[C@@H](I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100033230	GVWXUPPPAHSALU-MRVPVSSYSA-N	558.160	7.889	50	50	KKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2cccc(OC(=O)c3ccc4c(c3)OCO4)c2)c([N+](=O)[O-])c1	106530459	KJAYEMPTEANZJA-KPGMTVGESA-N	575.618	5.786	50	50	KKGA	
Cc1ccc2cc(/C=C(\C#N)c3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(Cl)nc2c1	106698991	NTVGHBAFMSHCFM-CAOOACKPSA-N	534.822	7.253	50	50	KKGA	
COc1cc(/C=N/NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1	150363863	PKWSFBWPEIRFHT-QNVXDBMFSA-N	709.421	7.137	50	50	KKGA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)[C@@H](Br)[C@@]2(C)[C@H](/C(C)=C\C=C(c4ccccc4)c4ccccc4)CC[C@H]32)C1	254308874	UKFMVSQONDNDJQ-WCBGUDEHSA-N	629.679	9.208	50	50	KKGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)ccc2[C@H]1c1c(F)cccc1Cl	1857799622	OTWUHRKFZZIBMC-HXUWFJFHSA-N	560.217	6.425	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2cccc(Br)c2)cc1	2531114	KYDCFPPWRDMGGP-LQKURTRISA-N	503.352	5.594	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1	2531662	GVJYACGAFHNCQP-LUOAPIJWSA-N	569.626	5.717	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4282655	SFKSQJCSJDCBRE-FHRXZARDSA-N	596.890	5.816	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1	4287085	ALEHLGFIUDGZRV-ATZGPIRCSA-N	628.306	7.218	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OCC)c2)cc1	4326801	UPJKEDZQNSNKBO-UXHLAJHPSA-N	525.001	5.666	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccccc1	25579752	SXALTYXQAOHNFQ-ZCTHSVRISA-N	510.546	5.023	50	50	KKGA	
CCCCOc1ccc(C(=O)[C@@H](CC[C@@H](CN(CCCl)CCCl)C(=O)c2ccc(OCCCC)cc2)CN(CCCl)CCCl)cc1	150406362	HRUOUQOSYAIDDB-ACHIHNKUSA-N	718.634	8.682	50	50	KKGA	
O=C(COc1cccc(Cl)c1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530140	ONMLUFLCUNIFDM-AMVVHIIESA-N	527.791	6.548	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209569	ZTVDJBNWRZJJCG-FABQOPTDSA-N	601.080	6.891	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2)cc1	4209854	KCGHRZOGQXSVMH-SBUWOATQSA-N	508.574	5.711	50	50	KKGA	
CCSc1sccc1[C@@H]1C(C#N)=C(N)N(c2ccc(Cl)cc2[N+](=O)[O-])C2=C1C(=O)CC(C)(C)C2	22258250	KKLGWPPVRNDYHN-HXUWFJFHSA-N	515.060	6.363	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCBr)CC[C@]4(C)[C@@H]3CC[C@@]12C	254596439	WHLHUXVTEZCHGA-FENLLQQESA-N	521.624	8.725	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc5ncccc5c4)ccc32)ccc1OCc1ccccc1	1775976152	KKJDZVWMFHPYRL-MGBGTMOVSA-N	569.617	6.650	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1sc2ccccc2c1Cl	4210054	BSAOQCBKJJKOAJ-UVHMKAGCSA-N	539.953	5.220	50	50	KKGA	
CCOc1ccccc1[C@H]1C(C#N)=C(SCC(=O)Nc2ccc(Cl)cc2)NC(C)=C1C(=O)Nc1ccccc1	49766383	VFVLDXZUAYQIJR-NDEPHWFRSA-N	559.091	6.445	50	50	KKGA	
O=C(c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1	101239637	RKNMFQXZZRUBQH-UHFFFAOYSA-N	550.578	6.434	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1	102274013	SDUFPQRFKSQIND-UPKQYBOFSA-N	547.405	5.748	50	50	KKGA	
C[C@@H](CCC(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	118917006	QFTUAKDRYLKMFZ-YVOVMPINSA-N	614.625	5.628	50	50	KKGA	
CC1(C)[C@@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)N/N=C/c1cccc([N+](=O)[O-])c1	150500053	ITBFJACFDTXOCA-JGDNWYNXSA-N	645.676	6.322	50	50	KKGA	
COc1ccc(CO[C@H]2C(=O)[C@H](C)[C@H]([C@](O)(COC(C)C)[C@H](OCc3ccc(OC)cc3)[C@@H](C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O)CC[C@H]2C3(C)C)cc1	169833853	YKGCDWVRMQREAQ-RXNLLRKXSA-N	787.120	7.494	50	50	KKGA	
CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3C=N[C@@H]4C(=O)NC(NC(=O)COc5ccc(C(C)(C)C)cc5)=N[C@@H]43)[C@H](OC(=O)COc3ccc(C(C)(C)C)cc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1	197366573	FYWQQKYFOAURRE-ZOEVNVCISA-N	908.255	6.973	50	50	KKGA	
O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1	239030909	COFYODXRFUTJEH-WGXFHILCSA-N	637.324	5.676	50	50	KKGA	
COCO[C@H]1C(=O)[C@H](C)[C@@H]([C@@]2([C@H](OCc3ccc(OC)cc3)[C@H](C)O)COC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)CC[C@H]1C2(C)C	257356251	HAKLHXVTTQDZRE-WGRBUXLKSA-N	709.006	6.255	50	50	KKGA	
COc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)[C@H]2CCC[C@@H]2[C@H](C)P(c2ccccc2C)c2ccccc2C)cc1C	261361395	DCBRUUXDJIEJFW-FNDYOJKHSA-N	610.759	8.677	50	50	KKGA	
COc1cc(/C=C(\C#N)C(=O)NC2CCCCC2)cc(I)c1OCc1ccccc1C#N	408724830	DKWBIYWUFUMZPV-RGVLZGJSSA-N	541.389	5.106	50	50	KKGA	
O=C(c1ccccc1)c1ccc(SSc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])c([N+](=O)[O-])c1	1646872	VJXYDYGVWFBKPA-UHFFFAOYSA-N	516.556	6.764	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc3ccccc23)cc1	2531581	GSBJTUYUIAREDR-OCSSWDANSA-N	547.405	5.749	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1ccccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4282464	LWGSIFBJPBNDPC-VTNSRFBWSA-N	605.876	6.023	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc4ccccc4c3)cc2OC)cc1	4282532	BPQQAXBWFFTZNW-QZNWDDDSSA-N	540.616	6.164	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1	4355307	UIWBLGYASICNNB-XICOUIIWSA-N	560.606	6.176	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccccc1	6088210	FJROWAWJQBRURB-AJBULDERSA-N	557.628	5.178	50	50	KKGA	
Cc1cc(=O)oc2c(C)c(OC(=O)[C@@H](C)NC(=O)OCc3ccccc3)c(C[C@H](Br)CBr)cc12	100703368	JNBJRIMLKDJQLH-APWZRJJASA-N	595.284	5.331	50	50	KKGA	
CCCCN(CCCC)C[C@@H](/C(C)=N/NC(=O)Cc1ccccc1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	102308947	MNQLFXZDYAYTFH-BMKGFEIBSA-N	581.757	6.884	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)ccc3F)nnc2-c2ccc(C)cc2)cc1	1813237	RQOKWRRUJSMENH-CCVNUDIWSA-N	554.445	5.395	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)cc1	2543032	YOUICHLXZUUBHT-MUFRIFMGSA-N	530.378	5.219	50	50	KKGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543258	PKRJRRQARBGERM-VWJSQJICSA-N	550.398	5.255	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210696	INIFQNYGOGEJMV-DZELJBCFSA-N	561.874	7.388	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4258648	HPHYHHNAACKUCB-LQKURTRISA-N	503.352	5.351	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1	4302920	UEWAVSWGWVTOAN-PYWPZVNCSA-N	531.834	5.998	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)sc2c1CC[C@@H](C)C2	4327071	QFAVRGLYIIMQDW-UBGHKXEESA-N	584.094	5.379	50	50	KKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4355385	ABAXBBXZWOEDBH-HWDKICEFSA-N	536.209	5.893	50	50	KKGA	
CCCCSc1oc(-c2ccc(C)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	97976876	HKGKZAXFCZQNKY-UHFFFAOYSA-N	508.647	7.162	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	102281548	QOZYLBUYBNJJHC-MNIDXLESSA-N	626.838	9.837	50	50	KKGA	
CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CCCC(=O)N/N=C\c1cccc([N+](=O)[O-])c1	150413824	RBGBDKCEOWQSFS-LJIZRPCSSA-N	642.500	6.102	50	50	KKGA	
O=C(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	242688356	VOAMXAGBQIGIEI-AUBAKQONSA-N	996.120	10.868	50	50	KKGA	
Cn1c2ccccc2c2ccc([C@@H]3C(C#N)=C(N)N(c4cccc(Br)c4)C4=C3C(=O)CCC4)cc21	2520963	FOJAJIJPZIZKMM-HHHXNRCGSA-N	523.434	6.399	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2521111	VEHUHLOJNXUMKQ-YSKBPFQOSA-N	526.203	6.437	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2cccc(Cl)c2Cl)c1	2531272	ARPXRNVRSIOKOF-FJEPWZHXSA-N	507.373	6.203	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1OC	2531538	ATWLKVYVSIBOAS-NNSKLCRTSA-N	577.431	5.756	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532184	NGGUDCULYDZKLL-DQKNBXDWSA-N	522.988	6.783	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)sc2c1CC[C@@H](C)C2	4259751	SYSHMXZMIWWTSQ-LKEJLJCRSA-N	654.166	6.234	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4260981	BARUQEPHOFLMGZ-BKQYHPDSSA-N	622.725	7.615	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)sc2c1CC[C@H](C)C2	4283564	OTRXSXFZEXFMFK-VLCQYKRPSA-N	626.529	5.429	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)sc2c1CCCC2	4347488	HRLCTZGCZAHFLM-WKULSOCRSA-N	540.041	5.125	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	5945661	UMDZKICVRJICNB-QHCPKHFHSA-N	538.988	5.215	50	50	KKGA	
c1ccc(P(c2ccccc2)c2cc3ccc2CCc2ccc(c(P(c4ccccc4)c4ccccc4)c2)CC3)cc1	100009558	GYZZZILPVUYAFJ-UHFFFAOYSA-N	576.660	7.087	50	50	KKGA	
Br[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	137499124	WXYNLXPSTFTJJC-ZJKZPDEISA-N	603.553	7.079	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)N1	150386567	QSBDUIAODCUHEE-YTTGMZPUSA-N	653.591	7.931	50	50	KKGA	
N#CC(C#N)=C1c2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)N1CCN(c3ccc(Cl)cc3)CC1)cc2[N+](=O)[O-]	150636925	KSMJHFWWNWWDJM-UHFFFAOYSA-N	835.708	5.661	50	50	KKGA	
C=C[C@@]1(O)[C@H](OCOC)[C@H]2CC[C@@]1(/C=C/[C@]1(OCc3ccccc3)CO[C@@H](c3ccccc3)O[C@H]1CCO[Si](C)(C)C(C)(C)C)C2(C)C	169835113	OFOGNJQHMLLPHH-IPPFWXBYSA-N	678.983	8.367	50	50	KKGA	
COc1ccc(C(=O)[C@H](OC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C[C@H]4[C@H](Br)[C@H]3Br)cc2)c2ccccc2)cc1	239165211	NRVLLKFLXACDKU-CHZXTVAQSA-N	667.350	5.759	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@@H](c3c(ccc4ccccc34)N[C@H]2c2ccc(F)cc2)[C@@H]1Cl	252427992	NCEGBIOURCENGN-OXUQAVOTSA-N	505.014	7.926	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2544190	KZWIQRYBGYFRBP-QLQYKETESA-N	579.052	7.454	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1Cl	2544426	PLGGHNFLLYWBNT-WCMJOSRZSA-N	550.398	5.853	50	50	KKGA	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4210294	PSUGZMGWAXBEEW-FYDYWCEBSA-N	523.954	5.600	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)sc2c1CC[C@H](C)C2	4282621	PBLBQRJXGYWQJO-PUGILMICSA-N	624.140	6.226	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4354305	UZNGZRDIVSLBBN-SVMUSQEWSA-N	517.379	5.739	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccccc1Cl	6088212	PZDSRYPHCFBUFW-KBVAKVRCSA-N	598.464	5.786	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2cccc(Br)c2)cc1OC	102290849	NSTCGNQNFXMVRA-MUFRIFMGSA-N	533.378	5.603	50	50	KKGA	
O=C(O[C@H](CCCl)C(=O)c1ccc(F)cc1)c1ccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1	239175761	QPLKZPTUMFSLFP-KVVRFYPFSA-N	548.010	5.936	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2cc(C)ccc2C(C)C)cc1	2531857	SOYNPBZPEDGPPW-HNSNBQBZSA-N	524.617	6.419	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cc(C)ccc2C(C)C)cc1	2543859	KPDZPYCPWICCTA-WKULSOCRSA-N	539.426	5.638	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210399	LYYRPAMVILMUHQ-NNSKLCRTSA-N	529.017	6.845	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)cc2)cc1	4231808	MSWASEZMQCRMLH-UXHLAJHPSA-N	548.020	5.432	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C)c(Br)cc3C(C)C)cc2)cc1	4282759	XELSKMIWSYDHNF-KCSSXMTESA-N	581.507	6.808	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4347414	PWPLXTFYPGIKFR-CSBVJMGMSA-N	521.784	5.792	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1	8456136	VNAAXGXMJDZRSM-BVZFJXPGSA-N	576.292	6.305	50	50	KKGA	
c1ccc([P+](COC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100692094	CQEVLUYAGSEZBN-UHFFFAOYSA-N	568.637	6.906	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)[C]2[CH][CH][CH][C]2P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1	169731017	TYWCUXTZCBPBHS-RUZDIDTESA-N	789.601	11.683	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1	2531657	RZDRQRQQUDNUHL-XODNFHPESA-N	534.783	5.354	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	2578283	HRLWTQZYSQYAFS-FDAWAROLSA-N	500.982	6.271	50	50	KKGA	
O=C(N/N=C/c1c(OCc2cccc(Br)c2)ccc2ccccc12)C(=O)Nc1ccc(F)cc1	4210964	HPLBXMPBZUOVOQ-WKULSOCRSA-N	520.358	5.409	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2OC)cc1	4296220	WWONCHWDGBTBGZ-AJJFKZFHSA-N	568.626	5.810	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1	4327456	KYNPHGMXVDYGSM-XOUCVQQTSA-N	535.811	6.182	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCC)cc3)c(OC)c2)cc1	4330139	UXUOPNZXXZFIRU-AJBULDERSA-N	518.610	5.575	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4ccc(Br)o4)cc3)sc2c1	102307034	UYLODWVGBDIOHG-OPEKNORGSA-N	533.787	5.902	50	50	KKGA	
O=C(c1ccccc1)[C@@H]1O[C@](CCl)(c2ccccc2)[C@H](C(=O)c2ccccc2)O[C@]1(CCl)c1ccccc1	825398871	JRTZNGJUZGKFAY-GASGPIRDSA-N	545.462	6.805	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1	2349871	YINXCGRMRKXEDB-NDZAJKAJSA-N	513.667	5.873	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)c1	2531467	VZZOZLMWTFAKEY-MUFRIFMGSA-N	530.378	5.219	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OC(=O)c1cccc(Br)c1	4232211	PIZWVUIIOXNHIR-KBVAKVRCSA-N	642.915	5.895	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/C(C)=C/c3ccco3)n2-c2ccc(Cl)cc2)cc1	9379624	VVDKLTACDHLJPU-LXAFUPSLSA-N	508.003	5.487	50	50	KKGA	
CC(=NNC(=O)[C@@H](C)Sc1nnc(CNc2ccc(Cl)cc2C)n1-c1ccccc1)c1ccc2ccccc2c1	252428328	YKBDCHMVQWCOGL-JOCHJYFZSA-N	569.134	7.015	50	50	KKGA	
O=C(c1ccccc1)[C@@H]1O[C@](CCl)(c2ccccc2)[C@H](C(=O)c2ccccc2)O[C@@]1(CCl)c1ccccc1	825398872	JRTZNGJUZGKFAY-RTNMLALUSA-N	545.462	6.805	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC)cc4)ccc32)ccc1OCc1ccccc1	1775975158	FKBXIKGPMNKSEM-WJOKGBTCSA-N	548.595	6.110	50	50	KKGA	
O=C(CCCCBr)Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(NC(=O)CCCCBr)ccc12	1857795457	YGTQLQHAWNCFFY-UHFFFAOYSA-N	611.378	8.062	50	50	KKGA	
CCOC(=O)/C(C#N)=C/c1ccc(-c2c(Br)cc(Br)cc2Br)o1	832749	OTMUDTKTQHDHEM-WEVVVXLNSA-N	503.972	5.704	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Br)ccc1OC(=O)c1cccs1	2901938	BVGRBCUIDNTULJ-BRJLIKDPSA-N	537.819	5.311	50	50	KKGA	
O=C1c2c(cccc2C(Br)Br)-c2cccc(C(Br)Br)c21	3132789	IDPWOYSPCWSTCK-UHFFFAOYSA-N	523.844	6.475	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCc1ccccc1	4230072	COMPZSVHMOKULT-NDZAJKAJSA-N	529.618	5.147	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Br)o3)cc2OC)cc1	4282384	NUULQTZSTXTYSK-CVKSISIWSA-N	515.360	5.213	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cn1)C(n1cccc1)=C(C#N)[C@@H]2c1cccc(F)c1	12402324	LKDZEVPQKPJJQP-DEOSSOPVSA-N	517.402	6.424	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)cc1Br	50860415	OAEKWOHAMDHEHQ-UVHMKAGCSA-N	543.874	5.752	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)O[C@@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](CO)NC(=O)C(Cl)Cl	222507740	ROGLXKYZAOFGQO-RSXGOPAZSA-N	594.642	6.437	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C[C@H]4[C@H](Br)[C@H]3Br)cc2)cc1	239309899	HXOUIALPLJVRQN-ISTZXNQKSA-N	723.414	5.329	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(-c4ccccc4)cc3)n2-c2ccc(C)cc2)cc1	1756962	HUHPQZRRUOSOFD-UZWMFBFFSA-N	517.658	6.461	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1cccc(Br)c1	2521198	UJKDSWRMGFYSSV-BKWZTHLVSA-N	573.443	6.262	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Br)N/N=C/c1cccc(OC(=O)c2ccccc2Cl)c1	2901439	BRWBXLJGQMMELR-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccccc4)cc3)cc2OC)cc1	4283032	HYIGRZYKFAUYNI-PPOKSSTKSA-N	552.627	6.436	50	50	KKGA	
Cc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4283269	OPOLTSNZPCJRFA-XJECJHNESA-N	604.446	5.620	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)cc1	4355564	IRDVRXCCKIFICS-STBIYBPSSA-N	555.425	5.385	50	50	KKGA	
COc1cccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccc(OCc4ccccc4)cc3)C3=C(CCCC3=O)N2)c1	4727786	WSYHEDADNSFLCH-SSEXGKCCSA-N	551.668	6.075	50	50	KKGA	
C/C(=N/NC(=O)[C@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)c2ccc(Br)o2)cc1	20568514	SRXMNSOVVSRWKH-YBBPEJKDSA-N	522.443	6.236	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	102291069	DXLCFXMZPZIJFT-LZBRRTOVSA-N	597.265	10.486	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(OC)c1	102294832	XCIDXDAAJLEWIG-QXUDOOCXSA-N	600.181	7.270	50	50	KKGA	
COc1c(C)cc(P(C2=C([C@@H](C)P(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)CCC2)c2cc(C)c(OC)c(C)c2)cc1C	1857524006	CJJRKWXHIPYGHZ-MGBGTMOVSA-N	636.797	9.563	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2530659	ROSSSSXXIMEJGZ-VTNSRFBWSA-N	593.861	6.430	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)c1	2531503	UXMJQCBZTFQCJZ-KEIPNQJHSA-N	514.581	6.564	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccccc3OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4231816	FEYJLDBXDQUCKA-KCSSXMTESA-N	604.109	6.647	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1Cl	4259545	JLONNSQNPVSSON-XODNFHPESA-N	526.401	5.825	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1	4326922	ZHMCLDYXDFSWCF-SGOVFIMHSA-N	532.596	6.529	50	50	KKGA	
BrC(Br)=C1C(=C(Br)Br)[C@@H](Br)[C@H]1Br	73335207	LHPQXMMEPJKJGB-ZXZARUISSA-N	553.506	5.530	50	50	KKGA	
CC1(C)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CCCCC(=O)N/N=C\c1cccc([N+](=O)[O-])c1	150406816	OYXSVBMIKAJRER-RKRAEDNPSA-N	656.527	6.492	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)c1	2531474	SPLDSAZYBAVCNO-ALQBTCKLSA-N	515.569	5.401	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccccc2Cl)cc1OC	2544423	INJGUFBEWIHGBA-OKCVXOCRSA-N	518.953	5.259	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](CC)Oc3ccc4ccccc4c3Br)cc2)cc1	4230329	SMVUJLUPMMUAEF-HIYJYGDOSA-N	589.486	6.918	50	50	KKGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1	4231951	KUGXTFXOTUUUTG-AJBULDERSA-N	551.628	5.113	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3I)cc2OC)cc1	4258924	TXSYKIARPFLHFZ-OGLMXYFKSA-N	572.399	5.462	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4259645	JOCRFORHJWXLDY-VTNSRFBWSA-N	558.953	5.039	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1	4260445	WGNRDJPWUJYWCV-UZOOHMMHSA-N	547.453	6.008	50	50	KKGA	
CCCCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCC(=O)N/N=C/c1cc(Br)ccc1OCCCC	4527840	RGOKUGAPLGLNLB-YMQWWVFYSA-N	666.455	7.120	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccccc1OCc1ccc(Br)cc1	102291476	ABJHKMRHSMXWCS-STKMKYKTSA-N	572.588	7.296	50	50	KKGA	
O=C(N/N=C\c1ccc(C(F)(F)F)cc1)C1=NO[C@@H](CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1	150352438	BJPIGQCNFFVNGY-JLCLUNAPSA-N	695.017	5.310	50	50	KKGA	
CC1(C)[C@@H](N(O)C(=O)Nc2cccc(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1CCCCC(=O)NNc1ccc([N+](=O)[O-])cc1	150414379	LHVHEUDOCVHWDZ-AREMUKBSSA-N	644.516	6.485	50	50	KKGA	
O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(O[C@@H]2OCCO[C@@H]2Oc2ccc(C(=O)N/N=C/c3ccc(Cl)cc3)cc2)cc1	150421015	MLPKIYDBTAYESS-ZRCMUQCISA-N	633.488	5.678	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Br)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525107	GBVDXIUBLNGDMK-IIFFJLGTSA-N	535.651	9.401	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1cccc(Br)c1	649490	SBGCSRPNKVLUTR-QHCPKHFHSA-N	509.400	5.488	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3cccc4ccccc34)nnc2-c2ccccc2)cc1	1830271	LZEPFMALTDODCB-NDZAJKAJSA-N	507.619	5.729	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc(Cl)c2)cc1	2553079	JKKZAYUZDLBXEB-JFLMPSFJSA-N	515.791	5.874	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4231891	ZQFRFAYVPGAHRI-KCSSXMTESA-N	620.108	6.347	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1	4302576	HMXHGWZRLKMBDN-VTNSRFBWSA-N	640.328	6.902	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	25504464	ZNCJMKHLQMEYKA-PCHPKZPRSA-N	521.386	6.238	50	50	KKGA	
Oc1nc(-c2ccccc2)nc(SCc2nc3ccccc3[nH]2)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101015663	XJXCVXUADDDHMG-UHFFFAOYSA-O	595.688	6.637	50	50	KKGA	
CCOC(=O)c1c(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)[C@@H](C(=O)c3cccs3)[C@@](O)(C(F)(F)F)N2)sc2c1CCCC2	150662378	XIZYZRZKBPJEOU-JCAOREMYSA-N	710.221	7.062	50	50	KKGA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Oc3ccc(Cl)cc3)cc1)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239203188	RXSIOMWUHMRCNJ-QMROVXIMSA-N	525.624	5.415	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/C(Cl)=C/c3ccccc3)n2-c2ccc(C)cc2)cc1	1781613	MIYWSTQCDWPRCO-ODCACWBFSA-N	502.043	6.025	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1Br	1872736	XASANBXOKGOQGR-MZJWZYIUSA-N	556.873	5.601	50	50	KKGA	
C=CCc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c1O	2193793	QLLDKSIBRXKALX-LQKURTRISA-N	504.015	5.264	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccc(Cl)c(Cl)c1	2252438	KXRBTHZYGWYSMO-UVHMKAGCSA-N	516.841	6.137	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	3025010	MQKZWHSVISYEDX-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1	4231378	WMFOFSSEJZJCDM-RWPZCVJISA-N	564.465	5.108	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)c1ccccc1	4326975	JHMDIWKMIHILCW-OCSSWDANSA-N	547.405	5.749	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4347415	ZDODPMRSFBVIRJ-YSKBPFQOSA-N	526.203	6.437	50	50	KKGA	
COc1cccc(P(c2ccco2)c2ccco2)c1-c1c(OC)cccc1P(c1ccco1)c1ccco1	59111942	ABGYJVGTLXSMBM-UHFFFAOYSA-N	542.464	5.259	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1cccc(Br)c1	100614723	RQPZOWCEARMAMH-JVWAILMASA-N	540.874	5.983	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2[N+](=O)[O-])ccc1OC(=O)c1cccc(F)c1	105556925	XMODKQRCTHSVEA-ATZGPIRCSA-N	579.625	6.205	50	50	KKGA	
C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@H]3[C@H]4CC[C@H]5C(Cl)(Cl)[C@H](Cl)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O	252694676	ODWXWMUBXIPATR-CAXHGEDDSA-N	502.998	6.738	50	50	KKGA	biogenic
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)sc2c1CC[C@H](C)C2	2544318	RWMSDXXXMIPYOZ-BWVZCWHBSA-N	597.693	5.819	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2cccc3ccccc23)cc1OC	2553113	CAWPLOBMDIMHBJ-BIZUNTBRSA-N	504.542	5.993	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4230212	MMFQGCVOISFRCK-KEIPNQJHSA-N	562.626	5.210	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	4230346	PGEGEPIQSHIERK-JNIZBEHLSA-N	512.537	5.542	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)cc2)cc1	4259423	KFWVZKWPFRBJFS-SNZJCPOJSA-N	522.601	6.279	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1	15449244	PXKHGMGELZGJQE-UKILVPOCSA-N	561.547	6.941	50	50	KKGA	biogenic,in-man
COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)n2-c2ccccc2)cc(OC)c1OC	100318148	HEXZPBCWLZMMHO-QXUDOOCXSA-N	609.708	5.782	50	50	KKGA	
O=C(CI)NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150352523	MFTQISGNRWTJNY-UHFFFAOYSA-N	645.091	6.327	50	50	KKGA	
Cc1cc(=O)oc2c(C)c(OC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)c(C[C@H](Br)CBr)cc12	150577866	PBWZQTZTKXSZOZ-AHWVRZQESA-N	671.382	6.554	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4ccc5ccccc5c4Br)cc3)sc2c1	150595584	CSPNUKZPUAIMKG-VWJSQJICSA-N	623.912	7.227	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)cc1	1761615	ZCUUHAPTVVLVTN-OGLMXYFKSA-N	514.611	5.382	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3I)cc2OC)cc1	2531478	ADECTYDWYHKIDX-JVWAILMASA-N	558.372	5.072	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3c(OC(=O)c4cccc(C)c4)ccc4ccccc34)cc2)cc1	2544369	MEMWACLOQJWXMT-KEIPNQJHSA-N	577.662	6.241	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3Cl)cc2OC)cc1	4354638	HKULSAPFJGWCMP-OKCVXOCRSA-N	558.418	5.489	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)cc1CSc1ccccn1	8450622	LCMAQUWOPVHYJP-HHHXNRCGSA-N	562.617	6.706	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2[N+](=O)[O-])c(Br)c(Br)c1O	104031019	ADMWLJRZVMWGME-KVSWJAHQSA-N	629.346	6.467	50	50	KKGA	
CC(C)(C)OC(=O)[C@H](CSSC[C@H](NC(=O)OC[C@@H]1c2ccccc2[C@H]2CCC[C@@H]21)C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21	150385943	QGWOYZLGEIXRTK-ZPTAMPJKSA-N	789.029	8.734	50	50	KKGA	
C[C@@H]1N(C(C)(C)C(C)(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)N=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C	169712034	VBDIDCWENZNWIZ-LHEWISCISA-N	718.906	9.576	50	50	KKGA	
CCCC[Sn](CCCC)(CCCC)/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C	169833825	SPZOXUYIBFTICX-UHFFFAOYSA-N	689.847	12.685	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4C[C@](C)(C(=O)Cl)CC[C@]4(C)CC[C@]23C)C1(C)C	257356239	GYSQKEQBYGVGJC-OBGNVDJESA-N	517.194	8.485	50	50	KKGA	
O=S(=O)(Sc1ccc(I)cc1Cl)c1ccc(I)cc1Cl	334161404	ARAYAKFTMNKVEW-UHFFFAOYSA-N	571.026	5.684	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2cccc(Br)c2)cc1	2531817	ZOWSWJXQWWINRE-STBIYBPSSA-N	517.379	5.984	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1	2542519	YXYCMSVUDIVUKV-VBICMNQQSA-N	559.844	6.028	50	50	KKGA	
CCc1ccc(C(=O)[C@@H](Br)[C@@H](c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1	3123128	QSEZLRZNZFDQBO-YADHBBJMSA-N	540.251	6.192	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3Br)cc2OC)cc1	4230117	MVXIUQALLTZACL-OGLMXYFKSA-N	525.399	5.620	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc4ccccc34)cc2OCC)cc1	4355397	IUNWLGKUYKMDMU-QXUDOOCXSA-N	553.615	5.127	50	50	KKGA	
C/C(=N/NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1)c1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1	8455967	WCUSITVGFAGDGD-UHBFCERESA-N	629.855	5.328	50	50	KKGA	
CCCCCCCCCCCCCCCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1Br	98050353	JZLHEGCPCNGJCL-QHCPKHFHSA-N	529.541	6.881	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1	102282306	AZQIIHWOLIIDBU-HNSNBQBZSA-N	578.537	6.708	50	50	KKGA	
Cc1nnc(SCC(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)n1-c1ccccc1	102309582	QWPQETFQQAZQFN-WKULSOCRSA-N	562.076	5.905	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@@H](C)[C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)c1	103611076	QQPXNTZLRXDQFC-LJAQVGFWSA-N	517.613	7.607	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1c(OCc2cccc(Br)c2)ccc2ccccc12	2929347	XMRJVMPKGQOFAJ-PCHPKZPRSA-N	582.292	6.861	50	50	KKGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1	4210383	JWLKGYLHQPTBDA-IBBHUPRXSA-N	544.036	5.296	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)cc1)c1cccc(Cl)c1	4210458	FUCOSHATAKFDHG-NDZAJKAJSA-N	500.938	5.493	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1	4261308	NQTPWWDXSFTUHB-JEPNHJGPSA-N	590.615	5.418	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1	4293266	QCQIMYAKOVOENM-ZEHKQSLBSA-N	521.400	6.592	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1	4355104	AACQPHDQLSIGBS-OKCVXOCRSA-N	527.404	5.869	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CCC3)cc1COc1ccccc1[N+](=O)[O-]	8455919	KTEMHVPBUSQYRV-NDEPHWFRSA-N	601.457	6.250	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cn1)C(n1cccc1)=C(C#N)[C@@H]2c1cccnc1	12402326	STTNOPKHKSLGEN-QHCPKHFHSA-N	500.400	5.680	50	50	KKGA	
O=C(N/N=C/c1ccc(N(CCCl)CCCl)cc1)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1	100847456	ZWXHUHIKKVMZCZ-KCSSXMTESA-N	570.908	6.357	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1cccc(Br)c1	100858332	OOSZWDSZCBXOOT-RWPZCVJISA-N	575.319	6.636	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1	102281629	RUQWAPKTSQYBOZ-JWHWKPFMSA-N	591.620	9.543	50	50	KKGA	
C(=C/c1ccccc1)\C=N\N/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	102310694	ZSLUOFHIOBFJSU-MDLIZHQRSA-N	509.613	7.268	50	50	KKGA	
CO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC)OC	169794651	HJIMAFKWSKZMBK-UHFFFAOYSA-N	568.296	6.264	50	50	KKGA	in-vitro
C=C[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OCc2ccc(OC)cc2)[C@H](OC)O1	169836516	YIIQPUTXDQZMFU-FUWNPBJGSA-N	532.753	5.475	50	50	KKGA	
O=C(O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccccc1Cl)N2	229968534	ZBICCFULFLDWCM-IRFILORWSA-N	515.418	6.985	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(-c4ccccc4)cc3)n2-c2ccc(Cl)cc2)cc1	1824025	VPLUCRXMHVDRME-BIZUNTBRSA-N	554.075	6.506	50	50	KKGA	
C#CCN1C(=O)[C@]2(C(C#N)=C(n3cccc3)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)c2ccccc21	12361921	WWYCQSMHDYOEGD-PMERELPUSA-N	504.977	5.279	50	50	KKGA	
C=CCOc1ccc(/C=N/NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c(OCC=C)c1	100172885	ZIUBDFLXTDJIIG-NDZAJKAJSA-N	554.068	5.124	50	50	KKGA	
O=C(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169677368	IIYQDKPSLAINNX-RMXLIXJLSA-N	664.080	7.193	50	50	KKGA	
COC(=O)c1ccccc1NC(=O)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169714820	FKFQAADXCKRQMG-OKULSNQLSA-O	661.718	7.205	50	50	KKGA	
C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@H](C)C(=O)NN=C(C)/C=C/c1ccccc1	245238861	BROYUTUZQKOFRJ-QCGKLIPSSA-N	586.503	5.367	50	50	KKGA	
C[C@H](Sc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)NN=Cc1ccccc1OCc1cccc(Br)c1	245240623	QTRSCGRAIGSGSD-QFIPXVFZSA-N	676.040	7.505	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CI)CC[C@]4(C)[C@@H]3CC[C@]12C	257350655	YYROTNSLTVSUFV-JHHXMQESSA-N	554.597	8.375	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Br)c3)n2-c2ccccc2)cc1	2199406	QTTFEVQWYSYZRY-CVKSISIWSA-N	506.429	5.248	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1Cl	2530161	QYNWQZQADRZOLV-RWUXAASISA-N	537.399	6.292	50	50	KKGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)sc2c1CCCC2	2530435	VKYFTLDQJUDZRY-KPGMTVGESA-N	557.031	5.613	50	50	KKGA	
CCN(CC)c1ccc([C@H]2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	2570221	RWBMUUUIKSYBGN-VWLOTQADSA-N	519.487	6.236	50	50	KKGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210363	JRTNBVPEEFCBRK-LGJNPRDNSA-N	509.927	5.211	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	4232275	IOQMOBCJKAEALV-FMFFXOCNSA-N	650.551	6.330	50	50	KKGA	
O=C(CCCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	4527594	WNHOXMVBTMIFMY-DITNJDIQSA-N	659.526	6.593	50	50	KKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(OCc3ccc(C)cc3)cc2)n[nH]1)c1ccc(Br)cc1	8969847	UKTACJVSQTUIQI-MTDXEUNCSA-N	503.400	5.881	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C2\C(=O)N(CN3CCCCC3)c3ccc(Br)cc32)c(C(C)C)cc1Cl	100080739	XVPXFVMBNYUYAB-JVCXMKTPSA-N	561.908	5.224	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)c(OC)c3)n2-c2ccccc2)cc1OC	100559055	GPKWEDIIWZGROE-QXUDOOCXSA-N	609.708	5.782	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	252428283	WSVGRSLQYIDBPC-CRFIRMQYSA-N	580.877	7.857	50	50	KKGA	
N#C/C(=C\C=C(/Cl)c1ccc(Br)cc1)c1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1	2906183	GZTFZYQYYFWGFE-DQHSFBPNSA-N	540.782	6.774	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	4282791	HEWKMHVWWVWYFW-JSQOUAKRSA-N	640.317	7.309	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1OC	4287400	AJSRILPEWLHWMA-PSHRDLNQSA-N	596.261	5.910	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1	4326698	JAHBBBVTQJLIMB-XOUCVQQTSA-N	580.262	6.291	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cc(Cl)ccc3Cl)cc2OC)cc1	4330120	RYNBYFNVXVJJFU-OKCVXOCRSA-N	558.418	5.489	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccccc3)cc2OC)cc1	4330469	BNEAJTPMRHULAX-UZWMFBFFSA-N	524.573	5.656	50	50	KKGA	
c1ccc([P+](Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)(c2ccccc2)c2ccccc2)cc1	73404045	VONCWLPUYAZYSK-UHFFFAOYSA-N	628.736	8.675	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2cccc3c2OC24Oc5c(cccc5P(c5cc(C)cc(C)c5)c5cc(C)cc(C)c5)C[C@H]2CCC[C@@H]4C3)c1	215956229	IYNVDHXMWJJRHM-YSEGXDBXSA-N	772.950	10.353	50	50	KKGA	
O=C(O[C@H](CCCl)C(=O)c1ccc(F)cc1)c1ccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1	239175762	QPLKZPTUMFSLFP-UUSJWDGRSA-N	548.010	5.936	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Br)CCCC)CC[C@]4(C)[C@H]3CC[C@]12C	253502482	FZJXXSXLNFVUGM-RHXCMNOQSA-N	563.705	10.182	50	50	KKGA	biogenic
C=C(CCO[Si](CC)(CC)CC)[C@H]1CC=C2CC[C@@H]([C@@H](OCc3ccc(OC)cc3)C(=O)[C@@H]1C)C2(C)C	1501069202	GUKQPNLKPMMMMX-BNPQRGNWSA-N	526.834	8.136	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1cc(Br)ccc1O	2704976	INIDLZBTNJNOAU-LGJNPRDNSA-N	587.297	5.407	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4258719	FKPLZTPSFDLRJK-ABRFOCBTSA-N	527.802	5.639	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1OC	4283231	BBAZEUJMFLUIHH-LYIFJOSZSA-N	606.267	5.366	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc1COc1c(Cl)cc(Cl)cc1Cl	6297215	COFXZNWGOWSWAY-KLPHOBTLSA-N	613.849	5.211	50	50	KKGA	
O=C(CN1C(=O)/C(=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c2ccccc21)Nc1ccccc1	102296619	UEOCBBAVRXLQNM-GXVXDJONSA-N	525.568	5.021	50	50	KKGA	
N#C/C(=C(/NC(=O)c1ccccc1)SCC(=O)Nc1ccc(Br)cc1)[C@@H](CC(=O)c1ccccc1)c1ccccc1Cl	150453285	WOVLNLWGPSNBIS-DLHLTMALSA-N	659.005	7.996	50	50	KKGA	
CC(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	252394233	AQAQAHBRFACMDO-NPQUOVCPSA-N	619.674	6.541	50	50	KKGA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2c(C)cc(C)cc2C)N1	1142218	AGNJPAKVAZGPTL-MHZLTWQESA-N	527.646	6.016	50	50	KKGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)c1	2520204	NQQQZLOEMYKKMR-KCSSXMTESA-N	585.458	5.678	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1	4282145	HJEPIKCWQZSNFI-KKMKTNMSSA-N	536.209	5.813	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(Br)cc1	100066471	HCAMZAJNAVWDNR-JVWAILMASA-N	585.325	6.092	50	50	KKGA	
CC(C)(C)c1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc(C(C)(C)C)c1O	100743304	DTRVRCAMKSRZIZ-KVAAJVFYSA-N	610.611	7.784	50	50	KKGA	
CC(=O)O[C@H]1CC[C@@]2(CI)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	118914397	LVQSCLBKGHGMFF-KVHJHAPGSA-N	554.597	8.375	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	1857777677	QNPRMZLAAWKAPQ-OYQUPYODSA-N	787.990	7.753	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)c(OC)c2)cc1	2530575	IEXMUKVJDOBYCO-MUFRIFMGSA-N	515.393	6.164	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc3ccccc3c2)cc1OC	2531403	AECLOADPTRHLGU-OKCVXOCRSA-N	563.404	5.368	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1	2543715	FCKMRMIMGCLEJL-VTNSRFBWSA-N	593.861	6.673	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209389	HUTOWFGTZFJYHD-XOUCVQQTSA-N	543.428	6.354	50	50	KKGA	
CCCCS/C=C(\NC(=O)c1ccc(C)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	97976874	PEZGAMSJQVQNQZ-QCKNELIISA-O	510.663	7.051	50	50	KKGA	
CN(C)c1ccc(/C=N/c2ccc(SSc3ccc(/N=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1	100892368	HKOMVPIVHSPJQP-RWRHWQIFSA-N	510.732	8.119	50	50	KKGA	
c1ccc(CS[C@H]2N=C(c3ccccc3)N[C@H]2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	101015681	MPUQBJANAGBWJQ-SZAHLOSFSA-N	529.669	6.616	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc2ccccc2c1	101131281	WSXJIKGZOIRZPS-NDZAJKAJSA-N	556.489	6.483	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1OC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1	150352400	ZASLPNNAKOBHGE-VWJSQJICSA-N	717.164	6.882	50	50	KKGA	
O=P1(O)Oc2c(P(c3ccccc3)c3ccccc3)cc3ccccc3c2-c2c(c(P(c3ccccc3)c3ccccc3)cc3ccccc23)O1	169807260	OQKWMNVGVPJEPF-UHFFFAOYSA-N	716.650	9.048	50	50	KKGA	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	224691299	JIMUSIJZSKRZJA-XHHQFBNASA-N	574.884	7.613	50	50	KKGA	
CC(C)(C)OC(=O)N(c1c(F)ccc(Br)c1Cl)N(C(=O)OC(C)(C)C)c1c(F)ccc(Br)c1Cl	1772718251	IGKVOEZFRDPGBX-UHFFFAOYSA-N	647.138	8.895	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	2532300	ISWHQNOOYQJAEI-UXHLAJHPSA-N	592.471	5.541	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CCn2c(-c3ccccc3)c(-c3ccccc3)c3ccccc32)ccc1O	2928573	MNIPTICUYAESFM-STKMKYKTSA-N	503.602	6.620	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)cc1	4230111	CHFIZGLMNCRMLB-UPKQYBOFSA-N	529.420	6.309	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1Br	4230204	YOEJNNRCIOKRRR-RVPIIJQGSA-N	528.200	5.594	50	50	KKGA	
COc1ccc(C(=O)Oc2ccccc2/C=N/NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2OC(=O)c2ccc(OC)cc2)cc1	4527700	PZGWEPFPOBMOFN-YXTVXKGXSA-N	678.742	6.083	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(O)cc1	100613500	WDODQWRACTVZCO-WGOQTCKBSA-N	522.428	5.035	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1	102316456	HQAHTNUNJFLCNV-XICOUIIWSA-N	565.073	7.324	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc(Cl)cc1Cl)N2	229843695	XMQITQVBHLNMNB-FUWIRAOVSA-N	547.891	8.143	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCc1ccccc1Cl	1144039	OICMQRMHJSDCCQ-QFIPXVFZSA-N	576.818	5.737	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530572	HTQCXPDPUWTTIF-KKMKTNMSSA-N	507.757	5.404	50	50	KKGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2544481	CWKAMJJRRGAVAV-IBBHUPRXSA-N	564.823	5.355	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4sc5ccccc5c4Cl)cc3)cc2)cc1	4231826	YQVIAVCNAKRLSW-KCSSXMTESA-N	604.109	6.647	50	50	KKGA	
O=C(N/N=C/c1ccc(N(CCCl)CCCl)cc1)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)[nH]n1	97966755	SEICGPHOMRCKCE-KCSSXMTESA-N	570.908	6.357	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)c(OC)c2)cc1	102284507	JZLYZHPINMFOHL-INKHBPHZSA-N	538.729	7.854	50	50	KKGA	
CCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)cc1OC	1775976471	NDUOXMFQEURHQY-AREMUKBSSA-N	561.059	7.098	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2OCc2ccccc2)cc1	2531759	ZEURDELGBJXSNY-BIZUNTBRSA-N	573.443	6.410	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc3ccccc3c2)cc1	2542510	RXXJRUVJPRPPDG-FDAWAROLSA-N	561.432	6.139	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	2542911	XZAUEJUNHZJZHX-WCMJOSRZSA-N	550.398	5.853	50	50	KKGA	
CCOc1ccc2ccccc2c1/C=N/NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-]	3186626	RFBHYSTXDDSGEP-OCSSWDANSA-N	505.615	6.390	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1cccc(Br)c1	4335855	BACVWUVERPJLDW-KCSSXMTESA-N	589.442	5.785	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	4365658	YQZASQQHRGNMCY-ALQBTCKLSA-N	621.915	7.453	50	50	KKGA	
COc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)N/N=C/c2cc(OC)ccc2Br)c1	105993555	RKZYLUWOJCOTGZ-DPCVLPDWSA-N	596.320	5.170	50	50	KKGA	
c1ccc(P(Cc2ccccc2-c2ccccc2CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1	114453091	SZKMTZNASRXXCE-UHFFFAOYSA-N	550.622	8.619	50	50	KKGA	
CCCCCCc1cc(-c2sc(-c3sc(-c4sc(-c5ccc6c(c5)c5ccccc5n6CC)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)sc1/C=C(\C#N)C(=O)O	150353634	FOELOZKDLHJOHT-XLDZHHEVSA-N	955.478	19.211	50	50	KKGA	
CC(C)O[P@@](=O)(c1ccccc1)c1ccc2c(c1)OCCOCCOc1cc([P@](=O)(OC(C)C)c3ccccc3)ccc1OCCOCCO2	169714807	ZDGJRESWDLQNHF-DKSDCYBHSA-N	724.724	6.257	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC[C@H](Br)[C@H](Br)CCCCCCCCCCC	199909386	JYNIJUKRMQKJED-VQUMTSNNSA-O	920.907	12.771	50	50	KKGA	
C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@H]3[C@H]4CC[C@@H]5C(Cl)(Cl)[C@@H](Cl)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O	252694677	ODWXWMUBXIPATR-CJNMDZJGSA-N	502.998	6.738	50	50	KKGA	biogenic
C/C(=N\NC(=O)c1ccc(COc2ccc(Cl)cc2)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	253470672	YOXLFXVJFLZTQW-UZWMFBFFSA-N	519.428	7.305	50	50	KKGA	
CCOc1ccccc1/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1	2347738	KTXRMHBSSWLWFL-LQKURTRISA-N	506.031	5.537	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/C(Cl)=C/c3ccccc3)n2-c2ccc(OC)cc2)cc1	2360965	YBEVYVBVWLCDDU-TZPPTGNISA-N	534.041	5.426	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	2519969	AYWKUDBRORBRIZ-HDQUPXCUSA-N	599.518	7.733	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4282877	VDYKQUXGRVAGFV-XODNFHPESA-N	526.401	5.825	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1ccccc1Cl	4283530	BDQTWEXFVGLOBP-UPKQYBOFSA-N	502.954	5.639	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1OC	4302514	SLDSJSPQMVXFTJ-CGCPUXQNSA-N	633.495	6.182	50	50	KKGA	
O=C(CCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O)N/N=C/c1cc(Br)cc(Br)c1O	4527829	OUPCOPINCXQRPQ-ZZULHHKVSA-N	698.004	5.309	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)c(Cl)c4)c32)cc(Br)c1OC(=O)N1CCOCC1	33354557	SANLJFQTIHZQFF-HXUWFJFHSA-N	635.302	5.594	50	50	KKGA	
Cc1cc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(Br)cc2)ccc1Cl	59596391	DHKQCVMDUAVTFZ-CPNJWEJPSA-N	556.825	5.550	50	50	KKGA	
O=C(N/C(=C\Sc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	100470430	SJYZHOXSPQHPAG-HMZBKAONSA-O	516.626	7.002	50	50	KKGA	
O=C(N/N=C/[C@@H]1C[C@H]2C[C@H]1[C@@](F)(C(F)(F)F)C2(F)F)c1ccc(Oc2ccc(C(=O)N/N=C/[C@@H]3C[C@H]4C[C@H]3[C@](F)(C(F)(F)F)C4(F)F)cc2)cc1	245253944	UPUXRHBPMMZVJF-VIJLAKMLSA-N	742.561	8.034	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4335857	AEQFVKOHTBNZPZ-AMVVHIIESA-N	616.693	6.767	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	102287401	GQTZHSVPOJAMST-RDRPBHBLSA-N	530.463	5.375	50	50	KKGA	
O=C(Oc1c(Br)cc(Br)cc1/C=N/NC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1I	150352589	BYZJZUDMOCDWQX-VYORJIDISA-N	686.094	5.326	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Cl)cc1)N2	229864102	LQZJYWUXBWEHRM-SGNWYVHDSA-N	649.552	8.293	50	50	KKGA	
O=[N+]([O-])c1cc(Br)c2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccccc1)N2	230055333	VLTWEAZQARLVMV-LKXKKQBMSA-N	560.857	7.304	50	50	KKGA	
O=C(CC(=O)c1cccc(NC(=O)C[C@H](/C=C/C=C\CCCCCCCCCCCCCCCC[C@H]2CC(=O)OC2=O)C(=O)O)c1)Nc1ccccc1	254446970	PHQNIGWHORASIQ-FXPGUGNSSA-N	728.927	9.371	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532156	XWLCGDSIVVXUIG-NZEOBHLKSA-N	551.824	6.393	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)NC3CCCCC3)cc2OC)cc1	4230210	UXIDUFMOQPRWRD-FADJLKOXSA-N	614.699	5.245	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3)cc2OC)cc1	4283294	BUHCVGAIUBOWCM-ZCTHSVRISA-N	512.562	5.386	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1OC	4302799	WRWXWRBSOPOPEU-IBBHUPRXSA-N	553.398	5.912	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)sc2c1CC[C@H](C)C2	4303043	OPGBIERKWQXYDM-QUQJVCFCSA-N	642.528	5.129	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C#N)[C@@H]1c1ccccc1	59735780	ZQHRTQSKEAJAEQ-MHZLTWQESA-N	555.616	5.310	50	50	KKGA	
N#C[C@H](C/C(CCCC(=O)Nc1cccc([N+](=O)[O-])c1)=N\NC(=O)c1cc2ccccc2cc1O)c1ccccc1	101131001	QVADNTMOMSXUBI-ZFLFINGISA-N	549.587	6.046	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OCC)c1	102283959	XATDCNSIMHYUDT-AJBULDERSA-N	525.646	5.020	50	50	KKGA	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](P(=O)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	118915766	ZPGUJJXRYOPTEY-VWILIOLLSA-N	572.858	10.490	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(I)cc(I)c3O)n2-c2ccccc2)cc1	150429485	AGWMDEYRHKPRHC-UVHMKAGCSA-N	695.324	5.400	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Br)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	1772492770	JWEOPRVXJUYGSP-KCKCVGBESA-N	549.678	9.359	50	50	KKGA	
N#C/C(=C\Nc1ncc(Br)cc1Br)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	1190534	FMKONALYFJBGCG-YRNVUSSQSA-N	507.167	5.615	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cc(Cl)ccc1Cl	2391624	LCUAOLFZFWDNDX-KKMKTNMSSA-N	549.208	5.372	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	2531160	KZPODEVKCCTURY-KKMKTNMSSA-N	565.207	5.073	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cc(C)ccc2C(C)C)c1	2531488	PVHDCKFAMTXJFB-WKULSOCRSA-N	523.427	5.938	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1	2584793	TZPLMKHUOUVYQV-ZMOBYHMNSA-N	521.784	5.792	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)c1ccccc1I	4258900	MORFJRVCYKFDKC-JVWAILMASA-N	520.326	5.428	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(C)cc1	4259585	CCWMDMWBEVQOLM-JUGGUAMHSA-N	624.329	7.200	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4261238	YADRYIUFZNLZKM-FABQOPTDSA-N	505.549	5.591	50	50	KKGA	
c1ccc(CS[C@@H]2N=C(c3ccccc3)N[C@@H]2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	101015668	MPUQBJANAGBWJQ-NOCHOARKSA-N	529.669	6.616	50	50	KKGA	
N=C(c1ccc(OC(F)F)cc1)c1ccccc1SSc1ccccc1/N=C/c1ccc(OC(F)F)cc1	102298095	RDUHFOLLUPLDPM-IJLFQCDESA-N	556.606	8.856	50	50	KKGA	
O=C(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150340122	QDHLRGOEEBWEIB-AUQNGVNTSA-N	830.100	9.030	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	150572144	UQCALHNNGKWIAK-HZQMBONKSA-N	634.696	6.459	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@H]2C[C@H]3[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1	169837628	JWRJIKYNFYCASB-NQZIHHSKSA-N	707.034	7.117	50	50	KKGA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	195978671	HAYVDHBKYABBBI-BDMAXPRUSA-N	645.174	11.764	50	50	KKGA	
COc1ccc(S(=O)(=O)N2CCC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2)cc1Br	230556386	FXWWVKANFHMMMA-UHFFFAOYSA-N	588.640	5.187	50	50	KKGA	
CCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CCCCCCCC)CC[C@@H]4[C@@H]3C[C@@H](Br)[C@@]2(Br)C1	253506974	ZKUCDSCKSARUCE-JWQLGCOJSA-N	826.968	15.850	50	50	KKGA	
COc1ccc(NC(=O)COc2ccc(Br)cc2/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1	2870768	OEEUBDILXPDVCV-LDADJPATSA-N	508.328	5.448	50	50	KKGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4230302	WDZHOCQPFSSHJO-KEIPNQJHSA-N	559.626	5.606	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4260394	PGOJINYZZSWNQR-AXVACJNXSA-N	573.443	6.165	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1	4335815	XIMOJVAFYRKTTN-BPDRYHAWSA-N	594.289	6.682	50	50	KKGA	
COc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1OC	8816766	FVPIWMMIGJWVDL-ZTKZIYFRSA-N	515.639	5.201	50	50	KKGA	
COC(=O)c1ccccc1NC(=O)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	102311544	QLCSNTSLUNTLBO-MKFPQRGTSA-O	585.620	5.677	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2Cl)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	150399165	FJJUQYWTTZEJOY-BRXTVMOCSA-N	673.082	6.335	50	50	KKGA	
Br[C@H]1c2ccc(cc2)[C@@H](Br)[C@H](Br)c2ccc(cc2)[C@@H](Br)[C@@H](Br)c2ccc(cc2)[C@H]1Br	150688785	ROADCQZYTJDZRQ-WVYLNQBTSA-N	785.832	10.717	50	50	KKGA	
Cc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169715570	CSFSUKURRLSSOB-UHFFFAOYSA-N	656.790	9.292	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCBr)CC[C@]4(C)[C@@H]3CC[C@@]12C	254596443	WHLHUXVTEZCHGA-XXJXAVLGSA-N	521.624	8.725	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1O	2358430	PANQOWLLELCPQM-LGJNPRDNSA-N	542.846	5.298	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccccc2Cl)cc1	2544470	WJWUVPNCHMWOBI-RWPZCVJISA-N	558.816	5.199	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	4232051	XPFBGOFDLKIMCD-FADJLKOXSA-N	607.688	6.331	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2)cc1	4258747	MSUYHIHSGSJQGJ-YQYHHWRRSA-N	566.654	6.581	50	50	KKGA	
Cc1ccc(NCC(=O)N/N=C\c2cc(Br)cc(Br)c2OC(=O)c2cccc(F)c2)cc1	4467642	KSSARVHFRROVDQ-NVJOKUIPSA-N	563.221	5.441	50	50	KKGA	
C/C(=N\NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)c1ccc(NC(=O)C2CCC2)cc1	20158769	LTBZJVPHCRNCAR-DPNNOFEESA-N	506.562	5.523	50	50	KKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Cl)cc12)c1cccc(NC(=O)C(C)C)c1	20468349	BILXFFCBTRHXRN-ATZGPIRCSA-N	519.432	6.957	50	50	KKGA	
COc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1O	25578548	VMOPQWRXFYTFJO-NDZAJKAJSA-N	529.666	5.579	50	50	KKGA	
CCCCCCCCCCCc1nnc(SCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)n1-c1ccccc1	150609523	HHZLCLPBWUWTQL-SBWWSWLISA-N	702.346	9.670	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2OCO4)OCO3)c1	169731012	XJJVPYMFHXMROQ-UHFFFAOYSA-N	722.802	8.795	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[C@H](C)I)CC[C@]4(C)[C@H]3CC[C@@]21C	1857524902	RPNZXKGKNPDEGJ-ULOSBXALSA-N	582.651	9.153	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(-c4ccccc4)cc3)n2-c2ccc(OC)cc2)cc1	102292336	PCVYMPXIABFWTB-STKMKYKTSA-N	563.683	6.251	50	50	KKGA	
N#C/C(=C(/NC(=O)c1ccccc1)SCC(=O)Nc1ccc2ccccc2c1)[C@H](CC(=O)c1ccccc1)c1ccccc1Cl	150419124	LZUPRBQLBPIWNV-IPIZUPTASA-N	630.169	8.387	50	50	KKGA	
O=C(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	164404683	QDHLRGOEEBWEIB-FNFSYTQISA-N	830.100	9.030	50	50	KKGA	
COCO[C@H]1C(=O)[C@@H](C)[C@@H]([C@@]2([C@H](OCc3ccc(OC)cc3)[C@@H](C)O)COC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)CC[C@H]1C2(C)C	169837472	HAKLHXVTTQDZRE-QTYKUZGQSA-N	709.006	6.255	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1	257358820	WPWJTNYTXLYSJR-RSXKFSMSSA-N	705.018	7.037	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2530581	UHKPFPVYTYTKKP-VTNSRFBWSA-N	549.410	6.564	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)c1	2544456	CZAPUZSLQKROAV-VTNSRFBWSA-N	577.862	6.973	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1CSc1ccccn1	4210282	XOUXIDYXCJRAEG-VFLNYLIXSA-N	525.055	5.131	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1	4210587	RHGOVGMJPRLMLY-OCSSWDANSA-N	537.037	6.482	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cc2OCC)cc1	4232329	IWFMXXROOYKLBC-KEIPNQJHSA-N	636.126	6.311	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1	4295673	ZOHOUZHBRGGPRF-VTNSRFBWSA-N	656.555	5.663	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4302851	ICNAPGDFUIVVEW-HOLWZMPHSA-N	587.470	6.652	50	50	KKGA	
CCCCC(O)(CCCC)C(=O)NN(C(=O)c1ccccc1C(=O)N(NC(=O)C(O)(CCCC)CCCC)c1ccccc1)c1ccccc1	150415283	OLKSYOVVCNPFCE-UHFFFAOYSA-N	686.894	7.266	50	50	KKGA	
N#C/C(=C/c1ccc(OC(=O)c2cccc3ccccc23)c(Br)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Br	150642401	RTCVPJHQPPKZNM-PDGQHHTCSA-N	621.241	7.038	50	50	KKGA	
COc1ccc(CO[C@H]2C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=O)[C@@H]2C)cc1	169835339	CXYGOUWNQOPHMP-IXLXJOPFSA-N	518.726	5.109	50	50	KKGA	
C[Si]1(C)O[Si](C)(C)O[Si](C)(CC[Si]2(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O2)O[Si](C)(C)O1	195807646	GNRXEMRWWYVGCK-UHFFFAOYSA-N	591.224	5.501	50	50	KKGA	
O=C(O[C@H](CCCl)C(=O)c1ccc(F)cc1)c1cc(-c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)nc2ccc(Br)cc12	239203268	SBHKIKZONLPRAK-XYBVUSJBSA-N	689.965	7.376	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@@H](OC)[C@@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1	257358821	WPWJTNYTXLYSJR-VXDZXHIESA-N	705.018	7.037	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(Cl)c3Cl)nnc2-c2ccc(Cl)cc2)cc1	2330769	ROGUYHNNXYILGV-XODNFHPESA-N	530.868	6.445	50	50	KKGA	
Cc1cc(OCc2ccc(/C=N/NC(=O)c3cc(-c4ccc(OC(C)C)cc4)nc4ccccc34)o2)ccc1Cl	2760005	FXSJHIYIIJKZSQ-FABQOPTDSA-N	554.046	7.587	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1)c1cccc(Cl)c1	4229683	CBBNPLXQHGUEGV-IPPBACCNSA-N	527.795	5.875	50	50	KKGA	
COc1ccccc1OCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4282713	CPZIGTZUTTYHNO-FMFFXOCNSA-N	532.600	5.656	50	50	KKGA	
C/C(=N\NC(=O)c1sc2cc(Cl)ccc2c1Cl)c1cccc(NS(=O)(=O)c2ccccc2)c1	8442288	XRKZZWGVTWSWGJ-VULFUBBASA-N	518.447	6.163	50	50	KKGA	
O=C(Nc1ccc(SSc2ccc(NC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)cc2)cc1)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O	150463740	DJSJTJDOZABPEP-UHFFFAOYSA-N	746.826	8.592	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2cccc3c2C2(CC3)CCc3cccc(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)c32)c1	169619636	AZSBNBQMIMQOPG-UHFFFAOYSA-N	700.887	9.849	50	50	KKGA	
O=C(CCC(=O)Nc1cccc2ccccc12)NN=Cc1ccccc1OCc1ccc(Br)cc1	245239874	MXKYEIGDRXVMHJ-UHFFFAOYSA-N	530.422	6.050	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1)c1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	245326877	MWLSNAGOXUCKST-CQVIXTSXSA-N	652.128	8.914	50	50	KKGA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)[C@H](Br)C[C@]3(C)[C@H]21	257348551	GXFFJSAUBRBFMJ-NAWDTXNDSA-N	537.623	7.838	50	50	KKGA	
CCSc1sc(CC)cc1[C@@H]1C(C#N)=C(N)N(c2cc(Cl)cc(Cl)c2)C2=C1C(=O)CCC2	2381707	PNDSEBDBLUJRHF-OAQYLSRUSA-N	504.508	7.034	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)c1ccc(OCc2ccccc2)cc1	2513454	MFLQPERDWLIIFA-UXHLAJHPSA-N	529.390	6.011	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232040	DNXLMVUXRTWSQK-KCSSXMTESA-N	656.942	6.285	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4330511	CCAZTLNCVJLMQX-SVMUSQEWSA-N	517.379	5.739	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CCC3)cc1COc1cccc(C)c1C	8455943	PJRYULXPKZECQX-PMERELPUSA-N	585.060	6.757	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)c(OC)c1OC	12587911	NUNXAHNGKNBCAE-CCVNUDIWSA-N	525.030	5.006	50	50	KKGA	
O=C(N/N=C/c1c(Br)cc(Br)c(O)c1Br)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	150350253	KQBQRNCZGTWLAH-XDGPCHOBSA-N	667.108	5.509	50	50	KKGA	
CC(C)c1cccc(C(C)C)c1NC(=O)CCC(=O)N/N=C1C(=N/NC(=O)CCC(=O)Nc2c(C(C)C)cccc2C(C)C)/c2ccccc2O[C@@H]/1c1ccc2c(c1)OCO2	150637711	ZOQBCBNXMMZEIH-BVBBIBGASA-N	829.011	9.173	50	50	KKGA	
CC(C)(C)[Si](OC[C@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1)(c1ccccc1)c1ccccc1	169834178	XTYUEOBLEGSTSC-LQJZCPKCSA-N	540.776	5.726	50	50	KKGA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Oc3ccc(N4C(=O)[C@@H]5[C@H]6C[C@@H]([C@H](Br)[C@@H]6Br)[C@@H]5C4=O)cc3)cc1)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	245225974	CKFDBMWYGMEUSK-ICLQIGHVSA-N	812.147	6.044	50	50	KKGA	
C=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)NN=Cc1ccccc1OCc1ccccc1	245240899	UYPWDSVTMJIPKH-NRFANRHFSA-N	561.111	5.940	50	50	KKGA	
CCC[C@H](Br)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1	1772492830	HNLMHAUNUCSDSQ-AUZYXSGWSA-N	549.678	9.503	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCc1ccccc1F	1119072	NJYVFFIDKYSUJG-QFIPXVFZSA-N	560.363	5.223	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(C(F)(F)F)c2)N1	1142572	KBGOZIFZJZFDRB-DEOSSOPVSA-N	538.551	6.005	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1OC	2359201	PFKMKCPLOIQOEY-RWPZCVJISA-N	522.030	5.156	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2584850	VYFWIMNMPFSBML-DPNNOFEESA-N	563.437	6.954	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1	4296309	PNAKSCQALYNDDO-HNSNBQBZSA-N	603.469	6.175	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4354126	MVBGULLHVFPNCJ-QOCFTXRZSA-N	577.464	7.196	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/c1ccc(O)cc1	4528070	XUKNDZDRCCGZOF-DHRITJCHSA-N	609.205	5.250	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	102280420	QPXYBWALBZDHJG-HXPUERGNSA-N	591.236	10.424	50	50	KKGA	
Nc1ccccc1NC(=O)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102311531	AZRVGFQAHNNNSF-DTTHWBISSA-O	618.697	7.000	50	50	KKGA	
O=c1cccc2n1C[C@@H]1C[C@@H]2CN(c2oc(-c3ccc(Br)cc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1	198001069	JZKYEAREDUXDFH-XRKRLSELSA-N	673.571	6.509	50	50	KKGA	
C[Si](C)(C)OP(=O)(OCCOCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	214946969	XVVONJVDPZBPTL-UHFFFAOYSA-N	554.811	6.658	50	50	KKGA	
COCO[C@H]1C(=O)[C@H](C)[C@@H]([C@@]2([C@@H](OCc3ccc(OC)cc3)[C@@H](C)O)COC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)CC[C@H]1C2(C)C	257356249	HAKLHXVTTQDZRE-SKBDDLIKSA-N	709.006	6.255	50	50	KKGA	
NNC(=O)c1cc(OCc2ccccc2F)c(OCc2ccccc2F)c(OCc2ccccc2F)c1	1228902	HSRKUEIPHMYTMD-UHFFFAOYSA-N	508.496	5.444	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc(OC)c1O	2103704	HGCVEZWNCUNCPM-MZJWZYIUSA-N	506.356	5.151	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4283536	SDUOOKBFQOMMEJ-HWDKICEFSA-N	532.336	5.047	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4287325	INTZSRDKSBTAHI-SVMUSQEWSA-N	517.379	5.739	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)cc1	4335795	DIJXTQVCXBZLPW-STBIYBPSSA-N	523.427	5.848	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)cc1CSc1ccccn1	8450623	LCMAQUWOPVHYJP-MHZLTWQESA-N	562.617	6.706	50	50	KKGA	
COc1ccc(NC(=O)/C(=C/[P+](c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)c2ccccc2)cc1[N+](=O)[O-]	101132085	XJZYSUPUISBHBY-GDWJVWIDSA-O	602.607	5.807	50	50	KKGA	
C[Si](C)(C)OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN1	169746703	MOHRGTBNEJKFMB-LJQANCHMSA-N	597.516	8.609	50	50	KKGA	
O[Si]1(O)n2c3c4cc5ccccc5cc4c2N=C2N=C(N=c4c5cc6ccccc6cc5c(n41)=NC1=NC(=N3)c3cc4ccccc4cc31)c1cc3ccccc3cc12	170156184	TWXYEPNVTJIKJY-UHFFFAOYSA-N	774.876	7.969	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(/C=C/[C@]1(OCc3ccccc3)[C@H](O)[C@H](O)O[C@@H]1CCO[Si](C)(C)C(C)(C)C)C(=O)C2	257355668	BXQMWWVLEYFLJO-PSJQMFEFSA-N	530.778	5.384	50	50	KKGA	
COc1cc(CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)c(OC)c1OC	1848444101	JYGZZCOHXMSLMK-UHFFFAOYSA-N	501.583	5.648	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCc1ccc(Cl)cc1Cl	1142103	RBDBCPQJCKXFFO-OAQYLSRUSA-N	597.236	6.000	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(N)=C(C#N)[C@@H]2c1ccc(Br)cc1	2380191	MHIVCJPRRWAXNU-DEOSSOPVSA-N	547.522	6.592	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2529580	HPKLLAGBOZXFHG-AHDSZGRNSA-N	551.426	6.682	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	2531287	YKSWAFGMLAFSAP-QXUDOOCXSA-N	598.080	6.586	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(=O)c1ccccc1Cl	2553372	GEMUOVYADYOPIO-UXHLAJHPSA-N	564.019	5.133	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(Cl)cc2)cc1OC	2553587	FOXNWZPLQUYMNI-OKCVXOCRSA-N	518.953	5.259	50	50	KKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(C)cc1)c1cccc(Br)c1	5350537	HDLGNPOZMBYNKV-MTDXEUNCSA-N	507.457	5.788	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccc(Cl)c(Cl)c1	13239761	ZAYRILUWVMCFDM-KKMKTNMSSA-N	503.842	6.287	50	50	KKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(Br)ccc3O)[nH]n2)cc1	102302107	NRZQUBJJNGJQIW-WPWMEQJKSA-N	513.436	6.048	50	50	KKGA	
Cc1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C[C@H]4[C@H](Br)[C@H]3Br)cc2)cc1	245380760	KTXWRLRHUGGPSV-YRYYUTHUSA-N	505.206	5.070	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Cl)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525050	QPRLUWUASKOVRZ-OEVDNWHKSA-N	507.268	9.962	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2cccc(Cl)c2Cl)ccc1OC(=O)c1ccc(OC)cc1	2531149	IWJYINIDWDJAKI-CCVNUDIWSA-N	517.365	5.149	50	50	KKGA	
O=C(COc1ccc(Cl)cc1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2531342	OIJACCPCJQBINU-AMVVHIIESA-N	527.791	6.548	50	50	KKGA	
COc1ccc(/C=N/NC(=O)COc2cccc(C)c2C)cc1COc1c(F)c(F)c(F)c(F)c1F	2761585	SCHRGXAJLPVNRJ-VNTWQREPSA-N	508.443	5.116	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210017	CVTYXPPQVGTXAC-DQKNBXDWSA-N	555.055	7.359	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(-c4ccccc4)cc3)cc2)cc1	4261114	BTJXKPWIEYQFEP-RUMWWMSVSA-N	508.574	5.891	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)c(OC)c2)sc2c1CC[C@H](C)C2	4287571	FDIAGHBVIGOQFV-BSWIISOKSA-N	632.522	5.673	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1OC	4302513	SLDSJSPQMVXFTJ-LAVOGLJOSA-N	633.495	6.182	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1	4330507	ZHSNRJHZYNOWNE-HNSNBQBZSA-N	591.064	5.109	50	50	KKGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4335860	VXQQYYBSUVYDSR-XJECJHNESA-N	604.446	5.620	50	50	KKGA	
COc1ccc(-c2nn(Cc3ccccc3)cc2/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)cc1OC	6297568	OMCCAGBADULUQA-UDWIEESQSA-N	533.415	6.468	50	50	KKGA	
COc1cc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)cc(I)c1OCC(=O)Nc1ccccc1	59608615	ZVEVVNQYBTTYMP-WQRHYEAKSA-N	564.383	5.566	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=C(C#N)[C@H]1c1ccccc1	59735880	NZSBIXWOQUVEGA-HHHXNRCGSA-N	555.616	5.310	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	169745830	JMCNKJFOIJGYRG-CJEGOSRCSA-N	769.972	6.389	50	50	KKGA	in-vitro
COc1ccc(CO[C@@H]2[C@@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2I)cc1	169838025	KKVKPMMMFSFXGB-APYQXVPZSA-N	650.787	7.831	50	50	KKGA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239274796	ARVQVDZJCBAPMF-ILOWLOCFSA-N	581.345	5.587	50	50	KKGA	
CO[C@H]1O[C@H]2CC[C@@H](c3ccccc3)C[C@H]2[C@@H](SS[C@H]2[C@H]3C[C@@H](c4ccccc4)CC[C@H]3O[C@@H](OC)[C@H]2NC(=O)c2ccccc2)[C@@H]1NC(=O)c1ccccc1	257346947	HBQZSSYTOYGXCL-AFSLNUHJSA-N	793.064	8.613	50	50	KKGA	
Cc1ccc([N+](=O)[O-])cc1N1C(N)=C(C#N)[C@@H](c2cccc(Cl)c2)C2=C1C[C@H](c1ccccc1)CC2=O	2090734	HOAKQWJHPHMEJG-CCLHPLFOSA-N	510.981	6.255	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2Cl)cc1	2553740	GUPTUBPCQZKVPR-JFLMPSFJSA-N	515.791	5.874	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209853	WOZRVBBNRBRNSG-XJECJHNESA-N	655.943	8.024	50	50	KKGA	
N#CC(NC(=O)c1cccc2ccccc12)=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1	238882235	CVMMZXFXFGTPCV-UHFFFAOYSA-N	507.467	8.154	50	50	KKGA	
CC(=O)NC[C@H](I)C/C(C)=C1\O[C@@H]2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H]1C	254492584	KGBSGBJFEOXATN-UOKSIKRPSA-N	623.616	6.746	50	50	KKGA	biogenic
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)nnc2-c2ccc(C)cc2)cc1	1880758	OXLGXKPRISXCRL-FMFFXOCNSA-N	563.683	6.073	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)cc1	2531859	KZRONSZJFKKKHO-OKCVXOCRSA-N	507.373	6.528	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2542799	JIHRAIYUIIDVNP-HIWRWHBISA-N	554.817	5.899	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4230087	AZQLBVBTNVGROV-FABQOPTDSA-N	641.913	6.296	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3Cl)cc2OCC)cc1	4296255	YSDAEPCBEWMCFK-WKULSOCRSA-N	544.391	5.099	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	4372606	KZCSPMODENUVTE-FDAWAROLSA-N	606.416	5.619	50	50	KKGA	
C/C(=N\NC(=O)c1c(O)ccc2ccccc12)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1	20158605	SOUZIWPDSKFWTB-DPWJMMOYSA-N	515.385	5.471	50	50	KKGA	
OC[C@@H](I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95671130	DQVFKOBJDNVRJK-VKHMYHEASA-N	554.031	5.547	50	50	KKGA	in-vitro
O=C(c1ccccc1)[C@](O)(C[C@@H](c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	101011071	FTGQPZXMPBKYTM-HHDOLNPSSA-N	577.684	7.883	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	102295092	MIEACXLAOROUHK-KEIPNQJHSA-N	562.626	5.210	50	50	KKGA	
Cc1cc(Cl)ccc1NCc1nnc(S[C@@H](C)C(=O)N/N=C\c2ccccc2OCc2cccc(Br)c2)n1-c1ccccc1	150626120	PNBIOBMWKLHOQV-JAWJSBNOSA-N	690.067	7.814	50	50	KKGA	
CC1(C)CC(OCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O]	203408033	ZWQFCZWBYITNCB-UHFFFAOYSA-N	503.667	6.535	50	50	KKGA	in-vitro
COCO[C@H]1C(=O)[C@@H](C)[C@@H]([C@@]2([C@H](OCc3ccc(OC)cc3)[C@H](C)O)COC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)CC[C@H]1C2(C)C	257356246	HAKLHXVTTQDZRE-DCNBXNNFSA-N	709.006	6.255	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@@H]2c1ccc(Br)cc1	2187790	YPIIEJRWLURYSV-NRFANRHFSA-N	516.361	6.409	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3c(OC(=O)c4ccc(Cl)cc4)ccc4ccccc34)cc2)cc1	2529647	QYFJMCMWINMHSC-QXUDOOCXSA-N	598.080	6.586	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(OC)cc1	4287581	DZDSSEJFLAHWEP-ZAEIUWHCSA-N	531.392	5.538	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OCC)c2)sc2c1CCCC2	4329611	GQPFVPJZSYOTAR-WCMJOSRZSA-N	598.077	5.164	50	50	KKGA	
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c1	25583926	DETCNCHHSGWAFD-HNSNBQBZSA-N	521.020	6.844	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1)c1ccc2ccccc2c1	101483599	QYIMGWFDCAUKBA-AJBULDERSA-N	526.065	6.682	50	50	KKGA	
CC1(C)O[C@H](COCc2ccccc2)[C@H]([C@@](O)(CO[Si](C)(C)C(C)(C)C)/C(=C/CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)O1	169834206	OFAMITABXAPFJQ-VGJLQGTQSA-N	711.218	9.446	50	50	KKGA	
CCCC[Sn](CCCC)(CCCC)[C@@H]1O[C@H](CC)[C@@H](CC)[C@H](CI)O1	254854630	IQUDTSMKMAHYIZ-STNJTCHJSA-N	573.188	7.356	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/C(Cl)=C/c3ccccc3)n2-c2ccccc2)cc(OC)c1OC	1891523	KGDFKIQRQYDUCP-YPLYMXTLSA-N	564.067	5.434	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OCc1c(F)cccc1Cl	2840545	TXIMXXRGVHGWDT-WHLCRQNOSA-N	530.983	6.275	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4230304	ADUDFAOGRUYYTP-WCMJOSRZSA-N	550.036	5.443	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)cc1	4259666	NSASOLUBCBSLCR-STBIYBPSSA-N	510.974	5.276	50	50	KKGA	
COc1ccc(/C=N\NC(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)cc1COc1cccc(Cl)c1Cl	32573546	ZOCYOQCMSSJFGU-KVDKWLBISA-N	525.476	7.132	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1	102274254	KVEKOXIKTCXIPS-TWKHWXDSSA-N	561.517	7.057	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)c(OC)c2)cc1	102284456	RPZHOBUNQYFVTB-UQRQXUALSA-N	510.675	7.074	50	50	KKGA	
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1	195751264	GSANOGQCVHBHIF-UHFFFAOYSA-N	519.085	5.029	50	50	KKGA	in-vitro
CCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCc5ccc(Cl)cc5)cc4)ccc32)cc1OC	1775976624	SFVABNHEERJAQV-JGCGQSQUSA-N	597.067	7.154	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccccc1OCc1ccc(Cl)cc1	2552603	RZERVACBDUFVTP-ATZGPIRCSA-N	575.473	7.770	50	50	KKGA	
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1	2737311	DDISZPFVNPVLJI-FMFFXOCNSA-N	556.655	5.424	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210593	OGQSOQNDZGCINA-OKCVXOCRSA-N	514.990	6.456	50	50	KKGA	
c1ccc(P(c2ccccc2)C(P(c2ccccc2)c2ccccc2)P(c2ccccc2)c2ccccc2)cc1	6845033	KYDFRUPZLLIHQE-UHFFFAOYSA-N	568.577	7.669	50	50	KKGA	
CC(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	118915817	AQAQAHBRFACMDO-INCWHYOWSA-N	619.674	6.541	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1	150564186	JFDPSNJMHMIYAM-PJUICVFASA-N	864.588	8.388	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cccc(Cl)c1Cl	2521819	ATZMYHHXTZKZFC-LAVRSZNUSA-N	561.219	5.464	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2OCc2ccccc2)c1	2531607	JQKZBXUJRLTAON-FDAWAROLSA-N	543.417	6.320	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4209698	YDROSYSQPZCOOK-WKULSOCRSA-N	537.797	6.004	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1	4231949	BVLKXVDXBMYLJU-UXHLAJHPSA-N	592.471	5.541	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)cc1	4302477	YXUKXAFBIMQKAF-ZJIVOUCISA-N	521.828	6.542	50	50	KKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1)c1ccc(Br)cc1	5402512	MUURPQVCYGGCQP-LQKURTRISA-N	523.818	6.226	50	50	KKGA	
COc1cnc(NC(=O)NC(=C(Cl)Cl)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)nc1	100855358	GBGSUJGPJUFVNG-UHFFFAOYSA-O	524.368	5.205	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1cc(Br)cc(Br)c1O	100858344	SKOKGBIBVUOFEY-QPJQQBGISA-N	608.790	5.957	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCC)cc1	102280374	HAHAWOHQTRYZIB-QCFMCPCVSA-N	630.624	7.334	50	50	KKGA	
C=C(CCO[Si](CC)(CC)CC)[C@H]1C/C=C2\CC[C@@H]([C@@H](OCc3ccc(OC)cc3)C(=O)[C@@H]1C)C2(C)C	169835410	GUKQPNLKPMMMMX-KJKJERHLSA-N	526.834	8.136	50	50	KKGA	
CC(=O)O[C@]1(C)CCC=C(C)C[C@H]2O[C@@H]1[C@@H]1C=C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]21	1501069193	BQRYOCXODSSRES-YPLCKKBUSA-N	544.808	6.343	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	2544316	IMZZCUNNUCUZNU-RDRPBHBLSA-N	578.444	5.233	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1ccccc1Cl	4283528	BDQTWEXFVGLOBP-UGGDBLJYSA-N	502.954	5.639	50	50	KKGA	
O=C(Nc1cccc(Cl)c1)/C(NC(=O)c1ccccc1)=C(\S)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101137040	YONRZDDINYRSAU-UHFFFAOYSA-O	594.096	6.802	50	50	KKGA	
CCCCC[C@@H](/C=C/[C@H]1[C@H](O[C@@H]2CCCCO2)CC(=O)[C@@H]1Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)O[C@@H]1CCCCO1	169982800	GGIODFRWUKSMTA-JEEPDOBLSA-N	614.940	8.778	50	50	KKGA	
O=C(c1ccccc1)N1c2ccccc2N2C(=O)[C@H](Cl)[C@]2(c2ccccc2)C[C@@H]1c1cccc(Cl)c1	221526105	WZLIMKCYPNOKBK-HRHHFINDSA-N	513.424	6.981	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Br)CC)CC[C@]4(C)[C@H]3CC[C@]12C	253502740	UKWGOBGGUGJZAH-NDFSOEDJSA-N	551.719	10.118	50	50	KKGA	biogenic
C=CCOc1ccc(Br)cc1/C=N/NC(=O)c1cc(Br)ccc1OCc1ccccc1	2506299	YTXHGOIGJQJUNZ-JFLMPSFJSA-N	544.243	6.119	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521786	CDZFUICNEZPSMT-KKMKTNMSSA-N	501.322	5.104	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2cccc(Cl)c2Cl)cc1	2531321	GNRNFQAPPIPWHI-FJEPWZHXSA-N	523.372	5.904	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2553410	LVMUKMVJVOTAGO-NSMFXTPDSA-N	510.977	6.302	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	4295857	QQSGRJULUBHNMV-ATZGPIRCSA-N	628.306	7.218	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2OCC)cc1	4330197	QUZHPMYLOLTEON-OJPXDDBDSA-N	510.974	5.274	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1	4355288	GFBOQIIMOAAMTF-FABQOPTDSA-N	658.332	7.308	50	50	KKGA	
C[C@@H](Oc1ccccc1Br)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	102308065	RSLORCAUUYGUJV-LYIFJOSZSA-N	557.853	6.454	50	50	KKGA	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCBr)CC[C@]4(C)[C@H]3CC[C@@]21C	118915788	WHLHUXVTEZCHGA-NNJJVJDCSA-N	521.624	8.725	50	50	KKGA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Cl)CCC)CC[C@]4(C)[C@H]3CC[C@]12C	118918029	ILSFDWKMTIXYBP-VNDOOHGZSA-N	521.295	10.352	50	50	KKGA	
N[C@@H](CSSC[C@H](N)C(=O)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1)C(=O)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1	150486960	GGDNOAWICIHSAW-KEAHXZLPSA-N	795.136	7.857	50	50	KKGA	in-vivo
CCOC(=O)C[C@]1(O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OCc2ccc(OC)cc2)[C@H]1C	169835307	KBHYUNKQIYRJRI-LEERYBEPSA-N	606.832	5.224	50	50	KKGA	
O=C(c1ccc(Cl)cc1)[C@H](CCCl)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O	239305985	GGTYPLKZSOKWJC-OPYAIIAOSA-N	556.273	6.060	50	50	KKGA	
COc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1OC	2338769	LPHLTRAUNRLVAI-UXHLAJHPSA-N	529.666	5.491	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(N)=C(C#N)[C@@H]2c1ccc(C(C)(C)C)s1	2380242	FGIVJRXKJUGCCW-RUZDIDTESA-N	530.763	7.189	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2530594	LSQCAMRIMZOGAE-RWUXAASISA-N	537.399	6.292	50	50	KKGA	
Cc1cccc(NC(=S)NNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(C)c(C)c2)N3)c1	2794272	XXJQEXKXSJXVCG-QUCCMNQESA-N	502.566	5.100	50	50	KKGA	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4327386	JGUPWBQNDMPHKI-OEZLLYBRSA-N	517.925	5.538	50	50	KKGA	
C/C(=N\NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1	8400061	FXFPEOOWHLDTFL-RWPZCVJISA-N	515.353	5.382	50	50	KKGA	
CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OCc4c(F)cccc4Cl)cc2)C(C#N)=C(N)O3)cc1	8846378	KVVOFBZOTPSCHO-DEOSSOPVSA-N	516.960	6.065	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4ccccc4I)cc3)sc2c1	102307057	LQLTUPJZFIZDFD-UVHMKAGCSA-N	590.826	6.151	50	50	KKGA	
BrC(Br)c1cc(C(Br)Br)c(C(Br)Br)cc1C(Br)Br	150385049	WNZJZWWTYRGCDI-UHFFFAOYSA-N	765.390	8.840	50	50	KKGA	
C=C[C@](C)(C[C@@H](OCSC)[C@]1(C)C2=C(CC=C2O[Si](C)(C)C)CC[C@H]1C)/C(=C/C)O[Si](C)(C)C	169830413	YLRARJSAOFOOMC-PHSIQMESSA-N	522.944	8.902	50	50	KKGA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	196040167	QAGNTHOJEGTRBR-DQAADWALSA-N	526.922	9.641	50	50	KKGA	
CC1(C)O[C@@H]2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=C(F)[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1	204090765	FGVFROJJJDOTDT-RJBDQUNGSA-N	684.924	8.698	50	50	KKGA	
CC(C)(C)OC(=O)N(CCNC(=O)OCc1ccccc1)C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	669371077	XNRRHIWFHLIJOZ-UHFFFAOYSA-N	596.958	7.562	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532111	TXADVFAHEDGZRN-VTNSRFBWSA-N	515.009	6.673	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4259976	PSEOJYDDOOKBEK-XJESCPFFSA-N	525.407	7.172	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCC)cc3)c(OC)c2)cc1	4327088	OLSCQTROFWLCQQ-NDZAJKAJSA-N	504.583	5.185	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)cc1	102281647	QSVRXCKHHHYCHZ-JGRMKTMXSA-N	551.728	6.572	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	102288737	BLXJOEIIPDHBTE-SMTCOIIISA-N	556.791	9.771	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OC)c1	102295364	POHHJJTXGRWKOA-NJZRLIGZSA-N	509.647	5.402	50	50	KKGA	
O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccccc1	106843696	URARFWYBOGFYMH-KBKYJPHKSA-N	611.630	5.522	50	50	KKGA	
N#CC(C#N)=C1c2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc2-c2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc21	150472184	GEYNUVNYSGMSDF-UHFFFAOYSA-N	696.402	6.643	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2)ccc1OC(=O)/C=C/c1ccccc1	2543154	OQHMCQCETISVGU-DPJDCKEZSA-N	506.558	5.657	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1	2543298	YCRMULRYTAPSCR-DPNNOFEESA-N	549.454	7.314	50	50	KKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2552581	JLNUUZIPFDYOBS-PPOKSSTKSA-N	528.564	5.971	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	2553686	CSNICQCAUWFWJC-JNIZBEHLSA-N	573.443	6.165	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1OC	4330999	AWTDUYXUECDHHO-DFXZQTDZSA-N	604.659	6.573	50	50	KKGA	
O=C(CCCCCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccccc1)N/N=C/c1ccccc1OC(=O)c1ccccc1	4527868	ADZNFWFYOGWXCZ-USKKBRKXSA-N	618.690	6.066	50	50	KKGA	
CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C(/C#N)C(=O)Nc3ccccc3)c2-c2ccccc2)cc1	100211688	IAAIOIHBRZLDNW-IADYIPOJSA-N	537.619	7.534	50	50	KKGA	
N#C/C(=C\c1ccc2c(c1)[C@@H]1CCC[C@@H]1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)O	115728768	GOTRYMLNXIJMCB-FTGCJQCPSA-N	508.621	8.055	50	50	KKGA	
C=C(C)[C@@]1(C)C[C@H]2C[C@]3(C)CC[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(S(=O)(=O)c2ccccc2)C1	169830609	ALOXLUSAXDMMRY-BKNMONHFSA-N	502.793	6.725	50	50	KKGA	
COCO[C@H]1C(=O)[C@H](C)[C@@H]([C@@]2([C@@H](OCc3ccc(OC)cc3)[C@H](C)O)COC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)CC[C@H]1C2(C)C	257356250	HAKLHXVTTQDZRE-VFNSPTNSSA-N	709.006	6.255	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Cl)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525051	YHFMMZUOMCRTSB-OAXPYICESA-N	521.295	10.208	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/c1ccc(Cl)cc1Cl	4528071	JDNNGWNAYALYTB-KKMKTNMSSA-N	662.096	6.851	50	50	KKGA	
CC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])cc2/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)CC1	8443200	QCOXMGIFPDYXEL-LFVJCYFKSA-N	550.667	5.771	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	102288788	NWYOORNYDBBCER-QCKNELIISA-N	512.760	8.679	50	50	KKGA	
CC1(C)[C@@H](N(O)C(=O)Nc2cccc(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1CCCCC(=O)N/N=C\c1cccc([N+](=O)[O-])c1	150414942	MHLSGAYSFCJSFC-UWCMXIFYSA-N	656.527	6.492	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)nnc2-c2ccccc2)cc1	150419215	WGNRLYRYTSZVTG-CCVNUDIWSA-N	631.350	5.806	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	229988705	VPRSOPJUGOXLRT-VUGKQVTMSA-N	654.413	9.280	50	50	KKGA	
CC(=NNC(=O)[C@@H](C)Sc1nnc(CNc2ccccc2)n1-c1ccccc1)c1ccc2ccccc2c1	252428113	QGYJANPAOFBLCK-JOCHJYFZSA-N	520.662	6.054	50	50	KKGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3Cl)c2[C@H]1c1cc2c(cc1Br)OCO2	718456	BLTATIXSLVABNA-INIZCTEOSA-N	506.143	5.093	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	2531731	DUJVKMGHMGHPRK-XKJRVUDJSA-N	569.228	6.007	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1	4210343	OKFJUYSDPAHWTQ-OCSSWDANSA-N	537.037	6.482	50	50	KKGA	
CCOC(=O)c1c(NC(=S)NNC(=O)c2csc3c2CC[C@@H](C)C3)sc2c1CCCCCC2	20168503	GAKILKVFPMKLJN-CQSZACIVSA-N	505.731	5.402	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1	100878410	CHJWSGDUIJWKOP-JFLMPSFJSA-N	541.420	5.782	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	102295305	HKOWKJVVENOTKT-AJBULDERSA-N	605.517	5.998	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	102316133	ROIUUSODVXYZQY-OCSSWDANSA-N	612.889	5.886	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(/C=C/[C@]1(O)CO[C@@H](c3ccccc3)O[C@H]1CCO[Si](C)(C)C(C)(C)C)C(=O)C2	169835208	PYSWCQYOSJAZDJ-YLTPEOLJSA-N	500.752	6.195	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(F)(F)F)n2-c2ccc(Cl)cc2)cc1	2252587	LIXPYCTYWSEVSH-AMVVHIIESA-N	545.974	5.858	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521799	CPXPDYKXXBPKSH-XAZZYMPDSA-N	585.469	5.512	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530304	NPXBADLSVJWFAT-RWUXAASISA-N	537.399	6.292	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1OC	2553691	YOJCOSOCAZRIJS-NNSKLCRTSA-N	532.980	5.647	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4347291	VANVEAKORONFJJ-BSWIISOKSA-N	576.263	7.590	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@@H]2[C@H](c3ccc(F)cc3)Nc3ccc4ccccc4c3[C@@H]2[C@H]1Cl	252427994	NCEGBIOURCENGN-ZFEJATOBSA-N	505.014	7.926	50	50	KKGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2[C@H]1c1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(F)cc4)c32)cc1	2192218	OGMRHIAQPIJOCU-ZEQRLZLVSA-N	586.562	5.181	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(F)(F)F)cc3)n2-c2ccccc2)cc1	2352947	YYXQEEKLCOQUNK-VTNSRFBWSA-N	537.611	6.493	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(Br)cc2)cc1	2531799	RAWVHXBBJXZNID-OCSSWDANSA-N	547.405	5.749	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2543201	DKHLBZXGBVIYGQ-RWPZCVJISA-N	509.400	5.629	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(C)cc4)cc3)cc2)cc1OC	2544223	QLYHXFYWRNWHRP-BIZUNTBRSA-N	524.573	5.574	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1cccc(Br)c1	3095210	IJDNKGOFOLYTOJ-LGJNPRDNSA-N	513.800	6.300	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4210588	HKPKETMYJIAFRX-KVSWJAHQSA-N	533.820	6.610	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232212	UNONBOLRKSLYPM-QXUDOOCXSA-N	614.079	6.286	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)c(OC)c2)sc2c1CC[C@@H](C)C2	4287568	FDIAGHBVIGOQFV-YANBLFITSA-N	632.522	5.673	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)cc1	4302479	YXUKXAFBIMQKAF-BRQOLZEGSA-N	521.828	6.542	50	50	KKGA	
Cc1cc(Cl)ccc1NCc1nnc(S[C@H](C)C(=O)N/N=C/c2ccccc2OCc2cccc(Br)c2)n1-c1ccccc1	150485429	PNBIOBMWKLHOQV-VRBYQNDVSA-N	690.067	7.814	50	50	KKGA	
COc1ccc(OCc2ccc(/C=N/NC(=O)c3cc(-c4ccc(OC(C)C)cc4)nc4ccccc34)o2)cc1	2103593	AADZZPLZUCKSCP-HNSNBQBZSA-N	535.600	6.634	50	50	KKGA	
COc1ccc(N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S(=O)(=O)c2ccc(C)cc2)cc1Cl	2174552	JPDMILCZHPOQOV-MUFRIFMGSA-N	583.022	5.171	50	50	KKGA	
COc1ccccc1/C=C/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1	2272901	SWDYEUJHWDQWHE-SZUNRCRHSA-N	538.460	6.157	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2cc3ccccc3cc2O)cc1	2531776	SHSJJQTYHROOJF-BIZUNTBRSA-N	504.542	6.080	50	50	KKGA	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2542429	JGUPWBQNDMPHKI-VBICMNQQSA-N	517.925	5.538	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl	2542572	VSTRBVNJLMPVJC-WKULSOCRSA-N	506.345	5.455	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210094	YMGPYGULHRHYSO-SGLLDBSVSA-N	615.107	7.279	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(Cl)c(Cl)c3)cc2OC)cc1	4335596	PUAIXPYGBVLGNJ-KPGMTVGESA-N	572.445	5.280	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1ccc(Cl)cc1Cl	100613439	OOVAURGHJKNKKB-UVHMKAGCSA-N	561.292	6.246	50	50	KKGA	
O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cc(Br)cc(I)c1O	150350836	WGWRZUKHWAUCHM-IGCPIRJNSA-N	711.768	5.576	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	169748267	QNPRMZLAAWKAPQ-GNECSJIWSA-N	787.990	7.753	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)ccc1OCc1ccc(Cl)cc1	2518736	HNUIMXONANFDKC-CCVNUDIWSA-N	500.382	5.368	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cl)cc1	2543936	QTURDRCTRDOMGP-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1	2544001	IDFURYRCTRVBPM-LQKURTRISA-N	529.818	6.265	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1)c1ccccc1Cl	2597746	RYTJNAUYKHPTLU-VTNSRFBWSA-N	569.828	6.800	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4229666	PTQUQLRMEMWZOV-LYIFJOSZSA-N	553.980	5.608	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)cc1	4296287	BXQPCRPDZVPKBV-XAZZYMPDSA-N	607.288	5.644	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	4360499	ZKZCPEKSDYGSMA-KBVAKVRCSA-N	610.835	6.507	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	102307694	KTFUXTLJMBFLMB-KCSSXMTESA-N	541.028	6.970	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C\c1ccccc1OC(=O)c1sc2ccccc2c1Cl	102309618	BOHVWSNXBBEAAJ-COEJQBHMSA-N	513.103	8.145	50	50	KKGA	
COc1ccc(NC(=O)/C(=C\[P+](c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)c2ccccc2)cc1[N+](=O)[O-]	104208535	XJZYSUPUISBHBY-QCKNELIISA-O	602.607	5.807	50	50	KKGA	
Cc1ccc(C(=O)N/C(=C\SCC(=O)c2ccc(Br)cc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	169714810	FQYFZZWLWDHZCX-MDAYZVFASA-O	651.586	7.896	50	50	KKGA	
COCO[C@H]1[C@@H](O)[C@@H](C)[C@@H]([C@@](COCc2ccc(OC)cc2)(OCc2ccccc2)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCc2ccc(OC)cc2)[C@H](Sc2ccccc2)/C=C2\CC[C@H]1C2(C)C	169835477	GINMBNMYPBPAPO-LJNLHXKASA-N	955.384	12.313	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257355709	CEQDUQUVPZBDDR-HBGPATFYSA-N	546.472	8.360	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543343	HKDLRXRCCMXPSD-MHDJOFBISA-N	583.855	7.218	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1	2543769	MDRBMGWRKLBRDR-KCSSXMTESA-N	573.443	6.328	50	50	KKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c([N+](=O)[O-])c1	106253836	BERYWQPFMHGDTN-VTNSRFBWSA-N	610.505	6.819	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(I)cc(I)c3O)n2-c2ccccc2)cc1	150390313	KPDHNKWSHBVMOS-UVHMKAGCSA-N	711.323	5.100	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	169745822	PGJKESPHANLWME-FTZVBZPOSA-N	970.194	9.689	50	50	KKGA	
COC(=O)[C@@]1(C)C[C@H]2C[C@]3(C)CCC(=O)[C@]3(CO[Si](C)(C)C(C)(C)C)[C@@]2(S(=O)(=O)c2ccccc2)C1	169830601	MELVNXNULAOFFV-HSQWPQDUSA-N	534.791	5.570	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H]2C[C@H]3[C@@H]4C[C@H](O[C@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1	169837694	JWRJIKYNFYCASB-GNYNQHOHSA-N	707.034	7.117	50	50	KKGA	
CC(=NNC(=O)[C@H](C)Sc1nnc(CNc2ccc(I)cc2C)n1-c1ccccc1)c1ccc(F)cc1	245253762	OBOPRPVDHANKTK-IBGZPJMESA-N	628.515	5.953	50	50	KKGA	
CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)[C@H](Br)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C	257349777	RBYRHDBWVSOLNG-SWKKESTCSA-N	597.587	5.650	50	50	KKGA	
COc1ccc(O/C=C/[C@@]23O[C@@H](C[C@@H]2O[Si](C)(C)C(C)(C)C)[C@](C)(Sc2ccccc2)C3=O)cc1	257358137	RWQHFFCPOHQOHA-BMNXSISTSA-N	512.744	6.640	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1	2530636	AFIKCSVLJULZJE-LQKURTRISA-N	529.818	6.265	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1cccc(Br)c1	3095188	AIMLFJYWHRDGPW-LGJNPRDNSA-N	513.800	6.300	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccc(Cl)c(Cl)c1	4210320	BRKHYNRGKPGLAM-KKMKTNMSSA-N	503.794	6.845	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)cc2)cc1	4261217	PUVBXHIKQWQENG-MUFRIFMGSA-N	533.378	5.359	50	50	KKGA	
O=C(COC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](Br)[C@@H](Br)C[C@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1	150402340	YTQJKMLBYMIGBT-UCDDGIFISA-N	625.313	5.820	50	50	KKGA	
CC1(C)[C@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)N/N=C/c1cc2ccccc2cc1O	827827426	DNLLWVDFRFFLDF-AEXCRMGKSA-N	666.738	7.272	50	50	KKGA	
C/C(=C/CC[C@H](C)C[C@@H](CI)OC(=O)/C=C(/C)[Sn](C)(C)C)COCOCC[Si](C)(C)C	1501069124	FCGXJXZCESWAJT-LQTOYKIYSA-N	673.337	7.239	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1OC	2585033	RWNYUXSOMKSPRA-KKMKTNMSSA-N	552.208	5.756	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(C)cc3)cc2)cc1	4282416	ZAZIMXWATFSUNW-KEIPNQJHSA-N	578.625	5.344	50	50	KKGA	
CCc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(NC(=O)c4ccncc4)cc3)c3ccccc3n2)cc1	8455939	AGLHTXKYSHRMEU-QLQYKETESA-N	513.601	6.266	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1CSc1nc(C)cc(C(F)F)n1	20353462	KSZRWIJGOKXZPQ-YPXUMCKCSA-N	511.381	6.094	50	50	KKGA	
C=CCOc1c(I)cc(I)cc1/C=C(/C#N)c1nc2ccccc2[nH]1	100418951	INYNPTTYWKADNK-JYRVWZFOSA-N	553.141	5.401	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	102285422	FOFGTUXGVKUORW-NJZRLIGZSA-N	563.964	8.473	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H](CCI)[C@](C)(CCI)[C@H]3CC[C@@]12C	257349022	KXOSGSAMSSIDCR-UCPQJMHHSA-N	626.489	9.574	50	50	KKGA	
N#CC1=C(N)N(c2cccc(Cl)c2)C2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)cs1	1432829	HBDWBROMSGXMPD-SANMLTNESA-N	512.038	6.104	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532313	PRESAWCHPJUGNC-IBBHUPRXSA-N	520.372	5.246	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	4210461	YTUSASLCDQDRNF-ZOFCZHPMSA-N	529.390	5.750	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)sc2c1CC[C@@H](C)C2	4260855	CRZBCLIUAIVWMO-JDBNZTBJSA-N	661.784	6.570	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4282167	ZEMWPDHENYYYDX-RWPZCVJISA-N	509.400	5.629	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2I)ccc1OC(=O)c1ccc(Cl)cc1Cl	4283560	VAAFGUVZSDFWMP-UVHMKAGCSA-N	583.209	5.980	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1	4302589	JTOSCCYTJRWPMD-UIUUPTCRSA-N	537.399	6.292	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)sc2c1CC[C@H](C)C2	4327074	QFAVRGLYIIMQDW-VLCQYKRPSA-N	584.094	5.379	50	50	KKGA	
C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4327187	PCPCDSMUAAEDSS-WOLHVBPDSA-N	546.761	5.148	50	50	KKGA	
Cc1cc(Br)ccc1N1C2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccsc2)C(C#N)=C1n1cccc1	12445894	WNCSGKREVVNGFU-DEOSSOPVSA-N	518.480	7.260	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1cccc(Cl)c1Cl	13239758	PSSTZHVZWYZKBW-KKMKTNMSSA-N	503.842	6.287	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)sc2c1	25584144	OPPNHCCYTUPWHU-IPPBACCNSA-N	504.974	6.319	50	50	KKGA	
C/C(=N\NC(=O)COc1c(Br)cc(Br)cc1Br)c1ccc2c(c1)CCCC2	97958576	MGUGJHGBMLYZCA-WYMPLXKRSA-N	559.096	5.772	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	102272861	QWPUZDFMWUWFRL-QNKGDIEWSA-N	541.519	8.737	50	50	KKGA	
O=C(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150340128	QDHLRGOEEBWEIB-FSZQNWAESA-N	830.100	9.030	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2cccc3c2O[C@@]24Oc5c(cccc5P(c5cc(C)cc(C)c5)c5cc(C)cc(C)c5)C[C@H]2CCC[C@H]4C3)c1	936069274	IYNVDHXMWJJRHM-SHKOVDRFSA-N	772.950	10.353	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl	2103673	GWZVXPJUMQJLSH-QUGAMOGWSA-N	531.399	6.600	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4232018	IXKFMOBRJYPPLX-KPGMTVGESA-N	632.909	6.439	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4335593	HYLZERIHUYYARS-YEVVNVGGSA-N	551.824	6.393	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1	4365839	GKFMVDVQCJGOQM-DPNNOFEESA-N	607.888	7.063	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)ccc1OC(=O)c1ccc(Cl)cc1	4527799	NUWNXWFJWQXYTL-DAGCGWHASA-N	705.551	6.220	50	50	KKGA	
CCc1nnc(NS(=O)(=O)c2ccc(N/C=C(\C#N)c3nc(-c4ccc(C)cc4)cs3)cc2)s1	95511663	FYFYCAVZIHWPPU-GHRIWEEISA-N	508.654	5.310	50	50	KKGA	
O=C(O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccccc1Cl)N2	101135048	ZBICCFULFLDWCM-RSEYPYQYSA-N	515.418	6.985	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1	102316452	NOUNFVUHIWCEAK-KKMKTNMSSA-N	549.208	5.372	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccccc1F)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	245237156	XQHJBDJTSLYBOM-VYTSZGCMSA-N	593.507	8.657	50	50	KKGA	
C[C@@H](CCC(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	253497773	QFTUAKDRYLKMFZ-APKCACDFSA-N	614.625	5.628	50	50	KKGA	
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(=N)O)C2=O	1569989249	OAUJLFPWRFHSNE-QUQSJCMDSA-O	891.079	7.320	50	50	KKGA	
O=C(NNC(=O)c1cccc(COc2cc(Cl)ccc2Cl)c1)c1ccc(Cn2cc(Cl)cn2)cc1	655126	NOHZCWFQQNJCPS-UHFFFAOYSA-N	529.811	5.545	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c4ccccc4cc4ccccc34)n2-c2ccc(C)cc2)cc1	2594062	CNSXXEPYNTUTDV-QXUDOOCXSA-N	557.679	6.800	50	50	KKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)c1	3102463	DSQJINXZZZBYJD-RWPZCVJISA-N	509.400	5.629	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4260765	BJDZRCAXGNPIDF-CIMVZPIYSA-N	521.400	6.674	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1	4283025	NISGIZOWANMFFA-AMVVHIIESA-N	602.323	6.700	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4365459	SGMBHHDISBNPNY-VTNSRFBWSA-N	549.410	6.564	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	102273744	LGNPZSRMKUUGOX-WWPAEEJGSA-N	574.633	6.564	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	102288072	GICRDPBGRFEFIE-VFCFBJKWSA-N	501.465	7.039	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	102316928	XTJHDCGHUICSGX-JJNGWGCYSA-N	541.176	9.271	50	50	KKGA	
CC1=C(C)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O	137893611	ZFUDULLGKXSPPH-UHFFFAOYSA-N	537.704	7.906	50	50	KKGA	in-vitro
Cc1cc(Cl)ccc1NCc1nnc(S[C@@H](C)C(=O)N/N=C/c2ccccc2OCc2cccc(Br)c2)n1-c1ccccc1	150485424	PNBIOBMWKLHOQV-TYPZOYLUSA-N	690.067	7.814	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	252428286	WSVGRSLQYIDBPC-JZKJGTHSSA-N	580.877	7.857	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](Br)C(=O)[C@H](Br)C[C@]4(C)[C@H]3CC[C@]12C	257346703	QPEUNNHJRQSZCH-SBVYREMISA-N	544.456	8.424	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3Cl)n2-c2ccccc2)cc1	2326669	JMASLHZBJHCXRH-MUFRIFMGSA-N	549.056	6.036	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4229972	LDZYLKXQEWJUEG-OKWPKLMVSA-N	544.607	6.556	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1OCc1ccc(Cl)cc1	4283610	LJTPRNXLOMBZMQ-HNSNBQBZSA-N	577.081	5.469	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1	4292384	KPMHRWJIMGYXOS-UGGDBLJYSA-N	547.405	5.748	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@H]1c1cccnc1	12360549	AOCWTSWENFSRJF-QHCPKHFHSA-N	505.456	5.813	50	50	KKGA	
CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)N/N=C/C=C/c1ccc([N+](=O)[O-])o1	98052558	JTUXTPWYZXWOIB-OPHXOCFESA-N	630.445	5.580	50	50	KKGA	in-vitro
CC(=O)C1=C(C)NC(SCC(=O)c2cc(Cl)ccc2Cl)=C(C#N)[C@H]1c1ccc(Br)cc1	100542356	TXXWLOSRXWIPEK-JOCHJYFZSA-N	536.278	6.657	50	50	KKGA	
O=C(O)CC[P+](CC[P+](CCC(=O)O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	100696811	XDDJVNHSFVJPNE-UHFFFAOYSA-P	544.568	5.273	50	50	KKGA	
CCCCCCCCCCCc1nnc(SCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)n1-c1ccccc1	150583196	DMFRPKOGSHGPNQ-AUGOTPMTSA-N	646.257	8.456	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2cccc(Cl)c2)cc1OC	2544358	IGWCBUYWOGHFDQ-OKCVXOCRSA-N	518.953	5.259	50	50	KKGA	
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(C=O)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	60292473	AHLWZBVXSWOPPL-RGYGYFBISA-N	614.820	5.960	50	50	KKGA	
O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1	196108219	AXMSEDAJMGFTLR-LQDDJWCHSA-N	690.764	6.674	50	50	KKGA	
Cc1cc(Cl)ccc1NCc1nnc(S[C@H](C)C(=O)NN=Cc2ccccc2OCc2cccc(Br)c2)n1-c1ccccc1	252428079	PNBIOBMWKLHOQV-HSZRJFAPSA-N	690.067	7.814	50	50	KKGA	
COc1ccc([C@H]2O[C@@H]3[C@H](O2)[C@H]2CC[C@@](O)(C(OCc4ccccc4)=C[C@@H]4[C@](O)(CO)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]34C)C2(C)C)cc1	1501069272	AMCHJVKVPIAIOE-KRNSOZPESA-N	694.982	7.290	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(C)cc2C)N1	729220	NQNFTHDLLFXJLC-MHZLTWQESA-N	513.688	6.624	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1	1234797	QZGCZGWHXYKCSB-XMMPIXPASA-N	565.518	6.217	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1	1770511	HKJOHUQHWYJDQF-JFLMPSFJSA-N	536.455	5.256	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)ccc1OCc1ccc(Cl)cc1	2531238	RHKZBXBIHQGMFC-ZCTHSVRISA-N	516.981	5.862	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532182	YTDXLVHYTBQCLG-FABQOPTDSA-N	535.987	5.746	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1Cl	2544076	ZDAOZVNGTBLMTL-MHDJOFBISA-N	564.425	5.645	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(Br)cc1	2584192	WOPFMBDGCIOWOH-UVHMKAGCSA-N	561.292	6.246	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1	4335743	RFDCWUOWSIPXLJ-PJAVDKHJSA-N	576.241	5.357	50	50	KKGA	
C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4347402	ZXRNSBPCZUFAAK-BPDRYHAWSA-N	552.370	6.192	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	4360326	SOIHYUVINIKKCJ-IXORVSQSSA-N	501.764	5.239	50	50	KKGA	
O=P(OC[C@H](Br)CBr)(OC[C@@H](Br)CBr)OC[C@@H](Br)CBr	40454356	PQYJRMFWJJONBO-XHNCKOQMSA-N	697.613	5.620	50	50	KKGA	in-vitro
CSC1=NC(c2ccc(Cl)cc2Cl)=N[C@@H](O)[C@H]1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101015653	BDOVNZCRNMXEPD-IAPPQJPRSA-N	550.471	6.196	50	50	KKGA	
O[C@@H](N/C(=C/c1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	102312415	HJOYCOVOZZRHPB-QHMSYBPDSA-N	521.020	6.913	50	50	KKGA	
Cc1cc(Br)c(Cl)cc1NC(=O)CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239247992	XVCLCVIGELIOOK-JWIFSJIDSA-N	639.610	5.688	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCc5ccc(Cl)cc5)cc4)ccc32)ccc1OCc1ccccc1	1775965300	SNOXMCMVWCHEIZ-QNGWXLTQSA-N	659.138	8.334	50	50	KKGA	
Cc1ccc(P(=O)(CCCP(=O)(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1	2919477	DTBPMFZPZQCHBD-UHFFFAOYSA-N	500.559	6.638	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1	4259520	QOGHRJUDKHMODO-HNSNBQBZSA-N	629.467	5.408	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1	4335841	QPWUEXJHPFAIFA-QXUDOOCXSA-N	649.542	5.608	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1	9199200	RRHYMKITLFJJMS-WPWMEQJKSA-N	521.002	5.437	50	50	KKGA	
O=C(CCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	150649704	FTVHBRLKDSLHEP-BVDSKRDUSA-N	803.291	7.728	50	50	KKGA	
O=C1C=CC23C[C@H](Br)[C@H](Br)CC2(C1)C[C@@H](Br)[C@@H](Br)C3	216462877	KUZYCFUEWQYXHT-HRASCPFESA-N	519.897	5.130	50	50	KKGA	
O=C(CCCCCl)Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(NC(=O)CCCCCl)ccc12	1857795454	IJWSCFORDFHKEG-UHFFFAOYSA-N	522.476	7.750	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1	2531580	QDXVFDWXDIJELK-LQKURTRISA-N	539.382	5.014	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	2543777	ORPPBBFHHRSXIS-IPPBACCNSA-N	593.261	5.853	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1	4283043	SPMJTQVPCCVKNT-HNSNBQBZSA-N	599.713	5.534	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3c(OC(=O)c4ccccc4)ccc4ccccc34)cc2)cc1	4360596	DISHFKMJJOYEGO-KEIPNQJHSA-N	514.581	6.710	50	50	KKGA	
COc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3cccc(Br)c3)c3ccccc23)c(OC)c1	20247424	PRVUNDCAGXJFDV-CPNJWEJPSA-N	516.395	6.015	50	50	KKGA	
COc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccccc3)C(C(=O)Nc3ccccc3OC)=C(C)N2)c([N+](=O)[O-])c1	59596623	QCHSXAVRGBFVHZ-MUUNZHRXSA-N	585.642	5.319	50	50	KKGA	
CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	85536990	KASDHRXLYQOAKZ-XDSKOBMDSA-N	810.466	5.719	50	50	KKGA	fda
CC(C)CC(=O)N[C@H](Oc1ccc(/C=N/NC(=O)c2cc3ccccc3cc2O)cc1)C(Cl)(Cl)Cl	100083405	WDMLWWPAUWVCTA-GHSKZQDZSA-N	536.843	5.547	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(Br)cc3)n2-c2ccccc2)cc(OC)c1OC	100318014	MGOASKFOCURTHV-STBIYBPSSA-N	596.507	5.355	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	102294546	BXNZBMSVTBFATK-FMFFXOCNSA-N	505.634	6.265	50	50	KKGA	
N#C/C(=C\c1cc2cc(Br)ccc2nc1Cl)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	106169886	LTTGSLWHTPWGQN-LPYMAVHISA-N	528.862	8.505	50	50	KKGA	
C=CC[C@@H](CC(=O)C[C@H](O)C[C@H](C[C@H](COCOCC[Si](C)(C)C)OCOCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1	169834426	VVIHGWGWUNEWAB-JRTLPCBOSA-N	885.300	9.446	50	50	KKGA	
C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@H](F)[C@H](F)C(F)F)O[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H](F)[C@H](F)C(F)F	225753033	XODVQHYWYSGHAZ-FIQHERPVSA-N	918.587	12.429	50	50	KKGA	
CCCCCCCCCC(=O)Oc1ccccc1N1C(=O)[C@@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O	239347120	MDPZZBPTEDDDCX-YRXWBPOGSA-N	557.323	6.159	50	50	KKGA	
C/C(=N\NC(=O)[C@H](C)Sc1ccccc1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2	245246066	GYMBMQSAEYUVIX-XAINFJARSA-N	502.083	7.188	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](Br)[C@H](Br)CC[C@]4(C)[C@H]3CC[C@@]12C	257349197	MJONUVUVBROXRW-HKCRGBGDSA-N	530.473	9.245	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Cl)c3Cl)n2-c2ccc(C)cc2)cc1	1818107	CKORYBMLCUTPFJ-CCVNUDIWSA-N	510.450	6.100	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)C(=O)Nc1cccc2ccccc12	2553032	JYNAMMKTWYSUGI-OKCVXOCRSA-N	527.989	6.016	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Cl)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	3178743	UQWRPPGHTUPPAM-KBVAKVRCSA-N	505.401	6.915	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	4283208	VXGXUOVCKJRBTR-MUUPNBPSSA-N	541.818	6.937	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCC)cc3)c(OCC)c2)cc1	4327368	RWRIGBZVOTYOTC-AJBULDERSA-N	534.609	5.411	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCC)cc3)c(OCC)c2)cc1	4330252	YOSAFSQUIAPFKP-NJZRLIGZSA-N	518.610	6.036	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O	33354591	NJDGHAOSIZMNOO-UHFFFAOYSA-N	503.684	6.122	50	50	KKGA	
COc1ccc2nc(/C(C#N)=C\c3cc(OC)c(OCC(=O)Nc4ccc(F)cc4)cc3Br)[nH]c2c1	59617156	QAIIQWUWVGLXJG-SXGWCWSVSA-N	551.372	5.563	50	50	KKGA	
CO[C@H]([C@@]1(O)[C@@H](CCO[Si](C)(C)C(C)(C)C)CCC2=CCC[C@@]3(C)[C@@H]2[C@H]31)P(=O)(c1ccccc1)c1ccccc1	169834972	OACAEBDMNCWCDE-UKROHQSHSA-N	580.822	7.499	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Br)cc2F)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1	707175	FYCZGPYDSJTVQW-HXUWFJFHSA-N	517.196	5.655	50	50	KKGA	
COC(=O)c1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2ccc(C(C)C)cc2)C2=C(CCCC2=O)N1	1114663	OZJYRJFWGPWNOF-SANMLTNESA-N	515.635	5.398	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c(O)c1	1817732	YVAUIFFZCRFENO-STBIYBPSSA-N	535.073	5.382	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	2542888	AKTHQLOOWCMSNP-XODNFHPESA-N	579.234	5.463	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCC)cc2)cc1	2543078	GHKBXBGDTUJJFB-OGLMXYFKSA-N	525.399	5.620	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nc4ccccc4n3Cc3ccccc3Cl)ccc21	5359393	VTWODOXDJQZYKM-DPNNOFEESA-N	552.103	7.108	50	50	KKGA	
c1ccc([P+](CCCCOCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	101042380	LUMUPAZWPZJKRZ-UHFFFAOYSA-N	638.772	8.162	50	50	KKGA	
CC(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118915815	AQAQAHBRFACMDO-CDNSLPAJSA-N	619.674	6.541	50	50	KKGA	
CC(C)(C)[Si](OCCN1CCN(Cc2cc(F)cc(Br)c2)CC1)(c1ccccc1)c1ccccc1	230554361	HDPMASSJLUPYNN-UHFFFAOYSA-N	555.608	5.282	50	50	KKGA	
C/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(NC(=O)c2ccc(Br)o2)cc1	673371	ILQRKCOELXSRFU-MZJWZYIUSA-N	507.344	5.412	50	50	KKGA	
C=CCOc1ccc(Br)cc1C(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	2506333	XLDXQVLLJFOVQG-JFLMPSFJSA-N	513.775	5.650	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2531180	USNBRUAJPURREZ-FDAWAROLSA-N	573.399	5.417	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cccc4ccccc34)cc2OCC)cc1	4287516	BDCOMYYGPPTLAC-ZCTHSVRISA-N	512.562	5.386	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)/C=C/c1ccccc1	4347478	OKQNYTLTHMKQLL-LPSBLRHSSA-N	559.416	5.759	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1cccc(Oc2ccccc2)c1	51075637	LSOPKGWPGIKGPE-FDAWAROLSA-N	527.049	6.773	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)c(OC)c1	102269583	GLPZYYPDTYAQGV-ZTKZIYFRSA-N	531.491	7.048	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2cccc(C)c2)ccc2ccccc12	102274661	SDHFEMFBYRAJPQ-QNKGDIEWSA-N	515.654	6.074	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	102276309	IQADZXNTPOPBNO-YQCHCMBFSA-N	542.676	7.496	50	50	KKGA	
Cc1cc(=O)oc2c(C)c(OC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c(C[C@@H](Br)CBr)cc12	150643010	KSCUXXINKIVARU-HYBUGGRVSA-N	676.402	6.633	50	50	KKGA	
C/C(=C\[C@H](C)C[C@@H](CI)OC(=O)/C=C(\C)[Sn](C)(C)C)OCOCC[Si](C)(C)C	169837827	GSBADCQWTMNWCJ-PJBDXVLBSA-N	631.256	6.416	50	50	KKGA	
Cc1ccc([C@H](O[Si](C)(C)C)C(n2nnc3ccccc32)(n2nnc3ccccc32)n2nnc3ccccc32)cc1	195813042	FIMPTCYQGNUJAS-LJAQVGFWSA-N	559.710	5.529	50	50	KKGA	
COc1ccccc1NCc1nnc(S[C@H](C)C(=O)NN=C(C)c2ccc(Br)cc2)n1-c1ccccc1	245239862	MSIYWOHZNYBADG-LJQANCHMSA-N	579.524	5.672	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C[C@H](C)I)CC[C@]4(C)[C@@H]3CC[C@]12C	253506163	RPNZXKGKNPDEGJ-PFSPQGEVSA-N	582.651	9.153	50	50	KKGA	
C/C(=C/CC[C@@H](C)C[C@H](CI)OC(=O)/C=C(/C)[Sn](C)(C)C)COCOCC[Si](C)(C)C	1501069154	FCGXJXZCESWAJT-NWHDRMQTSA-N	673.337	7.239	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C(\C)c1cc2ccc(N(C)C)cc2oc1=O	2325809613	OQVNNAAYIFGFMB-WGPBWIAQSA-N	511.751	7.961	50	50	KKGA	
Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccc(Cl)cc3)c(Oc3ccc(Br)cc3)nc12	1109367	GVGJUCWBFXYYCU-DEDYPNTBSA-N	556.825	5.550	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543717	PMTHZBDMNJCFBT-FJEPWZHXSA-N	536.371	5.463	50	50	KKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	102276383	HZZWOEXVIBMPGR-AWSUPERCSA-N	514.622	6.716	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccc(Br)s3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2	2188780	XJZQDOQEOLMGHF-OAQYLSRUSA-N	586.577	6.568	50	50	KKGA	
COC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2	2381271	GHUBZCWQQWKGFH-QFIPXVFZSA-N	522.070	6.008	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)sc2c1CC[C@@H](C)C2	4261339	NCLQHLKNZIGVJY-MUUPNBPSSA-N	598.077	5.020	50	50	KKGA	
C/C(=N\NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1)c1cccc(NC(=O)c2ccoc2C)c1	8399902	GQMOETZSSHEBJB-FJEPWZHXSA-N	526.376	6.473	50	50	KKGA	
CC(=O)N/C(=C(/S)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100297304	UUIZBKDBTGTOSI-BYYHNAKLSA-O	521.067	6.619	50	50	KKGA	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)NC(SSC3=N[C@@H](c4ccc(OC)cc4)C[C@H](C(F)(F)F)N3)=N2)cc1	136985682	BZVIHNXGWZHIBJ-IYWMVGAKSA-N	578.604	6.428	50	50	KKGA	
C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)NN=C(C)c1ccc(Br)cc1	245238916	CLDJBPFHIBQWLE-UHFFFAOYSA-N	549.498	5.624	50	50	KKGA	
Cc1ccc([N+](=O)[O-])cc1N1C(N)=C(C#N)[C@H](c2cccc(Cl)c2)C2=C1C[C@H](c1ccccc1)CC2=O	2090730	HOAKQWJHPHMEJG-DCFHFQCYSA-N	510.981	6.255	50	50	KKGA	
COC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccc(F)cc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCCC2	2188835	IDKMZJISBFTJQP-QHCPKHFHSA-N	519.642	5.884	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)cc1	2521203	PASXXQGQTJTJQT-JVWAILMASA-N	509.356	5.006	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1	2543866	WLDOPWYDZNRVKO-SSVJFZKPSA-N	501.366	5.529	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(-c3ccccc3)cc2)N1	3998261	VLVCEWDLAKKLNQ-PMERELPUSA-N	547.705	7.366	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4282323	JEQQKDBHFGPSDQ-NXYZXBHKSA-N	501.764	5.239	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)sc2c1CCCC2	4295974	NIKGHEWCHOJGAC-FJEPWZHXSA-N	570.067	5.133	50	50	KKGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4326724	KWMDHXDYMPJOAY-QNVXDBMFSA-N	669.315	6.074	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCCC(=O)N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1	4527580	NUHFHYQJHKQFOR-JILWXUFLSA-N	636.749	6.413	50	50	KKGA	
O=C(CCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	150650233	TXXYAZNTVSNOAH-FXBANDFYSA-N	762.455	7.201	50	50	KKGA	
O=C(O[C@H](CCCl)C(=O)c1ccc(Cl)cc1)c1ccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)cc1	229848159	WVFPBCISKAFBSS-VCWDAVCJSA-N	564.465	6.451	50	50	KKGA	
CCOC(=O)c1c(CCCBr)n(C)c2cc(Br)c(OCc3ccccc3)cc12	230551505	NYTICPFBBBWDGP-UHFFFAOYSA-N	509.238	6.024	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@@H](c3c(ccc4ccccc34)N[C@H]2c2ccc(F)cc2)[C@H]1Cl	252427993	NCEGBIOURCENGN-PWYBXAIBSA-N	505.014	7.926	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2[C@@H]2O[C@@H]2[C@]2(C)[C@H]3C[C@@H]3O[C@@]4(OC[C@H](C)C[C@@H]4Br)[C@@H](C)[C@@H]32)C1	257348771	IRGXIYGEVPSGHA-XJTXVMEZSA-N	551.562	5.725	50	50	KKGA	
O=C(NC(=CSc1ccccn1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	1857801088	CIEDZHJKCICPPN-UHFFFAOYSA-O	517.614	6.397	50	50	KKGA	
O=C(NC(=Cc1ccc(F)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	1857801089	JWYYZJIIACMINO-UHFFFAOYSA-O	502.549	6.548	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1c(F)cccc1Cl	1111431	ZDEMOTQDPXZSAV-CLYVBNDRSA-N	500.957	6.267	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(C)(C)C)cc3)n2-c2ccc(OC)cc2)cc1	2327630	SEEYKNPQCSZUDJ-UXHLAJHPSA-N	529.666	5.491	50	50	KKGA	
O=C(COc1ccc(F)cc1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	2519968	ZATWCNOMVIMHJP-HNSNBQBZSA-N	520.564	5.787	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1cccc(Br)c1	2521202	AELUVCWAZZMMAL-FDAWAROLSA-N	559.416	6.020	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1	4287055	BGJZCOCPJUBXPS-HVMFUDPSSA-N	516.981	6.029	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	4335668	POBGBZVMNMLWMX-BIZUNTBRSA-N	515.009	6.514	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	4372523	CXXMQTQJQVHHDL-IXORVSQSSA-N	593.215	5.191	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(N)N(c3cc(C(F)(F)F)ccc3Cl)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	5945611	WXXNCSRDLLCABJ-QHCPKHFHSA-N	561.988	6.325	50	50	KKGA	
CCSc1sc(CC)cc1[C@H]1C(C#N)=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C1C(=O)CC(C)(C)C2	27550566	VHZHLPMHFUPEPX-QFIPXVFZSA-N	508.669	6.272	50	50	KKGA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)C[C@H](c2ccc(OCCCC)cc2)[C@@H]2C(=O)OC(=O)[C@H]32)cc1	252694386	JYGVBDUPDUESNF-XBNVWBQGSA-N	516.634	6.291	50	50	KKGA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)C[C@@H](C)Cl)CC[C@]4(C)[C@H]3CC[C@]12C	1857524903	XROACRVMHWKIOK-FGGZTNHESA-N	651.008	9.928	50	50	KKGA	
Cn1c2ccccc2c2cc([C@@H]3C(C#N)=C(N)N(c4cccc(Br)c4)C4=C3C(=O)CCC4)ccc21	2104941	WGMITIAYOSRYRP-HHHXNRCGSA-N	523.434	6.399	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(Cl)cc2)cc1	2354370	MUGCMZKYLQTHPX-VULFUBBASA-N	506.975	5.047	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2520005	GVIQBMVXGSKOIC-OCSSWDANSA-N	501.970	5.739	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2ccc(N(CC)CC)cc2)nnc1-c1ccc(Br)cc1	2522011	LSGSOKBVLJPVDA-JFLMPSFJSA-N	541.519	5.372	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1cccc(C)c1	2531431	FBEXQVHLAGOUTA-LQKURTRISA-N	507.384	5.234	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2571707	LJDSEMDXCNORJV-LUOAPIJWSA-N	512.176	6.049	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1	4259562	JYGSPJLWFOBCMD-XZYGTATASA-N	641.105	6.514	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(C)cc1	4259583	CCWMDMWBEVQOLM-VJLPIKFPSA-N	624.329	7.200	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4261168	IWDKYDIFNXFTLU-VTNSRFBWSA-N	564.063	5.833	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4282948	VRHULPZZZZOEOF-JNIZBEHLSA-N	557.444	6.561	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1OC	4283145	ZTAMOBOBMGFFFX-WCMJOSRZSA-N	545.979	5.127	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4283532	SNMBDWQWRDFBSD-AABVJFSESA-N	622.302	7.811	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OCC)c2)cc1	4360084	CJMNAMZKHHBHKR-KBVAKVRCSA-N	559.446	6.319	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1ccccc1Cl	9113642	HXWWRKFZQHDBCX-NDZAJKAJSA-N	518.086	6.518	50	50	KKGA	
CCOc1cc(/C=N\NC(=O)c2cc3cc(Br)ccc3o2)cc(I)c1OCc1ccc(F)cc1	150490056	BBZQBALLRZLNSQ-DBFSUHOCSA-N	637.243	6.681	50	50	KKGA	
C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H](F)[C@H](F)C(F)F)O[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H](F)[C@@H](F)C(F)F	225753051	XODVQHYWYSGHAZ-WRWGMCAJSA-N	918.587	12.429	50	50	KKGA	
C=CCn1c(SCC(=O)NN=Cc2ccccc2OCc2cccc(Br)c2)nnc1-c1cccc([N+](=O)[O-])c1	253470692	WRLMVLRQMQPKFZ-UHFFFAOYSA-N	607.490	5.623	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)cc1Cl	2542672	IBSLBVPVRJYXDQ-ZKJHFGPLSA-N	532.336	5.047	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccccc1Br	4210211	HJHSCCZMFDMCLH-LGJNPRDNSA-N	513.800	6.300	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)cc2)cc1	4259577	JNGWLOWQSLMFOO-FIVGTLCHSA-N	536.628	6.669	50	50	KKGA	
O=C(COc1ccc(Cl)cc1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4282684	GDOZBYNJGGNFGS-HNSNBQBZSA-N	537.019	6.301	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)sc2c1CC[C@H](C)C2	4327035	JDVIRAAYPQTALO-QUQJVCFCSA-N	626.529	5.429	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1OC	4330420	BVBUWPIFNOJJBG-OSOATCBPSA-N	548.595	6.147	50	50	KKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/c3cc(I)cc(I)c3O)nc3ccccc32)cc1	5359082	DWSUKHWSEBPJQY-KKMKTNMSSA-N	682.325	5.550	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1cccc(OCc2ccccc2)c1	51075733	BANNFMYEVXLOBY-KCSSXMTESA-N	541.076	6.559	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccccc3Cl)n2-c2ccc(Cl)cc2)cc1	101514758	FIUBSHXXTGNRLE-LQKURTRISA-N	526.449	5.882	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)ccc1OC(=O)c1ccc(Cl)cc1	150590112	SNCOHGZOLWLMFN-PJUICVFASA-N	775.686	8.170	50	50	KKGA	
Cc1ccc(N2C(=O)[C@@H]3SC(N)=C(C#N)[C@H](/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)[C@@H]3C2=O)cc1	170620891	HUSONRRFIFIIQC-LOYLGAHUSA-N	536.440	6.190	50	50	KKGA	
Cc1cc(Cl)ccc1NC(=O)CCC(=O)NN=Cc1ccccc1OCc1ccc(Br)cc1	245239338	HYRNGJILWWOWLQ-UHFFFAOYSA-N	528.834	5.859	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)ccc3O)nnc2-c2ccccc2)cc1	1872641	GVEJCVCEXGQEBC-JFLMPSFJSA-N	552.454	5.044	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1	2543216	RIQVIUOLTQAEJT-CVKSISIWSA-N	526.343	5.129	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)ccc1OC(=O)c1cccc(Br)c1	2543270	SCUZTKIFCXQADS-KCSSXMTESA-N	573.443	6.328	50	50	KKGA	
C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@H](O)[C@H](OCc3ccc(OC)cc3)[C@H]3CC[C@@](O)(/C(OCc4ccccc4)=C\[C@H]12)C3(C)C	169836662	MIXLVDPTOJWMEM-PYDOIQORSA-N	662.984	8.586	50	50	KKGA	
Cc1cc(I)cc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	250956880	MQUWKNXIIOYLCQ-JYBMQGPYSA-N	621.884	7.455	50	50	KKGA	
CC[C@@H]1CCC=C(C)[C@](O)(c2ccccc2)[C@@H]2C[C@H]3[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1	1501069207	KVYDBGDEUCBFTP-MPJHCTTCSA-N	564.883	8.181	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	1857777570	DAZIGOPASNJPCJ-UZELHSFTSA-N	787.990	7.753	50	50	KKGA	
Cc1ccc(C)c(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c1	2506336	SJJHTRBWVYQKAK-UVHMKAGCSA-N	515.791	5.468	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2543794	SYOMRCMHPOTSMU-VPUKRXIYSA-N	583.653	5.509	50	50	KKGA	
Cc1cc(Br)c(NC(=O)COc2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2)cc1C	9187158	BBJXGQFGOOCGOJ-CPNJWEJPSA-N	501.384	6.024	50	50	KKGA	
CCCCCCCCCCCCSC(=S)SSC(=S)SCCCCCCCCCCCC	101239727	UUNRYKCXJSDLRD-UHFFFAOYSA-N	555.088	12.246	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(C)cc1	102316847	VDEXXXQSYOTOPK-MDAYZVFASA-N	599.654	9.688	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1cccc(Br)c1)c1ccc2c(c1)OCCO2	150352568	SRICXWCKNPAWPY-KKMKTNMSSA-N	639.094	5.728	50	50	KKGA	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=C1/S[C@@H](Cc2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1	150457633	NZEBUJYTGQFTMY-JSIHEXFSSA-N	617.750	6.930	50	50	KKGA	
CC(C)[Si](O[C@@H]1C[C@](O)(C2(O)CCCC2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C	169833979	BVCLJYKNSXLAPQ-RBUURGHLSA-N	633.148	8.742	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1	648507	OOIJPYOYNODUKQ-DEOSSOPVSA-N	529.438	5.812	50	50	KKGA	
O=C(Oc1cccc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	2521663	OXUNCHVXUQXRBH-VTNSRFBWSA-N	569.828	6.800	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4260694	UOWGPWIDIOOMMF-BKATUZMVSA-N	648.723	6.768	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1	4261332	ZUHUMIJGSXNIIU-KCSSXMTESA-N	554.990	5.209	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1	4296396	RRGXBYYOVJSRGD-WCMJOSRZSA-N	609.502	5.358	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CCC3)cc1COc1cccc(C)c1C	8455942	PJRYULXPKZECQX-SSEXGKCCSA-N	585.060	6.757	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1cc(Br)ccc1OCc1ccccc1	43190545	PAUPCKWJBRPYCQ-RPPGKUMJSA-N	508.199	5.864	50	50	KKGA	
COc1ccc(CO[C@@H](COCOCC[Si](C)(C)C)C[C@@H](CC(=O)N(C)OC)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1	169834486	KDOUCRYWMXNXCV-SZAHLOSFSA-N	696.046	6.655	50	50	KKGA	
COc1ccc(CO[C@@H]2[C@@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H](CCS(=O)(=O)c3ccccc3)[C@H]2O[Si](C)(C)C(C)(C)C)cc1	169836232	AWFILIAFFLBAKI-XSRGSHBZSA-N	679.081	8.260	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/C=C/c3ccccc3[N+](=O)[O-])n2-c2ccccc2)cc1	2357492	SAVZZFAGUHSMIX-OZYKOFIASA-N	540.649	6.048	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)Cc2cccc3ccccc23)cc1	2553644	GUJDZIPDNVXKBR-UXHLAJHPSA-N	531.406	5.913	50	50	KKGA	
COc1cccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1	9113732	QWKVNCJJMCFEHQ-TWKHWXDSSA-N	513.667	5.873	50	50	KKGA	
CCSc1sc(CC)cc1[C@H]1C(C#N)=C(N)N(c2nnc(SC(C)C)s2)C2=C1C(=O)CCC2	12413194	ABUMIOBMCAPDBW-SFHVURJKSA-N	517.771	6.079	50	50	KKGA	
COc1ccc(/C=C\C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(C(C)(C)CC(C)(C)C)cc3[N+](=O)[O-])cc2)cc1	106055633	OPGRCOARPKXRFP-DLSXSQJYSA-N	587.673	6.465	50	50	KKGA	
CCCCCCCCCC(=O)Oc1ccccc1N1C(=O)[C@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O	226872265	MDPZZBPTEDDDCX-RDGPPVDQSA-N	557.323	6.159	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccccc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	239121301	JRTFKKBQPBWHEV-DNQXJSMESA-N	575.517	8.518	50	50	KKGA	
C/C(=C/CC[C@H](C)C[C@H](CI)OC(=O)/C=C(/C)[Sn](C)(C)C)COCOCC[Si](C)(C)C	1501069125	FCGXJXZCESWAJT-WKTWNDKZSA-N	673.337	7.239	50	50	KKGA	
N#CC1=C(N)N(c2cc(Cl)cc(Cl)c2)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2	667817	JBOTVFCQCIBSSI-DNOBIOAJSA-N	530.411	6.421	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2531208	PEYPYAZFEBZSGG-KEIPNQJHSA-N	544.563	5.807	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@H](C)C2	4229956	YJLUPRXESGMGJV-PUGILMICSA-N	624.140	6.226	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4cccc(Cl)c4)cc3)cc2)cc1	4230043	MOYXCTZZEUWDSE-UXHLAJHPSA-N	548.020	5.432	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4282302	YLNZQKYYRKJKKZ-UCXQNJRISA-N	555.428	6.264	50	50	KKGA	
C/C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=N\N=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	102311884	KMKSSFCWGWSXHI-AVLPFNLUSA-N	566.492	8.201	50	50	KKGA	
CC1(C)[C@H]2CC[C@]1(C)/C(=N\NC(=O)c1cc3n(n1)[C@H](C(F)(F)C(F)(F)F)C[C@@H](c1ccc(F)cc1)N3)C2	245240554	QCDAPCLAWUINIF-RYHVACJVSA-N	527.513	6.250	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3Br)nnc2-c2ccccc2)cc1	1821541	KENJPUPGARGIQK-JVWAILMASA-N	536.455	5.338	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)n2-c2ccc(Cl)cc2)cc1	1826190	ZDFAFEZRGGKYOR-UVHMKAGCSA-N	557.419	5.400	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)cc2OC)cc1	4230196	DSKVXZNFEZLRSU-IZHCQNPVSA-N	566.654	6.678	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(OCC)cc3)ccc3ccccc23)c(OC)c1	4330224	MZIQRNZRAUGIML-FMFFXOCNSA-N	538.600	5.724	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1cc([N+](=O)[O-])ccc1Cl	9015261	NBLGYGPIPRRKLB-RPPGKUMJSA-N	514.394	5.542	50	50	KKGA	
COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1	9187075	FZLNNRSQAHNHFT-LICLKQGHSA-N	505.328	5.885	50	50	KKGA	
FC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI)C(F)(F)F	59993018	PFUMSKSNQXXFNY-UHFFFAOYSA-N	540.004	6.117	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1	150556862	OKYLNZQYRWRLML-FADJLKOXSA-N	646.623	6.953	50	50	KKGA	
C[C@H]([C]1[CH][CH][CH][C]1c1ccccc1P(C1CCCCC1)C1CCCCC1)P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	169731032	HKEYNFZOPYMXDW-RUZDIDTESA-N	821.687	13.179	50	50	KKGA	
Cc1cc(Br)ccc1NC(=O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239203361	SFGVSKXRNGQQKD-IXFQNSDBSA-N	605.165	5.034	50	50	KKGA	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210629	BDOJSXGLSZCOBI-FYDYWCEBSA-N	523.954	5.600	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4230142	QNWCENFIAXPEEH-HCCYYSAZSA-N	574.681	6.825	50	50	KKGA	
COc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1	8916671	HOBPKWSWQZYDMF-TWKHWXDSSA-N	513.667	5.873	50	50	KKGA	
N#CC1=C(N)N(c2nnc(SCc3ccc(Cl)cc3)s2)C2=C(C(=O)CCC2)[C@@H]1c1ccsc1	12374470	CEJGVQIAMFCSND-LJQANCHMSA-N	512.085	5.850	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2)cc1	100614030	RZCOUDYYKGBHCA-ZCTHSVRISA-N	574.707	5.049	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	229917982	HVEKKIFYJCDJLJ-HSFZTUJDSA-N	644.407	9.825	50	50	KKGA	
O=C(O)[C@@H]1[C@@H]2C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]2c2cc(Cl)cc3c2N1C[C@@H]1CC=C[C@@H]31	239432760	WJEJCBPKPWKMSC-BJELLTSWSA-N	517.434	6.067	50	50	KKGA	biogenic,in-vitro
O=C(O)c1cccc2c1N[C@H](c1ccccc1Br)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	245247576	WHONIVQSYJOJLV-DBBHOVQTSA-N	559.869	7.094	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)[C@H]1c1ccc(Br)cc1	1199337	YZCQDWHPHWLABY-JOCHJYFZSA-N	501.833	6.004	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cc(C)c(Br)cc2C(C)C)ccc1OC(=O)c1sc2ccccc2c1Cl	4210099	HTAPMHOBDGPEAD-HIWRWHBISA-N	629.960	7.506	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4261061	CWIOAYXSJWNBCP-XZYGTATASA-N	641.105	6.514	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4327539	NZDGBUOXVQNHQZ-XKDHGLLFSA-N	683.544	7.928	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	25504460	ZNCJMKHLQMEYKA-AASYHSMQSA-N	521.386	6.238	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OC)c1	102274137	URRWOPVDAYDHNM-RUMWWMSVSA-N	539.673	5.410	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)ccc1OC(=O)c1ccccc1I	150352663	CFNVAYRXMFFWMH-DPNNOFEESA-N	642.534	6.762	50	50	KKGA	
CCCC[Sn](CCCC)(CCCC)C1=C[C@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O1	169834550	KEFKVVAZTPCBBJ-IJBXMQGASA-N	519.431	7.040	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1cc([N+](=O)[O-])ccc1Cl	2349529	CCPYOWVVFWBNPK-LGJNPRDNSA-N	527.393	5.392	50	50	KKGA	
Cc1cc([C@H]2C(C#N)=C(N)N(c3cc(C(F)(F)F)ccc3Cl)C3=C2C(=O)CC(C)(C)C3)c(C)s1	2520968	UTBOLQIVHOTUDB-NRFANRHFSA-N	505.993	6.978	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2532155	ADWBQFHLEBIBEW-KEIPNQJHSA-N	544.563	5.807	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2I)cc1	4230242	YTOYPQHPADNTOU-DHRITJCHSA-N	563.189	5.345	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)ccc1OC(=O)c1ccc(C)cc1	4258687	YLLOMHNYEMFCAP-DPNNOFEESA-N	629.467	5.326	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1	4260579	POQVCQDCCBVQEW-MUFRIFMGSA-N	517.379	5.659	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4335832	MPNKKXDMYWYSAQ-GBZMZUKSSA-N	646.310	7.656	50	50	KKGA	
COc1ccc(NC(=O)N(O)[C@@H]2N(c3ccc(OC)c(Cl)c3)C(=O)N(CC(=O)N/N=C\c3ccco3)C2(C)C)cc1Cl	106365552	GIEFGZAKCOTKDS-FHABADQPSA-N	619.462	5.024	50	50	KKGA	
CC(C)(C)[Si](C)(C)OC[C@H]1OC([C@@H](O)c2ccccc2)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	169830903	BLGPZMLMXVEKSH-VIJSPRBVSA-N	595.058	8.805	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](Br)C(=O)[C@H](Br)C[C@]4(C)[C@@H]3CC[C@]12C	257346704	QPEUNNHJRQSZCH-ZCSZHPBCSA-N	544.456	8.424	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccs4)ccc32)ccc1OCc1ccccc1	1775965195	MCKBGBZTLAYUCY-MUUNZHRXSA-N	524.598	6.163	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)cc1	2531774	OUHNEDZDYJEODY-FDAWAROLSA-N	565.611	5.065	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1cc2cc(Br)ccc2o1	4209969	RFBQOXPNEJRAGL-XODNFHPESA-N	553.821	7.047	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)cc2)cc1	4210553	FNQHEGPHTBSBNO-KCSSXMTESA-N	549.410	6.455	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(C)cc3)cc2OC)cc1	4259869	JIPGFQPSYNYKSL-HPNXWYHWSA-N	622.678	5.743	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4287295	KIYSXRLMAUDXOG-NXYZXBHKSA-N	501.764	5.239	50	50	KKGA	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4295862	PECAQXHNLCLSEV-BPDRYHAWSA-N	552.370	6.192	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccccc1Cl	4296121	GQLUQKVBJIIYCQ-YDJQKXNPSA-N	528.992	6.152	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OCC)c2)sc2c1CC[C@@H](C)C2	4347270	HYSMZSQNNHCNJF-LKEJLJCRSA-N	646.549	6.063	50	50	KKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)c1	4354857	JSYGOAVPIMRFSO-QXUDOOCXSA-N	550.611	6.086	50	50	KKGA	
O=C(CCCCCCCCC(=O)N/N=C/c1ccccc1OCc1ccccc1)N/N=C/c1ccccc1OCc1ccccc1	4527899	KDACOBHZYKVSDJ-SDOZPZOWSA-N	618.778	7.566	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/c1ccco1	4528072	USTLXENRWACJJB-FSJBWODESA-N	583.167	5.137	50	50	KKGA	
ClCCOCn1c2ccc(I)cc2c2cc(I)ccc21	6445376	QOVAIBGWYSKUKK-UHFFFAOYSA-N	511.528	5.217	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	102316464	CNMFWGNVUDKSJT-FEZSWGLMSA-N	513.122	8.491	50	50	KKGA	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3ccc(/N=C/c4ccc(OS(=O)(=O)c5ccc(C)c([N+](=O)[O-])c5)cc4)cc3)cc2)cc1[N+](=O)[O-]	150346238	FRWCWJOFBOIIRZ-HLVKTBDNSA-N	757.759	6.170	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)O[Si](c1ccccc1C)(c1ccccc1C)c1ccccc1C	169816153	NMUXKLNQVBIADN-UHFFFAOYSA-N	584.961	9.383	50	50	KKGA	
C=C[C@](C)(C[C@@H](OCSC)[C@@]1(C)C2=C(CC=C2O[Si](C)(C)C)CC[C@H]1C)/C(=C/C)O[Si](C)(C)C	169830410	YLRARJSAOFOOMC-NTURGPKESA-N	522.944	8.902	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2	229858461	DKCUFYMGCPOQLU-SGNWYVHDSA-N	660.104	7.547	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@@H](c3cccc(Cl)c3N[C@H]2c2cccc(Cl)c2Cl)[C@@H]1Cl	252428067	PETWMMKMJJBZEY-FIGLVXKNSA-N	540.299	8.594	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521771	UGWLMUSDVHYTTG-CCVNUDIWSA-N	501.366	5.449	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1I	2532275	OMPPKWMGUIJZGO-DHRITJCHSA-N	563.189	5.345	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1	4231398	RPIDFIKOKIXANY-QNKGDIEWSA-N	517.633	6.500	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3cccc4ccccc34)cc2OCC)cc1	4303206	LQZNYINPJMXCLJ-MAZFOTSLSA-N	526.589	5.774	50	50	KKGA	
CCCS/C=C(\NC(=O)c1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	97976871	IFIWZCOKXRHUNT-BYNJWEBRSA-O	517.054	7.006	50	50	KKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3cccc(OCc4ccccc4)c3)[nH]n2)cc1	102300467	SLQFLZSMPUEILV-GZZLJNBRSA-N	524.665	7.159	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	102317021	FBJYYLTZUMEIDY-JBASAIQMSA-N	529.519	7.820	50	50	KKGA	
CC(C)(C)[Si](O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)(c1ccccc1)c1ccccc1	257356956	LGVMGESIRRQLTP-BIWOKPJGSA-N	526.837	7.464	50	50	KKGA	
Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(=C(C#N)C#N)c1cc(S(=O)(=O)Nc3ccccc3C)ccc1-2	1876628	YVACHYXKZHCENQ-UHFFFAOYSA-N	566.664	5.735	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1	2542509	UQAFRJOOWNEVTF-UGGDBLJYSA-N	502.954	5.639	50	50	KKGA	
CCOc1cc(Br)cc(/C=N/NC(=O)/C(=C/C=C/c2ccccc2)NC(=O)c2ccccc2)c1O	2920492	RONGWWOCQJLVJF-BITPVIJNSA-N	534.410	5.031	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2I)cc1OC	4283602	NRDUSIGOZUEPDU-LGJNPRDNSA-N	609.214	5.054	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccccc1	4287450	YXKRGUPEGHNZSS-BVHMBLIXSA-N	508.574	5.889	50	50	KKGA	
CC(C)c1ccc(/C=N/NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)cc1	4528094	YHZQEEAPQMFWDT-RWPZCVJISA-N	635.287	6.668	50	50	KKGA	
O=C(N/N=C(\CCCCl)c1ccc(Br)cc1)[C@H](Sc1ccccc1)c1ccccc1	20509266	SVZLEOGTSMZJPV-OYZFAQQFSA-N	501.877	6.822	50	50	KKGA	
Cn1c2ccccc2c2ccc([C@H]3C(C#N)=C(N)N(c4cccc(Br)c4)C4=C3C(=O)CCC4)cc21	100665208	FOJAJIJPZIZKMM-MHZLTWQESA-N	523.434	6.399	50	50	KKGA	
COc1cc(/C=N/NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl	150364145	NJAIKMGMTYDBKM-QNVXDBMFSA-N	709.421	7.137	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1OCc1ccccc1	150429241	ATKLNJIVBFAXLP-HNSNBQBZSA-N	628.552	6.527	50	50	KKGA	
O=C(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	164404807	QDHLRGOEEBWEIB-YGIVHSIPSA-N	830.100	9.030	50	50	KKGA	
CC(C)O[P@@](=O)(c1ccccc1)c1ccc2c(c1)OCCOCCOc1cc([P@@](=O)(OC(C)C)c3ccccc3)ccc1OCCOCCO2	169714809	ZDGJRESWDLQNHF-WLTNIFSVSA-N	724.724	6.257	50	50	KKGA	
O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)Nc1ccc(Br)cc1Cl	239038734	DUWZDKNDIGKAOQ-MVXJNQHVSA-N	625.583	5.379	50	50	KKGA	
O=C(c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239412585	SXBUQXZOBWJRFK-ICLQIGHVSA-N	824.158	5.482	50	50	KKGA	
N#CC1=C(N)C(C#N)(C#N)[C@H](c2cn(Cc3ccc(Br)cc3)nc2-c2ccccc2)[C@@H]2CCCC=C12	648566	LRPAIYCBRLCAFC-BVAGGSTKSA-N	535.449	5.955	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc(OC)c1OC	1739863	XAYSGXPHAJVQHX-FMFFXOCNSA-N	579.682	5.870	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1	4209907	WSVPGHMKWSMSOR-KBVAKVRCSA-N	567.063	6.491	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccccc1	4229910	LVFRIXRAVVJYSP-KCSSXMTESA-N	557.006	5.269	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4282667	CYAQYTRMMYDPGA-VTNSRFBWSA-N	619.859	5.663	50	50	KKGA	
COc1ccc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4282681	NFRUFOZVTRPHNE-UZWMFBFFSA-N	502.574	5.891	50	50	KKGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4326783	BWMROLZTDQQBFI-KPGMTVGESA-N	608.390	5.869	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	102284004	TXTZVBYBCZQDSV-QLQYKETESA-N	598.571	7.853	50	50	KKGA	
O=C(N/N=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2c3ccccc3cc3ccccc23)cc1)c1ccccc1	105528490	BQJJQZOVGUPUEC-GTRAVTASSA-N	544.658	8.113	50	50	KKGA	
COCOC/C(C)=C/CCC1(CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CCC[C@@]4(C)[C@@H]3[C@H]4C2=O)SCCCS1	169831246	FQDXTOFUHSTABA-YKNOFKLSSA-N	609.027	9.022	50	50	KKGA	
O=C(O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc(Cl)cc1Cl)N2	229917254	JVOXJBSAUYYKES-AEXWLAFLSA-N	549.863	7.638	50	50	KKGA	
CS[C@]1(CO[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@H]1C[C@]21O[C@H]2C[C@H]3C(CO[Si](C)(C)C(C)(C)C)=C[C@H]2C(=O)[C@H]31	257356353	HOEGSOQATMIZLI-QOFSELBLSA-N	562.965	7.237	50	50	KKGA	
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	2391578	XRIUWPPDIXYKJJ-OCSSWDANSA-N	554.455	6.137	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3cccc4ccccc34)cc2OC)cc1	2531880	HGXJRYDLIFOSLC-QCLOQBNLSA-N	512.562	5.384	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2cccc(Br)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2585006	QETODZJUCALKTM-UVHMKAGCSA-N	536.209	6.138	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)c1cccc(Br)c1	4261175	CIWKDAFNLIGGMP-DWTYDGOPSA-N	528.200	5.594	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2OCC)cc1	4287318	LPPPMHSOKLQGMQ-OJPXDDBDSA-N	510.974	5.274	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	4360101	PKSPXUKQXPUCTR-VVNQULFPSA-N	545.035	6.424	50	50	KKGA	
CCN(CC)C(=O)c1sc(NC(=S)NNC(=O)[C@H](Sc2ccccc2)c2ccccc2)c(C(=O)OC)c1C	59603038	GVYIAJADHHLCTP-JOCHJYFZSA-N	570.762	5.176	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	100668175	MKQGVDFIWAQZCU-JFLMPSFJSA-N	541.420	5.782	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)cc2OC)cc1	102316388	PEOCNYZIHWWPBD-KCSSXMTESA-N	544.991	5.919	50	50	KKGA	
O=C(NC(=C(SCc1ccccc1)SCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	169712938	MVBYRUGVGVRSOM-UHFFFAOYSA-O	652.845	9.404	50	50	KKGA	
C/C(I)=C/C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@H](C1=O)[C@@H]23	169832729	ONMIWKKQELEXSH-YRYKNHBQSA-N	514.564	7.305	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(OCc2ccccc2C#N)c(I)c1	1128672	IAFOIFQXGPKABT-QHCPKHFHSA-N	551.384	5.193	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc3ccccc3c2)c(Br)c1	1146291	PXABCBRYQJYLHR-VWLOTQADSA-N	501.380	5.996	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1	2199113	JZWZZGQITJHNEZ-RWPZCVJISA-N	526.449	5.882	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C(C)C)cc3)nnc2-c2ccc(Cl)cc2)cc1	2325202	RIFHFAWQQDWPDX-MUFRIFMGSA-N	504.059	6.262	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	2506404	QYHYGQUIMUEHQI-PXGAOIJESA-N	505.785	6.174	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1	2506494	XLXFOMPLUGIETP-OLEKTWNESA-N	575.459	6.446	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2530630	IPINPNUZNQYYSO-RWPZCVJISA-N	527.802	5.579	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)c1	2542838	WCKMRZHWCDNEPG-XKJRVUDJSA-N	563.235	5.164	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1OC	4347231	UMGRIABCBUTGHJ-ROZPFKJRSA-N	577.431	5.756	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	102280900	QSCRWIJATNSDFC-STKMKYKTSA-N	525.665	6.312	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(OC)cc2)c1	102283376	YBICVHNYEUSAJL-DNGXXSEMSA-N	536.757	8.626	50	50	KKGA	
Nc1c(Br)cc(Br)cc1C(=O)N/N=C/c1ccccc1OCc1ccccc1	4231482	UQOPPDAQIGKDKS-BRJLIKDPSA-N	503.194	5.137	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4259232	FSZXHKFCERMBLC-QUWDIVFYSA-N	548.614	7.055	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4296297	ZNQYHGHLQNTQFS-ATZGPIRCSA-N	611.482	5.373	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc2OCC)cc1	4365834	LCLOZLNHISDFBA-QXUDOOCXSA-N	573.045	6.700	50	50	KKGA	
CCCOc1cccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(CSCc4ccco4)c3)c3ccccc3n2)c1	8456068	KOMHKWZLMYFMPD-QXUDOOCXSA-N	565.695	7.490	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)c(Cl)c1)C(n1cccc1)=C(C#N)[C@]21C(=O)Nc2ccccc21	12402275	XUKSSXYZVCOMOB-LJAQVGFWSA-N	512.972	6.026	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCCC)cc2)c(OC)c1	102294614	LDYKABSEYNXVEN-STKMKYKTSA-N	553.700	5.800	50	50	KKGA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)[C@H](Cl)C(=O)Nc1cc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1Cl	150391152	BSRSTPOVPHILDP-KDXMTYKHSA-N	847.899	10.783	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	575432135	JCCWPNDXSMAHGZ-FTZVBZPOSA-N	970.194	10.101	50	50	KKGA	in-vitro
COc1ccc(Br)c2c1C(=O)C(Br)(Br)CC[C@H]2Br	3107088	FADJPARDZRTMTR-SSDOTTSWSA-N	505.826	5.356	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210905	MKUZYKDFZGQHMR-OPLPFDMTSA-N	585.081	7.367	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	4360505	ISQFJRMCVVIBBL-KBVAKVRCSA-N	502.929	6.041	50	50	KKGA	
O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N/N=C/c1cc(I)cc(I)c1O	150457497	JIYSGARBGWEEMD-KIBLKLHPSA-N	718.405	6.141	50	50	KKGA	
CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1	195953270	SGMOYJVAUPZOQY-DEOSSOPVSA-N	503.715	5.260	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)C(=NNC(=O)c1cc(-c3cccs3)nc3ccc(Br)cc13)C2	253487707	OKWUBPVBFJOMQS-LFPIHBKWSA-N	562.511	5.526	50	50	KKGA	
COc1ccc([C@@H]2O[C@@H]3[C@H](O2)[C@H]2CC[C@@](O)(/C(OCc4ccccc4)=C\[C@@H]4[C@](O)(CO)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]34C)C2(C)C)cc1	257355394	AMCHJVKVPIAIOE-MEJSVKANSA-N	694.982	7.290	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC5=C([Si](C)(C)C)CC[C@@H]5C[C@]4(C)[C@@H]3CC[C@]12C	257355932	DQBDMVMCCNBUEW-JOYFCJFNSA-N	500.960	9.613	50	50	KKGA	
CCCCCCCC[C@H](Br)[C@H](Br)CCCCCCCC(=O)OC[C@H](O)CO	1501017424	XXBCOZLVGAZRSV-HSALFYBXSA-N	516.355	5.891	50	50	KKGA	
CCOc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1O	2347945	LTHFMNKIRXQTRX-UXHLAJHPSA-N	529.666	5.579	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530608	BGODZHJZXZIKHM-QUQJVCFCSA-N	541.818	6.937	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc3ccccc23)cc1	2543883	DBNWLRXPDQZHPE-MUFRIFMGSA-N	533.378	5.359	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209434	NUQJWRVZSKJBIK-DPNNOFEESA-N	571.054	7.125	50	50	KKGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1	4261193	RCTZRXGBCWVDQZ-ALQBTCKLSA-N	593.043	5.542	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2OC)cc1	4282252	WXEFJWLTAHAGRA-NNSKLCRTSA-N	559.446	6.318	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)ccc1OC(=O)c1cccc(Br)c1	4302669	GSXZEIQMQQTCHM-ATZGPIRCSA-N	644.305	6.918	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@@H](C)Oc1cccc2ccccc12	4335717	SZCJEGBKYOOJIY-ZXAKHJNPSA-N	531.406	6.048	50	50	KKGA	
COc1ccccc1C(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101011601	UBKWRSOCIUCUIF-UHFFFAOYSA-O	507.377	6.023	50	50	KKGA	
CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)NC(=O)CCOCCOCCN=[N+]=[N-]	214947940	BZLKQVQAFKXCQH-UHFFFAOYSA-N	504.821	5.248	50	50	KKGA	in-vitro
Cc1cc(Cl)ccc1N[C@@H](C)C(=O)NN=Cc1ccccc1OCc1cccc(Br)c1	245241047	WPJMQNDWTGLUGZ-KRWDZBQOSA-N	500.824	5.941	50	50	KKGA	
Cc1ccc(P(c2ccc(C)cc2)c2cccc3c2O[C@@]24Oc5c(cccc5P(c5ccc(C)cc5)c5ccc(C)cc5)C[C@H]2CCC[C@H]4C3)cc1	936069275	QGOSBHUTQQGVPA-YDBHJEANSA-N	716.842	9.119	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	1432032	UMSWORPDVOSAKL-RUZDIDTESA-N	503.480	6.239	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)ccc3O)nnc2-c2ccc(Cl)cc2)cc1	2389028	ZEUKZFXBACASKD-UVHMKAGCSA-N	556.873	5.607	50	50	KKGA	
C=CCOc1ccc(Br)cc1C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	2506260	SRSOXEQKWOTIEQ-RWPZCVJISA-N	543.801	5.659	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OCc1ccc(Cl)cc1	2543786	ZIBKGAXSEQHSNN-KBVAKVRCSA-N	584.481	6.146	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)cc2)cc1	4282778	ISFZPOIHIJXGGS-XICOUIIWSA-N	607.490	7.326	50	50	KKGA	
N#C/C(=C\c1cc(Br)ccc1OC(=O)c1cccc2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1Br	150477705	VHUPOFGXDWSYEV-LDADJPATSA-N	621.241	7.038	50	50	KKGA	
O=C(NNC(=O)[C@H]1[C@@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)C1c2ccccc2Oc2ccccc21	225636417	LIUUITMRHMPARO-SNINSWTHSA-N	611.092	5.234	50	50	KKGA	
O=S(=O)(Sc1cc(I)ccc1Cl)c1cc(I)ccc1Cl	334162802	RTYPXNRRWBZPFN-UHFFFAOYSA-N	571.026	5.684	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2Br)cc1)c1ccc(Br)cc1	3112260	CACVHYYTZVDZBL-ZMOGYAJESA-N	502.162	5.195	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4261246	OILJVYMLBJPWHW-MWBNBJEGSA-N	641.105	6.432	50	50	KKGA	
C/C(=N\NC(=O)c1sc2cc(C)ccc2c1Cl)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1	8455907	CBJRFQOWPCWWSA-IBBHUPRXSA-N	560.890	7.341	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1F)C(N)=C(C#N)[C@@H]2c1ccc([N+](=O)[O-])s1	15022806	XDHGQSPCMXUGND-LJQANCHMSA-N	517.380	5.499	50	50	KKGA	
COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12	97951178	UOKBFXAVNQEABB-UHFFFAOYSA-N	542.404	5.757	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)nnc1-c1ccc(Br)cc1	98050410	KOCYTSTZWMVYBB-WCMJOSRZSA-N	606.546	6.114	50	50	KKGA	
Cc1cc(NC(=O)CCCCCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c(C)cc1Br	239165128	NMRCQAZVYBNJKU-IUOSPEFCSA-N	619.192	5.343	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccccc1Br	660191	VDERABQVYWNHCH-HSZRJFAPSA-N	509.400	5.488	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	2543733	RWZIWTZOSBQPLD-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	2674733	VYTQPOHWJUZVDA-LQKURTRISA-N	503.352	5.351	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209340	GRUUBKCWICQBPA-HNSNBQBZSA-N	587.053	6.717	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4209710	YRFWFXDQGXHIHE-AXVACJNXSA-N	528.992	6.056	50	50	KKGA	
C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210255	SZWSKCRYIBIUOS-FYDYWCEBSA-N	523.954	5.600	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2Br)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	4283397	VNLCPMZABSJADX-KPGMTVGESA-N	612.263	6.958	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1Cl	4302519	GIUAZUYCMLZRSP-AHDSZGRNSA-N	551.426	6.682	50	50	KKGA	
N#C/C(=C\c1cc2cc(Br)ccc2nc1Cl)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	100365030	OSLCETFDQDPBAE-MKMNVTDBSA-N	521.654	8.145	50	50	KKGA	
CCCCCCCCCCCc1nnc(SCC(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)n1-c1ccccc1	150636830	KQOYLSAGXZITBD-SBWWSWLISA-N	702.346	9.670	50	50	KKGA	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@@H]2C=C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]12	169837754	WGYYETFZULUKSR-MUKCTIOOSA-N	546.824	6.484	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/C(Br)=C/c1ccccc1	1862735	HNWYORVBNAWWTL-SAUAZSOMSA-N	597.336	6.327	50	50	KKGA	
N#CC1=C2NC(=O)c3c(sc4c3CCCCC4)N2C2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1Cl	2185993	ATBCCWUNPJGMBR-FQEVSTJZSA-N	510.446	6.413	50	50	KKGA	
N#CC1=C(S)N[C@](O)(c2ccccc2)[C@@H]([n+]2ccc3ccccc3c2)[C@@H]1c1ccc(Br)cc1	2190316	JHNMEQVTHLWGNP-OBDYRVMHSA-O	515.456	5.328	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	2520003	GYIWDFJVJFTXLI-QXUDOOCXSA-N	504.561	6.754	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)COc1ccc(Cl)cc1Cl	2532278	SENOBQZGPJWUTI-KKMKTNMSSA-N	536.209	5.813	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1)c1ccc(Br)cc1	2553460	DLMBRBRTCBAUJG-KBVAKVRCSA-N	563.835	6.665	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4229971	LDZYLKXQEWJUEG-IWSKFZNNSA-N	544.607	6.556	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(OCC)cc3)cc2OC)cc1	4230330	BWQJCLFQZFKWLE-GUBAARJWSA-N	652.704	5.833	50	50	KKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)cc2)cc1	4287189	FKILGDJYLJYCHB-MUFRIFMGSA-N	503.396	6.019	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)cc1OC	4303021	MFHOQXONPAWUCO-ZBNAGYFTSA-N	603.469	6.270	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4330158	XVXWTFRKFOWIID-RPPGKUMJSA-N	566.633	5.613	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccccc1[N+](=O)[O-])N2	229854050	INDBPULSIXDSCZ-FUWIRAOVSA-N	523.998	6.744	50	50	KKGA	
Cc1ccc(NCc2nnc(S[C@@H](C)C(=O)NN=Cc3ccccc3OCc3cccc(Br)c3)n2-c2ccccc2)cc1	245253919	SSHDVIWRDSHGJW-DEOSSOPVSA-N	655.622	7.160	50	50	KKGA	
Cc1ccccc1P(c1ccccc1C)c1ccccc1P1[C@@]2(C)C[C@]3(C)O[C@](C)(C[C@@]1(C)O3)O2	685965956	RTLXHCKHEDGJLB-WZHVLXQMSA-N	504.547	5.904	50	50	KKGA	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C(Cl)Cl)nc3cc(-c4ccc(C)cc4)nn23)cc1	1857800612	KLPYKODAVIPZEC-UHFFFAOYSA-N	504.443	5.273	50	50	KKGA	
Cc1c(Cl)cccc1N1C2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc3c(c2)OCO3)C(C#N)=C1n1cccc1	1432012	AWVWZZBOXRXXQL-HHHXNRCGSA-N	512.009	6.818	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(Br)cc1	1818116	DKVTXSKALZJYHM-VULFUBBASA-N	526.847	5.593	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccc(Br)c3)cc2OC)cc1	2531595	PNIVQQVZCZBUBG-JVWAILMASA-N	511.372	5.230	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4ccn(Cc5ccc(Cl)cc5)n4)cc3)sc2c1	102306872	CMPQVKGAHAQJJI-IBBHUPRXSA-N	579.465	6.445	50	50	KKGA	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)cc1	220966190	NDJAXBLYCJOETR-VUTHCHCSSA-N	500.576	5.106	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)c(OC)c1	2542431	HIDPEQSMYRGVEK-BIZUNTBRSA-N	508.574	5.634	50	50	KKGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc1	4282314	ZHCBBMGWLNTJLT-ALQBTCKLSA-N	637.494	5.652	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3)cc2OCC)cc1	4287089	LTHLJMVSELLFOE-ZCTHSVRISA-N	512.562	5.386	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1cccc2ccccc12)c1ccc(Cl)cc1Cl	4296315	STUDSXQZBJYTJV-VTNSRFBWSA-N	513.380	7.283	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)cc1	13208777	LLGTZRLYMUBZDL-STBIYBPSSA-N	506.075	5.827	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1	102316211	YZWCBEGBHHIWBE-ROMHNNFLSA-N	566.783	8.635	50	50	KKGA	
O=C(N/N=C\c1cc([N+](=O)[O-])cc(Br)c1OC(=O)c1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	150352607	LZJATJHPUCKPNE-VZPAUZKNSA-N	657.433	5.226	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3cc(I)cc(I)c3O)nnc2-c2ccc(C(C)(C)C)cc2)cc1	150406123	LBKJCJZCFNBJNC-IBBHUPRXSA-N	767.431	6.398	50	50	KKGA	
CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/NC(=O)c3ccc(-n4c(C)ccc4-c4ccccc4)cc3)c2-c2ccccc2)cc1	150489302	KVGBPWWRKBGQSC-RPKDBOOMSA-N	668.797	9.518	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CCCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1	150639984	HFEUFRMEAICIDU-DAGCGWHASA-N	794.453	6.438	50	50	KKGA	
C=CCn1c(CNc2ccccc2)nnc1SCC(=O)NN=Cc1ccccc1OCc1ccc(Br)cc1	253470689	PEAUAJMHJMYSJM-UHFFFAOYSA-N	591.535	5.660	50	50	KKGA	
CCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(F)cc2F)cc1Cl	1775965002	PQAGXVCARMCRTF-QFIPXVFZSA-N	517.315	6.108	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1Cl	2090769	LWQAATACPLPDAG-QUGAMOGWSA-N	531.399	6.600	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	2520343	RANDQAIDWLHCIQ-XZYGTATASA-N	564.045	5.652	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cccc(Cl)c2Cl)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2531363	DMZZXBNRTDZMIS-IPBVOBEMSA-N	542.202	6.057	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1	2544067	REPHIASMHNOMBK-JEPNHJGPSA-N	549.026	7.364	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4296293	MHDXWAIPUOTXIH-BVDLXKEDSA-N	577.862	6.906	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(C)cc4)cc3)cc2OCC)cc1	4365772	DRSDQWUYXXKNGH-KEIPNQJHSA-N	552.627	6.355	50	50	KKGA	
O=C(N/N=C(\c1ccccc1)c1ccc(-c2ccccc2)cc1)c1cc(-c2ccccc2)nc2ccccc12	17729726	CJARDZBGEVHIIF-NFSLGCCLSA-N	503.605	7.751	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1cccc(OCc2ccccc2)c1	51075725	MLOYPMZBZMPILU-KCSSXMTESA-N	541.076	6.559	50	50	KKGA	
O=C(N/C(=C\Nc1ccc(Cl)cn1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	102300259	NGMKTQFOZVIVML-QFMPWRQOSA-O	535.007	6.370	50	50	KKGA	
O=C(CCCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O)N/N=C/c1cc(Br)cc(Br)c1O	150651149	MEXXOOQQXFACSP-NXMZODBASA-N	726.058	6.089	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(/C=C/[C@]1(O)CO[C@@H](c3ccccc3)O[C@H]1CCO[Si](C)(C)C(C)(C)C)[C@@H](O)C2	216534618	SHBPVCOXIGBEOE-XPVFXDJCSA-N	502.768	5.987	50	50	KKGA	
CC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)[C@@H]3[C@H]4C[C@H]5[C@H](OC(=O)[C@@H]35)[C@@H]4Br)cc2)cc1	239308885	HBKGRCZZDDMUST-XXVOEFFYSA-N	546.461	6.314	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Cl)CCCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	409414405	UYCWFCMOPJKMKJ-KXYJTTCFSA-N	533.281	10.416	50	50	KKGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)c1	2520373	GGZMXPXHXVWQET-XICOUIIWSA-N	570.605	5.709	50	50	KKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2c(OCc3cccc(Br)c3)ccc3ccccc23)cc1	2839106	TVVUSNYOXFWYNZ-KBVAKVRCSA-N	531.450	6.834	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(OC)c1	4209601	CPXABTXOOJLIFQ-FQTKLMGGSA-N	591.900	7.397	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2OC)cc1	4259217	LINQGXHPYMNCGV-BIZUNTBRSA-N	540.572	5.031	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	4259656	FZPYMSAEHCXEGZ-MJDZGMBVSA-N	500.576	5.464	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1	4259827	BNDFMSZRMXISBD-BIZUNTBRSA-N	506.993	6.536	50	50	KKGA	
CC1(C)[C@@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)N/N=C/c1ccccc1O	106799067	BDRQKRSRDKAEDL-JGDNWYNXSA-N	616.678	6.119	50	50	KKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccccc1I	150353387	UTJATJOBNSTSFZ-FJEPWZHXSA-N	692.145	6.881	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(I)cc(I)c3O)n2-c2ccc(C)cc2)cc1	150408861	DXQKMBICZWBJCC-XODNFHPESA-N	709.351	5.708	50	50	KKGA	
CCOC(=O)C1=C(C)NC(SCCCCSC2=C(C#N)[C@H](C3CCCCC3)C(C(=O)OCC)=C(C)N2)=C(C#N)[C@H]1C1CCCCC1	150463071	FLALWCDXSHBDJC-MEKGRNQZSA-N	666.954	7.977	50	50	KKGA	
Cc1ccc(P(c2ccc(C)cc2)c2ccccc2CN(Cc2ccccc2P(c2ccc(C)cc2)c2ccc(C)cc2)[C@H]2CCCC[C@@H]2N)cc1	169677061	NREBRZNMKPGZHZ-ZYBCLOSLSA-N	718.906	8.709	50	50	KKGA	
O=C(Oc1ccc(/C=N\NC(=O)[C@@H](Cc2ccccc2)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	245297224	QUWXRGKLZZFOLO-YGRMEMRKSA-N	866.454	8.014	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)CI)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257348348	DSPKLFAHUQYUBD-XTYCNURBSA-N	596.678	9.091	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1	1794264	DQLBDURHLZMDFB-JFLMPSFJSA-N	536.455	5.256	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1C	2532292	FBSPAJUKCJLHKY-LQKURTRISA-N	507.384	5.234	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)c(OC)c1	2532309	SUZUCFNEDRHFGK-KCSSXMTESA-N	528.992	5.979	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231849	RJOJBEVYMRDXIE-RDRPBHBLSA-N	578.444	5.233	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4259646	HLIHDDSBLKJPPJ-XEWRIECCSA-N	558.226	5.360	50	50	KKGA	
O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4261249	NBFDSONJDHBJJH-FDAWAROLSA-N	526.980	5.260	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4287047	HFBHGONUFFYEPQ-URYVGAHASA-N	558.634	6.864	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1	4329764	AZZKWKHPTCJJBM-KFELAIKBSA-N	551.426	6.682	50	50	KKGA	
c1ccc([P+](CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	8034721	QPUSETZNLGIEOG-UHFFFAOYSA-N	552.638	6.975	50	50	KKGA	
CC[C@@H](CCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)C(=O)N1C(=O)OC[C@H]1C(C)C)O[Si](C)(C)C(C)(C)C	169833645	RLLWEZMUPDEXCT-ANFUHZJESA-N	668.080	8.542	50	50	KKGA	
C/C(=N/NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1	1003499	XCLYUBOMLSSIIJ-CAQPMQTCSA-N	505.530	5.446	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1Cl	4331038	GBQYSIOSFVDXEJ-OKCVXOCRSA-N	507.373	6.528	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2cccc(C)c2)ccc2ccccc12	102282120	KEPFRHZZGJDCQY-KJFHWCLQSA-N	542.764	9.299	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	102316952	AKAKDHXQCQSRQI-ROMHNNFLSA-N	528.737	8.990	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(Br)c3)nnc2-c2ccc(C)cc2)cc1	2327220	AKKYEVQKKOCADD-JFLMPSFJSA-N	536.455	5.256	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cc(C(C)C)ccc2C)ccc1OC(=O)c1ccc(Cl)cc1Cl	2529724	SIOGTAWRWQJFHA-AMVVHIIESA-N	529.420	6.182	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1OC	2544486	LHJJGZFVXLTOOZ-IBBHUPRXSA-N	566.397	5.472	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)c1ccccc1)=C(C#N)[C@@H]2c1ccc(Br)cc1	8934270	HYHKSQJRBXFCSN-QHCPKHFHSA-N	507.453	6.130	50	50	KKGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)c1	12393141	FMZVRATVONTMKT-JAIQZWGSSA-N	506.942	5.570	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=C(C#N)[C@@H]1c1ccccc1F	59735731	WYBHOVYZZYEZSN-MHZLTWQESA-N	573.606	5.449	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	102284453	AVJBXEPEVLRUQM-JJNGWGCYSA-N	541.176	9.271	50	50	KKGA	
O=C(Nc1cccc2ccccc12)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	102311524	UNHPIAULWNIMDD-DKJXEYTPSA-O	577.644	7.044	50	50	KKGA	
COc1ccc(COC[C@](/C=C\I)(OCc2ccccc2)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCc2ccc(OC)cc2)cc1	169835576	PBHUSHHPFZNIGY-USQRCUOQSA-N	732.772	9.122	50	50	KKGA	
CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1	170009254	MYWCSMGAHXNSPA-UQCYUJMQSA-N	613.864	5.293	50	50	KKGA	in-vitro
CCc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccc(OC)c(OC)c3)C3=C(CC(C)(C)CC3=O)N2)cc1	1171822	VHTDSFUVAPWBIX-HHHXNRCGSA-N	531.678	5.703	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2I)cc1	2531276	XKKPZAVMHQOYSP-LQKURTRISA-N	550.352	5.436	50	50	KKGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2c(OCc3cccc(Br)c3)ccc3ccccc23)sc2c1CCCC2	4209541	WMGWPMGUYJZOPT-KPGMTVGESA-N	587.499	6.082	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@@H](C)C4)cc2OCC)cc1	4330814	QZACQWYRNCVWSH-OPLPFDMTSA-N	635.739	5.545	50	50	KKGA	
CCOC(=O)c1c(NC(=S)NNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc(C)c1-c1ccccc1	59603335	QIHWHJHGRQVVCK-UHFFFAOYSA-N	571.721	5.728	50	50	KKGA	
O=C(Oc1c(Br)cc(Br)cc1/C=N/NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1Br	150352448	FUIJONQBMIDYJQ-VTNSRFBWSA-N	687.182	6.580	50	50	KKGA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2	229886292	MGRAAYPCKABNEB-YOFCPMTQSA-N	607.132	7.556	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525079	AFNDTSIACJAGSO-MTWQDKRISA-N	551.768	9.808	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)ccc1OCc1ccc(Cl)cc1	2578293	PCROHGWAEKHZNV-HNSNBQBZSA-N	529.036	6.969	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4282943	XNGLYGCWMXUIRK-YJLMLELSSA-N	543.417	6.139	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1	4335731	LTUNLSCPNRABMG-MUFRIFMGSA-N	571.424	5.247	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1cccc(Br)c1	4354706	KVJDLFQGEWIFSJ-UGGDBLJYSA-N	547.405	5.748	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)cc1Cl	101124906	IBSLBVPVRJYXDQ-HWDKICEFSA-N	532.336	5.047	50	50	KKGA	
CC1(C)[C@H](N(O)C(=O)Nc2cccc(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1CCCCC(=O)N/N=C\c1cccc([N+](=O)[O-])c1	150414938	MHLSGAYSFCJSFC-RKRAEDNPSA-N	656.527	6.492	50	50	KKGA	
CC(C)(C)[Si](C)(C)OC[C@](C)(CCCOCc1ccccc1Br)O[Si](C)(C)C(C)(C)C	169835876	OCCWGSHKKLCRMZ-VWLOTQADSA-N	531.724	8.548	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Cl)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525040	FOKBFEZNNMIQGR-OAXPYICESA-N	505.227	9.491	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(Cl)cc1	2584832	KVAARPZDMARKHV-OCSSWDANSA-N	502.954	5.640	50	50	KKGA	
CC(C)(C)c1ccc([C@H]2C(C#N)=C(N)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)C[C@H](c2ccccc2)C3)s1	2759774	VCBUFNCUSVWXSG-DNOBIOAJSA-N	548.539	8.051	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N	2760823	YMLMDPRBNVMCOI-XKJRVUDJSA-N	529.500	5.254	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc(Cl)c2)cc1	4282841	HYVBHSCMKRRVCD-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
c1ccc(-c2cc(-c3ccccc3)c(OOc3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1	150374552	BUQFBTRFAHBGDA-UHFFFAOYSA-N	642.798	13.061	50	50	KKGA	
COc1ccc(CO[C@@H](COCOCC[Si](C)(C)C)C[C@@H](CC(C)=O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1	169834420	LENANSOBHKLFGD-KKLWWLSJSA-N	651.005	7.224	50	50	KKGA	
C=CCC[C@@H](C(=O)C1(C[C@H](C)CCO)SCCCS1)[C@H]1[C@H](C(=O)OC)C(=O)C[C@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169837650	QAJPMDHHGXVDHQ-PAAWIMAKSA-N	725.102	7.074	50	50	KKGA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1cccc3ccccc13)N2	229836932	XQCNVVBTGRHNPQ-GSQIWVKLSA-N	532.021	7.695	50	50	KKGA	
O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)CC1)c1ccc(Cl)cc1Cl	239184778	QYYBFLDRMWTSJU-RHIOTCFDSA-N	636.164	5.056	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccccc1F)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	245237154	XQHJBDJTSLYBOM-CXGUOGLPSA-N	593.507	8.657	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1ccc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)o1	2188530	YLFUFPKHIXGYBB-UZWMFBFFSA-N	545.624	6.361	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(-c4ccccc4)cc3)nnc2-c2ccccc2)cc1	2340626	CXRIURJOOKMSHU-RUMWWMSVSA-N	533.657	6.242	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc23)c(OC)c1	2531460	UDQLBRUAHZYSCR-BIZUNTBRSA-N	508.574	5.634	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2543889	KXTXDIMYUQXOSE-KBVAKVRCSA-N	563.835	6.518	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543923	ORUWPCVPFPUFNL-XKJRVUDJSA-N	556.229	6.447	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1cccc(Cl)c1Cl	2555058	NGYZPPIRCHEHHP-UVHMKAGCSA-N	561.292	6.246	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1	4283209	PVPJEIMEZQLXJH-HVMFUDPSSA-N	516.981	6.029	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3cccc4ccccc34)cc2OCC)cc1	4283298	BBGNGRFHMPCQRQ-OQBLXMOZSA-N	540.616	6.164	50	50	KKGA	
Cc1ccc(COc2c(Br)cc(/C=C(\C#N)c3nc4cc(C)ccc4[nH]3)cc2Br)cc1	8440382	KLWJQYTXUZLGMG-VXLYETTFSA-N	537.255	7.348	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2	229854045	INDBPULSIXDSCZ-BEGWYFQMSA-N	523.998	6.744	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4331077	UEWICIKLRFVMTP-MHDJOFBISA-N	642.289	6.723	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	150344610	QINMRLHZFNCLCC-KBKYJPHKSA-N	634.193	6.339	50	50	KKGA	
C/C(I)=C/C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@@H](C1=O)[C@@H]23	169832724	ONMIWKKQELEXSH-ZGANOARXSA-N	514.564	7.305	50	50	KKGA	
CCN(CC)C(=O)/C(N=C(c1ccccc1)N1CCOCC1)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	257347956	ZZNJHQDPVHXOCV-AZRMSRGFSA-N	652.799	6.997	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CBr)CC[C@]4(C)[C@@H]3CC[C@]12C	257350718	ZOLSIZBHXGOWHP-CMMXEVFZSA-N	507.597	8.335	50	50	KKGA	
O=C(/C=C/c1ccco1)Oc1ccc(Br)cc1/C=N/NC(=O)C1CC(c2ccccc2)(c2ccccc2)C1	1891384	BTDVKBUZYXCLSM-MNZQRIAESA-N	569.455	6.507	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2530658	XTBVRXUFPSIIQW-WKULSOCRSA-N	537.797	6.004	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)sc2c1CC[C@H](C)C2	2553025	QUWDNHSWBFCFQA-YGBXPQNZSA-N	568.051	5.011	50	50	KKGA	
C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210256	SZWSKCRYIBIUOS-PJAVDKHJSA-N	523.954	5.600	50	50	KKGA	
CCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1	4229804	FGXOHTLOXBSXQY-OKCVXOCRSA-N	537.037	6.264	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1cc(I)cc(I)c1O	150412426	QRJKLGLJAROAFC-LUOAPIJWSA-N	702.743	5.895	50	50	KKGA	
C[C@H]1C[C@@H]2[C@H]([C@@H]3CC[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CCCCC=C13)C2(C)C	1501069213	NZEXBECNIJLOJW-OOSXZLCYSA-N	500.843	8.140	50	50	KKGA	
Cc1ccc([N+](=O)[O-])cc1N1C(N)=C(C#N)[C@H](c2ccc(Br)cc2)C2=C1C[C@H](c1ccccc1)CC2=O	2089793	DWMOHTHGNNSHCO-DCFHFQCYSA-N	555.432	6.364	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1	2391581	GEMDDVYCKKPJJP-KVSWJAHQSA-N	546.819	6.170	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc3ccccc23)cc1OC	2531573	QKSRPSICMYGKOG-OKCVXOCRSA-N	563.404	5.368	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc(Br)c2)cc1	2542644	ZJZMBKYKEISLSA-JFLMPSFJSA-N	560.242	5.984	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2cccc(Cl)c2Cl)cc1OC	2543824	GEVKPEIDRXQZOR-IBBHUPRXSA-N	553.398	5.912	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1	4261123	SOIALJDFSQSKIE-FABQOPTDSA-N	611.079	6.423	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)c(C(C)C)cc1Br	4261186	NTRODLLSOJIAEK-VTNSRFBWSA-N	559.460	6.782	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(C)cc1	4282565	IUWRBMSVRNWIIA-BIZUNTBRSA-N	524.573	5.331	50	50	KKGA	
CCCCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCCCC	4527615	YGBCMVSBHLJEQE-WXGDAXOSSA-N	680.482	7.510	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	5344796	YVJPOBZQJRQBOS-UXHLAJHPSA-N	564.019	5.133	50	50	KKGA	
Cc1cc(Br)ccc1N1C2=C(C(=O)CC(C)(C)C2)[C@@H](c2cccnc2)C(C#N)=C1n1cccc1	12445890	YTEAQMPIZIPYHQ-VWLOTQADSA-N	513.439	6.593	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(/C=C/[C@@]1(OCc3ccccc3)[C@@H](CCO[Si](C)(C)C(C)(C)C)O[C@H](O)[C@@H]1O)C(=O)C2	169835168	BXQMWWVLEYFLJO-IOJYVNCGSA-N	530.778	5.384	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1O	1891304	VKGYFMSPCCTLQB-KKMKTNMSSA-N	577.291	5.952	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/c1cccc(OCc2ccccc2)c1	2342628	DRTSMDHCCQOXNO-AJBULDERSA-N	519.630	5.756	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1OCc1ccccc1)c1ccccc1	2543146	HFUXTUAESXWODH-UXHLAJHPSA-N	529.390	6.011	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1cccnc1	2552754	SFHDJNAYFXEDEF-WCMJOSRZSA-N	534.355	5.591	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(OCc2ccccc2)cc1	2578284	OWQYRLFUHAYWRR-KBVAKVRCSA-N	519.384	6.556	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1	4261352	AZJAAFOYYVLJHH-ATZGPIRCSA-N	594.089	5.842	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1cc(I)cc(I)c1O	5318875	LYMMCNBINKCENC-LUOAPIJWSA-N	702.743	5.895	50	50	KKGA	
Cc1cc(Br)ccc1N1C2=C(C(=O)CC(C)(C)C2)[C@H](c2ccsc2)C(C#N)=C1n1cccc1	12445892	WNCSGKREVVNGFU-XMMPIXPASA-N	518.480	7.260	50	50	KKGA	
COc1ccc(C(=O)NC(=C(Cl)Cl)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	97976844	YJKASGSZAGAIKB-UHFFFAOYSA-O	507.377	6.023	50	50	KKGA	
BrCc1ccc([C@H](Br)[C@H](Br)c2ccc(CBr)cc2)cc1	101010318	LYIAPZKOYVAIAG-IYBDPMFKSA-N	525.904	7.049	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1	102316115	MLSGGBWLFPWICT-RPPGKUMJSA-N	521.198	5.424	50	50	KKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(-c3ccc(I)cc3)o2)c([N+](=O)[O-])c1	107465812	HSSIGDZZEMLZNP-WKULSOCRSA-N	603.457	6.702	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Br)ccc1OC(=O)c1ccccc1I	150352586	ZCKVPFDCNLRORF-KKMKTNMSSA-N	643.659	5.464	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/C=C/c3ccccc3[N+](=O)[O-])n2-c2ccc(C)cc2)cc1	1743093	AXTAXUYQNAQXOX-GMKGVLOQSA-N	512.595	5.367	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2543289	DZUAQAYDIJNWGF-ATZGPIRCSA-N	563.437	6.873	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1ccc(F)cc1	2543938	OHLCVYKLQKLUPO-AMVVHIIESA-N	524.335	5.594	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)Cc2cccc3ccccc23)cc1OC	2553304	VXOBNFWPFDSTMA-FMFFXOCNSA-N	518.569	5.922	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)cc1	4261087	CJELQCZHBXLWLD-LAVOGLJOSA-N	613.740	5.780	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@@H](C)Oc1ccc(Br)cc1	4347203	KHKDVACENMZSOU-NKZWWHGNSA-N	560.242	5.657	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1c(OC(=O)c2ccc(OCC)cc2)ccc2ccccc12	4354381	XTDTUVMQZKFBCK-UZWMFBFFSA-N	508.574	5.715	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccccc1Cl	4531272	SIEKYTYXELWUIT-JVWAILMASA-N	540.874	5.983	50	50	KKGA	
CC(C)CCC[C@@H](C)CCOc1cc(CBr)c(OCC[C@H](C)CCCC(C)C)cc1CBr	101171817	LKJMFEHNFGWCDM-DNQXCXABSA-N	576.498	9.939	50	50	KKGA	
Nc1ccccc1NC(=O)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	102312265	SECIBPJASLOJGJ-MKCFTUBBSA-O	542.599	5.473	50	50	KKGA	
CC[C@H](O)CCCC[C@](C)(O)[C@@H](O)[C@@H]1C[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C=C[C@H]2[C@@H]1CCOCc1ccc(OC)cc1	169834844	NFYDBBGYNXLCEH-DEVBUYQMSA-N	645.010	7.900	50	50	KKGA	
COc1ccc(CO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C(=O)OC(C)(C)C)P(=O)(OC(C)C)OC(C)C)cc1	169836118	BDQIHBGNLDKCDM-RYRVMRHHSA-N	616.849	8.382	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3cccc(C(F)(F)F)c3)NC3=C2C(=O)CC(C)(C)C3)cc1	1113569	DXPCNGCWLQOMKE-DEOSSOPVSA-N	541.595	6.151	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3c4ccccc4cc4ccccc34)n2-c2ccccc2)cc1	2234126	BFXZHNVRQGDHCN-FMFFXOCNSA-N	527.653	6.792	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1	4232103	CVSSYDRCDGYFRB-UXHLAJHPSA-N	608.470	5.242	50	50	KKGA	
O=C(N/N=C/c1ccc(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(Cl)cc2)cc1)c1cccnc1	16675803	FOCZJDXXHSHVJY-RJEICEEESA-N	514.416	6.508	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](Br)C(=O)[C@H](Br)C[C@]4(C)[C@@H]3CC[C@@]12C	257346701	QPEUNNHJRQSZCH-CPUYSXJDSA-N	544.456	8.424	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1cccc(Oc2ccccc2)c1	2373035	RBAMASFIBUZMTG-VULFUBBASA-N	527.096	6.519	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C(C)C)ccc3C)cc2OCC)cc1	4347302	WVJUIWZDPRFYPT-FDAWAROLSA-N	518.610	5.664	50	50	KKGA	
COc1ccc2c(c1)Oc1cc(OC(=O)c3ccccc3SSc3ccccn3)ccc1[C@@]21OC(=O)c2ccccc21	71789403	VHKQAUGSGQUCDU-XIFFEERXSA-N	591.666	7.677	50	50	KKGA	in-vitro
O=C(N/C(=C\I)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	100471117	HGGPFZVPKKDBNC-YYADALCUSA-O	534.357	5.644	50	50	KKGA	
COc1cc(C(=O)OCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1O	144850091	IPYVPVIBAGRGSO-UHFFFAOYSA-O	583.729	8.063	50	50	KKGA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1Br	150397711	NJPYOSHVPYMZRV-HKBQPEDESA-N	649.692	9.453	50	50	KKGA	
CCO[Si](OCC)(c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F	169807618	OWTBYQCFUUXZMA-UHFFFAOYSA-N	552.334	5.466	50	50	KKGA	
CC(=O)Nc1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccccc1F)N2	229865903	PREJUUCGALKQSW-ABNLYDASSA-N	512.006	6.731	50	50	KKGA	
COc1ccc(C(C)=NNC(=O)[C@H](C)Sc2nnc(CNc3ccc(C)cc3)n2-c2ccccc2)c(OC)c1	245240352	PJALDTLYUXNAJS-NRFANRHFSA-N	544.681	5.226	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@@H]2c1cc(Br)cs1	713568	VDXXESKEAORKSO-LJQANCHMSA-N	522.390	6.470	50	50	KKGA	
CCCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1	1835611	WIRQWTBLKCTCLH-MUFRIFMGSA-N	540.476	6.272	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521802	RVPWNZZKKRLUHR-VFLNYLIXSA-N	548.810	5.662	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530539	SDUOOKBFQOMMEJ-ZKJHFGPLSA-N	532.336	5.047	50	50	KKGA	
CCOC(=O)c1c(NC(=O)CSC2=C(C#N)[C@H](c3ccc(C)o3)C3=C(CCCC3=O)N2)sc2c1CCCC2	2848204	SLMWBIOWTYPNPS-HSZRJFAPSA-N	551.690	5.506	50	50	KKGA	
C[C@@H]([C]1[CH][CH][CH][C]1c1ccccc1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1	100167641	XOIDTERQAFCOTH-LJAQVGFWSA-N	549.699	9.104	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	102276764	BCIAXGOSSAHMRX-WEMUVCOSSA-N	507.074	8.083	50	50	KKGA	
CCN(CC)C(=O)/C(N=C(c1ccccc1)N(CC)CC)=C(/c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	257347491	JCMJZKNHBHTNBO-BKGICHQMSA-N	638.816	8.006	50	50	KKGA	
CCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)[C@@H]1c1ccc(OC)cc1	2334965	OCSHCMVAQDCYOQ-VWLOTQADSA-N	524.602	5.046	50	50	KKGA	
Cc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1C	2531218	KVCAQWIYHSXUGY-BIZUNTBRSA-N	522.557	5.271	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc1	4282924	FTSMUTWPRHWYFP-FDAWAROLSA-N	543.417	6.173	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(OC)c(OC)c3)ccc3ccccc23)cc1	4296397	GABXYKLOMHGYKC-FMFFXOCNSA-N	556.615	5.784	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	102281739	WQIWIDZFNLOIPI-KVAAJVFYSA-N	590.419	5.312	50	50	KKGA	
Cc1ccc(NC(=O)/C(NC(=O)c2ccccc2)=C(\Cl)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	102310712	GGOBWJQPNKCLBW-KARKAFJISA-O	576.056	6.766	50	50	KKGA	
CCN1/C(=C/C=C(C#N)\C=C/c2n(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3[n+]2CC)N(c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc21	150574694	DJLXCZMFSHDLOF-UHFFFAOYSA-N	768.901	11.537	50	50	KKGA	
C/C1=C/CC[C@@](C)(O)[C@@H]2O[C@H](C1)[C@H]1C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=C[C@H]12	169834958	JFDXUEZEQRNMLO-XKQDVBPXSA-N	502.771	5.773	50	50	KKGA	
CCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	239439202	ZOTGJEMFGUOKSC-YRXWBPOGSA-N	529.269	5.379	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)[C@@H](Cl)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	252693680	FOKBFEZNNMIQGR-ASPWHWOPSA-N	505.227	9.491	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC[C@H](Br)[C@@H](Br)CCCCCC	504588079	MPQPFPFIGLVSQR-WKSNTLBMSA-O	920.907	12.771	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1OCc1ccccc1	1891505	QHURRFXXJMLANF-HNSNBQBZSA-N	584.101	6.418	50	50	KKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1	2520067	KQQJDEQPCRHSQY-ALQBTCKLSA-N	577.044	5.842	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(-c2ccccc2)cc1	2586874	AGKBLBLGZNGQOJ-ZCTHSVRISA-N	524.049	6.497	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4282940	QRBDVQZFUWFHOK-DJUYZOMTSA-N	585.454	6.176	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4355515	SQSQMIQALWWAHU-VTNSRFBWSA-N	625.907	5.473	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1COc1ccc(I)cc1	8456064	FSJPWVVOJHEFFG-MUFRIFMGSA-N	558.460	5.935	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(SCc3ccc(Cl)cc3)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	9088373	CIVPRPDVOIRBDN-XMMPIXPASA-N	525.070	6.364	50	50	KKGA	
C/C(=N\NC(=O)c1ccc(Br)s1)c1cccc(NC(=O)c2ccc(Br)o2)c1	17136150	NZQLGANPIZZBNJ-LSHDLFTRSA-N	511.195	5.272	50	50	KKGA	
COc1cc(/C=N/NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl	150363631	NKVVOKGXCCXBIA-QNVXDBMFSA-N	770.327	7.760	50	50	KKGA	
C=C([C@@H](CCCI)CO[Si](C)(C)C(C)(C)C)[Sn](C)(C)C	169831241	IHFPZTFNDJZLSW-KCOFNFEMSA-N	517.156	6.273	50	50	KKGA	
CCCCCCCCCCCCCCCCNC(=O)[C@@]12CC[C@@](C(Br)Br)([C@H]1Br)C2(C)C	250830820	QZQFKTHWSDENLQ-QGUKFAFCSA-N	628.372	9.270	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1cccc(Br)c1	2521119	YDELILXVOAVLRH-FYDYWCEBSA-N	576.241	5.357	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521776	HINREHSUCWWBNO-IBBHUPRXSA-N	543.447	6.572	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530309	BTQQGQZYOMJZFN-AMVVHIIESA-N	529.420	6.182	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3c4ccccc4cc4ccccc34)n2-c2ccccc2)cc(OC)c1OC	33358662	ULZXOJOIYLUIOP-JEPNHJGPSA-N	603.704	6.509	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)n2-c2ccc(C)cc2)cc1	100858312	XDRREPACIFOWCK-XODNFHPESA-N	615.351	6.024	50	50	KKGA	
CC1(C)[C@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)N/N=C/c1ccccc1O	106799060	BDRQKRSRDKAEDL-JIPJIIIUSA-N	616.678	6.119	50	50	KKGA	
CC1(C)CC(CC(=O)NCCSSCCNC(=O)CC2CC(C)(C)OC(C)(C)C2)CC(C)(C)O1	1776004895	QHSBDDPFMRXKTN-UHFFFAOYSA-N	516.814	5.348	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1OCc1ccccc1	1901944	CNKQYBIRLOWRFD-UZWMFBFFSA-N	549.656	5.764	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	4232036	LRBYCVTYMLPTEV-HNSNBQBZSA-N	670.969	6.675	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4232169	HKPQLJHCBPJFFV-OCSSWDANSA-N	612.889	5.886	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1	4258856	WFSYOVDDZHWBQE-ZXAKHJNPSA-N	531.406	6.048	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1	4259741	BBBVIUAOJYFINR-UZWMFBFFSA-N	536.588	5.005	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4283073	BSCZTOKQFCVSBY-CIMVZPIYSA-N	610.302	6.892	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OCC)c2)sc2c1CC[C@H](C)C2	4347271	HYSMZSQNNHCNJF-XFTHVPKLSA-N	646.549	6.063	50	50	KKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccccc1Cl)c1ccc(Cl)c(Cl)c1	5317802	RNMGIBKDFOFJNN-WKULSOCRSA-N	517.869	6.677	50	50	KKGA	
CC(C)OC(=O)c1ccsc1NC(=O)/C(C#N)=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	20549860	GOIWCYRDJOJFPQ-WQRHYEAKSA-N	515.418	6.745	50	50	KKGA	
COC1=C(C)[C@H]2C[C@](O)(C3=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)[C@H]1CC2(C)C	169830934	FRMFQOOOZWQYRY-BANOOVPHSA-N	552.945	7.787	50	50	KKGA	
CCCCC(CCCC)(O[Si](C)(C)C(C)(C)C)[C@H]1CCc2n[n+](-c3c(F)c(F)c(F)c(F)c3F)cn21	215971735	JOLVOTZUJLSYKA-QGZVFWFLSA-N	532.694	7.484	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccccc1	695874	WAQCNICDDLBRJJ-MUUNZHRXSA-N	506.606	5.610	50	50	KKGA	
C[C@@H]1CC(C)(C)N2C(=O)[C@]3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3cc(OC(=O)c4ccccc4)cc1c32	1118309	ZEVVVRFZKLBISH-IAQAZVPISA-N	537.616	5.143	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(C)c(C)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530528	YFRAPQRJJBJLJK-XODNFHPESA-N	501.366	5.367	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)cc1	2532104	WXDZUWSAZNRWLT-KPGMTVGESA-N	550.446	5.515	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Br)cc3)cc2OCC)cc1	2553014	MAUSZRVSOPBGAQ-OGLMXYFKSA-N	525.399	5.620	50	50	KKGA	
Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NNC(=S)Nc4ccccc4C)cc3N2)cc1C	2794186	UVHPJNLZSIUJRN-UYAOXDASSA-N	502.566	5.100	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCC)cc3)cc2)cc1	4230096	CYKFKRIXWSRMSE-TWKHWXDSSA-N	504.583	5.403	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)c(C(C)C)cc1Br	4259680	FLWSIRPGOOBPMB-LGJNPRDNSA-N	515.429	5.691	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)cc1OCc1ccccc1	5402954	RROOQVHXGNQSKW-DPNNOFEESA-N	571.102	6.568	50	50	KKGA	
Cc1cc(I)cc2c1N[C@H](c1ccccc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	252428075	PFITVAHMWKMAJH-XHHQFBNASA-N	576.887	7.546	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2391492	UWBLLVZFPAXBHY-KCSSXMTESA-N	508.961	6.395	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	2581502	BCDCFZCBUBDLOP-KBVAKVRCSA-N	519.384	6.556	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc(Br)o1	4229998	UPVXWEBIDUYJJO-OCSSWDANSA-N	541.405	6.238	50	50	KKGA	
C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4303232	HHCMEVQXMMVMGL-WOLHVBPDSA-N	546.761	5.148	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	4327011	RKEYSVOLWYEGLB-AKRJXNCDSA-N	570.256	6.836	50	50	KKGA	
Br[C@H]1CC[C@@H](Br)[C@H](Br)CC[C@@H](Br)[C@@H](Br)CC[C@H]1Br	49776249	DEIGXXQKDWULML-UFVWWTPHSA-N	641.700	6.922	50	50	KKGA	biogenic,in-vitro
O=C(COc1c(Cl)cc(Cl)cc1Cl)N/N=C1\C(=O)Nc2c(Br)cc(Br)cc21	101004932	JPUXWIKWVQFFCV-UHFFFAOYSA-N	556.425	5.023	50	50	KKGA	
COCc1cc(C)nc2sc(C(=O)N/N=C/c3c(C[C@@H]4CC(c5ccc(OC)cc5)=NO4)c(OC)c4c(c3OC)OCO4)c(-n3cccc3)c12	150411783	OYCSGRGQZBPCGK-CJHMFUKGSA-N	697.770	5.796	50	50	KKGA	
O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(O[C@@H]2OCCO[C@H]2Oc2ccc(C(=O)N/N=C/c3ccc(Cl)cc3)cc2)cc1	150421024	MLPKIYDBTAYESS-XLWIQIQXSA-N	633.488	5.678	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	2553495	QMDUZGNUCXCCPG-UVUYFVAOSA-N	563.437	6.709	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4232277	AUCAPQWZKJZNSY-KPGMTVGESA-N	632.909	6.439	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1	4261180	JDYZDMXGHGYNEJ-JEPNHJGPSA-N	651.521	6.042	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1ccc(Br)cc1	4283323	CEJNELISPQMFBG-RWPZCVJISA-N	507.771	6.239	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cccc(Cl)c3Cl)cc2OC)cc1	4303013	GPFZFBFWVWKHIF-OKCVXOCRSA-N	545.419	5.929	50	50	KKGA	
O=C(NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1	100722526	XQZJALQFHMCEJL-UHFFFAOYSA-O	507.377	6.511	50	50	KKGA	
O=P(COc1ccccc1CN(Cc1ccccc1OCP(=O)(c1ccccc1)c1ccccc1)Cc1ccccc1OCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	169667812	COKBPUIVLCORAS-UHFFFAOYSA-N	978.015	11.940	50	50	KKGA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](Br)C(=O)[C@]12C	257357147	MHOABUMAFPMXIQ-GGRGIKIZSA-N	525.524	5.719	50	50	KKGA	
Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)s2)cc1	1780286	UKDMSQDREHWSEK-JFLMPSFJSA-N	520.705	5.960	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccccc2)cc1	2348283	LGJJUADKCVXPBY-STBIYBPSSA-N	513.623	5.172	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2506359	GXXUJIVBWPCLHQ-FYDYWCEBSA-N	531.790	5.248	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl	2542925	UPSDBHKTYJTNHK-VTNSRFBWSA-N	576.392	5.521	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccccc2OCc2ccccc2)cc1	4259327	JMRLIUQKNOXKFL-UZWMFBFFSA-N	536.588	5.005	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@@H](C)C4)cc2OC)cc1	4259853	NYUBJDHPUKXPST-OPLPFDMTSA-N	635.739	5.545	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)cc1OC	4327562	UEPDZKLXNBHOJA-AYLNWMBDSA-N	517.365	5.147	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OCC)c2)cc1	4355488	QBAPFCULFPNENH-KBVAKVRCSA-N	543.447	6.483	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C(\C)c3cccc4ccccc34)nnc2-c2ccccc2)cc1	9357014	SMDPSGYNBFBSGP-NJZRLIGZSA-N	521.646	6.119	50	50	KKGA	
COc1ccc(Br)cc1C(=O)N/N=C/c1ccccc1OCc1cccc(Br)c1	100286522	SCYHNEKMSZEWSS-DHRITJCHSA-N	518.205	5.563	50	50	KKGA	
O=C(N/N=C\c1cc(Br)cc(Br)c1OC(=O)c1cccc(Br)c1)c1ccc(Br)cc1	150406511	ZVCZANJOFHYWFI-RAWMCFOBSA-N	659.954	6.720	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	150608033	WDJGRKCLFUQDBH-JRZNSJKLSA-N	668.618	7.919	50	50	KKGA	
c1ccc(B2Oc3ccc4ccccc4c3[C@H](P(c3ccccc3)c3ccc(P(c4ccccc4)[C@H]4OB(c5ccccc5)Oc5ccc6ccccc6c54)cc3)O2)cc1	195814227	HFONEQXSXTXHEG-ZRPBEMPGSA-N	810.444	9.865	50	50	KKGA	
c1ccc(B2Oc3ccc4ccccc4c3[C@@H](P(c3ccccc3)c3ccc(P(c4ccccc4)[C@H]4OB(c5ccccc5)Oc5ccc6ccccc6c54)cc3)O2)cc1	195814229	HFONEQXSXTXHEG-WEUJKRKRSA-N	810.444	9.865	50	50	KKGA	
COc1ccc(O/C=C/[C@@]23O[C@@H](C[C@H]2O[Si](C)(C)C(C)(C)C)[C@@](C)(Sc2ccccc2)C3=O)cc1	257358138	RWQHFFCPOHQOHA-CLHZMHICSA-N	512.744	6.640	50	50	KKGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)sc2c1CCCC2	2543863	HFGDNSUDMWMFJR-VFLNYLIXSA-N	585.867	5.222	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(OC)cc1	4302329	BAYOANJGPRJBOO-LQCVWJHPSA-N	512.562	5.384	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccccc3OCc3ccc(Br)cc3)cc2)cc1	4360559	XSHVGTFMWOUKCW-FDAWAROLSA-N	529.434	6.679	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)=C(C#N)[C@H]1c1ccccc1	59596476	YQINZMJEDVBIKK-MUUNZHRXSA-N	569.643	5.618	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1	102294725	TUOJVIAPMBXJLT-RUMWWMSVSA-N	523.674	5.710	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2cccc(Br)c2)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	150395511	IKCZFBUKZNUZRC-DHRITJCHSA-N	627.267	5.050	50	50	KKGA	
C/C(=N\NC(=O)CCC(=O)N/N=C(\C)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1	150475676	XGSXQDMXFGFSLY-UQEDWYDKSA-N	726.448	7.966	50	50	KKGA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	214476950	YYGPOUVOBLNWHS-YCDCPRPKSA-N	629.175	12.649	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2)cc1	4261090	SFBPQKWQVTWKNM-KEIPNQJHSA-N	553.663	5.387	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4355379	DAPYSQYJLSEBOL-SGOVFIMHSA-N	601.497	7.042	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1	5359041	HKZMVZOUZYGXMA-LGJNPRDNSA-N	540.215	5.738	50	50	KKGA	
CCOc1cc(Br)c(/C=C(\C#N)C(=O)Nc2sccc2C(=O)OC(C)C)cc1OCC	20175495	CFAVOSZWZGZRSU-OQLLNIDSSA-N	507.406	5.419	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	102295042	RZZQLDHMSLVCNU-FDAWAROLSA-N	542.101	6.481	50	50	KKGA	
CC[C@H](O)CCCC[C@@](C)(O)[C@H](O)[C@@H]1C[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C=C[C@H]2[C@@H]1CCOCc1ccc(OC)cc1	169834841	NFYDBBGYNXLCEH-LCHNPQFZSA-N	645.010	7.900	50	50	KKGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1ccc(Oc2ccc3ccccc3c2)cc1	239309559	HRYPILXPBHYOQT-NENAYYCWSA-N	541.239	5.914	50	50	KKGA	
Cc1ccc(-c2cc3nc(C(Cl)Cl)nc(-c4ccc(S(=O)(=O)N5CCCCCC5)cc4)n3n2)cc1	1857800646	NSBWMCGGRBBDQZ-UHFFFAOYSA-N	530.481	5.808	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2cccc3ccccc23)cc1	2530312	MTOZIVQOGBTMLV-BIZUNTBRSA-N	504.542	5.750	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1cccc(Br)c1	4283114	UJKDSWRMGFYSSV-YDJQKXNPSA-N	573.443	6.262	50	50	KKGA	
COCO[C@H]1CC[C@]2(C)[C@H](C[C@H]3C(C)(C)[C@H]4CC[C@@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]2C4)[C@]1(O)O[Si](C)(C)C(C)(C)C	216517822	GNIFMHXPNCOAKO-OMHUAIOLSA-N	599.014	8.065	50	50	KKGA	
O=[N+]([O-])c1cc(Br)c2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccccc1)N2	230055340	VLTWEAZQARLVMV-YMNDLRCVSA-N	560.857	7.304	50	50	KKGA	
Cc1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C[C@H]4[C@H](Br)[C@@H]3Br)cc2)cc1	245380759	KTXWRLRHUGGPSV-PJBUMPDVSA-N	505.206	5.070	50	50	KKGA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccc(F)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	252428255	VWDTXEBNSJBNJV-HMXZAHMDSA-N	544.004	7.079	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)[C@H](Br)[C@]4(C)[C@H]([C@H](C)CC=C(c5ccccc5)c5ccccc5)CC[C@@H]4[C@@H]3CC[C@@H]2C1	257357372	NSWAYJFVGREPHR-HBFXPOFPSA-N	631.695	9.288	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cc(Br)cs1	3117711	RNIFRDAXKJCRAT-SFHVURJKSA-N	505.235	5.578	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)c(OC(=O)c2ccccc2)c1)c1ccccc1	4354382	LOZUTTVIQJAYMQ-XBQJKBNESA-N	586.600	6.059	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	4372776	DNVZADLQXYOIEM-QCLOQBNLSA-N	590.417	6.095	50	50	KKGA	
CCN(CC)C(=O)c1sc(NC(=S)NNC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)c(C(=O)OC)c1C	59603165	HTFMWDNMCAMJGT-UHFFFAOYSA-N	596.775	5.048	50	50	KKGA	
Cc1cc(Br)c(C(C)C)c(OCC(=O)N/N=C2\C(=O)N(C)c3ccc(Br)cc32)c1Br	100321875	FWYMQRVWXHSZLO-XHPQRKPJSA-N	602.121	5.282	50	50	KKGA	
CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(Br)C(=O)Nc2cc(C(=O)OCCCCCCCCCCCC)ccc2Cl)c1	150588828	GPGBYHDPSPBJEG-UHFFFAOYSA-N	826.741	12.490	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CCCOC[C@@H]4CO4)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170173585	GYEWKQMKBZAVJX-IXBVCACXSA-N	931.640	8.162	50	50	KKGA	
O=[N+]([O-])c1ccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3[C@H](Cl)[C@@H](Sc4ccccc4[N+](=O)[O-])C[C@H]23)cc1	239073265	GUTBZWPDHFRXQM-NCNSXNQOSA-N	532.021	7.695	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(=O)CI)[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@]12C	257349282	MZAQLTZIAVJPPY-QZHINXAGSA-N	554.597	8.064	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc3ccccc3c2)c(Br)c1	1146292	PXABCBRYQJYLHR-RUZDIDTESA-N	501.380	5.996	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)c(Cl)c3)cc2OCC)cc1	2531829	LOJDMKDGQGJWQY-RWPZCVJISA-N	501.366	5.774	50	50	KKGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1	2542715	JVGSXRLMQACIEK-OCSSWDANSA-N	515.953	5.200	50	50	KKGA	
Cc1ccc(OS(=O)(=O)c2ccc3c(c2)C(=C(C#N)C#N)c2cc(S(=O)(=O)Oc4ccc(C)cc4)ccc2-3)cc1	2690005	OWSWEAXBJCKARD-UHFFFAOYSA-N	568.632	5.668	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231906	LDVLUYFAYVEILR-RDRPBHBLSA-N	578.444	5.233	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4261296	TVJBTKTZRPWGJY-NZEOBHLKSA-N	507.373	6.283	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)sc2c1CCCC2	4354576	XDVYLMSXMOXGMI-XAZZYMPDSA-N	618.495	5.427	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccccc1	6088213	DYWFUFNRGHRNPE-ZCTHSVRISA-N	578.046	5.523	50	50	KKGA	
N#C/C(=C\Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1	100497480	AXQUPXRIVQLVPX-FMIVXFBMSA-N	552.759	7.328	50	50	KKGA	
CC[C@H](O)CCCC[C@](C)(O)[C@H](O)[C@@H]1C[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C=C[C@H]2[C@@H]1CCOCc1ccc(OC)cc1	169834839	NFYDBBGYNXLCEH-KJRLKDHWSA-N	645.010	7.900	50	50	KKGA	
CC(C)N(C(C)C)P(OCCC#N)OCCOCCOCCOCCO[Si](C)(C)C(C)(C)C	219026755	JRYMOIOVYUYFMA-UHFFFAOYSA-N	508.713	5.351	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(F)c(C)c4)ccc32)ccc1OCc1ccccc1	1857799565	LKMSSBCQZZTYHW-HKBQPEDESA-N	586.641	6.098	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccc(Br)cc4)cc3)cc2)cc1	2578290	DAQGJXDRQQISLC-FDAWAROLSA-N	543.417	6.320	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1	4261204	UWWILQRLSJHHAE-DPNNOFEESA-N	589.534	7.052	50	50	KKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4296196	OXZQENIPLUOOMP-NXYZXBHKSA-N	501.764	5.239	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1	4302544	DHXSWXCBIUHNIG-KCSSXMTESA-N	605.489	5.128	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)ccc1OC(=O)c1ccccc1	4347490	HTPKJBVDFUZQEI-NJZRLIGZSA-N	510.546	5.239	50	50	KKGA	
CCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCC	4527862	ZXPUTVHLTUAHQO-YAGSLNJISA-N	624.374	5.950	50	50	KKGA	
CC(/C=N/NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)=C\c1ccccc1	97990104	UPINIDRWADGPKA-SILQRRHJSA-N	532.467	5.994	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4ccccc4Br)cc3)sc2c1	102306791	JJTHIZHSZWSGJP-XODNFHPESA-N	573.852	6.074	50	50	KKGA	
C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CP(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C	200547022	XHYZJEQNKWDJPN-WLGXKCQKSA-N	724.999	7.509	50	50	KKGA	in-vitro
C=CCn1c(CNc2ccc(C)cc2)nnc1S[C@@H](C)C(=O)NN=Cc1ccccc1OCc1cccc(Br)c1	245239383	IGHPWJLWHBSUOT-QFIPXVFZSA-N	619.589	6.357	50	50	KKGA	
COc1ccccc1C(=O)Oc1cc2c3c(c1)[C@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	1079799	DMSMSTUJNJHWBY-XIFFEERXSA-N	565.626	5.062	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2584704	DYESWACGPWUTEJ-KKMKTNMSSA-N	507.757	5.404	50	50	KKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1	2934730	WGLINWYOEGAKIY-QXUDOOCXSA-N	570.682	5.733	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1	5354212	QYVWQWBOYXLUQX-QPJQQBGISA-N	533.007	5.378	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccccc3Cl)n2-c2ccc(C)cc2)cc1	9762957	STHCZMDHKVNQQG-MTDXEUNCSA-N	506.031	5.537	50	50	KKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)nc3ccccc32)cc1	13205758	WHDNIJHJYDPCRH-BIZUNTBRSA-N	520.658	6.214	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2cccc(Br)c2)=C(C#N)[C@H]1c1ccc(Br)cc1	100541578	IRZBNRFTLYIBHX-JOCHJYFZSA-N	546.284	6.113	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(OCC)cc2)ccc2ccccc12	102281886	DJGUFIMBXIGQCV-DGTMVHHHSA-N	600.844	10.169	50	50	KKGA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1Br	150397707	NJPYOSHVPYMZRV-WJOKGBTCSA-N	649.692	9.453	50	50	KKGA	
CC(C)(C)[Si](Oc1c(Br)c(Br)c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(Br)c1Br)(c1ccccc1)c1ccccc1	169838326	VHBBWGIJRILZKR-UHFFFAOYSA-N	902.508	10.614	50	50	KKGA	
CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC(NC(=O)COc5ccc(C(C)(C)C)cc5)=N[C@H]43)[C@H](OC(=O)COc3ccc(C(C)(C)C)cc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1	197366584	FYWQQKYFOAURRE-VFXYLTLESA-N	908.255	6.973	50	50	KKGA	
CCCCCCCC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239308965	HBXJPCOGFXIIIE-VTLVALNESA-N	541.280	5.235	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccccc4Cl)cc3)cc2)cc1	2520284	SCKBUGQQGZETMR-UXHLAJHPSA-N	548.020	5.432	50	50	KKGA	
Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NNC(=S)Nc4cccc(C)c4C)cc3N2)cc1C	2794168	HHRFIGBJWYMFJQ-CTNGQTDRSA-N	516.593	5.408	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4209510	YINYVEJZVJSWNK-BIZUNTBRSA-N	568.058	6.049	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4258717	FKPLZTPSFDLRJK-NPYCEXJMSA-N	527.802	5.639	50	50	KKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/c3cccc(Oc4ccccc4)c3)nc3ccccc32)cc1	13205502	GQMPGXJAEWSAIC-ZCTHSVRISA-N	506.631	6.428	50	50	KKGA	
C/C(=N\NC(=O)C1c2ccccc2Oc2ccccc21)c1cccc(NC(=O)c2ccc(Cl)s2)c1	20158036	BATXVFWKYREDJR-OKCVXOCRSA-N	501.995	6.432	50	50	KKGA	
CC(C)CC(=O)N[C@@H](Oc1ccc(/C=N/NC(=O)c2cc3ccccc3cc2O)cc1)C(Cl)(Cl)Cl	100083399	WDMLWWPAUWVCTA-VELKRQBGSA-N	536.843	5.547	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1ccc([N+](=O)[O-])cc1	101122412	BQOUEIWRKXYPFO-VUTHCHCSSA-N	528.638	5.773	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)cc2)cc1	102293469	GMVDTAHEJBCIOX-XICOUIIWSA-N	613.070	6.079	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	102295006	YYLFBXFMVQQLNL-OWBSJLGDSA-N	505.659	5.793	50	50	KKGA	
O=C(CCl)Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(NC(=O)CCl)cc4)cc3)cc2)cc1	113482181	DMDOIMIZRPIBBM-UHFFFAOYSA-N	585.465	6.459	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(/C=C/[C@@](COCOCC[Si](C)(C)C)(OCc1ccccc1)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)C(=O)C2	169835039	DSLZRHIUKYBNKZ-YSGGOGGYSA-N	763.294	10.332	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC[C@@H](Br)[C@H](Br)CCCCCC	504588076	MPQPFPFIGLVSQR-ACUYYCNJSA-O	920.907	12.771	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc5ccccc45)ccc32)ccc1OCc1ccccc1	1775976659	SPUJPWYDXSOOCZ-UMSFTDKQSA-N	568.629	7.255	50	50	KKGA	
CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OCc4c(F)cccc4Cl)cc2)C(C#N)=C(N)O3)cc1OC	718520	SKXQTCKEGWTBHN-VWLOTQADSA-N	546.986	6.074	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)cc1	2542578	FSJLLZDXCREWIV-CCVNUDIWSA-N	550.236	6.528	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(-n4c(C)ccc4C)cc3)cc2)cc1	4231360	PTNWBWUDILJOIG-RUMWWMSVSA-N	509.606	6.256	50	50	KKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	4232113	BVGDBFHEAVCFCA-UXHLAJHPSA-N	514.006	6.211	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4261032	YQWJCQFNAZEOCA-VTNSRFBWSA-N	650.327	6.132	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1OC	4355645	ROFAYAQBWYWCJB-OSOATCBPSA-N	548.595	6.147	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccccc2Cl)N1	9075735	TWKSQFIECMFSBR-DEOSSOPVSA-N	504.999	5.640	50	50	KKGA	
Cl[C@H]1[C@@H]2C(=C3C4c5ccccc5C(c5ccccc54)[C@@H]3[C@H]1Cl)C1c3ccccc3C2c2ccccc21	103999326	ROMQYQPAGGVZCU-WDONULIHSA-N	503.472	8.326	50	50	KKGA	
CCCC[Sn](CCCC)(CCCC)C1=C[C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O1	169834558	KEFKVVAZTPCBBJ-IFUMRAAOSA-N	519.431	7.040	50	50	KKGA	
C[C@@H](c1ccc(Br)cc1)N1CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1	230555710	CXWIANMDRZPJAM-QHCPKHFHSA-N	522.603	6.551	50	50	KKGA	
Cc1cccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c1	2531062	UYKGKORTGUJHPD-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1Cl	2543906	YIFNSNRVSDKLDE-KKMKTNMSSA-N	549.208	5.372	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nnc2-c2ccccc2)cc1	2696074	QWHYSAJUZDFSGV-QXUDOOCXSA-N	585.774	6.876	50	50	KKGA	
O=C(COc1ccccc1Br)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4209883	TWOREQUQNIDFPB-UVHMKAGCSA-N	543.826	6.066	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)sc2c1CC[C@@H](C)C2	4296268	VESNQTOFRWKSIG-BPDRYHAWSA-N	612.502	5.120	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)sc2c1CC[C@@H](C)C2	4296335	HWPGZJOIWRIDOP-FRZBBHAHSA-N	602.496	5.664	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4302528	YPRBMHRTGPCUIU-GUBAARJWSA-N	600.627	6.233	50	50	KKGA	
CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)N/N=C/c1ccc(OC)c(COc2ccc(F)cc2F)c1	150394190	QEFJLBADZGMNRR-WHQPAHRZSA-N	641.598	5.526	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	150600054	TTZNTPMNGMOKMM-WOQJSSNBSA-N	667.674	10.363	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1cccc(Cl)c1	2335939	HHPKTDDHQQXXBN-UVHMKAGCSA-N	516.841	6.137	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(CC)cc3)cc2OC)cc1	4282545	ZPGDWEHQWCDWIX-NDZAJKAJSA-N	504.583	5.185	50	50	KKGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CCCC(=O)N/N=C/c1cc(Br)ccc1OCC=C	4527679	IXCZQIVSEDNCRP-LPHFKDDMSA-N	606.315	5.112	50	50	KKGA	
O=C(CCCCCCCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccccc1)N/N=C/c1ccccc1OC(=O)c1ccccc1	4527897	RXCPEKAIWVGTRN-SDOZPZOWSA-N	646.744	6.846	50	50	KKGA	
C/C(=N/NC(=O)[C@@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)c2ccc(Br)o2)cc1	20568512	SRXMNSOVVSRWKH-VFDPOHRASA-N	522.443	6.236	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(Cl)cc1Cl	100611939	VDKKWPJLJKNJDC-RWPZCVJISA-N	530.868	6.527	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2CCCC4)CCCC3)c1	169677042	MSFLWCTZCJTICH-UHFFFAOYSA-N	742.968	11.095	50	50	KKGA	
O=C(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169677366	IIYQDKPSLAINNX-SMYKQSBYSA-N	664.080	7.193	50	50	KKGA	
C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H](F)[C@H](F)C(F)F)O[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H](F)[C@H](F)C(F)F	225753003	XODVQHYWYSGHAZ-NNYUYHANSA-N	918.587	12.429	50	50	KKGA	
CC(C)(C)[Si](O[C@H]1CC[C@@H]2[C@@H]3CC[C@]45O[C@H]4OC(=O)CC[C@]5(C)[C@H]3CC[C@]12C)(c1ccccc1)c1ccccc1	257355954	DVYUEGLGLLLYOX-DKTGLKPHSA-N	558.835	6.606	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1ccc(Cl)cc1	2360097	NTBVYLFCQHCEFH-VULFUBBASA-N	526.847	5.593	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	2520291	BIYOTSICUUQBIF-ALQBTCKLSA-N	564.045	6.169	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)cc2)cc1OC	2584847	SXFTXJQWUGNDAM-KCSSXMTESA-N	544.991	5.919	50	50	KKGA	
Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NNC(=S)Nc4ccccc4C)cc3N2)cc1C	2794188	UVHPJNLZSIUJRN-QUCCMNQESA-N	502.566	5.100	50	50	KKGA	
CCOc1ccc(NC(=S)NNC(=O)c2cccc(COc3ccc(Br)cc3)c2)cc1	2795656	TYPQVQCMOFFLGP-UHFFFAOYSA-N	500.418	5.058	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)c1sc2ccccc2c1Cl	4260732	NGLJGBLRSGARQH-MEGHBNGPSA-N	539.838	6.700	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)c1cc2ccccc2cc1O	4261173	DJMJNPRKUCTVSG-UECKQEGESA-N	515.363	5.691	50	50	KKGA	
CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4329601	SYBCWCOJOPHXLN-IZYHBKOJSA-N	634.472	5.711	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	4372524	CXXMQTQJQVHHDL-NXYZXBHKSA-N	593.215	5.191	50	50	KKGA	
N#CC1=C(N)N(c2nnc(SCc3ccccc3Cl)s2)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1	12376101	VFUPHYBYWJHXSO-OAQYLSRUSA-N	506.056	5.789	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1cccc(Oc2ccccc2)c1	51075631	QKSCZKLTZOARMD-FDAWAROLSA-N	527.049	6.773	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	102273486	JIYNYDHVPCYQDC-UXHLAJHPSA-N	502.055	5.635	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1	102280544	GUSPVMYKRNJVQS-AVLPFNLUSA-N	619.674	10.323	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	102303744	DTWXRMZAGIDYQB-MTQGERJSSA-N	527.503	7.439	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc(Cl)cc1)N2	229864114	LQZJYWUXBWEHRM-NPIMDBKXSA-N	649.552	8.293	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Br)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	253531107	RHVUWCOPIAXOFJ-RWYOEKBSSA-N	565.746	10.076	50	50	KKGA	biogenic
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC)cc4)ccc32)ccc1OCc1ccccc1	1775975156	FKBXIKGPMNKSEM-HKBQPEDESA-N	548.595	6.110	50	50	KKGA	
N#CC1=C(N)N(c2cc(Cl)cc(Cl)c2)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2	667813	JBOTVFCQCIBSSI-CLYVBNDRSA-N	530.411	6.421	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/C=C/c1ccccc1	2284287	AFWUVRSIZJSZRI-ZJTIKOGTSA-N	508.434	6.149	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCC)cc2)cc1	2531473	IVGHEKVBQBGADR-OGLMXYFKSA-N	523.383	5.396	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccc(Cl)c(Cl)c1	2532245	CTCRYDHNWHCOKF-RPPGKUMJSA-N	506.183	6.047	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(C)c(C)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210164	VJDHGGRXEZTEKB-IPPBACCNSA-N	523.010	5.928	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4230283	GTLXWDKNROFBGL-SVMUSQEWSA-N	517.379	5.739	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)sc2c1CC[C@@H](C)C2	4283338	JQTLDRNWSJGRGG-UVPDUMAMSA-N	554.068	5.371	50	50	KKGA	
O=c1oc2c([N+](=O)[O-])cc(Cc3ccccc3)cc2cc1SSc1cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2oc1=O	150389223	VINACOMIUUIOOP-UHFFFAOYSA-N	624.652	7.697	50	50	KKGA	
COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccccc2)cc1	196371350	MPWZRRNTMBTDHR-PMEFXATGSA-N	757.964	7.745	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(F)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	245325716	HPZGEMYPFDZCEL-YGFVOSGVSA-N	593.507	8.657	50	50	KKGA	
Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C(\C#N)C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1	1875389186	FVDUBZDVOHZKJU-LFYBBSHMSA-N	533.259	7.071	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1Cl	2530596	BBEUSNGMRMYGNK-FJEPWZHXSA-N	523.372	5.904	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1	2543966	NEOAUZNCCSCBKH-RPPGKUMJSA-N	522.182	5.748	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1ccc(OCc2ccccc2)cc1	2594408	KCJUZBTXKFFJKF-BIZUNTBRSA-N	598.526	6.518	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(-c3ccccc3)cc2)N1	3998262	VLVCEWDLAKKLNQ-SSEXGKCCSA-N	547.705	7.366	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)cc1	4282732	ZJXYWKMNBOGXNC-ALQBTCKLSA-N	615.042	5.308	50	50	KKGA	
CC(C)(C)C1CCC(=NNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1	12381351	WQOUNGMSTBEASH-UHFFFAOYSA-N	509.594	5.609	50	50	KKGA	
O=C([C@H](Br)[C@H](Br)c1ccccc1)[C@H](Br)[C@H](Br)c1ccccc1	100180014	YQZQHNNMRZCOOF-KLHDSHLOSA-N	553.914	6.355	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)c(OC)c2)cc1	102285387	FFXSOJILGZSTFF-ROMHNNFLSA-N	566.783	8.635	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)Nc1cccc(Cl)c1Cl	2521818	QOFNDOJZILMFJY-LUOAPIJWSA-N	525.175	5.608	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1	2531152	NMEZITXSQUBILM-XODNFHPESA-N	534.783	5.354	50	50	KKGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)c1	2543924	IFKFXCKDDWCQIW-VWJSQJICSA-N	534.399	5.554	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1ccccc1Cl	4327414	BTRTULDMAHUTDO-FYDYWCEBSA-N	531.790	5.248	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1)c1cccc2ccccc12	8916649	DVPMGFHWLDGNIG-DFKUXCBWSA-N	505.647	6.337	50	50	KKGA	
N#C/C(=C\Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	100439526	XFNLQRNYRBQCKS-OQKWZONESA-N	541.683	6.711	50	50	KKGA	
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	101132088	RMZKWMMLXNAHKO-TZHWMEPESA-O	607.026	6.452	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)ccc1OC(=O)c1sc2ccccc2c1Cl	102310323	MYDOXNJULLHDQN-FJEPWZHXSA-N	592.102	5.914	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	1432016	VRIOSIQRYJFWDO-VWLOTQADSA-N	514.379	5.983	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3-c3ccccc3)ccc21	1893863	SEPYKVKHMOEVBA-FMFFXOCNSA-N	560.683	6.313	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3cccc(Br)c3)C3=C2C(=O)CCC3)cc1COc1ccc(F)cc1	2089773	IJGAMFYSILRTOO-MUUNZHRXSA-N	574.450	6.481	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1[N+](=O)[O-]	2325155	KZRDDAWHSIJMBR-LGJNPRDNSA-N	527.393	5.392	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)n2-c2ccc(C)cc2)cc1	2325630	XFNCGRMEHBUHCM-MZJWZYIUSA-N	537.001	5.055	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4232011	JKGOZKULQGFNHN-KCSSXMTESA-N	612.491	6.176	50	50	KKGA	
Br[C@H]1CC[C@@H](Br)[C@H](Br)CC[C@H](Br)[C@H](Br)CC[C@H]1Br	6827609	DEIGXXQKDWULML-PQTSNVLCSA-N	641.700	6.922	50	50	KKGA	in-vitro
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccccc2C(F)(F)F)N1	101721206	SUQAZNSFBRVFRL-AREMUKBSSA-N	583.035	7.065	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/C(=S)Nc3ccccc3)n2-c2ccccc2)cc1	102302125	GPLQZNMCSLLFSK-RDRPBHBLSA-N	528.707	5.865	50	50	KKGA	
COc1ccc(O)c(/C=N/NC(=O)[C@@H](C)Sc2nnc(CNc3ccc(I)cc3C)n2-c2ccccc2)c1	150391686	OCPQRFLFXGVMLB-RXXZHPLBSA-N	642.523	5.138	50	50	KKGA	
C/C(=N\NC(=O)c1ccccc1S(N)(=O)=O)[C@H](CN(CC(C)C)CC(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	150661951	PRVZTMJNLGTEIR-VOBDGCNISA-N	646.810	5.314	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257347983	AFPUQLBJNOEKFF-JVPJGYCQSA-N	505.227	8.894	50	50	KKGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc2[C@H]1c1c(F)cccc1Cl	1775976448	MSVYMKPSMXJSDU-HXUWFJFHSA-N	535.778	5.227	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Cl)c3)n2-c2ccccc2)cc1	2347775	NXNKCNNOBFBMNW-STBIYBPSSA-N	504.059	6.128	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2530412	MIQDLOUZZDJYGO-QXUDOOCXSA-N	534.999	6.909	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1	2531092	IKQFMWAPOLKIPV-ZSNJKBEMSA-N	599.470	7.608	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)cc2)cc1OC	4335770	UNSCSPLMVXLCAG-BRVWEASZSA-N	524.573	5.508	50	50	KKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/c3c4ccccc4cc4ccccc34)nc3ccccc32)cc1	13660603	ZYEYEYYWORSYQG-HNSNBQBZSA-N	514.654	6.942	50	50	KKGA	
O=C(O)c1cc(N=C=S)ccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12	150346747	MCXYFYWNOWPDMA-UHFFFAOYSA-N	704.972	7.753	50	50	KKGA	
C[C@H]([C]1[CH][CH][CH][C]1c1ccccc1P(c1ccccc1)c1ccccc1)P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	169731130	KPEGPBSDYBZSDZ-RUZDIDTESA-N	809.591	11.165	50	50	KKGA	
CC(=O)Nc1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccccc1F)N2	229865916	PREJUUCGALKQSW-FUWIRAOVSA-N	512.006	6.731	50	50	KKGA	
Cn1c(SCC(=O)NN=Cc2ccccc2OCc2ccc(Br)cc2)nnc1-c1ccccc1	245239217	GOGMBEDDAWJITP-UHFFFAOYSA-N	536.455	5.066	50	50	KKGA	
COc1cccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(COc4ccccc4C)c3)c3ccccc3n2)c1	2089780	XZASVDXEFOIDFI-QXUDOOCXSA-N	531.612	6.570	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1I)c1ccc(Cl)cc1Cl	2530348	BTKOCMODVYVNFZ-IPPBACCNSA-N	589.216	6.734	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccc(Br)o1	4229810	LXODERWQRWRDPZ-BHGWPJFGSA-N	503.761	5.893	50	50	KKGA	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NN=C1CCCCCCCCCCC1	8826722	OTAQUJBAQFKPIV-UHFFFAOYSA-N	514.648	5.567	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	102317587	RDBNEGSIGWFVTO-PUIHGENOSA-N	580.262	6.291	50	50	KKGA	
CCC(C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1	102317897	FEFKRNZSSXVANS-TWOPAUOSSA-N	548.643	5.471	50	50	KKGA	
COc1ccc(OC)c(P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C	169724109	KYTUFIMHJNRPLC-UHFFFAOYSA-N	796.673	12.574	50	50	KKGA	in-vitro
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(Br)C(C)=O)[C@@H]2CC[C@@H]3[C@H](Br)C(=O)CC[C@]3(C)[C@H]21	257356991	LLUDYVMBVXVHTF-IFYFQEPQSA-N	532.313	5.236	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(Cl)c2C)N1	1144661	SGTKOMNICUYVTD-VWLOTQADSA-N	537.016	6.087	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530562	OLVQPEXPPSCDNR-ZMOBYHMNSA-N	521.784	5.792	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	2532031	HDQYYKCRQQEGBC-PNQUVVCRSA-N	560.846	5.961	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1	2544505	JKAXGXBTLIRBAI-JFLMPSFJSA-N	515.791	5.874	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)c(C(C)C)cc1Br	4229706	KGTZCPJJIZRBRC-XAZZYMPDSA-N	599.934	7.497	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)c(OC)c3)n2-c2ccc(C)cc2)cc1	100851938	UXOVPGGLUDYKHL-QXUDOOCXSA-N	593.709	6.081	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CC[C@@H]4CC[C@H](O)[C@@H](O)C4)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	215846578	SPLVLZDHFGEUJL-IDOQRXPGSA-N	959.694	8.269	50	50	KKGA	
Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)C(=C(C#N)C#N)c2cc(S(=O)(=O)Nc4cc(C)ccc4C)ccc2-3)c1	2578397	ONDFREKZKDBDPH-UHFFFAOYSA-N	594.718	6.351	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1c(OCc2cccc(Br)c2)ccc2ccccc12	2929351	XMRJVMPKGQOFAJ-AASYHSMQSA-N	582.292	6.861	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)cc2OCC)cc1	4347165	PYVZIYLZZSDVOO-IZHCQNPVSA-N	566.654	6.678	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	4360549	XZKJFXXHXDRYLI-KBVAKVRCSA-N	519.384	6.556	50	50	KKGA	
CC(/C=N/NC(=O)CCn1c2ccc(I)cc2c2cc(I)ccc21)=C\c1ccccc1	4528069	OOAKQVLAPWJUGP-KMHPQMAUSA-N	633.271	6.599	50	50	KKGA	
Br[C@H]1CC23CSCC2(C[C@H]1Br)C[C@@H](Br)[C@@H](Br)C3	101042800	AQSPUIQUKLGURA-VDUKMOIZSA-N	511.943	5.348	50	50	KKGA	
CC(=O)N/C(=C(/Cl)SCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101126756	FVVKMOFNNZIBIN-ZQHSETAFSA-O	503.027	6.415	50	50	KKGA	
N#CC1=C(N)n2c(s/c(=C\c3ccc(OCc4ccccc4Cl)cc3)c2=O)=C(C#N)[C@H]1c1ccc(OCc2ccccc2Cl)cc1	150385689	LQOPTVCSNOBGFH-UGPZJXAXSA-N	663.586	6.326	50	50	KKGA	
COc1ccc(CO[C@H]2C(=O)[C@]3(C)[C@@H](OCOCc4ccccc4)C[C@@H](OCc4ccc(OC)cc4)[C@@]4(COC(C)(C)O4)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O)CC[C@H]2C3(C)C)cc1	169835469	QKKZEJSKDHUKHE-VMBKWGMTSA-N	903.239	9.812	50	50	KKGA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(Br)C(C)=O)[C@@H]2CC[C@@H]3[C@H](Br)C(=O)CC[C@@]3(C)[C@H]21	257356990	LLUDYVMBVXVHTF-AWRXSQJWSA-N	532.313	5.236	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)C(=O)Nc1cccc(Cl)c1Cl	2531314	FLOOHGSGMJTWNU-AMVVHIIESA-N	540.790	6.108	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532287	VCXWDMVYVHFURX-DQKNBXDWSA-N	522.988	6.783	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Cl)cc2)cc1	2543189	ZUFWAPNWEDERIY-JFLMPSFJSA-N	515.791	5.874	50	50	KKGA	
N#Cc1ccc(OCc2ccc(/C=N/NC(=O)c3cc(-c4cccc(Br)c4)nc4ccccc34)o2)cc1	2759931	FPVBEWOMGIZHJO-VTNSRFBWSA-N	551.400	6.472	50	50	KKGA	
O=C(Oc1cccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1Cl	4232340	IUFGNKHBJITKNL-WCMJOSRZSA-N	602.883	6.431	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4282391	GXBMLIUYGYHBHY-VTNSRFBWSA-N	575.408	5.554	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc23)sc2c1CC[C@@H](C)C2	4293028	IXVZVXVGGWNFMC-QJTZLFFHSA-N	597.693	5.819	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(OC)cc1	4302330	BAYOANJGPRJBOO-QCLOQBNLSA-N	512.562	5.384	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)c1ccccc1Cl	4355190	HFQVPQZRPIGIQK-FJEPWZHXSA-N	567.823	6.013	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc2OC)cc1	102316372	RAIIUGBQNFIQQY-KCSSXMTESA-N	544.991	5.919	50	50	KKGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	2530451	CSDDENCMKBZPRH-VTNSRFBWSA-N	555.845	7.160	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	2531335	PHRTUQUDRMQUDX-IPBVOBEMSA-N	555.201	5.617	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl	4231975	HLOQTFZZFXFOLA-ALQBTCKLSA-N	618.498	6.931	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1	4259490	MMUSNGOOQQCFED-OCSSWDANSA-N	538.442	5.087	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)c(C(C)C)cc1Br	4283007	RQXNEVJOHFDDPA-SCVNHCMCSA-N	614.334	6.791	50	50	KKGA	
C[C@@H](I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95682063	NUNKCHDMLFIONG-GSVOUGTGSA-N	538.032	6.574	50	50	KKGA	in-vitro
Cc1c(Br)cc(C(C)C)c(OCC(=O)N/N=C2\C(=O)N(C)c3ccc(Br)cc32)c1Br	100311906	NXYXCPPRHBCXCA-XHPQRKPJSA-N	602.121	5.282	50	50	KKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(Br)cc3)[nH]n2)cc1	102302568	LPLYHFQETPCIPB-TURZUDJPSA-N	511.464	6.733	50	50	KKGA	
O=[N+]([O-])c1ccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3[C@H](Cl)[C@@H](Sc4ccccc4[N+](=O)[O-])C[C@@H]23)cc1	239073264	GUTBZWPDHFRXQM-HJLSZHNASA-N	532.021	7.695	50	50	KKGA	
O=C(CCc1cc(Br)c(O)c(Br)c1)NN=Cc1cc(Cl)cc(Cl)c1O	254523691	RWZNGYDRYPZPDR-UHFFFAOYSA-N	510.997	5.013	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)C(Oc1ccccc1)Oc1ccccc1)c1ccccc1Cl	2544022	JCIBFMGNDHTFNG-FDAWAROLSA-N	579.834	6.256	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1cccc2ccccc12	2552751	GNVLMKDIYKUMEV-OKCVXOCRSA-N	527.989	6.016	50	50	KKGA	
N#CC1=C2N=C(N)c3c(sc4c3C3CCN4CC3)N2C2=C(C(=O)CCC2)[C@@H]1c1ccc(C(F)(F)F)cc1	15022278	ZEOGQHNGVNUOPQ-LJQANCHMSA-N	521.568	5.529	50	50	KKGA	
C(=C/c1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(N2CCCC2)o1)\c1ccccc1	100020268	ONQYCNKVXSUONX-WCWDXBQESA-N	501.590	6.065	50	50	KKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(OCc4ccccc4)c3)[nH]n2)cc1	102300516	WGVPHCIBRTVIBJ-PPFNPFNJSA-N	554.691	7.168	50	50	KKGA	
CCCCCCCOc1ccc(/C(CCC)=N/NC(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)c(O)c1	102909660	RSQZWZUERVHSLN-OWUNREOMSA-N	512.694	7.368	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	150638209	MUYCQMNIEISBIV-CHSHITCJSA-N	722.990	7.650	50	50	KKGA	
COCO[C@H]1CC[C@]2(C)[C@H](C[C@H]3C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)[C@]1(O)O[Si](C)(C)C(C)(C)C	169833037	VIDUCOZUZFJIFM-FDALYLOWSA-N	699.087	7.937	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1OC	1896898	UKSKIRJZYXBFKS-LQKURTRISA-N	566.481	5.347	50	50	KKGA	
N#C/C(=C/Nc1cccc(C(F)(F)F)c1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1	2280990	CGGCLLFSJBAYOC-RAXLEYEMSA-N	518.314	6.674	50	50	KKGA	
CSc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1	2308171	MWHODEJKRZNPBI-JFLMPSFJSA-N	508.072	5.860	50	50	KKGA	
N#CC1=C(N)N(c2nnc(SCc3ccc(Cl)cc3)s2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1	12374804	ZEZABPKCEANJIZ-FQEVSTJZSA-N	507.044	5.184	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3cccc(Br)c3)n2-c2ccc(Cl)cc2)cc1	100851926	FEKJDMPWIDBMOL-LQKURTRISA-N	570.900	5.991	50	50	KKGA	
O/C(=N/C(=C\c1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	102300850	HQMCXAJESHPYRA-WGPBWIAQSA-O	519.004	7.637	50	50	KKGA	
CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(SCC(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)=C(C#N)[C@H]2c2ccco2)cc1	150386565	JTXJYGGMTRCUPV-NDEPHWFRSA-N	674.801	6.280	50	50	KKGA	
Brc1ccc(-c2nnc(SSc3nnc(-c4ccc(Br)cc4)n3-c3ccccc3)n2-c2ccccc2)cc1	150465114	ARFARNQWVVVNIW-UHFFFAOYSA-N	662.436	8.506	50	50	KKGA	
COc1ccc(COC[C@@](OCc2ccccc2)([C@H]2C/C=C3/CC[C@@H]([C@@H](OCc4ccc(OC)cc4)C(=O)[C@H]2C)C3(C)C)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCc2ccc(OC)cc2)cc1	169837441	NCARLXPQRGMSKE-AHANGZLJSA-N	921.301	12.355	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)[C@H](Br)[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)CC=C(c4ccccc4)c4ccccc4)[C@@H]3CC[C@@H]2C1	257357371	NSWAYJFVGREPHR-GBINOQGBSA-N	631.695	9.288	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)[C@@H]2c1cc(Br)cs1	713281	OFGUZYURAJQRNS-LJQANCHMSA-N	533.289	6.214	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530142	JDGZYBQMQIQMLD-VTNSRFBWSA-N	533.411	6.623	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2-c2ccccc2)cc1	2704895	OOEHVWAZYKVYIH-QLQYKETESA-N	597.829	7.775	50	50	KKGA	
Cc1cccc(NC(=S)NNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(C)c(C)c2)N3)c1	2794269	XXJQEXKXSJXVCG-AZUAARDMSA-N	502.566	5.100	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4229667	RVSWYQKCNSOQFY-FJEPWZHXSA-N	521.038	6.735	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	102316993	RJWKXJSOEHXUDX-FEZSWGLMSA-N	513.122	8.491	50	50	KKGA	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	224691248	JIMUSIJZSKRZJA-WXOQYFMXSA-N	574.884	7.613	50	50	KKGA	
CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1/N=C1\[C@@H](Br)[C@H]2CC[C@@]1(C)C2(C)C	252485028	GMRWFFOCVOKFBW-NIVJVZSNSA-N	530.506	7.834	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)ccc1OC(=O)c1ccccc1Cl	2513442	MYZONVFDNLIWIW-KCSSXMTESA-N	528.992	6.219	50	50	KKGA	
COc1cc(C(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc(OC)c1OC	4210103	VFJNDQKARPQJBS-CCVNUDIWSA-N	524.982	5.564	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1	4335684	ILDLLHKVYKTPDE-UZMMJWQXSA-N	561.432	6.138	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)cc2OCC)cc1	4347455	CGBMGUSXBSFGFG-VATYCDQCSA-N	552.627	6.288	50	50	KKGA	
COc1ccc(/C=N\NC(=O)[C@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cc1COc1ccc([N+](=O)[O-])c(C)c1	32573550	SZZBJQZWLYDWBU-NTZHMZQUSA-N	515.610	6.042	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	102283521	NOVGGSXRJLZWOK-XPGZBYHPSA-N	639.620	9.583	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c3ccc(OC(=O)c4ccc(OC)cc4)c(OC)c3)cc2OC)cc1	150579577	LRRJMAOUUQALDJ-GCQSSKKOSA-N	766.848	6.881	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1	2531757	YPDKCOPYNLAEDE-SGOVFIMHSA-N	532.596	6.529	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)cc2OC)cc1	4259792	XDRVQHOMCHIAKH-QLQYKETESA-N	637.516	7.334	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4287304	UTADGWAOJOIFSZ-ZAHZQSQGSA-N	631.523	6.954	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)c(OC)c1	4295767	RYVLDZFDHOXDSS-OCSSWDANSA-N	509.002	5.584	50	50	KKGA	
OCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCO	44630088	ZHTKKUFQSKSIKL-UHFFFAOYSA-N	547.012	11.275	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccccc2CN(Cc2ccccc2P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)[C@@H]2CCCC[C@H]2N)c1	169677060	JGZZEPZYYHSWHV-CDKYPKJRSA-N	775.014	9.942	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccc(OCc2ccccc2)cc1	2519956	CJMZXPGPULEOLB-UCXQNJRISA-N	555.428	6.411	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)cc2)cc1	2578275	OJOYNIIXYGNULF-FDAWAROLSA-N	514.965	5.911	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)c(C(C)C)cc1Br	4259860	QHCFNSFWWULUFN-IPPBACCNSA-N	527.390	5.768	50	50	KKGA	
CCN(CC)C(=O)c1sc(NC(=S)NNC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c(C(=O)OC)c1C	59603449	RNLMFZMAUDZRMD-UHFFFAOYSA-N	579.704	5.073	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	102316413	OWUKEBFNGSRBBY-DPNNOFEESA-N	524.983	6.675	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccccc2C(F)(F)F)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl	150662380	XBFKGFKBDWLJOF-OTNCWRBYSA-N	646.034	6.964	50	50	KKGA	
c1ccc([P+](CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	169714668	UYGONIRTYNSCEQ-UHFFFAOYSA-N	664.854	10.095	50	50	KKGA	
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@H](Br)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1	229918863	JYZNDQLCHFXCEM-DPBKKLHQSA-N	561.601	7.083	50	50	KKGA	biogenic,in-vitro
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	239297291	DYSIKSRHWFWIRQ-BFYKDQAASA-N	511.987	6.550	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3c(Cl)cccc3Cl)nnc2-c2ccc(C)cc2)cc1	2353556	YNEOABCRJNOXBY-CCVNUDIWSA-N	526.449	5.801	50	50	KKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1	5359185	RVFHKXSCSNSYEV-QNKGDIEWSA-N	525.077	7.038	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4ccc(C)c(C)c4)cc3)sc2c1	25584171	CMGLYGSRNAYGDA-IPPBACCNSA-N	523.010	5.928	50	50	KKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1	43761101	BSPRRTFOIVGTKG-HNSNBQBZSA-N	521.020	6.844	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccccc2Cl)c1	2531653	BYLWPRHRVWMOJW-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)COc1cccc(Cl)c1	2532177	AKDFBSOBUOSAOW-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532185	UDEAOTHDSQTXAL-VBICMNQQSA-N	517.925	5.538	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)Cc3cccc4ccccc34)cc2OC)cc1	4282961	MKJWCWNGWIOSLA-RUMWWMSVSA-N	510.590	5.939	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(-c3ccccc3)cc2)=C(C#N)[C@@H]1c1ccc(Br)cc1	100542378	LJZPBUJBFPMOII-NDEPHWFRSA-N	543.486	7.017	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCCC)cc1	102282553	GFWQWQZXHFDHJP-DFKUXCBWSA-N	559.545	7.828	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3cc(Cl)cc(Cl)c3)C3=C2C(=O)CCC3)cc1Cn1cc([N+](=O)[O-])cn1	659593	UVUIXEUFAVHRKD-RUZDIDTESA-N	565.417	5.460	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N1	1136867	FXVNXIQQDXQIAU-AREMUKBSSA-N	533.053	6.256	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc([N+](=O)[O-])cc2)=C(C#N)[C@H]1c1ccc(Br)cc1	1199349	FRHZMXXIUJCWQQ-JOCHJYFZSA-N	512.385	5.258	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530574	VSQRTQAKTFFKPA-VTNSRFBWSA-N	549.410	6.564	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1	2530606	ICSBZFSRLSPTMQ-HOLWZMPHSA-N	518.569	6.138	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc23)sc2c1CCCC2	2531454	HNRVTBJXGNCRQR-DPNNOFEESA-N	583.666	5.573	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)C(Oc1ccccc1)Oc1ccccc1)c1ccc(Cl)cc1	2543024	URXWNUHHWPBSCZ-KEIPNQJHSA-N	550.998	6.647	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209520	AVQVBOXFGZCXMD-XOUCVQQTSA-N	587.879	6.463	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1	4210604	DPIWBBJVRHRZOO-FJEPWZHXSA-N	514.010	5.288	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3cccc4ccccc34)cc2OC)cc1	4259930	NUUYCYYKQLHVKO-OQBLXMOZSA-N	540.616	6.164	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2Br)cc1	4261203	GOOKSHDDXVPAKQ-OGLMXYFKSA-N	503.400	5.855	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc(Br)c2)cc1	4283017	QSXFNZNDZGZNFT-DHRITJCHSA-N	516.189	5.503	50	50	KKGA	
Cc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)c1	4327516	RKDNVSQPJVRBLU-ATZGPIRCSA-N	590.419	5.829	50	50	KKGA	
CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@H](CCl)C[C@@H]4[C@]3(C)CC[C@H]3[C@](C)(C(=O)O)[C@@H](O)[C@@H](O)C[C@]43C)[C@H]2C1	4887185	CWHJIJJSDGEHNS-MXEGGOOOSA-N	537.137	5.488	50	50	KKGA	biogenic
CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(N)=C(C#N)[C@H]2c1cc(CN2CCOCC2)cs1	12402335	XPFZXTUSGGUGOJ-DEOSSOPVSA-N	509.075	5.175	50	50	KKGA	
O=C(OCOC(=O)c1c(-c2ccc(CBr)cc2)cccc1-c1ccc(CBr)cc1)c1c(-c2ccc(CBr)cc2)cccc1-c1ccc(CBr)cc1	150547300	GLRGFRCOHKIXIV-UHFFFAOYSA-N	932.341	12.906	50	50	KKGA	
C/C(I)=C/C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@@H](C1=O)[C@H]23	169832722	ONMIWKKQELEXSH-NFXWRVRISA-N	514.564	7.305	50	50	KKGA	
CCOC(=O)[C@H](C[C@@H](C(=O)OCC)P(=O)(c1ccc(C)cc1)c1ccc(C)cc1)P(=O)(c1ccc(C)cc1)c1ccc(C)cc1	195768587	YGCJCLLAHGBAAM-PXLJZGITSA-N	644.685	6.502	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H](CCI)[C@](C)(CCI)[C@H]3CC[C@]12C	216029493	KXOSGSAMSSIDCR-MURXZMBNSA-N	626.489	9.574	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2529579	KOULHSBECICEOH-XODNFHPESA-N	521.784	5.794	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(Cl)cc2Cl)c1	2531945	GJUIYTRZGICQOE-KKMKTNMSSA-N	536.209	5.813	50	50	KKGA	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210630	BDOJSXGLSZCOBI-PJAVDKHJSA-N	523.954	5.600	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	4365824	YLPFGRYBTWIWAD-JOXMEQDKSA-N	673.936	8.428	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1)c1ccc(Cl)c(Cl)c1	4527513	DIGJPWLXLOOYCZ-OGLMXYFKSA-N	510.450	6.182	50	50	KKGA	
C/C(=N\NC(=O)c1cn(C)c2ccccc12)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1	20159521	MCOGJAKKUYSJNQ-KLPHOBTLSA-N	502.390	5.104	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	169745832	KVHQIELPHWJPSY-WXQJYUTRSA-N	660.840	5.211	50	50	KKGA	in-vitro
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	239297293	DYSIKSRHWFWIRQ-JYTHNSPOSA-N	511.987	6.550	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@]1(C)CC[C@@H](OC(=O)c2ccccc2)C[C@@H]1C[C@H]3Br	257349133	LRUCATHKPYDWOQ-LXRAFZEZSA-N	571.684	9.707	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3c(Cl)cccc3Cl)nnc2-c2ccccc2)cc1	2342496	BJIIRVBYXIKAKP-RWPZCVJISA-N	526.449	5.882	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2530643	CZTKUTDHMYREMB-IPPBACCNSA-N	543.845	6.283	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(OCc2ccc(Cl)cc2)cc1	2543296	IYFSLAGKNYBQBU-KPGMTVGESA-N	553.829	7.209	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4209707	YRFWFXDQGXHIHE-JNIZBEHLSA-N	528.992	6.056	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(OC)cc3)ccc3ccccc23)sc2c1CCCC2	4329898	SLKMQOJVBCJWNH-DPNNOFEESA-N	599.665	5.273	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)cc2)cc1	4355227	QGIOLMQYSWPDKE-ZFNHKAKMSA-N	508.574	5.889	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@@H]1c1cccs1	12360552	KUZRSWJLSVBXKB-QFIPXVFZSA-N	510.497	6.480	50	50	KKGA	
CC(C)(C)C(=O)N/C(=C/Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100470908	SFVRUFJZILURNU-FAJYDZGRSA-O	531.081	7.387	50	50	KKGA	
O=C(Nc1ccccc1)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	100472602	OFCTUUKUUNAGKT-HMZBKAONSA-O	527.584	5.891	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	102307700	HFPNMEZPLQDSAV-DSLLQGFASA-N	561.874	7.388	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(C)cc1	102317037	UXOMFBSEAHZASB-IWBSIUBASA-N	571.600	8.908	50	50	KKGA	
O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O)c1ccc(-c2ccccc2)cc1	150401724	PETLOKXHNUUKMQ-RXSDPHHZSA-N	637.324	5.676	50	50	KKGA	
O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)c1ccc(-c2ccccc2)cc1	239174048	PETLOKXHNUUKMQ-GHMQEZDJSA-N	637.324	5.676	50	50	KKGA	
O=C(COc1cccc(Cl)c1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2530655	BAHPRKQDIRHGNN-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)cc1	2532164	DCBQSLUBRBYBLG-OCSSWDANSA-N	515.953	5.200	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	2569205	RLGLRYPYXYIZDY-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
CCc1ccc(OCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4261211	RSSDDJSIEIFQMH-KEIPNQJHSA-N	530.628	6.210	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])c(C)c1	20352798	WFPKYEXRTSAKLC-RPPGKUMJSA-N	502.310	5.202	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)[C@@H](Cl)C(=O)Nc2ccccc2Cl)cc1	100822076	FVZSQRCBGKCNNW-WJOKGBTCSA-N	589.648	9.969	50	50	KKGA	
COc1cc(/C=N\NC(=O)CSCC(=O)N/N=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	169616337	YSVAMRYFVCZCSB-IPYSUTSPSA-N	778.669	5.255	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1	169798539	ORRRQZAEMCGPHS-SXACZLHWSA-N	757.964	7.745	50	50	KKGA	
O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1cccc(OCc2ccccc2)c1	1826844	BYWPXDQLPJSSEV-CVKSISIWSA-N	506.678	5.652	50	50	KKGA	
COc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c1OC	2352783	ZHNIZJWTLXIXGR-RWPZCVJISA-N	522.030	5.156	50	50	KKGA	
C[C@@H](c1ccccc1)N(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1	2559892	ZVNAHLJBPYKGBV-HKBQPEDESA-N	545.647	7.315	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)c1cccc(Br)c1	2584956	WIOQSLHNTZXJLX-BRJLIKDPSA-N	536.607	5.848	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	2585007	XRTVPYMZTDQUSF-KVSWJAHQSA-N	526.203	6.682	50	50	KKGA	
CSSCCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1	3986508	TVEHPTDUSKNJAT-OAQYLSRUSA-N	684.243	8.083	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl	4283228	BWWIEMXNMMUDAM-PUHLOBNQSA-N	645.282	6.827	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4283546	JHQLQPBJKRHGIU-ZKJHFGPLSA-N	536.209	5.893	50	50	KKGA	
COc1ccc2nc(Cl)c(/C=C(\C#N)c3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)cc2c1	100367867	GLMPTNXYEHMYNO-FRKPEAEDSA-N	550.821	6.953	50	50	KKGA	
O[Si]1(C2CCCCC2)O[Si]2(C3CCCCC3)O[Si](O)(C3CCCCC3)O[Si]3(C4CCCCC4)O[Si](O)(C4CCCCC4)O[Si](C4CCCCC4)(O1)O[Si](C1CCCCC1)(O2)O3	170172608	GAUUYVMFTLBDED-UHFFFAOYSA-N	973.692	11.066	50	50	KKGA	
O=C(c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239212543	SXBUQXZOBWJRFK-QEMWLPKUSA-N	824.158	5.482	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	245325932	HVEKKIFYJCDJLJ-VYTSZGCMSA-N	644.407	9.825	50	50	KKGA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](Br)C(=O)[C@]12C	257357149	MHOABUMAFPMXIQ-MFZZPBNSSA-N	525.524	5.719	50	50	KKGA	
Cc1ccc2c(Cl)c(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)[C@@H]4c3ccc(F)cc3F)sc2c1	1775976160	KPHZUSJQOYFIPH-JOCHJYFZSA-N	508.933	6.579	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)COc1ccccc1Cl	2391544	GRAQCJWZBQFXAK-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)sc2c1CC[C@H](C)C2	2520322	NVSBDFFQQOGHME-PELXQUCJSA-N	583.666	5.511	50	50	KKGA	
CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)[C@H](Cl)C(=O)C(C)(C)C)c2)c(C(C)(C)CC)c1	4014662	PGTKBBBKIKZMMD-MUUNZHRXSA-N	605.647	8.674	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC	4231991	PWZAKYPAOOJWHU-JEPNHJGPSA-N	644.105	6.294	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCCC)cc2)c(OC)c1	25504302	TZKWBUSCGADMGD-AJBULDERSA-N	516.594	5.351	50	50	KKGA	
BrCCCCCCC1(CCCCCCBr)c2cc(Br)ccc2-c2ccc(Br)cc21	97976274	OJMAUBALNSWGDC-UHFFFAOYSA-N	650.131	10.169	50	50	KKGA	in-vitro
Cc1ccc(C)c(NC(=O)CC/C(=N\NC(=O)c2c(O)ccc3ccccc23)[C@@H](C)C(=O)c2ccc(O)cc2)c1	102300111	DARIHMOCHDYXKU-WOPRALEBSA-N	537.616	5.892	50	50	KKGA	
C[C@H](Oc1ccccc1Br)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	102308061	RSLORCAUUYGUJV-AYLNWMBDSA-N	557.853	6.454	50	50	KKGA	
COC(=O)[C@@]1(C)C[C@H]2C[C@]3(C)CC[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(S(=O)(=O)c2ccccc2)C1	169830603	OAXSPFYHNZNWBB-NFUSGRRLSA-N	520.764	5.322	50	50	KKGA	
C=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)NN=C(C)c1ccc(Br)cc1	245239289	HFJMHHUEXBGDRU-UHFFFAOYSA-N	533.883	5.125	50	50	KKGA	
COC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccc([N+](=O)[O-])cc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2	2188784	KPUGGSDATXJCEX-QFIPXVFZSA-N	532.622	5.263	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)ccc1O	2284292	SEFDOVNSSYYJOW-CCVNUDIWSA-N	542.448	5.588	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1	2531393	SDUFPQRFKSQIND-UGGDBLJYSA-N	547.405	5.748	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1	2542525	JVROPXQOUKDKNB-RWPZCVJISA-N	514.365	5.090	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	2542539	ISYILHUSUBPGRS-XKJRVUDJSA-N	576.845	6.178	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccccc1I	4229786	GYJDTQNNLSZFTH-LGJNPRDNSA-N	560.800	6.142	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4259905	VMAYFWWBUZHILM-KPGMTVGESA-N	542.016	5.807	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4261078	JEIDRMNKOMJXLH-ANGWUCRQSA-N	581.466	7.282	50	50	KKGA	
COc1cccc(/C=C(/C#N)C(=O)Nc2ccc3c(c2)OCCO3)c1OCc1ccc(Cl)cc1Cl	20274627	MPVQXMYQPPZMIZ-WQRHYEAKSA-N	511.361	5.898	50	50	KKGA	
C[C@H]([C]1[CH][CH][CH][C]1c1ccccc1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1	100032540	XOIDTERQAFCOTH-GDLZYMKVSA-N	549.699	9.104	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1cccc(C)c1	102274566	OEDQOPUQXXAQPL-ZTKZIYFRSA-N	515.492	7.348	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	102315984	JJUJSXPGKWUMQL-KBVAKVRCSA-N	598.464	5.786	50	50	KKGA	
CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(SCC(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)=C(C#N)[C@@H]2c2ccco2)cc1	150386564	JTXJYGGMTRCUPV-MUUNZHRXSA-N	674.801	6.280	50	50	KKGA	
COc1c(C(C)(C)C)cc(P(C2=C([C@@H](C)P(C3CCCCC3)C3CCCCC3)CCC2)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)cc1C(C)(C)C	1857524101	DPPZYPOVJYKDOY-MGBGTMOVSA-N	761.109	14.300	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4cccnc4)c32)ccc1OCc1c(F)cccc1Cl	720794	NDQMEGXDZIJRRZ-JOCHJYFZSA-N	503.921	5.070	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)n2-c2ccc(Cl)cc2)cc1	1899392	OWXZCCCBIRFIPT-KBVAKVRCSA-N	572.094	5.641	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2521101	MNSNQGIMZPGOPT-VTNSRFBWSA-N	549.410	6.321	50	50	KKGA	
Cc1ccccc1C(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2544441	YKIFHZOFAMYVIL-VWJSQJICSA-N	534.399	5.554	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4259570	NGXSMKHOQFGMIG-WKULSOCRSA-N	507.359	5.850	50	50	KKGA	
Cc1ccc2cc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Br)cc3)c(Cl)nc2c1	4260506	BNQZGWDAPNTIEA-IPPBACCNSA-N	564.827	5.300	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1ccccc1OCc1ccc(Br)cc1	4261042	OJEJJJPJPFJSPM-OKCVXOCRSA-N	516.395	5.061	50	50	KKGA	
CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4302507	LZGUHYSDBVMCJU-FABQOPTDSA-N	591.447	6.523	50	50	KKGA	
COc1ccc(/C(C)=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1OC	5352936	RPXBTXBAQIUVAX-STBIYBPSSA-N	509.031	5.388	50	50	KKGA	
N#CC1=C(N)N(c2nnc(SCc3ccc(Cl)cc3)s2)C2=C(C(=O)CCC2)[C@H]1c1ccsc1	12374471	CEJGVQIAMFCSND-IBGZPJMESA-N	512.085	5.850	50	50	KKGA	
CCOC(=O)N1N=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)C1(c1ccccc1)c1ccccc1	101013357	KZPWPMIVEHIRSL-UHFFFAOYSA-N	583.692	7.736	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(C)cc1	102317110	REMGBAKUJLYLRE-DFKUXCBWSA-N	543.546	8.128	50	50	KKGA	
C[Si](C)(C)O[Si](C)(C)c1c(Cl)c(Cl)c([Si](C)(C)O[Si](C)(C)C)c(Cl)c1Cl	169816920	ZJRZALRMPQXUBV-UHFFFAOYSA-N	508.570	6.827	50	50	KKGA	
CO[C@@H]([C@@]1(O)[C@@H](CCO[Si](C)(C)C(C)(C)C)CCC2=CCC[C@@]3(C)[C@@H]2[C@H]31)P(=O)(c1ccccc1)c1ccccc1	169834974	OACAEBDMNCWCDE-FQYBKZOZSA-N	580.822	7.499	50	50	KKGA	
COc1ccc(O/C=C/[C@@]23O[C@@H](C[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@](C)(Sc2ccccc2)C3=O)cc1	216540238	RWQHFFCPOHQOHA-JKLPQSSGSA-N	512.744	6.640	50	50	KKGA	
COCO[C@H]1C(=O)C[C@H](C)[C@@H]([C@]2(OCc3ccccc3)CO[C@@H]2CCO[Si](C)(C)C(C)(C)C)C=C2CC[C@H]1C2(C)C	1501069218	SDMSCSIASDTNRN-QNNXTHSQSA-N	586.886	7.330	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3Br)nnc2-c2ccc(C)cc2)cc1	1828383	CCMDRCKNWKXORY-JFLMPSFJSA-N	536.455	5.256	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(=O)Nc1ccc(Br)cc1	2506411	WQIZMTUWPJLNCL-MZJWZYIUSA-N	567.241	5.153	50	50	KKGA	
O=C(COc1ccccc1Cl)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	2531261	QRCPGKVGNGYKIK-MHDJOFBISA-N	597.838	6.614	50	50	KKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4230265	CTRAQGGHGZPFNV-FMFFXOCNSA-N	553.615	6.123	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4232229	DMDMDQPBGCMWJV-VTNSRFBWSA-N	612.491	6.094	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2OC)cc1	4261079	VANHGYHEJBQZTF-FADJLKOXSA-N	582.653	6.201	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Br)cc3)cc2)cc1	4282879	BXEPDUKYJTZVRT-OQIQZUQJSA-N	525.399	5.375	50	50	KKGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4292332	HDMZUFFFGWYYJJ-XJECJHNESA-N	620.445	5.321	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccccc3Cl)cc2OCC)cc1	4335677	RHDNHQDMWBMSCG-STBIYBPSSA-N	510.974	5.276	50	50	KKGA	
c1ccc([P+](CCOCCOCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100857331	XKZOJGLLZIOOKQ-UHFFFAOYSA-N	640.744	7.008	50	50	KKGA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2	229886299	MGRAAYPCKABNEB-GFGYWYDVSA-N	607.132	7.556	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@]4(Br)C[C@@H](OC(=O)CCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	253522756	PZBUHTHCCFTXDY-GQOVXVNSSA-N	658.644	11.169	50	50	KKGA	biogenic
COc1ccc(-n2c(SCC(=O)N/N=C/c3c4ccccc4cc4ccccc34)nnc2-c2ccc(C)cc2)cc1	1758308	LKCZJVNHFQESFS-QXUDOOCXSA-N	557.679	6.800	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccccc1Br	1815013	BFDICNCRJZTIEN-VULFUBBASA-N	526.847	5.593	50	50	KKGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)sc2c1CCCC2	2532041	HTJYJMGKWFYUAI-KPGMTVGESA-N	557.031	5.613	50	50	KKGA	
CCN(CC)c1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	2893292	RWBMUUUIKSYBGN-RUZDIDTESA-N	519.487	6.236	50	50	KKGA	
COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2	3982151	WPTTVJLTNAWYAO-KPOXMGGZSA-N	505.699	6.379	50	50	KKGA	investigational
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4258734	KOISTIMSHVVKFY-KPGMTVGESA-N	542.016	5.807	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)cc1	4259002	QUJMKSRXZFBRAR-OEZLLYBRSA-N	515.393	5.919	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4292480	IZAHESCWXXIQOJ-KCSSXMTESA-N	605.489	5.128	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1OC	4347220	ZVEBRNSMJYLZGI-ROZPFKJRSA-N	577.431	5.756	50	50	KKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccccc1Cl)c1ccc(Cl)cc1Cl	5317824	KKDQJKNVFFUJQC-WKULSOCRSA-N	517.869	6.677	50	50	KKGA	
Clc1ccc(/C=C(\n2nnnc2-c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	102298521	IRVFAUIHORCCTP-WGPBWIAQSA-N	544.018	6.943	50	50	KKGA	
O=C(CN1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@@H]1c1ccccc1)N/N=C/c1cccc([N+](=O)[O-])c1	150447516	PIFQLAOJISLNPA-ATSFVSDYSA-N	649.505	6.167	50	50	KKGA	
CCOC(=O)c1c(NC(=O)CCCl)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1C2	230106306	LYQYBPJEQKARMN-XJEZSFAFSA-N	502.076	6.071	50	50	KKGA	biogenic
O=C(CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)Nc1cc(Cl)ccc1Cl	239338771	LEPONHGAQRNSAC-VNUXUXBQSA-N	581.132	5.270	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)s3)n2-c2ccc(OC)cc2)cc1	1870879	DQXSWSQXJFPJGA-DHRITJCHSA-N	558.483	5.018	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(F)(F)F)cc3)n2-c2ccccc2)cc1	2304514	IUWGRMOUNVYSSE-WKULSOCRSA-N	511.529	5.204	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(Cl)c(Cl)c3)NC3=C2C(=O)CC(C)(C)C3)cc1	2835464	SEWUQTILGNVPMU-DEOSSOPVSA-N	542.488	6.439	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccn(Cc2ccc(Cl)cc2Cl)n1	4210037	FDPUMMSROKYNKW-XAZZYMPDSA-N	583.884	7.089	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc2OC)cc1	4232064	ZJXMHMRWKCMCPD-FMFFXOCNSA-N	622.099	5.921	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1	4258670	VZKFZOHTPNKTRY-KCSSXMTESA-N	554.990	5.209	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4260688	GRSJQXQPDOMZLY-OJPXDDBDSA-N	517.379	5.739	50	50	KKGA	
N#C/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)Nc1ccccc1Br	95531948	ZICJVMGEDYRVAH-BJMVGYQFSA-N	500.972	5.225	50	50	KKGA	
COc1cc(Br)cc(/C=N/NC(=O)[C@@H](C)Sc2nnc(CNc3ccc(I)cc3)n2-c2ccccc2)c1O	150391703	DPAJBZNRSCTEPI-WGNGTQIVSA-N	707.392	5.592	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1cc(Br)cc(Br)c1O	150431953	YDTUBYDDWKVPHI-KKMKTNMSSA-N	621.742	6.061	50	50	KKGA	
O=C(CCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	150564111	XNEFFMWTGRNAEO-RIVOPQIESA-N	804.536	8.371	50	50	KKGA	
C/C(=C\CC[C@H](C)[C@H](CI)OC(=O)/C=C(\C)[Sn](C)(C)C)COCOCC[Si](C)(C)C	169831822	KRFUHMPOFCOWHL-XCBRBRMJSA-N	659.310	6.848	50	50	KKGA	
CC(C)(C)[Si](OC[C@H](OCc1ccccc1)[C@H](C=O)OCc1ccccc1)(c1ccccc1)c1ccccc1	169834228	LAFGBUQFASSPSN-LQJZCPKCSA-N	538.760	5.933	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CC[C@@H]4CC[C@H]5O[C@@H]5C4)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170157436	QTQGKCPAEXMQMZ-LYONBNBMSA-N	941.679	9.314	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)C(=O)Nc1ccc(Br)cc1	2532207	KCWBAIOARCTXLF-WKULSOCRSA-N	550.796	5.564	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)c1ccc(OCc2ccc(Cl)cc2)cc1	2543318	CZMRGFNHAUPMPB-XZYGTATASA-N	569.444	7.709	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1OCc1ccc(Cl)cc1)c1ccccc1Cl	2543768	QFOJHTXZEPABEK-KPGMTVGESA-N	598.280	7.318	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4229650	POOPHFUFEQEKAG-ROZPFKJRSA-N	529.017	6.845	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)cc1	4292764	YLIYKSHXKDXSRI-MUFRIFMGSA-N	608.474	5.064	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1cc(I)cc(I)c1O	5359170	DGDQNQYEVKGMFR-RPPGKUMJSA-N	668.298	5.242	50	50	KKGA	
O=C(OC(=O)c1cc(-c2ccccc2)nc(-c2ccccc2)c1)c1cc(-c2ccccc2)nc(-c2ccccc2)c1	100857767	RUDBOHFKIBUYPF-UHFFFAOYSA-N	532.599	8.142	50	50	KKGA	
CC(C)[Si](OC/C=C(/CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)(C(C)C)C(C)C	1501069133	HZADQFXQWZHOQF-KMUFZQMXSA-N	651.090	9.395	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2Br)ccc1OC(=O)c1cccc(Br)c1	2521125	OKCSKYWADCXFBC-DHRITJCHSA-N	532.188	5.203	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2I)ccc1OCc1ccc(Cl)cc1	2531225	RHJLHTBVFYUCJQ-DHRITJCHSA-N	520.754	5.296	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1	2543899	YMERKZPGNMQMBT-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)c1ccc(C)cc1	2597684	GPZYJKAODKHGML-OKCVXOCRSA-N	547.405	5.668	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Br)cc3)cc2)cc1	4258796	HWAMFTXNOMEJEM-YPKLGXIKSA-N	539.426	5.765	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1	4282851	JIGKCZDKNPXTLM-QNSQCGTLSA-N	561.432	6.138	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)sc2c1CC[C@@H](C)C2	4327499	HFTQUHFGWPCFFQ-FRZBBHAHSA-N	646.947	5.774	50	50	KKGA	
C/C(=N\NC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12)c1cccc(NC(=O)c2ccc(C)o2)c1	8456006	PUOJYXFRKDBCBJ-FADJLKOXSA-N	516.601	6.826	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccccc1OCc1ccc(Br)cc1	102266890	WRGWBMLMLZQERG-AJBULDERSA-N	544.534	6.515	50	50	KKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1	102270143	BYUXPLZUJLMUFW-RDRPBHBLSA-N	507.458	7.202	50	50	KKGA	
C[C@H]([C]1[CH][CH][CH][C]1c1ccccc1P(c1ccccc1)c1ccccc1)P([C@H]1C[C@@H]2CC[C@H]1C2)[C@@H]1C[C@@H]2CC[C@H]1C2	103611082	CGFLFABMIGBJIL-IYTIUCAISA-N	573.721	8.816	50	50	KKGA	
CC(C)(C)[Si](C)(C)OC[C@H]1CC2(OCCO2)C(Cc2ccccc2)=C[C@]1(Cc1ccccc1)S(=O)(=O)c1ccccc1	169829474	SPULGTDHJKKOPW-FJQKOURKSA-N	604.885	7.396	50	50	KKGA	
CCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccc(F)cc2F)cc1Cl	1775965001	PQAGXVCARMCRTF-JOCHJYFZSA-N	517.315	6.108	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1	679900	SWMILAYMCZUKIZ-SANMLTNESA-N	559.026	5.442	50	50	KKGA	
Cc1cccc(NS(=O)(=O)c2ccc3c(c2)C(=C(C#N)C#N)c2cc(S(=O)(=O)Nc4cccc(C)c4)ccc2-3)c1	1860275	UFZQVFZSAZSPQO-UHFFFAOYSA-N	566.664	5.735	50	50	KKGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)c1	2520355	NUSABLDDEVPDAH-XICOUIIWSA-N	570.605	5.709	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)C(=O)Nc1cccc2ccccc12	2543273	HINVYVNZSJLPPT-WKULSOCRSA-N	550.796	5.564	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(C)cc4)cc3)cc2)cc1	2544141	KYWFLHJILJLLOO-UZWMFBFFSA-N	508.574	5.956	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1	4259289	MHQRLFSWAYDWIP-LGJNPRDNSA-N	500.780	5.079	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccccc2Cl)cc1	43190720	MKFDLHWAPYMVPL-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
CCCCCCCCOc1cc(CBr)c(OCCCCCCCC)cc1CBr	100105045	SWHDCISENXYFAI-UHFFFAOYSA-N	520.390	8.955	50	50	KKGA	
O=C(CI)NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100434112	SAQMTNGZQLPXJU-UHFFFAOYSA-N	545.077	5.057	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	102283487	IPZZOGMCFXVTGQ-JJNGWGCYSA-N	585.627	9.380	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@@H](c3cccc(Cl)c3N[C@H]2c2ccc(Br)cc2)[C@H]1Cl	252428058	OZTZHIRBISRRRP-OWBSIYFLSA-N	550.305	8.049	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1OCc1ccc(Cl)cc1	2543721	WHFWCSDCAKXOOQ-VTNSRFBWSA-N	577.862	6.973	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4259355	SKGPWUWMYINGKP-YQYHHWRRSA-N	544.655	6.913	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1Cl	4282459	CMSFQHYMNGWDLE-XODNFHPESA-N	526.401	5.825	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1	102281943	QVYUGZMURKPSQK-LZBRRTOVSA-N	645.679	9.397	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	102283592	LLLHEGUGWAJGHP-FEZSWGLMSA-N	557.573	8.600	50	50	KKGA	
CC(C)(C)c1cc(/C=C(\C#N)c2cccc(/C(C#N)=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1O	104272651	SKCKQLWEIBPRJZ-LHIHYFAKSA-N	588.836	10.416	50	50	KKGA	
CC[C@H](O)CCC/C=C(\C)[C@]1(c2ccccc2)O[C@]12C[C@H]1[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@H]3O[C@H]3[C@H]1[C@@H]2CCO	257358120	RTXWAHFRLKKVBW-YYYAYTNISA-N	596.925	7.371	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)ccc1OCc1ccccc1	1775975462	BCEZSULRSBCZIA-WJOKGBTCSA-N	623.130	8.278	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)cc1	2530305	OGZPEHRESDMGCB-KEIPNQJHSA-N	530.580	6.411	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1	2530631	MPNLBNKPSQBQCJ-MUFRIFMGSA-N	543.845	6.193	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1Cl	2543174	YJBKHMNMQVYQJW-KKMKTNMSSA-N	504.757	5.263	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1cccc(Br)c1	4232069	UCUQVNRBVCSEJX-KBVAKVRCSA-N	642.915	5.895	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(C)cc2)cc1	4259449	XBOKGBUYQJJSDQ-STBIYBPSSA-N	523.427	5.848	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4260941	ZJWCNSQANLEJAC-ZXTCRCEHSA-N	713.592	7.222	50	50	KKGA	
COc1ccc(OCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4282707	CCMYLHVNZDIYAO-FMFFXOCNSA-N	532.600	5.656	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	4355302	PFKBNQOTMHJZRR-DFYSKCOWSA-N	556.229	6.446	50	50	KKGA	
Cc1ccccc1NC(=O)[C@@H]1[C@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N[C@@]1(C)O	59832343	CPEBAGRSKQNSTI-DPZBCOQUSA-N	597.560	5.576	50	50	KKGA	
COc1ccc2cc(/C=N/NC(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)cc3)c(Cl)nc2c1	150351909	NWMAVOJVPIMZFZ-XZYGTATASA-N	633.557	7.018	50	50	KKGA	
CC(=O)OCCC/C(C)=C/C[C@H]1CC[C@H](C)[C@@](C)(CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC(C)(C)C)C1=O	169832119	RUDCGPLLHJDFLR-UBWXYNSASA-N	677.011	8.355	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]3C[C@H](SS[C@@H]3C[C@@H]4[C@@H]5CC=C6C[C@H](OC(C)=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)[C@@H]3C(C)=O)[C@H]2C(C)=O)C1	253618840	WTGBZFMOIHVDHS-KNMAVBIFSA-N	779.162	10.524	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](P(=O)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	1857795471	ZPGUJJXRYOPTEY-UYRMPJLVSA-N	572.858	10.490	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)c(O)c1	1828933	QTDBKHGTXHSVPK-UXHLAJHPSA-N	544.681	5.046	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2521208	ASARIPFVLXWAQV-KKMKTNMSSA-N	504.757	5.263	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)C(=O)Nc1cccc(Cl)c1Cl	2532084	XQJAQWYYMSKDMK-KVSWJAHQSA-N	546.819	6.170	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1	4230233	PJRRFTDHWVNFOD-FMFFXOCNSA-N	542.599	5.189	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4282127	HENFEDZSXWCKOT-IWSKFZNNSA-N	544.607	6.556	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4282942	XNGLYGCWMXUIRK-XFDOGVKISA-N	543.417	6.139	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3cccc4ccccc34)cc2OCC)cc1	4303208	LQZNYINPJMXCLJ-BRVWEASZSA-N	526.589	5.774	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1	8836144	YXUVRQUVLLZPJK-MTDXEUNCSA-N	506.031	5.537	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C(\C)c3cccc(Br)c3)nnc2-c2ccccc2)cc1	100853425	CGUUZQVAHWCJNV-MTDXEUNCSA-N	550.482	5.728	50	50	KKGA	
Cl[C@H]1[C@@H]2C(=C3C4c5ccccc5C(c5ccccc54)[C@H]3[C@H]1Cl)C1c3ccccc3C2c2ccccc21	101019509	ROMQYQPAGGVZCU-XDNNLANFSA-N	503.472	8.326	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cc(I)cc(I)c3O)nnc2-c2ccc(Cl)cc2)cc1	150429566	QPRJBHMWVDLKAN-KVSWJAHQSA-N	729.769	6.053	50	50	KKGA	
CC(C)(C)[Si](OCCC1CCC(S(=O)(=O)c2cccc(Br)c2)CC1)(c1ccccc1)c1ccccc1	230557958	GEBPCMOPURGCMD-UHFFFAOYSA-N	585.680	6.748	50	50	KKGA	
CC1=C(C(=O)Nc2c(C)cccc2C)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(Cl)c2C)N1	1113877	FKQKFPMUQJOUKQ-SANMLTNESA-N	547.080	6.565	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1	1807711	VHWSLWWZQZGZCV-MZJWZYIUSA-N	512.422	5.492	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/C(Br)=C/c3ccccc3)n2-c2ccccc2)cc1OC	1884845	CCZQCSRHXGHOGT-QBONLSJUSA-N	578.492	5.582	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccccc2Cl)cc1	2544431	YUSDYTVVMRZJPV-RWPZCVJISA-N	545.817	5.640	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4283176	OGFIVUFXTREQSZ-OJPXDDBDSA-N	517.379	5.739	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3cccc4ccccc34)cc2OC)cc1	4292354	DDLRMDRVNIQPDO-BRVWEASZSA-N	526.589	5.774	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4335833	MPNKKXDMYWYSAQ-PBYOHZEHSA-N	646.310	7.656	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	4366262	OYOUYAMZNLQURA-LQKURTRISA-N	550.352	5.193	50	50	KKGA	
CCOC(=O)c1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccco3)C(C(=O)Nc3ccccc3F)=C(C)N2)cc1	101721143	DVHQKUGXFKLLEI-SANMLTNESA-N	560.607	5.302	50	50	KKGA	
O=C(Oc1c(Br)cc(Br)cc1/C=N/NC(=O)C(O)(c1ccccc1)c1ccccc1)c1cccc(F)c1	150352584	RVPBLOHUDYOIJY-VTNSRFBWSA-N	626.276	5.956	50	50	KKGA	
CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)[C@@H](C(=O)C(C)(C)C)n3nnc4cc(C(=O)Nc5ccc(NNC=O)cc5)ccc43)c2)c(C(C)(C)CC)c1	150391395	RVUGMPHAPFWGTI-VQJSHJPSSA-N	865.476	9.378	50	50	KKGA	
Cc1cc(I)ccc1NCc1nnc(S[C@H](C)C(=O)N/N=C/c2ccc(Br)cc2)n1-c1ccccc1	150391440	SYBISGQDWNIVRL-RXXZHPLBSA-N	675.394	6.186	50	50	KKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CC[C@H](Sc4ccccc4)[C@@]24OC(=O)O[C@@H]14)[C@@H]3O[Si](C)(C)C(C)(C)C	169831043	LEZFYSUTHOGAGN-DHXPJZPESA-N	502.793	7.822	50	50	KKGA	
Cc1cccc(OCC(=O)N/N=C2\C(=O)N(CN3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c3ccc(Br)cc32)c1C	245325720	HSHDYBILTNVEMZ-DPWYKTPDSA-N	567.528	5.170	50	50	KKGA	
CC(C)(C)[Si](O[C@H]1CC[C@@H]2[C@@H]3CC[C@]4(C=O)OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)(c1ccccc1)c1ccccc1	257358718	VXWVVCDJWWAHRI-BYZNYCOJSA-N	558.835	6.449	50	50	KKGA	
CCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCc5ccc(Cl)cc5)cc4)ccc32)cc1OC	1775976631	SFVABNHEERJAQV-YTTGMZPUSA-N	597.067	7.154	50	50	KKGA	
CCOc1ccccc1/C=N/NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1	2321847	XOTMRDSPTPOBNV-JVWAILMASA-N	536.455	5.338	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cc(Br)ccc3OC(=O)c3ccccc3)cc2)cc1	2544341	WADNYLDIHGWFMF-UXHLAJHPSA-N	592.471	5.541	50	50	KKGA	
O=C(Oc1cccc(/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)c1)c1sc2ccccc2c1Cl	4209486	DCZHGTCIGMASPU-BIZUNTBRSA-N	557.027	6.708	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=C(C#N)[C@@H]1c1ccccc1	59735885	NZSBIXWOQUVEGA-MHZLTWQESA-N	555.616	5.310	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2[N+](=O)[O-])ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1	150478138	DHMKZZWKQRHQLZ-MWBNBJEGSA-N	651.713	6.091	50	50	KKGA	
CCCC(C)(C)OOC(C)(C)C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253502606	MQGVLLQFFLTSOQ-MRUHHXPXSA-N	558.800	7.572	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)n2-c2ccccc2)cc1	1867387	DHHMMUWWDWTMHU-UZWMFBFFSA-N	533.657	6.064	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530163	KCOANVLOVSNAJB-XZYGTATASA-N	569.444	7.562	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2cccc(Cl)c2)cc1	2531846	UPLZSEXGJWUUFQ-OCSSWDANSA-N	502.954	5.640	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1	4347480	WVRPBBVAJUCDMX-ZXAKHJNPSA-N	531.406	6.048	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	4360518	UENIFJZFKMLPMC-VTNSRFBWSA-N	577.862	6.973	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCC)cc1	102281964	HHHVWNHVKYASAX-AWSUPERCSA-N	573.572	8.218	50	50	KKGA	
CC1(C)[C@@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)N/N=C\c1ccco1	106525589	NGAWAOZQDUJGMK-ITNPRABSSA-N	590.640	6.006	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/c1ccc(N(CCCl)CCCl)cc1	150403831	CQZUZCVDWRDVDS-KBVAKVRCSA-N	733.219	6.828	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3cc(I)cc(I)c3O)nnc2-c2ccc(Cl)cc2)cc1	150406134	LEZDKLQLURUFDW-VFLNYLIXSA-N	759.795	6.144	50	50	KKGA	
c1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)cc1	169745006	VSIKJPJINIDELZ-UHFFFAOYSA-N	793.188	5.093	50	50	KKGA	in-vitro
CC[C@@H](C(C)C)[C@@H](Br)[C@H](Br)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257358612	VIGXEFRKXGTJRB-SKZVNBQHSA-N	774.355	10.313	50	50	KKGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3cc(Cl)ccc3Cl)ccc2[C@H]1c1c(F)cccc1Cl	1857798720	DURINBKHNTXGMD-HXUWFJFHSA-N	525.772	5.772	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc(OC)c1OC	1022991	MNHUEBPRFGHAMZ-VWLOTQADSA-N	530.650	5.219	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)c1	4330725	OGICZADQLVYPJB-ZXAKHJNPSA-N	531.406	6.048	50	50	KKGA	
CCOC(=O)c1sc2nc(C)cc(COC)c2c1N=P(c1ccccc1)(c1ccccc1)c1ccccc1	33354769	UUUCDRPVLKBYCD-UHFFFAOYSA-N	540.625	6.737	50	50	KKGA	
Cc1nn(-c2ccccc2)c(OC(=O)c2ccccc2)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101015580	QSWCAEWEMOKMNP-UHFFFAOYSA-N	539.595	6.019	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1	102315992	UTQOBDFARLENNL-UQRQXUALSA-N	510.675	7.074	50	50	KKGA	
C=C[C@@](CCOS(=O)(=O)c1ccc(C)cc1)(OCc1ccccc1)[C@H](O)CCO[Si](C)(C)C(C)(C)C	169835301	NDHWACGUGYRNSL-IAPPQJPRSA-N	534.791	6.005	50	50	KKGA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	195905567	HAYVDHBKYABBBI-WTAUTOEKSA-N	645.174	11.764	50	50	KKGA	
C[C@]12CC[C@@H]3[C@@H](CCC4=C/C(=N\NC(=O)c5ccncc5)CC[C@@]43C)[C@H]1CC/C2=N/NC(=O)c1ccncc1	253500241	ZYEHQFGKBKGWDM-NQMWPNIASA-N	524.669	5.311	50	50	KKGA	biogenic
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=NNC(=O)c5ccncc5)CC[C@@]43C)[C@@H]1CCC2=NNC(=O)c1ccncc1	253533488	LTANJFVUAIWDNA-IKBOISSWSA-N	526.685	5.391	50	50	KKGA	biogenic
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)[C@H](CCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]12	257347628	NHRPBEHSGBYFQF-VXCQRBPESA-N	529.801	8.197	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)sc2c1CC[C@H](C)C2	4260760	CQZMMAMVWXAYDN-YGBXPQNZSA-N	612.502	5.120	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2cc(C(C)C)ccc2C)cc1	4261133	XZRUAWZVMDXWPM-BIZUNTBRSA-N	510.638	6.289	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4282939	FNQDSOPCWHQXGC-VTNSRFBWSA-N	664.310	5.772	50	50	KKGA	
Brc1ccc(C(Br)Br)c(C(Br)Br)c1	100035070	MSKRZYXIEGFYFD-UHFFFAOYSA-N	500.648	6.026	50	50	KKGA	in-vitro
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Cl)c3Cl)n2-c2ccccc2)cc1	2597487	OHBVQRQAENREQP-OKCVXOCRSA-N	538.504	6.781	50	50	KKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4209891	QOAHSRRFQKXEEQ-WKULSOCRSA-N	507.011	6.426	50	50	KKGA	
CC/C(=N\NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(O)cc1	4531283	PGFJGPJQNUQVKV-HPNDGRJYSA-N	536.455	5.425	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)sc2c1	25584150	YRTRYYGNUYPKGV-LGJNPRDNSA-N	509.927	5.455	50	50	KKGA	
O=C(Nc1ccc(Cl)cc1)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	97947624	SKGHOOXMHBIXBB-MKCFTUBBSA-O	562.029	6.544	50	50	KKGA	
Cc1cc(=O)oc2c(C)c(OC(=O)[C@@H](C)NC(=O)OCc3ccccc3)c(C[C@@H](Br)CBr)cc12	100703366	JNBJRIMLKDJQLH-VQIMIIECSA-N	595.284	5.331	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)cc1	102284281	YNAGWSFCYJEXBD-UZWMFBFFSA-N	588.543	6.164	50	50	KKGA	
N#C/C(=C\c1cc2cc(Br)ccc2nc1Cl)c1nc(-c2ccc(Br)cc2)cs1	107519666	CFRLEZAGFXCLCI-OVCLIPMQSA-N	531.660	7.601	50	50	KKGA	
O=C(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150340116	VOAMXAGBQIGIEI-CGZVGNTCSA-N	996.120	10.868	50	50	KKGA	
Cc1cc(/C=N/NC(=O)c2cc(Br)cc(Br)c2O)c(C)n1-c1ccc(I)cc1	150359412	JGNTUBGZYRYYCN-YSURURNPSA-N	617.079	5.693	50	50	KKGA	
N#CC(NC(=O)c1ccc([N+](=O)[O-])cc1)=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1	1857800696	QAWGHRNRFYFTKQ-UHFFFAOYSA-N	502.404	6.909	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1	1127555	TYEAXNIJMSVVTL-QFIPXVFZSA-N	524.371	5.387	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/C(Br)=C/c1ccccc1	1853577	XLTGJGWKKZHPMW-WNTLQCLUSA-N	552.885	6.218	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1cccc(Oc2ccccc2)c1	1891706	LVCACMMLZKLKOR-ZCTHSVRISA-N	584.499	6.732	50	50	KKGA	
COc1ccc(OC)c(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1	2307954	DSUPQQGZZGYYTG-UXHLAJHPSA-N	529.666	5.491	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc1	2531135	XJHSJRUBPZEDLY-KKMKTNMSSA-N	565.207	5.073	50	50	KKGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)sc2c1CCCC2	2544004	KJBXNUBUYQRNGG-ROPCREHHSA-N	591.476	6.267	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccn(Cc2ccccc2F)n1	4210125	ZZVJKQNJVNJYTB-FJEPWZHXSA-N	532.984	5.922	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2OC)cc1	4326944	VTOZUWYCUKRLOV-SVMUSQEWSA-N	510.974	5.274	50	50	KKGA	
CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	195962983	WPYBDOJHQDQXDD-AAXYPDHBSA-N	556.992	10.171	50	50	KKGA	in-vitro
N#CC1=C(N)N(c2cc(Cl)cc(Cl)c2)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2	667811	JBOTVFCQCIBSSI-MYUZEXMDSA-N	530.411	6.421	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(Br)cc1OCc1ccc(Cl)cc1Cl	1119148	QSXOGISRBFXKDH-JOCHJYFZSA-N	550.236	6.158	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(F)(F)F)n2-c2ccccc2)cc1	1755844	SLYYMKOWZGRACD-WKULSOCRSA-N	511.529	5.204	50	50	KKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2568800	ZZDLJRDUDXVJDK-MUFRIFMGSA-N	521.798	6.168	50	50	KKGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4303050	XKFDPTWYCCEWEE-VFLNYLIXSA-N	617.852	5.259	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc(C)c2)cc1	4329986	BUWFCRJVFIUTOB-LQKURTRISA-N	525.399	5.295	50	50	KKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4347343	ANNOIOCUVXVVHL-NXYZXBHKSA-N	501.764	5.239	50	50	KKGA	
CCCOc1ccc(C(=O)[C@H](CCCC[C@H](CN(CCCl)CCCl)C(=O)c2ccc(OCCC)cc2)CN(CCCl)CCCl)cc1	150405794	FIHYELNODRFXCI-ROJLCIKYSA-N	718.634	8.682	50	50	KKGA	
CCc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)[C@@H](C(=O)c3cccs3)[C@@](O)(C(F)(F)F)N2)cc1	169685068	JCJCYCKLFLYCLI-NLJOTIRTSA-N	606.091	6.508	50	50	KKGA	
CCOP(=O)(CCC/C(C)=C/C[C@@H]1CC[C@H](C)[C@@](C)(CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC(C)(C)C)C1=O)OCC	169832115	HCKAPAQMXVSCSV-DGJUGNEUSA-N	755.062	10.058	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)cc1	2543303	SODFUICYIQGUJS-ALQBTCKLSA-N	531.568	5.101	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OC)c1	102274263	ZUKGYUXJGMQHNQ-UQRQXUALSA-N	510.675	7.074	50	50	KKGA	
FC(F)(F)c1ccccc1/C=N\c1ccccc1SSc1ccccc1/N=C/c1ccccc1C(F)(F)F	102297527	JEDPCRODIJBBRX-YNXSKVROSA-N	560.588	10.025	50	50	KKGA	
COc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccccc2[C]2[CH][CH][CH][C]2[C@H](C)P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C	169731031	MEXCCGJKKAQDIO-LJAQVGFWSA-N	925.751	12.416	50	50	KKGA	
N#CC(C#N)=C1C=C2C=C(NCCSSCCNC3=CC4=CC(=C(C#N)C#N)CC[C@H]4CC3)CC[C@@H]2CC1	685944266	ALTMQLLLXSXGIJ-VXKWHMMOSA-N	540.762	6.263	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CC[C@@H](Br)[C@@H](Br)CCCCCCCCCCCCC	1501015222	FMKPVTPJIPPCMU-LKOMEEOBSA-O	920.907	12.771	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3c(OC(=O)c4ccccc4)ccc4ccccc34)cc2)cc1	2520235	OWTODMMIHJFLBJ-QNKGDIEWSA-N	563.635	5.932	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4260276	QKZNDZYNQCZUAE-WUQZZNSYSA-N	521.400	6.674	50	50	KKGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)cc1	4261148	ILTFCCHLCWEHAO-QXUDOOCXSA-N	572.625	5.197	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CC(C)(C)C3)cc1CN1CCCC1	4396961	DEWZPRPDPGPGMQ-MHZLTWQESA-N	550.625	6.251	50	50	KKGA	
CCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1	102274352	YKVJSLKDLMPLNO-WPWMEQJKSA-N	519.436	5.886	50	50	KKGA	
COc1c(/C=N/NC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)c(C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)c(OC)c2c1OCO2	150417261	SHNPHGVHBOFCHH-PCYGRLNRSA-N	672.163	6.603	50	50	KKGA	
Cc1cc(=O)oc2c(C)c(OC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c(C[C@H](Br)CBr)cc12	150643008	KSCUXXINKIVARU-RDPSFJRHSA-N	676.402	6.633	50	50	KKGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3Cl)ccc2[C@@H]1c1ccc(F)c(F)c1	1857799666	RJLJBUGPKSLXJB-NRFANRHFSA-N	509.317	5.257	50	50	KKGA	
COc1ccc(OCc2cc(/C=N/NC(=O)c3cc(-c4cccc(OC)c4)nc4ccccc34)ccc2OC)cc1	2090663	BENZMQRACMIFJE-QXUDOOCXSA-N	547.611	6.271	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1OC	2531506	GBSPQACHJVFGCL-KVSWJAHQSA-N	582.234	5.521	50	50	KKGA	
CCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(Br)s3)c3cc(C)ccc3n2)cc1	20176976	GDXNQFDLILAQFT-LQKURTRISA-N	508.441	6.587	50	50	KKGA	
CC(C)(C)[Si](Oc1c2c(c(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c3c1[C@H]1C=C[C@H]3O1)[C@H]1C=C[C@H]2O1)(c1ccccc1)c1ccccc1	257357664	PHFBUKZCOHJUCH-SIMZDOAPSA-N	719.042	8.929	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1OCc1ccccc1	1809124	UEUBYBQMBVQSBI-HNSNBQBZSA-N	584.101	6.418	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1Br	2339715	UHIUIXUERDOTMP-LSFURLLWSA-N	543.921	5.497	50	50	KKGA	
C=CCOc1ccc(Br)cc1C(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1	2506318	KXDVVZNEQZXYKR-JFLMPSFJSA-N	544.243	6.119	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	2520053	BGJSZWLHXLLLIG-PAMJIODMSA-N	595.877	6.791	50	50	KKGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)sc2c1CCCC2	2529566	GMEOUKNOZHZJIA-VFLNYLIXSA-N	541.416	5.113	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2)cc1	4209856	KCGHRZOGQXSVMH-VCZNVQPKSA-N	508.574	5.711	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc3ccccc3c2)cc1	4258880	ZFWGHJKTYOBIHH-MUFRIFMGSA-N	517.379	5.659	50	50	KKGA	
CCOc1ccc(Br)cc1/C=N/NC(=O)CCCCC(=O)N/N=C/c1cc(Br)ccc1OCC	4527816	PTNFAYBZPGLGGM-DPCVLPDWSA-N	596.320	5.170	50	50	KKGA	
C/C(=N\NC(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1	8454730	MMIWQTNZFYFFJE-VFLNYLIXSA-N	526.401	6.343	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C(\C)c3ccccc3Cl)nnc2-c2ccccc2)cc1	19850032	ITYNZMPKSKQJGH-MTDXEUNCSA-N	506.031	5.619	50	50	KKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	102276553	WDMSGMDOFVGPDP-DFKUXCBWSA-N	500.595	6.326	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1	102291001	SAXSUAAAZPSZSJ-QNKGDIEWSA-N	544.136	6.805	50	50	KKGA	
CCCCCCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(OCCCCCC)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169731126	JLAJFRFEXBCFKX-UHFFFAOYSA-N	829.058	12.593	50	50	KKGA	
O=C(COc1ccc(-c2cc(-c3ccccc3)c3ccc(Cl)cc3n2)cc1)N/N=C/c1ccc(Br)cc1	252489721	JYMZCWFKKJKOMQ-DPNNOFEESA-N	570.874	7.514	50	50	KKGA	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C[C@@H]1I	257349060	LEWFGYWUDKXYIJ-SQXJSEACSA-N	556.613	8.453	50	50	KKGA	
C/C=C\CCCCC[C@@H]1C[C@@H](I)[C@@H]2O[C@H](OC)C[C@@H]2[C@H]1C[C@@H]1OC(C)(C)O[C@@H]1CC/C=C/C	1501069215	OELJSXHOAXWPFZ-QWLKZBHLSA-N	574.584	7.597	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Br)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492771	JWEOPRVXJUYGSP-LFBYZHCISA-N	549.678	9.359	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	1863984	WJIBACCRHYZDDO-LGJNPRDNSA-N	571.844	5.501	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)COc1ccc(C(C)C)cc1	2532179	KSVGZFIGCOLUQM-RWPZCVJISA-N	509.400	5.629	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)C(=O)Nc1ccc(Cl)cc1	2532220	XQADYPMWBDLHGN-WKULSOCRSA-N	506.345	5.455	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc3ccccc23)cc1	2552592	JSBMREFYTIDZLZ-UXHLAJHPSA-N	531.406	6.374	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)cc1	4231888	YFMLLQVCPZHVIN-WEMUVCOSSA-N	571.655	5.649	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1cccc(Br)c1	4302937	BBSDZIYRKNFBIZ-KPGMTVGESA-N	612.263	6.958	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/C=C/c1ccccc1[N+](=O)[O-]	9109720	RTKWNLBGSIGBGZ-FJOXFRJOSA-N	505.987	5.554	50	50	KKGA	
CCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	102283145	OWUJXLCISJSIAE-ZCTHSVRISA-N	513.465	7.957	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](CCSc1ccccc1)OCc1ccccc1	169836887	UKBQNLQBRPEHIF-IZNNDHRXSA-N	642.978	9.947	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(SCC(=O)c3ccc(Cl)cc3)NC(C)=C2C(=O)Nc2ccccc2)ccc1O	1113937	NEYMNDOXCZVCEF-MHZLTWQESA-N	546.048	6.005	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(SC)cc3)n2-c2ccc(Cl)cc2)cc1	2304364	ADZGGHPMTWPOGF-JFLMPSFJSA-N	524.071	5.561	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2530640	GHBRJNYEGIVGTN-KBVAKVRCSA-N	563.835	6.518	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4232366	KRAORMPYZLTSIV-RDRPBHBLSA-N	533.993	5.124	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1cccc(Br)c1	4326928	AXCQTXIUQRVSLF-ZMOBYHMNSA-N	566.235	5.901	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc(Br)cc1)N2	229863719	ITEUNMLJIJCQRD-DFYRYSMESA-N	694.003	8.402	50	50	KKGA	
COc1ccc(C(=O)[C@H](OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@@H]5Br)[C@@H]4C3=O)cc2)c2ccccc2)cc1	239165214	NRVLLKFLXACDKU-ZCKHBOMASA-N	667.350	5.759	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cccc(Br)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4229888	RIVVHDKQISVFAF-XODNFHPESA-N	573.852	6.074	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(C)cc4)cc3)cc2OC)cc1	4365723	KTMLQNLYKCFKAD-KEIPNQJHSA-N	552.627	6.355	50	50	KKGA	
Cc1cc(OC(C)(C)C(=O)N/N=C/c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)ccc1Cl	20352423	XEKHOAWCLZAZKO-WCMJOSRZSA-N	521.448	6.521	50	50	KKGA	
COc1ccc(Br)cc1/C=N\NC(=O)CCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC	102263650	AOYQYSOHQWAIGJ-QCOHSWCKSA-N	624.374	5.950	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(/C=N/NC(=O)c4ccccc4)cc3)c([N+](=O)[O-])c2)cc1)c1ccccc1	150429785	HWOIOVVSFXWJNB-ZFKGKTMKSA-N	655.623	5.561	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc(Cl)c1	150441937	ZLXAGSOVMZZQKQ-XZYGTATASA-N	656.588	6.634	50	50	KKGA	
C=CCC[C@@H](C(=O)C1([C@@H](C)CCOc2ccc(OC)cc2)SCCCS1)[C@H]1[C@H](C(=O)OC)C(=O)C[C@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169837425	OWIORPHXHYLOIL-JZTZAHOKSA-N	817.199	8.779	50	50	KKGA	
C[C@@H](c1ccc(Br)cc1)N1CCN(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1	230555546	GWQHEUFNURQILY-VWLOTQADSA-N	551.645	5.704	50	50	KKGA	
CC(C)(C)[Si](O[C@H]1CC[C@@H]2[C@@H]3CC[C@]45O[C@H]4OC(=O)CC[C@]5(C)[C@@H]3CC[C@]12C)(c1ccccc1)c1ccccc1	257355955	DVYUEGLGLLLYOX-MHCWXLKRSA-N	558.835	6.606	50	50	KKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CC[C@H]([S@](=O)c4ccccc4)[C@@]24OC(C)(C)O[C@@H]14)[C@@H]3O[Si](C)(C)C(C)(C)C	257358420	UGFBCXIAAUYERO-QHCNQGHZSA-N	532.863	7.454	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(Br)cc1OCc1ccc(Cl)cc1Cl	1119146	QSXOGISRBFXKDH-QFIPXVFZSA-N	550.236	6.158	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)cc3)n2-c2ccc(C)cc2)cc1	1742778	JUYTURMAVAYQQN-JFLMPSFJSA-N	520.456	5.556	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)cc1OC	2553221	ZDWDXKYOOXPMQO-XZYGTATASA-N	561.594	5.110	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@@H](CC)Oc2ccc(Cl)cc2Cl)cc1	4258723	QNDMVRYEHZYQRY-QGYJZDEZSA-N	551.474	6.943	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)C(=O)Nc1nnc(-c2ccccc2)s1	4260334	RNZYUUIDDSNXNO-QXUDOOCXSA-N	599.676	5.726	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Br)cc3)cc2OC)cc1	4282326	JVOZFBNXWPMKPR-QLQYKETESA-N	687.547	6.197	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)c1ccc(Cl)cc1	4326672	NNYLMYKDFJDKBY-WCMJOSRZSA-N	581.850	6.403	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4347317	NZKLRBJRYBXBQM-CSBVJMGMSA-N	566.235	5.901	50	50	KKGA	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-]	16134254	PXGSJEVXZTXFKN-FDVSRXAVSA-N	526.037	5.985	50	50	KKGA	
N#C/C(=C\c1cn(Cc2cccc(Cl)c2)c2ccccc12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl	20533897	XUUDCXMIPISXDS-GZTJUZNOSA-N	514.334	7.561	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1c2ccccc2cc2ccccc12	51075729	VXUHUKRCUZXVPW-DPNNOFEESA-N	535.072	7.287	50	50	KKGA	
Clc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(SCc3ccccc3)o2)cc1	101011623	YPNQWTNGGJTDDI-UHFFFAOYSA-N	563.082	7.907	50	50	KKGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](n2ccc3c(N(C(=O)c4ccccc4)[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1OC(=O)c1ccccc1	214488733	KZGMPWQXAXKCOW-KDDXCEFCSA-N	686.929	8.964	50	50	KKGA	
CC[C@H](C)O[Si](O[C@H](C)CC)(O[C@H](C)CC)O[Si](C)(O[Si](O[C@@H](C)CC)(O[C@H](C)CC)O[C@H](C)CC)O[Si](O[C@H](C)CC)(O[C@H](C)CC)O[C@H](C)CC	247515659	JTMGSJWZRADOSX-AUDHKYRESA-N	833.411	10.248	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(/C=C/[C@@]1(OCc3ccccc3)[C@@H](CCO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1O)C(=O)C2	257355670	BXQMWWVLEYFLJO-ZHOYLLSNSA-N	530.778	5.384	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c(OC)c1	2326459	VTMNWRQUGGAPGV-UXHLAJHPSA-N	529.666	5.491	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3Cl)n2-c2ccc(C)cc2)cc1	2342532	JJMCIGRPUPAHGG-MZJWZYIUSA-N	537.001	5.055	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccccc1	2521856	GYLJFKONTPYKSX-UXHLAJHPSA-N	564.019	5.133	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2530595	KTLIVDHWTVJZOG-KKMKTNMSSA-N	507.757	5.404	50	50	KKGA	
O=C(COc1ccccc1Cl)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2531269	WPIXLJRFZLHWQA-AMVVHIIESA-N	527.791	6.548	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1	4293282	HDBVAYCYBNDLDS-STKMKYKTSA-N	536.584	6.068	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)cc2)cc1	4360513	APJYAVWEQHIOON-KEIPNQJHSA-N	557.046	7.081	50	50	KKGA	
O=C(CCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4527770	SAKKTJRKZSMFEF-CQFWSYKGSA-N	720.374	6.031	50	50	KKGA	
COc1c(O)c(C)c(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1OC	59745851	SIRZPOBKMRMKDI-UHFFFAOYSA-O	585.745	8.081	50	50	KKGA	in-vitro
C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)\[P+](c1ccccc1)(c1ccccc1)c1ccccc1	97976868	RDEJKVICRYZPGQ-QNEJGDQOSA-N	550.622	7.446	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)c(C(C)C)cc1Br	102292959	WYSNCAZLUQDWOP-VTNSRFBWSA-N	559.460	6.782	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)sc2c1	102306961	YNDYYTFSPSDTDP-IPPBACCNSA-N	555.008	5.572	50	50	KKGA	
CC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)[C@@H]3[C@H]4C[C@H]5[C@H](OC(=O)[C@@H]35)[C@H]4Br)cc2)cc1	239308884	HBKGRCZZDDMUST-QJCWEMJFSA-N	546.461	6.314	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(=O)CBr)[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@]12C	257348950	KHVIWBCFNVESQF-QZHINXAGSA-N	507.597	8.024	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3[N+](=O)[O-])n2-c2ccccc2)cc1	1794759	YSBOFYANZZHOTH-OGLMXYFKSA-N	514.611	5.382	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3c4ccccc4cc4ccccc34)n2-c2ccccc2)cc1	1821895	HJWJXSIDMJBVBX-HPNXWYHWSA-N	569.734	7.781	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc3ccccc3c2)cc1	2531795	MCSNBIXPBAKUBN-FMFFXOCNSA-N	518.569	6.140	50	50	KKGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2c(OCc3cccc(Br)c3)ccc3ccccc23)c1	4209956	YEKGFKSPPIOKKP-WCMJOSRZSA-N	530.422	5.370	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4230274	LCWOEJQDCWOYKJ-XODNFHPESA-N	526.401	5.825	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2I)cc1	4282699	TUTAFWZFKRAHBN-OGLMXYFKSA-N	550.400	5.697	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4327254	IZFBOCUUXWLTFZ-BWVZCWHBSA-N	593.463	6.718	50	50	KKGA	
C=C[C@](C)(C[C@@H](OCSC)[C@@]1(C)C2=C(CC=C2O[Si](C)(C)C)CC[C@@H]1C)/C(=C/C)O[Si](C)(C)C	169830414	YLRARJSAOFOOMC-CYELSUDKSA-N	522.944	8.902	50	50	KKGA	
CC1(C)O[C@H]([C@](O)(CO[Si](C)(C)C(C)(C)C)/C(=C/CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)[C@@H](COCc2ccccc2)O1	216527559	OFAMITABXAPFJQ-UQLXAYOSSA-N	711.218	9.446	50	50	KKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	2391619	MZHJKHNRJGBYJG-UXHLAJHPSA-N	534.037	5.792	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2I)ccc1OC(=O)c1ccc(Cl)cc1	2544496	RRXLDBCGJACPDF-VULFUBBASA-N	548.764	5.326	50	50	KKGA	
Cc1ccc(S(=O)(=O)n2c(/C=N/NC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc3ccccc32)cc1	2776442	QZUBFRXGIRQJJT-KEIPNQJHSA-N	573.759	6.570	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)cc1	4229916	SDBVRCCSDKFJDG-KCSSXMTESA-N	646.441	5.160	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1	4258968	MEWPHSQKUANYRS-UVHMKAGCSA-N	527.827	6.609	50	50	KKGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc23)cc1	4329569	OIFGAYFUIHUWMU-HNSNBQBZSA-N	523.589	5.036	50	50	KKGA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCI	59171275	COCSOQXWZIWLBV-UHFFFAOYSA-N	602.066	7.601	50	50	KKGA	
COc1ccc(N(CC(=O)NN=C2CCCCCCCCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	59646455	JHDQFKMMHWWZBP-UHFFFAOYSA-N	558.701	5.884	50	50	KKGA	
CC1(C)c2ccc(o2)C(C)(CCl)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(CCl)c2ccc1o2	100661534	RPTDTIPMPXJELG-UHFFFAOYSA-N	501.450	8.113	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	102282016	PONGWRKTMLEZMX-FADJLKOXSA-N	598.209	8.041	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	102316728	JLSATHIWQPNYOT-JJNGWGCYSA-N	632.627	9.222	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)n2-c2ccc(C)cc2)cc1	150391506	NECNRPGWNJOXCL-XODNFHPESA-N	631.350	5.724	50	50	KKGA	
O=C(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169677365	IIYQDKPSLAINNX-ZBCLXGQLSA-N	664.080	7.193	50	50	KKGA	
CC[C@H](Br)[C@H](Br)C[C@H](Br)[C@H](Br)C[C@H](Br)[C@@H](Br)CCCCCCCC(=O)O	254481531	XIVWIZLTAYDHDS-CVWVJMLGSA-N	757.860	8.573	50	50	KKGA	in-vitro
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H](CCI)[C@](C)(CCI)[C@@H]3CC[C@]12C	257349023	KXOSGSAMSSIDCR-YXSZHTIRSA-N	626.489	9.574	50	50	KKGA	
C/C(=N\NC(=O)c1ccc(OCc2ccc(Br)cc2)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	2325809564	JOWKWICIRGYXHJ-UZWMFBFFSA-N	563.879	7.415	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(C(F)(F)F)c2)N1	1142571	KBGOZIFZJZFDRB-XMMPIXPASA-N	538.551	6.005	50	50	KKGA	
N#CC1=C(S)N[C@](O)(c2ccccc2)[C@@H]([n+]2ccc3ccccc3c2)[C@@H]1c1cccc(I)c1	2190314	JGBVALJFVXWYQO-OBDYRVMHSA-O	562.456	5.170	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	2521841	RKGFEYVQDHTSQA-KCSSXMTESA-N	574.037	5.897	50	50	KKGA	
C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2544006	PCPCDSMUAAEDSS-JUCPORTRSA-N	546.761	5.148	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)NNC(=O)c1ccccc1OC(=O)COc1ccc(Cl)cc1Cl	2832031	WRLJFXJBKGENFW-UHFFFAOYSA-N	558.201	5.125	50	50	KKGA	
COc1ccccc1OCC(=O)N/N=C/c1c(OCc2cccc(Br)c2)ccc2ccccc12	2834841	DKEHNKUQQKNOHM-MUFRIFMGSA-N	519.395	5.719	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2)cc1	4295885	CJDSHLDHZGOSPH-XZVOTRMESA-N	538.600	5.801	50	50	KKGA	
COc1ccc2c(c1)Oc1cc(OC(=O)c3ccccc3SSc3ccccn3)ccc1[C@]21OC(=O)c2ccccc21	71789402	VHKQAUGSGQUCDU-MGBGTMOVSA-N	591.666	7.677	50	50	KKGA	in-vitro
COc1ccccc1-c1nnc(SCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)n1-c1ccc(Cl)cc1	150660774	VZFUXMNYDGRBET-XJECJHNESA-N	652.991	7.725	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](OC(=O)C(Cl)Cl)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257348394	FFSDQBPIYFOSQY-SNDMVIAASA-N	539.672	9.459	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Cl)CCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	409414400	UYCWFCMOPJKMKJ-HDFJYEFXSA-N	533.281	10.416	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520148	OCWOVCRTOFOJCI-FDAWAROLSA-N	571.431	5.369	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2I)cc1)c1ccc(Cl)cc1Cl	2521103	UMDVGMKQAFRBMV-BRJLIKDPSA-N	539.156	5.581	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	4210867	DMICSMWYRNXMOS-ZYHSJNFZSA-N	506.558	5.414	50	50	KKGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)c1	4283514	JEIKGXBVAKTMGT-XJECJHNESA-N	604.446	5.620	50	50	KKGA	
O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4327572	JCWBYYPRXGDUCZ-QNVXDBMFSA-N	624.864	5.965	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1OC	4354187	UEPGTFKKXDRMHW-IBBHUPRXSA-N	642.300	6.130	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)cc2)ccc2ccccc12	102283660	FHDSEANTFKBVOK-YQCHCMBFSA-N	530.709	8.219	50	50	KKGA	
Cc1cccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)[C@@H](C(=O)c3cccs3)[C@@](O)(C(F)(F)F)N2)c1C	169685064	BWIPWNRVJASVKW-NLJOTIRTSA-N	606.091	6.562	50	50	KKGA	
COCO[C@H]1C(=O)[C@@H](C)[C@@H]([C@@]2([C@H](OCc3ccc(OC)cc3)[C@H](O)CO[Si](C)(C)C(C)(C)C)COC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(O)CC[C@H]1C2(C)C	169833688	YSWGRYBUQPBHAP-WKTQVAKNSA-N	839.269	8.257	50	50	KKGA	
CC1(C)[C@H]2CC[C@]1(C)/C(=N\NC(=O)c1cc3n(n1)[C@@H](C(F)(F)C(F)(F)F)C[C@H](c1ccc(F)cc1)N3)C2	245240553	QCDAPCLAWUINIF-DPLHJWOHSA-N	527.513	6.250	50	50	KKGA	
O=C1C=C[C@]23C[C@H](Br)[C@@H](Br)C[C@]2(C1)C[C@@H](Br)[C@@H](Br)C3	257356875	KUZYCFUEWQYXHT-QEHJDLSMSA-N	519.897	5.130	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc(Br)c2)cc1	2531440	SECNCAPGYKMJRM-VULFUBBASA-N	546.215	5.593	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1)c1cccc2ccccc12	4259482	PXUSKUWSARXYGP-JEPNHJGPSA-N	585.443	7.300	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1)c1ccc(Cl)cc1	9379639	MORYDXVZUFSLKS-OGLMXYFKSA-N	510.450	6.182	50	50	KKGA	
CC(=O)Oc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1	100858331	UWEZVRLLXFMTFV-MUFRIFMGSA-N	554.459	5.799	50	50	KKGA	
CN(C)[C@@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1	103614752	HEBGXQPTCJZNMN-KXQOOQHDSA-N	566.645	6.913	50	50	KKGA	
CCCCCCCCCCOC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	239173648	OJPWKHHDOHXTPS-CZYKHXBRSA-N	571.350	6.411	50	50	KKGA	
C[C@@H](CCC(=O)N/N=C\c1c[nH]c2ccccc12)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253497760	NSYXTAJIOOWVSE-JUXOEXQPSA-N	533.757	6.025	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(Cl)cc2)cc1	1810990	KEQAKSKMLIOPPP-LQKURTRISA-N	522.030	5.237	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccn(Cc4ccc(Cl)cc4Cl)n3)cc2)cc1	4210266	NXAAUTRNFKHSFA-WKULSOCRSA-N	507.377	5.530	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4261119	NZTHXXBNKDYEEK-JEPNHJGPSA-N	635.474	6.163	50	50	KKGA	
COc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4296219	GQNOPNDAGSYUSK-ATZGPIRCSA-N	593.419	5.970	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	4360293	JUIUPNNPPQFRRZ-FDAWAROLSA-N	514.965	5.667	50	50	KKGA	
O=C(CC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1	4527769	NKIWJMAJRZOVPB-WKCPDWHCSA-N	678.381	6.360	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1ccc(Cl)cc1Cl	13239709	JLDPBLBMRGDYAR-KKMKTNMSSA-N	503.842	6.287	50	50	KKGA	
N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1c(C#N)c(N)nn1-c1ccccc1	16425644	OWUGYYIBIKWARI-GXDHUFHOSA-N	501.300	5.321	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	102283656	DTGUDBMTXIRFON-QCFMCPCVSA-N	569.573	9.517	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	102283663	JUBRMDAPPINZQN-DFKUXCBWSA-N	501.111	8.079	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(C)cc1	102316632	COOPRKYJGUZYRI-PPOKSSTKSA-N	600.598	7.244	50	50	KKGA	
CCOC(=O)c1c(NC(=O)CSC2=C(C#N)[C@H](c3cccs3)C(C(=O)Nc3ccccc3OC)=C(C)N2)sc2c1CCCC2	150386735	XGSJAGHWYJQZIE-HHHXNRCGSA-N	648.832	6.580	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(I)cc(I)c3O)n2-c2ccccc2)cc1	150429583	DXTTZOARWJODSF-FJEPWZHXSA-N	737.405	6.389	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	239297290	DYSIKSRHWFWIRQ-ADWPFFDDSA-N	511.987	6.550	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCBr)CC[C@]4(C)[C@@H]3CC[C@]12C	254596441	WHLHUXVTEZCHGA-MMDNQHQTSA-N	521.624	8.725	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1F	1876329	RTJLYMVDFUQXBS-KVSWJAHQSA-N	579.282	6.385	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)c1cccc(Br)c1	2532312	LUTBDUULFXNDPX-RWPZCVJISA-N	507.771	6.239	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)c1ccc(OCc2ccc(Cl)cc2)cc1	2543790	JRFYNMOIOUUVQE-KPGMTVGESA-N	598.280	7.318	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccc(Cl)c(Cl)c1	4209923	OCXOYBMIHZWSGO-KKMKTNMSSA-N	503.794	6.845	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(C)cc1	4261037	NLTKPBAEEMXPMM-LQKURTRISA-N	507.384	5.234	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1	4327280	WBAXEFGBIFTRER-HVMFUDPSSA-N	561.432	6.138	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4327352	NFOJJIJBANMKLD-YEVVNVGGSA-N	551.824	6.393	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1	4347303	KYRGSAAKCYDKBD-MUFRIFMGSA-N	543.845	6.193	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1	4365471	OHSZIFPTKKIDPG-VTNSRFBWSA-N	577.862	6.973	50	50	KKGA	
CCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCCC)cc1	102282372	AUAKRDUJRTYPAW-TURZUDJPSA-N	517.464	6.658	50	50	KKGA	
CCOC(=O)[C@@H](C[C@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)P(=O)(OCC)OCC	169836108	DUSQKABRWWRMEW-FTBPSBKWSA-N	560.741	6.826	50	50	KKGA	
O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)Nc1ccc(Cl)cc1Cl	239038993	FGLFDHZGWFMNKM-MVXJNQHVSA-N	581.132	5.270	50	50	KKGA	
N#CC1=C(S)N[C@](O)(c2ccccc2)[C@H]([n+]2ccc3ccccc3c2)[C@H]1c1ccc(Br)cc1	826692117	JHNMEQVTHLWGNP-WEWMWRJBSA-O	515.456	5.328	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cc3ccccc3cc2O)cc1OC	2531564	JZYQFEUKSJOOGY-WKULSOCRSA-N	549.377	5.308	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4230159	IEDOMIFYDSEYGI-KVAAJVFYSA-N	631.497	6.768	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1ccc(Br)cc1	13208776	HCYQZESVBNBXIY-LGJNPRDNSA-N	513.848	5.743	50	50	KKGA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	29493222	OVBWEUCHVRUASG-LYBHJNIJSA-N	544.615	5.282	50	50	KKGA	
CCCC[C@H](CC)CO[Si](OC[C@@H](CC)CCCC)(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC	195751697	MQHSFMJHURNQIE-TZLSHIEUSA-N	544.978	10.354	50	50	KKGA	
CC(C)(C)[Si](OCCNCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1	195958692	LQCXFYYRSBGTJM-UHFFFAOYSA-N	581.949	5.729	50	50	KKGA	
CCc1ccc(OCc2cc([C@H]3C(C#N)=C(N)N(c4cccc([N+](=O)[O-])c4)C4=C3C(=O)CC(C)(C)C4)ccc2OC)cc1	2089791	ZGHGAACVZXFQLZ-HKBQPEDESA-N	578.669	6.686	50	50	KKGA	
COc1cc(OC)c(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c(OC)c1	2588305	BNAIOOUVBRJDEJ-WKULSOCRSA-N	552.056	5.164	50	50	KKGA	
Cc1ccc([C@@](O)(C(=O)OC(c2ccccc2)c2ccccc2)c2ccc(CBr)cc2)cc1	3080801	FPWYWNZYIZBXCI-LJAQVGFWSA-N	501.420	6.459	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	3143893	QMZUXDDUJXGSAG-UXHLAJHPSA-N	529.390	5.864	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4232163	ZDLYGWKOKPHPCN-OCSSWDANSA-N	612.889	5.886	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	4292343	ANQVQNCRGZAFDJ-SHIMZJCRSA-N	579.052	7.209	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1	4292819	IAMNEOFYBHOSJF-NEZLHVBRSA-N	501.366	5.529	50	50	KKGA	
CCCCCOc1ccc(/C=C2/CCCC3=C2OC(N)=C(C#N)[C@H]3c2ccc(OCCCCC)cc2)cc1	13881928	ZEYWJXLYZIEYKW-NQGBFHDCSA-N	512.694	8.154	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c2ccc(N(CC)CC)cc2)cc1	16667348	INOOUMASQUBKNR-NFHPJVLCSA-N	534.749	5.710	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OC)c(OCc4ccccc4)c3)n2-c2ccc(C)cc2)cc1	100851943	HHTSUYCXKIYFRG-QXUDOOCXSA-N	593.709	6.081	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCCC)cc1	102281028	AQVBKBRLHJKNFQ-UZWMFBFFSA-N	588.543	6.164	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)cc2)cc1	102293404	GVWRLEGDJWGXFH-QXUDOOCXSA-N	599.043	5.689	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	102294761	FZDJYNLFEAXPJW-QNKGDIEWSA-N	519.665	6.166	50	50	KKGA	
C/C(I)=C/C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@@]3(C)[C@@H]2[C@H]3C1=O	169832726	ONMIWKKQELEXSH-QUBKRUSQSA-N	514.564	7.305	50	50	KKGA	
C1CCC([Si]23O[Si]4(C[C@@H]5CO5)O[Si]5(C6CCCC6)O[Si](C6CCCC6)(O2)O[Si]2(C6CCCC6)O[Si](C6CCCC6)(O3)O[Si](C3CCCC3)(O4)O[Si](C3CCCC3)(O5)O2)C1	170154567	IDQZDTXGTHNXFY-MUJHZUBISA-N	957.637	9.773	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@@H](c3ccc(Cl)c(Cl)c3N[C@H]2c2ccc(F)cc2)[C@H]1Cl	239235665	WLRMATSNTPBCTC-USVYMFKHSA-N	523.844	8.079	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(Br)c3)nnc2-c2ccccc2)cc1	2269147	PVXMDTWFYUJUDE-CVKSISIWSA-N	506.429	5.248	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc1OC	2531569	QBDVDNLHHOHQHS-KCSSXMTESA-N	589.442	5.882	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1cccc(Br)c1	2542680	KMUMFGYHQFIVAY-RWPZCVJISA-N	507.771	6.239	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1sc2ccccc2c1Cl	4210219	PGHRPVKGZJRCQJ-XKJRVUDJSA-N	563.846	6.618	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)cc1	4261046	LMSDNGPYGPDQBK-ZSNJKBEMSA-N	574.612	6.207	50	50	KKGA	
N#C/C(=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N	15659017	MYBJRGCESBZLNY-CPNJWEJPSA-N	509.400	6.700	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)n2-c2ccccc2)cc(OC)c1OC	100613913	FCLUBKZREPSQSH-QXUDOOCXSA-N	609.708	5.782	50	50	KKGA	
O=C(N/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCCCC1)c1ccccc1	102311507	HDNZZFPIQIYVOU-ZXPTYKNPSA-O	519.605	5.264	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	102316423	GWMOHUQYRIFKOF-XICOUIIWSA-N	565.073	7.324	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccccc1)/C(=C/c1cccs1)NC(=O)c1ccccc1	150351438	CYBBSMXHSBAXRD-ZHYDBUOQSA-N	653.352	6.414	50	50	KKGA	
Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)c2ccc(Cl)c(C(F)(F)F)c2)cc1	150361593	KBUPJFSPRFYKQB-UHFFFAOYSA-N	629.842	5.098	50	50	KKGA	
CC(C)O[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC(C)C)OC(C)C	169976410	OUVSPPNCAAZLIA-UHFFFAOYSA-N	652.458	8.600	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)sc2c1CC[C@H](C)C2	4293275	OYVADHIOCQYGRS-QUQJVCFCSA-N	598.077	5.020	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)ccc1OC(=O)/C=C/c1ccccc1	4327585	CKHLKBHLHDLJHE-FDQQTKKZSA-N	522.557	5.248	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccccc3Cl)n2-c2ccccc2)cc1OC	8984600	RKRVNVGDWHWAGB-OGLMXYFKSA-N	522.030	5.237	50	50	KKGA	
O=C(c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	49762953	MMFYHPVAWUZUQI-UHFFFAOYSA-N	732.844	9.906	50	50	KKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3c4ccccc4cc4ccccc34)[nH]n2)cc1	102300452	LBDQGHUPHQRLQX-PPFNPFNJSA-N	518.661	7.886	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CBr)CC[C@]4(C)[C@@H]3CC[C@@]12C	257350719	ZOLSIZBHXGOWHP-GINCOIQFSA-N	507.597	8.335	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CC[C@@H]4CC[C@H]5O[C@H]5C4)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	257373211	QTQGKCPAEXMQMZ-VJZDOLOSSA-N	941.679	9.314	50	50	KKGA	
O=C(N/N=C/c1c(OCc2ccccc2Cl)ccc2ccccc12)c1ccc(COc2ccc(Cl)cc2)cc1	2325809486	AQCXDHCKGQJQIS-XZYGTATASA-N	555.461	8.069	50	50	KKGA	
COc1ccc(Cl)cc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2OC)=C(C)N1	1177242	AVJDIIOZKDLZNM-NDEPHWFRSA-N	575.090	6.064	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1c2ccccc2cc2ccccc12	1827651	MDTUXMMGMIJDDT-CCVNUDIWSA-N	535.119	7.033	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cc(C)c(Br)cc2C(C)C)ccc1OC(=O)c1ccc(Cl)cc1	2506416	USSFJVZXOUYWBQ-AMVVHIIESA-N	573.871	6.291	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3cc(Br)ccc3OC(=O)c3ccccc3)cc2)cc1	2513443	QWCYJDWJJNBBGK-FDAWAROLSA-N	543.417	6.320	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1	2543762	BHXKBIUSSCJHKY-JEPNHJGPSA-N	565.025	7.064	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4229858	VIJQSUASLPFDIV-LYIFJOSZSA-N	513.402	6.345	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)cc1	4354169	ZETQVSHMSQIEJM-OGLMXYFKSA-N	525.399	5.376	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	4372777	DNVZADLQXYOIEM-LQCVWJHPSA-N	590.417	6.095	50	50	KKGA	
N#Cc1ccc(C/C(=N\NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1	35939970	MIFOMMKAVSCNKQ-QNKGDIEWSA-N	506.406	6.244	50	50	KKGA	in-vitro
CC(C)(C)c1cc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)cc(C(C)(C)C)c1O	51093343	UNZSOVAGSNEHGV-ATZGPIRCSA-N	563.167	7.281	50	50	KKGA	
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1c(C[C@H](Br)CBr)cc2c(C)cc(=O)oc2c1C	100703171	KHQDREDSZQHPLL-QKMWGZLOSA-N	603.348	5.956	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4ccccc4[N+](=O)[O-])cc3)sc2c1	101130872	ZGICMQANSAKFOM-UVHMKAGCSA-N	539.953	5.220	50	50	KKGA	
Cc1cc(=O)oc2c(C)c(OC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c(C[C@H](Br)CBr)cc12	150643006	KSCUXXINKIVARU-GBXCKJPGSA-N	676.402	6.633	50	50	KKGA	
CC(=NNC(=O)[C@H](C)Sc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(C)cc1	252428027	OFCNCOXMVSMILA-FQEVSTJZSA-N	519.074	5.862	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccc(Br)c1	2552678	RNSJTYNIFVBROZ-DHRITJCHSA-N	532.188	5.203	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(Br)cc3)cc2OC)cc1	4282785	WWRGKGKJJLPSQQ-STBIYBPSSA-N	555.425	5.385	50	50	KKGA	
C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4347376	RSJKHJHMEQIQEX-OEZLLYBRSA-N	517.925	5.538	50	50	KKGA	
N#CC1=C(N)N(c2cccnc2Cl)C2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)cs1	12360489	SFLCVGSXSXEJOJ-DEOSSOPVSA-N	513.026	5.499	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccc(Br)s1	51075664	BSVWCKQYSWWARJ-BHGWPJFGSA-N	519.877	5.804	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	102315975	MPIPDGATLQXBBK-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
O=C(CCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1)N/N=C/c1cccc(Oc2ccccc2)c1	106894769	BOBQVMRWYUMUOZ-IENBMRAWSA-N	534.616	6.432	50	50	KKGA	
C/C(=N/NC(=O)CN1C(=O)N(c2ccc(Cl)cc2)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C)c1ccc([N+](=O)[O-])cc1	150413641	VTUUNZMWJDAKMH-WTIWRVHUSA-N	628.473	5.712	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Br)cc1)N2	229863714	ITEUNMLJIJCQRD-SGNWYVHDSA-N	694.003	8.402	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2	229880049	TZFUGBWNJSFOOR-SGNWYVHDSA-N	660.104	7.547	50	50	KKGA	
C/C(C=NNC(=O)[C@@H](NC(=O)c1ccccc1)c1nnc(O)c2ccccc12)=C\c1ccc(C(C)C)cc1	252679504	NKPMPRDLDNFBDW-WYTCHTLRSA-N	507.594	5.135	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/c1cccc(Oc2ccccc2)c1	2096741	ADTNEUBHQYLKCA-TWKHWXDSSA-N	505.603	5.969	50	50	KKGA	
BrCc1c(Br)c(Br)c(Br)c(Br)c1Br	2584048	PYOIYKRKAHYOKO-UHFFFAOYSA-N	565.517	6.394	50	50	KKGA	
Sc1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100722498	IKFGXRRFEQJEKT-UHFFFAOYSA-O	507.402	6.557	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	102280586	SXKQDJYQSXXRSL-JJNGWGCYSA-N	527.193	9.631	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)c(OC)c1	102289052	GTOXKIXYZHKKIP-UXHLAJHPSA-N	560.489	5.384	50	50	KKGA	
Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N/N=C/c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1	150364063	GFVDFILTAUHBTJ-QLQYKETESA-N	648.181	6.528	50	50	KKGA	
CC(C)(C)[Si](OC[C@H]1OC=C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O)(c1ccccc1)c1ccccc1	169744754	CWKMLPNAHWLONH-LBYVEUBFSA-N	622.954	5.782	50	50	KKGA	
C=C(C)Cn1c(CCn2c3ccccc3c3ccccc32)nnc1SCC(=O)N/N=C/c1ccccc1O	730097	RRROHEMPHICTPL-OCSSWDANSA-N	524.650	5.153	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1	2531120	UCOOLVQSLZNHPP-PMBODDIISA-N	502.570	6.438	50	50	KKGA	
CCc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	2552868	IIUNIIHBBGYHCR-RWPZCVJISA-N	505.983	5.425	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4230294	CPWYNZQQXPKEJF-YEVVNVGGSA-N	507.373	6.283	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)cc2)cc1	4230351	NGTFYMGWFUFAJT-BIZUNTBRSA-N	553.619	5.552	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1	4231385	QZUQPWUOYDBDLN-ZCTHSVRISA-N	551.676	5.460	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccc(Cl)cc1	4258801	ONNJUWPHBCSGTJ-UVHMKAGCSA-N	512.374	5.516	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]	6445497	MYYLTCZHSZJGHS-UTXMNRISSA-N	505.987	5.554	50	50	KKGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)c(Cl)c3)c2[C@@H]1c1ccc(OCc2ccccc2F)cc1	8854898	IFMPVMRFIRZHDC-JOCHJYFZSA-N	507.352	6.320	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc4ccccc34)cc2OC)cc1	102293476	BIAKDPONRHVGEN-QXUDOOCXSA-N	553.615	5.127	50	50	KKGA	
O=C(O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccccc1Cl)N2	229968523	ZBICCFULFLDWCM-IGCYBFCNSA-N	515.418	6.985	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccc(OCc2ccccc2)cc1	2530156	LIWUVWBFOQMOIY-XZYGTATASA-N	569.444	7.709	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)Cc2cccc3ccccc23)cc1	2552979	FOGGJDMBAOTCCG-ZCTHSVRISA-N	545.433	6.303	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210021	YSDUUVLEQBCTTJ-DPNNOFEESA-N	571.054	6.882	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4258911	HXWIRHGLQQGWKR-VOZXZEHESA-N	550.236	6.283	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2)cc1	4282555	GEUROYDSZHSFOB-RUMWWMSVSA-N	526.637	6.036	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	4296025	JKSFLYKHZRGKSR-PGYFOQMFSA-N	515.009	6.416	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCc1ccccc1F	1119075	NJYVFFIDKYSUJG-JOCHJYFZSA-N	560.363	5.223	50	50	KKGA	
CCOC(=O)c1ccc(-c2ccc([C@H]3C(C#N)=C(N)N(c4ccc(Br)cc4C)C4=C3C(=O)CCC4)o2)cc1	2762779	FAAXVCZHDAFJDO-HHHXNRCGSA-N	572.459	6.499	50	50	KKGA	
Cc1c(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1	3186696	CXHXZAGYACOYNK-ALQBTCKLSA-N	554.691	7.149	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(C)cc2)cc1	4259445	WJSJBMFGNRGVHZ-ALQBTCKLSA-N	643.494	5.717	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4261147	WOJXYMQJKZTREX-ATZGPIRCSA-N	605.434	5.562	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)sc2c1CC[C@@H](C)C2	4329748	POYIEKAMXHDPOU-MUUPNBPSSA-N	642.528	5.129	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(C(C)C)cc2)cc1	4335840	IDBWONXGTBGBPR-OCSSWDANSA-N	553.453	6.110	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1	102268310	SNRSWJONVVRIJN-FADJLKOXSA-N	586.652	5.669	50	50	KKGA	
CCCCC[C@@H](/C=C/[C@H]1[C@H](O[C@H]2CCCCO2)CC(=O)[C@@H]1Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)O[C@@H]1CCCCO1	169982804	GGIODFRWUKSMTA-ROFKCPFBSA-N	614.940	8.778	50	50	KKGA	
CC(=NNC(=O)CSc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)c1ccccc1	253470499	RKJGXXSYTVFFSB-UHFFFAOYSA-N	506.635	5.665	50	50	KKGA	
C[C@@H]([C@H]1CCC[C@@H]1P(c1cccc2ccccc12)c1cccc2ccccc12)P(C(C)(C)C)C(C)(C)C	261361415	OOAXYFJPTQXWPN-AAUBNCJJSA-N	526.685	10.062	50	50	KKGA	
CCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Br)cc4)ccc32)cc1OC	1775976628	ODQZXLPPWWHKSI-RUZDIDTESA-N	535.394	5.684	50	50	KKGA	
CCCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1	2337002	FTSMBXRKAXZRQE-OGLMXYFKSA-N	506.031	5.619	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Cl)cc3Cl)nnc2-c2ccc(Cl)cc2)cc1	2352235	MAYWOMXFDRTPBJ-XODNFHPESA-N	530.868	6.445	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1	2543798	HPFMBITUCGLIJQ-KCSSXMTESA-N	598.508	6.536	50	50	KKGA	
N#CC1=C(SCC(=O)N(c2ccccc2)c2ccccc2)NC(=O)C[C@H]1c1ccc(OCc2ccccc2)cc1	2836985	FHQIZSDMGYMTRV-LJAQVGFWSA-N	545.664	6.702	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc4ccccc34)cc2OCC)cc1	4283436	OERXKWLPPWTSCS-UZWMFBFFSA-N	539.588	5.335	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(CC)cc3)cc2OCC)cc1	4302406	VDFGNOJDNXGLMQ-NDZAJKAJSA-N	504.583	5.185	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	102285440	AEKYRBYEGYBHNJ-KVQDIILNSA-N	620.072	10.033	50	50	KKGA	
CCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CCCCCCCC)CC[C@@H]4[C@@H]3C[C@@H](Br)[C@]2(Br)C1	253506961	ZKUCDSCKSARUCE-BSGVAVDXSA-N	826.968	15.850	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	2521867	OXWDMNNNFXIGDE-FMFFXOCNSA-N	584.053	6.277	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	2530495	AZNUVQXDOHVBJP-FDAWAROLSA-N	500.982	6.027	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Cl)cc2Cl)c1	2585044	BLAZDPMHXVUMCN-RPPGKUMJSA-N	506.183	6.047	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4s3)o2)cc(Br)c1O	2753906	ORWZDHCBPMBTKK-AUEPDCJTSA-N	518.414	5.422	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4302893	YEDOLPOJWVGPMZ-IBBHUPRXSA-N	520.372	5.246	50	50	KKGA	
C=CCSc1sc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100722506	PQYYHIFUJDNYHJ-UHFFFAOYSA-N	529.090	7.361	50	50	KKGA	
CCCC[C@H](CC)CO[Si](OC[C@@H](CC)CCCC)(OC[C@@H](CC)CCCC)OC[C@@H](CC)CCCC	195751696	MQHSFMJHURNQIE-YDPTYEFTSA-N	544.978	10.354	50	50	KKGA	
CO[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)O1	254624323	QTSNTDZYXRDZMS-YWBWUQSRSA-N	628.885	8.049	50	50	KKGA	
CCCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(Cl)cc2)cc1	1811143	XHAVOMLZBLJXQV-STBIYBPSSA-N	536.057	5.628	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1ccccc1Cl	2335108	IVVFIDIDTPPIBV-VULFUBBASA-N	526.847	5.593	50	50	KKGA	
C=CCc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c1O	2336741	MHYZEMCWUWFATG-MUFRIFMGSA-N	518.042	5.573	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1ccccc1)c1cc(Br)ccc1OCc1ccccc1	2506295	RQMQUUIFVADFNJ-KBVAKVRCSA-N	594.303	7.134	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)cc1	2521201	FJCXQWNJKKZRIJ-JVWAILMASA-N	511.372	5.230	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2544066	AQQVXUKRXFZKKD-ATZGPIRCSA-N	563.437	6.873	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4330315	JPLYSSMMMPVQHQ-HWDKICEFSA-N	536.209	5.893	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1cc(Br)cc(Br)c1O	5359418	RFAGHBKFXXCZQM-LUOAPIJWSA-N	608.743	6.211	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc(OCc3ccccc3F)c(OCc3ccccc3F)c(OCc3ccccc3F)c2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	150392042	DEVLAXVGHZNSPP-CUYGMMBRSA-N	831.722	10.333	50	50	KKGA	
O=C(NNC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1ccc(Oc2ccc(C(=O)NNC(=O)c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)cc2)cc1	150411084	GLJUABCAVPALGT-UHFFFAOYSA-N	768.695	7.030	50	50	KKGA	
Cc1ccc(C(=O)N/C(=C/SCC(=O)c2ccc(Br)cc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	169714811	FQYFZZWLWDHZCX-JYUHDHNASA-O	651.586	7.896	50	50	KKGA	
C=C1[C@@H](OCOC)CC[C@]2(C)[C@@H]1C[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]([C@@H](OCOC)[C@@H]2OCOC)C1(C)C	169833053	CXOMHXXLEJORNJ-DPXUFRLUSA-N	568.868	6.898	50	50	KKGA	
C=CC[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](COCOCC[Si](C)(C)C)O2)O1	169834412	OYOQFPLMPYHMOP-KYEGRQAESA-N	641.010	6.906	50	50	KKGA	
COc1ccccc1C(=O)Oc1cc2c3c(c1)[C@@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	1079798	DMSMSTUJNJHWBY-MGBGTMOVSA-N	565.626	5.062	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Br)s3)nnc2-c2ccccc2)cc1	2328014	XWIXEMZZZQXCEK-AFUMVMLFSA-N	542.484	5.399	50	50	KKGA	
O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2391483	BLVYEYSUVSQSOQ-IBBHUPRXSA-N	520.372	5.246	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1	2544112	SAVXCBSXZVUBIA-XICOUIIWSA-N	544.607	6.719	50	50	KKGA	
N#CC1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	2762407	IQPWNNCUMQBKDH-NIYFSFCBSA-N	530.506	6.312	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4259515	UWGVQLWTBFWDBE-VFLNYLIXSA-N	526.401	5.307	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1Br	50860472	FVFSLIMNKIYAKN-UVHMKAGCSA-N	543.874	5.752	50	50	KKGA	
CSc1nc(-c2ccc([N+](=O)[O-])cc2)nc(O)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100733127	PWAFGFWSKNPIKG-UHFFFAOYSA-O	524.562	5.099	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	102280387	DVYNNWGCLUVOMC-LZBRRTOVSA-N	563.182	9.644	50	50	KKGA	
O=C(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150340113	VOAMXAGBQIGIEI-LHAPFSFUSA-N	996.120	10.868	50	50	KKGA	
O=C(COc1ccc(Br)cc1Br)N/N=C/c1ccc(/C=N/NC(=O)COc2ccc(Br)cc2Br)cc1	150344317	WRKMGVSTMDFSGQ-UYKANAEJSA-N	746.048	5.795	50	50	KKGA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	196308437	UHCDRCBBCZLXBO-VIQBILSGSA-N	641.186	12.671	50	50	KKGA	
BrCc1ccnc(-c2cc(CBr)cc(-c3cc(CBr)ccn3)n2)c1	498051300	NLWUBJQMFRERCL-UHFFFAOYSA-N	512.043	5.890	50	50	KKGA	
CC1(C)O[C@H](COCc2ccccc2)[C@H]([C@](O)(CO[Si](C)(C)C(C)(C)C)/C(=C\CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)O1	1501069217	OFAMITABXAPFJQ-VKKMIDJSSA-N	711.218	9.446	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2521095	UGLHDVGXCSZNHO-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	2571677	CHMYTFRJMCLNJM-KKMKTNMSSA-N	507.757	5.404	50	50	KKGA	
CSc1sc(C)cc1[C@H]1C(C#N)=C(N)N(c2ccc(Br)cc2C)C2=C1C(=O)CCC2	9981457	LFGCXYMVXHZWSI-FQEVSTJZSA-N	500.487	6.154	50	50	KKGA	
COC(=O)c1cc(C(C)C)sc1NC(=O)/C(C#N)=C\c1ccc(COc2cccc(C(F)(F)F)c2)o1	20550090	NKIXTCSVNDNWHT-DHDCSXOGSA-N	518.513	6.395	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	150351812	NSAMCARAYVUIEJ-FHQRAKFASA-N	657.433	5.226	50	50	KKGA	
COc1cc(Br)cc(/C=N/NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2ccc(Cl)cc2Cl)c1O	150391949	OHMQDTXCZKRMKS-KLPHOBTLSA-N	650.386	6.214	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1	2276556	ZIOOSJOEPXKZBI-UXHLAJHPSA-N	533.101	5.985	50	50	KKGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)sc2c1CCCC2	2544250	JBCMZOFVVKNLSG-VFLNYLIXSA-N	585.867	5.222	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1Cl	2565233	CACREMCYHAHASN-KKMKTNMSSA-N	507.757	5.404	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2OC)cc1	4231782	YLHBVGYVURVUFL-PPOKSSTKSA-N	615.708	5.966	50	50	KKGA	
O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232025	MLCGBLIYZOMPKD-RDRPBHBLSA-N	520.010	5.484	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cccc(Cl)c3Cl)cc2)cc1	4283414	FDXNBPYQDXWKRC-RWPZCVJISA-N	501.366	5.531	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	4287206	KDPRPSABJIJYEL-WKULSOCRSA-N	523.814	6.364	50	50	KKGA	
Cc1ccc(C(C)C)c(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)c1	9501812	LNSUCUSGZFLAJL-RCCKNPSSSA-N	520.010	5.910	50	50	KKGA	
Cc1c(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)c(=O)n(-c2ccccc2)n1C	29493047	FALXMEIRWPSPSF-SGWCAAJKSA-N	624.676	6.601	50	50	KKGA	
BrC(Br)c1cc2c(cc1C(Br)Br)C1c3ccccc3C2c2ccccc21	101009892	MRCWOXOIUQBPMU-UHFFFAOYSA-N	597.970	8.251	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1OC	714779	KBBFDKHKXLBPKU-RUZDIDTESA-N	514.651	5.457	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)ccc3F)n2-c2ccc(Cl)cc2)cc1	1875737	TZVUGYLXEQTHRZ-XODNFHPESA-N	574.863	5.740	50	50	KKGA	
COC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccsc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCCC2	2188875	SQKQOHDYCDRRRG-NRFANRHFSA-N	507.681	5.806	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1cccc(F)c1	2359351	VBHABKYMPJRGHA-UVHMKAGCSA-N	500.386	5.623	50	50	KKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c1	2543912	KUBKBKGEOUTQTE-IPPBACCNSA-N	543.845	6.283	50	50	KKGA	
Brc1cc(C(Br)Br)c(C(Br)Br)cc1Br	2556829	QPLVNMIEWOGDBY-UHFFFAOYSA-N	579.544	6.788	50	50	KKGA	in-vitro
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2I)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	4283591	QCLANNKNNIHDHB-KPGMTVGESA-N	659.263	6.800	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	4366646	CPUQPMMVKLBRKJ-AXVACJNXSA-N	620.443	6.007	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4cccnc4)c32)ccc1OCc1c(F)cccc1Cl	8566393	NDQMEGXDZIJRRZ-QFIPXVFZSA-N	503.921	5.070	50	50	KKGA	
CN1CC=C2C(C#N)=C(/N=C(\S)Nc3ccccc3)C(C#N)(C#N)[C@@H](c3c(O)ccc4ccccc34)[C@H]2C1	33688635	DKBLAJBGSAOLJM-RPLLCQBOSA-N	516.630	5.340	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O	51075662	LVWCJPKYOBKHIN-RPPGKUMJSA-N	574.298	5.558	50	50	KKGA	
O=C(O)CCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCC(=O)O	101029999	ZTNVZBUWXNGAMU-UHFFFAOYSA-N	574.978	11.460	50	50	KKGA	
Cc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)[C@H](C(=O)c3cccs3)[C@@](O)(C(F)(F)F)N2)c(C)c1	169685067	ZYFRSZLAGFFNDW-CLCZQPDDSA-N	606.091	6.562	50	50	KKGA	
CC(C)[Si](OC[C@H]1OC(C2(O)CCCC2)=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1O)(C(C)C)C(C)C	169833973	OUDRKAQHRRKVPK-STROYTFGSA-N	542.950	7.688	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1c(F)cccc1Cl	1111433	ZDEMOTQDPXZSAV-DNOBIOAJSA-N	500.957	6.267	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(Br)s1	1825993	LUNDIROMFLLHQC-OPEKNORGSA-N	567.321	6.308	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	2543750	YHKGJOKVSQBNNL-ZCTHSVRISA-N	578.046	5.523	50	50	KKGA	
COc1cc(NC(=O)CSC2=C(C#N)[C@H](c3cccc(Cl)c3Cl)C3=C(CCCC3=O)N2)c(OC)cc1Cl	2835270	XUEOENSVBZCVSA-QHCPKHFHSA-N	578.905	6.465	50	50	KKGA	
COCO[C@H]1C(=O)[C@@H](C)[C@@H]([C@@]2([C@H](OCc3ccc(OC)cc3)[C@@H](O)CO[Si](C)(C)C(C)(C)C)COC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(O)CC[C@H]1C2(C)C	169833693	YSWGRYBUQPBHAP-OUTBJCNXSA-N	839.269	8.257	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4292835	VSXVCBHVNSLHPK-DFYSKCOWSA-N	556.229	6.446	50	50	KKGA	
COc1ccc(OS(=O)(=O)c2ccc3c(c2)C(=C(C#N)C#N)c2cc(S(=O)(=O)Oc4ccc(OC)cc4)ccc2-3)cc1	6973844	DXHSFBCRTAEYPW-UHFFFAOYSA-N	600.630	5.069	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccc(Br)cc1	13239495	LXIQXLGJNSGCOX-LGJNPRDNSA-N	513.848	5.743	50	50	KKGA	
CCCCCCC1(CCCCCC)c2cc(CBr)ccc2-c2ccc(CBr)cc21	60290698	SVNIUQSXMPTBFB-UHFFFAOYSA-N	520.393	9.684	50	50	KKGA	
O=C(Oc1c(Br)cc(Br)cc1/C=N/NC(=O)[C@H]1COc2ccccc2O1)c1ccccc1Br	150352797	IZWKXXFAKUOJLN-SBKPSYLISA-N	639.094	5.483	50	50	KKGA	
C=CC[C@H](CC(=O)CC(=O)C[C@H](C[C@H](COCOCC[Si](C)(C)C)OCc1ccc(OC)cc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccc(OC)cc1	169834449	MJNPEAUGYKUBAV-VJOZVQJDSA-N	883.284	9.723	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(F)(F)F)n2-c2ccc(C)cc2)cc1	1826846	FPEZPXJDGKQUTE-FJEPWZHXSA-N	509.557	5.812	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1Br)c1ccccc1Cl	2532172	CZHALUBKXJQRAB-RWPZCVJISA-N	507.771	6.239	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	2597753	IUJALWZBUHNCLH-VFLNYLIXSA-N	526.401	5.307	50	50	KKGA	
O=c1c2ccccc2nc(SSc2nc3ccccc3c(=O)n2-c2ccccc2)n1-c1ccccc1	3074736	WWUUAFMJNRACBQ-UHFFFAOYSA-N	506.612	5.884	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cc2OCC)cc1	4232210	VJNOABJXBCFTRQ-FMFFXOCNSA-N	622.099	5.921	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1	4283180	ONRSJNWXVGPJKN-FYDYWCEBSA-N	531.790	5.248	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)c1	4287012	QTWMOFZMOCQQOD-RMHLZVGTSA-N	502.570	6.438	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)cc2OC)cc1	4293264	VMBUCXHYOGEWSA-KCSSXMTESA-N	591.458	6.148	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4335627	BGODZHJZXZIKHM-MUUPNBPSSA-N	541.818	6.937	50	50	KKGA	
COc1cc(/C=C(/C#N)c2cccc(C#N)c2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	59627177	LUINYNRZEUKCRZ-JMIUGGIZSA-N	537.313	5.723	50	50	KKGA	
O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	100470484	NBSPCNALNWVYMO-WGPBWIAQSA-O	529.556	6.317	50	50	KKGA	
CCCCS/C(S)=C(\NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101134196	USYXLYSNVXMWPE-NVQSTNCTSA-O	528.703	7.000	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccccc2C(F)(F)F)N1	101721210	SUQAZNSFBRVFRL-SANMLTNESA-N	583.035	7.065	50	50	KKGA	
N#CC(C#N)=Cc1ccc(-c2ccc(N(c3ccc(-c4ccc(C=C(C#N)C#N)s4)cc3)c3ccc(-c4ccc(C=C(C#N)C#N)s4)cc3)cc2)s1	150352274	KJHGHQMIPHPKIY-UHFFFAOYSA-N	719.880	11.634	50	50	KKGA	
CC(=O)OCC[C@@H](O[Si](C)(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	253595574	GGZXTESJUAHJGE-AERKTOCGSA-N	502.768	6.591	50	50	KKGA	
CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)[C@H](Br)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C	257349778	RBYRHDBWVSOLNG-YPCYXUTPSA-N	597.587	5.650	50	50	KKGA	
Cc1cc(NNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3-c3ccccc3)c2)nc(-c2ccccn2)n1	1875350980	HDGKRNUVYQMLCL-UHFFFAOYSA-N	536.617	5.072	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3Br)n2-c2ccc(Cl)cc2)cc1	1900945	VZJHNXMHWIVQJL-MZJWZYIUSA-N	556.873	5.601	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1	2542446	DWTUMNSPJHKCQS-WKULSOCRSA-N	572.843	5.508	50	50	KKGA	
COc1ccc(C(=O)[C@H](Br)[C@H](c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1	3106576	PSIXPXATYCPBMX-LEWJYISDSA-N	542.223	5.638	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1OC	4292534	XJIZVUWGUKWGJI-QLQYKETESA-N	590.632	6.184	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	102283595	JXGBQPPTIHFUDR-JBASAIQMSA-N	529.519	7.820	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	102285246	MGXOAVDMHZSZKA-IWBSIUBASA-N	529.165	8.859	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	102285619	UOMPVMFKKGHHCW-KEIPNQJHSA-N	621.016	7.589	50	50	KKGA	
COCO[C@@H]1[C@H]2CC[C@@](/C=C\OCC[Si](C)(C)C)(C2(C)C)[C@@]1(O)/C=C\[C@@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1	169835522	UQNDKEOZJBROHA-IACZFUASSA-N	947.412	11.754	50	50	KKGA	
O=C(Oc1cccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	2543279	CFZLKKYCUNBPFF-KBVAKVRCSA-N	519.384	6.556	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccccc1OCc1ccccc1	4209309	PPWNSIJVYQROHZ-KCSSXMTESA-N	541.028	7.117	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1	4229951	OXUYTLAYTOHAHO-HNSNBQBZSA-N	629.467	5.408	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4282531	DRSACMYBBBYCJZ-NXYZXBHKSA-N	546.215	5.348	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4292367	DYTSEXRQGHUGEX-CEQVMOKUSA-N	563.437	6.806	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)cc1OC	4327565	UEPDZKLXNBHOJA-LYIFJOSZSA-N	517.365	5.147	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(-c5ccccc5)cc4)c32)cc1COc1ccc(C(=O)OCC(C)C)cc1	8437650	MOQKFBHDPUPLTL-XIFFEERXSA-N	626.713	7.362	50	50	KKGA	
O=C(NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1	100855375	VKTLKUGFTKQICV-UHFFFAOYSA-O	556.247	6.777	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	102283970	GTUIVCRFXNXOPH-ALQBTCKLSA-N	570.517	7.073	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2530582	PDDIOAOREQOGLJ-ZMOBYHMNSA-N	566.235	5.901	50	50	KKGA	
O=C(Oc1cccc(/C=N/NC(=O)c2ccccc2I)c1)c1ccc(Cl)cc1Cl	2552577	JDUDQZZCCQOLMR-BRJLIKDPSA-N	539.156	5.581	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2584690	JCLURGKDCHPFCG-IPBVOBEMSA-N	542.202	6.057	50	50	KKGA	
COc1ccc(C(=O)[C@H](Br)[C@@H](c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1	3106574	PSIXPXATYCPBMX-NHCUHLMSSA-N	542.223	5.638	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1	4282331	LKIJSDFDIUZZRN-UZOOHMMHSA-N	503.002	5.899	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1	4287591	VFXGCPFPVMLFEQ-MZJWZYIUSA-N	517.807	5.609	50	50	KKGA	
CC(C)CCC[C@H](C)CCOc1cc(CBr)c(OCC[C@@H](C)CCCC(C)C)cc1CBr	101171826	LKJMFEHNFGWCDM-ZEQRLZLVSA-N	576.498	9.939	50	50	KKGA	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)NC(SSC3=N[C@H](c4ccc(OC)cc4)C[C@H](C(F)(F)F)N3)=N2)cc1	136985630	BZVIHNXGWZHIBJ-VNTMZGSJSA-N	578.604	6.428	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)nnc2-c2ccc(C)cc2)cc1	150434724	AKNYSTIGILBDSS-XODNFHPESA-N	631.350	5.724	50	50	KKGA	
CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)c1ccc2c(c1)C(=NNC(N)=O)c1cc(S(=O)(=O)N(CCCCCCCCCC)CCCCCCCCCC)ccc1-2	150496930	NSRUWFWAWPINOQ-UHFFFAOYSA-N	956.502	14.632	50	50	KKGA	
O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21)N1CCOCC1	150649953	RPKFLXZAMGAPFG-RETDVDAXSA-N	628.976	6.868	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccccc1F)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	229989346	XQHJBDJTSLYBOM-HSFZTUJDSA-N	593.507	8.657	50	50	KKGA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	253486887	ARVQVDZJCBAPMF-RYPYWJGNSA-N	581.345	5.587	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)[C@@H](CCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]12	257347626	NHRPBEHSGBYFQF-JSXXVPJUSA-N	529.801	8.197	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1	2544151	WSTRFSQJQVBWJZ-HPNXWYHWSA-N	558.634	7.109	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1	2584948	KPDPMJLXBGDKMN-KBKYJPHKSA-N	526.601	6.392	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Br)ccc1OC(=O)c1ccccc1	2840962	YHRQSBLFBOPPRM-BCHFMIIMSA-N	541.401	5.877	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2)cc1	4230005	KJUZPFNRWIKQLV-QNKGDIEWSA-N	538.600	5.803	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1	4230187	SXMTURJLCQIIGP-UXHLAJHPSA-N	514.582	5.118	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4260021	CQZJBURGDQSPFK-DPNNOFEESA-N	603.100	5.925	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4296035	ZJRRURFPVCPLLD-QXUDOOCXSA-N	550.611	6.086	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1	4365725	MAQUGUTUEQAYNK-QXUDOOCXSA-N	601.497	7.108	50	50	KKGA	
Cc1c(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)c(=O)n(-c2ccccc2)n1C	29493402	IZLVTQKHQSPLIF-SGWCAAJKSA-N	641.131	7.115	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccn(Cc2ccccc2F)n1	102310031	BBLXYKNQKUQUCS-FJEPWZHXSA-N	532.984	5.922	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@@H](C)[C@H]2C=CC=C2P(c2ccccc2)c2ccccc2)c1	146027681	UKOLUTHLRTVMCA-ZBWWXOROSA-N	518.621	7.944	50	50	KKGA	
CC1=CC=C2C(C)(C)C=C[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H](C)[C@H](OCc3ccccc3)[C@H]2C1	1501069324	PUTMTWASZSRVJN-MIOFIOSBSA-N	506.847	9.113	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1	1781588	UHYMLVFXSADEAP-RDRPBHBLSA-N	519.074	5.676	50	50	KKGA	
COc1ccc(-c2n[nH]c3c2[C@@H](c2cc(Cl)c(OC(=O)c4cccs4)c(OC)c2)C(C#N)=C(N)O3)cc1	2191822	XKUQGOQHUZVISK-FQEVSTJZSA-N	534.981	5.246	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccc(OCc2ccccc2)cc1	2565228	GWYVXTMLFGFYSR-UXHLAJHPSA-N	529.390	6.011	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2571717	ZAHSASYPWYHXFJ-KKMKTNMSSA-N	507.757	5.404	50	50	KKGA	
CCc1ccc(OCc2cc([C@@H]3C(C#N)=C(N)N(c4cccc(C(F)(F)F)c4)C4=C3C(=O)CCC4)ccc2OC)cc1	2754612	AXWWAINUXFRMNV-SSEXGKCCSA-N	573.615	7.160	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4229828	PZPACOXLCNXFJP-XZYGTATASA-N	654.173	7.273	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232359	MMNYBIOLWKOOIU-WCMJOSRZSA-N	647.334	6.540	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)cc1	4282921	QQSXBDONFKLNKT-FDALDRLYSA-N	604.638	6.298	50	50	KKGA	
Cc1cc(N2C(N)=C(C#N)[C@@H](c3cc(Cn4cnc5ccccc54)cs3)C3=C2CC(C)(C)CC3=O)no1	12446665	PKLPJBYPNBCHSR-VWLOTQADSA-N	510.623	5.383	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)c(OC)c1	102283104	WTMFAXUQYNGTOG-DFKUXCBWSA-N	559.545	7.828	50	50	KKGA	
COc1ccc2cc(/C=N/NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(=O)(=O)c3ccc(C)cc3)c(Cl)nc2c1	150363706	RBAVYAYQBROUJC-ZHSUKTGHSA-N	625.456	6.223	50	50	KKGA	
COCO[C@H]1CC[C@]2(C)[C@H](C[C@H]3C(O[Si](C)(C)C(C)(C)C)=CC[C@@H](C[C@H]2O)C3(C)C)[C@]1(O)O[Si](C)(C)C(C)(C)C	169833917	VFAIHDFFWCNNFY-YAAUFVHISA-N	599.014	7.825	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NN=Cc1ccccc1OCc1cccc(Br)c1	253488131	XUASWQCVGGQKGO-UHFFFAOYSA-N	598.526	6.518	50	50	KKGA	
CC(C)(C)[Si](O[C@H]1CC[C@@H]2[C@@H]3CC[C@]45O[C@@H]4OC(=O)CC[C@]5(C)[C@@H]3CC[C@]12C)(c1ccccc1)c1ccccc1	257355953	DVYUEGLGLLLYOX-AREQCCJISA-N	558.835	6.606	50	50	KKGA	
COc1ccc(C(OCc2ccccc2)(c2ccc(OC)cc2)[C@@H]2OC[C@H](n3cc(C)c(O)nc3=O)[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@H]2O)cc1	575435718	RUNIPLKPHHLPHG-IHUVGRGJSA-N	732.947	6.143	50	50	KKGA	
CC(=O)Nc1ccc(/C=N/c2ccc(SSc3ccc(/N=C/c4ccc(NC(C)=O)cc4)cc3)cc2)cc1	1646876	POTDSBFJYXGIQR-GKTLAHRSSA-N	538.698	7.904	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)ccc1OC(=O)c1ccc(Cl)cc1	2529573	MNVKAGLTBXMWGM-OKCVXOCRSA-N	509.002	5.919	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1	2531787	BOSGCKFFLJWKRT-HVMFUDPSSA-N	561.432	6.138	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cccc(Cl)c3Cl)cc2)cc1	4287531	VTTLGYLFTODLRZ-MUFRIFMGSA-N	515.393	5.921	50	50	KKGA	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4335666	XPRBLOKZCMGBLS-YNJLKHIVSA-N	622.417	6.258	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1OC	4355034	ZWGDJPIZQHTWAG-FABQOPTDSA-N	613.464	6.521	50	50	KKGA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)[C@@H](Cl)C(=O)Nc1cc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1Cl	150391154	BSRSTPOVPHILDP-LDLOPFEMSA-N	847.899	10.783	50	50	KKGA	
O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21)N1CCOCC1	150649955	RPKFLXZAMGAPFG-PLYVDKPMSA-N	628.976	6.868	50	50	KKGA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccc(F)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	252428254	VWDTXEBNSJBNJV-FYOOOJEWSA-N	544.004	7.079	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccc2c(c1)OCO2	2530372	DIQORPDOAUNOSG-VFLNYLIXSA-N	507.329	5.858	50	50	KKGA	
CCOC(=O)c1c(NC(=S)NNC(=O)c2ccc(-n3cccc3)cc2)sc(C)c1-c1ccccc1	2852999	IDCFRCSWLSVSDT-UHFFFAOYSA-N	504.637	5.322	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2)cc1OC	4292599	FRURWHYPGVMUIO-BIZUNTBRSA-N	540.572	5.031	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)sc2c1CC[C@@H](C)C2	4327032	JDVIRAAYPQTALO-MUUPNBPSSA-N	626.529	5.429	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	102280671	GWXJFMJZSRRXCW-FADJLKOXSA-N	598.209	8.041	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccccc2Br)cc(OC)c1OC	150351410	FQQCZKKXWLNQCB-KLPHOBTLSA-N	728.188	5.099	50	50	KKGA	
O=C(NC(=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1	169713666	ULVHJJCRBNKXIH-UHFFFAOYSA-O	728.126	11.082	50	50	KKGA	
C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@H]3[C@H]4CC[C@@H]5C(Cl)(Cl)[C@H](Cl)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O	252694679	ODWXWMUBXIPATR-YZEMTGFNSA-N	502.998	6.738	50	50	KKGA	biogenic
CS[C@@]1(CO[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@H]1C[C@@]21O[C@H]2C[C@H]3C(CO[Si](C)(C)C(C)(C)C)=C[C@H]2C(=O)[C@H]31	257356351	HOEGSOQATMIZLI-KMSHRMEUSA-N	562.965	7.237	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/C(Br)=C/c1ccccc1	1874184	BEAKXPKPALTENU-ZQCHGZPUSA-N	587.330	6.871	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1	4210483	NQIJXZGFAGIJSJ-MUFRIFMGSA-N	520.994	6.111	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)cc2)cc1	4259764	DFLUHXDOVBBPMW-KCSSXMTESA-N	565.409	6.155	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4354616	YQQYWZXJNOCXKQ-HWDKICEFSA-N	536.209	5.893	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2cc(-c3ccc4c5c(cccc35)CC4)n[nH]2)cc1OCc1ccccc1	5403114	YYLONSKSYKGYGW-KCSSXMTESA-N	502.574	5.680	50	50	KKGA	
N#CC1=C(N)N(c2nnc(SCc3ccccc3Cl)s2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1	12376102	VFUPHYBYWJHXSO-NRFANRHFSA-N	506.056	5.789	50	50	KKGA	
CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1	150352700	DUHDXUQVCCUDTD-GBYGALLISA-N	635.677	5.590	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4ccc(I)cc4)cc3)sc2c1	150635637	QMUIKGRMAGEDEQ-XODNFHPESA-N	620.852	5.916	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2[C@H]2O[C@H]2[C@]2(C)[C@H]3C[C@@H]3O[C@@]4(OC[C@H](C)C[C@@H]4Br)[C@@H](C)[C@@H]32)C1	257348768	IRGXIYGEVPSGHA-INFWTEIWSA-N	551.562	5.725	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1c(Cl)cccc1Cl	1781180	XGQMTOJDEWDFKW-GZIVZEMBSA-N	503.889	6.033	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)cc1	2542439	KUMMCPLKYXMCCC-PPOKSSTKSA-N	530.580	6.302	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4259417	CECCHBVJNZKHGN-FDALDRLYSA-N	631.530	7.563	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)c1	4302949	QPTOATDTTBXXBO-URYVGAHASA-N	558.634	6.864	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CCC3)cc1COc1ccc([N+](=O)[O-])c(C)c1	8456036	MIHNYOPNGXITQH-GDLZYMKVSA-N	571.033	6.449	50	50	KKGA	
O=C(Nc1ccccc1)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)P(=O)(c1ccccc1)c1ccccc1	100855332	LIWFNRAGVIOAPC-MVJHLKBCSA-N	542.575	6.438	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	102316040	JCQOUZPEDKTGAX-OCSSWDANSA-N	568.438	5.777	50	50	KKGA	
O=C(C/C(=C/c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C/C(=C\c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	195821333	TZPYVXIPRUHANZ-NSEDHWADSA-N	812.974	11.491	50	50	KKGA	
Cc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	245327731	PTDRKHUVHOXYEB-JZCNSSAXSA-N	564.878	8.157	50	50	KKGA	
Cc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	2530310	GZQNSCUDOIVQSC-ATZGPIRCSA-N	577.420	6.269	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl	2531259	SSHBAVDKRSWVHR-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
O=P(O[C@H](c1ccccc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F)(c1ccccc1)c1ccccc1	3144359	RWIHAKPWOCEZAR-XXBNENTESA-N	554.345	6.868	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc2OCC)cc1	4232149	UPFLYKRNFHRYOM-FMFFXOCNSA-N	622.099	5.921	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2OC)cc1	4326945	VTOZUWYCUKRLOV-OJPXDDBDSA-N	510.974	5.274	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1	9272541	PYGXSAFIBOLETI-STBIYBPSSA-N	506.075	5.827	50	50	KKGA	
CSc1sc(C)cc1[C@H]1C(C#N)=C(N)N(c2ccc(Br)cc2F)C2=C1C(=O)CCC2	9981441	PQXJABJKOLDIAA-IBGZPJMESA-N	504.450	5.985	50	50	KKGA	
N#C/C(=C\c1cn(Cc2ccc(F)cc2Cl)nc1-c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1	20530204	AYDIBFRIYBPXIF-YBFXNURJSA-N	501.905	5.845	50	50	KKGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1OC(=O)c1cccc(Br)c1)/C(=C\c1cccs1)NC(=O)c1ccccc1	150349321	CUSSOCULRQXRDH-YZOKFQGHSA-N	619.453	5.559	50	50	KKGA	
COc1cc(Br)cc(/C=N/NC(=O)[C@@H](C)Sc2nnc(CNc3cccc4ccccc34)n2-c2ccccc2)c1O	150391752	DASCNZCSDSIPAA-CPKNUWDISA-N	631.556	6.140	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccc(Br)cc2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl	150633762	PRGKSVYNUNGUMJ-OTNCWRBYSA-N	656.933	6.708	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@@H]2[C@H](c3ccc(Br)cc3)Nc3c(Cl)cccc3[C@@H]2[C@H]1Cl	252428056	OZTZHIRBISRRRP-GXPUJQSHSA-N	550.305	8.049	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cc(C(F)(F)F)ccc1Cl)C(N)=C(C#N)[C@H]2c1ccccc1Cl	2090813	VBCVJANPSQKMRL-OAQYLSRUSA-N	506.355	6.953	50	50	KKGA	
COC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2	2188785	KPUGGSDATXJCEX-JOCHJYFZSA-N	532.622	5.263	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1OC	2349138	QMIFQHMPOICHCA-ZCTHSVRISA-N	543.693	5.882	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	2531084	HFBHGONUFFYEPQ-JEGFGMATSA-N	558.634	6.864	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)sc2c1CC[C@@H](C)C2	4259373	NRRQSDSRMHWRDU-OOPHPRAWSA-N	638.540	5.520	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)ccc1OC(=O)c1ccc2c(c1)OCO2	150418104	AQWOIZMELLMXMV-ORBVJSQLSA-N	685.119	5.460	50	50	KKGA	
COCO[C@H]1CC[C@]2(C)[C@H](C[C@H]3CC(=O)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]([C@H]4OC(C)(C)O[C@@H]42)C3(C)C)[C@]12CO2	216517954	FWOQSUDXIDMLFV-OCLMDOECSA-N	566.852	6.097	50	50	KKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H]([C@H]4C[C@H]3[C@H](Br)[C@H]4Br)[C@@]1(Cl)C2(Cl)Cl	254596299	SUSUGGDVAULJNM-SJCBHVRESA-N	524.722	6.241	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CI)CC[C@]4(C)[C@@H]3CC[C@]12C	257350140	UZTFVVKXFMOMLY-UWXJPDKPSA-N	556.613	8.455	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2521870	WEPPDFCDQJPMIO-LUOAPIJWSA-N	512.176	6.049	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(S)N[C@](O)(c3ccccc3)[C@@H]2[n+]2cccc3cc(Cl)ccc32)cc1	20587090	HXWFBNJBHHUSOH-GTNKKZTPSA-O	501.031	5.228	50	50	KKGA	
CC(/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)=C\c1ccccc1	100876128	MFBLGMBEFMASBY-IZSFFKTCSA-N	522.461	6.539	50	50	KKGA	
N#C[C@@H](/C(CCCC(=O)Nc1cccc([N+](=O)[O-])c1)=N/NC(=O)c1cc2ccccc2cc1O)c1nc2ccccc2s1	102300123	QYQHZJUZIYQAPN-XWHASDQLSA-N	592.637	6.265	50	50	KKGA	
C(=C\c1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(N2CCOCC2)o1)\c1ccccc1	104203933	GENVWZSTTDRSBX-DQRAZIAOSA-N	517.589	5.301	50	50	KKGA	
COCO[C@H]1C(=O)[C@H](C)[C@@H]([C@@]2([C@H](OCc3ccc(OC)cc3)[C@@H](C)O)COC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)CC[C@H]1C2(C)C	169837453	HAKLHXVTTQDZRE-WKZMGUOQSA-N	709.006	6.255	50	50	KKGA	
CCCCCCCC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239308963	HBXJPCOGFXIIIE-VJQWSGFBSA-N	541.280	5.235	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)C[C@H](C)Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	253506178	XROACRVMHWKIOK-ZFYNDQTKSA-N	651.008	9.928	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@]3(CC[C@]4(OO3)[C@@H]3CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@@H](O)[C@@]42O)C1	257349502	OPAXDOLIIPLMGB-ONIJZZPXSA-N	506.724	5.578	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4292639	RYULBZOPCFOBNG-ALQBTCKLSA-N	589.431	6.761	50	50	KKGA	
CCc1ccc2c(Cl)c(C(=O)N/N=C(\C)c3ccc(NC(=O)c4ccc(Cl)s4)cc3)sc2c1	20213284	VRCIQIXWGPDVAH-XODNFHPESA-N	516.475	7.238	50	50	KKGA	
Cc1cc(OCC(=O)Nc2ccc(C(=O)N/N=C/c3ccccc3Br)cc2)cc(C)c1Cl	20352294	PJMBPQUEBBDLEF-UVHMKAGCSA-N	514.807	5.501	50	50	KKGA	
OC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101010992	CEHROXYXCOQFLU-UHFFFAOYSA-N	582.664	6.336	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	102281394	ULCZCZUILIEWAI-XOKHWMEBSA-N	627.782	7.392	50	50	KKGA	
CC(C)(C)c1cc(Sc2nc(NNC(=O)NS(=O)(=O)Oc3ccccc3F)c(Cl)c(Cl)c2Cl)cc(C(C)(C)C)c1O	150342404	KNSFBHWTQOWOPV-UHFFFAOYSA-N	666.024	7.583	50	50	KKGA	
O=C(NNC(=O)c1cccc(C(=O)NNC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)c1)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1	150411093	DITUYZBWFZKSKA-UHFFFAOYSA-N	676.598	5.237	50	50	KKGA	
CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@@]2(CCc4cccc(C5=NCCO5)c42)CC3)cc(C(C)(C)C)c1	169619638	FMGYAZLRTVWJGN-DYVQZXGMSA-N	697.988	10.590	50	50	KKGA	
CC(C)[Si](Oc1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)(C(C)C)C(C)C	170176645	LAQRMRNBWOVSBV-UHFFFAOYSA-N	550.884	10.286	50	50	KKGA	
COc1ccc([C@@H]2[C@H](C(=O)OCc3ccccc3)/C(=N\NC(=O)c3ccccc3O)C[C@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1	254868954	XZIIAFVBBJPEML-XTGKYZPASA-N	636.701	5.144	50	50	KKGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3Cl)ccc2[C@H]1c1ccc(F)c(F)c1	1857799667	RJLJBUGPKSLXJB-OAQYLSRUSA-N	509.317	5.257	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	2531324	QGBFFBSQLBJKNI-IPBVOBEMSA-N	555.201	5.617	50	50	KKGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	2532102	UANOWJYVSUIAFC-VFLNYLIXSA-N	570.852	5.417	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4209293	OMFLJAMXVLQTLV-MUFRIFMGSA-N	504.995	6.032	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(Br)cc2)cc1	4261286	UHAQZOPYOLLYGW-LGJNPRDNSA-N	546.215	5.268	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1cccc(Br)c1	4326930	AXCQTXIUQRVSLF-CSBVJMGMSA-N	566.235	5.901	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)cc2)cc1	4360512	MQRVQBHZSLNLPM-FMFFXOCNSA-N	543.019	6.691	50	50	KKGA	
COc1cccc(/C=N/NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)c1O	4528029	NCYPUZFNLYPPPG-LGJNPRDNSA-N	639.231	5.258	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1	102281980	GJURSSFAKVFDGO-ZRWCDHIFSA-N	563.739	6.581	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	102283641	PTNFUIQPJJZWTC-FEZSWGLMSA-N	557.573	8.600	50	50	KKGA	
O=C(Oc1c(Br)cc(Br)cc1/C=N/NC(=O)[C@H]1COc2ccccc2O1)c1ccccc1I	150352591	BYZJZUDMOCDWQX-SBKPSYLISA-N	686.094	5.326	50	50	KKGA	
COC(=O)C1=CCC[C@H](C)[C@@]1(C)CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C	169832827	MDDOPXGHOHANLM-UUEDIVQHSA-N	564.839	6.589	50	50	KKGA	
CC(C)(C)[Si](C)(C)OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1	170163445	ZLULOCHUEDLXQY-NRFANRHFSA-N	639.597	9.779	50	50	KKGA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](C(=O)O)N2	229966830	CNUOJWXPQWZPJF-BXABTIEQSA-N	530.046	5.360	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1cc(Cl)ccc1Cl	2391602	VOOPOTXUDKJLAY-KVSWJAHQSA-N	546.819	6.170	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)ccc1OC(=O)c1cccc(Br)c1	2521209	OIEFIZAEGDWQRP-RWPZCVJISA-N	519.351	5.300	50	50	KKGA	
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	2531187	MHCQGKBETYXZCB-VTNSRFBWSA-N	555.845	7.160	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCCC)cc2)cc1	4335722	PDNSQQPFKCPSQP-RDRPBHBLSA-N	537.410	5.786	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)ccc1OCc1ccccc1	98050418	MBFZEXCKBJPNHA-HPNXWYHWSA-N	605.764	7.062	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	102292982	XCOJHWWUBLFMBO-UZGXULQNSA-N	599.481	6.565	50	50	KKGA	
CC1(C)[C@H]2C[C@H]3C(=O)[C@H]1C[C@@H]1C(O[Si](C)(C)C(C)(C)C)=CCC[C@@]1(C)[C@]3(O[Si](C)(C)C(C)(C)C)C2	216517438	KVBOLHVZUWBLTH-UUOQDWBOSA-N	518.931	8.724	50	50	KKGA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1cccc3ccccc13)N2	224682010	XQCNVVBTGRHNPQ-QCCXDOPZSA-N	532.021	7.695	50	50	KKGA	
CC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)[C@H]3[C@H]4C(=O)O[C@@H]5[C@@H](Br)[C@@H]3C[C@@H]54)cc2)cc1	239308883	HBKGRCZZDDMUST-DKYHJMRNSA-N	546.461	6.314	50	50	KKGA	
Cc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	245327733	PTDRKHUVHOXYEB-OLLGQCBGSA-N	564.878	8.157	50	50	KKGA	
Br[C@H]1C[C@]23C[C@@H](Br)[C@H](Br)C[C@@]2(C=CC2(C3)OCCO2)C[C@H]1Br	257356752	KBUSRQCUPFAOHD-JNWWKETESA-N	563.950	5.304	50	50	KKGA	
O=C1C=C[C@@]23C[C@H](Br)[C@H](Br)C[C@@]2(C1)C[C@@H](Br)[C@H](Br)C3	257356874	KUZYCFUEWQYXHT-KLVXDSBYSA-N	519.897	5.130	50	50	KKGA	
C[C@H]1CC(C)(C)N2C(=O)[C@]3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3cc(OC(=O)c4ccccc4)cc1c32	1118307	ZEVVVRFZKLBISH-IQVDJAOASA-N	537.616	5.143	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1	4283524	INRAIPSZVJFZCC-MUFRIFMGSA-N	559.844	6.030	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1OC	100611870	LPAKBVHGBYUDGJ-MUFRIFMGSA-N	556.475	5.891	50	50	KKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)cc1	102307447	UXCYFWBNIGSKJP-STBIYBPSSA-N	563.395	5.682	50	50	KKGA	
O=C(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	164404565	QDHLRGOEEBWEIB-RARCZQNLSA-N	830.100	9.030	50	50	KKGA	
COc1cc(/C=C(\C#N)c2nc3ccccc3s2)ccc1OCCCCCCOc1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1OC	685944709	UOUAPQXSDRAYLM-VFIVCBTMSA-N	698.870	10.070	50	50	KKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4354817	QDGXBNKANYWYMK-YDJQKXNPSA-N	542.975	5.696	50	50	KKGA	
N#Cc1ccccc1/C=N/NC(=O)COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1	9309891	PFIUQJLLLJJLOI-ALQBTCKLSA-N	516.988	6.623	50	50	KKGA	
COc1ccc(/C(C)=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2[N+](=O)[O-])cc1[N+](=O)[O-]	22343419	NFEIOTYNXSMGFS-WGOQTCKBSA-N	500.552	5.145	50	50	KKGA	
CCOC(=O)[C@H](CC)Sc1[nH]c(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	96022585	WVTWHCZPNOAVSH-LJAQVGFWSA-N	551.672	6.130	50	50	KKGA	
Cc1cc(=O)oc2c(C)c(OC(=O)CCCCCNC(=O)OCc3ccccc3)c(C[C@@H](Br)CBr)cc12	150403069	CIRJWZUXIQKRAW-JOCHJYFZSA-N	637.365	6.503	50	50	KKGA	
C/C(=C\CC[C@H](C)C[C@@H](CI)O[C@@H]1CCCCO1)COCOCC[Si](C)(C)C	169831890	PBHPBLUBUKPSPA-AYEKUKRTSA-N	526.572	6.415	50	50	KKGA	
Cc1cc(I)cc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	250956884	MQUWKNXIIOYLCQ-WXOQYFMXSA-N	621.884	7.455	50	50	KKGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2[C@@H]1c1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(F)cc4)c32)cc1	2192215	OGMRHIAQPIJOCU-DNQXCXABSA-N	586.562	5.181	50	50	KKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1	2542503	WGHROUDDIBBMJM-KBVAKVRCSA-N	500.982	6.365	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](CC)Oc3ccc4ccccc4c3Br)cc2OC)cc1	4259211	ZZIWNJGCBXXOSM-OXALXDSDSA-N	633.539	7.317	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(C)cc1	4283006	RIILDCWLPJHCFJ-SQWMEXMHSA-N	564.263	6.591	50	50	KKGA	
Oc1nc(-c2ccccc2)nc(SCc2ccccc2Cl)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100733119	PUSRAFFGBKXCTE-UHFFFAOYSA-O	590.108	7.414	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	102295208	GYMGWOUWSSODMV-HWLOXFRGSA-N	579.745	6.825	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1)N/N=C/c1cc(I)cc(I)c1O	150391040	IZPPCUAEDSJJED-KKMKTNMSSA-N	721.790	6.261	50	50	KKGA	
COc1cc(/C=C2/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc(I)c1OCc1ccc(Cl)cc1Cl	150399307	MHXVFXUHIHHZHE-FXBPXSCXSA-N	629.285	7.194	50	50	KKGA	
CC(C)(C)O[Si](OC/C=C/[C@@H](CO[Si](OC(C)(C)C)(c1ccccc1)c1ccccc1)C[C@@H](O)C#CCCCOCc1ccccc1)(c1ccccc1)c1ccccc1	169837201	OCLURIGFJZANFM-CXVRTNBESA-N	827.223	8.087	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1)c1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	245326882	MWLSNAGOXUCKST-ZDEBIFGYSA-N	652.128	8.914	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[C@H](C)I)CC[C@]4(C)[C@H]3CC[C@]12C	1857524901	RPNZXKGKNPDEGJ-OFNPRJBJSA-N	582.651	9.153	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1OC	2330469	GFYVLGNURWKHSA-LQKURTRISA-N	522.030	5.237	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Cl)c3Cl)n2-c2ccccc2)cc1	2338373	RXPKOEQVMQEYQE-MZJWZYIUSA-N	512.422	5.492	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@H](C)Oc1ccc2ccccc2c1	2532224	XZKMJESPHBUEEJ-WMMCOQJOSA-N	531.406	6.048	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4282822	JKDPWLXWTJEPNJ-FABQOPTDSA-N	581.007	5.673	50	50	KKGA	
O=C(N/N=C/c1cccc(Br)c1)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1	9360033	LBBMMXPNOUZRNZ-MZJWZYIUSA-N	509.791	5.836	50	50	KKGA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)CCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	150343458	PZBUHTHCCFTXDY-BOKNFXSLSA-N	658.644	11.169	50	50	KKGA	
O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(NC(=O)c1ccccc1)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169714823	HKFOXEBZJQEOHM-DTTHWBISSA-O	693.676	7.234	50	50	KKGA	
CC1(C)[C@H]2CC=C(O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H]1[C@](O)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C(=O)C2	169832971	BNLUXUFQRMQGTB-IYJKUYJRSA-N	667.209	10.434	50	50	KKGA	
Cc1cccc(C(O)(C(=O)NN(C(=O)c2ccc(Br)o2)c2ccccc2)c2cccc(C)c2)c1	1067890	RSDMXHYCRXQOAZ-UHFFFAOYSA-N	519.395	5.273	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2529622	WFGPVDYOKMQFFD-VTNSRFBWSA-N	549.410	6.417	50	50	KKGA	
Nc1c(Br)cc(Br)cc1C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1	4231473	NNUWICMSHAXDRR-BRJLIKDPSA-N	503.194	5.137	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	4282972	HNPWCBJEZUEWBE-NDPRVOFDSA-N	537.435	6.191	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Oc3ccccc3)Oc3ccccc3)cc2)cc1	4327346	XIFVVSDLZZQFMW-NJZRLIGZSA-N	510.546	5.239	50	50	KKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccc(Br)cc1	5403511	PIGFRMCOHZXJAQ-LQKURTRISA-N	527.875	6.133	50	50	KKGA	
COc1ccc(OC)c2cc(/C(C#N)=C/C(=C/N(C)C)C(=C\N(C)C)/C=C(\C#N)c3ccc4c(OC)ccc(OC)c4c3)ccc12	97973032	NSEJKIIXBPYQIZ-ZSUPCULTSA-N	614.746	7.433	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(Br)cc3)n2-c2ccccc2)cc1OC	100302729	UVUPZSLYRWJVRY-OGLMXYFKSA-N	566.481	5.347	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(C)c2)cc1	102281349	BFEXJJMSJAMWEG-GZZLJNBRSA-N	521.702	6.482	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4ccc(OCc5ccccc5)cc4)cc3)sc2c1	102306819	YEEVKYDAUXNJAX-FABQOPTDSA-N	601.080	6.891	50	50	KKGA	
C=C(C)[C@H](O)C[C@H]1CC[C@H](C)[C@@](C)(CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC(C)(C)C)C1=C	169832091	ZOHDORJKWHVAIA-ALLNKOPCSA-N	604.948	7.989	50	50	KKGA	
COCOCCC1=C(O[Si](C)(C)C)C(CC/C=C/CSc2ccccc2)(CC/C=C/CSc2ccccc2)CC1	169832525	WEDHXZFSISZEEL-BGPOSVGRSA-N	596.975	10.140	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccccc2Cl)cc1	2542837	GTXLDRUVQPJVMF-OCSSWDANSA-N	515.953	5.200	50	50	KKGA	
Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NNC(=S)Nc4cccc(C)c4C)cc3N2)cc1C	2794166	HHRFIGBJWYMFJQ-TZIWHRDSSA-N	516.593	5.408	50	50	KKGA	
CCOc1ccccc1NC(=S)NNC(=O)c1cccc(COc2cccc(Br)c2)c1	2795373	SCTAMSHUACQHQL-UHFFFAOYSA-N	500.418	5.058	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4259048	OQGXNGBANCEJKA-ZXTCRCEHSA-N	669.141	7.113	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(C(C)C)cc2)cc1	4282070	ZVQZGUDDZYUPNP-RWPZCVJISA-N	509.400	5.629	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4282159	XXSAUBPBLGHLTH-HTSHEWHASA-N	636.340	7.291	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1	4302556	LVEZXGNFHUDJMF-NEZLHVBRSA-N	545.817	5.638	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)cc1	4330554	SEPDEHZATZVTHO-UXHLAJHPSA-N	511.018	6.026	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	4360342	TZESWDSNKZGHAO-WKULSOCRSA-N	537.797	6.004	50	50	KKGA	
CN1CC=C2C(C#N)=C(/N=C(\S)Nc3ccccc3)C(C#N)(C#N)[C@@H](c3c(O)ccc4ccccc34)[C@@H]2C1	33688634	DKBLAJBGSAOLJM-SHQCIBLASA-N	516.630	5.340	50	50	KKGA	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCBr)CC[C@]4(C)[C@H]3CC[C@@]21C	118915790	WHLHUXVTEZCHGA-LERCQJJSSA-N	521.624	8.725	50	50	KKGA	
O=C(CCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1)N/N=C\c1cc(Br)ccc1OCc1ccccc1	150590458	BOFNHWZSVRKTHA-ATBVXCGVSA-N	762.543	8.701	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1	2320795	NCXYEOVZEWRROU-NDZAJKAJSA-N	512.683	5.640	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)C(=O)Nc1cccc(Cl)c1Cl	2391596	RUJGESFKNIPGFD-KVSWJAHQSA-N	546.819	6.170	50	50	KKGA	
O=C(c1ccccc1)n1nnc2cc(C(Br)Br)c(C(Br)Br)cc21	2519674	OUEYHXFZYPXNOR-UHFFFAOYSA-N	566.873	5.697	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)cc1	4296243	RVAKJAOZVWBTAD-OKCVXOCRSA-N	545.419	5.929	50	50	KKGA	
Cc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(SCc3ccccc3)s2)cc1	97976888	PJFFYGKACUJADR-UHFFFAOYSA-N	558.732	8.030	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	102285250	SOBYEOWRYBWMCG-JJNGWGCYSA-N	585.627	9.380	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1	150351968	DNXOEPZYBOSDSO-DITNJDIQSA-N	700.620	5.469	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1)N/N=C/c1cc(Br)cc(Br)c1O	150390334	LOAUDUFBKQWFSE-KKMKTNMSSA-N	627.790	6.577	50	50	KKGA	
C[C@@H](Nc1ccc(I)cc1)c1nnc(SCC(=O)NN=Cc2ccccc2OCc2ccc(Br)cc2)n1C	245239139	FRQWVXRJTSLTFR-GOSISDBHSA-N	705.420	6.177	50	50	KKGA	
CC(=NNC(=O)[C@H](C)Sc1nnc(CNc2ccc(Cl)cc2C)n1-c1ccccc1)c1ccc(Br)cc1	252427636	ANLNMVPLZOXSEN-IBGZPJMESA-N	597.970	6.625	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](Br)C(=O)[C@@H](Br)C[C@]4(C)[C@@H]3CC[C@]12C	254788382	QPEUNNHJRQSZCH-PVRCMAHLSA-N	544.456	8.424	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(Br)[C@H](Br)CCC[C@]4(C)[C@H]3CC[C@]12C	257350261	VYXNUQWHPGRLNR-JKCJHPSFSA-N	530.473	9.389	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)c(Cl)c3)cc2OC)cc1	2531617	RPYQFHNPPJSTBL-RWPZCVJISA-N	501.366	5.774	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	4232341	NQKKRWKBPFMEDU-COBXIUJNSA-N	638.927	6.286	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)cc2)cc1	4354362	YLSPUGJPWPQTBE-OCSSWDANSA-N	547.405	5.749	50	50	KKGA	
O=C(CCCCCC(=O)N/N=C/c1ccccc1OCc1ccccc1)N/N=C\c1ccccc1OCc1ccccc1	4527715	PCMGMWIUGOSVEJ-ZARWZZOESA-N	576.697	6.396	50	50	KKGA	
CC(C)(c1cc(Br)c(OC[C@@H](Br)CBr)c(Br)c1)c1cc(Br)c(OC[C@@H](Br)CBr)c(Br)c1	150338857	LXIZRZRTWSDLKK-KBPBESRZSA-N	943.621	10.137	50	50	KKGA	in-vitro
O=C(CCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1	150572735	BPEFETQAUSFRNQ-DBMXBCQFSA-N	748.516	8.311	50	50	KKGA	
C[C@H]1C[C@@H]2[C@H]([C@@H]3CC[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CCCC/C=C/13)C2(C)C	169834083	NZEXBECNIJLOJW-RBDGZONGSA-N	500.843	8.140	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccccc2Cl)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	245257275	YLCQKMNRGKMTDW-WRALFONMSA-N	612.482	6.599	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2[C@@H]2O[C@H]2[C@]2(C)[C@H]3C[C@@H]3O[C@@]4(OC[C@H](C)C[C@@H]4Br)[C@@H](C)[C@@H]32)C1	257348770	IRGXIYGEVPSGHA-WIZBLDCWSA-N	551.562	5.725	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3cccc(C(F)(F)F)c3)NC3=C2C(=O)CC(C)(C)C3)cc1	1113573	DXPCNGCWLQOMKE-XMMPIXPASA-N	541.595	6.151	50	50	KKGA	
COC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1	2341528	LVUOXSIZEIKFPY-UXHLAJHPSA-N	527.650	5.261	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)nnc2-c2ccccc2)cc1	2359152	YMQIYGYRAWWPPN-UZWMFBFFSA-N	533.657	6.064	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccccc1)c1cc(Br)ccc1OCc1ccccc1	2388491	MIEZQJGZOBEKDY-UXHLAJHPSA-N	515.407	6.371	50	50	KKGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4327323	DXJYHJYDGKZVEH-ATZGPIRCSA-N	606.418	5.529	50	50	KKGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1	4347310	ACNLHBDHWOADPJ-DPNNOFEESA-N	544.007	5.381	50	50	KKGA	
COc1ccc(C[C@@H]2S/C(=C(C#N)\C(O)=N\c3cccc(Cl)c3)N(c3ccccc3C)C2=O)cc1	33366879	ZEQDHPQAFAFMTJ-MZOFLMDJSA-N	504.011	6.372	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	102280121	IJDANLWOCOBROK-WCMJOSRZSA-N	602.883	6.431	50	50	KKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	102317416	LIMCQCSDRBXFIF-FMFFXOCNSA-N	569.485	7.633	50	50	KKGA	
CO[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)O1	169819971	QTSNTDZYXRDZMS-GFMHJGOASA-N	628.885	8.049	50	50	KKGA	
N#CC1=C(SCc2cccc3ccccc23)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	229916768	VWKOASBKCUSXTN-BXTSTYNKSA-N	585.072	7.660	50	50	KKGA	
Cc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3)NC3=C2C(=O)CCC3)cc1	1142393	MDXCZJMYQCZNQQ-QHCPKHFHSA-N	508.441	5.559	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2cccc(Cl)c2)=C(C#N)[C@@H]1c1ccc(Br)cc1	1199323	LYEBDVMWKGYLHB-QFIPXVFZSA-N	501.833	6.004	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cccc(Cl)c1C	2532298	UVGHXRFLWHSSMD-UVHMKAGCSA-N	528.790	5.027	50	50	KKGA	
N#CC1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	2762406	IQPWNNCUMQBKDH-AFMDSPMNSA-N	530.506	6.312	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Br)cc3)cc2OCC)cc1	4302353	LQPNRYVCQVMXMK-UNIYSIPVSA-N	569.452	5.773	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	102280841	ANDFHSHBJWNJHS-STKMKYKTSA-N	542.120	6.827	50	50	KKGA	
Cc1ccccc1NC(=O)[C@@H]1[C@H](c2ccccc2I)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N[C@@]1(C)O	150407183	VGFWJBMPRZJZRL-ALTZYDRJSA-N	717.427	6.119	50	50	KKGA	
c1ccc(P(c2ccccc2)c2ccccc2CN[C@H]2CCCC[C@@H]2NCc2ccccc2P(c2ccccc2)c2ccccc2)cc1	169677062	OBHPYVNBXWUKNY-COCZKOEFSA-N	662.798	7.394	50	50	KKGA	
C1=CC[C@H]([Si]23O[Si]4(C5CCCC5)O[Si]5(C6CCCC6)O[Si]6(C7CCCC7)O[Si](C7CCCC7)(O4)O[Si](C4CCCC4)(O[Si](C4CCCC4)(O6)O[Si](C4CCCC4)(O5)O2)O3)CC1	170155503	VHADFQZVTXSMFQ-OJGFMASUSA-N	981.703	11.485	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3cc(Cl)cc(Cl)c3)C3=C2C(=O)CCC3)cc1Cn1cc([N+](=O)[O-])cn1	659591	UVUIXEUFAVHRKD-VWLOTQADSA-N	565.417	5.460	50	50	KKGA	
COc1ccc(Br)cc1C(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1	2506245	BCXJXOWLWUGUBY-DHRITJCHSA-N	518.205	5.563	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)c1	2543766	HJXUVKUZZKGZIA-VTNSRFBWSA-N	577.862	6.973	50	50	KKGA	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2543875	JGGXDDFLXWSEAD-JUCPORTRSA-N	546.761	5.148	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210832	BMFOHJNTCFKMKU-KCSSXMTESA-N	541.028	6.970	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(Cl)cc3Cl)cc2)cc1	4258677	BIVQSJOMRJQZHK-MUFRIFMGSA-N	515.393	5.921	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(OC)cc1	4287522	MJSKVSQMUOMVOV-YIMFCOJYSA-N	568.626	5.810	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nc4ccccc4n3Cc3ccccc3)ccc21	13239337	KALCZMBGABKSKM-BIZUNTBRSA-N	517.658	6.455	50	50	KKGA	
COc1ccc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)cc1COc1c(F)c(F)c(F)c(F)c1F	20551263	GOHOVXQAMHPJQH-FBJMNJBLSA-N	502.439	5.754	50	50	KKGA	
O=C(NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl	100297387	IKXYDROTDPIMNM-UHFFFAOYSA-O	594.808	8.079	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1	150628504	IBPDFIQKZURJBG-RIOOQTRLSA-N	780.426	6.048	50	50	KKGA	
Brc1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169717062	AITUSAPITZVUHN-UHFFFAOYSA-N	707.632	9.437	50	50	KKGA	
C=CC[C@H](C[C@@H](CC(=O)C[C@H](C[C@H](COCOCC[Si](C)(C)C)OCc1ccc(OC)cc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC)OCc1ccc(OC)cc1	169834495	SUZMGYWBCJAFQR-OGBYROOVSA-N	899.327	10.169	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccc(CC)cc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2	2188822	UXKOJQZMWZKOFG-RUZDIDTESA-N	529.706	6.307	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3Br)nnc2-c2ccc(Cl)cc2)cc1	2248525	QUZAJNOISLFJDN-MZJWZYIUSA-N	540.874	5.901	50	50	KKGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2543834	YQUOWEZMTITLST-VWJSQJICSA-N	550.398	5.255	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2OC)cc1	4258978	XJRJZFDCPHJKKH-UNIYSIPVSA-N	525.001	5.664	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C)c(Br)cc3C(C)C)cc2OC)cc1	4261288	HCEJCNBOEHPCNT-FJEPWZHXSA-N	569.452	5.646	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc4ccccc34)cc2)cc1	25504640	LMQIBOOLXROEFC-FMFFXOCNSA-N	523.589	5.118	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OCC	102284202	JKIJZMCUCHNRSE-TURZUDJPSA-N	510.517	6.115	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	102290579	LEEIRAYLFDDJIJ-JJNGWGCYSA-N	585.627	9.380	50	50	KKGA	
CCOc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl	409251009	SMQJOWQADAZNNT-BYINCCNUSA-N	574.302	7.518	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl	2103672	GWZVXPJUMQJLSH-QLXKLKPCSA-N	531.399	6.600	50	50	KKGA	
COc1ccc(/C=N/NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1CSc1nc(C(F)(F)F)cc(-c2ccccc2)c1C#N	8456183	MJWDMAULTMDSRQ-LBDJQVKISA-N	586.639	7.194	50	50	KKGA	
COc1cc(OC)c2c(-c3ccc(Cl)cc3)c[nH]c2c1C(=O)NNC(=O)c1c(OC)cc(OC)c2c(-c3ccc(Cl)cc3)c[nH]c12	150605543	VBILODCXAJTPGG-UHFFFAOYSA-N	659.526	7.399	50	50	KKGA	in-vitro
O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1)c1ccc(Cl)cc1Cl	239025292	BIWHUKNORLSMJV-DNLMCPORSA-N	588.079	5.495	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)cc1OC	2531610	APKLEZKVDDXRKV-KCSSXMTESA-N	589.442	6.028	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1	2531944	SJIRSLYXONFXMR-UXHLAJHPSA-N	592.471	5.541	50	50	KKGA	
Cn1c2ccccc2c2cc([C@H]3C(C#N)=C(N)N(c4cc(Cl)cc(Cl)c4)C4=C3C(=O)CCC4)ccc21	2754283	QJXMTMVIEFBXMG-MHZLTWQESA-N	513.428	6.943	50	50	KKGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)c1	4282728	NSMKHLVRIFUREN-FABQOPTDSA-N	611.079	6.423	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)cc1	102284360	XENVALJDWVQVRJ-ZTKZIYFRSA-N	531.491	7.048	50	50	KKGA	
CCN(CC)C(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc(Cl)cc1)N2	229922790	WEZPTBQVLURKIX-KNQFCDCNSA-N	570.542	7.769	50	50	KKGA	
O=C(O[C@H](CCCl)C(=O)c1ccc(F)cc1)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1	239412395	SQLDJEWGBKYRDB-HHPVDLARSA-N	548.010	5.936	50	50	KKGA	
COc1ccc(C(F)(F)F)cc1NC(=O)/C(C#N)=C/c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1Cl	1875389477	QDBKSBPGDOVGKL-MDWZMJQESA-N	528.840	6.426	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2531400	DZTOQBDMPWEZJC-VTNSRFBWSA-N	549.410	6.564	50	50	KKGA	
Br[C@H]1CC[C@H](Br)[C@H](Br)CC[C@H](Br)[C@H](Br)CC[C@@H]1Br	49776250	DEIGXXQKDWULML-WUFAPUTGSA-N	641.700	6.922	50	50	KKGA	biogenic,in-vitro
COc1c(C)cc(P([C]2[CH][CH][CH][C]2[C@@H](C)P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c2cc(C)c(OC)c(C)c2)cc1C	100167700	FYSDXLYLBNYVKM-MGBGTMOVSA-N	633.773	8.858	50	50	KKGA	
O=C([C@H](Br)[C@H](Br)c1ccccc1)[C@@H](Br)[C@@H](Br)c1ccccc1	100180004	YQZQHNNMRZCOOF-GEEKYZPCSA-N	553.914	6.355	50	50	KKGA	
CSC(SC)=C(NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100734359	DNDNMLOYAQSXRY-UHFFFAOYSA-O	500.649	6.263	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1cccc(C)c1	102280457	IQKGOZPTXHBVKR-MDAYZVFASA-N	599.654	9.688	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	102282162	DWXYNTHEMSGPQF-CSBVJMGMSA-N	521.784	5.792	50	50	KKGA	
CCCCCCCOc1ccc(/C(CCC)=N/NC(=O)[C@@H]2CC2(c2ccccc2)c2ccccc2)c(O)c1	102909657	RSQZWZUERVHSLN-QMKZJWQWSA-N	512.694	7.368	50	50	KKGA	
COc1cc(Br)cc(/C=N/NC(=O)[C@H](C)Sc2nnc(CNc3cccc4ccccc34)n2-c2ccccc2)c1O	150391749	DASCNZCSDSIPAA-XHWYIDKJSA-N	631.556	6.140	50	50	KKGA	
C=C(C)[C@@H](O)C[C@H]1CC[C@H](C)[C@@](C)(CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC(C)(C)C)C1=C	169832087	ZOHDORJKWHVAIA-WZRVZZRKSA-N	604.948	7.989	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Br)CC)CC[C@]4(C)[C@@H]3CC[C@]12C	253502736	UKWGOBGGUGJZAH-MHRRWGKLSA-N	551.719	10.118	50	50	KKGA	biogenic
COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(CSCc4ccco4)c3)c3ccccc3n2)cc1	2091044	NULUNCUEKBDNEE-KCSSXMTESA-N	537.641	6.709	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2cc3ccccc3cc2O)cc1OC	2553688	VAOFWVNTRFUSPQ-KCSSXMTESA-N	520.541	5.699	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1	4209334	KLNHFXQDNHXJHF-DNUWAACNSA-N	561.421	6.546	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1	4261009	TZPLMKHUOUVYQV-CSBVJMGMSA-N	521.784	5.792	50	50	KKGA	
O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4282219	OIWQCOCARYSYPP-VFLNYLIXSA-N	526.401	5.307	50	50	KKGA	
O=C(CCCN1CCC2(CC1)C(=O)N(CCc1ccc(N=C=S)cc1)CN2c1ccccc1)c1ccc(F)cc1	4475312	UWMHXIDTSXFMCR-UHFFFAOYSA-N	556.707	5.907	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1	4527547	JVTINZUKYMHZDP-WEMUVCOSSA-N	533.657	6.242	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OCC)c1	102280477	RLVZJXWXNXZZOT-FDEZRRJOSA-N	580.810	9.025	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)c(OCC)c1	102281458	FAJBGVDBEQLSJD-INKHBPHZSA-N	538.729	7.854	50	50	KKGA	
C[C@@H]([C]1[CH][CH][CH][C]1P(c1cccc2ccccc12)c1cccc2ccccc12)P(C(C)(C)C)C(C)(C)C	103614758	YGCFHSWSYROCRG-VWLOTQADSA-N	521.645	9.626	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1	2531749	AWIVJESCHORJEO-NEZLHVBRSA-N	590.268	5.747	50	50	KKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1	4210938	KULNNYLIBGPDTG-WKULSOCRSA-N	507.011	6.426	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4355687	HCJPSWLFLXTURM-MMAAGENUSA-N	653.518	8.016	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/c1cccc(Br)c1	4528024	MUCLJHSYZMLDSH-LGJNPRDNSA-N	672.102	6.307	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(Cl)cc2)N1	8387072	RAWOZWQKPOXLOU-RUZDIDTESA-N	520.079	6.661	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cn1)C(N)=C(C#N)[C@H]2c1ccc(Cl)cc1Cl	8405784	NYQYWBYEYCOSEO-HXUWFJFHSA-N	518.242	6.092	50	50	KKGA	
COc1ccc(-c2nn(Cc3ccccc3)cc2/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)cc1	20249735	WTVJUKKJMOETQD-DEDYPNTBSA-N	503.389	6.459	50	50	KKGA	
O=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)NN=Cc1ccccc1OCc1cccc(Br)c1	245254057	ZVMHFSDIGISCIN-UHFFFAOYSA-N	627.568	6.463	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Br)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	253531105	RHVUWCOPIAXOFJ-KCKCVGBESA-N	565.746	10.076	50	50	KKGA	biogenic
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3cc(Cl)ccc3Cl)ccc2[C@@H]1c1ccc(F)c(F)c1	1857798722	GTYJMMPMRSVNPN-NRFANRHFSA-N	509.317	5.257	50	50	KKGA	
CCOC(=O)c1ccc(-c2ccc([C@@H]3C(C#N)=C(N)N(c4ccc(Cl)cc4)C4=C3C(=O)CC(C)(C)C4)o2)cc1	2090155	LCEHSRFNNSWHBS-MHZLTWQESA-N	542.035	6.718	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)n2-c2ccc(C)cc2)cc1	2343095	BKELJRYATVBPLA-FMFFXOCNSA-N	547.684	6.373	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2OCC)cc1	2531441	XUBLVNQKDAXEFS-JVWAILMASA-N	511.372	5.230	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543159	JHHFXLDCMQBDHB-ZKJHFGPLSA-N	532.336	5.047	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccc(C)cc1	2553290	BKHXJOCLGWFEJD-KCSSXMTESA-N	528.992	6.219	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1	2761855	GVCPCCHAYLMYSC-VBEVILIGSA-N	536.626	7.043	50	50	KKGA	
Cn1c2ccccc2c2cc([C@H]3C(C#N)=C(N)N(c4cc(Cl)cc(Cl)c4)C4=C3C(=O)CC(C)(C)C4)ccc21	2762875	YLGBZFAFLDYCMI-NDEPHWFRSA-N	541.482	7.579	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4210010	RDDWZPVJWBBWIJ-KCSSXMTESA-N	541.028	6.970	50	50	KKGA	
O=C(Oc1cccc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1)c1ccc(Cl)cc1Cl	4283285	OPCZXTKSDSLUPN-MHDJOFBISA-N	604.273	7.454	50	50	KKGA	
CCCCCOc1ccc(/C=N/NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)cc1	4528109	QTFRJTYWPZAKTK-UXHLAJHPSA-N	679.340	7.113	50	50	KKGA	
CCOC(=O)c1c(NC(=S)NNC(=O)CSCc2ccc(C)cc2)sc(C)c1-c1ccccc1	20168132	MOLGPWBPFRYTOV-UHFFFAOYSA-N	513.710	5.460	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)c(OC)c3)nnc2-c2ccccc2)cc1	100851955	MQPYQNOJMVDSNG-KEIPNQJHSA-N	593.709	6.163	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	169745817	FFXHNCNNHASXCT-RFMFGJHUSA-N	988.212	11.054	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	196574045	HRYAQLIYKSXPET-RFMFGJHUSA-N	988.212	11.054	50	50	KKGA	in-vitro
CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2	225147603	WZBLEGNQVBQJFL-ADNQPUJWSA-N	581.094	7.024	50	50	KKGA	
Cc1cc(Br)ccc1N1C(N)=C(C#N)[C@H](c2ccc3c(c2)OCO3)C2=C1CC(C)(C)CC2=O	707308	GFZIMCWMXUYCFU-QHCPKHFHSA-N	506.400	5.427	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3Cl)cc2)cc1	2391576	VJMYLBXVJHLIHD-RWPZCVJISA-N	514.365	5.090	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cc4ccccc4cc3O)cc2OC)cc1	2520083	OROGENWGRPQZHO-ZCTHSVRISA-N	512.562	5.716	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)cc1	2529684	CCZFDLLHFVEEIR-RWPZCVJISA-N	501.366	5.774	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530519	HJOUTDDZWMLJGN-KBVAKVRCSA-N	598.464	5.786	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2cccc3ccccc23)cc1	2531773	QSYBZXKTMBUXMO-FMFFXOCNSA-N	518.569	6.140	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	2597685	MHXIRDLZXQPDES-FDAWAROLSA-N	514.965	5.667	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)Nc1ccc(Br)cc1)=C(C#N)[C@H]2c1ccc(Cl)cc1	2816325	FRCNZRTUFRDNML-HSZRJFAPSA-N	556.913	6.540	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccn(Cc2ccccc2F)n1	4229774	CYVFKSSEMKCFQR-FJEPWZHXSA-N	532.984	5.922	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232121	LYWFGPIGVPPWNI-ALQBTCKLSA-N	618.498	6.931	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232217	BDAMNNRJJMYIKG-HPNXWYHWSA-N	654.100	6.343	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)cc1	4330710	HMOXXXYIPZKAPE-SSVJFZKPSA-N	501.366	5.529	50	50	KKGA	
Cl[C@H]1C2c3cc4c(cc3C(c3cc5c(cc32)C2c3ccccc3C5c3ccccc32)[C@H]1Cl)C1c2ccccc2C4c2ccccc21	101016302	UPHBAKQVOOQWIU-RMOZRXEOSA-N	627.614	10.467	50	50	KKGA	
CC(C)(C)OC(=O)N1CCC([C@@H](CI)n2c(-c3ccccc3)nc3ccccc32)CC1	214491979	NJNGMWBOBPIDIN-JOCHJYFZSA-N	531.438	6.327	50	50	KKGA	
COc1ccc(O/C=C\[C@@]23O[C@@H](C[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@](C)(Sc2ccccc2)[C@@]3(O)C2=CCCO2)cc1	216540146	RHGHJQZRJCGBPL-XFJXROTDSA-N	582.835	7.106	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)ccc3F)n2-c2ccc(C)cc2)cc1	1815531	YYBQOYPNMOUNJG-CCVNUDIWSA-N	554.445	5.395	50	50	KKGA	
CSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2ccc(Cl)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2	2520950	FXWYQMYSAZQFEN-HXUWFJFHSA-N	504.508	7.026	50	50	KKGA	
CN(C)c1ccc(/C=N/NC(=O)CCn2c3ccccc3c3cc(I)ccc32)cc1	2945484	ICQVZWYSLLXHFR-WGOQTCKBSA-N	510.379	5.006	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccccc4)cc3)cc2OCC)cc1	4347169	ZEOQNYVLXUPZRX-PPOKSSTKSA-N	552.627	6.436	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1OCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	4365781	XDPIWVWLURDJTH-IZYHBKOJSA-N	603.889	8.362	50	50	KKGA	
O=C(CCCC(=O)N/N=C/c1ccccc1OCc1ccccc1)N/N=C/c1ccccc1OCc1ccccc1	4527641	YTKFYSDCWQNOJD-RSVUCGLWSA-N	548.643	5.615	50	50	KKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/c3cc(Br)ccc3O)nc3ccccc32)cc1	13205776	OGCAUEPCLFWMHF-LGJNPRDNSA-N	509.429	5.104	50	50	KKGA	
COCOC/C(C)=C/CCC1(CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CCC3=CCC[C@@]4(C)[C@@H]3[C@H]4C2=O)SCCCS1	169831273	AGFLJBBBKSOOIB-BNGIPLOESA-N	623.054	9.412	50	50	KKGA	
C[Si](C)(O[Si](C)(C)c1ccc(C(=O)Nc2ccccc2Cl)cc1)c1ccc(C(=O)Nc2ccccc2Cl)cc1	195798056	PHZGFGBMLYGUKY-UHFFFAOYSA-N	593.659	7.039	50	50	KKGA	
Cc1cccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@H]5Br)[C@@H]4C3=O)cc2)c1	239030859	CLJSKGHGSRSCIZ-MUJBESKKSA-N	505.206	5.070	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1	2531512	DKOVFCINKXDBDI-QNKGDIEWSA-N	563.635	5.932	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)sc2c1CC[C@@H](C)C2	4259439	MTHXEYGHBUVRJD-IDWNRNCESA-N	624.140	6.226	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	4282592	WSTCMJMAVBTDEI-AXVACJNXSA-N	528.992	6.056	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1	4302919	UEWAVSWGWVTOAN-HVAQTUQNSA-N	531.834	5.998	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2I)cc1)c1ccccc1Br	4327450	HVZVFEWMQBXZEG-ZMOGYAJESA-N	549.162	5.037	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4347434	ASFAWJBYUHLORI-SHIMZJCRSA-N	579.052	7.209	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4347469	CFODEYDQIWJQEX-PSEUUSMASA-N	627.480	7.503	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCC(=O)N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1	4527797	NRXCLGMXELFWSE-BVDGQYGUSA-N	608.695	5.633	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC	4527859	PVNMFGGITXLTSX-DPCVLPDWSA-N	596.320	5.170	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(SCc3ccc(Cl)cc3)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	9088374	CIVPRPDVOIRBDN-DEOSSOPVSA-N	525.070	6.364	50	50	KKGA	
CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cc(Br)cc(Br)c2OC(=O)c2ccco2)cc1	150357878	XVQGACDUNNVYQE-FSAKPIMFSA-N	680.353	6.011	50	50	KKGA	
COc1ccc(CO[C@H]2C(=O)[C@H](C)[C@@H]([C@](O)(COC(C)C)[C@H](OCc3ccc(OC)cc3)[C@@H](C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O)CC[C@H]2C3(C)C)cc1	169833856	YKGCDWVRMQREAQ-NOAJMMITSA-N	787.120	7.494	50	50	KKGA	
CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc(Cl)cc1)N2	229922786	WEZPTBQVLURKIX-GSQIWVKLSA-N	570.542	7.769	50	50	KKGA	
CCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccc(F)c(F)c2)cc1Cl	1775977144	WLWFOIGSKDVSED-JOCHJYFZSA-N	517.315	6.108	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	2529606	JHGJYJGVQQGRJY-FDAWAROLSA-N	500.982	6.027	50	50	KKGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4209882	KBEOXUXFZHHBTN-LGJNPRDNSA-N	509.927	5.211	50	50	KKGA	
CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NNC(=O)CSCc1ccc(C)cc1	20168662	BPMQUZUAFLNMON-UHFFFAOYSA-N	513.710	5.075	50	50	KKGA	
Cc1cc(=O)oc2c(C)c(OC(=O)[C@H](C)NC(=O)OCc3ccccc3)c(C[C@H](Br)CBr)cc12	100703363	JNBJRIMLKDJQLH-LPHOPBHVSA-N	595.284	5.331	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)nnc2-c2ccccc2)cc1	101514901	OUHVWCGFMGNUIO-QNKGDIEWSA-N	563.683	6.154	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2cc3n(n2)[C@@H](C(F)(F)C(F)(F)F)C[C@@H](c2ccc(F)cc2)N3)cc1COc1ccc(F)cc1	150393614	FEPVRPKMJGLMDC-ORLUHFIBSA-N	635.540	6.808	50	50	KKGA	
COc1cc(OC)c(-c2c(OC)cc(OC)cc2P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c(P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1	169677051	IDNKFBDRZBLTFQ-UHFFFAOYSA-N	754.888	9.372	50	50	KKGA	
Br[C@H]1C[C@]23CSC[C@@]2(C[C@H](Br)[C@H](Br)C3)C[C@H]1Br	254815612	AQSPUIQUKLGURA-QLARDWTMSA-N	511.943	5.348	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H]1[C@H]2CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	257347627	NHRPBEHSGBYFQF-NNNGFYNOSA-N	529.801	8.197	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc4ccccc34)n2-c2ccccc2)cc1OC	2308119	LWKAFFUELDNUJQ-UXHLAJHPSA-N	523.618	5.347	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543276	MUWVPYKUWVCYST-KVAAJVFYSA-N	597.882	7.608	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1Br)c1ccccc1Cl	2553162	CIBLNXPYLZBILQ-BRJLIKDPSA-N	536.607	5.848	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc1	4261355	UFPFOWIMKIPZOS-DCUOKNQTSA-N	611.452	5.409	50	50	KKGA	
O=C(CCCCC(=O)N/N=C/c1ccccc1OCc1ccccc1)N/N=C/c1ccccc1OCc1ccccc1	4527833	HQBUKVIMRJXAKP-VJTPSNAYSA-N	562.670	6.005	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)c1ccccc1)=C(C#N)[C@H]2c1ccc(Br)cc1	8934269	HYHKSQJRBXFCSN-HSZRJFAPSA-N	507.453	6.130	50	50	KKGA	
O=S(=O)(O)[C@@H](c1ccccc1)[C@H](n1nnnc1-c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100725691	DESQZLHOVRXFSD-CQTOTRCISA-O	591.653	5.462	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1	102279874	CGCNHCJQHDCXMJ-KBVAKVRCSA-N	550.483	5.928	50	50	KKGA	
COCc1cc(C)nc2sc(C(=O)N/N=C/c3c(C[C@H]4CC(c5ccc(OC)cc5)=NO4)c(OC)c4c(c3OC)OCO4)c(-n3cccc3)c12	150411787	OYCSGRGQZBPCGK-BWTVWDNQSA-N	697.770	5.796	50	50	KKGA	
CC(C)(C)[Si](OC1CCN(Cc2ccc(Br)cc2)CC1)(c1ccccc1)c1ccccc1	230553825	ROOJTTKMYJEPJC-UHFFFAOYSA-N	508.576	5.990	50	50	KKGA	
COC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccc(Br)cc3)C3=C2CCCC3=O)sc2c1CCCC2	714752	MDIFXAOMLRSRLG-OAQYLSRUSA-N	538.467	5.481	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(Cl)cccc3Cl)n2-c2ccc(Cl)cc2)cc1	1807329	XOEOMJZJNGLZGB-XODNFHPESA-N	546.867	6.146	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3C(F)(F)F)nnc2-c2ccc(C)cc2)cc1	2273071	ZYDVGJVAZAWSPB-FJEPWZHXSA-N	525.556	5.513	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2530652	JVMLEMSNSVAIFS-LUOAPIJWSA-N	556.627	6.158	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	2532077	KOACBAAKVUTNLE-IBBHUPRXSA-N	520.372	5.246	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)cc1OC	2544413	XSEMPLHKNREDDO-ROPCREHHSA-N	580.424	5.263	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2OCC)cc1	4232206	LLCUMHWATLUBSG-PPOKSSTKSA-N	615.708	5.966	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	102282605	HGWWGHUMRWRKNI-VFCFBJKWSA-N	501.465	7.039	50	50	KKGA	
COc1ccc(NS(=O)(=O)c2ccc(N/C=C(/C#N)c3nc(-c4cccc(Br)c4)cs3)cc2)nn1	108203674	AEMLVGSXPNBJDS-SSZFMOIBSA-N	569.466	5.149	50	50	KKGA	
COc1ccc(N(CC(=O)N/N=C/c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)S(=O)(=O)c2ccccc2)cc1OC	150367446	JCTIAGCWZSUGNO-XJECJHNESA-N	737.456	6.706	50	50	KKGA	
O=C(O[C@H](CCCl)C(=O)c1ccc(F)cc1)c1cc(-c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)nc2ccc(Br)cc12	150621179	SBHKIKZONLPRAK-MLQLLONOSA-N	689.965	7.376	50	50	KKGA	
CC(C)[C@@H]1CSC(=S)N1C(=O)C[C@@H](O)C[C@H](COCOCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C	169834441	NJYDOJDSGSCLJO-HBMCJLEFSA-N	551.964	5.732	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](N3C=C[C@H](NC(=O)c4ccccc4)N(C)C3=O)[C@H](OC)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	197366609	LCLFYBGFFZSQOB-HNYMXLHISA-N	794.034	7.780	50	50	KKGA	
O=C(N/N=C/[C@@H]1C[C@H]2C[C@H]1[C@](F)(C(F)(F)F)C2(F)F)c1ccc(Oc2ccc(C(=O)N/N=C/[C@@H]3C[C@H]4C[C@H]3[C@](F)(C(F)(F)F)C4(F)F)cc2)cc1	245253942	UPUXRHBPMMZVJF-DUIDBAHCSA-N	742.561	8.034	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2566867	USSHWNMSVIEKEI-WKULSOCRSA-N	537.797	6.004	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2)cc1	4230007	GTBFSFRWPLJHMK-SGSZUZCFSA-N	552.627	6.191	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)cc2)cc1	4258969	FBXPDYWALAGVCZ-KCSSXMTESA-N	554.990	5.209	50	50	KKGA	
CCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C(\C#N)c3ccc(Cl)cc3)cc2OC)cc1OC	4289805	BNHFWNDKTYWKAK-CIWDHGNMSA-N	532.036	7.609	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1	4295687	AGSVTXUVWHEMLJ-MUFRIFMGSA-N	559.844	6.030	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@H](C)C4)cc2OC)cc1	4347451	SEIWHIZDZTWVPT-PELXQUCJSA-N	621.712	5.155	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	4366143	FZRMWDBTCHJAEN-AXVACJNXSA-N	573.443	6.165	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cc(Br)ccc2OCc2ccccc2)cc1	4527734	JQNNETWPIAKOIW-VTNSRFBWSA-N	638.312	6.782	50	50	KKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)nc3ccccc32)cc1	5359118	ZMDQORJZNNPHRJ-KKMKTNMSSA-N	588.325	5.866	50	50	KKGA	
O=C(CCCCCCCCC(=O)N/N=C/c1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(Cl)c(Cl)c1	8642355	UCNHLOOXGVBIIX-CMNXJCJSSA-N	544.310	7.021	50	50	KKGA	
CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21	59031748	CXNIUSPIQKWYAI-UHFFFAOYSA-N	578.632	7.635	50	50	KKGA	in-vitro
FC(F)(F)c1cc(P([C]2[CH][CH][CH][CH]2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1	100032599	KHOFHTMVWHSKON-UHFFFAOYSA-N	521.261	7.557	50	50	KKGA	
O=C(Oc1c(Br)cc(Br)cc1/C=N/NC(=O)[C@H]1COc2ccccc2O1)c1cccc(Br)c1	150352785	LGFOZWWEIMPPMK-SBKPSYLISA-N	639.094	5.483	50	50	KKGA	
COCO[C@H]1C(=O)[C@H](O)C[C@@H]([C@]2(OCc3ccccc3)CO[C@@H](c3ccccc3)O[C@H]2CCO[Si](C)(C)C(C)(C)C)C=C2CC[C@H]1C2(C)C	1501069196	CYIHVNULJUKQHV-LRIWKTPWSA-N	694.982	7.770	50	50	KKGA	
CCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)c(Cl)c4)ccc32)cc1OC	1775977921	YSPGATXRWPDCIL-RUZDIDTESA-N	525.388	6.228	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1	2343234	MVTHMGVBVBDCLY-AJBULDERSA-N	503.631	6.152	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521790	UJTULQYZRYBUGV-DPNNOFEESA-N	563.437	6.954	50	50	KKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	2521905	GHIWDODOFUOAHR-BIZUNTBRSA-N	570.074	6.066	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1	2529641	UCRHGEKORYFOQO-KPGMTVGESA-N	567.812	6.849	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	2532063	RXPFZHDOUYFBPS-PNQUVVCRSA-N	560.846	5.961	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)Cc1cccc2ccccc12	2553529	VSDSSAZNOLGJKL-STBIYBPSSA-N	501.380	5.823	50	50	KKGA	
O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1c(OCc2cccc(Br)c2)ccc2ccccc12	4210732	HFCFUYWDUBGBLL-IBBHUPRXSA-N	550.840	5.715	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1	4229850	MGUUYUMQSIDYAP-UGFWUYGJSA-N	519.388	5.621	50	50	KKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc1	4259412	AQONTGQYUXSQHB-ALQBTCKLSA-N	621.495	5.951	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1)c1cccc([N+](=O)[O-])c1	9067528	QPOYLZOHTACNSZ-WPWMEQJKSA-N	521.002	5.437	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C(\C)c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1	19825945	JLGOOYNAYYAFCY-MFKUBSTISA-N	518.868	5.570	50	50	KKGA	
N#C/C(=C\c1cn(Cc2ccc(Cl)cc2)nc1-c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl	20530198	XZEGEWAYKWMLDX-XDHOZWIPSA-N	507.808	7.104	50	50	KKGA	
CCCCc1ccc(C(=O)CSC2=C(C#N)[C@@H](c3cccs3)C(C(=O)Nc3ccccc3OC)=C(C)N2)cc1	98050529	OCTVXCFMRPRUQR-LJAQVGFWSA-N	557.741	7.050	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)[C@H]1c1ccc(Br)cc1	100541551	OESJGZPJWVXRSA-JOCHJYFZSA-N	536.278	6.657	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)cc2)ccc2ccccc12	102285224	SYYAGFWQAOLXNK-KJFHWCLQSA-N	558.763	8.999	50	50	KKGA	
Cc1ccc(NC(=O)N/N=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)cc1	150387208	WSFDJUOGXJFESN-BRJLIKDPSA-N	656.218	5.847	50	50	KKGA	
CCCCCCCCOc1ccc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)cc1	253470849	HAALVGXWFWEELP-QUPMIFSKSA-N	508.640	5.958	50	50	KKGA	
CC[C@H](C(C)C)[C@H](Br)[C@H](Br)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257358610	VIGXEFRKXGTJRB-FTSLDHEGSA-N	774.355	10.313	50	50	KKGA	
CC(C)[Si](OC/C=C(/CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)(C(C)C)C(C)C	1501069131	GDOOKMXAJRUDKI-QOEAQCQOSA-N	765.354	12.424	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Br)cc4)ccc32)ccc1OCc1ccccc1	1775965347	ZKGYUTGILLXSKZ-SSEXGKCCSA-N	597.465	6.864	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	2521718	ICJUVOKJHVFDPL-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	3117977	LFGVKYWNZAPQAR-QHCPKHFHSA-N	538.442	5.416	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/c1c[nH]c2ccccc12	4528106	OVEBGNHASYLWLL-CCVNUDIWSA-N	632.243	6.025	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)CSc1nc2ccccc2n1Cc1ccccc1Cl	5402973	TWKVFPOZNYXYPI-UVHMKAGCSA-N	543.874	5.752	50	50	KKGA	
O=C(NN[C@@H](c1ccccc1)c1ccc(Cl)cc1)C(=O)NN[C@@H](c1ccccc1)c1ccc(Cl)cc1	8892124	ZFDMFMBPUFDHAE-UIOOFZCWSA-N	519.432	5.114	50	50	KKGA	
COC(=O)/C(=C(/S)NC(=O)OCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101137046	VCHGNDSEPFSDAO-UHFFFAOYSA-O	528.590	5.179	50	50	KKGA	
O=C(CCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	150579559	WWHHMMCNDGYLKQ-DBMXBCQFSA-N	776.482	7.591	50	50	KKGA	
COc1ccccc1NCc1nnc(S[C@@H](C)C(=O)NN=C(C)c2ccc(F)cc2)n1-c1ccccc1	245239326	HUPKJNNYKSULDO-IBGZPJMESA-N	518.618	5.048	50	50	KKGA	
COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)N3CC[C@@]4(C)[C@@H](C3)[C@H]4Br)ccc2Cl)cc1	2325846830	RJTQJFLERWYPGN-AQHOXQCLSA-N	603.966	5.990	50	50	KKGA	
O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/C(Br)=C/c1ccccc1	2356913	XRXJDTNHFBYTLP-VXKXJMSPSA-N	505.488	5.461	50	50	KKGA	
Cc1cc(=O)oc2c(C)c(OC(=O)CCNC(=O)OCc3ccccc3)c(C[C@@H](Br)CBr)cc12	2594500	NQATYEOVTLLZER-LJQANCHMSA-N	595.284	5.333	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccn(Cc3ccccc3F)n2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210538	NLMRARNBLFRWOJ-IBBHUPRXSA-N	563.010	5.930	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2)cc1	4259082	CTNKXQZANVCKKX-PPOKSSTKSA-N	552.627	6.193	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1	4261215	CHUJKDGWIZMJCE-KUVPHWQDSA-N	535.438	5.940	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1OC	4327384	GCBOHHSYJHEYBY-KVAAJVFYSA-N	674.331	6.927	50	50	KKGA	
N#C/C(C(=O)c1ccccc1)=C1\SC=C(NC(=O)CSc2nc3ccccc3o2)N1c1ccccc1	12375845	MIMPOPQTJVXLNR-LHLOQNFPSA-N	510.600	5.706	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	102288605	JVMKMOFNJWKRLQ-JJNGWGCYSA-N	524.721	8.757	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)[C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)c1	103611047	QQPXNTZLRXDQFC-GDLZYMKVSA-N	517.613	7.607	50	50	KKGA	
COc1c(C)cc(P([C]2[CH][CH][CH][C]2[C@H](C)P(c2ccccc2C)c2ccccc2C)c2cc(C)c(OC)c(C)c2)cc1C	103614770	YTMDTYBTPIDXRT-HKBQPEDESA-N	605.719	8.241	50	50	KKGA	
O=C(N/N=C/c1cc(I)cc(I)c1O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1	150358881	BYTVPEFURJDEBG-PQEHTIEUSA-N	663.253	5.079	50	50	KKGA	
CCCOc1ccc([C@H](O)[C@@H](CC[C@H](CN(CCCl)CCCl)[C@@H](O)c2ccc(OCCC)cc2)CN(CCCl)CCCl)cc1	226935170	VOTQFRADSFRZND-DDOVKQMLSA-N	694.612	7.603	50	50	KKGA	
CCCCCCCC[C@H](Br)[C@H](Br)CCCCCCCC(=O)OC[C@@H](O)CO	1501017425	XXBCOZLVGAZRSV-SLFFLAALSA-N	516.355	5.891	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	2188841	UPSAYCWEGKGGAU-SANMLTNESA-N	558.704	5.855	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@H](C)Oc1cccc2ccccc12	2532227	SZCJEGBKYOOJIY-WMMCOQJOSA-N	531.406	6.048	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)Nc1ccc(Br)cc1	2543173	BRAQQMKVLAZVSD-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
O=C(N/N=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	2762593	ZMGNMXBFGQGELJ-VWJSQJICSA-N	550.829	7.798	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4282104	ATSXGVHERLDUGJ-JEPNHJGPSA-N	591.023	6.054	50	50	KKGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)cc1	4326848	MVYBGKHYQUDDOK-DPNNOFEESA-N	544.007	5.381	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1	4391371	MPYDZJYHAFIQEU-XMMPIXPASA-N	567.440	5.888	50	50	KKGA	
CCSc1sc(CC)cc1[C@H]1C(C#N)=C(N)N(c2ccccc2[N+](=O)[O-])C2=C1C(=O)CC(C)(C)C2	27550639	MDGVFPLBBADYQZ-QFIPXVFZSA-N	508.669	6.272	50	50	KKGA	
Clc1ccccc1-c1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(N2CCCCC2)o1	97949800	TVVFZOIBHKTJGL-UHFFFAOYSA-N	524.024	6.605	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1OCc1ccc(Cl)cc1	102316283	WPZLGGORJWYUCC-DPNNOFEESA-N	524.983	6.675	50	50	KKGA	
CCCC(C)(C)OOC(C)(C)C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	253502605	MQGVLLQFFLTSOQ-JVNIOJHZSA-N	558.800	7.572	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Cl)CC)CC[C@]4(C)[C@H]3CC[C@]12C	409414187	QPRLUWUASKOVRZ-YYQBDJRJSA-N	507.268	9.962	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(Br)c3)nnc2-c2ccc(Cl)cc2)cc1	2360809	STNHUHOQMRXJGJ-MZJWZYIUSA-N	540.874	5.901	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2531267	MVMQYONMMKYVFS-IPBVOBEMSA-N	555.201	5.617	50	50	KKGA	
O=C(Cc1ccc(Cl)cc1)NNC(=S)NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	2777049	IOICJQYJHSFVQI-UHFFFAOYSA-N	509.418	5.087	50	50	KKGA	
C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4210142	CPQRBGIEOATTLI-FYDYWCEBSA-N	523.954	5.600	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	4302496	NGGUDCULYDZKLL-ZBNAGYFTSA-N	522.988	6.783	50	50	KKGA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21	96032820	DYDABARMVFMPOO-KOYPUJPDSA-N	520.784	5.673	50	50	KKGA	in-vitro
COc1cc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1OC(=O)c1ccccc1Br	150352807	IYUOZQHZQDXHOP-BJOHUXPJSA-N	642.462	5.327	50	50	KKGA	
C/C=C/CCCCC[C@@H]1C[C@@H](I)[C@@H]2O[C@H](OC)C[C@@H]2[C@H]1C[C@H]1OC(C)(C)O[C@@H]1CC/C=C/C	216535054	OELJSXHOAXWPFZ-HINSAYGISA-N	574.584	7.597	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](P(=O)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	1857795470	ZPGUJJXRYOPTEY-FKAXITCUSA-N	572.858	10.490	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1cc2ccccc2cc1O	2530567	FVWYBFHXZYZJQP-KPGMTVGESA-N	529.379	6.989	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)c1	2542914	FTTMFQMQJAPQPZ-WCMJOSRZSA-N	544.405	5.010	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CC(C)(C)C3)cc1CSc1ccccn1	8456099	FXQXFDOBVJFZOY-MUUNZHRXSA-N	602.116	6.885	50	50	KKGA	
COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F	14191684	HQFNFOOGGLSBBT-AWNIVKPZSA-N	596.431	6.728	50	50	KKGA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)NNC(=S)Nc1ccc(S(=O)(=O)O)cc1	101022824	GBAXVSGWKXOBJZ-UHFFFAOYSA-N	513.770	6.512	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCC)cc1	102281878	ZAUXILXCUQETCU-YQCHCMBFSA-N	601.626	8.998	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)c(OC)c2)ccc2ccccc12	102287512	GIJWNDXNPJBJMR-GOJREDGKSA-N	589.733	6.563	50	50	KKGA	
c1ccc([P+](Cc2cc3ccccc3cc2C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	169656507	MEFYJQKCDGJQAJ-UHFFFAOYSA-N	678.796	9.828	50	50	KKGA	
CC(=O)OCC[C@@H](O[Si](C)(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	253595577	GGZXTESJUAHJGE-GMIFWEBPSA-N	502.768	6.591	50	50	KKGA	
COCO[C@H]1C(=O)[C@@H](C)[C@@H]([C@@]2([C@@H](OCc3ccc(OC)cc3)[C@@H](C)O)COC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)CC[C@H]1C2(C)C	257356247	HAKLHXVTTQDZRE-ILYMYWQCSA-N	709.006	6.255	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2cccc(Br)c2)nnc1-c1ccc(Br)cc1	2239369	PIAAFAWIRKMBRW-BHGWPJFGSA-N	549.292	5.289	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1	2542840	QAWQTCNANPNGEF-VTNSRFBWSA-N	576.392	5.521	50	50	KKGA	
O=C(N/N=C/c1cccc(Oc2ccccc2)c1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4260634	RXFVLMGUJVEKIS-UXHLAJHPSA-N	557.404	5.583	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(C)c(C)c3)cc2OC)cc1	4282371	UKAFDMHAQXBJBX-UXHLAJHPSA-N	504.583	5.239	50	50	KKGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CCn1c2ccc(Cl)cc2c2cc(Cl)ccc21	16671664	BMWFKNNINHUIOP-CCVNUDIWSA-N	500.382	5.668	50	50	KKGA	
N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2[nH]1	100893550	GXTBJJZMOIXQBO-FCDQGJHFSA-N	534.645	5.654	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(C)cc2)ccc2ccccc12	102280435	CXMVDBZIEGIICG-DMFHDPHMSA-N	570.818	10.079	50	50	KKGA	
CSC(SC)(SC)[C@](O)(c1ccoc1)[C@H](OCc1ccccc1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1	169834254	ROYBSMWNHVFYNG-CUVPNIRJSA-N	759.144	8.957	50	50	KKGA	
COc1ccc(COCC[C@@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2OC(=O)c2ccccc2)cc1	169835252	CGUPLEOMUXBHDQ-RIACCQAKSA-N	512.719	6.197	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc32)ccc1OCc1ccccc1	1775975106	DRDXBRGAMPVPHJ-WJOKGBTCSA-N	568.651	5.959	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl	2542835	PLTWISDBYMUEPA-VTNSRFBWSA-N	576.392	5.521	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4282690	MKXTVYPGQPXLBH-ZAHZQSQGSA-N	518.588	7.143	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)[C@H](O)c2ccccc2)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	4330101	NWFXNLQYVOHTEV-FFWFIYGGSA-N	563.393	5.616	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Oc3ccccc3)Oc3ccccc3)cc2OC)cc1	4354766	RJAVDYJXJSFLSW-STKMKYKTSA-N	554.599	5.637	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1)c1ccc(Cl)cc1Cl	100612538	XJOLTMCSUJATMS-MUFRIFMGSA-N	544.895	6.835	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	102316056	JRBWNXHBHSOPPS-YQCHCMBFSA-N	518.721	8.610	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)NC3=C(C#N)C4(CCCCC4)Cc4ccccc43)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1	150411591	AAVRHECNZBXNNP-UHFFFAOYSA-N	682.890	8.316	50	50	KKGA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCc1ccc(P(c2ccccc2)c2ccccc2)cc1	169731051	UPXCRVHPPXSSDG-UHFFFAOYSA-N	708.392	9.387	50	50	KKGA	
CCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)CCC(C)=O	170009638	NVXCQIGISGANFA-YZMREBHCSA-N	524.752	5.250	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)ccc1OCc1ccccc1	1775975451	BCEZSULRSBCZIA-HKBQPEDESA-N	623.130	8.278	50	50	KKGA	
CC(C)(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1	2338519	JDBMWGISLPUCAA-STBIYBPSSA-N	504.059	6.128	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4230286	BPAJVUDVDVBSLB-HKNZDXAQSA-N	543.417	6.139	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231971	MTICGYFNNAAHCD-FDAWAROLSA-N	590.082	6.339	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2C)cc1	4282541	AJYSCBSUGMEUIV-QNSQCGTLSA-N	545.433	6.438	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4cc5ccccc5o4)cc3)sc2c1	25584055	TYIPAHIDWBAAHW-CCVNUDIWSA-N	504.951	6.293	50	50	KKGA	
N#C/C(=C1\N[C@@](c2ccccc2)(C(F)(F)F)[C@@H](C(=O)c2ccc(Br)s2)S1)c1ccccn1	229742656	ASDUWEGXRQTMRO-BBZLRPCASA-N	536.398	6.143	50	50	KKGA	
C/C(=N\NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1O	1192396	YMJOIKIBUNKNIU-JBASAIQMSA-N	513.619	5.250	50	50	KKGA	
COc1cc(C(=O)N(NC(=O)C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c2ccccc2)cc(OC)c1OC	1227195	JPXSDMCBPZBRFB-UHFFFAOYSA-N	581.452	5.633	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	2553118	BRIABVAVPGHUOE-ZCTHSVRISA-N	564.063	5.882	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(C)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	3095170	GTXUWNHXAWRLON-CCVNUDIWSA-N	508.983	5.620	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4282564	WRIWZELACLNCDP-ABRFOCBTSA-N	572.253	5.748	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	4366333	RQXBBEIWOLRKJD-QCLOQBNLSA-N	543.417	6.253	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(Cl)cc2)N1	8892334	VHYWRWBHSFTZHI-DEOSSOPVSA-N	506.052	6.352	50	50	KKGA	
CC1(C)O[C@H]2O[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@](/C=C/[C@@]34CC[C@@H](CC3=O)C4(C)C)(OCc3ccccc3)[C@H]2O1	216533958	DPYKNPRIWCTNKB-MHFWRZFASA-N	570.843	7.182	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](Br)[C@H](Br)C[C@]4(C)[C@H]3CC[C@@]12C	257348944	KFRQNXHOVDCRIV-LJSWJGITSA-N	530.473	9.245	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C)cc4)ccc32)ccc1OCc1ccccc1	1775965121	DUBIKEHSGMZDIO-WJOKGBTCSA-N	532.596	6.410	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1	2519926	KKEVWLWFXWLTTN-QXUDOOCXSA-N	556.626	5.497	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532322	XTXPTKLUERPAFJ-KCSSXMTESA-N	508.961	6.395	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1	2544071	MMOTXWMGPBEJOC-HNSNBQBZSA-N	587.470	6.718	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Br)cc3)cc2OCC)cc1	2544342	HVIKEKQFYRWCCC-JVWAILMASA-N	511.372	5.230	50	50	KKGA	
C(=N/c1ccc(SSc2ccc(/N=C/c3ccc4c(c3)OCO4)cc2)cc1)\c1ccc2c(c1)OCO2	18021457	CZDOEWGRIZHLKU-CMNXJCJSSA-N	512.612	7.445	50	50	KKGA	
COc1ccc(/C=N\NC(=O)[C@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cc1COc1cccc(Cl)c1Cl	32573544	ZOCYOQCMSSJFGU-GPGIQANASA-N	525.476	7.132	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C\c3cc(I)cc(I)c3O)nnc2-c2ccc(C(C)(C)C)cc2)cc1	150406203	UKJRIOMCHFNXMP-BVMLUPFRSA-N	751.432	6.697	50	50	KKGA	
CCOc1ccc(C(=O)[C@@H](CC[C@H](CN(CCCl)CCCl)C(=O)c2ccc(OCC)cc2)CN(CCCl)CCCl)cc1	150462774	SXOQHFJIXJGCGJ-HNRBIFIRSA-N	662.526	7.121	50	50	KKGA	
COC(=O)c1cc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)oc1CCc1oc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1C(=O)OC	169830625	PZFBVTNILRAZCD-UHFFFAOYSA-N	815.124	8.384	50	50	KKGA	
CO[C@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCOCC[Si](C)(C)C	257358565	VDUCVBNNVITGTC-LUKCZKMGSA-N	618.960	7.248	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nnc(-c4ccc(C)cc4)n3-c3ccc(C)cc3)ccc21	1878544	IKHSOZNYWLFMRE-QXUDOOCXSA-N	558.711	6.921	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1	2531924	AFVWLRCCCGQABF-FDAWAROLSA-N	528.561	5.247	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)sc2c1CC[C@@H](C)C2	4261153	OMCONJZQBOIKTK-XICVZUFPSA-N	587.673	6.010	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(OC)cc1	4287520	MJSKVSQMUOMVOV-AJJFKZFHSA-N	568.626	5.810	50	50	KKGA	
C/C(=N\NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)c1ccc(NC(=O)C2CCC2)cc1	8456014	LBIINAAOHLVICO-WKULSOCRSA-N	500.382	6.058	50	50	KKGA	
C#CCN1C(=O)[C@@]2(C(C#N)=C(n3cccc3)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21	12402254	KIXOCNVZBDPMHD-JGCGQSQUSA-N	516.576	5.401	50	50	KKGA	
O=C(NNC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Oc2ccc(C(=O)NNC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1	150347391	HEAAVTDVHRAFTH-UHFFFAOYSA-N	768.695	7.030	50	50	KKGA	
O=C(O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2	229917243	JVOXJBSAUYYKES-RSEYPYQYSA-N	549.863	7.638	50	50	KKGA	
CC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253501138	AQAQAHBRFACMDO-VDJRLDPPSA-N	619.674	6.541	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccc(Br)cc1	2505892	SLZSSKVKHHXRQP-ZMOGYAJESA-N	502.162	5.195	50	50	KKGA	
COc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1OC	2531320	KQYORVLOXCBOSB-LGJNPRDNSA-N	517.763	5.103	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1	2531554	VELBIVAKTSPZLR-OGLMXYFKSA-N	509.400	5.920	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3cc(Br)ccc3OC(=O)c3ccccc3C)cc2)cc1	2543718	SAPSFYIYNGWKRX-KCSSXMTESA-N	557.444	6.628	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)cc2OC)cc1	4259283	LXJJDSUIXZKFOB-HNSNBQBZSA-N	621.712	5.299	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2F)C(C#N)=C(SCC(=O)NC2CCCCC2)N1	12250843	UQWYVYUFRXZJTH-SANMLTNESA-N	504.631	5.342	50	50	KKGA	
CCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)c(OC)c2)ccc2ccccc12	102288019	UASDOGJVECUCOK-NJZRLIGZSA-N	504.627	6.667	50	50	KKGA	
CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](F)C3)cnc2N)cc1F	584641398	JNRFXJPLJBKLSF-BUKVSMQUSA-N	519.709	6.816	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)nnc2-c2ccc(C)cc2)cc1	2356443	OYDUVMRXQLMRML-MZJWZYIUSA-N	537.001	5.055	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cc(Br)ccc1OCc1ccccc1	2388519	HXIFMGDGDSIPPH-OPEKNORGSA-N	583.074	6.023	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCc1ccc(Cl)cc1	2529715	YETXPQKKDRHVAQ-BIZUNTBRSA-N	578.090	6.191	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cc(C(C)C)ccc2C)cc1	2531591	GRGREPSULPTAAL-OKCVXOCRSA-N	553.453	6.028	50	50	KKGA	
O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc([N+](=O)[O-])ccc1OC(=O)Nc1ccc(Cl)c(Cl)c1	4005621	ULFQQOJSTFRFKQ-UHFFFAOYSA-N	530.151	7.463	50	50	KKGA	
O=C(COc1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4229958	RDWARRYOKXCNHT-XEWRIECCSA-N	513.775	5.250	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1Cl	4282596	SGAJQUSTTQJSKM-CCVNUDIWSA-N	536.817	5.352	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)ccc1OC(=O)c1cccc(Br)c1	4355480	OUYBSPWUQCXRGO-FYDYWCEBSA-N	531.790	5.248	50	50	KKGA	
COc1cccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)c1OCc1ccc(Cl)cc1Cl	8440384	QFHPCQLGFSXUPR-XDHOZWIPSA-N	516.388	6.285	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Sc2nc3ccccc3s2)cc(Br)c1OC(C)C	20549879	QOYAKOYTOZVWRS-HJQVIKLGSA-N	508.463	5.486	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(CI)[C@@H]3CC[C@]12C	71770731	FIOAEFCJGZJUPW-SCMFJFGHSA-N	512.560	7.804	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccc(F)cc2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	245294938	CMFZMNNPSJUTDI-WRALFONMSA-N	596.027	6.084	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](C)Br)CC[C@]4(C)[C@H]3CC[C@]12C	253499186	CZPMLPQARRFNQN-LALYPDQCSA-N	537.692	9.728	50	50	KKGA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Br)CCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	253502480	FZJXXSXLNFVUGM-OZARXNDCSA-N	563.705	10.182	50	50	KKGA	biogenic
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520282	IUENHBJYGVKGNY-FDAWAROLSA-N	585.414	5.009	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542564	FGNVFSMPEJUZRN-XKJRVUDJSA-N	569.228	6.007	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)c(C(C)C)cc1Br	4209350	LJFCPXVATYETFM-IPPBACCNSA-N	543.845	6.283	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)cc1	4258621	MFPQUUVVHAFZDT-BIZUNTBRSA-N	500.570	6.266	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)cc1	4261086	CJELQCZHBXLWLD-CGCPUXQNSA-N	613.740	5.780	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4282114	IFUXWQKSQWORJD-KEIPNQJHSA-N	530.580	6.167	50	50	KKGA	
COc1cc(/C=N\NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccc2ccccc12	32606189	VHSVGHWVVNVTQN-NTFVMDSBSA-N	503.352	5.594	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OCC)c1	102280352	ZLUULVDNVVIJAR-MHTZHOPKSA-N	522.730	8.236	50	50	KKGA	
O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	150350825	SGTMMGXIAYYJKP-KIBLKLHPSA-N	673.068	6.112	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccccc2CN(Cc2ccccc2P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)[C@H]2CCCC[C@@H]2N)c1	169677059	JGZZEPZYYHSWHV-WLTNIFSVSA-N	775.014	9.942	50	50	KKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CC[C@H]([S@@](=O)c4ccccc4)[C@@]24OC(C)(C)O[C@@H]14)[C@@H]3O[Si](C)(C)C(C)(C)C	169831011	UGFBCXIAAUYERO-LFZAVZGUSA-N	532.863	7.454	50	50	KKGA	
CN(C)[C@@H](c1ccccc1P(c1ccccc1)c1ccccc1)[C@@H]1CCC[C@H]1P(c1ccccc1)c1ccccc1	199826901	NUVSXUWSDGIMHI-DJAUWKRVSA-N	571.685	7.349	50	50	KKGA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2	245326859	MGRAAYPCKABNEB-UVTWDUJGSA-N	607.132	7.556	50	50	KKGA	
CC(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	252394234	AQAQAHBRFACMDO-QUTIIZGSSA-N	619.674	6.541	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	667670	ZTDIZNRKNRVPBK-LYZGTLIUSA-N	506.562	5.610	50	50	KKGA	
CSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2ccc(Br)cc2F)C2=C1C(=O)CCC2	2381700	PQXJABJKOLDIAA-LJQANCHMSA-N	504.450	5.985	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1	2530592	ZRMLDLIBOGWZLM-KPGMTVGESA-N	551.357	6.335	50	50	KKGA	
Cc1ccccc1NC(=O)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2531378	SUTGROHZVQNSPN-FJEPWZHXSA-N	520.372	5.763	50	50	KKGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	2532049	JSMVIMVAVJKKHE-VFLNYLIXSA-N	570.852	5.417	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4259492	AYWKUDBRORBRIZ-QNKHSMSSSA-N	599.518	7.733	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(C#C[C@@]1(O)CO[C@@H](c3ccccc3)O[C@@H]1CCO[Si](C)(C)C(C)(C)C)[C@@H](O)C2	216534903	JWNMIGIXLSBPHC-PGAPBJTJSA-N	500.752	5.434	50	50	KKGA	
O=C(O)c1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	245231530	FEWYYYBGTVKEFL-DQNIHRKCSA-N	570.967	6.148	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	642880812	XAIQBZNFPUNWMQ-CJEGOSRCSA-N	769.972	6.801	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCc1ccc(C)cc1	1144957	LBPDQHKFOHLXRE-QHCPKHFHSA-N	556.400	5.392	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1OC	2357735	QEDWKIBKSPSVPZ-CCVNUDIWSA-N	542.448	5.501	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(C(C)C)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521780	PUQCSPFYPWINEZ-FJEPWZHXSA-N	529.420	6.264	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc2OC)cc1	2521921	GKHRFCOYDYXJAA-FDAWAROLSA-N	594.045	5.141	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@H](C)Oc1cccc(Cl)c1	2532157	ZLVPHJBTKIEJMC-JZNDDVEWSA-N	515.791	5.548	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2543954	XBPAFAUJLCMLBK-IPPBACCNSA-N	543.845	6.283	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4229924	UIFKIDRSQMIPOT-JJWUJEEASA-N	576.274	6.682	50	50	KKGA	
C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4335755	XKBCXYDOSCYGJF-WOLHVBPDSA-N	502.310	5.038	50	50	KKGA	
C/C(=N\NC(=O)COc1c(Br)cc(Br)c(Cl)c1Br)c1cccc(Br)c1	150347771	BTPWHGFUUPKVQE-GZIVZEMBSA-N	618.345	6.309	50	50	KKGA	
CCCCC[C@@H](/C=C/[C@H]1[C@H](O[C@H]2CCCCO2)CC(=O)[C@@H]1Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)O[C@H]1CCCCO1	169982809	GGIODFRWUKSMTA-MMAPANSQSA-N	614.940	8.778	50	50	KKGA	
CCCCCCCC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	239275052	BCYXZGBFKZQIMN-JXYJOFSCSA-N	541.280	5.235	50	50	KKGA	
CCOc1ccc(NCc2nnc(S[C@H](C)C(=O)NN=C3CCCC[C@H]3C)n2-c2ccccc2)cc1	245240862	ULZCYFSRIHRZKQ-WOJBJXKFSA-N	506.676	5.441	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Cl)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525041	FOKBFEZNNMIQGR-ZJYRTPISSA-N	505.227	9.491	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1c(F)cccc1Cl	1111434	ZDEMOTQDPXZSAV-XRHLQHRESA-N	500.957	6.267	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)ccc1OC(=O)c1ccccc1	2513433	JFILFLDUUYBGPP-UZWMFBFFSA-N	508.574	5.956	50	50	KKGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)c1	2520194	ZMJSFIPSRDVOKC-ZSNJKBEMSA-N	574.612	6.207	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521781	QCUNZUBHSDKDAG-IPPBACCNSA-N	547.391	5.401	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc1	2530449	CYTZNOIATQMDKD-OKCVXOCRSA-N	536.419	5.724	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2585009	RCCFDDUXOJARBD-KVSWJAHQSA-N	526.203	6.682	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209392	HUTOWFGTZFJYHD-PUIHGENOSA-N	543.428	6.354	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4229841	YMCDYQWUJMTXDF-MWBNBJEGSA-N	655.161	6.668	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1	4259658	OIWOVTUVEAJNSJ-VTNSRFBWSA-N	564.063	5.833	50	50	KKGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4260813	KLMXDTJYDPYFBS-RPPGKUMJSA-N	534.197	5.097	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)sc2c1CC[C@@H](C)C2	4302842	RWMSDXXXMIPYOZ-QJTZLFFHSA-N	597.693	5.819	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4cc5cc(Br)ccc5o4)cc3)sc2c1	102307099	CQSXCOBHVXZOFW-VFLNYLIXSA-N	583.847	7.055	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1	102316820	SKAJWGLAMXKLDA-JBASAIQMSA-N	515.536	8.179	50	50	KKGA	
O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)CC1)c1ccc(Cl)cc1Cl	150463640	QYYBFLDRMWTSJU-WDJLVDRFSA-N	636.164	5.056	50	50	KKGA	
CCOC(=O)C1=NN(c2ccc(Br)cc2)c2c(F)c(F)c(F)c(F)c2[P@@]1(=O)c1c(F)c(F)c(F)c(F)c1F	195802688	YLSAZOPFFCECRV-LHEWISCISA-N	631.185	6.043	50	50	KKGA	
C[Si](C)(C)[C@H]1[C@@H](CI)O[C@H](O[C@@H]2O[C@@H](CI)[C@@H]([Si](C)(C)C)[C@@H]([Si](C)(C)C)[C@@H]2[Si](C)(C)C)[C@@H]([Si](C)(C)C)[C@H]1[Si](C)(C)C	257347794	UQHKHKJCGSNUHR-NIAHHJMMSA-N	899.195	11.573	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccccc1	695873	WAQCNICDDLBRJJ-NDEPHWFRSA-N	506.606	5.610	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1c(Cl)cccc1Cl	1826126	VAUFQISJNWAOKZ-UVHMKAGCSA-N	561.292	6.246	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)CCC3)cc1COc1ccc(Cl)c(C)c1	2114860	GWIYZDCWGWOJMG-LJAQVGFWSA-N	594.926	7.848	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@H](CC)Oc2ccc(Cl)cc2Cl)cc1	2519939	QNDMVRYEHZYQRY-ODZASTSJSA-N	551.474	6.943	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1	2531177	QAUXNMWMDBFSMY-NKZWWHGNSA-N	517.807	5.608	50	50	KKGA	
O=C(COc1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2566849	BHGQCPTUMIDKJJ-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4229744	CGUZAHRVSPXHSZ-LYIFJOSZSA-N	557.853	6.454	50	50	KKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232311	SDGPWVFNQRACHV-UXHLAJHPSA-N	514.006	6.211	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4329938	CSNICQCAUWFWJC-AXVACJNXSA-N	573.443	6.165	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC	58568799	OYSKUZDIHNKWLV-PRUAPSLNSA-N	663.406	6.422	50	50	KKGA	in-man
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232133	JEJCLRNQLMNPMR-MWBNBJEGSA-N	652.943	7.584	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4232142	LHPZGNIZLNBALE-ATZGPIRCSA-N	646.936	6.829	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@H](C)C4)cc2OC)cc1	4259854	NYUBJDHPUKXPST-QOCFTXRZSA-N	635.739	5.545	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4329556	BFMUZFBYAYWKPB-YDJQKXNPSA-N	542.975	5.696	50	50	KKGA	
Cc1ccccc1NC(=O)[C@@H]1[C@@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N[C@@]1(C)O	59832351	CPEBAGRSKQNSTI-DXBVXKBHSA-N	597.560	5.576	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccc(Br)cc1)N2	150646386	ITEUNMLJIJCQRD-JLCWPGJYSA-N	694.003	8.402	50	50	KKGA	
C=CC[Si]12O[Si]3(CC(C)C)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170173666	PSHVSOPQXBHADK-UHFFFAOYSA-N	857.561	8.543	50	50	KKGA	
C[Si](C)(C)OP(=O)(OCCOCCOCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	214946919	ZULVMOCBMZYVPO-UHFFFAOYSA-N	598.864	6.675	50	50	KKGA	
O=C(c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239212545	SXBUQXZOBWJRFK-ZSFLFHMJSA-N	824.158	5.482	50	50	KKGA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1cccc([N+](=O)[O-])c1)N2	245326858	MGRAAYPCKABNEB-JNOBJCCZSA-N	607.132	7.556	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(N)=C(C#N)[C@H]2c1ccc(Br)s1	2188777	LMEVFTBWOCQYKX-QFIPXVFZSA-N	553.551	6.654	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2542521	NARCFXBILUVZDR-IBBHUPRXSA-N	520.372	5.246	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccccc1Br	4209475	MLLKJJFIQIOKGI-LGJNPRDNSA-N	513.800	6.300	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/C(Br)=C/c3ccccc3)n2-c2ccc(OC)cc2)cc1	4930367	CCPNIHDSPXSAJG-TZPPTGNISA-N	578.492	5.582	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(OC)c(OCc4ccccc4)c3)nnc2-c2ccccc2)cc1	101513676	RPVXAZCYZLSRML-KEIPNQJHSA-N	593.709	6.163	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	102281427	LEUNKFOVWKXIPT-HXPUERGNSA-N	591.236	10.424	50	50	KKGA	
c1ccc(P(Nc2ccc3c(c2-c2c(NP(c4ccccc4)c4ccccc4)ccc4c2CCCC4)CCCC3)c2ccccc2)cc1	169677388	GTPWPBWUIWYZCB-UHFFFAOYSA-N	660.782	10.031	50	50	KKGA	
O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(N(CCCl)CCCl)cc2)C(=O)c2ccccc21	1670682	ULXAGRITUQFMOA-UHFFFAOYSA-N	576.432	5.837	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)cc3)n2-c2ccccc2)cc1	2321005	SVMCEENNKHYERH-STBIYBPSSA-N	548.510	6.237	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cc2OC)cc1	2521843	RSQXRHLMWOBHJK-FDAWAROLSA-N	594.045	5.141	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1Br	2596749	HXIZYZJTLYFYED-CCVNUDIWSA-N	570.900	5.910	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4330649	XGVUPKZOWBETNG-ZSNJKBEMSA-N	635.500	7.140	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	101123345	ZLXZVNYWCUKJOF-RWPZCVJISA-N	530.868	6.527	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1	102280378	LNBXEGPMHNVMNX-YRRMYEEHSA-N	605.647	9.933	50	50	KKGA	
O=C(CCCCCCCC(=O)N/N=C/c1c(Cl)cccc1Cl)N/N=C/c1c(Cl)cccc1Cl	106614051	AXSFAXFPHFBTOX-RABJZLPGSA-N	530.283	6.631	50	50	KKGA	
CC(C)(C)[Si](C)(C)OC[C@H]1OC([C@H](O)c2ccccc2)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	169830901	BLGPZMLMXVEKSH-HPQIJTKRSA-N	595.058	8.805	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@@H](c3ccc(Cl)c(Cl)c3N[C@H]2c2ccc(F)cc2)[C@@H]1Cl	239235664	WLRMATSNTPBCTC-UAOQFMSVSA-N	523.844	8.079	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cccc(Cl)c1Cl	2391612	RKUINOIRYWLGCB-KKMKTNMSSA-N	549.208	5.372	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4cccc5ccccc45)cc3)cc2)cc1	2553336	VXYITIFPTLRUJR-KEIPNQJHSA-N	514.581	6.710	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OCC)c2)cc1	4287144	DDYNNDJGCRBPAW-UXHLAJHPSA-N	509.002	5.830	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	6088255	JGAOASHQFZZZNK-KEIPNQJHSA-N	593.661	5.941	50	50	KKGA	
Cc1ccccc1[C@H]1C(C#N)=C(N)N(c2nnc(SCc3ccccc3Cl)s2)C2=C1C(=O)CCC2	12463037	NGYNHHHATQSLFB-QFIPXVFZSA-N	520.083	6.097	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)[C@@H](Br)C(=O)[C@@H]1[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12	16928275	JORIUVUQFBFOKU-XWFDDRAOSA-N	523.596	7.592	50	50	KKGA	
Cc1cc([C@@H]2C(C#N)=C(N)N(c3cc(C(F)(F)F)ccc3Cl)C3=C2C(=O)CC(C)(C)C3)c(C)s1	27550659	UTBOLQIVHOTUDB-OAQYLSRUSA-N	505.993	6.978	50	50	KKGA	
CCOc1ccccc1N(CC(=O)N/N=C(\C)c1cccc(NC(=O)c2ccccc2)c1)S(=O)(=O)c1ccccc1	100357240	HVNBSDQCUBNQLN-GZZLJNBRSA-N	570.671	5.073	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)n2-c2ccccc2)cc1	100612507	LRCCDGHCUZAZRN-UVHMKAGCSA-N	617.323	5.416	50	50	KKGA	
CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCN=C=S)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCN=C=S)c2ccc3ccccc3c21	150353136	SJTWSQNWRSEKHT-UHFFFAOYSA-N	754.489	12.196	50	50	KKGA	
COc1ccc(P(c2ccc(OC)cc2)c2cc3ccc2CCc2ccc(c(P(c4ccc(OC)cc4)c4ccc(OC)cc4)c2)CC3)cc1	169677417	JALREJYREHTOKW-UHFFFAOYSA-N	696.764	7.121	50	50	KKGA	
FC(F)(F)c1cc(P(CCP(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1	169806287	PKEKIUOXBNSHDE-UHFFFAOYSA-N	942.402	13.403	50	50	KKGA	
C[C@H]1CC=C2C(=O)OC[C@@H]2[C@H]([C@H](C)CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)C1	169833868	GXNDGUMRRXZKFM-RHSFRCAUSA-N	518.770	5.694	50	50	KKGA	
CC(C)(C)[Si](C)(C)OCCOCCn1c(=O)c2ccc3c4ccc5c(=O)n(CCOCCO[Si](C)(C)C(C)(C)C)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56	170176845	MQIYPIYWJFMSSJ-UHFFFAOYSA-N	795.094	8.040	50	50	KKGA	
CCc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1	1813987	GDNLDIRKGCSHNI-RWPZCVJISA-N	510.450	6.046	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1	2252436	FWEZGFKAGMNCDD-RWPZCVJISA-N	550.482	5.565	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)C(=O)Nc1cc(Cl)ccc1Cl	2518548	PLIFNJGWIWWXCA-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
COc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(OC)c1	4210906	RFDQCGXHINDFIY-CCVNUDIWSA-N	524.982	5.320	50	50	KKGA	
CCOc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccncc3)C(C(=O)Nc3ccccc3)=C(C)N2)cc1	4620640	HVQJSFIDKZUJNJ-MHZLTWQESA-N	525.634	5.187	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc(OC)c1OC	53335263	AJHSZPPIMIDEPP-IPPBACCNSA-N	572.474	5.509	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1OC	102317382	JGVWURGZWSWBFS-ROZPFKJRSA-N	532.980	5.647	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CCCCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1	150645720	YGXSMAPZHDYNGM-NJHHXWHYSA-N	808.480	6.828	50	50	KKGA	
N#CC1=C(SCC(=O)N(c2ccccc2)c2ccccc2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl	150662382	WAMYIUPSGFMYDM-CKIYMEHHSA-N	654.135	7.672	50	50	KKGA	
CCOC(=O)C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Oc1ccccc1	169714667	LCEWMNUDMIMOBI-UHFFFAOYSA-N	786.889	8.910	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OP(=O)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C	254848425	IBWCMFBZOKGJGP-OAVMNXPWSA-N	586.841	10.342	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c(OC)c1OC	1872768	ILNVONVYWWVAQS-WKULSOCRSA-N	552.056	5.164	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccccc3OC(=O)c3ccc(Cl)cc3)cc2)cc1	2553706	IAKRTZCSEHUFGR-UXHLAJHPSA-N	548.020	5.432	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210601	YDEDEHKQCJUJSG-JTMUHXODSA-N	547.847	6.998	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1cccc2ccccc12	9019829	XCFYUPAQZIWKFB-NDZAJKAJSA-N	512.038	6.373	50	50	KKGA	
Cc1ccc(N2C3=C(C(=O)CCC3)[C@H](c3cccc(C(F)(F)F)c3)C(C#N)=C2n2cccc2)c([N+](=O)[O-])c1	12447348	XFYUCPBAUGFHDM-RUZDIDTESA-N	518.495	6.727	50	50	KKGA	
CCSc1sc(CC)cc1[C@@H]1C(C#N)=C(N)N(c2ccccc2[N+](=O)[O-])C2=C1C(=O)CC(C)(C)C2	27550635	MDGVFPLBBADYQZ-JOCHJYFZSA-N	508.669	6.272	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1	100614703	UJCAIGZJIWZDSE-RUMWWMSVSA-N	538.076	6.887	50	50	KKGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCCCCCCCCCCCCC	102288567	VYJVYJWJMSDTRE-BGABXYSRSA-N	521.584	8.726	50	50	KKGA	
COCO[C@@H]1[C@H]2CC/C(=C\[C@H]([C@]3(OCc4ccccc4)CO[C@@H]3CCO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H]1OCc1ccc(OC)cc1)C2(C)C	169835045	UKADJRJODGUPHP-XLUBQBGQSA-N	709.053	9.354	50	50	KKGA	
Cc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)[C@@H](C(=O)c3cccs3)[C@@](O)(C(F)(F)F)N2)cc1Cl	225690777	SZXFHBOHYWVMBN-JCYRPKCISA-N	626.509	6.907	50	50	KKGA	
N#CC1=C(SCC(=O)N(c2ccccc2)c2ccccc2)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	229944279	WAMYIUPSGFMYDM-WTNLLYQRSA-N	654.135	7.672	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CI)CC[C@]4(C)[C@@H]3CC[C@]12C	257350652	YYROTNSLTVSUFV-CMMXEVFZSA-N	554.597	8.375	50	50	KKGA	
Br[C@H]1C[C@]23C[C@@H](Br)[C@@H](Br)C[C@@]2(C=CC2(C3)OCCO2)C[C@H]1Br	257356753	KBUSRQCUPFAOHD-JQTXOMOSSA-N	563.950	5.304	50	50	KKGA	
CCOc1ccccc1/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1	1779624	VULSYCGCYSAMGZ-RWPZCVJISA-N	526.449	5.882	50	50	KKGA	
Cc1nn(CC(=O)N/N=C/c2cn(Cc3ccc(Br)cc3)nc2-c2ccccc2)c(C)c1Br	2114824	UCNJGGDIJNNVRJ-KKMKTNMSSA-N	570.289	5.087	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3cccc(OC(=O)c4ccc(Cl)cc4Cl)c3)cc2)cc1	2543285	CQCBACJRZAJORD-VTNSRFBWSA-N	533.411	6.864	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210157	LLGAQNTZSGTOLH-OKCVXOCRSA-N	514.990	6.456	50	50	KKGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1	4283472	AMHRTSBPMWUUAX-WCMJOSRZSA-N	550.036	5.443	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCC)cc1	4354777	GECPNTOPBASBSL-STBIYBPSSA-N	537.410	5.325	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)cc1	4355546	HGWDUDCWAZXYLH-FJEPWZHXSA-N	617.294	5.100	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cn1)C(N)=C(C#N)[C@@H]2c1ccc(Br)cc1	8405492	BCJFSJYJJBFPLI-FQEVSTJZSA-N	528.248	5.547	50	50	KKGA	
O=C(N/N=C/c1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	150652181	LWUROCJSLCBWFW-ADHDEERNSA-N	693.594	8.952	50	50	KKGA	
C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](C(=O)O)N2	245325139	CNUOJWXPQWZPJF-MMQLNUNGSA-N	530.046	5.360	50	50	KKGA	
COc1ccc(O/C=C\[C@@]23O[C@@H](C[C@@H]2O[Si](C)(C)C(C)(C)C)[C@](C)(Sc2ccccc2)[C@]3(O)C2=CCCO2)cc1	257358024	RHGHJQZRJCGBPL-RAUJPOBHSA-N	582.835	7.106	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)cc(OC)c1OC	1477418	AZAWKVGEOQONLC-CCVNUDIWSA-N	525.030	5.006	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1cc(Br)ccc1OCc1ccccc1	2388494	CQZJTDYEVSZPRS-WYMPLXKRSA-N	504.178	5.260	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	2531312	FNUJFYAGKUVTHA-FJEPWZHXSA-N	520.372	5.763	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1	2531833	BZWISGOKQPSIIW-SSVJFZKPSA-N	545.817	5.638	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccccc1OCc1ccc(Cl)cc1	4229811	ZIEDAMPSLYWTJG-VFLNYLIXSA-N	512.418	5.667	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)[C@@H](O)c2ccccc2)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	4330098	NWFXNLQYVOHTEV-ZZEVNCIZSA-N	563.393	5.616	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)ccc1OCc1ccc(Cl)cc1	4347375	MKRNJWITCIYKRM-MKWQWOMNSA-N	502.998	6.389	50	50	KKGA	
Cc1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Sc2ccc(Cl)cc2)s1	97949561	VAVNNSXZKBSOQJ-UHFFFAOYSA-N	503.052	6.876	50	50	KKGA	
Cc1cccc(C2=Nc3ccc(Br)cc3/C2=N\NC(=O)C(O)(c2cccc(C)c2)c2cccc(C)c2)c1	97966510	IYYIIJJZQZRPNS-RIHQVDFKSA-N	552.472	6.265	50	50	KKGA	
COCOC/C(C)=C/CCC1(CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CCC[C@@]4(C)[C@@H]3[C@H]4C2=O)SCCCS1	169831268	AGFLJBBBKSOOIB-HNWSGZNPSA-N	623.054	9.412	50	50	KKGA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\NC(=O)c5ccncc5)CC[C@@]43C)[C@@H]1CC/C2=N/NC(=O)c1ccncc1	253500240	ZYEHQFGKBKGWDM-HBNQMXMCSA-N	524.669	5.311	50	50	KKGA	biogenic
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)ccc1OCc1ccccc1	1775977614	ZUXNAYVRLXNNCK-SSEXGKCCSA-N	518.569	6.102	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1ccccc1Cl	2531283	OZNQNDNJCNCWOE-AMVVHIIESA-N	540.790	6.108	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)cc1Cl	2532301	QDLLROPLFJNINU-UVHMKAGCSA-N	528.790	5.027	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1I)c1ccc(Cl)cc1	2543106	YPJIPQUPBHRLJG-RWPZCVJISA-N	554.771	6.081	50	50	KKGA	
Cc1nnc(SCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)n1-c1ccccc1	4230254	LFSROPVHOOTGGF-XICOUIIWSA-N	599.720	6.250	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4258633	SNNMZKZGPZZFTD-FABQOPTDSA-N	686.364	6.405	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4347438	XLYBVSPVYYPKPD-SSVJFZKPSA-N	545.817	5.638	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	4354806	LOHKKIRXQNFXKS-ATZGPIRCSA-N	587.857	7.157	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1)c1cccc(Br)c1	4518234	NMBLUAVLOJNHND-OVVQPSECSA-N	520.456	5.638	50	50	KKGA	
COc1ccc(OC)c(NC(=O)C2=C(C)NC(SCC(=O)Nc3ccc(C(C)=O)cc3)=C(C#N)[C@H]2c2ccco2)c1	59596460	CTPYPCYQZSAMHN-NDEPHWFRSA-N	572.643	5.206	50	50	KKGA	
N#C/C(=C(/NC(=O)c1ccccc1)SCC(=O)Nc1ccc2ccccc2c1)[C@@H](CC(=O)c1ccccc1)c1ccccc1Cl	150419116	LZUPRBQLBPIWNV-LBENAGIASA-N	630.169	8.387	50	50	KKGA	
CC(C)(C)[Si](Oc1cc(CO)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1)(c1ccccc1)c1ccccc1	195892684	SDDISUZNVYXXHS-UHFFFAOYSA-N	616.950	7.057	50	50	KKGA	in-vitro
C=CCn1c(CNc2ccccc2)nnc1S[C@@H](C)C(=O)NN=Cc1ccccc1OCc1cccc(Br)c1	245253975	WDHISYSQEJEPFX-NRFANRHFSA-N	605.562	6.049	50	50	KKGA	
CC(=O)OCC[C@H](O[Si](C)(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	253595575	GGZXTESJUAHJGE-BBWVTLBUSA-N	502.768	6.591	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257347981	AFPUQLBJNOEKFF-AZJSBOBVSA-N	505.227	8.894	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CBr)CC[C@]4(C)[C@@H]3CC[C@@]12C	257350720	ZOLSIZBHXGOWHP-HHBDIPANSA-N	507.597	8.335	50	50	KKGA	
COc1cc(C(=O)N/N=C\c2cc(Br)c(O)c(Br)c2)ccc1OCc1ccccc1	409310150	RDANHODOFZSFTR-ROTLSHHCSA-N	534.204	5.269	50	50	KKGA	
BrC(Br)=C1C(=C(Br)Br)[C@H](Br)[C@H]1Br	1617885	LHPQXMMEPJKJGB-IMJSIDKUSA-N	553.506	5.530	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1	2327357	UQFGFBVRXDKMFL-MZJWZYIUSA-N	512.422	5.492	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccc(COc2ccc(Cl)cc2)cc1	4209295	SISBMEQKZUDGLU-ATZGPIRCSA-N	575.473	7.770	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210243	TVMZTVWJWHBEAL-OKCVXOCRSA-N	514.990	6.456	50	50	KKGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210292	VBOGAAKUTPIPHC-LGJNPRDNSA-N	509.927	5.211	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4296385	GVAMMJLIIKPKOQ-ODNPBWNPSA-N	613.453	7.114	50	50	KKGA	
COc1cc(/C=C(/C#N)c2ccc(C#N)cc2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	59608458	UBBBOGMRPNBJCU-JMIUGGIZSA-N	537.313	5.723	50	50	KKGA	
Br[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	146053854	WXYNLXPSTFTJJC-BWNLSPMZSA-N	603.553	7.079	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)ccc1OC(=O)c1ccco1	150350850	MNEUJHFROVBFIT-KIBLKLHPSA-N	631.071	5.324	50	50	KKGA	
CC1(C)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CCCCC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1	150415617	BXXLNFMFHNMGSB-RKRAEDNPSA-N	656.527	6.492	50	50	KKGA	
O=C(O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1cccc3ccccc13)N2	229979583	UNTRCZQJGQNYGU-QCCXDOPZSA-N	531.033	7.485	50	50	KKGA	
CCCCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1	239275054	BCYXZGBFKZQIMN-VTLVALNESA-N	541.280	5.235	50	50	KKGA	
C=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)NN=Cc1ccccc1OCc1ccc(Br)cc1	245253702	KOKSRURVIQSYML-UHFFFAOYSA-N	625.980	6.314	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccc3ccccc13)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	252427900	JNMUAUICUSPDBY-YPPKGYTGSA-N	562.047	7.703	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1	2391547	YZODFRGOZFPABQ-KVSWJAHQSA-N	546.819	6.170	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530610	VVLRATIPVOHEIG-QUQJVCFCSA-N	586.269	7.046	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)COc1cccc2ccccc12	2532279	QBXWNKOZAPZQKJ-MUFRIFMGSA-N	517.379	5.659	50	50	KKGA	
COc1ccc(NC(=S)NNC(=O)c2cccc(COc3ccc(Cl)cc3Cl)c2)c(OC)c1	2795421	FAUXVHNOFLYBSX-UHFFFAOYSA-N	506.411	5.221	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OCc1ccc(Cl)cc1	4330714	BQLNQIMLWMNRSF-FJEPWZHXSA-N	553.840	6.372	50	50	KKGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4347269	IYJIUFUVHKMSDZ-KPGMTVGESA-N	608.390	5.869	50	50	KKGA	
C=CCOc1ccc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2ccc(OCC=C)c(OC)c2)cc1OC	4527705	ZAXUXEFKRXJBHC-IENBMRAWSA-N	578.710	5.555	50	50	KKGA	
CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H]2C1)[C@H](CCl)C[C@@H]1[C@]3(C)CC[C@H]2[C@](C)(C(=O)O)[C@@H](O)[C@@H](O)C[C@]12C	4887183	CWHJIJJSDGEHNS-RQWKGZPKSA-N	537.137	5.488	50	50	KKGA	biogenic
COc1cccc(P(c2ccc(C)cc2)c2ccc(C)cc2)c1-c1c(OC)cccc1P(c1ccc(C)cc1)c1ccc(C)cc1	101055090	DTMVLPFJTUJZAY-UHFFFAOYSA-N	638.728	8.121	50	50	KKGA	
CC1(C)[C@@]2(C(Br)Br)CC[C@@]1(C(=O)N1CCN(c3ccc(F)cc3)CC1)[C@H]2Br	169616128	PFEVRJZRRMNYTD-YSSFQJQWSA-N	567.135	5.160	50	50	KKGA	
N=C(S/C=C(\N[C@H](O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1	169715626	AHBHFVYIMXYFMR-WUUPNTQFSA-N	636.781	8.566	50	50	KKGA	
COc1ccc(C=NNC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1CSc1nc2ccccc2o1	252679636	PMRBQJBBNGNZCL-HRAATJIYSA-N	504.439	6.170	50	50	KKGA	
CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccc3cc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)[nH]c3c2)cc1	575440509	MZXQBIDDBQCHFP-OAQYLSRUSA-N	611.098	7.609	50	50	KKGA	
Cc1ccc(C(=O)NC(C#N)=C(Sc2ccc(Br)cc2)Sc2ccc(Br)cc2)cc1	1857799121	OHVDLIKXSJSKJW-UHFFFAOYSA-N	560.336	7.527	50	50	KKGA	
COc1ccc(/C=N/NC(=O)C2c3ccccc3Oc3ccccc32)cc1COCC(F)(F)C(F)F	2110080	VCFFKTVFFCSJMW-IURWMYGYSA-N	502.464	5.500	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)c(O)c1	2356764	OJDJCHOEHNLGFL-UXHLAJHPSA-N	528.682	5.345	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1	2520013	DCUWCNIAYYQZNL-FEGPCZTRSA-N	501.366	5.529	50	50	KKGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	2542531	CKZYEMONKHTNPD-VFLNYLIXSA-N	570.852	5.417	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1	4296351	NPPOYUUNUUGZCD-BKWZTHLVSA-N	575.459	6.528	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)cc2OC)cc1	4302762	MKLCGUXUKLALNP-KBVAKVRCSA-N	577.431	5.758	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(C(C)C)cc3)cc2OCC)cc1	4347170	GDAATVLEQJLDQX-UXHLAJHPSA-N	504.583	5.356	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(OC)c(OC)c3)ccc3ccccc23)c(OC)c1	4355142	FVDSWUGUAISCFE-HNSNBQBZSA-N	554.599	5.342	50	50	KKGA	
CCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)cc1	102284226	XFBTWARJIQZSOM-OVVQPSECSA-N	503.437	6.268	50	50	KKGA	
N#Cc1ccccc1COc1c(I)cc(/C=N\NC(=O)c2cc3cc(Br)ccc3o2)cc1I	150489342	AVYPIUGNYVDWKI-ULPWCQAASA-N	726.106	6.619	50	50	KKGA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)C[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@]12C	217205516	VKBCMZKYIQGGGT-ZWVQMNBASA-N	644.617	10.635	50	50	KKGA	biogenic
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)C(=O)Nc1ccccc1Cl	2391605	DZURQYXSSRILCX-UVHMKAGCSA-N	512.374	5.516	50	50	KKGA	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210584	YGIDAEIZJLKOBK-FYDYWCEBSA-N	523.954	5.600	50	50	KKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1	4230049	UFEWEKKHOXFYEA-XTICIVKISA-N	542.433	6.239	50	50	KKGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)sc2c1CCCC2	4260158	OOYJRMOWDJYFJX-ZSNJKBEMSA-N	600.704	6.019	50	50	KKGA	
Cc1cccc(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)c1	4296011	OJEBUYVZJLWUSG-FJEPWZHXSA-N	520.372	5.763	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1	9086528	UVOFGJASHBERAY-WGOQTCKBSA-N	506.975	5.128	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)n2-c2ccc(Cl)cc2)cc1	150660778	ALHPLCWSFFEQIT-OEPDXVHDSA-N	679.073	9.013	50	50	KKGA	
C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@H](O)[C@H](OCc3ccc(OC)cc3)[C@H]3CC[C@@](O)(C(OCc4ccccc4)=C[C@H]12)C3(C)C	1501069309	MIXLVDPTOJWMEM-LNKWDIRYSA-N	662.984	8.586	50	50	KKGA	
N#CC1=C(N)C(C#N)(C#N)[C@@H](c2cn(Cc3ccc(Br)cc3)nc2-c2ccccc2)[C@@H]2CCCC=C12	648565	LRPAIYCBRLCAFC-ZEQKJWHPSA-N	535.449	5.955	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl	2103675	GWZVXPJUMQJLSH-MRDQGFSESA-N	531.399	6.600	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc(Cl)c2)cc1	2542512	JWGQDERJQWNLLN-RWPZCVJISA-N	545.817	5.640	50	50	KKGA	
CCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1	2906141	DRIYRNYSBPNDOQ-FOWTUZBSSA-N	522.380	5.832	50	50	KKGA	
COC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2	3668417	GHUBZCWQQWKGFH-JOCHJYFZSA-N	522.070	6.008	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccccc1	4296303	STSOECHVOKKZKT-UZWMFBFFSA-N	524.573	5.413	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4335697	YIHLASCEZZWCMW-KIICOGAESA-N	588.660	6.954	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(Cl)cc3)n2-c2ccccc2)cc1OC	9554226	DJTIJSIOVYMJQA-OGLMXYFKSA-N	522.030	5.237	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	102316319	KIRZANCLOAZMCB-JJNGWGCYSA-N	541.176	9.271	50	50	KKGA	
O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)c1ccc(-c2ccccc2)cc1	150663134	PETLOKXHNUUKMQ-PTGATOOUSA-N	637.324	5.676	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Br)CCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	253502485	FZJXXSXLNFVUGM-TXGBMEDQSA-N	563.705	10.182	50	50	KKGA	biogenic
O=C(COc1ccccc1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	2519957	DKUASETZNAJDCY-UZWMFBFFSA-N	502.574	5.647	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2I)ccc1OCc1ccc(Cl)cc1	2553669	FZKDDFDBVPZEAF-VULFUBBASA-N	534.781	5.686	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2584740	SLZXRTWVZPMMGR-FJEPWZHXSA-N	523.372	5.904	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](CC)Oc3ccc(Cl)cc3Cl)cc2OC)cc1	4230178	PJTJCIXXJMOEMR-OLEKTWNESA-N	573.473	6.708	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)sc2c1CC[C@@H](C)C2	4283136	HTRAWKNXVSPRIC-PBYOHZEHSA-N	652.556	6.818	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)c1	4283153	MPRNXIMSYIIDAP-NKZWWHGNSA-N	560.242	5.657	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4335775	AAOHUBGXQHYPMT-UVUYFVAOSA-N	607.888	6.818	50	50	KKGA	
Cc1ccc2nc(-c3ccc(OCC(=O)N/N=C/c4ccc([N+](=O)[O-])o4)cc3)cc(-c3ccccc3)c2c1	13282868	PGXCYEOLSPSHEP-OCSSWDANSA-N	506.518	5.908	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(-c3ccccc3)cc2)=C(C#N)[C@H]1c1ccc(Br)cc1	100542373	LJZPBUJBFPMOII-MUUNZHRXSA-N	543.486	7.017	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCCC)cc1	102294688	CEGIMCWUDJYOAQ-STKMKYKTSA-N	531.701	6.035	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	102294705	ADLIZISJDFGMSL-UXHLAJHPSA-N	516.038	5.275	50	50	KKGA	
Cc1ccc(OCc2nnc(SCC(=O)N/N=C/c3ccc(Br)cc3)n2-c2ccccc2)cc1	102309283	XJHXXNCIOAGOSN-JFLMPSFJSA-N	536.455	5.160	50	50	KKGA	
CCCCCOc1ccc(C(=O)[C@H](CC[C@H](CN(CCCl)CCCl)C(=O)c2ccc(OCCCCC)cc2)CN(CCCl)CCCl)cc1	150445338	VDMCTCFDOHIDHX-KKLWWLSJSA-N	746.688	9.462	50	50	KKGA	
C[Si]1(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O1	169794653	XOVNCWWRDSAYNE-UHFFFAOYSA-N	624.716	8.164	50	50	KKGA	
C[C@H](C(=O)Nc1ccc(Oc2ccc3ccccc3c2)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239164960	NFMBRBVIGTZMCM-UTIWTXOQSA-N	612.318	5.737	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c1	2531294	OPGKTRVZVCCTDZ-QXUDOOCXSA-N	598.080	6.586	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2542944	CKRONRPLVUYBRF-HIWRWHBISA-N	554.817	5.899	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl	2543728	QXHGMEQOLKMYSX-KPGMTVGESA-N	553.829	7.209	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	2543729	RKRSUQJVZBXBET-KPGMTVGESA-N	598.280	7.318	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2-c2ccc(C)cc2)cc1	2696072	ONKOXBJQMNTBIS-ALQBTCKLSA-N	585.774	6.794	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4230012	GRNYGNGBTHMVHD-HPNXWYHWSA-N	552.634	6.801	50	50	KKGA	
C[C@@H]1[C@@H](c2ccccc2)[C@@](C(=O)c2ccccc2)(c2ccccc2)OP1(c1ccccc1)(c1ccccc1)c1ccccc1	216175260	MVTYKNSHIPSGHL-SERHZDIVSA-N	590.703	8.412	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccccc2)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	229909441	RIVOCWVLNAQVDC-SGIRGMQISA-N	578.037	5.945	50	50	KKGA	
O=[N+]([O-])c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc(Cl)cc1)N2	229978032	VIKSXUJRLQLIDG-NCIBMYPZSA-N	516.406	7.195	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3cccc(Br)c3)C3=C2C(=O)CCC3)cc1COc1ccc(F)cc1	2089772	IJGAMFYSILRTOO-NDEPHWFRSA-N	574.450	6.481	50	50	KKGA	
CCOc1cc(C(=O)N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)cc(OCC)c1OCC	2089858	RGUXBVUTRBVPMS-VULFUBBASA-N	501.923	5.468	50	50	KKGA	
COc1cc(COc2cc(CBr)cc(OCc3cc(OC)cc(OC)c3)c2)cc(OC)c1	2525319	RLACLNXCSSBIKS-UHFFFAOYSA-N	503.389	5.774	50	50	KKGA	in-vitro
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(N)=C(C#N)[C@H]2c1ccc(Br)cc1	3666906	MHIVCJPRRWAXNU-XMMPIXPASA-N	547.522	6.592	50	50	KKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4258739	LBGUYVDWWJYNAL-ODNPBWNPSA-N	595.030	6.552	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4261033	YZPMMAXVWWTUBM-VTNSRFBWSA-N	666.859	5.505	50	50	KKGA	
C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	4355248	URQQEHVUBADVTF-WOLHVBPDSA-N	502.310	5.038	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	4372815	OYBRBVYYHINNKV-NXYZXBHKSA-N	501.764	5.239	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(Cl)cc3)n2-c2ccccc2)cc(OC)c1OC	100318034	NWASYMFWWGOFGR-STBIYBPSSA-N	552.056	5.246	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2ccc(OCC)c(OC)c2)cc1OC	102314873	ZWBDAJWPJWYKPO-RWRHWQIFSA-N	554.688	5.222	50	50	KKGA	
CC[C@H](C)O[Si](O[C@@H](C)CC)(O[C@H](C)CC)O[Si](C)(O[Si](O[C@@H](C)CC)(O[C@H](C)CC)O[C@H](C)CC)O[Si](O[C@H](C)CC)(O[C@H](C)CC)O[C@H](C)CC	247515711	JTMGSJWZRADOSX-XBVTZRNHSA-N	833.411	10.248	50	50	KKGA	
CCO/C(=C\C=C\C(=N\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(OC)cc1	409415925	QODGRWQNLKCVSK-BOBLWEOUSA-N	568.677	8.027	50	50	KKGA	
COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)N3CC[C@]4(C)[C@@H](Br)[C@H]4C3)ccc2Cl)cc1	2325846831	RJTQJFLERWYPGN-KHGZIGHDSA-N	603.966	5.990	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)C(=O)Nc1nnc(-c2ccccc2)s1	2532195	QHFNYHHUPDBZHX-OKCVXOCRSA-N	556.003	5.320	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1)c1ccccc1F	2553358	IYTDLZDLUAPXNV-KBVAKVRCSA-N	502.929	6.041	50	50	KKGA	
CC1=C(C(=O)Nc2ccc(Cl)cc2Cl)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(F)cc2)N1	1113018	YKKIMQCXEVPYJA-XMMPIXPASA-N	557.434	6.432	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)n2-c2ccc(C)cc2)cc1	1763587	LJFDKSXMIPJPCS-MZJWZYIUSA-N	521.002	5.355	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C/C(C)=C/c2ccccc2)nnc1-c1ccc(Br)cc1	2385202	ILIBZMIVGKODKX-VZOOWQHQSA-N	510.461	5.581	50	50	KKGA	
COc1cc(C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc(OC)c1OC	2530457	RJBKCXSMUVRCND-OKCVXOCRSA-N	518.953	5.502	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	2544105	WPWNPYDUTLSEKI-JNIZBEHLSA-N	528.992	6.056	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)/C=C/c1ccccc1	4335609	XFMYFNAZCNGHKT-YZAFVOBISA-N	550.611	5.811	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1	102272639	DLCWJJLBYGRGPB-KBVAKVRCSA-N	550.483	5.928	50	50	KKGA	
CC(C)(c1ccccc1)c1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@@H]5Br)[C@@H]4C3=O)cc2)cc1	239121174	JLYYHAXYIRGYLC-KDXDQFODSA-N	609.358	7.087	50	50	KKGA	
O=C(O)[C@@H]1[C@@H]2C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]2c2cc(Cl)cc3c2N1C[C@H]1CC=C[C@@H]31	239432761	WJEJCBPKPWKMSC-BQCDPZIDSA-N	517.434	6.067	50	50	KKGA	biogenic,in-vitro
COc1cc(/C=N/NC(=O)COc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530570	XNEDSOGJCFTMIP-KKMKTNMSSA-N	552.208	5.513	50	50	KKGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2531388	QGEUMPVPYJNDJS-FJEPWZHXSA-N	536.371	5.463	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc3ccccc3c2)cc1OC	2553524	LLUYGJRNMITEQM-HNSNBQBZSA-N	534.568	5.759	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	3113986	RGDCUUBMHZIDQJ-RPPGKUMJSA-N	569.182	5.346	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])cc1	4335777	ZXDOKKRZRUVLHV-UNIYSIPVSA-N	527.533	5.284	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)[C@@H]1c1ccccc1Cl	8424360	VIQFLTCPGKAGHE-QFIPXVFZSA-N	516.848	5.759	50	50	KKGA	
C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)cc1	8455921	MJTGAJSXUWZPFD-KXVDBBMMSA-N	546.853	5.013	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	43190667	XIJWREXCYRBXQD-RDRPBHBLSA-N	520.010	5.484	50	50	KKGA	
COCc1cc(C)nc2sc(C(=O)N/N=C/c3c(C[C@@H]4CC(c5ccc(Cl)cc5)=NO4)c(OC)c4c(c3OC)OCO4)c(-n3cccc3)c12	150411762	SVMZYFZRAULRLP-MUIKSXPSSA-N	702.189	6.441	50	50	KKGA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2[C@H](Br)[C@@H](O)[C@]2(C)[C@H]4[C@H](C[C@@H]32)O[C@@]2(OC[C@H](C)C[C@H]2Br)[C@H]4C)C1	257358395	TYQUSOUQHXGPHF-ULRCEFCOSA-N	632.474	6.082	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)sc2c1CCCC2	2521114	FIFIYFGXXFMIPS-AMVVHIIESA-N	588.469	5.418	50	50	KKGA	
Cc1ccc(C(C)C)c(OCc2ccc(C(=O)NNC(=S)Nc3ccc(Br)cc3)o2)c1	2852616	YJGDYWMQVBGMGW-UHFFFAOYSA-N	502.434	5.684	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1Cl	4330154	ZVNDYGYGDLUWEE-PUHLOBNQSA-N	645.282	6.827	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	4355304	PFKBNQOTMHJZRR-PSPWXJSPSA-N	556.229	6.446	50	50	KKGA	
N#CC1=C(S)N[C@](O)(c2ccccc2)[C@H]([n+]2cccc3ccccc32)[C@@H]1c1ccc(Cl)c(Cl)c1	33899300	ZKHAPVKIJFZIOU-SLQPCKNISA-O	505.450	5.872	50	50	KKGA	
C[C@@H](Oc1ccccc1Br)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	102309532	GIAVGBHOXYKFGC-LYIFJOSZSA-N	557.853	6.454	50	50	KKGA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Cl)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	118918085	FOKBFEZNNMIQGR-VMBVUWHXSA-N	505.227	9.491	50	50	KKGA	
Cn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)NN=Cc1ccccc1OCc1cccc(Br)c1	245241165	YIPVFNVWNPKVBK-UHFFFAOYSA-N	599.942	5.665	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(Cl)Cl)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@H]1C2	252512505	RLXPMEFDXSZYBY-FZFIKXMHSA-N	522.494	6.246	50	50	KKGA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(=O)CBr)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C	257348952	KHVIWBCFNVESQF-WNHJNXMWSA-N	507.597	8.024	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3Br)nnc2-c2ccccc2)cc1	2341409	GGFILNFSSHEBID-CVKSISIWSA-N	506.429	5.248	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)ccc3F)n2-c2ccccc2)cc1	2349944	LNBDFHFYPPLFCJ-MZJWZYIUSA-N	540.418	5.087	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cccc(Cl)c2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	2531252	PAQAFPXAIIBBCX-IPBVOBEMSA-N	542.202	6.057	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2cc(C)ccc2C(C)C)cc1OC	2552963	BOEYRKONBPEMGK-DPNNOFEESA-N	540.616	6.037	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1	2761853	GVCPCCHAYLMYSC-AZLHWDLWSA-N	536.626	7.043	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3Cl)n2)ccc1OC(=O)c1sc2ccccc2c1Cl	4229803	HWSOUJLPXGRXRN-HIWRWHBISA-N	613.910	7.098	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2OCC)cc1	4232035	UUXHJGWSZRNOIG-RUMWWMSVSA-N	587.654	5.268	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4327062	DGVMTYYECVPBTF-BVDLXKEDSA-N	577.862	6.906	50	50	KKGA	
COc1ccc2cc(OCC(=O)N/N=C/c3ccc(OC)c(OCc4ccc(F)cc4Cl)c3)ccc2c1	13322128	ZAJRVPGIJKUOAI-IBBHUPRXSA-N	522.960	5.758	50	50	KKGA	
Cc1ccc(OC2=NP(Oc3ccc(C)cc3)(Oc3ccc(C)cc3)=NC(c3ccccc3)=C2C#N)cc1	15636932	DSBAEPFVKLVWER-UHFFFAOYSA-N	519.541	8.442	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3cc(I)cc(I)c3O)n2-c2ccccc2)cc(OC)c1OC	150431018	UMAROOHGEROEMM-VFLNYLIXSA-N	771.375	5.117	50	50	KKGA	
c1ccc([P+](Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c3ccccc23)(c2ccccc2)c2ccccc2)cc1	169717069	FDOBPOPOQHCEPS-UHFFFAOYSA-N	678.796	9.828	50	50	KKGA	
C=C(C)C(=O)OCCC[Si]12O[Si]3(CC(C)C)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170173056	CVYLJMBNVJQTGW-UHFFFAOYSA-N	943.651	8.866	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1	2391637	BWZFJGLKFKQRCP-RWPZCVJISA-N	514.365	5.090	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	4330878	VEHUHLOJNXUMKQ-XNJNRSFUSA-N	526.203	6.437	50	50	KKGA	
N#C/C(=C/c1cc(Cl)cc(Cl)c1O)C(/C(C#N)=C\c1cc(Cl)cc(Cl)c1O)c1ccc2c(c1)OCO2	5086477	IFRXMHLFSUFTJL-SLUYGBRESA-N	560.220	7.738	50	50	KKGA	
ClP(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1	100033050	QMTYWEYUVVWPQL-UHFFFAOYSA-N	574.044	7.763	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2-c2ccccc2)cc1OC	101123277	VFOQMJQEFINWEZ-ALQBTCKLSA-N	601.773	6.495	50	50	KKGA	
C=CCc1cc(/C=N/NC(=O)CSCc2cccc(Br)c2)ccc1OCc1ccc(Br)cc1	101329063	VUVZDVWRONUYND-WKULSOCRSA-N	588.365	6.903	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1cc2ccccc2cc1O	2520113	ZHTLVPNSCKGOFU-XICOUIIWSA-N	538.607	6.741	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3cc(Br)ccc3OC(=O)c3ccc(C)cc3)cc2)cc1	4360597	KDRTWOIBJLYCPX-KCSSXMTESA-N	557.444	6.628	50	50	KKGA	
O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	33353485	POEMDRMMUOZWNE-DPNNOFEESA-N	612.586	5.538	50	50	KKGA	
CC(C)[C@@H]1CSC(=S)N1C(=O)C[C@H](O)[C@@H](C)[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	169836258	BZIRWJNECOADCM-NAVOZUGXSA-N	592.073	7.841	50	50	KKGA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)c1	239254588	YLBUNEVLWJEHOD-BXGHGINQSA-N	569.334	5.731	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1	2542729	UELOSMVEDCOCQT-CCVNUDIWSA-N	550.236	6.528	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	3658088	VPORCSDGPDVFQE-LQKURTRISA-N	503.352	5.351	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc3ccccc3n2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210308	MXSQZDKPDYACIZ-WKULSOCRSA-N	515.978	6.095	50	50	KKGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)c1	4230319	VJFQEXBHUOXGPZ-HSMMEIGESA-N	625.479	5.717	50	50	KKGA	
Nc1c(Br)cc(Br)cc1C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	4231469	ZFQVVNXSNWTLFW-KBKYJPHKSA-N	643.073	5.382	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)sc2c1CCCC2	4260306	FRTQDTPDUHKRDY-KCSSXMTESA-N	569.639	5.265	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4282160	XXSAUBPBLGHLTH-JQWVEEHXSA-N	636.340	7.291	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1	4283063	ITSRJRKXMBVYAO-ALQBTCKLSA-N	621.495	5.951	50	50	KKGA	
Cc1ccc(-c2nnnn2/C(=C\c2ccc(Cl)cc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	102300273	HHCYSKIUQFKMAY-INKHBPHZSA-N	558.045	7.252	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	102301572	GRRVHBNWAIGOLY-VFCFBJKWSA-N	548.465	6.881	50	50	KKGA	
COC(=O)c1cc2c3c(cc(OCc4ccccc4)c2n1C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C[C@@H]3CCl	137172121	OGQAYVUPTQRFRK-IBGZPJMESA-N	571.070	6.868	50	50	KKGA	
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	150608026	NULISANQNJGTIE-FABQOPTDSA-N	625.135	6.659	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccccc1OCc1ccc(Br)cc1	2521690	BIHBPPAGZBEMKC-RPPGKUMJSA-N	508.199	5.864	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2543739	VUDAHHMVPCBJTJ-VTNSRFBWSA-N	593.861	6.673	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4261222	OWDKGLVLXDYWNL-KVAAJVFYSA-N	675.948	6.878	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1	102283411	TXHNWUMQNTXBLL-AWSUPERCSA-N	515.138	8.469	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1	102294892	MOFJBSDKVOTIJJ-QNKGDIEWSA-N	580.571	6.789	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1	102316644	DRQAFOWKOYCKBY-AWSUPERCSA-N	507.675	6.173	50	50	KKGA	
Cc1ccc(NC(=O)CS/C(NC(=O)c2ccccc2)=C(\C#N)[C@@H](CC(=O)c2ccccc2)c2ccccc2Cl)cc1Cl	150453278	IBIALBOUHGLZJF-JYRNAXQSSA-N	628.581	8.196	50	50	KKGA	
CCOC(=O)C1=C(CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)OC(N)=C(C#N)[C@@H]1c1ccccc1Br	150456779	POVXXWVFYNTJRZ-SANMLTNESA-N	648.608	5.849	50	50	KKGA	
Cc1c(NC(=O)CCCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)ccc(Br)c1Cl	239254586	YLABJBGWIRKLOW-VNUXUXBQSA-N	639.610	5.688	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	4360328	SOIHYUVINIKKCJ-NXYZXBHKSA-N	501.764	5.239	50	50	KKGA	
c1ccc([P+](Cc2cccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2)(c2ccccc2)c2ccccc2)cc1	100516839	HTHKLYJSULLEOY-UHFFFAOYSA-N	628.736	8.675	50	50	KKGA	
O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(O[C@H]2OCCO[C@@H]2Oc2ccc(C(=O)N/N=C/c3ccc(Cl)cc3)cc2)cc1	150421020	MLPKIYDBTAYESS-XTNQEFOUSA-N	633.488	5.678	50	50	KKGA	
CCOc1cc([C@@H]2[C@@H]3C[C@@H](C(C)(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c(Br)cc1OCC#N	169620291	DUADNVSFVGJIDO-GXYVPTEVSA-N	534.458	5.616	50	50	KKGA	
C[C@@H]([C]1[CH][CH][CH][C]1c1ccccc1P(c1ccccc1)c1ccccc1)P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	169731014	KPEGPBSDYBZSDZ-VWLOTQADSA-N	809.591	11.165	50	50	KKGA	
O[Si](c1ccc(-c2ccccc2)cc1)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1	169818553	ZPUOOELCBXBZSG-UHFFFAOYSA-N	504.705	6.647	50	50	KKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)cc1	2907345	CYZLLGFCXYKLTD-RUMWWMSVSA-N	502.574	5.782	50	50	KKGA	
O=P(O[C@H](c1ccccc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F)(c1ccccc1)c1ccccc1	3144361	RWIHAKPWOCEZAR-AUSIDOKSSA-N	554.345	6.868	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(OC)cc1	4232256	XFQZKIXNLJBWTH-UZWMFBFFSA-N	587.654	5.186	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4283220	MKGZDTVHYPWLEM-QNKGDIEWSA-N	534.568	5.383	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)sc2c1CC[C@@H](C)C2	4293272	OYVADHIOCQYGRS-MUUPNBPSSA-N	598.077	5.020	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4347190	JLARSMQTDMAUMI-MUUPNBPSSA-N	541.818	6.937	50	50	KKGA	
COc1ccc(C(=O)Oc2ccccc2/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c2ccccc2OC(=O)c2ccc(OC)cc2)cc1	4527884	JHZLWJWUMACKDP-FCUXNWHZSA-N	692.769	6.473	50	50	KKGA	
COc1ccc(C(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3c(Cl)cccc3Cl)cc2)cc1OC	8454803	HTPWXZZKNATFNC-WKULSOCRSA-N	500.382	5.346	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(-c3ccccc3)cc2)N1	59706097	WRKNLUDFHCWWSP-HKBQPEDESA-N	561.732	7.674	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1	102280805	PWDYSWOHHTYNHG-GZZLJNBRSA-N	537.701	6.182	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cc(I)cc(I)c3O)nnc2-c2ccc(C(C)(C)C)cc2)cc1	150392188	UKJRIOMCHFNXMP-IBBHUPRXSA-N	751.432	6.697	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	150637492	GCYZVHNPTLNGFV-CHSHITCJSA-N	722.990	7.650	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC[C@H](Br)[C@H](Br)CCCCCC	504588078	MPQPFPFIGLVSQR-VQUMTSNNSA-O	920.907	12.771	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Br)c3)n2-c2ccc(C)cc2)cc1	1742897	XEOCNIMEGDOYIL-JFLMPSFJSA-N	520.456	5.556	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1	4259073	CSLANGRVULUFRO-ATZGPIRCSA-N	628.306	7.218	50	50	KKGA	
CC(=O)Oc1ccc(/C(C)=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1	5359654	NGOZAOMMJRWOGP-STBIYBPSSA-N	507.015	5.296	50	50	KKGA	
O=C(c1ccccc1)[C@H]1O[C@](CCl)(c2ccccc2)[C@H](C(=O)c2ccccc2)O[C@]1(CCl)c1ccccc1	107516028	JRTZNGJUZGKFAY-VWPRMMSESA-N	545.462	6.805	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CCCOC[C@@H](O)CO)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170157433	DXYPXQNYEYJHJT-XXQJKYTGSA-N	949.655	7.117	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	252394409	JIMKMDDRROAWOA-CXLXCHCKSA-N	546.432	7.204	50	50	KKGA	
CC(C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C[C@@]2(C)C=C[C@H]1C[C@@]2(O)/C=C/[C@H](C)COCc1ccccc1	257358253	SKVIFVQYJRCLER-SSMVQJKLSA-N	554.932	9.193	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4cccc(Br)c4)ccc32)ccc1OCc1ccccc1	1857800760	LXEAFPNTKTUBMM-PMERELPUSA-N	633.520	6.413	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccccc1C(F)(F)F	1771110	CAXXTMARADXKEP-PGGKNCGUSA-N	502.996	5.745	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3I)cc2OCC)cc1	2531771	CECOWEXJVFGSGN-JVWAILMASA-N	558.372	5.072	50	50	KKGA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2544168	ABAXBBXZWOEDBH-ZKJHFGPLSA-N	536.209	5.893	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210095	YMGPYGULHRHYSO-JHEIKYNZSA-N	615.107	7.279	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(C)cc2)cc1Br	5359132	OKOZLKGCAIQGMS-MZJWZYIUSA-N	523.456	5.407	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Br)cc2Cl)C2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])s1	12428444	NKUGLSCJZIGOHI-SFHVURJKSA-N	505.781	5.377	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)c(OC)c1	102285203	KGBRBGLYHZVGQK-PPOKSSTKSA-N	616.597	6.944	50	50	KKGA	
N#CC1=C(SCC(=O)NCc2ccccc2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	245295512	GLMGARYNSYHAJX-JCYRPKCISA-N	592.064	5.623	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](Br)[C@H](Br)C[C@]4(C)[C@@H]3CC[C@]12C	257348942	KFRQNXHOVDCRIV-BNLVDJOFSA-N	530.473	9.245	50	50	KKGA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C	257359121	YNWYOSBEGUAVTN-PWQYDSKESA-N	525.524	5.719	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc1OC	714754	VPYGBEQKJSBANC-RUZDIDTESA-N	500.624	5.211	50	50	KKGA	
O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cc(-c2cccc(Br)c2)nc2ccccc12	2089782	WVIYWZSXPGUHQM-ZCTHSVRISA-N	522.402	7.221	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1	4295626	PEUQCKWOOXADKF-RPPGKUMJSA-N	521.198	5.424	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	4366139	FZRMWDBTCHJAEN-JNIZBEHLSA-N	573.443	6.165	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1	16676322	XELRCRRFWFLATO-QFIPXVFZSA-N	512.385	5.258	50	50	KKGA	
CCCCCCCCN(CCCCCCCC)c1ccc(/C=C/C2=CC(=C(C#N)C#N)C=C(/C=C/c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)O2)cc1	150622468	OFYIDFQAWVRHCN-CFTRLRGZSA-N	827.299	16.610	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@]3(CC[C@]4(OO3)[C@@H]3CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)C[C@@H](O)[C@@]42O)C1	257349500	OPAXDOLIIPLMGB-DFTUPKHXSA-N	506.724	5.578	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)c1ccc(NS(=O)(=O)c2ccccc2)cc1	2532199	GQYRCZGEXPILQL-FMFFXOCNSA-N	584.053	6.277	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(-c2ccccc2)cc1	2604868	YFKXTOVEUKVTRM-KCSSXMTESA-N	558.494	7.151	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(F)cc1	4230314	KRKQJWKCDXONTC-HNSNBQBZSA-N	533.563	5.346	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4259160	UKBWJOFGBMYBFB-UACWCTJZSA-N	678.749	6.858	50	50	KKGA	
O=C(N/C(=C/c1ccc([N+](=O)[O-])cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	100470489	NBSPCNALNWVYMO-MKCFTUBBSA-O	529.556	6.317	50	50	KKGA	
BrCCCCCCCCC1(CCCCCCCBr)c2cc(Br)ccc2-c2ccc(Br)cc21	150409962	FZUIEJIIPUIOSG-UHFFFAOYSA-N	692.212	11.339	50	50	KKGA	
C[C@H]1CCC=C(C#N)[C@]1(C)CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C	169832132	CZQBUCGCQZWIOO-YOPOIKKUSA-N	531.813	6.940	50	50	KKGA	
CC1(C)[C@H]2C[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC1=C(O[Si](C)(C)C(C)(C)C)C=CC[C@H]1[C@@]3(O[Si](C)(C)C(C)(C)C)C2	216525796	VZTMADUTQRLTCJ-IWRBFYLRSA-N	619.168	11.075	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(F)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	229918140	HPZGEMYPFDZCEL-VUGKQVTMSA-N	593.507	8.657	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Cl)CC)CC[C@]4(C)[C@H]3CC[C@]12C	409414185	QPRLUWUASKOVRZ-NDFSOEDJSA-N	507.268	9.962	50	50	KKGA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C	1857525080	AFNDTSIACJAGSO-XHCRWNFKSA-N	551.768	9.808	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1F	2359215	VHDFFPKPKPNMOR-UVHMKAGCSA-N	500.386	5.623	50	50	KKGA	
O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]n1	2366032	ASSCCUDTPOQNDJ-HNSNBQBZSA-N	537.019	6.652	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc(Br)c1O	2704747	DSRPODHLQXVMTJ-XODNFHPESA-N	586.899	5.615	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)cc2OC)cc1	4230349	DLYGFQBCZMLPNI-QLQYKETESA-N	643.096	6.088	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4282397	MDVUOQWHQFIGGF-MDWOLZEUSA-N	585.491	7.343	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Br)cc3)cc2OC)cc1	4347206	MFINCWXIHSZZEA-OJPXDDBDSA-N	555.425	5.383	50	50	KKGA	
CC(C)(O[P@@](=O)(Cl)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl	101021827	ZKUJQVGFURVFPU-HKBQPEDESA-N	535.175	7.676	50	50	KKGA	
COc1ccc(OCc2cccc(Br)c2)c(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1	150391519	ACQBLMQNBDONCG-HNSNBQBZSA-N	628.552	6.527	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(OC)c(Br)c3)nnc2-c2ccc(C)cc2)cc1	1878136	FNWDANROQHIFJZ-RWPZCVJISA-N	566.481	5.265	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2cccc(Cl)c2Cl)ccc1OC(=O)c1ccc(Cl)cc1	2531655	LWTAFPHLEDGWKG-XODNFHPESA-N	521.784	5.794	50	50	KKGA	
O=C(NNC(=S)Nc1cc(Cl)ccc1Cl)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F	2793252	AQWMWCRZTPWZEC-NVXWUHKLSA-N	511.385	5.184	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Br)ccc1OC(=O)c1ccccc1	2840963	YHRQSBLFBOPPRM-SIBVEZHUSA-N	541.401	5.877	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c(C(C)C)cc1Br	4282076	PBJCRYAXQKNJOK-IPPBACCNSA-N	588.296	6.392	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	4296249	CXHHIEXPFWJQSJ-RMHLZVGTSA-N	529.036	6.902	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1	4302895	JDUHSWRELNDCMR-WCMJOSRZSA-N	626.301	6.512	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4327156	NPXBADLSVJWFAT-UIUUPTCRSA-N	537.399	6.292	50	50	KKGA	
O=C(CCCCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	4527855	SENLTZWGRHLLDF-FXBANDFYSA-N	673.553	6.983	50	50	KKGA	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC	60292041	LVWSCSGKAPKSBZ-CLFAGFIQSA-N	659.137	15.252	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)COc2ccc(C)cc2)cc(OC)c1OC	150352454	LGNHAGBJSSGZGE-VFLNYLIXSA-N	636.293	5.294	50	50	KKGA	
CC1(C)[C@@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	150500046	SDHSJQVLSHXOFZ-JGDNWYNXSA-N	645.676	6.322	50	50	KKGA	
C/C(=C\CC[C@H](C)C[C@H](CI)O[C@H]1CCCCO1)COCOCC[Si](C)(C)C	169831897	PBHPBLUBUKPSPA-FRQLAPBNSA-N	526.572	6.415	50	50	KKGA	
N#CC1=CN2[C@H](C=C1)[C@H](C(=C(C#N)C#N)c1ccccc1)[C@@H](c1ccc(Br)cc1)[C@@H]2C(=O)c1ccccc1	226947462	WPNWFDHBIAIXKW-PMFUCWTESA-N	557.451	6.563	50	50	KKGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc2[C@@H]1c1c(F)cccc1Cl	1775976446	MSVYMKPSMXJSDU-FQEVSTJZSA-N	535.778	5.227	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1cccc(Cl)c1Cl	2521833	JTBROQAXBFVKEP-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Br)cc1	4232020	TXNBFOYUPGXMNK-OCSSWDANSA-N	612.889	5.886	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1	4232280	IROLPXWSNCRYSP-UZWMFBFFSA-N	636.524	6.022	50	50	KKGA	
O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4258804	DEVNZIPAMIBABX-XZYGTATASA-N	564.045	5.652	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	6088207	KYBRGHCVEQPNFE-FMFFXOCNSA-N	584.053	6.277	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1	8818294	JLBAHXXAXRLACJ-OGLMXYFKSA-N	514.611	5.382	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccc(OC)c(OC)c3)ccc3ccccc23)cc1	25783745	XWQQMFORVFBSCK-ZCTHSVRISA-N	512.562	5.629	50	50	KKGA	
O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100695007	KHAMUAPQDJPFHS-UHFFFAOYSA-N	580.648	6.544	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	102280827	IMGYYIZJUVUUIU-HWLOXFRGSA-N	592.180	7.980	50	50	KKGA	
C=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	195908445	MDDUHVRJJAFRAU-YZNNVMRBSA-N	582.914	9.058	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)C(Cl)Cl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257348391	FFSDQBPIYFOSQY-DDJLYKPYSA-N	539.672	9.459	50	50	KKGA	
CCC[C@H](Br)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1	1772492833	HNLMHAUNUCSDSQ-ZIIPLPJKSA-N	549.678	9.503	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	1432027	WQDPBHWJSKWQDV-RUZDIDTESA-N	503.480	6.239	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3Cl)n2-c2ccccc2)cc1	1825738	WUUKDOJOVQTXMT-STBIYBPSSA-N	504.059	6.128	50	50	KKGA	
COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc(OC)c1OC	2530125	GAFSOHAXNHMLLV-UVHMKAGCSA-N	503.338	5.002	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)cc1	2532284	YIBRCHYRXSQTQG-ZCTHSVRISA-N	500.982	6.655	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1OC	4296171	OBDWKLGOPGBAKK-LYIFJOSZSA-N	561.816	5.257	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/C(Br)=C/c1ccccc1	13208750	JGGJUKZZMKMPFL-KNGTWFMJSA-N	505.441	5.715	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OC)c(OCc4ccccc4)c3)n2-c2ccc(Cl)cc2)cc1	100851919	LDVLJBSDESAXSK-ALQBTCKLSA-N	614.127	6.426	50	50	KKGA	
CC(C)(C)[Si](Oc1c2c(c(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c3c1[C@H]1C=C[C@H]3O1)[C@H]1C=C[C@@H]2O1)(c1ccccc1)c1ccccc1	169838322	PHFBUKZCOHJUCH-KMJUKGKLSA-N	719.042	8.929	50	50	KKGA	
Cc1ccc([C@@H](O[Si](C)(C)C)C(n2nnc3ccccc32)(n2nnc3ccccc32)n2nnc3ccccc32)cc1	195813043	FIMPTCYQGNUJAS-GDLZYMKVSA-N	559.710	5.529	50	50	KKGA	
O=C(CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)Nc1ccc(Cl)cc1Cl	239038992	FGLFDHZGWFMNKM-JYUSNPHGSA-N	581.132	5.270	50	50	KKGA	
CCc1ccc(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2543313	USYKFWPVXNCPPK-WCMJOSRZSA-N	534.399	6.017	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc4ccccc4c3)cc2OCC)cc1	4347385	POPNJRFGWGPWSM-MAZFOTSLSA-N	526.589	5.774	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OC)c1	102317043	CJXPYNFAUTWYGH-GZZLJNBRSA-N	537.701	6.182	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)[C@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1	150408848	KEPWSFRHPXPUEO-ZEVJAHDQSA-N	626.509	6.907	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](N3C=C[C@@H](NC(=O)c4ccccc4)N(C)C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	197366667	NYYLNLXPSZHDLV-VGSUIURNSA-N	780.007	7.126	50	50	KKGA	
C[C@@H]1[C@H](c2ccccc2)[C@@](C(=O)c2ccccc2)(c2ccccc2)OP1(c1ccccc1)(c1ccccc1)c1ccccc1	216175350	MVTYKNSHIPSGHL-CWLLQHKOSA-N	590.703	8.412	50	50	KKGA	
Cc1c(Cl)cccc1N1C2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccc3c(c2)OCO3)C(C#N)=C1n1cccc1	1432011	AWVWZZBOXRXXQL-MHZLTWQESA-N	512.009	6.818	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc(OC)c1O	2090038	FLLXPJCRFDLORR-MZJWZYIUSA-N	506.356	5.151	50	50	KKGA	
N#CC1=C(SCC(=O)N(c2ccccc2)c2ccccc2)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1F	13174762	PZJXRIXQFYSRGX-NDEPHWFRSA-N	509.606	6.353	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(NC(C)=O)cc3)NC(C)=C2C(=O)Nc2ccccc2)ccc1O	59602875	UOJNAPOVEYETSB-GDLZYMKVSA-N	583.670	5.066	50	50	KKGA	
O=C(c1ccccc1)[C@@](O)(C[C@@H](c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	101011075	FTGQPZXMPBKYTM-GKCOYCRUSA-N	577.684	7.883	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1	102266690	NIEKNLLEXJWDMR-AJBULDERSA-N	544.534	6.515	50	50	KKGA	
CC1(C)[C@H]2CC=C(O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H]1[C@](O)(O[Si](C)(C)C(C)(C)C)[C@@H]([Si](C)(C)C)CC[C@@]1(C)C(=O)C2	169832963	ZYFOOOOWGOUCDH-ZFOZRHNVSA-N	609.129	9.752	50	50	KKGA	
C/C(=C\[C@H](C)C[C@H](CI)OC(=O)/C=C(\C)[Sn](C)(C)C)OCOCC[Si](C)(C)C	169837829	GSBADCQWTMNWCJ-MXLCQTHBSA-N	631.256	6.416	50	50	KKGA	
CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)[C@@H](CCCNC(N)=O)C(N)=O	217396766	RFBGUFDKKIFDDF-PXLJZGITSA-N	766.808	5.509	50	50	KKGA	
CCN(CC)C(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc([N+](=O)[O-])cc1)N2	229903079	WZBLEGNQVBQJFL-KNQFCDCNSA-N	581.094	7.024	50	50	KKGA	
CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OCc4c(F)cccc4Cl)cc2)C(C#N)=C(N)O3)cc1OC	718519	SKXQTCKEGWTBHN-RUZDIDTESA-N	546.986	6.074	50	50	KKGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542872	SUIUNWLJDVQQDR-KNBZMSCYSA-N	569.228	5.408	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2Br)cc1OC	2553563	WDOGHWLMTXPKMU-MUFRIFMGSA-N	533.378	5.603	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	4302914	NYSNAFZESIBNBJ-LLKOYHOCSA-N	559.062	6.814	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4355403	LMGBYEXHONGKEK-WKULSOCRSA-N	582.248	6.113	50	50	KKGA	
BrCc1ccc(/C(=C(\c2ccccc2)c2ccc(CBr)cc2)c2ccccc2)cc1	113042738	GHZTXESUSOBGAM-BYYHNAKLSA-N	518.292	8.484	50	50	KKGA	
CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@@]2(CCc4cccc(C5=N[C@@H](Cc6ccccc6)CO5)c42)CC3)cc(C(C)(C)C)c1	169619637	UAWQRALEHCBVCD-QVROPDMNSA-N	788.113	12.201	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@]12CCC[C@H]2O[Si](C)(C)C(C)(C)C	169836788	SOAWQOPUJOUNAY-BBRCJUOPSA-N	519.839	6.031	50	50	KKGA	
CCCCC[C@H](Br)[C@H](Br)C[C@@H](Br)[C@H](Br)CCCCCCCC(=O)O	253476006	HTORNZPNCYXGMR-YLFCFFPRSA-N	600.068	7.826	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc3ccccc3c2Br)c1	4354659	HHPUEHWUXMLLRQ-DPNNOFEESA-N	567.439	6.812	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(Cl)cc1Cl	4530638	IYVFQFOELFZAQH-RWPZCVJISA-N	575.319	6.636	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2cccc(Br)c2)=C(C#N)[C@@H]1c1ccc(Br)cc1	100541581	IRZBNRFTLYIBHX-QFIPXVFZSA-N	546.284	6.113	50	50	KKGA	
CC(C)(C)[Si](C)(C)OC[C@H]1CC2(OCCO2)C(Cc2ccccc2)=C[C@@]1(Cc1ccccc1)S(=O)(=O)c1ccccc1	169829469	SPULGTDHJKKOPW-QIKUIUABSA-N	604.885	7.396	50	50	KKGA	
C=C[C@@]12CC[C@@H]([C@@H](OCc3ccc(OC)cc3)[C@]1(O)/C=C\C(=C)CCO[Si](CC)(CC)CC)C2(C)C	169835431	RRDHKAQZZQSCQY-UNULYDPLSA-N	512.807	7.458	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	1432015	VRIOSIQRYJFWDO-RUZDIDTESA-N	514.379	5.983	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)cc1	2520076	HQZFZBMOZALTBI-PPOKSSTKSA-N	530.628	6.671	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(N)N(c3cc(C(F)(F)F)ccc3Cl)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	2520958	WXXNCSRDLLCABJ-HSZRJFAPSA-N	561.988	6.325	50	50	KKGA	
CCOC(=O)c1ccc(-c2ccc([C@@H]3C(C#N)=C(N)N(c4ccc(Br)cc4C)C4=C3C(=O)CCC4)o2)cc1	2762780	FAAXVCZHDAFJDO-MHZLTWQESA-N	572.459	6.499	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)cc1	4230209	CMCHJABNLUVPIB-HPNXWYHWSA-N	600.679	5.978	50	50	KKGA	
OC[C@H](I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681681	WNOHMWCTVWXSJC-GSVOUGTGSA-N	604.038	6.182	50	50	KKGA	
CCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(OC)c1	102309943	RGBKAYPGCYGULF-OGLMXYFKSA-N	501.048	6.983	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)CNc2cccc(C)c2)cc(OC)c1OC	150353390	ZJSMNVXGCGWDRV-VVEOGCPPSA-N	635.309	5.327	50	50	KKGA	
O=C1OC(=O)[C@@H]2[C@H]1[C@@H](c1ccc(Br)cc1)N(c1ccc(Cl)cc1Cl)C21C(=O)c2ccccc2C1=O	227195163	FMQCFIUDMIRRCJ-PCCBWWKXSA-N	571.210	5.451	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CI)CC[C@]4(C)[C@@H]3CC[C@@]12C	257350141	UZTFVVKXFMOMLY-VOGQUFBPSA-N	556.613	8.455	50	50	KKGA	
COC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccc(Br)cc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCCC2	2188820	NQUKYHNUXVFHTI-HSZRJFAPSA-N	580.548	6.507	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccc(Br)cc1	2553174	UYGPLLDEBQGDPU-IPPBACCNSA-N	542.216	6.892	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CCC3)cc1COc1ccc([N+](=O)[O-])c(C)c1	2843559	MIHNYOPNGXITQH-LJAQVGFWSA-N	571.033	6.449	50	50	KKGA	
Cc1cccc(CBr)c1-c1cc(-c2ccccc2)cc(-c2c(C)cccc2CBr)c1	3132231	DLLXNZPJGVJVKG-UHFFFAOYSA-N	520.308	9.094	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1cccs1	25623243	OKSDHBBNEBGRRY-BUVRLJJBSA-N	512.458	5.391	50	50	KKGA	
CC(C)Oc1c(I)cc(I)cc1/C=C(/C#N)c1nc2ccccc2[nH]1	51105095	SPTCUAQWPQCZIE-QPEQYQDCSA-N	555.157	5.623	50	50	KKGA	
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC	85649545	IJVLPVWXJLKHID-UHFFFAOYSA-N	663.169	15.700	50	50	KKGA	in-vitro
COc1ccccc1-n1c(SCC(=O)NC2=C(C#N)C3(CCCC3)Cc3ccccc32)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2	150412570	PLMLHXITLQXVQQ-UHFFFAOYSA-N	668.863	7.926	50	50	KKGA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](O)C2CC2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	196030446	DIMYHZDULFSWLS-VWACUKSJSA-N	641.142	11.150	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Br)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492769	JWEOPRVXJUYGSP-BBQGCKDJSA-N	549.678	9.359	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc(Br)c1O	1877394	SRBOFLHMEHUHPA-CCVNUDIWSA-N	566.481	5.270	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/C(Cl)=C/c3ccccc3)nnc2-c2ccc(C)cc2)cc1	2252410	ARLQGYWPRYIQQJ-UMAMJFONSA-N	518.042	5.725	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1cccc(Br)c1	2338040	PBTHNAPHAZBWSE-VULFUBBASA-N	526.847	5.593	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3cccc([N+](=O)[O-])c3)C3=C2CCCC3=O)sc2c1CCCCC2	3666736	LNLXVHLCLARPAD-HSZRJFAPSA-N	532.622	5.407	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(OCC)cc3)ccc3ccccc23)sc2c1CC[C@@H](C)C2	4303267	FDHJERAJKWSEBH-LLXCKZISSA-N	627.719	5.910	50	50	KKGA	
C/C(=N\NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C)c1cccc(NC(=O)c2cccnc2)c1	8455916	OZECFUTWZOEEPP-AMVVHIIESA-N	508.365	5.758	50	50	KKGA	
COCO[C@H]1CC[C@@]2(C)[C@@H](O)C[C@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H]2[C@]1(O)O[Si](C)(C)C(C)(C)C)C3(C)C	169833025	VFAIHDFFWCNNFY-GYWFIKDSSA-N	599.014	7.825	50	50	KKGA	
CCOC(=O)C1=NN(c2ccc(Br)cc2)c2c(F)c(F)c(F)c(F)c2[P@]1(=O)c1c(F)c(F)c(F)c(F)c1F	195802690	YLSAZOPFFCECRV-KXQOOQHDSA-N	631.185	6.043	50	50	KKGA	
O=C(O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc(Br)cc1)N2	229988309	LNVPUJUQFGAFCB-NCIBMYPZSA-N	559.869	7.094	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc(Br)c1O	1870864	YGPPMNZNZVJSDV-UVHMKAGCSA-N	572.872	5.307	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1cc(Br)ccc1O	2327578	DAYHZJJYMMKBOX-ODCIPOBUSA-N	529.894	5.194	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2530323	JIRYRIGWMRDVQR-BIZUNTBRSA-N	592.073	5.831	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2Cl)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	2544385	YROWRDMKLGPIEY-KPGMTVGESA-N	567.812	6.849	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2544409	DXHBUXFLBCWGDO-JEPNHJGPSA-N	549.026	7.364	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C)ccc3C(C)C)cc2)cc1	4259426	FFRFBMCERRBLGS-ZCTHSVRISA-N	502.611	6.046	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4282651	SOVNBCHWENBEAX-OCPAXKKSSA-N	529.390	5.750	50	50	KKGA	
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	4360490	VTDMDWNCAUBYNN-KCSSXMTESA-N	528.992	6.049	50	50	KKGA	
CCCCC[C@H](Br)[C@H](Br)C[C@H](Br)[C@@H](Br)CCCCCCCC(=O)O	253476005	HTORNZPNCYXGMR-NXOAAHMSSA-N	600.068	7.826	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Br)cc3)nnc2-c2ccc(Cl)cc2)cc1	2342617	LYDASIDQVUMZOC-MZJWZYIUSA-N	540.874	5.901	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)c1ccc(OCc2ccccc2)cc1	2519979	NVOSEUWNPAOHQF-QNKGDIEWSA-N	500.554	6.402	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2cccc3ccccc23)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	2553511	HWJHRRYJCQOROV-XZYGTATASA-N	583.427	7.349	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4258886	YMEJSTGPOLFKKA-FDAWAROLSA-N	526.980	5.260	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(C)cc3)cc2)cc1	4260911	HAUPSRXSNOUNKS-FADJLKOXSA-N	592.652	5.734	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3cccc(Br)c3)n2-c2ccccc2)cc1	4527567	YSTVMFRJNQGFII-WPWMEQJKSA-N	536.455	5.338	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	102283548	SDXVNBRERVJIEA-PPOKSSTKSA-N	558.163	7.195	50	50	KKGA	
O=C(Oc1ccccc1/C=N/NC(=O)C(Oc1ccccc1)Oc1ccccc1)c1sc2ccccc2c1Cl	102307736	BVPXUQPJUVVVFZ-BIZUNTBRSA-N	557.027	6.708	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@H]2C[C@H]3[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1	169834907	IKIWWBOZZMRCCH-ARWOJVGDSA-N	633.075	9.333	50	50	KKGA	
COc1ccc(C(OCc2ccccc2)(c2ccc(OC)cc2)[C@@H]2OC[C@H](n3cc(C)c(O)nc3=O)[C@@H](OCCO[Si](C)(C)C(C)(C)C)[C@H]2O)cc1	575435719	RUNIPLKPHHLPHG-NJMTUYGZSA-N	732.947	6.143	50	50	KKGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530168	WBNUTIAETUTWKA-IPPBACCNSA-N	538.343	5.803	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3Br)cc2OCC)cc1	2553738	GBOSGFJVLVIGFN-JVWAILMASA-N	511.372	5.230	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc4ccccc34)cc2OC)cc1	4355398	ZUQGWJNBYZEXNI-UZWMFBFFSA-N	539.588	5.335	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4355685	HCJPSWLFLXTURM-ZGHWMTJPSA-N	653.518	8.016	50	50	KKGA	
CCc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc(OC)c(CSc4nc(C(F)F)cc(C)c4C#N)c3)sc2c1	8456171	JONIOUDSUAATPX-IIHBXENTSA-N	585.101	7.695	50	50	KKGA	
CN1C(=O)[C@]2(C(C#N)=C(n3cccc3)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)c2ccccc21	12416860	TUFNBLDJNGWVHT-NDEPHWFRSA-N	514.507	5.641	50	50	KKGA	
O=C(N/C(=C(\Cl)c1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	102303219	CYLSZPQDLIWRCV-QOSDPKFLSA-O	553.449	7.629	50	50	KKGA	
COCO[C@H]1CC[C@@]2(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H]2[C@]1(O)O[Si](C)(C)C(C)(C)C)C3(C)C	169833008	VIDUCOZUZFJIFM-MDHXCJADSA-N	699.087	7.937	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2529697	FUIXZZUVLYUBCA-KCSSXMTESA-N	508.961	6.395	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)cc1	4230112	CHFIZGLMNCRMLB-UGGDBLJYSA-N	529.420	6.309	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232250	JPQYHENAQBIHKB-KBVAKVRCSA-N	626.916	6.195	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4282852	IAQXKOMMJVDWNM-KPGMTVGESA-N	542.016	5.807	50	50	KKGA	
COc1ccc(N2C3=C(C(=O)CCC3)[C@@H](c3ccc4c(c3)OCO4)C(C#N)=C2n2cccc2)c([N+](=O)[O-])c1	12420098	ZGDQDFUWFVRYMZ-SANMLTNESA-N	510.506	5.137	50	50	KKGA	
O=C(NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1	100855340	QXDBPAGMOCEGJR-UHFFFAOYSA-O	522.348	5.923	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	102307679	OESDAFQYRGJQCZ-DQKNBXDWSA-N	555.055	7.359	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccc2c(c1)OCO2)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	150352686	WAVACAJKJPHJNN-XVIZTCEISA-N	735.341	5.809	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H](Br)[C@H](Br)[C@]4(C)[C@@H]3CC[C@@]12C	257350740	ZUDMAHKBJVVHNY-FEYHVHHTSA-N	530.473	9.245	50	50	KKGA	
Cc1nn(-c2ccccc2)c(C)c1/C=C1\CCCC2=C1OC(N)=C(C#N)[C@@H]2c1c(C)nn(-c2ccccc2)c1C	2111336	XSDNJIUICARRNJ-MRXRUQMMSA-N	528.660	6.621	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccc(CC)cc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2	2188821	UXKOJQZMWZKOFG-VWLOTQADSA-N	529.706	6.307	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)/C=C/c1ccccc1	2521892	DHFVNTMSLIBZNI-GYIDABTQSA-N	590.057	5.532	50	50	KKGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4329593	JSQBMIDCYIFIMF-FABQOPTDSA-N	620.445	5.919	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4335772	QFVWIBMLWAMYDA-HNSNBQBZSA-N	559.018	6.066	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	4354641	SJUHFZPUOFZCMT-DPNNOFEESA-N	565.453	7.074	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(OC)cc1	4355192	QLECZDKENZAKKW-UZWMFBFFSA-N	524.573	5.509	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)[C@H]1c1ccccc1[N+](=O)[O-]	16382247	OYUBTVPBJAMMDJ-JOCHJYFZSA-N	512.385	5.258	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(Br)cc2)N1	59706099	JUXPCBHLXXQQQM-VWLOTQADSA-N	564.530	6.770	50	50	KKGA	
Clc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(N3CCCCC3)o2)c(Cl)c1	97976882	AUVHHRBFXDFBRS-UHFFFAOYSA-N	558.469	7.258	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	102280854	KYPAALFZPHNOHA-STKMKYKTSA-N	586.571	6.936	50	50	KKGA	
COc1ccc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)cc1I	150350152	LAHHANKUHCOBSK-QPSGOUHRSA-N	646.899	5.116	50	50	KKGA	
N[C@H]1CCCC[C@@H]1N(Cc1ccccc1P(c1ccccc1)c1ccccc1)Cc1ccccc1P(c1ccccc1)c1ccccc1	169724105	GEZITKLHMKZYMH-COCZKOEFSA-N	662.798	7.475	50	50	KKGA	
CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)NN=C2C(=O)N(C)c3ccc(Br)cc32)cc1	245329177	YAPSWMFRNIAUFM-WWQYGGETSA-N	608.924	5.217	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cc2)cc1OC	2531289	KNQJSLSYBKQJMX-FDAWAROLSA-N	594.045	5.141	50	50	KKGA	
CSc1ccc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)cc1	2895694	GOZUCIBJLAXGCQ-DNTJNYDQSA-N	537.071	5.225	50	50	KKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c([N+](=O)[O-])c1	3186700	HGEZLUOAUMLMCY-DPNNOFEESA-N	540.664	6.841	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)C(=O)Nc1ccc(Cl)cc1	4282395	UJSXXKJZRVINFN-UVHMKAGCSA-N	512.374	5.516	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257347982	AFPUQLBJNOEKFF-FRUHYXRUSA-N	505.227	8.894	50	50	KKGA	
COc1ccc(COC[C@@H](C)C#C[C@]2(O)C[C@H]3C=C[C@@]2(C)C[C@H]3[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)cc1	257355408	AOLKYJMWBKIKRN-GYJSGALOSA-N	540.861	7.479	50	50	KKGA	
O=C1C=C[C@@]23C[C@H](Br)[C@H](Br)C[C@@]2(C1)C[C@H](Br)[C@H](Br)C3	257356873	KUZYCFUEWQYXHT-CNBUFKSASA-N	519.897	5.130	50	50	KKGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1	2389033	FOCIHVFOOHXCBF-WKULSOCRSA-N	552.056	5.164	50	50	KKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)c1	2569216	YJAMWRPRYSYLHO-RWPZCVJISA-N	509.400	5.629	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3I)cc2)cc1	4260363	QKVLHFQCFJMFQF-WGOQTCKBSA-N	528.346	5.063	50	50	KKGA	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4302864	VUSBWOYDRZAXGY-WOLHVBPDSA-N	502.310	5.038	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccccc1	4366384	UCJWQJZFTLAOCL-QZLBSSPJSA-N	524.573	5.411	50	50	KKGA	
CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc1	103448590	RYCIITYHYVPDFM-MWPHWLQBSA-N	585.060	6.066	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(F)(F)F)cc3)n2-c2ccc(C)cc2)cc1	1844314	CVSVXXQWEFQSII-FJEPWZHXSA-N	525.556	5.513	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2F)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	2530289	BAQFLHMSERDAKA-KPGMTVGESA-N	551.357	6.335	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)sc2c1CC[C@H](C)C2	2530459	JQTLDRNWSJGRGG-ZTCTXGLISA-N	554.068	5.371	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530580	NZKLRBJRYBXBQM-ZMOBYHMNSA-N	566.235	5.901	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4259495	KQQCDPPUHXOABK-XODNFHPESA-N	542.400	5.525	50	50	KKGA	
COc1ccc(COC[C@H](CCS(=O)(=O)c2ccccc2)O[Si](C(C)C)(C(C)C)C(C)C)cc1OC	169836230	CXCHYVVTLDZOEE-VWLOTQADSA-N	536.807	6.645	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253502237	AFNDTSIACJAGSO-ROKUIMJUSA-N	551.768	9.808	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)sc2c1CCCC2	2518590	OFUKFWQYSSMCQG-WKULSOCRSA-N	540.041	5.125	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2)c1	2543147	FHLAOHMRCACACN-VCZNVQPKSA-N	508.574	5.711	50	50	KKGA	
O=C(COc1cccc(Br)c1)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4209337	JMIOGSVIPGUAJJ-UVHMKAGCSA-N	543.826	6.066	50	50	KKGA	
Cc1ccc(N2C3=C(C(=O)CCC3)[C@@H](c3cccc(C(F)(F)F)c3)C(C#N)=C2n2cccc2)c([N+](=O)[O-])c1	12447350	XFYUCPBAUGFHDM-VWLOTQADSA-N	518.495	6.727	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1F)C(N)=C(C#N)[C@H]2c1ccc([N+](=O)[O-])s1	15022810	XDHGQSPCMXUGND-IBGZPJMESA-N	517.380	5.499	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	25623437	AVYJJYRMBQICCL-OCSSWDANSA-N	521.038	6.646	50	50	KKGA	
CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NNC(=O)c1cc(OCC)c(OCC)c(OCC)c1	59603123	VAXFYBBMESAPLS-UHFFFAOYSA-N	571.721	5.343	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1	102288451	HGEAMDCVFQPJLN-DNGXXSEMSA-N	536.757	8.626	50	50	KKGA	
O=C(CCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	150650269	ZQUBGCCFNHFZGQ-IFQUFVRCSA-N	845.372	8.898	50	50	KKGA	
COCOC/C(C)=C/CCC1(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CCC[C@@]4(C)[C@@H]3[C@H]4C2=O)SCCCS1	169831248	FQDXTOFUHSTABA-RKOMPGJXSA-N	609.027	9.022	50	50	KKGA	
C=CC[C@H](C[C@H](O)CC(=O)C[C@H](C[C@H](COCOCC[Si](C)(C)C)OCc1ccc(OC)cc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccc(OC)cc1	169834480	XFYVYVCDXIOUCO-MSDOIBHLSA-N	885.300	9.515	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1OCc1ccccc1	1875679	PLQSEVOISSLOKR-QXUDOOCXSA-N	577.710	6.381	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccncc1	2530326	XCTHTJFPRLWNCW-WCMJOSRZSA-N	534.355	5.591	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1C(F)(F)F	2597427	GZAYSHJIBWLPTO-WGDIFIGCSA-N	564.951	6.965	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1	4282332	LKIJSDFDIUZZRN-PJLCQNFYSA-N	503.002	5.899	50	50	KKGA	
COC(=O)c1nn(-c2ccc(Br)cc2)/c(=N/c2ccccc2SSc2ccccc2/N=c2\sc(C(=O)OC)nn2-c2ccc(Br)cc2)s1	150382428	ZKBSSMFOGQTNNW-XGHKFRFXSA-N	842.642	8.543	50	50	KKGA	
C/C(=C/C(=O)O[C@@H](CI)C[C@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169832389	FCGXJXZCESWAJT-YZWTXMOLSA-N	673.337	7.239	50	50	KKGA	
C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)NN=C(C)/C=C/c1ccccc1	245238862	BROYUTUZQKOFRJ-YCADHWLQSA-N	586.503	5.367	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(SCC(=O)Nc3c(C)cc(C)cc3C)NC3=C2C(=O)CCC3)ccc1O	1142213	RTOYDDJFWXAZAK-RUZDIDTESA-N	503.624	5.127	50	50	KKGA	
COc1cc([C@@H]2CC(=O)NC(SCC(=O)Nc3c(C)cc(C)cc3C)=C2C#N)ccc1OCc1ccccc1	1144884	NOLMYWVXZRHCCN-DEOSSOPVSA-N	541.673	5.910	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)c(Cl)c2)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1	1199151	YOJVGHGJZLWZQN-JOCHJYFZSA-N	502.379	5.803	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(SCc2ccc(C)cc2)s1	1829530	IPVDJANAWZEJSR-LSHDLFTRSA-N	523.503	5.152	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2OC)cc1	4302901	LGLGAAYCYANQLM-FMFFXOCNSA-N	554.599	5.421	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccc(CC)cc2)cc1	4326768	KMHZVEAWIOPEEN-STBIYBPSSA-N	552.425	5.108	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccc(OC)cc1	4365673	WETWZKFANZAAER-HNSNBQBZSA-N	559.018	6.309	50	50	KKGA	
CCCCOc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccccc4Cl)cc3)n[nH]2)cc1	9361241	FLIXGIQVHZVTJH-UXHLAJHPSA-N	503.002	6.252	50	50	KKGA	
Cc1cc(Cl)ccc1N(CC(=O)NN=C(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccccc1	100481949	ZOSMAQJTRTUVCC-UHFFFAOYSA-N	546.092	5.801	50	50	KKGA	
CCOC(=O)[C@H](C[C@@H](C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1	100640467	WLWWXJIXTYMWSP-CONSDPRKSA-N	588.577	5.268	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)c(OC)c2)ccc2ccccc12	102285475	BOICRPAAESXTIS-KVQDIILNSA-N	560.735	8.227	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1	102287476	VVKQPDQGQZADOQ-ZCTHSVRISA-N	516.082	6.025	50	50	KKGA	
C=C[C@@]12CC[C@@H](C[C@]1(O)/C=C\[C@@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)C2(C)C	169835489	MTRJFKKLSSNEAA-YFKLPLTDSA-N	771.124	10.473	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Cl)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	253500174	YHFMMZUOMCRTSB-UTIBMMPFSA-N	521.295	10.208	50	50	KKGA	biogenic
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)[C@@H](Br)[C@]2(C)[C@H](/C(C)=C\C=C(c4ccccc4)c4ccccc4)CC[C@H]32)C1	254308881	UKFMVSQONDNDJQ-XVIMDYGKSA-N	629.679	9.208	50	50	KKGA	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)ccc4[C@@H]3CC[C@]21C	254838566	PNMCQXPTJSJVHG-LGALFMESSA-N	596.595	6.910	50	50	KKGA	
COC(=O)c1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCc5ccc(Cl)cc5)cc4)ccc32)cc1	1775975747	KXJWRHQKWQJYOC-LJAQVGFWSA-N	566.997	6.143	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)ccc1OCc1ccc(Cl)cc1	2518537	FCYWYINOSBMAEW-KKMKTNMSSA-N	506.773	5.323	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4327472	ADGSGHLLGBCSKP-YWYBQLPVSA-N	557.433	7.437	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)[C@@H](Br)C(=O)[C@@H]1[C@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12	16928267	JORIUVUQFBFOKU-NKEWFSFTSA-N	523.596	7.592	50	50	KKGA	
COc1ccc(/C=N\NC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cc1COc1cccc(Cl)c1Cl	32573543	ZOCYOQCMSSJFGU-YQZCNRNZSA-N	525.476	7.132	50	50	KKGA	
COCOC/C(C)=C/CCC1(CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2CCC3=CCC[C@@]4(C)[C@@H]3[C@H]4C2=O)SCCCS1	169831276	AGFLJBBBKSOOIB-KBQNDMKBSA-N	623.054	9.412	50	50	KKGA	
Cc1ccc(S(=O)(=O)c2nc(/C(C#N)=C/c3ccc(F)cc3)sc2S(=O)(=O)c2ccc(C)cc2)cc1	1857799776	ANJWADYQZPMQTK-HMMYKYKNSA-N	538.647	5.629	50	50	KKGA	
O=C(Oc1ccccc1/C=N/NC(=O)c1cc(Br)ccc1OCc1ccccc1)c1ccccc1	2506272	ILQGLRADTPKSNH-UXHLAJHPSA-N	529.390	6.011	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cccc(OC(=O)c4ccc(Cl)cc4)c3)cc2)cc1	2529733	HESZUZAVXFKSJO-UXHLAJHPSA-N	548.020	5.432	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(C(C)C)cc2)cc1	2531816	NJJZBPBHGGFQPD-BIZUNTBRSA-N	510.590	6.110	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1	2544334	VUQQCODKBPCRPV-BRJLIKDPSA-N	536.607	5.848	50	50	KKGA	
COc1ccccc1C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	2552624	OIHZVLJWELQITL-VTNSRFBWSA-N	563.393	6.204	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210635	WPAQCBPRBGMVEQ-IBBHUPRXSA-N	593.886	7.219	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4287289	WWGUXFLWRCBZFS-VFGMIOTASA-N	584.628	6.710	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4292696	KCGUUCLJCMWGRW-FABQOPTDSA-N	613.881	7.199	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2ccc([N+](=O)[O-])cc2Cl)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	12360547	OXIQZFDCGWFPHA-VWLOTQADSA-N	514.925	5.782	50	50	KKGA	
O=S(=O)(c1cc(Br)c(OC[C@@H](Br)CBr)c(Br)c1)c1cc(Br)c(OC[C@@H](Br)CBr)c(Br)c1	150341670	CWZVMVIHYSYLSI-UWVGGRQHSA-N	965.605	8.644	50	50	KKGA	
COCOC[C@](C)(O[Si](C(C)C)(C(C)C)C(C)C)[C@H](COCc1ccccc1)O[Si](C(C)C)(C(C)C)C(C)C	169836440	JWINEDXQJNNQFP-ACHIHNKUSA-N	583.015	9.335	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)/C(=N\NC(=O)c1cc(-c3cccs3)nc3ccc(Br)cc13)C2	226940005	OKWUBPVBFJOMQS-DATGZESPSA-N	562.511	5.526	50	50	KKGA	
CCOC(=O)c1c(/N=C/N(C)C)sc(/C=N/NC(=O)c2ccc(Br)cc2)c1-c1ccc(Cl)cc1	1875390496	HIUNKMRHKMNRSO-DNDOVNLQSA-N	561.889	5.993	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc(Cl)c2)c1	2531429	RTEVGMNKAVCMOM-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4287059	JJURILLDERJVQO-VTNSRFBWSA-N	625.907	5.473	50	50	KKGA	
CCSc1nc(-c2ccc([N+](=O)[O-])cc2)nc(O)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100733131	PLHBMSKHINZUSX-UHFFFAOYSA-O	538.589	5.489	50	50	KKGA	
C=CCC[C@@H](C(=O)C1(C[C@H](C)CCOCc2ccc(OC)cc2)SCCCS1)[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)[C@H]1C(=O)OC	169837346	VDMAGKLFQCXZTJ-GNVWXTOISA-N	831.226	8.917	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H](n2c(Nc3nn(COCC[Si](C)(C)C)c4ccc(Br)cc34)nc3cc(C(=O)O)ccc32)CC1	667394535	ULRYPMKCJJWHRY-SOAUALDESA-N	714.854	9.408	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc32)ccc1OCc1ccccc1	1775975105	DRDXBRGAMPVPHJ-HKBQPEDESA-N	568.651	5.959	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2530649	CYGLWPHBOZBXRM-NZEOBHLKSA-N	551.824	6.393	50	50	KKGA	
COc1ccc(Br)c2c1C(=O)C(Br)(Br)CC[C@@H]2Br	3107089	FADJPARDZRTMTR-ZETCQYMHSA-N	505.826	5.356	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4330374	OCCJTEKJNHLLHG-CEQVMOKUSA-N	563.437	6.806	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@@H](C)C4)cc2OC)cc1	4347450	SEIWHIZDZTWVPT-CEQVMOKUSA-N	621.712	5.155	50	50	KKGA	
Cc1cc(I)cc2c1N[C@H](c1ccccc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	252428073	PFITVAHMWKMAJH-UACGISITSA-N	576.887	7.546	50	50	KKGA	
CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccccc1B(O)O	1083805057	SSNKNUIFMZUJTL-UHFFFAOYSA-N	561.491	5.117	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	2506349	JFDZMZFYINRNCF-IXORVSQSSA-N	501.764	5.239	50	50	KKGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1	4230104	HQBXLLFSNOBZQC-RWPZCVJISA-N	521.982	5.261	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2OC)cc1	4259652	PQDFFPPCLMGFFM-RMHLZVGTSA-N	554.599	5.420	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1OC(=O)c1ccccc1	4527706	YEDOYOIMHQQSBF-JILWXUFLSA-N	664.715	5.693	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccc(Cl)cc3)ccc21	1864022	FDERXFDOEABQDQ-FABQOPTDSA-N	599.547	7.611	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	2506474	WSTCMJMAVBTDEI-JNIZBEHLSA-N	528.992	6.056	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2)cc1	4259511	DRAPVQLJUFTJIP-ZCTHSVRISA-N	510.546	5.023	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)sc2c1CCCC2	4327066	VRZVKOYPXMSFCT-AMVVHIIESA-N	632.920	5.528	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)cc2OCC)cc1	4330723	HMJZWIWPJDOPFC-OKCVXOCRSA-N	558.418	5.489	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1ccccc1)c1ccccc1OCc1ccc(Cl)cc1	4365504	PIELAUJWKSOYRH-KBVAKVRCSA-N	549.852	7.024	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	102316590	LBYQWORYUCKCFG-FEZSWGLMSA-N	557.573	8.600	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	102316672	OYKKRHVUSVKTDM-MDAYZVFASA-N	571.202	9.279	50	50	KKGA	
O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1	150401684	COFYODXRFUTJEH-MVVRIGEBSA-N	637.324	5.676	50	50	KKGA	
CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OC(=O)c1cccc2ccccc12	150477614	IJWVLCYAYFZDHT-XDHOZWIPSA-N	620.843	7.327	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	229944196	UDBFSSWSUPTNFK-SGIRGMQISA-N	612.482	6.599	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(Cl)cc3Cl)cc2OC)cc1	2531863	JGPQKCYTLYHMDY-CCVNUDIWSA-N	517.365	5.149	50	50	KKGA	
O=C(N/N=C\c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1)[C@H]1COc2cc3ccccc3cc2O1	22077316	JRCIGFYNHDOGLA-KQQUAHMFSA-N	501.753	6.350	50	50	KKGA	
N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1	33974071	MIFOMMKAVSCNKQ-HWIUFGAZSA-N	506.406	6.244	50	50	KKGA	in-vitro
CC(C)Oc1c(I)cc(I)cc1/C=C(\C#N)c1nn(-c2ccccc2)c(N)c1C#N	150362062	ZRCWQXZORWTQKS-OVCLIPMQSA-N	621.220	5.387	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1c(F)c(F)c(F)c(F)c1F	2114951	UWGNBDWBDQMFIM-QGZVFWFLSA-N	520.454	5.421	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210390	AXSCUUKCNVBWBM-ROZPFKJRSA-N	529.017	6.845	50	50	KKGA	
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4229741	RCJMUBPIATYFOQ-KCSSXMTESA-N	569.046	5.444	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4295586	YHYACRRXELTTIS-KKMKTNMSSA-N	549.208	5.372	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccc(OCc2ccccc2)cc1	4347498	RVVQWAYTTSOSKW-BBUXEPKYSA-N	639.491	7.775	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4355659	UTFLMJRPHULWQZ-ATZGPIRCSA-N	587.857	7.157	50	50	KKGA	
CCCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCC(=O)N/N=C/c1cc(Br)ccc1OCCC	4527841	BFEBTIVUNNQLNZ-GFTXTJKWSA-N	638.401	6.340	50	50	KKGA	
C#CCN1C(=O)[C@@]2(C(C#N)=C(n3cccc3)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)c2ccccc21	12361919	WWYCQSMHDYOEGD-SSEXGKCCSA-N	504.977	5.279	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)ccc1OCc1ccccc1	100172847	SFGQBRLUDUEOLF-UZWMFBFFSA-N	578.090	5.663	50	50	KKGA	
C[C@H]([C]1[CH][CH][CH][C]1c1ccccc1P(c1ccccc1)c1ccccc1)P([C@H]1C[C@@H]2CC[C@H]1C2)[C@H]1C[C@@H]2CC[C@H]1C2	103611089	CGFLFABMIGBJIL-OZNVOWPESA-N	573.721	8.816	50	50	KKGA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Cl)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	118918050	YHFMMZUOMCRTSB-VMBVUWHXSA-N	521.295	10.208	50	50	KKGA	
Fc1cccc(C[Si](Cc2cccc(F)c2)(Cc2cccc(F)c2)O[Si](Cc2cccc(F)c2)(Cc2cccc(F)c2)Cc2cccc(F)c2)c1	169817489	SPPMAJDVIAAYLB-UHFFFAOYSA-N	726.909	10.420	50	50	KKGA	
CC(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1	1753447	AENWETOFSJWSMW-WKULSOCRSA-N	524.477	6.607	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1ccc(Cl)cc1	2543880	LDPHZNMAPNOQBD-AMVVHIIESA-N	540.790	6.108	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4229935	HPXGDDNRHPLBIT-HZQMBONKSA-N	640.744	6.270	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)cc1	4258665	PZUXBXUFDKKROK-FMFFXOCNSA-N	523.589	5.118	50	50	KKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C2/C(=O)Nc3c(Br)cc(Br)cc32)c([N+](=O)[O-])c1	101731781	SRSWBZGYEOLXEC-UHFFFAOYSA-N	610.303	5.685	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)[C@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1	195529212	KEPWSFRHPXPUEO-PPJWLVRDSA-N	626.509	6.907	50	50	KKGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2)cc1	239203187	RXSIOMWUHMRCNJ-KSCVBYKOSA-N	525.624	5.415	50	50	KKGA	
COc1ccc(CO[C@H]2C(=O)[C@H](C)[C@H]([C@](O)(COC(C)C)[C@H](OCc3ccc(OC)cc3)[C@H](C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O)CC[C@H]2C3(C)C)cc1	257359092	YKGCDWVRMQREAQ-ZWDDNDOYSA-N	787.120	7.494	50	50	KKGA	
CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)Cc2cn(C)cn2)c(C(C)C)c1	261494456	YCSBPGRSBOHIGF-YTTGMZPUSA-N	660.013	7.257	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543319	NXZOWHAXTFGBTK-CCVNUDIWSA-N	514.365	5.009	50	50	KKGA	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2543952	PECAQXHNLCLSEV-YGBXPQNZSA-N	552.370	6.192	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2553565	XRZMLHAVDKMPEI-RPPGKUMJSA-N	522.182	5.748	50	50	KKGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccc(OCC)cc3)ccc3ccccc23)cc1	4347408	RGRQCZCRUAFFDO-QXUDOOCXSA-N	553.615	5.127	50	50	KKGA	
COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)Cc2ccccc2)cc1	97964165	CGLGZUFCTOMMTK-KYHGBAKBSA-N	599.540	5.751	50	50	KKGA	
C#CCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCCCCCCCCCCCCC	102316395	MNBNHKDBZSJEEF-BGABXYSRSA-N	519.568	8.173	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N\NC(=O)COc2cccc(Cl)c2)cc(OC)c1OC	150351346	ZMAKSZSYJYJQHN-ULPWCQAASA-N	656.711	5.639	50	50	KKGA	
C[Si](C)(C)OC[C@H]1O[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	170009421	PPFHNIVPOLWPCF-XDWAVFMPSA-N	541.071	6.075	50	50	KKGA	in-vitro
C[C@H](c1ccc(Br)cc1)N1CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1	230555752	CXWIANMDRZPJAM-HSZRJFAPSA-N	522.603	6.551	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1	2543045	LXNHLJVQZMMDPW-IPPBACCNSA-N	580.262	6.293	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1	2543868	RGZJSRQNMSZJQU-JFLMPSFJSA-N	513.775	5.650	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)ccc3F)n2-c2ccccc2)cc1OC	2703052	CWGUDFAHPWXLMC-CCVNUDIWSA-N	570.444	5.096	50	50	KKGA	
O=C(COc1cccc(Cl)c1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4230088	ZJOYIXBJLOPCIK-HNSNBQBZSA-N	537.019	6.301	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1	4259330	MDGCESSFAFXGEJ-CCVNUDIWSA-N	536.817	5.352	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c3ccccc3cc3ccccc23)sc2c1CC[C@@H](C)C2	4282516	ZOGCTVFYUNDNOV-YEVVNVGGSA-N	513.619	5.445	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C)c(Br)cc3C(C)C)cc2OC)cc1	4282811	KSTUECOYOJEOEX-DPNNOFEESA-N	611.533	6.817	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2cc3n(n2)[C@H](C(F)(F)C(F)(F)F)C[C@@H](c2ccc(F)cc2)N3)cc1COc1ccc(F)cc1	150393606	FEPVRPKMJGLMDC-UJKDETIKSA-N	635.540	6.808	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	150662541	JLYQTLPHDLNZNA-OCSSWDANSA-N	659.889	5.729	50	50	KKGA	
COc1cc(OC)c(-c2c(OC)cc(OC)cc2P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)c(P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)c1	169677052	PKHREKHNGLJKHV-UHFFFAOYSA-N	874.992	9.406	50	50	KKGA	
O=C1/C(=C\c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(N3CCOCC3)o2)SC(=S)N1Cc1ccccc1	198005427	MRFTZYJOZAWUTC-QCKNELIISA-N	648.770	5.532	50	50	KKGA	
Cc1cc(Br)ccc1NC(=O)CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239203362	SFGVSKXRNGQQKD-JNYDFHNISA-N	605.165	5.034	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	667666	ZTDIZNRKNRVPBK-KMRXNPHXSA-N	506.562	5.610	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2cc(Cl)cc(Cl)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	1432014	FKWUOXLBZPJBSV-VWLOTQADSA-N	504.373	6.527	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccccc4C)cc3)cc2)cc1	2520037	SCIHHULCTAAYMD-NDZAJKAJSA-N	527.602	5.087	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCC)cc2)cc1	2531932	XYVJLUGICKFYPV-OGLMXYFKSA-N	525.399	5.620	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/C(Br)=C/c3ccccc3)nnc2-c2ccccc2)cc1	2549771	CAFFUOLNXXBYED-QTPLVCRBSA-N	562.493	5.963	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Br)cc3)cc2)cc1	4258798	HWAMFTXNOMEJEM-VFKGCLKRSA-N	539.426	5.765	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3C)cc2OC)cc1	4282129	GQKCNBMNLVOSOD-OCSSWDANSA-N	538.000	5.144	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc4ccccc4c3)n2-c2ccccc2)cc(OC)c1OC	100614095	OGWBUKGGVCXVJH-UZWMFBFFSA-N	567.671	5.746	50	50	KKGA	
CCOC(=O)[C@H](C[C@H](C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1	100640464	WLWWXJIXTYMWSP-QRRGNZNSSA-N	588.577	5.268	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2	229843680	XMQITQVBHLNMNB-ABNLYDASSA-N	547.891	8.143	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](C)Br)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492682	HQCIIKWOMRRRPN-WZAVZAHSSA-N	521.624	8.723	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1F	2521865	TWHRGYMWJPLMDF-OCSSWDANSA-N	551.983	5.263	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1	2530306	DAFLPQYHCGYQHR-HOLWZMPHSA-N	518.569	6.138	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)c1	2531485	ZGRXONUYUWQDKD-WMMCOQJOSA-N	531.406	6.048	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4259141	OWZTVIFRGXUTPP-HNSNBQBZSA-N	613.516	5.453	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccc(Br)cc1	4326616	HPFGTXMLFKESKS-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)c(OC)c1	4326882	KVXCXAKZUGCFKJ-ODNPBWNPSA-N	633.484	6.698	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4347145	ICRMJMMWNXWXBZ-OKWPKLMVSA-N	528.608	6.952	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	4366532	RZUCTWPAJUICNV-JNIZBEHLSA-N	528.992	6.056	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)[C@@H]2c1cc(CN2CCOCC2)cs1	12402305	TUHPXFPOAAELQW-XMMPIXPASA-N	509.075	5.175	50	50	KKGA	
COc1ccc(Cl)cc1N(CC(=O)N/N=C/c1cc(Br)c(OCc2ccccc2Cl)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	150363723	ZCOYFDFPSHXEFS-XJECJHNESA-N	721.457	7.006	50	50	KKGA	
O=C(NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169712041	PLIMAWZIHSWGMY-UHFFFAOYSA-O	772.480	9.482	50	50	KKGA	
C/C(I)=C/C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@H](C1=O)[C@@H]23	169832719	ONMIWKKQELEXSH-BRJGLIAWSA-N	514.564	7.305	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	245326395	JUUAYDGPGAMICQ-LEZVGZISSA-N	620.514	8.426	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1Cl	649370	AVVNPVXOMDUBOR-HSZRJFAPSA-N	543.845	6.141	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1	2362444	SZOYIEWGMZDAQH-MZJWZYIUSA-N	512.422	5.492	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccc(Cl)cc2)cc1	2520074	BUFWBTCJHPEWEH-STBIYBPSSA-N	501.974	5.070	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1OCc1ccc(Cl)cc1)c1ccccc1Cl	2543683	YLXNWWGXJBGJLA-XZYGTATASA-N	569.444	7.709	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3c(OC(=O)c4ccc(Cl)cc4)ccc4ccccc34)cc2)cc1	2543767	COCWJHUFKUYTTD-JEPNHJGPSA-N	549.026	7.364	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3cccc(C)c3)cc2)cc1	4261196	KGVIYTCRFCQTPS-KEIPNQJHSA-N	578.625	5.344	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl	4296142	MZGRJFSBARHOAL-MHDJOFBISA-N	610.837	6.174	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4302536	CYGLWPHBOZBXRM-YEVVNVGGSA-N	551.824	6.393	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4335600	CECVKBHPADYFFO-HWDKICEFSA-N	580.660	6.002	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)[C]2[CH][CH][CH][C]2c2ccccc2P(c2ccccc2)c2ccccc2)c1	100032527	SDDYQCRPAVYLNH-MGBGTMOVSA-N	593.711	8.323	50	50	KKGA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H](Br)C(=O)[C@]12C	257357151	MHOABUMAFPMXIQ-UVGWSDRCSA-N	525.524	5.719	50	50	KKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CC[C@H]([S@](=O)c4ccccc4)[C@@]24OC(=O)O[C@@H]14)[C@@H]3O[Si](C)(C)C(C)(C)C	257358140	RWSBUAIAKKNRSI-AFMNZAFVSA-N	518.792	6.838	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532201	ANQVQNCRGZAFDJ-VDWLKIQASA-N	579.052	7.209	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1ccc(F)cc1	9086527	XOUAMTXAWVIPLP-NDZAJKAJSA-N	501.631	6.003	50	50	KKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	25584373	RQIHZUGTBTVCAF-LYIFJOSZSA-N	513.402	6.345	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)c(OCC)c1	102280340	AOOJNSVSAYAZQM-YRRMYEEHSA-N	595.781	6.971	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCC)cc1	102281910	YTZQXSNZKYQHQZ-KJFHWCLQSA-N	629.680	9.779	50	50	KKGA	
CCOc1ccc(C(=O)[C@@H](CC[C@@H](CN(CCCl)CCCl)C(=O)c2ccc(OCC)cc2)CN(CCCl)CCCl)cc1	150462771	SXOQHFJIXJGCGJ-NSOVKSMOSA-N	662.526	7.121	50	50	KKGA	
O=C(CCCCCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1	150646670	SNRNQXRZLFDATH-FXBANDFYSA-N	734.489	7.921	50	50	KKGA	
Cc1cccc([Si](O[Si](c2ccccc2)(c2ccccc2)c2ccccc2)(c2cccc(C)c2)c2cccc(C)c2)c1	169818538	NVWGTGHHEGPNRV-UHFFFAOYSA-N	576.888	5.262	50	50	KKGA	
O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1	239030908	COFYODXRFUTJEH-VZJUQIMDSA-N	637.324	5.676	50	50	KKGA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239274799	ARVQVDZJCBAPMF-WGZOFRLPSA-N	581.345	5.587	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1	1144561	MPYDZJYHAFIQEU-DEOSSOPVSA-N	567.440	5.888	50	50	KKGA	
CCOc1ccccc1C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2531224	MKEGUKKMKHBTCZ-AJBULDERSA-N	508.530	5.288	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1	2531329	XBGABZSTUXQRRJ-LUOAPIJWSA-N	569.626	5.717	50	50	KKGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2543778	LDIMFNUNXOBSCN-HIWRWHBISA-N	599.268	6.008	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2573349	SDQNYDSUJJJBCR-KBVAKVRCSA-N	519.384	6.409	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4229833	LUAKIXVPIZFMIY-CGCPUXQNSA-N	585.081	7.271	50	50	KKGA	
CCCc1cc(C(=O)N/N=C/c2ccc(OC)c(CSc3nc(C(F)F)cc(C)c3C#N)c2)cs1	20568901	MNAAQIAKGRXEIN-XKJRVUDJSA-N	514.623	6.278	50	50	KKGA	
CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)cc1	150343934	PUTCGGLWUZMHBQ-VCHYOVAHSA-N	695.251	6.327	50	50	KKGA	
Cc1ccc(S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)cc1	170161611	FVWMHGKJMGETAM-RXFVIIJJSA-N	575.081	7.324	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)ccc1OCc1ccccc1	1835948	WYUSVQUFASULTD-UZWMFBFFSA-N	549.656	5.764	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccc(C(C)(C)C)s3)C3=C2CCCC3=O)sc2c1CCCCC2	2188857	UZZLIIKYHGRYFS-DEOSSOPVSA-N	549.762	6.857	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc1	2519931	HPGLTTJTLQSQLR-PPOKSSTKSA-N	530.628	6.524	50	50	KKGA	
N#C/C(=C\c1ccc(Cl)cc1Cl)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1	3997770	XFURHNRTLSMCCC-WLRTZDKTSA-N	504.192	7.050	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)cc2)c1	4293210	GQSNTKBTXILLIB-MUFRIFMGSA-N	517.379	5.659	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)sc2c1CCCC2	4303318	KUZCYKDQEDBRGA-RQRWGXNHSA-N	708.576	6.638	50	50	KKGA	
FC(F)(F)c1cc(P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1	95676817	ITJHLZVYLDBFOJ-UHFFFAOYSA-N	670.274	9.558	50	50	KKGA	in-vitro
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccccc2[C]2[CH][CH][CH][C]2[C@H](C)P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1	169731028	SLXWUPKWNMGOAW-QNGWXLTQSA-N	649.819	9.557	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@@H]5Br)[C@@H]4C3=O)cc2)cc1	239309898	HXOUIALPLJVRQN-FAMBZYNZSA-N	723.414	5.329	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(=O)CI)[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@@]12C	257349285	MZAQLTZIAVJPPY-YGVFDNRPSA-N	554.597	8.064	50	50	KKGA	
CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)cc3c2)cc1	1777699061	JPKOARKDKWYROQ-OAQYLSRUSA-N	611.098	7.609	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccc(C(F)(F)F)cc1	2332391	RPJDSQHHWAPWNA-IPPBACCNSA-N	515.948	5.849	50	50	KKGA	
BrCc1c(CBr)c(CBr)c(CBr)c(CBr)c1CBr	95100328	XJOUCILNLRXRTF-UHFFFAOYSA-N	635.652	7.056	50	50	KKGA	
COc1c(Br)cc(Br)cc1/C=N/NC(=O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1	101018701	GJWFFYVLNIVRHJ-PPYKOXEJSA-N	583.280	5.698	50	50	KKGA	
CCCCCC/C(CC(=O)CCC(=O)NCCc1ccccc1)=N\NC(=O)c1c(O)ccc2ccccc12	102300095	SGTIJJTVJHWMLR-INKHBPHZSA-N	515.654	5.700	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1	102316195	XFKSXUALRVDVBR-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
N#CC(C#N)=C1c2cc([N+](=O)[O-])ccc2-c2c(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc([N+](=O)[O-])cc21	104134955	WEEZXFSYKSKVEP-UHFFFAOYSA-N	576.312	5.660	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C(=O)[C@@H](Br)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C	135620255	OQIQFVJQPICULU-ZYMGUYOSSA-N	523.596	7.592	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Cl)CC)CC[C@]4(C)[C@@H]3CC[C@]12C	409414186	QPRLUWUASKOVRZ-NJAIVMCUSA-N	507.268	9.962	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccccc1Br	2505893	HNVGAPVOFQZZAQ-ZMOGYAJESA-N	502.162	5.195	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2cccc3ccccc23)c(OC(=O)c2ccccc2)c1)c1ccccc1	2544323	YPWLAOOLLXTLCZ-QNKGDIEWSA-N	514.537	6.042	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	2552607	FIWDCJQSGZUESX-KBVAKVRCSA-N	519.384	6.556	50	50	KKGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc(OC)c1OC	4261322	RTQNGZRFYUWSTF-HASSKWOGSA-N	619.678	5.024	50	50	KKGA	
Cc1ccc(OCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1C	4282796	AYXHNBZMAYWGBR-QXUDOOCXSA-N	530.628	6.264	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4354119	YECTYIQTLXPATO-AMVVHIIESA-N	572.242	6.657	50	50	KKGA	
O=C(Nc1ccccc1)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	100472605	OFCTUUKUUNAGKT-FSRJSHLRSA-O	527.584	5.891	50	50	KKGA	
O=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccccc1	150406081	GXBLRPZKMMWZJQ-FJEPWZHXSA-N	645.145	7.039	50	50	KKGA	
C=CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H](/C=C/C=C/CCO)[C@@H]1C	169837746	MQRHDTQBTRVGHO-OVJWVCCUSA-N	548.840	6.406	50	50	KKGA	
O=C(O[C@H](CCCl)C(=O)c1ccc(F)cc1)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1	239412396	SQLDJEWGBKYRDB-IZIBRLFBSA-N	548.010	5.936	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccccc1	2513444	AOAKQGPHEZAOKX-BIZUNTBRSA-N	528.992	6.301	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3c(OC(=O)c4ccccc4Cl)ccc4ccccc34)cc2)cc1	4231997	FACRBSINQSINOI-QXUDOOCXSA-N	598.080	6.586	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4327609	VNGQJNKZKVUDOG-VVEOGCPPSA-N	548.810	5.145	50	50	KKGA	
CCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccncc3)C(C(=O)Nc3ccccc3)=C(C)N2)cc1	4685065	HVQJSFIDKZUJNJ-HHHXNRCGSA-N	525.634	5.187	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)n2-c2ccccc2)cc1	100612469	IAGUFCATGQPTJJ-UVHMKAGCSA-N	601.324	5.716	50	50	KKGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)CCCCCCCCCCCCC	102284275	JKZHIOBILDJEIM-ZTKZIYFRSA-N	522.528	6.281	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc(Br)c1OCc1ccc(Cl)cc1	150645247	IUPGKOQBPLFXFU-XAZZYMPDSA-N	637.882	5.057	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)[nH]n1	2367016	VRGNMJZZZLKTIH-UVHMKAGCSA-N	525.790	5.541	50	50	KKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	2520092	ZQNVDYITTJOEQR-UZWMFBFFSA-N	549.656	5.721	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)Cc2cccc3ccccc23)c1	2553725	ARMDSJJQIPCZLE-STBIYBPSSA-N	501.380	5.823	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	4259581	JFDZMZFYINRNCF-NXYZXBHKSA-N	501.764	5.239	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2)cc1	4261349	SALPQQCXFUYGEK-OXDIXYSQSA-N	524.573	5.411	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4287196	QOSHPLITCDRQHC-OISBRLEKSA-N	533.411	6.797	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4326952	WULRRRMFKHTNRS-KEWRBPJQSA-N	558.634	7.042	50	50	KKGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCC=C	4527857	CTBRWWFEPOTOLR-GKTLAHRSSA-N	648.396	6.282	50	50	KKGA	
CCOC(=O)C1=C(CSc2nc(-c3cccs3)ccc2C#N)OC(N)=C(C#N)[C@@H]1c1ccc(F)cc1	8809614	XVLYBKUUNGQWFZ-QFIPXVFZSA-N	518.595	5.238	50	50	KKGA	
O=C1c2ccccc2C(=O)N1CCCCCCSSCCCCCCN1C(=O)c2ccccc2C1=O	95628802	VYKMSQBHOUTCSF-UHFFFAOYSA-N	524.708	6.081	50	50	KKGA	
COc1c(C(C)(C)C)cc(P(c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c2ccccc2C=O)cc1C(C)(C)C	100008190	PAWZHFURVJBYGV-UHFFFAOYSA-N	574.786	8.465	50	50	KKGA	
BrCC1=C(CBr)CC2=C(C1)CC(CBr)=C(CBr)C2	101082878	USGVNCPURYNBSK-UHFFFAOYSA-N	503.898	6.043	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N\c3ccc(C(=O)N/N=C/c4ccc(OC(=O)c5ccc(OC)cc5)c([N+](=O)[O-])c4)cc3)cc2[N+](=O)[O-])cc1	150346260	SMXHSSXSLKZKQG-VCWZVEJRSA-N	717.647	6.473	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	150551541	XDRPFKYVFVYASF-FDALDRLYSA-N	640.564	7.139	50	50	KKGA	
O=C(CCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	150556851	OSMRZLHYNXLGSW-ADHDEERNSA-N	873.426	9.678	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl	2103677	GWZVXPJUMQJLSH-WGDIFIGCSA-N	531.399	6.600	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1	2358532	PTHRJMHUPXMQGY-PPOKSSTKSA-N	545.712	7.141	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2513450	ILINFSSWQKOVSO-FDAWAROLSA-N	514.965	5.911	50	50	KKGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532211	VMRVKKKORAGPTR-RWPZCVJISA-N	503.898	5.150	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1	4327377	JILRKFDHDFULAM-UPKQYBOFSA-N	502.954	5.639	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)c1	4354115	MYEWOOFSVABYTQ-OKWPKLMVSA-N	528.608	6.952	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccc(C(F)(F)F)cc1	9019232	OCFNMGWASMYHEI-VFLNYLIXSA-N	502.949	5.999	50	50	KKGA	
O=C(Nc1cccc(SSc2cccc(NC(=O)c3cccc(OC(F)F)c3)c2)c1)c1cccc(OC(F)F)c1	100729115	LTOKHUFDRUAGHX-UHFFFAOYSA-N	588.604	8.193	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3c4ccccc4cc4ccccc34)n2-c2ccc(C)cc2)cc1	100853898	CTVNBHUPXZKZJF-QXUDOOCXSA-N	541.680	7.100	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	102288446	ZDLQQDMQRWSGAP-WEMUVCOSSA-N	541.157	8.925	50	50	KKGA	
Br[C@H]1c2ccc(cc2)[C@H](Br)[C@H](Br)c2ccc(cc2)[C@H](Br)[C@H](Br)c2ccc(cc2)[C@@H]1Br	150655134	ROADCQZYTJDZRQ-NOGMDXJMSA-N	785.832	10.717	50	50	KKGA	
C/C(=N\NC(=O)c1ccccc1S(N)(=O)=O)[C@@H](CN(CC(C)C)CC(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	150661950	PRVZTMJNLGTEIR-OEKBTENRSA-N	646.810	5.314	50	50	KKGA	
CC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253501137	AQAQAHBRFACMDO-PORTYTHKSA-N	619.674	6.541	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1ccc(NS(=O)(=O)c2ccccc2)cc1	2553165	BLDBCQQUODZPAL-FMFFXOCNSA-N	584.053	6.277	50	50	KKGA	
N#C/C(=C\Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1	2906220	VKYDZOZCTMPCIE-NTCAYCPXSA-N	523.923	7.718	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccccc1OCc1ccc(Br)cc1	4209951	NCIKFSDIQLSYAR-VFLNYLIXSA-N	556.869	5.776	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1	100614714	VCEZBWHQYSSKHU-RWPZCVJISA-N	530.868	6.527	50	50	KKGA	
Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	104207653	ZLSUGYCUTZDZPA-INKHBPHZSA-O	516.576	6.857	50	50	KKGA	
O=C(Cl)OCC1c2cc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2-c2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc21	150352319	ZJELYAAWYLRRJI-UHFFFAOYSA-N	950.876	13.517	50	50	KKGA	
CCOc1cc(/C=N\NC(=O)c2cc3cc(Br)ccc3o2)cc(Br)c1OCc1cccc2ccccc12	150608755	SAMRSSWVPZSPPC-ZMGVVAQMSA-N	622.313	7.853	50	50	KKGA	
COc1ccc([C@@H]2[C@H](C(=O)OCc3ccccc3)/C(=N\NC(=O)c3ccccc3O)C[C@@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1	150668472	XZIIAFVBBJPEML-SZRAOTDDSA-N	636.701	5.144	50	50	KKGA	
C=C(C)[C@H](c1cc(C(=O)OC)c(C=O)o1)[C@H]1C[C@@](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(Sc2ccccc2)C(=O)O1	169830640	UUTCRHLQTVDPPQ-NROGJWDTSA-N	682.911	7.352	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)N(Nc3ccccc3)C3=C2C(=O)CCC3)ccc1OCc1ccccc1C#N	220957260	VCXPOFLOXGAFCK-SSEXGKCCSA-N	531.616	5.663	50	50	KKGA	
O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)c1ccc(-c2ccccc2)cc1	239174049	PETLOKXHNUUKMQ-UDZALUMHSA-N	637.324	5.676	50	50	KKGA	
Cc1cc(Br)ccc1NC(=O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239203360	SFGVSKXRNGQQKD-BQLFOJHWSA-N	605.165	5.034	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4cc(Cl)ccc4Cl)ccc32)ccc1OCc1ccccc1	1857799618	OTBSYOFNHHVESY-PMERELPUSA-N	623.514	6.957	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(O)ccc4ccccc34)n2-c2ccccc2)cc1OC	2360016	XCUOSWLUHALTMJ-OCSSWDANSA-N	539.617	5.053	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc(Br)c1O	2705098	DUZOWZZWTOFDRH-UVHMKAGCSA-N	572.872	5.307	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1	4293265	QCQIMYAKOVOENM-UAMLYTHZSA-N	521.400	6.592	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccccc1OCc1ccc(Br)cc1	102266710	WWXDRIRGILFHDE-RDRPBHBLSA-N	516.480	5.735	50	50	KKGA	
O=CN/C(=C(\Cl)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102300240	HTAVGEYOPIKENI-RQZHXJHFSA-O	509.418	6.538	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1OCc1ccc(C(=O)OC)cc1	102316545	PEAZBPSOGXBMLD-ROMHNNFLSA-N	550.784	8.764	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)n2-c2ccc(Cl)cc2)cc1	150406170	KTFAJTQUYNBMSW-KVSWJAHQSA-N	635.769	6.369	50	50	KKGA	
O=C(NNC(=O)c1cc(C(=O)Nc2ccccc2)cc(C(=O)Nc2ccccc2)c1)c1cccc(C(=O)NNC(=O)c2cc(C(=O)Nc3ccccc3)cc(C(=O)Nc3ccccc3)c2)c1	150410968	URCFTZQAFWSOMX-UHFFFAOYSA-N	878.902	6.845	50	50	KKGA	
C=CC[C@@H](CC(=O)C[C@H](O)C[C@H](C[C@H](COCOCC[Si](C)(C)C)OCOCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccc(OC)cc1	169834431	FJOYJJGRODYWPD-UQWYANNHSA-N	885.300	9.481	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccccc1[N+](=O)[O-])N2	224678478	INDBPULSIXDSCZ-FAOGAKCWSA-N	523.998	6.744	50	50	KKGA	
CC(C)[Si](OC/C=C(/CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)(C(C)C)C(C)C	1501069153	UREWVIFUPCXMJC-KSLFJZROSA-N	649.074	9.603	50	50	KKGA	
O=C(NNS(=O)(=O)c1cnc(-c2ccc(Br)cc2)s1)c1cc(-c2ccccc2)nn1-c1ccccc1	2325879840	JMKOFYLRKXSTSF-UHFFFAOYSA-N	580.489	5.049	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1	1756264	HVPQVDJNRRURAS-AJBULDERSA-N	519.630	5.852	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3c(OCc4ccc(F)cc4)ccc4ccccc34)cc2)cc1	2520193	ZASBQOVNIZQIAV-QXUDOOCXSA-N	567.642	6.431	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl	2542568	XTWAGRZOSFDWSG-KVSWJAHQSA-N	546.819	6.170	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OCc1ccc(Cl)cc1	2581500	WDEPAFDLIQXBPX-VTNSRFBWSA-N	535.427	6.924	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4259228	FSZXHKFCERMBLC-NNSXYABKSA-N	548.614	7.055	50	50	KKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4287528	GCAOXOZYAAJOKY-MUUPNBPSSA-N	541.818	6.937	50	50	KKGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCCC)cc2)cc1	4335682	WWCDNULYLRHQBH-KCSSXMTESA-N	596.478	5.126	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)cc2OC)cc1	4360514	DHUSYUPBAPVPHJ-XICOUIIWSA-N	587.072	7.090	50	50	KKGA	
CCOC(=O)C1=C(CSc2nc(-c3cccs3)ccc2C#N)OC(N)=C(C#N)[C@H]1c1ccc(F)cc1	8809615	XVLYBKUUNGQWFZ-JOCHJYFZSA-N	518.595	5.238	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	29490942	PHOGFZNBJKCKON-LKUDQCMESA-N	558.642	5.672	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1)c1cccc(Br)c1	100853863	MITZBPUPZGGZEU-TURZUDJPSA-N	534.483	5.946	50	50	KKGA	
O=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O	101626165	LMSACJCIEWBGFE-AYLZGIOVSA-N	532.354	6.324	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OC)c1	102274246	OFXXZIQDMXOSAF-PPFNPFNJSA-N	567.727	6.190	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1cccc(Oc2ccccc2)c1	1746953	PKQSRKJWKUUFGW-ZCTHSVRISA-N	540.048	6.622	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)c(O)c1	1789809	JIIUQNQCSAFOFJ-RDRPBHBLSA-N	514.655	5.037	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(C(C)C)cc2)ccc1OC(=O)c1cccc(Br)c1	2521194	LOEBFYWTZINCCK-RWPZCVJISA-N	525.399	5.329	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530534	LQRWOBJHCBMPQF-KVSWJAHQSA-N	534.783	5.272	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2530584	DOSANDJEXFHXOU-FJEPWZHXSA-N	523.372	5.904	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2cccc3ccccc23)cc1OC	2544384	UWJXGHHYXUPQKJ-HNSNBQBZSA-N	534.568	5.759	50	50	KKGA	
O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4260664	VNPQOHANRLEGAO-VFLNYLIXSA-N	526.401	5.307	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)ccc1OC(=O)/C=C/c1ccccc1	4295997	ZNVLTCAYAVZHSM-OWMXODNISA-N	591.447	6.555	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4302582	SQJAWEMODQHZMK-UIUUPTCRSA-N	537.399	6.292	50	50	KKGA	
C=CCN1C(=O)[C@]2(C(C#N)=C(n3cccc3)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)c2ccccc21	12363538	WUTUGQZMNCASTE-PMERELPUSA-N	506.993	5.832	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cn1)C(n1cccc1)=C(C#N)[C@H]2c1cccnc1	12402325	STTNOPKHKSLGEN-HSZRJFAPSA-N	500.400	5.680	50	50	KKGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3cc(I)cc(I)c3OC(C)C)nc2c1	59641060	VQISQSIAOCAUKZ-AUWJEWJLSA-N	569.184	5.932	50	50	KKGA	
Br[C@H]1C[C@@H](Br)c2c1c1c(c3c2[C@H](Br)C[C@H]3Br)[C@@H](Br)C[C@H]1Br	153020850	AQGDCXRHIJHQNU-CMLZIERQSA-N	671.685	8.514	50	50	KKGA	
Cc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1C	2530629	IAJVZSNZSRWXDD-UVHMKAGCSA-N	515.791	5.468	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)c1	2531356	ORQUWFFQAZAACT-FJEPWZHXSA-N	520.372	5.763	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1Br	2532253	CPNULUWUQYWEAR-DHRITJCHSA-N	516.189	5.503	50	50	KKGA	
Cc1ccc(NC(=S)NNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(C(C)C)cc2)N3)cc1	2793913	ZMAOPZHXCRELPJ-PZJWPPBQSA-N	516.593	5.607	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232271	VZUNFLTXJIAVNS-OCSSWDANSA-N	598.906	6.246	50	50	KKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1cccc(Br)c1	5359738	YYWAKPVMHYPKAX-LQKURTRISA-N	527.875	6.133	50	50	KKGA	
CCOC(=O)[C@@H](CC)Sc1[nH]c(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	96022586	WVTWHCZPNOAVSH-GDLZYMKVSA-N	551.672	6.130	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1	102280384	MZLDGUBMOIPGQP-XICOUIIWSA-N	606.591	7.489	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)cc1	102295368	NCJWTWQEYLYCLC-NJZRLIGZSA-N	509.647	5.402	50	50	KKGA	
CO[C@@]1(C)O[C@H]2O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1	200543439	KJOXQJMJZSWNTR-RJVJZGPBSA-N	572.815	6.810	50	50	KKGA	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C[C@@H]1I	257349059	LEWFGYWUDKXYIJ-KQAOAMQBSA-N	556.613	8.453	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)n2-c2ccc(Cl)cc2)cc1	1817639	QMLUGJDNSLJGPZ-HNSNBQBZSA-N	584.101	6.418	50	50	KKGA	
CCCOc1ccc(Br)cc1/C=N/NC(=O)c1cc(Br)ccc1OCc1ccccc1	2506283	KSULXPVNARKIDR-JFLMPSFJSA-N	546.259	6.343	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Cl)c1Cl	2531155	RNLFNIIFURFMCJ-LUOAPIJWSA-N	569.626	5.717	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)c1	2531162	OBARDNIKCHVNHO-KKMKTNMSSA-N	549.208	5.372	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	2531241	ANOYRTIRZDXMOU-FDAWAROLSA-N	500.982	6.124	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4209652	DOEABEGCDZLZEC-IBBHUPRXSA-N	593.886	7.219	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccccc2Br)ccc1OC(=O)c1sc2ccccc2c1Cl	4209813	ZVHLRMPCLABGLR-PUIHGENOSA-N	587.879	6.463	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4229857	VIJQSUASLPFDIV-AYLNWMBDSA-N	513.402	6.345	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)sc2c1CCCC2	4282389	ZUIPOZVXCIQBHS-FDALDRLYSA-N	647.757	6.324	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)cc1	4347452	OZHFLLYKORKDHG-OKCVXOCRSA-N	529.420	6.093	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/C=C/c1ccccc1	4528086	BSQIMZNSYDITGR-GMYZBGTFSA-N	619.244	6.209	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)c(OC)c2)ccc2ccccc12	102287470	NVZLQQVYTKRWPU-KEIPNQJHSA-N	561.679	5.783	50	50	KKGA	
CC[C@@H]1CC/C=C(\C)[C@](O)(c2ccccc2)[C@@H]2C[C@H]3[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1	169834367	KVYDBGDEUCBFTP-WJPBWJPHSA-N	564.883	8.181	50	50	KKGA	
CC(C)(C)[Si](OC1CCN(CCOc2ccc(Br)cc2Cl)CC1)(c1ccccc1)c1ccccc1	230555446	KESATOZPDJHQSB-UHFFFAOYSA-N	573.047	6.522	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(O)ccc4ccccc34)n2-c2ccc(C)cc2)cc1	2340020	SAJBCNUGOIZJKI-OCSSWDANSA-N	523.618	5.353	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccccc4Br)cc3)cc2)cc1	2529682	HZNVIPUHXOLDFN-UXHLAJHPSA-N	592.471	5.541	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	2552888	FROHHDCZMDTZIE-ATZGPIRCSA-N	575.473	7.770	50	50	KKGA	
CCCc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(CN4CCSCC4)c3)c3ccccc3n2)cc1	2759851	OSURLYRFSRELBK-QNKGDIEWSA-N	538.717	6.176	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2OCC)cc1	4329796	KGANKHMALKPDAH-ROZPFKJRSA-N	559.446	6.318	50	50	KKGA	
COc1ccc(NC(=O)COc2ccc(/C=C(\C#N)c3ccc([N+](=O)[O-])cc3)cc2Br)cc1	16399622	NTHPFTJAMVFVJD-LDADJPATSA-N	508.328	5.448	50	50	KKGA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2nc3ccccc3s2)N1	59735649	NRMMXSRJDZMUQV-DEOSSOPVSA-N	545.621	5.735	50	50	KKGA	
CCOc1c(I)cc(I)cc1/C=C(/C#N)c1nc2cc(C)ccc2[nH]1	100483411	AMKDQQJTHQRFQZ-QPEQYQDCSA-N	555.157	5.543	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1cccc(C)c1	102281589	IAYUMRBSWVZQAN-IWBSIUBASA-N	571.600	8.908	50	50	KKGA	
c1ccc([P+](Cc2cccc3cccc(C[P+](c4ccccc4)(c4ccccc4)c4ccccc4)c23)(c2ccccc2)c2ccccc2)cc1	169670438	JQYZDHHGYWENLY-UHFFFAOYSA-N	678.796	9.828	50	50	KKGA	
CC[C@@H]1CC/C=C(\C)[C@@](O)(c2ccccc2)[C@@H]2C[C@H]3[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C=C[C@H]3[C@H]2CC(=O)O1	169834375	KVYDBGDEUCBFTP-HHIJEPPQSA-N	564.883	8.181	50	50	KKGA	
C[C@@H](CCC(=O)N/N=C\c1c[nH]c2ccccc12)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	253497765	NSYXTAJIOOWVSE-PQXMHKTKSA-N	533.757	6.025	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Br)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	253531106	RHVUWCOPIAXOFJ-LFBYZHCISA-N	565.746	10.076	50	50	KKGA	biogenic
CC1(C)O[C@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)CN1C(=O)CI	1772491724	AHMCITDLGPUKFA-XQQFTIAHSA-N	525.471	5.287	50	50	KKGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3cc(Cl)ccc3Cl)ccc2[C@H]1c1ccc(F)c(F)c1	1857798723	GTYJMMPMRSVNPN-OAQYLSRUSA-N	509.317	5.257	50	50	KKGA	
C=CCOc1ccc(Br)cc1C(=O)N/N=C/c1ccccc1OC(=O)c1ccc(OC)cc1	2506255	SVAWODMFRDMPMZ-JVWAILMASA-N	509.356	5.006	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543955	ZNSRCMNZMWKGEQ-AYLNWMBDSA-N	546.363	5.437	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4209734	JYOIWPXQIYUTSM-DZELJBCFSA-N	561.874	7.388	50	50	KKGA	
COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc(OC)c1OC	4229797	OZOIWZMCEBZOMI-CCVNUDIWSA-N	524.982	5.564	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)cc1	4302327	PHLDFSBRPKPZAN-STBIYBPSSA-N	510.974	5.276	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1F	6446967	PJFJDJDWUVCTLW-KKMKTNMSSA-N	531.838	5.882	50	50	KKGA	
CCN1C(=O)[C@@]2(C(C#N)=C(n3cccc3)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21	12412000	PYAAVBXUGSZDFM-WJOKGBTCSA-N	506.581	5.787	50	50	KKGA	
O=C(N/N=C/c1cn(Cc2cccc(C(F)(F)F)c2)c2ccccc12)c1ccc(Br)s1	20533894	SSTPWEAWDUIIOM-LUOAPIJWSA-N	506.347	6.296	50	50	KKGA	
O=C(CF)NC(=C(Sc1ccccc1)Sc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101011596	QTDOQONGUZFXOC-UHFFFAOYSA-O	580.710	7.777	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	102281081	VDXDNIBYBAJEON-FEZSWGLMSA-N	513.122	8.491	50	50	KKGA	
C=C1[C@@H](OCOC)CC[C@]2(C)[C@@H]1C[C@H]1C(O[Si](C)(C)C)=CC[C@@H]([C@@H](OCOCC[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C1(C)C	169833888	ZLGHIKXIOCSMAB-ZZJMCRNOSA-N	641.127	8.667	50	50	KKGA	
Cc1c(NC(=O)CCCCCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)ccc(Br)c1Cl	239254587	YLABJBGWIRKLOW-WITHRNOMSA-N	639.610	5.688	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4C[C@](C)(C(=O)Cl)CC[C@]4(C)CC[C@]23C)C1(C)C	1500978127	GYSQKEQBYGVGJC-FPFKMVNQSA-N	517.194	8.485	50	50	KKGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3cc(Cl)ccc3Cl)ccc2[C@@H]1c1c(F)cccc1Cl	1857798719	DURINBKHNTXGMD-FQEVSTJZSA-N	525.772	5.772	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(COc3c(Br)cc(C)cc3Br)cc2)cc(O)c1O	1875264499	XQGSGSMNYVQVDA-KBKYJPHKSA-N	564.230	5.283	50	50	KKGA	
O=C(NNS(=O)(=O)c1csc(-c2ccc(Br)cc2)n1)c1cc(-c2ccccc2)nn1-c1ccccc1	1875351231	OYOFWKZCQKCPIJ-UHFFFAOYSA-N	580.489	5.049	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2csc3c2CCCC3)cc1CSc1nc(C)cc(C(F)F)n1	2090004	SFTBIQBIADMTQJ-LUOAPIJWSA-N	502.612	5.728	50	50	KKGA	
CCOC(=O)c1c(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)c2C)sc2c1CCCC2	2294251	IIIYPTHWTRNQEQ-RGEXLXHISA-N	508.043	6.410	50	50	KKGA	
CCSc1sccc1[C@@H]1C(C#N)=C(N)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC(C)(C)C2	2542324	ZKZDFIRWMFDFTN-HXUWFJFHSA-N	503.615	6.820	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210049	NUPQAXTYCDIPPX-ALQBTCKLSA-N	624.147	7.264	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccccc1Br	4210755	PEIAGZVWUGWKJG-LGJNPRDNSA-N	513.800	6.300	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C(C)C)ccc3C)cc2OC)cc1	4296238	MDIFFABTKBXBIX-FDAWAROLSA-N	518.610	5.664	50	50	KKGA	
CCN(CC)c1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)c(OCc2ccc(Cl)cc2)c1	8407109	NVZRSOXRWIAAIS-XQNSMLJCSA-N	523.040	6.469	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccccc3Cl)cc2OC)cc1	25782406	QHZAMNZDQOLZRA-STBIYBPSSA-N	510.974	5.276	50	50	KKGA	
CCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C(C#N)C#N	150566527	UPLSQQHGGPTFJL-UHFFFAOYSA-N	658.756	9.232	50	50	KKGA	
COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(N2CC[C@@H](CO[Si](C)(C)C(C)(C)C)C2)nc1F	169794020	POKUJHAYXYKFDA-PZUNEJSGSA-N	527.757	5.457	50	50	KKGA	in-vitro
CCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(F)c(F)c2)cc1Cl	1775977146	WLWFOIGSKDVSED-QFIPXVFZSA-N	517.315	6.108	50	50	KKGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	2391562	FXEPQNCBKLYECE-OCSSWDANSA-N	554.455	6.137	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	2566874	XRNKUCABWCEZPP-LQKURTRISA-N	503.352	5.351	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC(=O)C(C)(C)C)C[C@@H]34)[C@@H]2CC(=O)O1	169834856	JOWPZKHIEBAHCX-OCKOTVHWSA-N	600.913	7.820	50	50	KKGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@@H]5Br)[C@@H]4C3=O)cc2)cc1	245225977	CKFDBMWYGMEUSK-ZSFLFHMJSA-N	812.147	6.044	50	50	KKGA	
CO[C@H]1O[C@H]2CC[C@@H](c3ccccc3)C[C@H]2[C@@H](SS[C@H]2[C@H]3C[C@@H](c4ccccc4)CC[C@H]3O[C@@H](OC)[C@@H]2NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1	257346948	HBQZSSYTOYGXCL-HOEZTAEASA-N	793.064	8.613	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)cc3)n2-c2ccccc2)cc1	1829466	DGOHCNVGWGKYEQ-CVKSISIWSA-N	506.429	5.248	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)c1ccc(Cl)cc1Cl	4295632	CRMPGSFBAVFUQJ-VWJSQJICSA-N	616.295	7.056	50	50	KKGA	
C/C(=N\NC(=O)CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2	150420642	QSIKETLMFYAUIR-BXUVSBEQSA-N	639.709	6.296	50	50	KKGA	
CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1c(C[C@H](Br)CBr)cc2c(C)cc(=O)oc2c1C	150578066	UZXYTNAFPQAFFR-NKNQFRNOSA-N	657.421	5.718	50	50	KKGA	
c1ccc(P(=Nc2nonc2-c2nonc2N=P(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	169714735	XKVDSUQMJYIGNC-UHFFFAOYSA-N	688.668	7.738	50	50	KKGA	
c1ccc(B2Oc3ccc4ccccc4c3[C@H](P(c3ccccc3)c3ccc(P(c4ccccc4)[C@@H]4OB(c5ccccc5)Oc5ccc6ccccc6c54)cc3)O2)cc1	195814230	HFONEQXSXTXHEG-MNGRFLIGSA-N	810.444	9.865	50	50	KKGA	
CC[C@H](O)CCCC[C@](C)(O)[C@H](O)[C@H]1C[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C=C[C@H]2[C@@H]1CCO	216532624	ZJRBBWWIDUEWCS-YWMWFLQLSA-N	524.859	5.667	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)s3)n2-c2ccc(Cl)cc2)cc1	1880409	BGXOGKUAVDSCHR-BRJLIKDPSA-N	562.902	5.663	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc1	2542830	LAWNNQHZWAATTC-WCMJOSRZSA-N	550.398	5.853	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	2544330	WBKDACFKIRCLDL-OCSSWDANSA-N	568.438	5.777	50	50	KKGA	
COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	2726924	QLOIGUYYUXHAGZ-UHFFFAOYSA-N	525.417	5.167	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1	4347489	DZVNAPGTKIYQNV-RMHLZVGTSA-N	502.570	6.438	50	50	KKGA	
COc1ccc(-c2nn(Cc3ccc(Cl)cc3)cc2/C=C(C#N)/C(O)=N/c2nccs2)cc1OC	20259251	OZPPIIJLBXGWDV-WOJGMQOQSA-N	505.987	5.921	50	50	KKGA	
COc1ccc(OC)c2cc(/C(C#N)=C/C(=C/N(C)C)C(/C=C(\C#N)c3ccc4c(OC)ccc(OC)c4c3)=C/N(C)C)ccc12	104313007	NSEJKIIXBPYQIZ-FLHYQJCXSA-N	614.746	7.433	50	50	KKGA	
CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)[C@@H](C(=O)C(C)(C)C)n3nnc4c(C(=O)Nc5ccc(NNC=O)cc5)cccc43)c2)c(C(C)(C)CC)c1	150404016	JQOOVKFYMFBDKA-VQJSHJPSSA-N	865.476	9.378	50	50	KKGA	
CC(C)(C)c1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc(C(C)(C)C)c1O	2360649	WTVSCSNRDNMOQJ-BIZUNTBRSA-N	541.721	6.477	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccccc2Cl)ccc1OC(=O)c1sc2ccccc2c1Cl	2521946	LJXOBZCCMQUWBU-XODNFHPESA-N	529.401	5.965	50	50	KKGA	
CCCCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OCc4ccccc4F)cc2)C(C#N)=C(N)O3)cc1	8854902	KQKUGNXCKDWUOG-SANMLTNESA-N	510.569	6.192	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(S)N[C@@](O)(c3ccccc3)[C@H]2[n+]2cccc3cc(Cl)ccc32)cc1	33661430	HXWFBNJBHHUSOH-FULLSBAXSA-O	501.031	5.228	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)c(Br)c(Br)c1O	100506466	SZZQZTKMHLNSRK-TZBMKNORSA-N	593.297	5.299	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1	102274582	MSZLOSBOEKNMLC-FDAWAROLSA-N	590.515	5.393	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCC)cc1	102275470	YUPPTQKYHUIYLI-MWAVMZGNSA-N	545.518	7.438	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	102282330	YZUBBZDRSZNSJM-WEMUVCOSSA-N	507.074	8.083	50	50	KKGA	
O=C(N[C@@H](CSSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O)OCC1c2ccccc2-c2ccccc21	150351604	FWRWVOZABQSEGS-ZPGRZCPFSA-N	878.938	5.397	50	50	KKGA	in-vitro
C=C[Si](C)(C)O[Si](O[Si](C)(C)C=C)(O[Si](O[Si](C)(C)C=C)(O[Si](C)(C)C=C)C1CCCCC1)C1CCCCC1	170172470	DUHRTKROMQPNOO-UHFFFAOYSA-N	643.283	9.337	50	50	KKGA	
C=CCn1c(CNc2ccc(C)cc2)nnc1S[C@H](C)C(=O)NN=Cc1ccccc1OCc1cccc(Br)c1	245239382	IGHPWJLWHBSUOT-JOCHJYFZSA-N	619.589	6.357	50	50	KKGA	
O=C(CSc1nnc(CNc2ccc(Br)cc2)n1-c1ccccc1)NN=Cc1ccccc1OCc1ccccc1	245253603	JBCZFZZXALROSZ-UHFFFAOYSA-N	627.568	6.463	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC5=C([Si](C)(C)C)CC[C@H]5C[C@]4(C)[C@@H]3CC[C@]12C	257355934	DQBDMVMCCNBUEW-UQHHTMFSSA-N	500.960	9.613	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2585008	CYWOOWDOCWQRHU-LGJNPRDNSA-N	502.310	5.283	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2OC)cc1	4282250	WXEFJWLTAHAGRA-ROZPFKJRSA-N	559.446	6.318	50	50	KKGA	
C=C1[C@H](C/C=C(\C)CCC2OCCO2)CC[C@H](C)[C@@]1(C)CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C	169832078	WAKUJSILCDMKRM-NZVPHFAFSA-N	675.039	9.152	50	50	KKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CC[C@H]([S@](=O)c4ccccc4)[C@@]24OC(=O)O[C@@H]14)[C@H]3O[Si](C)(C)C(C)(C)C	257358141	RWSBUAIAKKNRSI-IMKMYBTPSA-N	518.792	6.838	50	50	KKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)cc1	2532256	GTZZASZYDMUDKF-KBVAKVRCSA-N	500.982	6.365	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4260983	BARUQEPHOFLMGZ-RYIQHYGLSA-N	622.725	7.615	50	50	KKGA	
CCCOc1ccc(Br)cc1/C=N/NC(=O)CCCCC(=O)N/N=C/c1cc(Br)ccc1OCCC	4527820	XWGLFMVFVGMZJS-YAGSLNJISA-N	624.374	5.950	50	50	KKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(OCc3ccc(C)cc3)cc2)[nH]n1)c1ccc(-c2ccccc2)cc1	9374840	PPIDOIDNBVHEAB-GZZLJNBRSA-N	500.602	6.785	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	102290014	SHJIJTUZGSTWTC-FEZSWGLMSA-N	557.573	8.600	50	50	KKGA	
COc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccccc2[C]2[CH][CH][CH][C]2[C@@H](C)P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C	169731015	MEXCCGJKKAQDIO-GDLZYMKVSA-N	925.751	12.416	50	50	KKGA	
C=C[C@@H](C)C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COCc1ccc(OC)cc1)[C@@H](O)CC(=O)OC(C)(C)C	169836148	YGAUHIRQELIBMO-MNPVIKMFSA-N	550.853	7.159	50	50	KKGA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccccc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	252427751	DSXQTTNZNHITDJ-PITQNBTMSA-N	560.459	7.594	50	50	KKGA	
CC(C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@]2(C)C=C[C@H]1C[C@@]2(O)/C=C/[C@H](C)COCc1ccccc1	257358684	VULSGKUUSZZNST-HEQFATJLSA-N	512.851	8.023	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c(OC)c1	2544122	VQJCOLUGNUASGP-WKULSOCRSA-N	557.828	5.588	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccccc1Cl	2566850	ZLEYDKZOYIZJRB-FDAWAROLSA-N	514.965	5.764	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)cc1	4302386	KDDBTNIIKKVWBS-VMJBBSNPSA-N	507.801	6.152	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4355460	XONWPVMOKAGDEA-LQCVWJHPSA-N	543.417	6.253	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	102290991	PWSFUYGPFUGXBF-BIZUNTBRSA-N	548.511	6.700	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	102291471	OCOSOTJYWYYABQ-QCFMCPCVSA-N	547.719	6.946	50	50	KKGA	
CCOC(=O)c1c(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)[C@@H](C(=O)c3cccs3)[C@](O)(C(F)(F)F)N2)sc2c1CCCC2	150386733	XIZYZRZKBPJEOU-VQGKEWTASA-N	710.221	7.062	50	50	KKGA	
CC(C)O[P@](=O)(c1ccccc1)c1ccc2c(c1)OCCOCCOc1cc([P@](=O)(OC(C)C)c3ccccc3)ccc1OCCOCCO2	169714808	ZDGJRESWDLQNHF-CDKYPKJRSA-N	724.724	6.257	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](N3C=C[C@H](NC(=O)c4ccccc4)N(C)C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	197366657	NYYLNLXPSZHDLV-FXGFHCDTSA-N	780.007	7.126	50	50	KKGA	
C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C	214482271	UWQYUGYTYHVMRT-GMOYTCNHSA-N	835.153	5.232	50	50	KKGA	
CCCCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239174111	PHJRZLMQTWPBTR-OMIWWWDHSA-N	569.334	6.015	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H](C(C)=O)[C@@H](SS[C@@H]4C[C@@H]5[C@@H]6CC=C7C[C@H](OC(C)=O)CC[C@]7(C)[C@@H]6CC[C@]5(C)[C@@H]4C(C)=O)C[C@H]32)C1	253618837	WTGBZFMOIHVDHS-BUEKBBGTSA-N	779.162	10.524	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1	1883326	MAVFGXKHTFNFKQ-LSFURLLWSA-N	543.921	5.497	50	50	KKGA	
CC(C)(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1	2322635	KYBPMLQKVMJEEU-STBIYBPSSA-N	548.510	6.237	50	50	KKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c1	2566847	OHSNWHJIOQVVGV-RWPZCVJISA-N	509.400	5.629	50	50	KKGA	
COc1ccc(C(=O)[C@@H](Br)[C@@H](c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1	3106575	PSIXPXATYCPBMX-RTWAWAEBSA-N	542.223	5.638	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3)cc2OC)cc1	4261327	HJUPYRPMAMGDIK-UZWMFBFFSA-N	526.589	5.776	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1ccc(OC)cc1	4303366	IBWOSYACXOOIAR-QCLOQBNLSA-N	512.562	5.384	50	50	KKGA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI	100035459	QVTHRDRXTVTNEK-UHFFFAOYSA-N	524.005	6.186	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	102307620	LTQZEQLPUBEWGJ-PSHRDLNQSA-N	547.847	6.998	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	102307623	LTQZEQLPUBEWGJ-JTMUHXODSA-N	547.847	6.998	50	50	KKGA	
CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(N)nccc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	196029262	SOGOMPJANKBXFD-IGGXFAESSA-N	609.049	7.714	50	50	KKGA	in-vitro
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)cc3)n2-c2ccc(C)cc2)cc1	1901597	NDZHHLBDVDAMIU-JFLMPSFJSA-N	536.455	5.256	50	50	KKGA	
O=C(COc1cccc(Br)c1)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4209881	FYHCXDMIIWIQPK-UVHMKAGCSA-N	543.826	6.066	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1sc2ccccc2c1Cl	4210948	GEZDPYIZNMYGEM-AHDSZGRNSA-N	559.043	6.853	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	4232331	CYMBSTGACHEUSX-KCSSXMTESA-N	656.942	6.285	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4283030	OATMMYOVEZMVJE-VTNSRFBWSA-N	619.859	5.663	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4347117	VJSGCLGZGNVXLW-AABVJFSESA-N	624.864	6.482	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CCCCCC(=O)N/N=C/c3ccc(OC(=O)c4ccc(OC)cc4)c(OC)c3)cc2OC)cc1	4527843	UAEBPEZNOYQSNL-FQMUTUERSA-N	724.767	5.710	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/c1ccccc1	4528039	IWWCPKMTDVNYMS-AFUMVMLFSA-N	593.206	5.544	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(Cl)c(Cl)c1	100611995	XOFMFCFSFUMXHG-RWPZCVJISA-N	530.868	6.527	50	50	KKGA	
O=C(N/N=C\c1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1)c1cc2ccccc2o1	150346209	KIAFMUPKNAOTDF-ZRGSRPPYSA-N	667.197	5.893	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Sc2nnc(CNc3ccc(I)cc3C)n2-c2ccccc2)cc(Cl)c1O	150391667	LYBGNJZBMHYNJJ-XJTZLMEGSA-N	676.968	5.791	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(I)cc(I)c3O)n2-c2ccccc2)cc1OC	150428070	VICWTKCUMWDZFM-XODNFHPESA-N	741.349	5.109	50	50	KKGA	
C/C(=C\CC[C@H](C)[C@@H](CI)OC(=O)/C=C(\C)[Sn](C)(C)C)COCOCC[Si](C)(C)C	169831820	KRFUHMPOFCOWHL-DWMFNVETSA-N	659.310	6.848	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	170162862	QKWKXYVKGFKODW-YOEDQOPESA-N	902.115	9.177	50	50	KKGA	
CC[C@@H]1CCC=C(C)[C@@](O)(c2ccccc2)[C@@H]2C[C@H]3[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C=C[C@H]3[C@H]2CC(=O)O1	1501069206	KVYDBGDEUCBFTP-KUGQZDHJSA-N	564.883	8.181	50	50	KKGA	
CC1=C(C(=O)Nc2c(C)cccc2C)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(Cl)c2C)N1	1113879	FKQKFPMUQJOUKQ-AREMUKBSSA-N	547.080	6.565	50	50	KKGA	
CCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(Cn4nc(C)cc4C)c3)c3ccccc3n2)cc1	2091001	HAXKDCWTTNDGIJ-HNSNBQBZSA-N	533.632	5.935	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4cccc(C)c4)cc3)cc2)cc1	2529675	JCTULSKMYZKIOR-NDZAJKAJSA-N	527.602	5.087	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530138	RDQWOGNVUSSXJH-YWYBQLPVSA-N	557.433	7.437	50	50	KKGA	
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	2531194	KKTFJFZIQWTUNN-RDRPBHBLSA-N	520.010	5.484	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(N)=C(C#N)[C@H]2c1cccc([N+](=O)[O-])c1	3666732	OUVFKJWOHBTQCM-XMMPIXPASA-N	513.623	5.738	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cc(C(C)C)ccc2C)cc1	4230285	OPGVOAZKYHUJGA-WKULSOCRSA-N	523.427	5.938	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1	4258531	LURWVDKRMAMQEH-NKZWWHGNSA-N	515.791	5.548	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)cc1	4296247	LNJJFUMFYXVYQV-OGLMXYFKSA-N	509.400	5.540	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1	4302956	MHUDIWIHJYCDHI-WCMJOSRZSA-N	542.419	5.272	50	50	KKGA	
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2cc(C)c(Br)cc2C(C)C)c1	102306883	PQGDMBRBGHMZJZ-WCMJOSRZSA-N	545.481	6.571	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1	150351098	ZBHUCMOIYJHDLA-ALQBTCKLSA-N	642.561	6.325	50	50	KKGA	
COc1ccc(O)c(/C=N/NC(=O)[C@H](C)Sc2nnc(CNc3ccc(I)cc3C)n2-c2ccccc2)c1	150391684	OCPQRFLFXGVMLB-KQPIQEFLSA-N	642.523	5.138	50	50	KKGA	
COc1cccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(COc4ccc(F)cc4)c3)c3ccccc3n2)c1	2089933	SOQNATVFALSMQO-ALQBTCKLSA-N	535.575	6.401	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(N)=C(C#N)[C@H]2c1ccc(Br)s1	2187802	NVWFAHYDEMPLGU-IBGZPJMESA-N	522.390	6.470	50	50	KKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1	2530627	UTYGPYXQQSTMBO-CCVNUDIWSA-N	529.818	5.974	50	50	KKGA	
O=C(COc1ccc(Cl)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2531178	NNNDIIHKBMKMAZ-FDAWAROLSA-N	528.948	5.308	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)c1	2543765	YWMJJPWECOTYCO-MUFRIFMGSA-N	530.378	5.219	50	50	KKGA	
CCCOc1ccc([C@@H](O)[C@@H](CC[C@H](CN(CCCl)CCCl)[C@@H](O)c2ccc(OCCC)cc2)CN(CCCl)CCCl)cc1	150405653	VOTQFRADSFRZND-JDYLGNGMSA-N	694.612	7.603	50	50	KKGA	
CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)N/N=C/c3ccc(OCc4ccccc4)c(OC)c3)cc2)sc2c1CCCC2	150485679	GSECKGFOKYJTMH-UZBOQNITSA-N	655.773	6.561	50	50	KKGA	
Cc1ccccc1NC(=O)[C@@H]1[C@H](c2ccccc2I)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N[C@]1(C)O	150662372	VGFWJBMPRZJZRL-UWPQIUOOSA-N	717.427	6.119	50	50	KKGA	
C=C(C)C(=O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](CCCOC(=O)C(=C)C)(O[Si](C)(C)C)O[Si](C)(C)C	169834070	JCMFXEIQKSSNTG-UHFFFAOYSA-N	683.257	7.306	50	50	KKGA	
COC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)cc1	1170620	NIAYYFJFJCOFBM-XDHOZWIPSA-N	536.338	5.269	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(Oc4ccccc4)c3)nnc2-c2ccc(Cl)cc2)cc1	2389035	IPJYCSOSLWHEPP-BIZUNTBRSA-N	554.075	6.931	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1	2530634	SGRSSKNXQZKGSZ-JFLMPSFJSA-N	515.791	5.874	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(Cl)cc1	2543807	NUGNGUPVVKPCHV-VVEOGCPPSA-N	534.827	5.505	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)c1ccccc1OCc1ccc(Cl)cc1	2553259	CZNAOFNVCIBXMR-QXUDOOCXSA-N	534.999	7.055	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4230173	ZQTQZSRJMXUGDV-JEPNHJGPSA-N	591.023	6.054	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C)ccc3C(C)C)cc2OCC)cc1	4326785	HPGKRAQFTWISTB-FDAWAROLSA-N	518.610	5.664	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)sc2c1CCCC2	4347123	DFDXBZZILDHHOQ-AMVVHIIESA-N	588.469	5.418	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1	102294681	HRCVSQGPOQKRDO-NJZRLIGZSA-N	509.647	5.402	50	50	KKGA	
O=C(N[C@@H](CCSSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21	150351052	NCFXZAOAWVFTCF-HEVIKAOCSA-N	712.846	7.132	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc(Br)c1OCc1cccc2ccccc12	150561563	ZTDZKYKADKSJMY-MHDJOFBISA-N	639.470	5.167	50	50	KKGA	
Brc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169717066	LQZWKHMAYVTHAJ-UHFFFAOYSA-N	707.632	9.437	50	50	KKGA	
CC(C)(c1ccccc1)c1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@H]5Br)[C@@H]4C3=O)cc2)cc1	239121173	JLYYHAXYIRGYLC-DKYHJMRNSA-N	609.358	7.087	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)C(Cl)Cl)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257348393	FFSDQBPIYFOSQY-KOVUTJDXSA-N	539.672	9.459	50	50	KKGA	
C=C[C@@]12CC[C@@H]([C@@H](OCc3ccc(OC)cc3)[C@]1(O)/C=C\C(=C)CCCO[Si](C)(C)C(C)(C)C)C2(C)C	257359293	ZKDXHMSPPZTWIE-WOPBZYRHSA-N	526.834	7.848	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1I)c1ccccc1	2543242	HAKHNRQKUSQVNP-ZMOGYAJESA-N	549.162	5.037	50	50	KKGA	
CCc1ccc(C(=O)[C@H](Br)[C@@H](c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1	3123127	QSEZLRZNZFDQBO-FGZHOGPDSA-N	540.251	6.192	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl	4232349	DVRNGLBRXVPALC-WCMJOSRZSA-N	647.334	6.540	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1	4295616	SLFNIRJGHGUELS-HPNXWYHWSA-N	574.633	6.566	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)sc2c1CCCC2	4326682	AFFIFOOVYGHKCC-AABVJFSESA-N	638.529	6.572	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4326710	VOHJONIDSVHIIL-ZKJHFGPLSA-N	580.660	6.002	50	50	KKGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)sc2c1CCCC2	4355690	MOXPHNYMKQNOFH-KULFSUQXSA-N	661.523	6.333	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccc(NS(=O)(=O)c2ccccc2)cc1	102289195	RVIMHBMYKFWLKP-ALQBTCKLSA-N	618.498	6.931	50	50	KKGA	
C[C@@H]([C]1[CH][CH][CH][C]1c1ccccc1P(c1ccccc1)c1ccccc1)P([C@@H]1C[C@@H]2CC[C@H]1C2)[C@@H]1C[C@H]2CC[C@@H]1C2	103615002	CGFLFABMIGBJIL-KPZMPKODSA-N	573.721	8.816	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(/C=C/[C@@](COCOCC[Si](C)(C)C)(OCc1ccccc1)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)C(=O)[C@@H]2O	169835093	CXGORTWQFFOFBN-PFQUVKGVSA-N	779.293	9.303	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520162	SRGCJDDHFGVTCE-DPNNOFEESA-N	597.052	6.115	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc(Cl)c2)cc1	4287054	YRBUVSGZFLKLTC-VULFUBBASA-N	501.764	5.484	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)CSC1=C(C#N)[C@H](c2ccc(OCc3ccccc3)cc2)CC(=O)N1	9329453	ZTWNMUBXFFALHM-QFIPXVFZSA-N	518.038	5.938	50	50	KKGA	
CCCC/C(=N/NC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12)c1ccc(OCCC)cc1	20572626	BXYGQTOCUKSELQ-KGGMANCPSA-N	500.042	7.668	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	102276400	KZVLWHFUHDJTHI-QCFMCPCVSA-N	571.674	5.832	50	50	KKGA	
C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	150663662	ZUUPFVQINIUVRA-MBSFUZNYSA-N	622.417	6.258	50	50	KKGA	
CC1(C)OB(c2ccc(CP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)OC1(C)C	169974972	QFKBJKZUBNWCIZ-UHFFFAOYSA-N	559.293	6.326	50	50	KKGA	in-vitro
O=C(O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc(Cl)cc1)N2	229844124	NCAUWHCQRGJPCQ-NCIBMYPZSA-N	515.418	6.985	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Br)cc2F)C2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1	707174	FYCZGPYDSJTVQW-FQEVSTJZSA-N	517.196	5.655	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)[C@H]1c1ccco1	841814	AMTNTBLSPULUOL-VWLOTQADSA-N	579.476	5.757	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(N)=C(C#N)[C@@H]2c1ccc(C(C)(C)C)s1	2188807	IMKWMNYNSNFYFE-XMMPIXPASA-N	516.736	6.798	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(N)=C(C#N)[C@H]2c1ccc(C(C)(C)C)s1	2188808	IMKWMNYNSNFYFE-DEOSSOPVSA-N	516.736	6.798	50	50	KKGA	
Cc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	2531386	OQKBHDJLPXPOHH-ATZGPIRCSA-N	590.419	5.829	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(Cl)cc2)cc1	2542456	LVEWSBONJFFPBS-RWPZCVJISA-N	545.817	5.640	50	50	KKGA	
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1ccccc1OCc1ccc(Cl)cc1	2543719	MEWVFSLOYGRMGA-KBVAKVRCSA-N	505.401	6.915	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4261297	TVJBTKTZRPWGJY-YEVVNVGGSA-N	507.373	6.283	50	50	KKGA	
C/C(=N\NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1	8455965	UHYOJLLOONMERA-KCSSXMTESA-N	536.419	5.410	50	50	KKGA	
C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100212084	ONNGJOMABHCYGX-MZFJOGFUSA-N	564.649	7.488	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc(OC)c1OC(C)=O	100612792	PUCJJCQKGGTFPP-KCSSXMTESA-N	587.702	5.417	50	50	KKGA	
Cc1ccc(S/C(Cl)=C(\NC(=O)c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	101126752	VYXMEALYJPKXCN-NWBJSICCSA-O	565.098	7.877	50	50	KKGA	
O=C(N/N=C\c1ccc(C(F)(F)F)cc1)C1=NO[C@H](CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1	150352436	BJPIGQCNFFVNGY-DPJHPTNWSA-N	695.017	5.310	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1	2520087	DKKNUIDCXGCEFR-RQXXSLPSSA-N	578.672	7.461	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542569	MEOOQHMLTODSLG-XKJRVUDJSA-N	569.228	6.007	50	50	KKGA	
CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1	4210417	MGLZAUHQEJCXSV-WKULSOCRSA-N	523.010	5.874	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc4ccccc34)cc2)cc1	4287039	CVGHEUMHGZYEMX-AJBULDERSA-N	509.562	5.327	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCC)cc3)c(OCC)c2)cc1	4295908	AKTLWBRNPOLOSZ-TWKHWXDSSA-N	502.567	5.422	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)c2cccs2)N1	8386658	VINSMCFJBUUORR-XMMPIXPASA-N	506.052	6.352	50	50	KKGA	
Cc1c(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C	29491191	FXUPAIDMRIIWKV-OQKWZONESA-N	579.458	5.645	50	50	KKGA	
COc1c(C)cc(P([C]2[CH][CH][CH][C]2[C@@H](C)P(C2CCCCC2)C2CCCCC2)c2cc(C)c(OC)c(C)c2)cc1C	100167705	BIRBKVMIJAZERM-GDLZYMKVSA-N	589.761	9.639	50	50	KKGA	
CC(C)(C)c1cc(/C=C(\C#N)c2cccc(/C(C#N)=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1O	102317741	SKCKQLWEIBPRJZ-RKMZGRCJSA-N	588.836	10.416	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1	150610061	HBFPKSLUGWMOCM-SKPVJXRPSA-N	822.507	7.218	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@H]5Br)[C@@H]4C3=O)cc2)cc1	239309900	HXOUIALPLJVRQN-QQCYUGKGSA-N	723.414	5.329	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	252428128	QWYTWCUOTIWUPQ-BFYKDQAASA-N	590.883	7.313	50	50	KKGA	
CCCCCCCC[C@@H](Br)[C@@H](Br)CCCCCCCC(=O)OC[C@@H](O)CO	1501017428	XXBCOZLVGAZRSV-ZCNNSNEGSA-N	516.355	5.891	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1nnc(-c2ccccc2)s1	4287087	RJOISTALVBAHFQ-KVAAJVFYSA-N	660.495	6.039	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc4ccccc4c3)cc2OCC)cc1	4354452	NTINOXZLBJCZIV-OQBLXMOZSA-N	540.616	6.164	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccc([N+](=O)[O-])cc1	9334150	VXBHIPBGIOUVTB-WGOQTCKBSA-N	506.975	5.128	50	50	KKGA	
Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)N/N=C/c2c(OS(=O)(=O)c3ccc(C)cc3)ccc3ccccc23)cc1	150348133	HWXQIJHBVZUADH-DBMXBCQFSA-N	734.812	5.746	50	50	KKGA	
CC(C)(C)[Si](OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)c1ccoc1)(c1ccccc1)c1ccccc1	169834247	JDVOMLWGPGMEER-YBZKQSBQSA-N	604.819	7.210	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)cc1	2520339	ZQJRPOQSGAKSGN-UVHMKAGCSA-N	528.790	5.027	50	50	KKGA	
Cc1cccc(NC(=S)NNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(C)c(C)c2)N3)c1	2794271	XXJQEXKXSJXVCG-ICSRJNTNSA-N	502.566	5.100	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4209593	KALQDRMEWDHKNF-OKCVXOCRSA-N	514.990	6.456	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4260979	YSCZSLGFERFSNI-VTNSRFBWSA-N	603.404	5.149	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)cc2OCC)cc1	4287574	VTMKTYAJJCFTSK-KCSSXMTESA-N	591.458	6.148	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1ccc(OC)cc1	4303364	IBWOSYACXOOIAR-LQCVWJHPSA-N	512.562	5.384	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1	4372550	RTNSZLNWCBZHPY-OGLMXYFKSA-N	509.400	5.540	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253502371	DFUXHMHWOWANRY-ROKUIMJUSA-N	567.836	10.525	50	50	KKGA	
C[C@@H](CCC(=O)NN=C1C(=O)Nc2ccc(Br)cc21)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	1857801086	QFTUAKDRYLKMFZ-MAYARNBJSA-N	614.625	5.628	50	50	KKGA	
CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)[C@H]1c1ccco1	1137408	OFTDEUXLOUSZRC-DEOSSOPVSA-N	515.591	5.056	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Cl)cc1	2089886	ZGSUWEREUMYBPA-SSEXGKCCSA-N	599.087	7.085	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1OC	2331082	LSKIOPJMPHOCEA-MUFRIFMGSA-N	536.057	5.546	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1cccc(Cl)c1Cl	2391574	RVHWRFIRGNWFQG-LUOAPIJWSA-N	525.175	5.608	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1	2520070	CHARSLBFZQLWJH-KCSSXMTESA-N	585.458	5.678	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2531128	FGMXCQCMNGUQSR-KBVAKVRCSA-N	521.400	6.919	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)C(=O)Nc1cccc2ccccc12	2543680	MRKLBIGULQBMAX-KCSSXMTESA-N	521.960	5.954	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1	2543928	OBGRIBGYKZBYQP-KKMKTNMSSA-N	552.208	5.513	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1	4295839	GFVXJLCOHHOSEO-RUMWWMSVSA-N	520.541	5.454	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)c(OC)c2)sc2c1CCCC2	4296144	QSVARYAKMXNOII-XAZZYMPDSA-N	618.495	5.427	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)c1ccc(OCc2ccc(Cl)cc2)cc1	4360517	HETBRYMWCWIBAY-QXUDOOCXSA-N	534.999	7.055	50	50	KKGA	
Clc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(SCc3ccccc3)s2)cc1	97976853	JTIUJKICTYECLP-UHFFFAOYSA-N	579.150	8.375	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OC)c1	102317034	VONDPAVAUZWPBU-DNGXXSEMSA-N	536.757	8.626	50	50	KKGA	
Cc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3)o2)c2ccccc2n1	2090852	AWDBLWDKCUEIOP-OCSSWDANSA-N	510.391	6.997	50	50	KKGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)sc2c1CCCC2	2521214	GOHLVCWDTRRHOW-VFLNYLIXSA-N	541.416	5.113	50	50	KKGA	
Cc1cc(=O)oc2c(C)c(OC(=O)CCNC(=O)OCc3ccccc3)c(C[C@H](Br)CBr)cc12	2594499	NQATYEOVTLLZER-IBGZPJMESA-N	595.284	5.333	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(Br)c1O	2884021	YCMZBTYKHIVTOY-MZJWZYIUSA-N	505.453	5.547	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1	4260116	WLBNWRWNCAHEKG-HMNPYCRMSA-N	537.447	6.553	50	50	KKGA	
CC(=NNC(=O)[C@H](C)Sc1nnc(CNc2ccc(Cl)cc2C)n1-c1ccccc1)c1ccc2ccccc2c1	252428329	YKBDCHMVQWCOGL-QFIPXVFZSA-N	569.134	7.015	50	50	KKGA	
CCOC(=O)c1c(CSC2=C(C#N)C(=O)CC(C)(C)C2)n(C)c2cc(Br)c(OC(C)=O)cc12	1233154	MWCXGVCLSXADCC-UHFFFAOYSA-N	533.444	5.443	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cccc(C)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210335	KKHIKHQUADOUEA-CCVNUDIWSA-N	508.983	5.620	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	4232246	VFLCXDLVSLALRU-VTNSRFBWSA-N	624.527	6.992	50	50	KKGA	
Cc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccc(OCc4ccccc4)cc3)CC(=O)N2)cc1Cl	9089472	VTLQMRYSEKDUFW-HSZRJFAPSA-N	518.038	5.938	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)cc1	102280834	URBKAMUBSPQXLX-KVQDIILNSA-N	565.755	6.962	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)Cc2ccc(Br)c3ccccc23)cc(OC)c1OC	150350592	SFCRTNOPEFSAIL-ROPCREHHSA-N	735.223	7.065	50	50	KKGA	
CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc(Br)c1OC(=O)c1ccc(OC)cc1	150478083	GZDMVTWCSVWYGM-LICLKQGHSA-N	645.260	6.292	50	50	KKGA	
COc1ccc(CO[C@H](/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2OC(C)(C)O[C@H]2COCc2ccccc2)cc1	1501069120	DDBQPLVVMDYHPS-MNTVFMAJSA-N	771.241	11.628	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1OC	1816886	COLJIJLPRSCZQU-STBIYBPSSA-N	515.639	5.201	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3Br)n2-c2ccc(C)cc2)cc1	2280372	PSVZRSBXEDSVGY-JFLMPSFJSA-N	536.455	5.256	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	2521661	HWQRCZRFRVTMPV-FDAWAROLSA-N	514.965	5.667	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	4210430	XYLDASNXEIRSQW-BKNAIFEKSA-N	559.651	5.796	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CBr)CC[C@]4(C)[C@@H]3CC[C@]12C	43758043	ZOLSIZBHXGOWHP-JHHXMQESSA-N	507.597	8.335	50	50	KKGA	
N#CCSc1nc(-c2ccccc2)n2c(nc3ccccc32)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	97950513	OOKCWYTUTQRQMV-UHFFFAOYSA-N	577.673	6.785	50	50	KKGA	
COCOC/C(C)=C/CCC(=O)CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC2=CCC[C@@]3(C)[C@@H]2[C@H]3C1=O	169831290	HNRLZYBLWBRKJU-LQGWHQQZSA-N	532.838	7.415	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(Cl)cc1	2520046	XWQKKLUNRBEKLH-HNSNBQBZSA-N	550.018	5.861	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	2531107	VJKACYZRIFSDEB-WCMJOSRZSA-N	578.364	6.104	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)c1	2531150	RAPOLJSHCBAZDK-KKMKTNMSSA-N	549.208	5.372	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)c1	2531487	FOLBKBZQELRXBG-ZCTHSVRISA-N	559.416	5.911	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1cccc(Cl)c1Cl	2542541	KDIMNNMXVQYFGH-KVSWJAHQSA-N	546.819	6.170	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)cc1COc1ccc2ccccc2c1	2754530	DNVDTVXSXIVULD-JGCGQSQUSA-N	595.621	7.751	50	50	KKGA	
CCOc1ccccc1NC(=S)NNC(=O)c1cccc(COc2ccc(Br)cc2)c1	2795473	COSDJOCGPUXCMC-UHFFFAOYSA-N	500.418	5.058	50	50	KKGA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4229657	QFMOJPKOXIFWHS-AYLNWMBDSA-N	513.402	6.345	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](CC)Oc3ccc4ccccc4c3Br)cc2)cc1	4258835	GQYNTKVJCLBJCB-PYDFSNLISA-N	603.513	7.308	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4259389	UJSHUZFDNNNHNL-LTXRJBNPSA-N	569.455	6.653	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2C)cc1	4282540	AJYSCBSUGMEUIV-ZBVGTAKBSA-N	545.433	6.438	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)cc2)cc1	4282561	XWUMIWMWGGJZCP-BIZUNTBRSA-N	591.686	5.291	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	102316514	CSXHRFFOKISXFS-FEZSWGLMSA-N	513.122	8.491	50	50	KKGA	
O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1OC(=O)c1ccc(Br)cc1	150353414	UXCFFWKLKTWXGI-HIUVJMHLSA-N	813.873	7.156	50	50	KKGA	
COc1cc(OC)c(-c2c(OC)cc(OC)cc2P(c2ccc(C)cc2)c2ccc(C)cc2)c(P(c2ccc(C)cc2)c2ccc(C)cc2)c1	169677053	JXFDRZQHVPTIMH-UHFFFAOYSA-N	698.780	8.138	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc1OC	705486	GGJWWNRNZGTCEJ-QHCPKHFHSA-N	508.416	5.407	50	50	KKGA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2532237	QDGXBNKANYWYMK-BKWZTHLVSA-N	542.975	5.696	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542550	PLHWLZIMZYGNAJ-XODNFHPESA-N	521.784	5.794	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCC)cc3)c(OCC)c2)sc2c1CC[C@@H](C)C2	4302455	BMZCZNWYOMTJOS-CEQVMOKUSA-N	621.712	5.155	50	50	KKGA	
CCc1ccc(/C=N/NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)cc1	4528027	CUVCQZOEZQZXEE-JFLMPSFJSA-N	621.260	6.107	50	50	KKGA	
C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1	8455984	HXJYSIYCFJJQBM-IPPBACCNSA-N	536.847	5.640	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	102316856	WAZTZPIAKUAIMP-JJNGWGCYSA-N	541.176	9.271	50	50	KKGA	
CC(C)(C)[Si](O[C@H]1C=C(O[Si](C)(C)C)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)(c1ccccc1)c1ccccc1	169819959	VGWVCQDGUMUMPK-PXLJZGITSA-N	679.138	8.406	50	50	KKGA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Cl)cc1)N2	229978023	VIKSXUJRLQLIDG-ASDZUOGYSA-N	516.406	7.195	50	50	KKGA	
COc1ccc(COC[C@@](OCc2ccccc2)([C@H]2CC=C3CC[C@@H]([C@@H](OCc4ccc(OC)cc4)C(=O)[C@H]2C)C3(C)C)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCc2ccc(OC)cc2)cc1	1501071693	NCARLXPQRGMSKE-OUMZPQKXSA-N	921.301	12.355	50	50	KKGA	
CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2c1CCCC2	1751329	APCFYQLDRNFPGK-DTQAZKPQSA-N	514.525	6.628	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1Cl	2090766	LWQAATACPLPDAG-QLXKLKPCSA-N	531.399	6.600	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccc(Cl)cc4Cl)cc3)cc2)cc1	2530120	JAVVBJJIAIFKJJ-KBVAKVRCSA-N	582.465	6.086	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)c1	2531621	SIUFWKFABLHZMI-KEIPNQJHSA-N	514.581	6.710	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2OC)cc1	4232338	KEVJMIIJRYWCRF-QNKGDIEWSA-N	601.681	5.576	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)sc2c1CCCC2	4283284	DDGOILMJCUXHEW-ATZGPIRCSA-N	604.084	5.918	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)c1ccc(OCc2ccc(Cl)cc2)cc1	4365697	DBDAWDPRDHGMND-SEBMTOOBSA-N	605.046	7.121	50	50	KKGA	
CCc1ccc(-c2cc(C(=O)NNC(=S)Nc3ccccc3C(F)(F)F)c3cc(C)ccc3n2)cc1	13325322	DUTUXFCDNXYEAS-UHFFFAOYSA-N	508.569	6.423	50	50	KKGA	
O=C(Cc1ccc(Br)c2ccccc12)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1	15684681	RIZDGWBMEYVBQL-WKIKZPBSSA-N	502.195	6.862	50	50	KKGA	
Cc1ccc(P(c2ccc(C)cc2)c2cccc3c2OC24Oc5c(cccc5P(c5ccc(C)cc5)c5ccc(C)cc5)C[C@H]2CCC[C@@H]4C3)cc1	206743848	QGOSBHUTQQGVPA-OFSSCWCDSA-N	716.842	9.119	50	50	KKGA	
CCc1ccc(OCc2cc([C@@H]3C(C#N)=C(N)N(c4cccc([N+](=O)[O-])c4)C4=C3C(=O)CC(C)(C)C4)ccc2OC)cc1	2089792	ZGHGAACVZXFQLZ-WJOKGBTCSA-N	578.669	6.686	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)cc1	4231804	GXSRSQJJHWGTQS-NJZRLIGZSA-N	557.628	5.259	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)sc2c1CC[C@H](C)C2	4347285	CPWWTQUGGQDRQF-YGBXPQNZSA-N	568.051	5.011	50	50	KKGA	
CCOc1ccccc1-c1cc(C(=O)N/N=C(\C)c2ccc(NC(=O)C3CCCC3)cc2)c2ccccc2n1	8455926	USJYPUXCJVXHDJ-XICOUIIWSA-N	520.633	6.583	50	50	KKGA	
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI	95681760	PMGMHQUGBLUBQV-UHFFFAOYSA-N	624.019	7.456	50	50	KKGA	
CC(C)(C)[Si](OC[C@H]1OC=C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1O)(c1ccccc1)c1ccccc1	169794833	CWKMLPNAHWLONH-KUFDTJSHSA-N	622.954	5.782	50	50	KKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CC[C@H]([S@@](=O)c4ccccc4)[C@@]24OC(=O)O[C@@H]14)[C@H]3O[Si](C)(C)C(C)(C)C	216490873	RWSBUAIAKKNRSI-CGVJYYQJSA-N	518.792	6.838	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)O[C@H](c1ccc(S(C)(=O)=O)cc1)[C@H](CO)NC(=O)C(Cl)Cl	222507868	ROGLXKYZAOFGQO-AZGAKELHSA-N	594.642	6.437	50	50	KKGA	
O=[N+]([O-])c1cc(Br)c2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccccc1)N2	230055327	VLTWEAZQARLVMV-XZCYHHARSA-N	560.857	7.304	50	50	KKGA	
COc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)[C@@H]2CCC[C@H]2[C@H](C)P(c2ccccc2C)c2ccccc2C)cc1C	261361396	DCBRUUXDJIEJFW-LLAHKNNASA-N	610.759	8.677	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(C)cc1	2506473	IFVLTEVCJXSFIN-OXDIXYSQSA-N	508.574	5.807	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1	4287607	ZANOOMPMOXABRR-UAMLYTHZSA-N	521.400	6.592	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)sc2c1CC[C@@H](C)C2	4303378	RWUJKZRGBCTZJH-YANBLFITSA-N	632.522	5.673	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)sc2c1CCCC2	4326690	CXBWFOBPZNOJPY-FJEPWZHXSA-N	612.502	5.183	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)c1	4354117	MYEWOOFSVABYTQ-IWSKFZNNSA-N	528.608	6.952	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)[C@@H]1c1ccc(Cl)cc1	12250183	XFHCYKXUBBJCGY-QFIPXVFZSA-N	516.848	5.759	50	50	KKGA	
CCCCS/C=C(/NC(=O)c1ccc(C)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100470966	PEZGAMSJQVQNQZ-GDWJVWIDSA-O	510.663	7.051	50	50	KKGA	
Cc1cc(NC(=O)CCCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c(C)cc1Br	239165125	NMRCQAZVYBNJKU-BBCKRIEKSA-N	619.192	5.343	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)nnc2-c2ccccc2)cc1	2227444	LKSCXCODGFSQLD-JFLMPSFJSA-N	537.001	5.137	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(Cl)cccc3Cl)n2-c2ccc(C)cc2)cc1	2330708	ISCKAIPJPHCXEL-CCVNUDIWSA-N	526.449	5.801	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccc(Br)c3)cc2OCC)cc1	2531772	NBSLRQWKENIONC-JVWAILMASA-N	511.372	5.230	50	50	KKGA	
CCc1ccc(C(=O)[C@@H](Br)[C@H](c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1	3123130	QSEZLRZNZFDQBO-VXKWHMMOSA-N	540.251	6.192	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4209910	GUDHPUVSFUXNAB-UVHMKAGCSA-N	543.826	6.066	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)c(C(C)C)cc1Br	4229635	RFORYHGNEPTLGZ-XAZZYMPDSA-N	599.934	7.497	50	50	KKGA	
C[C@@H](Nc1nnc(-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c2ccccc12)c1ccccc1	59228309	HCEVCINOBTVHOF-HHHXNRCGSA-N	559.653	8.381	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	102280909	XMRSTJCYRBPEKW-MWAVMZGNSA-N	513.704	6.235	50	50	KKGA	
O=S(=O)(/N=C(/SS/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1	150402988	ORCDXBNMUSMMIZ-XDHTVYJESA-N	621.614	7.346	50	50	KKGA	
COc1ccc(CO[C@@H]2[C@@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2I)cc1	169836167	KKVKPMMMFSFXGB-AZXQFHINSA-N	650.787	7.831	50	50	KKGA	
O=C(Nc1ccc(C(F)(F)F)cc1Cl)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)P(=O)(c1ccccc1)c1ccccc1	198019718	CFRFIHCJDGKPCW-MVJHLKBCSA-N	645.017	8.110	50	50	KKGA	
Cc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(F)c(F)c2)oc2ccc(Br)cc12	1857800798	OQJWRQTYVSEXAA-QHCPKHFHSA-N	537.316	6.219	50	50	KKGA	
Cc1ccc([N+](=O)[O-])cc1N1C(N)=C(C#N)[C@@H](c2ccc(Br)cc2)C2=C1C[C@@H](c1ccccc1)CC2=O	2089796	DWMOHTHGNNSHCO-NFQMXDRXSA-N	555.432	6.364	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1Cl	2090773	LWQAATACPLPDAG-MRDQGFSESA-N	531.399	6.600	50	50	KKGA	
CSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2c(C)cccc2Br)C2=C1C(=O)CCC2	2381712	MZXGEAAHQXWFJN-LJQANCHMSA-N	500.487	6.154	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2531131	YAZSLUMCHHOAAE-DPNNOFEESA-N	549.454	7.238	50	50	KKGA	
C=CCOc1c(Br)cc(/C=N/NC(=O)CSc2nc3ccccc3s2)cc1Br	2956332	KTWIOAXTVBPNCZ-LSHDLFTRSA-N	541.290	5.629	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210077	FMSJXLUCWRLYAA-DPNNOFEESA-N	571.054	6.882	50	50	KKGA	
CCCOc1c(I)cc(I)cc1/C=C(/C#N)c1nc2cc(C)ccc2[nH]1	59826800	NMFFSEMNPCRLEG-ZSOIEALJSA-N	569.184	5.934	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4cccc(Cl)c4)cc3)sc2c1	102306829	GUJFHALAUJEZSP-XODNFHPESA-N	529.401	5.965	50	50	KKGA	
C=C[C@](C)(C[C@@H](OCOCc1ccccc1)[C@@]1(C)C2=C(CC=C2O[Si](C)(C)C)CC[C@@H]1C)/C(=C/C)O[Si](C)(C)C	169830401	ZNOVZQTUWMTAFB-DUBZOXJRSA-N	582.974	9.756	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Br)CCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	253502730	UAMJDBHGEBLGGF-TXGBMEDQSA-N	579.773	10.898	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)sc2c1CC[C@H](C)C2	2520320	OMCONJZQBOIKTK-TVXOXPGUSA-N	587.673	6.010	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1Br)c1ccc(Cl)cc1Cl	2530149	ZUCRJKYDHPQLPG-IPPBACCNSA-N	542.216	6.892	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)cc1	2532221	BCTLEYJZPPPWEC-OGLMXYFKSA-N	509.400	5.920	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4261247	KVIJULOHLRALEQ-HNSNBQBZSA-N	581.470	6.410	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	4282971	HNPWCBJEZUEWBE-KQBIVOJMSA-N	537.435	6.191	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4335714	LGKTXRZMGQNIGD-KQZHBISXSA-N	544.607	6.652	50	50	KKGA	
O=C(N/N=C(\CCCCl)c1ccc(Br)cc1)[C@@H](Sc1ccccc1)c1ccccc1	20509263	SVZLEOGTSMZJPV-DJGFJIGHSA-N	501.877	6.822	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)/C(=C\c1cccs1)NC(=O)c1ccccc1	150349327	FLJRGPHUNCLEDG-IHQYTQDJSA-N	621.456	5.493	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)/C(=C\c2ccc(N(CC)CC)cc2)NC(=O)c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	150352694	IREVAUBIHAYWNP-LXHUTSLZSA-N	649.704	5.980	50	50	KKGA	
O=C(N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N/N=C/c1ccc(OCc2ccc3ccccc3c2)cc1)OCc1ccccc1	150353584	AFGQCRQUKYPFSZ-OBSRTHSISA-N	854.960	8.850	50	50	KKGA	
CC[C@H](O)CCC/C=C(\C)[C@]1(c2ccccc2)O[C@]12C[C@@H]1[C@@H](C=C[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]13)[C@@H]2CCO	169834389	QAESSFVPKIJUOF-UKORXMGDSA-N	580.926	8.160	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Br)ccc1OC(=O)c1ccccc1	2840964	YHRQSBLFBOPPRM-NIYFSFCBSA-N	541.401	5.877	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(-c4ccccc4)cc3)cc2)cc1	4259589	OANZZRUNEAPCCR-STKMKYKTSA-N	522.601	6.281	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)cc1	4282372	SJJUZZDZUFELAQ-FMFFXOCNSA-N	523.589	5.118	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2cc(-c3cc(C)ccc3C)nc3ccccc23)cc1CN1CCOCC1	19832253	ZEKXXEAGAYPLOB-BIZUNTBRSA-N	508.622	5.123	50	50	KKGA	
N#C/C(=C\c1ccc2c(c1)[C@@H]1CCC[C@H]1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)O	115728766	GOTRYMLNXIJMCB-VCWMEZQDSA-N	508.621	8.055	50	50	KKGA	
CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)nnc1[C@H]1C[C@@H]1c1ccc(Cl)cc1	150393603	BEXJTHPJOQKMIV-CPRKLKMZSA-N	655.018	6.815	50	50	KKGA	
CC(=NNC(=O)[C@@H](C)Sc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(F)cc1	245241052	WQJSOYDVILXFGC-GOSISDBHSA-N	523.037	5.693	50	50	KKGA	
COc1cc([C@H]2CC(=O)NC(SCC(=O)Nc3c(C)cc(C)cc3C)=C2C#N)ccc1OCc1ccccc1	1144879	NOLMYWVXZRHCCN-XMMPIXPASA-N	541.673	5.910	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(C)C)cc3)n2-c2ccccc2)cc1OC	1821948	ITQBIXJISVTGSU-STBIYBPSSA-N	515.639	5.317	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1	2531100	UDJGUDTYTLEYDU-FJEPWZHXSA-N	507.373	6.203	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1Cl	2531305	FEVAWASMSVJJQL-KBVAKVRCSA-N	598.464	5.786	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)cc1	2542430	SXFYVOYIFGHHHZ-ALQBTCKLSA-N	515.569	5.401	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OC)cc2)cc1	2543192	OBPRNQUAKDQSJW-JVWAILMASA-N	511.372	5.230	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1	4261280	UYHSPEOLYWOBMS-KCSSXMTESA-N	554.990	5.209	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)c1cccc(Br)c1	4282275	BAJWPIHRCIOIFO-ZMOGYAJESA-N	502.162	5.195	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3cccc(C)c3)cc2)cc1	4282442	DSXXBYKQPRUQOD-FADJLKOXSA-N	592.652	5.734	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1)c1ccc(Br)cc1	100066403	BOEQIZYGUOWXRC-OGLMXYFKSA-N	554.901	6.291	50	50	KKGA	
C[C@H](c1ccc(Br)cc1)N1CCN(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1	230555580	GWQHEUFNURQILY-RUZDIDTESA-N	551.645	5.704	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C(F)(F)F)cc3)nnc2-c2ccc(Cl)cc2)cc1	2353484	CADFVPIOJMBNEB-AMVVHIIESA-N	529.975	6.157	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(C)cc1	2520424	RIILDCWLPJHCFJ-RBOCJAQVSA-N	564.263	6.591	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2530657	FXBHIGDWRRDGSU-WKULSOCRSA-N	537.797	6.004	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1	2543761	DTKZXKPXTVOSBY-VTNSRFBWSA-N	577.862	6.973	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4210468	VNWLHZQKMMICAT-OKCVXOCRSA-N	514.990	6.456	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1ccccc1OCc1ccc(Br)cc1	4260514	UYLGQYGRFQYUKU-LGJNPRDNSA-N	500.780	5.079	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2OCC)cc1	4293034	PQPBEQFDNXETQC-KEIPNQJHSA-N	568.626	5.811	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1	4326678	XVOFSKUEJAKZAI-FJEPWZHXSA-N	612.274	6.122	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1ccc(-c2ccccc2)cc1	9272153	MWDJFIURLZPHSG-FDAWAROLSA-N	511.050	6.647	50	50	KKGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccc(C)cc23)cc1	59603302	ITAZXNCWHWRFJY-UHFFFAOYSA-N	544.633	5.036	50	50	KKGA	
COO[C@@](OC)([C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O)C(c1ccccc1)(c1ccccc1)c1ccccc1	150349167	QMKRATGFJFGOMM-SSIZOMLBSA-N	657.727	5.682	50	50	KKGA	
CC(C)(C)c1ccc2c(c1)C1=NC2=Nc2c3cc(C(C)(C)C)ccc3c3n2[Si](O)(O)n2c(c4ccc(C(C)(C)C)cc4c2=NC2=NC(=N3)c3cc(C(C)(C)C)ccc32)=N1	170156722	YTJFELPKNFDSGI-UHFFFAOYSA-N	799.068	8.546	50	50	KKGA	
CC(=O)OCC[C@H](O[Si](C)(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	253595576	GGZXTESJUAHJGE-DEIJPAMZSA-N	502.768	6.591	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CBr)CC[C@]4(C)[C@H]3CC[C@]12C	257350187	VJBCNYHZXKGYLM-QZSSRDMWSA-N	509.613	8.414	50	50	KKGA	
CCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc5ccccc45)ccc32)cc1OC	1775975308	HAXSDQCLHCFGAJ-LJAQVGFWSA-N	506.558	6.075	50	50	KKGA	
C[C@H](CCC(=O)N/N=C\c1c[nH]c2ccccc12)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	1857801084	NSYXTAJIOOWVSE-CEERBFQHSA-N	533.757	6.025	50	50	KKGA	
CCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1	2531063	ZDCCFFCTKGPYET-MZJWZYIUSA-N	515.791	5.413	50	50	KKGA	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2543061	WFDQHXHHKLSGQT-JUCPORTRSA-N	502.310	5.038	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@@H](CC)Oc2ccc3ccccc3c2Br)cc1	4282696	IZMAVFNPVAGIHY-UWZNAYGFSA-N	611.540	7.552	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1OC	4303020	MFHOQXONPAWUCO-DQKNBXDWSA-N	603.469	6.270	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)cc1	4354400	KWXNTAPGKMEITH-WKULSOCRSA-N	572.843	5.508	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccc(-c2ccccc2)cc1	9380028	CDAXRSZGYDAHIW-FDAWAROLSA-N	511.050	6.647	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)c(Cl)c1)C(n1cccc1)=C(C#N)[C@@]21C(=O)Nc2ccccc21	12402274	XUKSSXYZVCOMOB-GDLZYMKVSA-N	512.972	6.026	50	50	KKGA	
CCCCCCCCCCCCCCCCS(=O)(=O)N(/N=c1\cc(-c2ccccc2)n(C)c2ccc([N+](=O)[O-])cc12)C(=O)OCC	150554435	OTKPXQIVNDKLLG-WIKZRCHHSA-N	654.874	8.839	50	50	KKGA	
CSC(SC)(SC)[C@@](O)(c1ccoc1)[C@H](OCc1ccccc1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1	169834256	ROYBSMWNHVFYNG-USBBMYKGSA-N	759.144	8.957	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2Br)cc1OC	2531543	VZBKEQGNLUFILK-LGJNPRDNSA-N	562.214	5.212	50	50	KKGA	
CC(C)(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1	2698672	JJFHQPJCASBOTH-OKCVXOCRSA-N	538.504	6.781	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(-c5ccccc5)cc4)c32)cc1COc1ccc(C(=O)OCC(C)C)cc1	8437652	MOQKFBHDPUPLTL-MGBGTMOVSA-N	626.713	7.362	50	50	KKGA	
CCN(CC)C(=O)c1nc(-c2ccccc2)sc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100734485	HZWQAJDNIWXKOS-UHFFFAOYSA-N	521.646	5.912	50	50	KKGA	
CCOC(=O)N1N=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1(c1ccccc1)c1ccccc1	101010559	JTSHGPBIIIZWMK-UHFFFAOYSA-N	555.638	7.100	50	50	KKGA	
Cl[C@H]1C2c3cc4c(cc3C(c3cc5c(cc32)C2c3ccccc3C5c3ccccc32)[C@@H]1Cl)C1c2ccccc2C4c2ccccc21	101016298	UPHBAKQVOOQWIU-WHZCQUCCSA-N	627.614	10.467	50	50	KKGA	
O=C1OC(=O)c2c1c1ccc3ccc(Br)cc3c1c1c2ccc2ccc(Br)cc21	101094134	GYIUEOMVKAETPH-UHFFFAOYSA-N	506.149	7.135	50	50	KKGA	
CCCCN(C)C[C@@H](/C(C)=N/NC(=O)Cc1ccccc1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	104195199	BYRROZISRCQPLM-PVGXBMNTSA-N	539.676	5.713	50	50	KKGA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](Br)[C@H](Br)[C@@]12C	257349606	PHKGSDJTFGIGIZ-VQGJRAMWSA-N	590.437	6.913	50	50	KKGA	
Cc1c(/C=C(/C#N)c2nc3ccccc3s2)c(/C=C(/C#N)c2nc3ccccc3s2)c(C)n1-c1ccccc1	685944478	QNSBCYSLTKVAFB-IDUDEYGOSA-N	539.689	8.442	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1	679901	SWMILAYMCZUKIZ-AREMUKBSSA-N	559.026	5.442	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccc(Cl)cc2)cc1	2542511	CVPYHNSALILOET-RWPZCVJISA-N	558.816	5.199	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2544059	AYMLONIDKSYNNF-IBBHUPRXSA-N	564.823	5.355	50	50	KKGA	
COC(=O)c1ccc(/C=N/NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)cc1	4528033	PYIWVQOTKBJJER-MZJWZYIUSA-N	651.242	5.331	50	50	KKGA	
O=C(OC[C@H]1O[C@H](Br)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	150341922	WISFGQOOKBVKPD-RLXMVLCYSA-N	659.485	5.640	50	50	KKGA	in-vitro
CCOC(=O)C1=C(C)NC(SCCCCSC2=C(C#N)[C@@H](C3CCCCC3)C(C(=O)OCC)=C(C)N2)=C(C#N)[C@H]1C1CCCCC1	150463075	FLALWCDXSHBDJC-ROJLCIKYSA-N	666.954	7.977	50	50	KKGA	
C/C(I)=C/C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@@H](C1=O)[C@H]23	169832713	ONMIWKKQELEXSH-BSFNJHKCSA-N	514.564	7.305	50	50	KKGA	
CC(=NNC(=O)[C@@H](C)Sc1nnc(CNc2ccc(I)cc2C)n1-c1ccccc1)c1ccc(F)cc1	245253763	OBOPRPVDHANKTK-LJQANCHMSA-N	628.515	5.953	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CI)[C@H]3CC[C@@]21C	257356036	FIOAEFCJGZJUPW-UUQQXYDHSA-N	512.560	7.804	50	50	KKGA	
COc1ccc(-c2nn(Cc3ccc(Cl)cc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OC	1118015	RGSDTOPVHHJOHU-ZVHZXABRSA-N	520.010	5.607	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1Cl	2531350	OEKSAJGHCYTSML-LUOAPIJWSA-N	569.626	5.717	50	50	KKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)c1	4260997	ACIYSZRDPKXNBB-SCRPCDJLSA-N	535.438	6.029	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)cc2OCC)cc1	4347167	PYVZIYLZZSDVOO-SJPFGVDISA-N	566.654	6.678	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1	100613505	KJMXIHVOSPZKTM-RUMWWMSVSA-N	582.527	6.996	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OC)c1	102281128	UKFQMGQGJMXKGL-INKHBPHZSA-N	538.729	7.854	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1	102294128	KNBZYCDOOVFONG-ZCTHSVRISA-N	552.517	6.009	50	50	KKGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3Cl)ccc2[C@H]1c1c(F)cccc1Cl	1857799752	ZEKUDPLCGJQWHH-HXUWFJFHSA-N	525.772	5.772	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cccc([N+](=O)[O-])c3)nnc2-c2ccc(Cl)cc2)cc1	2349992	LLMNORZFPGTSAH-VULFUBBASA-N	506.975	5.047	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2c(O)ccc3ccccc23)nnc1-c1ccc(Br)cc1	2385204	MTTNHUKSNBMPDY-UVHMKAGCSA-N	536.455	5.385	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2Br)c(OC(=O)c2ccccc2)c1)c1ccccc1	2531170	JAFDCFLKTQCHPU-UXHLAJHPSA-N	543.373	5.651	50	50	KKGA	
CCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCC(=O)N/N=C/c1cc(Br)ccc1OCC	4527674	NPTGMXLWLSAPAQ-LPHFKDDMSA-N	610.347	5.560	50	50	KKGA	
CCSc1oc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100296670	KQIPKGJGXIONSY-UHFFFAOYSA-N	501.011	6.726	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc(OC(=O)c4cccc(Br)c4)cc3)sc2c1	102307149	LUEWQHAJJCXHEJ-UVHMKAGCSA-N	543.826	6.309	50	50	KKGA	
Cc1cccc(COc2c(I)cc(/C=C(\C#N)C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc2I)c1	150613941	CGFIODFCQIEPAG-CAOOACKPSA-N	699.670	6.891	50	50	KKGA	
C=CC[C@@H](CC(=O)C[C@@H](O)C[C@H](C[C@H](COCOCC[Si](C)(C)C)OCOCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1	169834423	VVIHGWGWUNEWAB-SYRQOENSSA-N	885.300	9.446	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cc(C(C)C)ccc2C)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2531397	DAYLRCQDJGGBTH-AMVVHIIESA-N	529.420	6.182	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccc(Br)c3)cc2OCC)cc1	2531761	XWRSIRLEVZYEPH-OGLMXYFKSA-N	525.399	5.620	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(C)cc2)cc1	2543130	XSNPLBPWHCQAPI-LQKURTRISA-N	525.399	5.295	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccc(Br)c3)cc2OC)cc1	4259617	LRIFSJDKUZWGCL-OGLMXYFKSA-N	525.399	5.620	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)cc2OC)cc1	4327390	WCJADHHVPYFQRT-QZNWDDDSSA-N	538.600	5.898	50	50	KKGA	
O=C(NN[C@H](c1ccccc1)c1ccc(Cl)cc1)C(=O)NN[C@H](c1ccccc1)c1ccc(Cl)cc1	8892127	ZFDMFMBPUFDHAE-CLJLJLNGSA-N	519.432	5.114	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	102288358	MWRODBLPFNQQCT-JBASAIQMSA-N	529.519	7.820	50	50	KKGA	
C[C@@H]([C]1[CH][CH][CH][C]1c1ccccc1P(c1ccccc1)c1ccccc1)P([C@H]1C[C@H]2CC[C@@H]1C2)[C@@H]1C[C@@H]2CC[C@H]1C2	103615007	CGFLFABMIGBJIL-CGNNPDOJSA-N	573.721	8.816	50	50	KKGA	
C=CCC[C@H](C(=O)C1(C[C@H](C)CCOCc2ccc(OC)cc2)SCCCS1)[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)[C@H]1C(=O)OC	169837343	VDMAGKLFQCXZTJ-SFKVBHALSA-N	831.226	8.917	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@@H]3C4=C5[C@H](C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]5(C)CC[C@H]42)[C@@H]2C(=O)OC(=O)[C@@H]32)C1	257348849	JHOJUGNQGBWXHP-HLOZMCJZSA-N	538.769	7.131	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)nnc2-c2ccc(Cl)cc2)cc1	1772792	KRZNICJTUCPRKS-HNSNBQBZSA-N	568.102	6.718	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)C(=O)Nc1cccc2ccccc12	2543685	VEHRLMVOPVZHJJ-KCSSXMTESA-N	521.960	5.954	50	50	KKGA	
Cc1ccc(C(=O)[C@@H](Br)[C@H](c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1	3123134	XECWJKVVNZJOPN-SFTDATJTSA-N	526.224	5.938	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210602	YDEDEHKQCJUJSG-PSHRDLNQSA-N	547.847	6.998	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1	4258817	CHQCRILYLXDBGS-FADJLKOXSA-N	592.700	5.479	50	50	KKGA	
O=C(CCCCCCC(=O)N/N=C/c1ccccc1OCc1ccccc1)N/N=C/c1ccccc1OCc1ccccc1	4527871	WECDOFGCMIGXIS-USKKBRKXSA-N	590.724	6.786	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C\c3cc(Br)cc(Br)c3O)nnc2-c2ccc(C(C)(C)C)cc2)cc1	150406142	IBWWIVKZNNUBEF-BVMLUPFRSA-N	657.432	7.013	50	50	KKGA	
C[C@@H]([c-]1cccc1P(c1cccc2ccccc12)c1cccc2ccccc12)P(C(C)(C)C)C(C)(C)C	206536731	LZFGVELASXOCIN-VWLOTQADSA-N	521.645	9.610	50	50	KKGA	
Cc1c(NC(=O)CCCCCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)ccc(Br)c1Cl	239254585	YLABJBGWIRKLOW-MVXJNQHVSA-N	639.610	5.688	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1)c1ccccc1Br	2543331	NOCWPBVWVJNRQC-KBVAKVRCSA-N	563.835	6.665	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4282396	MDVUOQWHQFIGGF-FKFOSBRBSA-N	585.491	7.343	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1ccc(Cl)c(Cl)c1	6156923	WJGQGANZUKFLTF-FDAWAROLSA-N	552.531	7.171	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Sc2nc3ccccc3s2)cc(Br)c1OCC	20175620	BBGCUBGTEQDXPS-GHONEHJGSA-N	508.463	5.487	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(C(F)(F)F)cc1	1814160	FBOYNMQJJQFPAF-VVEOGCPPSA-N	550.393	6.502	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(N)=C(C#N)[C@@H]2c1ccc(Br)s1	2188776	LMEVFTBWOCQYKX-JOCHJYFZSA-N	553.551	6.654	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(C(C)C)cc2)c1	2531510	IUJPUOWTYLRCJM-RWPZCVJISA-N	509.400	5.629	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c4ccccc4cc4ccccc34)n2-c2ccc(OC)cc2)cc1	2604354	OPRHWJVPKPPEIF-QXUDOOCXSA-N	573.678	6.500	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4)cc3)cc2)cc1	4231880	JGPFCVCXQHBBRD-RQXXSLPSSA-N	641.753	6.991	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)sc2c1CC[C@H](C)C2	4259376	NRRQSDSRMHWRDU-YUTUTFDUSA-N	638.540	5.520	50	50	KKGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4287113	RGTNAQUQNQFLNH-WCMJOSRZSA-N	550.036	5.443	50	50	KKGA	
Oc1ccc2ccccc2c1/C=N/c1ccc(SSc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2)cc1	100889925	OYYWMKMEJOQZFW-JTOYJDTJSA-N	556.712	9.705	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OC)c1	102282212	JQWJXVJYDQBSCT-SMTCOIIISA-N	594.837	9.415	50	50	KKGA	
c1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)[Si](c3ccccc3)(c3ccccc3)O[Si]2(c2ccccc2)c2ccccc2)cc1	169816900	DCRLSLOTDDSGTM-UHFFFAOYSA-N	761.190	5.230	50	50	KKGA	
CCCCCCCCCC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239174113	PHJRZLMQTWPBTR-ZOGCLFRTSA-N	569.334	6.015	50	50	KKGA	
C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1	245227029	WXTBHZADHSJOJD-YGGFWRLMSA-N	520.265	6.067	50	50	KKGA	
COc1cc(C=NNC(=O)N/N=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)cc(Br)c1OCc1ccccc1	250286965	VUSKBLFTWQNJGH-QREHLGROSA-N	696.396	7.054	50	50	KKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H]([C@H]4C[C@H]3[C@H](I)[C@H]4I)[C@@]1(Cl)C2(Cl)Cl	254702002	LVKHCJHBNOEDKQ-SJCBHVRESA-N	618.722	6.321	50	50	KKGA	
Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(Oc3ccc(Cl)cc3Cl)nc3ccccn3c2=O)cc1	1108837	VAOFVHYTSVLHLS-QGOAFFKASA-N	512.374	5.440	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)n2-c2ccc(C)cc2)cc1	1893243	SUUXLKDSOJYNKE-FDAWAROLSA-N	551.676	5.296	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc1	2544449	LLRJMEJVRSSEMX-IPPBACCNSA-N	593.261	5.853	50	50	KKGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)cc1	2807152	FCXUCKNNWFKCEE-NXMZODBASA-N	508.192	5.828	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4230000	BJTYATLEULTKLL-OWAHBEKCSA-N	581.466	7.282	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCC)cc3)c(OCC)c2)cc1	4326614	INAINLMJFHZGIO-AJBULDERSA-N	518.610	5.575	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1OCc1ccc(Cl)cc1)c1ccccc1	4365469	VRHNCKPGOATDAY-QXUDOOCXSA-N	534.999	7.055	50	50	KKGA	
Cc1c(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C	25580996	AZSNROACCDNKPR-OQKWZONESA-N	518.552	5.022	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)c(OC)c3)nnc2-c2ccc(C)cc2)cc1	100858368	FHWVNNFWDWLGGK-QXUDOOCXSA-N	593.709	6.081	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C\c3cc(Br)cc(Br)c3O)n2-c2ccc(C)cc2)cc1	150406227	NECNRPGWNJOXCL-QDTIIGTASA-N	631.350	5.724	50	50	KKGA	
c1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(Sc3sc(-c4ccccc4)nc3[P+](c3ccccc3)(c3ccccc3)c3ccccc3)o2)cc1	169713674	GMJLZHPKIQQLER-UHFFFAOYSA-N	859.009	10.855	50	50	KKGA	
CCCC[Sn](CCCC)(CCCC)[C@H](I)C1CCCCC1	169836036	ARFXDRBNGMYVSG-UHFFFAOYSA-N	513.136	7.759	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1)c1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	245326879	MWLSNAGOXUCKST-WOCWBZQBSA-N	652.128	8.914	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Cl)cc2)cc1	2531425	ZODLJTPMRYJAOH-VULFUBBASA-N	501.764	5.484	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1sc2ccccc2c1Cl	4209946	FXYFAXSAVQYRJR-AKRJXNCDSA-N	577.873	7.007	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)cc2OC)cc1	4282692	RRZNGUOZDOWHSK-BRVWEASZSA-N	524.573	5.508	50	50	KKGA	
CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)N/N=C/c3ccc(OCc4c(Cl)cccc4Cl)c(OC)c3)cc2)sc(C)c1C	150486555	KTBISOXOUSSAKI-BBZPXZMJSA-N	698.625	7.606	50	50	KKGA	
C[Si](C)(O[Si](C)(C)c1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	195819995	JQEYNSPSDTVMRC-UHFFFAOYSA-N	616.731	5.482	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2530150	PKGRWSSIMXCGPY-KBVAKVRCSA-N	519.384	6.695	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542764	PWIIJVRSZMWUAK-KCSSXMTESA-N	565.409	6.155	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCC(=O)N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1	4113773	RRKURVGITQGDGB-JTOYJDTJSA-N	594.668	5.242	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)sc2c1CC[C@@H](C)C2	4261157	NVSBDFFQQOGHME-CEQVMOKUSA-N	583.666	5.511	50	50	KKGA	
O=C(N[C@@H]1CCCC[C@H]1NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1	95713524	AXMSEDAJMGFTLR-XRSDMRJBSA-N	690.764	6.674	50	50	KKGA	
N#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc(O)c2ccccc2n1	97946745	BOFVTMOGSWNXKE-NMWGTECJSA-N	562.655	5.427	50	50	KKGA	
Cc1ccc(C(=O)N/C(=C(/Cl)Sc2ccc(Cl)cc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	101126746	LPQZUOFKHDBJLM-NWBJSICCSA-O	599.543	8.530	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4ccc(Cl)cc4Cl)cc3)sc2c1	102307017	SZUVPPAIVBRHCQ-XKJRVUDJSA-N	563.846	6.618	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](N3C=C[C@H](NC(=O)c4ccccc4)N(C)C3=O)[C@H](OC)[C@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	197366623	LCLFYBGFFZSQOB-ZFTSKOLOSA-N	794.034	7.780	50	50	KKGA	
COc1ccc(C(=O)[C@H](OC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C[C@H]4[C@H](Br)[C@@H]3Br)cc2)c2ccccc2)cc1	239165212	NRVLLKFLXACDKU-SBFSOHACSA-N	667.350	5.759	50	50	KKGA	
Cc1cc(Br)c(Cl)cc1NC(=O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239247995	XVCLCVIGELIOOK-ZOPNZNLOSA-N	639.610	5.688	50	50	KKGA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](Br)C(=O)[C@]12C	257347007	MHOABUMAFPMXIQ-GLNMJABMSA-N	525.524	5.719	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(Cl)cccc3Cl)n2-c2ccccc2)cc1	1788689	COTJVKFHRRWDGR-MZJWZYIUSA-N	512.422	5.492	50	50	KKGA	
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=C(C#N)C#N)c2cc(S(=O)(=O)Nc4ccc(C)cc4)ccc2-3)cc1	1900494	OQVAWJBUNXBKGP-UHFFFAOYSA-N	566.664	5.735	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)cc1	2520253	VVNBBHZYIKPXMC-OCSSWDANSA-N	516.001	5.379	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1	2531109	JILRKFDHDFULAM-UGGDBLJYSA-N	502.954	5.639	50	50	KKGA	
N#C/C(=C\c1cc(Br)ccc1OCC(=O)Nc1ccccc1Cl)c1ccc([N+](=O)[O-])cc1	2856227	SILIGEBBYMHKGP-GZTJUZNOSA-N	512.747	6.092	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4210677	FOGGNGPEZLGDPZ-PXGAOIJESA-N	505.785	6.174	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3cccc4ccccc34)cc2OC)cc1	4292353	DDLRMDRVNIQPDO-MAZFOTSLSA-N	526.589	5.774	50	50	KKGA	
O=C(CCCCCCCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	4527898	MBYIRZGSUIMILY-RIVOPQIESA-N	715.634	8.153	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)n2-c2ccc(OC)cc2)cc1	100858347	XGKICLOBGYEXOQ-FMFFXOCNSA-N	579.682	5.773	50	50	KKGA	
COc1c(C)cc(P([C]2[CH][CH][CH][C]2[C@@H](C)P(C(C)(C)C)C(C)(C)C)c2cc(C)c(OC)c(C)c2)cc1C	103614943	KZYXEWIXHAACNH-RUZDIDTESA-N	537.685	8.571	50	50	KKGA	
CS[C@]1(CO[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@H]1C[C@@]21O[C@H]2C[C@H]3C(CO[Si](C)(C)C(C)(C)C)=C[C@H]2C(=O)[C@H]31	169829347	HOEGSOQATMIZLI-JUHIHWDOSA-N	562.965	7.237	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)[C@H]2C=CC=C2P(c2cccc3ccccc23)c2cccc3ccccc23)c1	206529172	BLMZHFYSAWQEDI-VRLMBGIESA-N	618.741	10.251	50	50	KKGA	
C[C@H](CCC(=O)N/N=C\c1c[nH]c2ccccc12)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253497754	NSYXTAJIOOWVSE-AJEGRAELSA-N	533.757	6.025	50	50	KKGA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)[C@H](Br)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C	257349167	MAIKGBHVJKDTPG-ZHHANICYSA-N	583.560	5.260	50	50	KKGA	
Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12	705699	VCESIXDTACSYOM-KLPHOBTLSA-N	559.417	5.129	50	50	KKGA	
Cc1cc(Br)ccc1N1C(N)=C(C#N)[C@@H](c2ccc3c(c2)OCO3)C2=C1CC(C)(C)CC2=O	707309	GFZIMCWMXUYCFU-HSZRJFAPSA-N	506.400	5.427	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/C=C/c1ccccc1	2225768	WMOULVFVKZVDDF-MPCPQKGKSA-N	518.440	5.604	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)ccc1OC(=O)c1cccc(Br)c1	2569218	QWLKPDHXKPBCIW-WKULSOCRSA-N	539.426	5.638	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	4230347	PGEGEPIQSHIERK-AXVACJNXSA-N	512.537	5.542	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4360506	NHILEKOILXBJMJ-VTNSRFBWSA-N	549.410	6.564	50	50	KKGA	
C[C@H](CCC(=O)NN=C1C(=O)Nc2ccc(Br)cc21)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	1857801087	QFTUAKDRYLKMFZ-ODFOSAQGSA-N	614.625	5.628	50	50	KKGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2Cl)ccc1OC(=O)c1sc2ccccc2c1Cl	4260601	HXFUGHRNQUDEBM-VVEOGCPPSA-N	556.427	5.316	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4347435	PIPZMWISJJBWHG-KQZHBISXSA-N	558.590	6.196	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2cc(Cl)cc(Cl)c2)C2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12	12377286	PTUYMXGBPFTEPC-HHHXNRCGSA-N	501.373	5.904	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(C)cc2)cc1	102316734	QWFYZSFLIZZQAV-DNGXXSEMSA-N	520.758	8.926	50	50	KKGA	
COCO[C@H]1C(=O)[C@@H](C)[C@@H]([C@](O)(COC(C)C)[C@H](OCc2ccc(OC)cc2)[C@@H](C)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(O)CC[C@H]1C2(C)C	169833673	UIFXZXVXMAHYNT-ZOIQYTOESA-N	711.022	5.889	50	50	KKGA	
C/C=C/CCCCC[C@@H]1C[C@@H](I)[C@@H]2O[C@H](OC)C[C@@H]2[C@H]1C[C@H]1OC(C)(C)O[C@H]1CC/C=C/C	257357457	OELJSXHOAXWPFZ-DHEJZSIZSA-N	574.584	7.597	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1	2520111	NRWKFLGHLCZQPZ-UPKQYBOFSA-N	502.954	5.639	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1OCc1ccc(Cl)cc1)c1ccc(Cl)cc1	2544109	DAHFSNQUKLDQLT-KPGMTVGESA-N	598.280	7.318	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1ccccc1	2544143	BLTPYVRFFVEZFC-WKULSOCRSA-N	506.345	5.455	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	2552981	NMONAYNYRXMTIG-RDRPBHBLSA-N	533.993	5.124	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)c(C(C)C)cc1Br	4261166	HGVVFLVSFYXHPB-MHDJOFBISA-N	563.467	7.281	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)cc1	4292926	DKGPBHFGEPHNDF-STBIYBPSSA-N	539.426	5.549	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1	4527618	ISTYSKOFOJXSBX-CTQPMARESA-N	678.830	7.583	50	50	KKGA	
CCC(C(=O)N/N=C/c1ccc(OC)c(OCc2ccccc2)c1)C(=O)N/N=C/c1ccc(OC)c(OCc2ccccc2)c1	102317912	CGKLHONASPNHLP-HLVKTBDNSA-N	608.695	5.488	50	50	KKGA	
CC(C)[Si](OC/C=C(\CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)(C(C)C)C(C)C	169833822	UREWVIFUPCXMJC-JNHSPNCBSA-N	649.074	9.603	50	50	KKGA	
CCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc(Cl)cc1)N2	229873413	VNGLZAQKXPQCPS-CFIMQTFUSA-N	663.579	8.683	50	50	KKGA	
CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1ccc([C@@H]2C(C#N)=C(N)Oc3cc(N(CC)CC)ccc32)cc1	253470966	JCOBCPVDQIESJH-ACHIHNKUSA-N	560.702	5.815	50	50	KKGA	
CCO/C(=C\C=C\C(=N/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(OC)cc1	409415926	QODGRWQNLKCVSK-OJJUHXMASA-N	568.677	8.027	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(-c4ccccc4)cc3)n2-c2ccc(OC)cc2)cc1	2194010	RDHCWBLUUMDNPP-UZWMFBFFSA-N	549.656	5.861	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1OC	2544156	OXFZCYOFCSQGTA-ZSNJKBEMSA-N	595.051	7.073	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)c(C(C)C)cc1Br	4260292	RDWDANZAOIQDMI-HASSKWOGSA-N	637.578	7.842	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)cc2)cc1	4282814	IDCMAPGLBSHSKI-BIZUNTBRSA-N	575.459	6.530	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1	4365510	RUZWJVAVFDBYDW-KBVAKVRCSA-N	519.384	6.556	50	50	KKGA	
COc1cc(C(=O)Oc2cccc(/C=N/NC(=O)COc3ccc(C(C)(C)CC(C)(C)C)cc3[N+](=O)[O-])c2)cc(OC)c1OC	105813419	YVNZTXMOMIBNLE-FABQOPTDSA-N	621.687	6.083	50	50	KKGA	
CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1	150347349	XDDNJRUVPUPULI-MWPHWLQBSA-N	656.493	5.564	50	50	KKGA	
O=C(NC(=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	169714812	HSARIRVRQATDRT-UHFFFAOYSA-O	693.681	10.429	50	50	KKGA	
C=C[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1=O	169829864	UTTBHEIXWOZFCF-JHJYBWMMSA-N	546.985	9.670	50	50	KKGA	
COC(=O)[C@@]1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C)/C(=N\NC(N)=O)C1	253487940	UEHPPJREDWXIJQ-ITJBIRJYSA-N	581.798	6.447	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(F)c(C)c4)ccc32)ccc1OCc1ccccc1	1857799566	LKMSSBCQZZTYHW-WJOKGBTCSA-N	586.641	6.098	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(Br)cc2)c1	2531476	DNOJOOYTKKMYFF-LGJNPRDNSA-N	546.215	5.268	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)c(OC)c1	2532231	HQLPHKPFJWSNST-MUFRIFMGSA-N	537.410	5.243	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2542812	YTYGYHIJUZKPAL-VTNSRFBWSA-N	563.393	5.961	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4229952	OYOZGAHQDUSUAC-KVAAJVFYSA-N	675.948	6.878	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)c(C(C)C)cc1Br	4260346	KYWPAKQIMVFYIB-WKULSOCRSA-N	523.427	5.938	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1	4360591	XQLOTRSMXJLBLE-FADJLKOXSA-N	544.655	6.979	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	4366458	CUDWNACGFDZDOY-NXYZXBHKSA-N	548.764	5.081	50	50	KKGA	
CC/C(=N\NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1ccc(O)cc1	9019534	NWGBOCDATXZUQH-QCWLDUFUSA-N	513.667	5.960	50	50	KKGA	
O=[N+]([O-])c1ccc(-c2nc(O)c([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(SCc3ccccc3)n2)cc1	100733122	CAJQKSNYCPEEKR-UHFFFAOYSA-O	600.660	6.669	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)cc1	102281722	QTIFKXIMEIZLMF-MHTZHOPKSA-N	522.730	8.236	50	50	KKGA	
C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	169806615	TUKNJUVZUHUEOX-UHFFFAOYSA-N	826.499	11.671	50	50	KKGA	in-vitro
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(F)(F)F)cc3)n2-c2ccc(C)cc2)cc1	1799511	WWJDZIOMSTZTSY-FJEPWZHXSA-N	509.557	5.812	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/C(Cl)=C/c3ccccc3)n2-c2ccc(C)cc2)cc1	2326300	RWACIMDUPAOLSE-UMAMJFONSA-N	518.042	5.725	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2391485	ASFAWJBYUHLORI-VDWLKIQASA-N	579.052	7.209	50	50	KKGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)cc1	2520207	UPAKJDIKWMMGKD-QXUDOOCXSA-N	572.625	5.197	50	50	KKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	2544379	IYOZNIJWZQPPMB-ZSNJKBEMSA-N	597.454	7.278	50	50	KKGA	
COc1cc(/C=N/NC(=O)Cc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2553175	OLGQGTFMEBTQEF-OKCVXOCRSA-N	507.373	6.067	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2584764	MDEFKUWXSYQJNV-KKMKTNMSSA-N	507.757	5.404	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1)c1ccc(COc2ccc(Cl)cc2)cc1	4209820	RDTPNHJJZKNIFS-KBVAKVRCSA-N	519.384	6.556	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4327618	OLVQPEXPPSCDNR-CSBVJMGMSA-N	521.784	5.792	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)ccc1OCc1ccccc1	51075718	RADCCKHZCRPGIY-DPNNOFEESA-N	571.102	6.568	50	50	KKGA	
CCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCC	100019092	AUONNNVJUCSETH-UHFFFAOYSA-N	607.061	14.140	50	50	KKGA	in-vitro
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2cccc(C)c2)ccc2ccccc12	102280480	ZKHXKYAFMVSMMW-AUGOTPMTSA-N	571.762	7.635	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	102295318	HGXQRIUYDRBZLX-HCIXBADNSA-N	584.555	6.555	50	50	KKGA	
C/C=C\CC[C@H]1OC(C)(C)O[C@H]1C[C@H]1[C@H](CCCCC/C=C/C)C[C@@H](I)[C@@H]2O[C@H](OC)C[C@H]12	1501069214	OELJSXHOAXWPFZ-GRPPTLSYSA-N	574.584	7.597	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(C)c4)ccc32)ccc1OCc1ccccc1	1775976789	UULKKJFQAUHGIL-HKBQPEDESA-N	532.596	6.410	50	50	KKGA	
O=C(NC(=CC(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	1857524770	ALCIZPKPJFFNDC-UHFFFAOYSA-O	707.708	10.469	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)COc1ccc(-c2ccccc2)cc1	2532277	RHGDUFSEPMWEDY-FDAWAROLSA-N	543.417	6.173	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2I)cc1OC	2552966	QWQLRVLFNOSOTG-MUFRIFMGSA-N	580.378	5.445	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc3ccccc23)cc1	2553614	MAZNAAJWRTXPNE-STBIYBPSSA-N	517.379	5.984	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	4232112	BRACIMUOXSWXQX-WCMJOSRZSA-N	647.334	6.540	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1OC	4232237	BZFPYSZWYGZSAX-VTNSRFBWSA-N	672.941	5.904	50	50	KKGA	
O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4282869	HYNHPKVEANPLEN-VFLNYLIXSA-N	526.401	5.307	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4326758	FESACVJUYXPYCE-KKMKTNMSSA-N	549.208	5.372	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1cccc(Br)c1	12562292	BLFZKLCFBBXWQL-LGJNPRDNSA-N	513.848	5.743	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2cccc(C)c2)ccc2ccccc12	102280416	MXGGWKRPYJRSES-YQCHCMBFSA-N	514.710	8.519	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	102309650	MSKGLDYVWPQATH-TWKHWXDSSA-N	513.103	8.145	50	50	KKGA	
CCOC(=O)C1=C(CSc2nc3c(c(-c4ccc(OC)cc4)c2C#N)C[C@H](C(C)(C)C)CC3)OC(N)=C(C#N)[C@H]1c1cccs1	150371901	AZHVWPFKQBNSIF-DFXYEROKSA-N	640.831	7.259	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(F)(F)F)cc3)n2-c2ccccc2)cc(OC)c1OC	1845368	GHCOPTYLWULEBL-IBBHUPRXSA-N	571.581	5.221	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2520371	ZOOJDTHJHPOXPG-FDAWAROLSA-N	578.046	5.441	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)ccc1OC(=O)c1ccc(Cl)cc1	2529634	MOLAMBBGGDKCJB-CCVNUDIWSA-N	514.365	5.009	50	50	KKGA	
O=C(c1ccc(Br)cc1)[C@H](Br)[C@H](c1ccccc1)C1(Br)C(=O)c2ccccc2C1=O	3130955	LLJUESDOEQAMBA-VQTJNVASSA-N	591.093	6.392	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1	4282123	NDPFGOSUVCXSLM-KHCCSIOVSA-N	521.411	6.011	50	50	KKGA	
O=C(N/N=C/c1c(Cl)cccc1Cl)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4282181	JORNGNSJMSLXLC-RPPGKUMJSA-N	534.197	5.097	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4330745	WPAGGTKJRRQNBH-MZJWZYIUSA-N	531.790	5.250	50	50	KKGA	
N#C/C(=C\c1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1)C(=O)Nc1cccc2ccccc12	20530189	HJRIBWISLOAVGE-CJLVFECKSA-N	506.968	7.090	50	50	KKGA	
CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21	169876990	MLGWUNIPUPZNEE-UHFFFAOYSA-N	590.507	7.935	50	50	KKGA	in-vitro
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@@H](c3cccc(Cl)c3N[C@H]2c2cccc(Cl)c2Cl)[C@H]1Cl	252428068	PETWMMKMJJBZEY-SOJBZMGKSA-N	540.299	8.594	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3[N+](=O)[O-])nnc2-c2ccc(Cl)cc2)cc1	2269275	HZBFWTITLPFJBD-VULFUBBASA-N	506.975	5.047	50	50	KKGA	
CCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1	2531234	QDOCCSFMGIKSPR-AJBULDERSA-N	508.530	5.288	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231964	GNTBRNKEFNNZEF-RDRPBHBLSA-N	533.993	5.124	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)Cc2cccc3ccccc23)cc1	4259202	QURYINFPANZWLF-STBIYBPSSA-N	501.380	5.823	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)ccc1OCc1ccc(Cl)cc1	4347374	MKRNJWITCIYKRM-NJLKOBJSSA-N	502.998	6.389	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	4360509	YYLFUSSEXOTUFG-KBVAKVRCSA-N	519.384	6.556	50	50	KKGA	
N#C/C(=C\c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1nn(-c2ccccc2)c(N)c1C#N	8407585	DBYZFUZSJWRBNJ-FYJGNVAPSA-N	536.426	6.609	50	50	KKGA	
CN1/C(=C\C=C\C=C\C2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2cc(CNC(=O)CI)ccc21	94313164	DSOHJESYBPIQMM-UHFFFAOYSA-O	752.739	7.359	50	50	KKGA	in-vitro
O=C([C@H](Br)[C@H](Br)c1ccccc1)[C@@H](Br)[C@H](Br)c1ccccc1	100180009	YQZQHNNMRZCOOF-FPCVCCKLSA-N	553.914	6.355	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1	102284035	GYOBLSPPJQSSNH-KCSSXMTESA-N	564.510	6.318	50	50	KKGA	
CC(=O)Nc1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc(Cl)cc1Cl)N2	229854110	RBDLCAIHNKKYNF-FUWIRAOVSA-N	562.906	7.899	50	50	KKGA	
COc1ccccc1NCc1nnc(S[C@@H](C)C(=O)NN=C(C)c2ccc(Br)cc2)n1-c1ccccc1	245239858	MSIYWOHZNYBADG-IBGZPJMESA-N	579.524	5.672	50	50	KKGA	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@]23CC[C@@](C(Br)Br)([C@H]2Br)C3(C)C)C1	245241526	HXHZSCWMALNHDO-CXMJFTSVSA-N	540.178	6.099	50	50	KKGA	
CCCCOc1ccc(-c2n[nH]c3c2[C@@H](c2cc(Br)ccc2OC(=O)N2CCOCC2)C(C#N)=C(N)O3)cc1	2191713	DBKJJIGZGGCDAV-QHCPKHFHSA-N	594.466	5.067	50	50	KKGA	
CC(C)(C)c1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)C[C@@H](c2ccccc2)C3)s1	2759773	VCBUFNCUSVWXSG-MYUZEXMDSA-N	548.539	8.051	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210189	HHPKHUHGVLVDHM-AHDSZGRNSA-N	559.043	6.853	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4282079	NCRQUMSBNPSLPL-FDAWAROLSA-N	571.431	5.369	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)sc2c1CCCC2	4283303	LLQRZEHFPBKFEN-FJEPWZHXSA-N	612.502	5.183	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(-c4ccccc4)cc3)cc2OC)cc1	4292911	NXYPYIMKHJBRIB-QNKGDIEWSA-N	538.600	5.899	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/C(C)=C/c3ccccc3)n2-c2ccccc2)cc1OC	4467585	IFIFJJIRNOSKES-KEUSPHSMSA-N	513.623	5.249	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(F)cc2)N1	8440498	MCJFNIUOVRWXIQ-RUZDIDTESA-N	503.624	6.146	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1	102281832	MIGVNPDKGNAQGJ-YRRMYEEHSA-N	605.647	9.933	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	102295392	PYZDTOVGURHGCD-AJBULDERSA-N	514.066	6.046	50	50	KKGA	
CCCCC(CCCC)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(=O)NNc1ccccc1	102974200	ZLYQEWGZFYNYIX-UHFFFAOYSA-N	538.718	5.569	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	150352770	DOSYMQJMVWPTAQ-USKNDPDESA-N	659.436	5.160	50	50	KKGA	
CC1(C)/C2=C/C[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CC2	169832411	ZKKCZVGGGVUXBT-UVFLOJCXSA-N	506.964	9.730	50	50	KKGA	
Br[C@H]1c2ccc(cc2)[C@@H](Br)[C@@H](Br)c2ccc(cc2)[C@@H](Br)[C@H](Br)c2ccc(cc2)[C@@H]1Br	254579323	ROADCQZYTJDZRQ-MQLGOCQLSA-N	785.832	10.717	50	50	KKGA	
COc1ccc(OC)c(P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1c(OC(C)C)cccc1OC(C)C	585091574	XEACOTDENIXQLW-UHFFFAOYSA-N	786.590	10.779	50	50	KKGA	
COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCc5ccc(Cl)cc5)cc4)ccc32)cc1	1775975745	KXJWRHQKWQJYOC-GDLZYMKVSA-N	566.997	6.143	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2cccc(Cl)c2)nnc1-c1ccc(Br)cc1	2385191	WCWQNTPYZABQDK-BHGWPJFGSA-N	504.841	5.180	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)cc3Cl)cc2OCC)cc1	2531784	IYUXRQIJYHWXDC-MUFRIFMGSA-N	515.393	6.164	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4229743	CGUZAHRVSPXHSZ-AYLNWMBDSA-N	557.853	6.454	50	50	KKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1)c1ccc(-c2ccccc2)cc1	9375168	WEESWNKICLSEAS-QNKGDIEWSA-N	521.020	7.130	50	50	KKGA	
Cc1c(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C	29492401	MZWQTRXCICQJJK-QUPMIFSKSA-N	606.686	6.462	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1	102280447	FOOWSJDSVNYDNW-RUMWWMSVSA-N	549.539	8.372	50	50	KKGA	
O=C(OC[C@H]1O[C@@H](N=C=S)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	150341814	RITGYQZMPNVVEG-PXPWAULYSA-N	637.666	5.348	50	50	KKGA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	150574073	YBNSNQIPNHKQOA-JSKGAOECSA-N	695.728	11.143	50	50	KKGA	
CC[C@H](O)CCC/C=C(\C)[C@@]1(c2ccccc2)O[C@@]12C[C@@H]1[C@@H](C=C[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]13)[C@@H]2CCO	169834381	QAESSFVPKIJUOF-PMSZYTBPSA-N	580.926	8.160	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)[C@H](Br)[C@H](Br)[C@H](C)C(C)C)CC[C@@H]4[C@@]34C=C[C@]2(C1)[C@H]1C(=O)OC(=O)[C@@H]14	257348846	JGYVIVKKBQWABI-OIGDSKDDSA-N	696.561	7.878	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)C(Oc1ccccc1)Oc1ccccc1)c1ccccc1Cl	2532307	CIFDZIWCBHLPAC-KEIPNQJHSA-N	550.998	6.647	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1C(F)(F)F	2762098	GZAYSHJIBWLPTO-MRDQGFSESA-N	564.951	6.965	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1	4229853	VJZVTAYNODXXFI-OCSSWDANSA-N	521.038	6.646	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4347295	YVFBLPBFAHSBQO-XNJNRSFUSA-N	570.654	6.546	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc3ccccc3c2)=C(C#N)[C@@H]1c1ccc(Br)cc1	4642212	IQRURASRQLJSKG-SANMLTNESA-N	517.448	6.503	50	50	KKGA	
BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	67665084	ZTFVTXDWDFIQEU-UHFFFAOYSA-N	557.495	7.742	50	50	KKGA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)cc1	102281277	YFEHCZIWXZKUBC-AWQADKOQSA-N	550.784	9.016	50	50	KKGA	
O=C(CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)Nc1ccc(Br)cc1Cl	239038733	DUWZDKNDIGKAOQ-JYUSNPHGSA-N	625.583	5.379	50	50	KKGA	
CCOC(=O)c1c(NC(=O)CCCl)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@H]1C2	252512058	LYQYBPJEQKARMN-MMCDXOEFSA-N	502.076	6.071	50	50	KKGA	biogenic
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)[C@@H](Br)C(=O)[C@H]1[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12	257348875	JORIUVUQFBFOKU-PHLNOUDSSA-N	523.596	7.592	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1	1817006	GAOORKJQVDHYLK-RUMWWMSVSA-N	540.737	6.320	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2	2188805	CMTATYYIQRDZKZ-QHCPKHFHSA-N	536.097	6.398	50	50	KKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4229658	QFMOJPKOXIFWHS-LYIFJOSZSA-N	513.402	6.345	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(-c4ccccc4)cc3)n2-c2ccc(C)cc2)cc1	100742888	QULZWRJSJQTGOE-GZZLJNBRSA-N	547.684	6.551	50	50	KKGA	
CCCOc1ccc([C@@H](O)[C@H](CC[C@H](CN(CCCl)CCCl)[C@@H](O)c2ccc(OCCC)cc2)CN(CCCl)CCCl)cc1	150645027	VOTQFRADSFRZND-ACIACAHLSA-N	694.612	7.603	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	245256842	UDBFSSWSUPTNFK-WRALFONMSA-N	612.482	6.599	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@]3(CC[C@]4(OO3)[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)C[C@@H](O)[C@@]42O)C1	257349501	OPAXDOLIIPLMGB-KGKFUZCZSA-N	506.724	5.578	50	50	KKGA	
O=S(=O)(c1ccc(-c2nc(C(Cl)Cl)nc3cc(-c4ccccc4)nn23)cc1)N1CCCCCC1	1857800728	RWTDWMRIHOHOOY-UHFFFAOYSA-N	516.454	5.499	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc(Cl)c2)cc1	2531738	JOWZQFUXRFTAQX-MZJWZYIUSA-N	531.790	5.250	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)c1ccccc1Cl	4329574	MLTBCJZJHQCNPT-ODNPBWNPSA-N	619.888	7.953	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4347323	ZOUYDZXSBMOJMA-ALQBTCKLSA-N	591.447	6.985	50	50	KKGA	
CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)/C(C#N)=C/c1cn(CC)nc1C	20215321	DRUWHEIKWUIUIR-MHWRWJLKSA-N	513.417	5.425	50	50	KKGA	
CC(C)(c1cc(Br)c(OC[C@H](Br)CBr)c(Br)c1)c1cc(Br)c(OC[C@H](Br)CBr)c(Br)c1	150338856	LXIZRZRTWSDLKK-ZIAGYGMSSA-N	943.621	10.137	50	50	KKGA	in-vitro
CO[Si](C[C@@H](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC)OC	169747433	KPXZZZNJWDLJQK-RXMQYKEDSA-N	586.286	6.212	50	50	KKGA	
COc1ccc([C@]23C[C@H](c4ccccc4)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)[C@H]3Cl)cc1	252428170	RVOUGWLYLPOOAR-WUNLWTINSA-N	509.005	6.337	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc(OC)c1OC	1022992	MNHUEBPRFGHAMZ-RUZDIDTESA-N	530.650	5.219	50	50	KKGA	
Cc1ccc([N+](=O)[O-])cc1N1C(N)=C(C#N)[C@@H](c2cccc(Cl)c2)C2=C1C[C@@H](c1ccccc1)CC2=O	2090737	HOAKQWJHPHMEJG-NFQMXDRXSA-N	510.981	6.255	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(C)cc1	2506502	MJLGVBPVCSZOLX-DPNNOFEESA-N	579.436	6.464	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CCn2nc(C)c(Cl)c2C)cc1COc1ccc(Cl)cc1Cl	2784062	HZPBXLSTXMMBDR-KKMKTNMSSA-N	509.821	5.588	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)cc([N+](=O)[O-])c1OC(=O)c1cccs1	3672540	OCHPLZVCEYWRFT-QKFKETGDSA-N	547.545	5.076	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](CC)Oc3ccc4ccccc4c3Br)cc2)cc1	4230328	SMVUJLUPMMUAEF-WJAYPVQZSA-N	589.486	6.918	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4259204	CUDWYFAZYHEZMR-JEPNHJGPSA-N	635.474	6.163	50	50	KKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccccc1I	4259338	YPQVHMSSAQMUIL-RWPZCVJISA-N	524.333	5.926	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1	4283210	PVPJEIMEZQLXJH-UZMMJWQXSA-N	516.981	6.029	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4292836	VSXVCBHVNSLHPK-PSPWXJSPSA-N	556.229	6.446	50	50	KKGA	
O=C(NCc1ccccc1)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	100472611	NIDWLOLHCSDPBS-KGGMANCPSA-O	541.611	5.568	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(OC)c1	102294849	MUSOTPLGYGHYNF-KCSSXMTESA-N	572.127	6.490	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OC)c1	102316774	HMTUOUNZCJDYMH-WGPBWIAQSA-N	508.703	7.846	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2	229974317	ZWUPLBQPQDBPNV-FRTMRTDSSA-N	523.998	6.744	50	50	KKGA	
Cc1ccccc1NC(=O)[C@@H]1[C@@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N[C@]1(C)O	239287327	CPEBAGRSKQNSTI-ONBPZOJHSA-N	597.560	5.576	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)n2-c2ccc(C)cc2)cc1	1875340	KJXROEJVVJGTCU-FMFFXOCNSA-N	563.683	6.073	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(Br)cc2)cc1	2553064	WPFMUBMWBWXMQD-LQKURTRISA-N	503.352	5.594	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)cc2OC)cc1	4230078	DYUAXRNUTARBQH-OKCVXOCRSA-N	563.404	5.368	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4293062	NUAUPGQQEJGLBB-FABQOPTDSA-N	625.509	5.763	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1	4330109	IIDPTAMNCWODPK-VBICMNQQSA-N	604.295	6.137	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc2OC)cc1	4365790	BBMRBLKIBDKCTD-QXUDOOCXSA-N	573.045	6.700	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)ccc1OC(=O)c1ccc(Cl)cc1	4527647	YFCPNEXRIVEINV-RIOOQTRLSA-N	691.524	5.830	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3cccc(Oc4ccccc4)c3)n2-c2ccccc2)cc(OC)c1OC	100613982	ZVGXVCPPDGBODU-FMFFXOCNSA-N	595.681	5.995	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1	102280508	VFDXNSRBXPVRAM-PPFNPFNJSA-N	551.728	6.490	50	50	KKGA	
O=C(COc1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	2530342	DHGQKBLWMHJYRS-MHDJOFBISA-N	581.383	6.100	50	50	KKGA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI	95719244	XVKJSLBVVRCOIT-UHFFFAOYSA-N	574.012	6.821	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	102282565	MJBGHQZRMCZTDV-RDRPBHBLSA-N	530.463	5.375	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4sc5ccccc5c4Cl)cc3)sc2c1	102307195	HOJOXUYEOCGLHX-VFLNYLIXSA-N	555.464	7.415	50	50	KKGA	
O=C(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150340124	QDHLRGOEEBWEIB-KBCXORAVSA-N	830.100	9.030	50	50	KKGA	
Cc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)o2)cc1	263585969	OKTJTTQLCVQVMN-IGYGKHONSA-N	608.702	6.055	50	50	KKGA	biogenic
Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1	2338752	VYBAMIRYGYKXLO-BRJLIKDPSA-N	529.116	5.529	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccccc1C(F)(F)F	2352855	DKMBZZDJUDYGML-IPPBACCNSA-N	515.948	5.849	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3)cc2)cc1	2543749	CGHRDZMQUSHCGO-VTNSRFBWSA-N	577.862	6.973	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)c1ccc(Br)cc1	2544312	QTKYLLVDYROGCC-BRJLIKDPSA-N	536.607	5.848	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231944	HYFJUFLGYKLOFG-RDRPBHBLSA-N	533.993	5.124	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1	4282954	ZSBOKSBDMSEBGY-QLQYKETESA-N	621.097	6.323	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1	4303033	GLDJDDXCINFPPD-QXUDOOCXSA-N	617.496	6.565	50	50	KKGA	
N#C/C(=C\c1ccc(OCC(=O)c2ccc(F)cc2)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1	16320012	UDKOMIZBQSVHMH-FYJGNVAPSA-N	508.530	6.381	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	150595139	BSKGVLNQWPBAFA-DUMCXVJSSA-N	627.480	7.503	50	50	KKGA	
CCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccc(Cl)cc1)N2	150646464	VNGLZAQKXPQCPS-IDXKITNSSA-N	663.579	8.683	50	50	KKGA	
COc1cc(OC)c(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)c(OC)c1	1477432	RSYPDRLVXCLQND-CCVNUDIWSA-N	525.030	5.006	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1	2531871	UQCKYYTUOVAYON-PPOKSSTKSA-N	593.661	6.022	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)ccc1OC(=O)/C=C/c1ccccc1	2544493	YQJMEDHYKVMZHS-HOKQKXSGSA-N	520.585	5.965	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1ccccc1)C(O)(c1ccccc1)c1ccccc1	2820276	NVRFTWABLYZVBA-NDZAJKAJSA-N	515.407	5.414	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)sc2c1CC[C@H](C)C2	4283204	ITTADMMELRBWER-STMHOWPUSA-N	653.713	5.577	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1ccccc1Cl	4283614	CFJMEWXYJUVERR-UPKQYBOFSA-N	502.954	5.639	50	50	KKGA	
CCc1ccc(-c2cc(C(=O)N/N=C(/C)c3cccc(NC(=O)C(C)(C)C)c3)c3cccc(Cl)c3n2)cc1	20572495	IHXDLFQNGVUNAN-KMUKQRDJSA-N	527.068	7.256	50	50	KKGA	
CC(C)C[Si]1(O)O[Si]2(CC(C)C)O[Si](O)(CC(C)C)O[Si]3(CC(C)C)O[Si](O)(CC(C)C)O[Si](CC(C)C)(O1)O[Si](CC(C)C)(O2)O3	170156753	APIBTMSFBUJAAC-UHFFFAOYSA-N	791.426	6.318	50	50	KKGA	
O=C(O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccccc1Cl)N2	229968528	ZBICCFULFLDWCM-AEXWLAFLSA-N	515.418	6.985	50	50	KKGA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H](Br)C(=O)[C@]12C	257347006	MHOABUMAFPMXIQ-DGYUIULFSA-N	525.524	5.719	50	50	KKGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2544489	JGIOYHLBFKVYFE-HIWRWHBISA-N	538.362	5.385	50	50	KKGA	
COc1ccc(Br)cc1C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2584946	ZDRTZNUENAZLGL-RPPGKUMJSA-N	566.633	5.857	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OC)c(Br)c3)n2-c2ccc(Cl)cc2)cc1	2696065	OWTQUWREMXQXCE-CCVNUDIWSA-N	586.899	5.610	50	50	KKGA	
O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cccc(Cl)c1Cl	2896132	MUOMTNJXHYPPBU-AERZKKPOSA-N	559.867	5.810	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	102276630	KVTMKVVUUQYVEQ-AUGOTPMTSA-N	599.728	6.612	50	50	KKGA	
COc1cc2cc(OC)c(SCCCCCCCCCCCCBr)cc2cc1SCCCCCCCCCCCCBr	150344353	DRHSTALLYCIUIL-UHFFFAOYSA-N	746.800	13.633	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccccc2[C]2[CH][CH][CH][C]2[C@@H](C)P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1	169731033	SLXWUPKWNMGOAW-DIPNUNPCSA-N	649.819	9.557	50	50	KKGA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)[C@H](Br)[C@@]2(C)[C@H](/C(C)=C\C=C(c4ccccc4)c4ccccc4)CC[C@H]32)C1	257347786	UKFMVSQONDNDJQ-KAZRUDNGSA-N	629.679	9.208	50	50	KKGA	
COCO[C@H]1C(=O)[C@@H](O)C[C@@H]([C@]2(OCc3ccccc3)CO[C@@H](c3ccccc3)O[C@@H]2CCO[Si](C)(C)C(C)(C)C)C=C2CC[C@H]1C2(C)C	1501069197	CYIHVNULJUKQHV-VEQGYYIWSA-N	694.982	7.770	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521782	UZMHKCPHAXKIEQ-XODNFHPESA-N	505.329	5.280	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)cc1	2530563	WULAAMRPROKPEG-MUFRIFMGSA-N	515.393	6.164	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OCc1c(F)cccc1Cl	2840544	TXIMXXRGVHGWDT-GDJIYFAZSA-N	530.983	6.275	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cc(C(C)C)ccc2C)ccc1OC(=O)c1sc2ccccc2c1Cl	4209424	FEGZEPCQOOFLEM-IBBHUPRXSA-N	551.064	6.743	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)sc2c1CC[C@H](C)C2	4335804	MCEUGHRLIYQTTL-SEOLQJCDSA-N	618.111	6.164	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2Cl)cc1OC	4347263	KPSIFSGBPAWWMW-LGJNPRDNSA-N	517.763	5.103	50	50	KKGA	
C=CCN1C(=O)[C@@]2(C(C#N)=C(n3cccc3)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CCC3)c2ccccc21	12363540	CFQVTANAHYBLRJ-SSEXGKCCSA-N	517.545	5.086	50	50	KKGA	
Cc1cc(N2C(N)=C(C#N)[C@H](c3cc(Cn4cnc5ccccc54)cs3)C3=C2CC(C)(C)CC3=O)no1	12446666	PKLPJBYPNBCHSR-RUZDIDTESA-N	510.623	5.383	50	50	KKGA	
CCCc1cc(C(=O)OC)c(NC(=O)/C(C#N)=C\c2cccc(OCc3ccc(F)cc3Cl)c2)s1	20572766	KLVSMADTALWPFL-ZDLGFXPLSA-N	512.990	6.404	50	50	KKGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2sc3cc(OC)ccc3c2Cl)cc1	25583920	PZHHYKYMWVTXNF-WKULSOCRSA-N	517.010	6.189	50	50	KKGA	
COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	59616900	ABIBVAVSWYJYQW-YVLHZVERSA-N	552.328	5.727	50	50	KKGA	
O=C(NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	100855354	MLCILQNFGVXDKT-UHFFFAOYSA-O	590.345	6.942	50	50	KKGA	
CCOC(=O)c1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccco3)C(C(=O)Nc3ccccc3F)=C(C)N2)cc1	101721137	DVHQKUGXFKLLEI-AREMUKBSSA-N	560.607	5.302	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4ccc5ccccc5c4)cc3)sc2c1	102306944	GRNHWTQUGVJQGF-WCMJOSRZSA-N	545.016	6.465	50	50	KKGA	
COc1cc(P(c2cc(OC)c(OC)c(OC)c2)c2cccc(OC)c2-c2c(OC)cccc2P(c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	169731030	JZCMGMXFWZWFRX-UHFFFAOYSA-N	942.932	6.990	50	50	KKGA	
Cn1c2ccccc2c2cc([C@H]3C(C#N)=C(N)N(c4cccc(Br)c4)C4=C3C(=O)CCC4)ccc21	2104939	WGMITIAYOSRYRP-MHZLTWQESA-N	523.434	6.399	50	50	KKGA	
O=C(COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)N/N=C/c1ccc2ncccc2c1	2244366	BFDBNYDNNSLXHM-ZSNJKBEMSA-N	543.026	7.300	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	2519993	PSEOJYDDOOKBEK-DVAMMYLFSA-N	525.407	7.172	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2529596	DMRQNBONDROYQT-BIZUNTBRSA-N	528.992	6.154	50	50	KKGA	
O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C/c1cccc(C(F)(F)F)c1	2899474	JJHWPHNDNVHKAR-AMVVHIIESA-N	529.462	5.070	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(C)cc3)NC(C)=C2C(=O)Nc2ccccc2)ccc1O	4624178	UOQSPWQZFKFJTO-NDEPHWFRSA-N	540.645	5.416	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1cccc(Br)c1	13208779	YYDGRBOLDYTSKT-LGJNPRDNSA-N	513.848	5.743	50	50	KKGA	
Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1	15684756	IJCMRGUUYQPSJT-LTGZKZEYSA-N	512.566	6.838	50	50	KKGA	
COc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(I)c1OCC(=O)Nc1ccccc1	59608622	AXZCSAWKXYBYDL-ZDLGFXPLSA-N	555.328	5.290	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	102309593	NBJRIGDHQZRYSF-CGCPUXQNSA-N	585.081	7.271	50	50	KKGA	
COc1cc(/C=N/NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl	150364101	JHKQETHMAJFILJ-DVRIZHICSA-N	779.846	8.361	50	50	KKGA	
C[C@H](CCC(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253497780	QFTUAKDRYLKMFZ-KIKAOSJQSA-N	614.625	5.628	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@H](OC)[C@@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1	257357912	QRYVQICSKFUFLC-LLMRZMAISA-N	829.160	7.592	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@@H]2c1ccccc1C(F)(F)F	2103213	NUZRNDSHZBVPEP-NRFANRHFSA-N	505.462	6.665	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	2520014	BJDZRCAXGNPIDF-INOZVXBCSA-N	521.400	6.674	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1	2531744	ZHMCLDYXDFSWCF-VLPDKPCNSA-N	532.596	6.529	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1	4330207	TXEODFPHNKBSMJ-BKWZTHLVSA-N	575.459	6.528	50	50	KKGA	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4335667	XPRBLOKZCMGBLS-MBSFUZNYSA-N	622.417	6.258	50	50	KKGA	
C/C(=N\NC(=O)c1ccc(COc2ccccc2Br)cc1)c1ccc(NC(=O)C2CCCC2)cc1	8456170	ZTVCGMYGNNHFCC-ZCTHSVRISA-N	534.454	6.311	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	102281231	IQZJNDZMSZQRNW-AJBULDERSA-N	514.066	6.046	50	50	KKGA	
O=C(Nc1ccccc1[N+](=O)[O-])/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	104208394	PAFNWBUVVDKMTF-QCKNELIISA-O	572.581	5.799	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)n2-c2ccc(C)cc2)cc1	1901639	LYEBONABASJBKF-FMFFXOCNSA-N	547.684	6.373	50	50	KKGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)c3ccccc3OCc3ccc(Cl)cc3)c2)cc1	2544134	XZMJDFSIJLFYHB-FDAWAROLSA-N	514.965	5.911	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)cc1	2544237	QHJRMZPRVDHOCC-OCSSWDANSA-N	560.404	5.309	50	50	KKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2cccc(OCc3cccc(Br)c3)c2)cc1	4229883	HHDBKDJZCORVOV-STBIYBPSSA-N	502.412	6.200	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4282530	DRSACMYBBBYCJZ-IXORVSQSSA-N	546.215	5.348	50	50	KKGA	
N#CC1=C(Oc2ccccc2)N=P(Oc2ccccc2)(Oc2ccccc2)N=C1C(Cl)(Cl)Cl	4285531	XTNAQXNICPSHAG-UHFFFAOYSA-N	518.724	7.730	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(C)cc2)cc(Br)c1O	51075655	HQDZIQQIVZHUGZ-UVHMKAGCSA-N	539.455	5.112	50	50	KKGA	
Cc1cc(NC(=O)CCCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c(C)cc1Br	239165127	NMRCQAZVYBNJKU-IOGQTDPRSA-N	619.192	5.343	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2521092	HWNVARZKHGVACB-UVUYFVAOSA-N	563.437	6.709	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2ccc(Br)cc2)nnc1-c1ccc(Br)cc1	2522020	DTBIPDCBEZOXRR-BHGWPJFGSA-N	549.292	5.289	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCC)cc2)cc1	4330940	BWTQCUKIRYLLRN-RDRPBHBLSA-N	539.426	6.010	50	50	KKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]n1)c1ccc(Cl)c(Cl)c1	8969028	IMDSQVDMOMWWSS-WKULSOCRSA-N	513.812	6.770	50	50	KKGA	
CCN1C(=O)[C@]2(C(C#N)=C(n3cccc3)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CCC3)c2ccccc21	12412005	ACWKTFVQPWSACH-PMERELPUSA-N	519.561	5.229	50	50	KKGA	
COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2c(Br)cc(Br)c(O)c2Br)c1	150359557	RXRACYABLMCRLH-NETRFVISSA-N	682.163	5.618	50	50	KKGA	
COCOC/C(C)=C/CCC1(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2CCC3=CCC[C@@]4(C)[C@@H]3[C@H]4C2=O)SCCCS1	169831253	FQDXTOFUHSTABA-UIOURNKTSA-N	609.027	9.022	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)CCCCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	253522755	PZBUHTHCCFTXDY-FOSXUFPPSA-N	658.644	11.169	50	50	KKGA	biogenic
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)[C@H](Br)[C@]4(C)[C@H]([C@@H](C)CC=C(c5ccccc5)c5ccccc5)CC[C@H]4[C@@H]3CC[C@@H]2C1	257357373	NSWAYJFVGREPHR-IKFBVCBZSA-N	631.695	9.288	50	50	KKGA	
N#CC1=C(N)N(c2cc(Cl)cc(Cl)c2)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2	667815	JBOTVFCQCIBSSI-XRHLQHRESA-N	530.411	6.421	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccccc2SSc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1	1648936	APANBHWEBXUZGY-UHFFFAOYSA-N	556.756	6.704	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccc(OC)cc1	4232038	KROZLYYRCZXOLB-BIZUNTBRSA-N	608.072	5.531	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Oc3ccccc3)Oc3ccccc3)cc2OCC)cc1	4335810	HEQBNTLPPKEBKB-STKMKYKTSA-N	554.599	5.637	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	4360117	NQCQEKJVGKYJAY-HWDKICEFSA-N	536.209	5.893	50	50	KKGA	
c1ccc(Cc2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(N3CCCCC3)o2)cc1	100297282	QPPMFFKOAQEVBI-UHFFFAOYSA-N	503.606	5.875	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](P(=O)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	252428355	ZPGUJJXRYOPTEY-IDODOIDSSA-N	572.858	10.490	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(C)cc2)c(O)c1	2073426	QMKNYZFYQPNQGZ-STBIYBPSSA-N	501.656	5.187	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1C(=O)O	2340215	HKSPVYAHDMDLJN-UVHMKAGCSA-N	526.405	5.182	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)C(=O)Nc1ccccc1Cl	2542897	RIJUBBYQKSCKQV-WKULSOCRSA-N	506.345	5.455	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(OC)cc1	2543873	OWUKPRMBRTUDCY-CCVNUDIWSA-N	517.365	5.149	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)sc2c1CC[C@H](C)C2	4261340	NCLQHLKNZIGVJY-QUQJVCFCSA-N	598.077	5.020	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)ccc1OCc1ccccc1	5403484	MWIKAIOLBOHQSX-DPNNOFEESA-N	571.102	6.568	50	50	KKGA	
CCCCCCCCCCCCCCCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@@H]1Br	100663340	JZLHEGCPCNGJCL-HSZRJFAPSA-N	529.541	6.881	50	50	KKGA	
O=C(Cc1ccccc1)N[C@H](C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100855335	IMBLXWBLEGEMTM-UMSFTDKQSA-O	514.585	5.548	50	50	KKGA	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	245231721	JIMUSIJZSKRZJA-JYBMQGPYSA-N	574.884	7.613	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3-c3ccccc3)ccc21	1802201	RSYQNIPQQYJDOL-HPNXWYHWSA-N	586.765	7.602	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)CCC3)cc1COc1ccc(Cl)c(C)c1	2114863	GWIYZDCWGWOJMG-GDLZYMKVSA-N	594.926	7.848	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(OC)cc2)c(O)c1	2353673	AWLTZVBIRSISJI-UXHLAJHPSA-N	544.681	5.046	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)sc2c1CC[C@@H](C)C2	4260963	SAJINWOCYOTTHD-UVPDUMAMSA-N	598.519	5.480	50	50	KKGA	
Cc1ccc(/C=N/NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)cc1	4528073	DULUSSYRNPZNJD-VULFUBBASA-N	607.233	5.853	50	50	KKGA	
COc1c(Cl)cc(Cl)cc1/C=N/NC(=O)CCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1OC	100502399	KKQXBNHNHNCFES-NXMZODBASA-N	548.254	5.478	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)cc1	102295279	VIXBUYRCIOBLBD-GZZLJNBRSA-N	537.701	6.182	50	50	KKGA	
COC(=O)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	104407031	YKHKSSGJECZMON-KARKAFJISA-O	542.595	5.952	50	50	KKGA	
C/C(=N\NC(=O)c1ccccc1S(N)(=O)=O)[C@@H](CN(CC(C)C)CC(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	150656363	PRVZTMJNLGTEIR-KALLBKDMSA-N	646.810	5.314	50	50	KKGA	
Cc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	245327732	PTDRKHUVHOXYEB-KIJSSFBASA-N	564.878	8.157	50	50	KKGA	
CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1	4335861	LHURBXPXBMIQEG-UZWMFBFFSA-N	522.557	5.217	50	50	KKGA	
CCCCN(CCCC)C[C@H](/C(C)=N/NC(=O)Cc1ccccc1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	102308930	MNQLFXZDYAYTFH-OMMXAUOISA-N	581.757	6.884	50	50	KKGA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	196028213	LBFNORYGGFZIBM-VPPRDYJQSA-N	530.910	8.734	50	50	KKGA	
COc1ccc(NCc2nnc(S[C@H](C)C(=O)NN=C(C)c3ccc4ccccc4c3)n2-c2ccccc2)cc1	245240815	TXFNHFRVPYVRMI-JOCHJYFZSA-N	550.688	6.062	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Br)CCCC)CC[C@]4(C)[C@H]3CC[C@]12C	253502728	UAMJDBHGEBLGGF-RHXCMNOQSA-N	579.773	10.898	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	2542451	HIMSUFRIFZJCCG-CVKSISIWSA-N	526.343	5.129	50	50	KKGA	
COC(=O)c1sc2cc(NC(=S)NNC(=O)c3ccc(COc4ccc5c(c4)CCC5)o3)ccc2c1Cl	2854543	SDXUSFNSSVKGSB-UHFFFAOYSA-N	556.065	5.633	50	50	KKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1	4210374	WPVQNIMNXMEYIT-STBIYBPSSA-N	502.412	6.200	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3cccc4ccccc34)cc2OCC)cc1	4283297	BBGNGRFHMPCQRQ-QZNWDDDSSA-N	540.616	6.164	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccccc1	4287448	YXKRGUPEGHNZSS-ZFNHKAKMSA-N	508.574	5.889	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])cc1	4335695	SGRMXVGBGNYQLD-TXMABLNQSA-N	570.396	5.283	50	50	KKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccccc1Cl)c1cccc(Br)c1	5317820	WJQWIEFOACWHMB-LQKURTRISA-N	527.875	6.133	50	50	KKGA	
C/C(=N/NC(=O)c1cc(-c2ccc(O)cc2)nc2ccc(Br)cc12)c1ccc(C(C)(C)C)cc1	20572491	LBQGEWCOWVIEJJ-LJUMEUDFSA-N	516.439	6.821	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1	102272773	FPAKEUBQTQGGOU-NDZAJKAJSA-N	521.485	7.592	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OCC)c1	102283723	GBEWKNSFCWUNOF-ZCTHSVRISA-N	530.065	5.665	50	50	KKGA	
O=C(/C=C\c1ccccc1)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102618026	CEYMHCQYNJYOOO-DQRAZIAOSA-O	503.389	6.414	50	50	KKGA	
C[C@@H]([C]1[CH][CH][CH][C]1c1ccccc1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1	103611812	CCLRMNBAYBTJAO-LJAQVGFWSA-N	537.603	7.090	50	50	KKGA	
C=C[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)CC[C@@]3(CC[C@@H]2C)[C@@H](C)C1=O	169829869	UTTBHEIXWOZFCF-VPSHRCCDSA-N	546.985	9.670	50	50	KKGA	
COc1ccc(COC/C(C)=C/CC[C@@H](C)C[C@H](CI)OC(=O)/C=C(\C)[Sn](C)(C)C)cc1	169832330	JAHHYAJSGODAFS-RDLQGYOMSA-N	663.225	7.135	50	50	KKGA	
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	585681233	AHKVECQGASADRU-MJPWBCPGSA-N	885.971	8.579	50	50	KKGA	
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1ccc(OCc2ccc(Cl)cc2)cc1	2513472	VIFIQEWOOLQAKP-KBVAKVRCSA-N	505.401	6.915	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1	2544091	FTODYVHKWNHRHB-CCVNUDIWSA-N	514.365	5.009	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	2544311	OBDGNGMUOGYIKN-RWPZCVJISA-N	509.400	5.629	50	50	KKGA	
Cn1c2ccccc2c2cc([C@@H]3C(C#N)=C(N)N(c4cc(Cl)cc(Cl)c4)C4=C3C(=O)CC(C)(C)C4)ccc21	2762876	YLGBZFAFLDYCMI-MUUNZHRXSA-N	541.482	7.579	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCCC)cc2)cc1	4287558	VXWRTAXKNXEATO-NDZAJKAJSA-N	553.453	6.400	50	50	KKGA	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(/C=N/NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1	13590224	MUXRLORFYPUYSK-CLCCEFQUSA-N	519.561	5.723	50	50	KKGA	
O=C(CSc1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	100722501	PANWLMVVJWTWNT-UHFFFAOYSA-N	556.647	6.936	50	50	KKGA	
O=C(S[C@@H]1N[C@H](c2ccccc2)N[C@@H]1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	101015077	JFMAROFQKXISQB-SLGZMBILSA-N	545.668	6.098	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)cc1	102288157	WVGALTTUGQSRHU-DNGXXSEMSA-N	536.757	8.626	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	102295325	FJJYTUOBEIVVOJ-PPFNPFNJSA-N	529.681	6.546	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	102317075	JHVDTQSJAYGVJH-FEZSWGLMSA-N	604.573	8.442	50	50	KKGA	
O=C(CN1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@@H]1c1ccccc1)N/N=C/c1ccc(Br)cc1	150347997	UXAKMHUZEQBQMP-AGIUSIANSA-N	683.404	7.022	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CI)CC[C@]4(C)[C@H]3CC[C@]12C	257350139	UZTFVVKXFMOMLY-QZSSRDMWSA-N	556.613	8.455	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(Br)cc2)cc1	2531780	YOXUWCBRLJACSF-MZJWZYIUSA-N	576.241	5.359	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4230199	NWFQZNPEYALKMC-HZQMBONKSA-N	608.698	7.226	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)cc1	4528035	UXRWHKLWKIWSPJ-JFLMPSFJSA-N	637.259	5.943	50	50	KKGA	
N#CC1=C(N)N(c2nnc(SCc3ccccc3Cl)s2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1	12375583	FQEARZWSNZKDQW-FQEVSTJZSA-N	507.044	5.184	50	50	KKGA	
CCCCSc1oc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100296683	UYJUKFMMOIMRGU-UHFFFAOYSA-N	529.065	7.507	50	50	KKGA	
C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	169836174	NXBSXGITVQQQTL-AYRHNUGRSA-N	563.928	7.795	50	50	KKGA	
CCC[C@H](Br)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1	1772492832	HNLMHAUNUCSDSQ-SDIKKSMWSA-N	549.678	9.503	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC	2531384	KMZFNMXQMXNMRA-FDAWAROLSA-N	594.045	5.141	50	50	KKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)c1	2569217	KIWDXSSNIMYSHL-RWPZCVJISA-N	509.400	5.629	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc3ccccc23)cc1OC	2585034	CPGTZCSBMLXPIB-MUFRIFMGSA-N	533.378	5.603	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2Br)ccc1OC(=O)c1ccc(Cl)cc1Cl	2585070	TVJCPKMJKVAZDJ-RPPGKUMJSA-N	522.182	5.748	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCCC)cc2)cc1	4292345	KTJQNILFVJNGOU-RDRPBHBLSA-N	539.426	6.010	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(OC)cc1	4365801	SKXRDYADBFQXIL-HNSNBQBZSA-N	559.018	6.309	50	50	KKGA	
C/C(=N/NC(=O)c1ccc(Cn2cc(Br)cn2)o1)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)cc1	8456106	CIXGXIZWZBMSRX-DTAPKGJVSA-N	598.885	5.809	50	50	KKGA	
CC(C)c1ccc(/C=N/c2ccc(SSc3ccc(/N=C/c4ccc(C(C)C)cc4)cc3)cc2)cc1	18213103	IYISWYGRVKWAAR-WXGDAXOSSA-N	508.756	10.234	50	50	KKGA	
O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S)NNC(=O)COc1ccc(Cl)cc1Cl	33353252	JDUJNDUJAFNCOD-IDUWFGFVSA-N	579.314	5.118	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/C(C)=C/c3ccccc3)n2-c2ccccc2)cc(OC)c1OC	100614008	LQLKAMWZQXQSNQ-NBOHISODSA-N	543.649	5.258	50	50	KKGA	
C[C@@H]1[C@H](c2ccccc2)[C@](C(=O)c2ccccc2)(c2ccccc2)OP1(c1ccccc1)(c1ccccc1)c1ccccc1	101011003	MVTYKNSHIPSGHL-VHIQFJPVSA-N	590.703	8.412	50	50	KKGA	
C/C=C/[C@@]1(O)[C@H](OCOC)[C@H]2CC[C@@]1(/C=C/[C@@](COCOCC[Si](C)(C)C)(OCc1ccccc1)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)C2(C)C	169835197	PTNMRLGWRKBFDH-UYLVVQPJSA-N	865.427	10.669	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2	229858469	DKCUFYMGCPOQLU-DFYRYSMESA-N	660.104	7.547	50	50	KKGA	
CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@]2(CCc4cccc(NCC5SCCCS5)c42)CC3)cc(C(C)(C)C)c1	725422908	BNYILTASQNPKOC-VCZQVZGSSA-N	776.193	12.421	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccc(Br)cc3)C3=C2CCCC3=O)sc2c1CCCCC2	2188766	DFUOGPLDOAXWSE-QHCPKHFHSA-N	566.521	6.261	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)cc1	2531839	FVUHNRSKQXKBIE-UVHMKAGCSA-N	536.209	6.138	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2OC)cc1	4330299	YIQAICTYQSVUIR-ZAEIUWHCSA-N	531.392	5.538	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)CBr)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	36371282	AWEXTVRTNPEMJG-XTYCNURBSA-N	549.678	9.051	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(OCC)cc2)ccc2ccccc12	102281872	INLLVYWNFWCQAP-DZTJYMNTSA-N	601.788	7.725	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4cccc5ccccc45)cc3)sc2c1	102306916	RYSIIOGUIYSWHW-WCMJOSRZSA-N	545.016	6.465	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2cccc3c2[C@@]2(CC3)CCc3cccc(P(=O)(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)c32)c1	205967034	ZAQVAUFRFBAVHF-ANFMRNGASA-N	716.886	9.730	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC5=C([Si](C)(C)C)CC[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C	257355933	DQBDMVMCCNBUEW-RJRBZKLGSA-N	500.960	9.613	50	50	KKGA	
Cc1ccc([N+](=O)[O-])cc1N1C(N)=C(C#N)[C@@H](c2ccc(Br)cc2)C2=C1C[C@H](c1ccccc1)CC2=O	2089794	DWMOHTHGNNSHCO-CCLHPLFOSA-N	555.432	6.364	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccc(Br)s1	2345614	ABVSBUYHCFBRKZ-WYMPLXKRSA-N	532.876	5.654	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1)c1sc2ccccc2c1Cl	4210447	NDTKBCNPOVQQBO-KVAAJVFYSA-N	625.917	8.015	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	4259657	FZPYMSAEHCXEGZ-CJHIPLPSSA-N	500.576	5.464	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1	4261360	SDSBCHGKXQTHQR-QORSAKDVSA-N	518.617	6.399	50	50	KKGA	
CCCCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(NC(=O)C4CCC4)cc3)c3ccccc3n2)cc1	8455962	YUERFPCIIWSDKO-HPNXWYHWSA-N	534.660	6.973	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Br)cc2Cl)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])s1	12428445	NKUGLSCJZIGOHI-GOSISDBHSA-N	505.781	5.377	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1	16676323	XELRCRRFWFLATO-JOCHJYFZSA-N	512.385	5.258	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OCC)c1	102283792	FGEWBIYFOUSKMJ-MWAVMZGNSA-N	501.067	7.329	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccccc1I)c1ccc2c(c1)OCCO2	150352556	LBBDKZWJCRBQNE-KKMKTNMSSA-N	686.094	5.571	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1cc(Br)cc(Br)c1O	150408865	SDNYJCQGURNZCQ-IPBVOBEMSA-N	656.187	6.714	50	50	KKGA	
O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)CC1)c1ccc(Cl)cc1Cl	150463642	QYYBFLDRMWTSJU-OWZRCDHYSA-N	636.164	5.056	50	50	KKGA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	169993884	DIMYHZDULFSWLS-YFSXTQNDSA-N	641.142	11.150	50	50	KKGA	
O=[N+]([O-])c1ccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3[C@H](Cl)[C@H](Sc4ccccc4[N+](=O)[O-])C[C@H]23)cc1	239073263	GUTBZWPDHFRXQM-BEYJASPZSA-N	532.021	7.695	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(I)cc2)=C(C#N)[C@@H]1c1ccccc1	1199188	NABWYIUEGUTBBG-QFIPXVFZSA-N	514.388	5.192	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520362	JSWYSZOMADYDJV-KEIPNQJHSA-N	556.578	5.400	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532261	DCLNHKZBZUTEMH-AMVVHIIESA-N	527.791	6.548	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)C(=O)Nc1cccc2ccccc12	2552787	VJBWHINBXSIDBZ-OKCVXOCRSA-N	527.989	6.016	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2571671	PHTPISLFSYSUML-VTNSRFBWSA-N	549.410	6.417	50	50	KKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1	4229652	IPRKWIKUTAOXPH-WKULSOCRSA-N	507.011	6.426	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	4287250	FTPFBDMVPRGPDX-YEVVNVGGSA-N	507.373	6.283	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4326608	KIQPFDOOLVKKSG-STMHOWPUSA-N	583.471	7.950	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)c(OC)c2)c(OC)c1	4335720	FOVBHLSZVVTIRD-FJEPWZHXSA-N	543.403	5.487	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	4360311	WPWNPYDUTLSEKI-AXVACJNXSA-N	528.992	6.056	50	50	KKGA	
COc1ccc(/C=N\NC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cc1COc1ccc([N+](=O)[O-])c(C)c1	32573549	SZZBJQZWLYDWBU-PUOSSFLQSA-N	515.610	6.042	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C#N)[C@H]1c1ccccc1	59735776	ZQHRTQSKEAJAEQ-HHHXNRCGSA-N	555.616	5.310	50	50	KKGA	
COc1c(Cl)ccc(P(c2ccccc2)c2ccccc2)c1-c1c(P(c2ccccc2)c2ccccc2)ccc(Cl)c1OC	78846863	GCBRCSSVOVNEIX-UHFFFAOYSA-N	651.510	8.194	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OCC)c1	102280454	LDGWKKMZMWJJMS-YQCHCMBFSA-N	557.175	8.889	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	102317047	NKZJRLJJJBARBF-JBASAIQMSA-N	576.519	7.662	50	50	KKGA	
O=C(CSc1cccc2ccccc12)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1	109737878	WLGYQFRICNOEJF-WKULSOCRSA-N	539.882	7.077	50	50	KKGA	
CC[C@H](O)CCC/C=C(\C)[C@@]1(c2ccccc2)O[C@]12C[C@@H]1[C@@H](C=C[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]13)[C@@H]2CCO	169834386	QAESSFVPKIJUOF-UKISNPJISA-N	580.926	8.160	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)C[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525143	VKBCMZKYIQGGGT-JVLRKHNWSA-N	644.617	10.635	50	50	KKGA	
C[C@]12CCN(C(=O)c3cc(S(=O)(=O)N(Cc4ccccc4)c4ccccc4Cl)ccc3Cl)C[C@@H]1[C@@H]2Br	2325845916	ULBSYLFFNHKYGI-UDZXTKBFSA-N	608.385	6.634	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1cccc(Br)c1	1826390	DUKHRMFZIRODOF-ZVBGSRNCSA-N	513.895	5.489	50	50	KKGA	
CCOC(=O)C[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(c1ccccc1)c1ccccc1	1923503	VUYPTFOSYMRDFP-MHZLTWQESA-N	506.623	6.996	50	50	KKGA	
COc1ccc(OCc2cc(/C=N/NC(=O)c3cc(-c4ccccc4C)nc4ccccc34)ccc2OC)cc1	2103668	HNTRLWFXFGZNDH-QXUDOOCXSA-N	531.612	6.570	50	50	KKGA	
Cc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1	2327446	OBSASGJMEQCPMV-CVKSISIWSA-N	506.429	5.248	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)/C=C/c1ccccc1	2521142	JMNMLZVUXIJYFW-QELFZVMNSA-N	569.639	5.187	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210401	LYYRPAMVILMUHQ-ROZPFKJRSA-N	529.017	6.845	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4335698	YIHLASCEZZWCMW-ONLVJPRYSA-N	588.660	6.954	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OCC)c1	102280474	ROPKIXCJYHZFGA-AWQADKOQSA-N	550.784	9.016	50	50	KKGA	
O[C@H](N/C(=C/c1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	102312418	HJOYCOVOZZRHPB-FBTNFYBUSA-N	521.020	6.913	50	50	KKGA	
c1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)[Si](c3ccccc3)(c3ccccc3)[Si](c3ccccc3)(c3ccccc3)O2)cc1	169817861	IVTYCABEHLIYQB-UHFFFAOYSA-N	761.190	5.230	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CC[C@@H]4CC[C@@H]5O[C@@H]5C4)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170157441	QTQGKCPAEXMQMZ-WIHFFGQZSA-N	941.679	9.314	50	50	KKGA	
N#CC1=C(N)N(c2sc3c(c2C#N)CCCC3)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1	2188773	VLHFAWVKMDIHJJ-JOCHJYFZSA-N	505.441	5.566	50	50	KKGA	
O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	2542549	UGCNUWUSNWGARY-RDRPBHBLSA-N	520.010	5.484	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1OCc1ccccc1)c1ccc(Cl)cc1	2542682	XQKJNZHXSBCLLT-QXUDOOCXSA-N	534.999	7.055	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cc(C(C)C)ccc2C)cc1	2544000	KDPQXYAEYKDGBW-WKULSOCRSA-N	539.426	5.638	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4230091	MXBRRNMDJANONX-HNSNBQBZSA-N	501.542	5.092	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4259191	CNACFXLKQVPEDN-JEPNHJGPSA-N	534.587	6.666	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)c(Cl)c2)=C(C#N)[C@@H]1c1ccc(Br)cc1	100541546	ZKDBHUTTXFQNQZ-QFIPXVFZSA-N	536.278	6.657	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)c(OC)c1	102280651	YEVITIMUHHUXPK-IWBSIUBASA-N	543.148	8.499	50	50	KKGA	
O=C(N/N=C/c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1)c1cc(Br)cc(Br)c1O	150347936	ZWUWISYQELMCGU-FABQOPTDSA-N	694.221	8.568	50	50	KKGA	
N#CC1=C(NC(=O)CSc2nc3c(c(=O)n2Cc2ccco2)C2(CCCCC2)Cc2ccccc2-3)c2ccccc2CC12CCCCC2	150404824	WJVFIMKHTRVPPV-UHFFFAOYSA-N	656.852	7.959	50	50	KKGA	
COc1ccc([C@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1COc1cccc(C(F)(F)F)c1	649358	XSDQNVBPDRIHCY-DHLKQENFSA-N	504.512	5.887	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1Cl	649368	AVVNPVXOMDUBOR-QHCPKHFHSA-N	543.845	6.141	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1	2530143	KZZUVJWUYWMGCM-CCVNUDIWSA-N	508.317	6.038	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccccc2C)cc1	2543114	XOAKMDVEYDHTRE-LQKURTRISA-N	525.399	5.295	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)cc1	2544295	YKLGYXCPJDSZIR-FDAWAROLSA-N	559.416	6.020	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc1	2544472	HTGGPMSTYSHVQS-LQKURTRISA-N	541.398	5.238	50	50	KKGA	
CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	2553286	DBRCUKKLNGSMOP-FJEPWZHXSA-N	536.009	5.053	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4326934	CWQODXKDIUQZTI-XAZZYMPDSA-N	554.817	6.416	50	50	KKGA	
CCC(C)(C)c1ccc(CC(=O)Nc2cccc(C(=O)[C@@H](Cl)C(=O)Nc3cc(Cl)ccc3Cl)c2)c(C(C)(C)CC)c1	4551943	KPQVWBFWZCEWFJ-GDLZYMKVSA-N	616.029	8.979	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	102282472	HOWNCACPZAHTHT-FADJLKOXSA-N	564.126	7.200	50	50	KKGA	
COCOC/C(C)=C/CCC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC2=CCC[C@@]3(C)[C@@H]2[C@H]3C1=O	169831288	HNRLZYBLWBRKJU-DSCBOXNDSA-N	532.838	7.415	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc([N+](=O)[O-])c(C)c1	673431	BHRRQOXIUCRGRU-LJAQVGFWSA-N	565.630	5.827	50	50	KKGA	
C=CCc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1O	2280413	GDUHYVKYPACNBD-WKULSOCRSA-N	538.460	5.918	50	50	KKGA	
N#CC(Sc1ccc2ccccc2c1)=C(Sc1ccc2ccccc2c1)Sc1ccc2ccccc2c1	3086298	URZKBUOSDVRAJM-UHFFFAOYSA-N	527.739	10.516	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3cccc([N+](=O)[O-])c3)C3=C2CCCC3=O)sc2c1CCCC2	3668419	UCXZQFXRGRSOPQ-JOCHJYFZSA-N	518.595	5.017	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1	4231984	SPRQABXPYBSAGL-ZCTHSVRISA-N	622.497	5.632	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4258605	HTXMPCCDXVMGFW-LLKOYHOCSA-N	595.497	6.798	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4283101	GMXCFRWPVPWOMA-VFLNYLIXSA-N	556.427	5.833	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4354159	KDFXTHFEKMFFBW-IZYHBKOJSA-N	619.501	7.393	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C(\C)c3cccc4ccccc34)nnc2-c2ccc(C)cc2)cc1	9272550	KMQQYVMPOGLWHM-NJZRLIGZSA-N	521.646	6.037	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1)c1ccccc1Cl	13942675	JJMJVHXYRUZEEJ-OGLMXYFKSA-N	510.450	6.182	50	50	KKGA	
CC1(C)[C@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)N/N=C/c1ccccc1	29492378	AAWFNXPVNXJKNX-SXFMDCDQSA-N	600.679	6.413	50	50	KKGA	
COc1cc(NC(=O)CSC2=C(C#N)[C@@H](c3ccco3)C(C(=O)Nc3ccccc3OC)=C(C)N2)c(OC)cc1Cl	59735362	UBMZHZLITDWJOF-MHZLTWQESA-N	595.077	5.665	50	50	KKGA	
Cc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c1	150351441	YBBZRQPHRGEXCZ-UDKZCEGXSA-N	705.359	6.389	50	50	KKGA	
Brc1cccc(-c2nnc(SSc3nnc(-c4cccc(Br)c4)n3-c3ccccc3)n2-c2ccccc2)c1	150500378	DDPUSGMFTKAFPW-UHFFFAOYSA-N	662.436	8.506	50	50	KKGA	
COc1ccc(CO[C@H](C[C@@H](C)C=O)C(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1	169835323	SGAOTTKUZVWKGN-MXBOTTGLSA-N	532.797	6.408	50	50	KKGA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C	254615191	YNWYOSBEGUAVTN-WUXZOIRNSA-N	525.524	5.719	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)C(=O)Nc1cccc(Cl)c1Cl	2391626	HPNJCZGQLKRLFQ-WKULSOCRSA-N	506.345	5.455	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)c1	2531623	MPRNXIMSYIIDAP-JZNDDVEWSA-N	560.242	5.657	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc(OC)c2)cc1	2542982	CYJLPUGJIBMZRJ-JVWAILMASA-N	511.372	5.230	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1	2543817	LUKMOTKSLLVEDL-KBVAKVRCSA-N	584.481	6.146	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209808	LVOJZFVYYCCHDN-WCMJOSRZSA-N	545.016	6.465	50	50	KKGA	
Cc1ccc(-c2nc(SCc3ccccc3)c([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c3nc4ccccc4n23)cc1	97950514	PDSFQLCUVWFBPL-UHFFFAOYSA-N	642.788	8.770	50	50	KKGA	
COc1ccc2nc(Cl)c(/C=C(\C#N)c3nc(-c4cc5c(ccc6ccccc65)oc4=O)cs3)cc2c1	100366180	IGXBVNAUCGSRBG-YBFXNURJSA-N	521.985	7.344	50	50	KKGA	
O=C(O)c1cccc2c1N[C@H](c1cccc(Br)c1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	245236948	XAXWAUYMIPGHTD-COWRSKPRSA-N	559.869	7.094	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cccc(Cl)c3Cl)cc2OC)cc1	2542808	YNGPVBGOWNKRCT-CCVNUDIWSA-N	517.365	5.149	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4293184	BDFMDNXBFJCNBD-CSBVJMGMSA-N	521.784	5.792	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccc(Cl)cc4)cc3OC(=O)c3ccc(Cl)cc3)cc2)cc1	4365759	PZKMCWACOMFXOE-LALXJTNGSA-N	653.518	8.083	50	50	KKGA	
C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@H]3[C@H]4CC[C@H]5C(Cl)(Cl)[C@@H](Cl)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O	252694678	ODWXWMUBXIPATR-XRKWCCOYSA-N	502.998	6.738	50	50	KKGA	biogenic
CC(=O)C1=C(C)NC(SCC(=O)c2ccc([N+](=O)[O-])cc2)=C(C#N)[C@@H]1c1ccc(Br)cc1	1199347	FRHZMXXIUJCWQQ-QFIPXVFZSA-N	512.385	5.258	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1OC	1896950	GMIJWOITGVIRBY-WKULSOCRSA-N	556.475	5.891	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2519893	VCVRVKBLIKRSHF-BKWZTHLVSA-N	528.992	6.152	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4260390	PGOJINYZZSWNQR-JNIZBEHLSA-N	573.443	6.165	50	50	KKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4355221	JSWMFZRWKLHMGH-YEVVNVGGSA-N	507.373	6.283	50	50	KKGA	
Cc1ccccc1NC(=O)[C@@H]1[C@@H](c2ccccc2I)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N[C@]1(C)O	197227144	VGFWJBMPRZJZRL-QXTIUPHPSA-N	717.427	6.119	50	50	KKGA	
CC(C)(C)c1cc(/C=N/NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc(C(C)(C)C)c1O	1893688	AFSMDSWQRKZHHC-XODNFHPESA-N	563.214	7.027	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CC(C)(C)C3)cc1CSc1ccccn1	2089708	SDJUJKXGVFUDMQ-LJAQVGFWSA-N	581.698	6.540	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)cc1	2543332	PJIDMPBZIYNQFM-FDAWAROLSA-N	574.431	5.699	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)cc2)cc1	4261344	IDLWSWQQZNZGFJ-FDAWAROLSA-N	561.432	6.139	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc4ccccc4c3)cc2OC)cc1	4282534	BPQQAXBWFFTZNW-OQBLXMOZSA-N	540.616	6.164	50	50	KKGA	
COc1ccc(CO[C@H]2C(=O)[C@H](C)[C@@H]([C@](O)(COC(C)C)[C@H](OCc3ccc(OC)cc3)[C@H](C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O)CC[C@H]2C3(C)C)cc1	257359091	YKGCDWVRMQREAQ-IGVLSZKESA-N	787.120	7.494	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(Br)cc2)c1	2531402	KZLFAGWDBCVNLH-MUFRIFMGSA-N	517.379	5.659	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1cccc(Br)c1	4232166	AQYGFUAHJNFTAX-FDAWAROLSA-N	622.497	5.550	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(OCC)cc3)cc2)cc1	4282782	IKPHXPKWSMZEFW-FADJLKOXSA-N	608.651	5.434	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1	4327327	RDLIXYOFNGYYJW-HPNXWYHWSA-N	606.679	5.609	50	50	KKGA	
Cl[P+]1(Cl)n2c3ccc2C(c2ccccc2)=C2C=CC(=N2)C(c2ccccc2)=c2ccc(n21)=C(c1ccccc1)C1=NC(=C3c2ccccc2)C=C1	97943297	MXOOCJJKOAEUOR-UHFFFAOYSA-N	714.616	9.807	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	150615683	FYCMVOBTXPRMKX-ALQBTCKLSA-N	624.147	7.264	50	50	KKGA	
C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C/c1cc(I)c(OCc2cccc3ccccc23)c(I)c1	245226957	UBFQSUQSNPWBKX-QGEIPVAYSA-N	664.325	6.904	50	50	KKGA	
C[C@]12CCN(C(=O)c3cc(S(=O)(=O)N(Cc4ccccc4)c4ccccc4Cl)ccc3Cl)C[C@H]1[C@H]2Br	2325845913	ULBSYLFFNHKYGI-BBVXACFBSA-N	608.385	6.634	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(F)(F)F)n2-c2ccc(C)cc2)cc1	1819868	RRAOEUHXKQEESX-FJEPWZHXSA-N	525.556	5.513	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2531366	NNPANJLHLXLRPK-IPBVOBEMSA-N	555.201	5.617	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCCC)cc3)cc2)cc1	4259940	ORPRUNSRBJXCQN-NJZRLIGZSA-N	518.610	5.793	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4282718	CKXTZACDLMWLSO-FVNKYMLISA-N	585.473	7.781	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4283579	KZNJVVACRJZHJE-PUIHGENOSA-N	535.811	6.182	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc4ccccc4c3)cc2OC)cc1	4335726	VSZXGZNAKDHLRR-LQCVWJHPSA-N	512.562	5.384	50	50	KKGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OCC)c2)cc1	4347098	QAPPGNFXVSAPIR-WKULSOCRSA-N	544.391	5.099	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)cc1CN1CCOCC1	38151006	ABHCIGLTCWZVCH-FMFFXOCNSA-N	538.648	5.294	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1	102272780	VIRDPRVXRSYVBP-HNSNBQBZSA-N	578.537	6.708	50	50	KKGA	
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	104208551	RMZKWMMLXNAHKO-FEZSWGLMSA-O	607.026	6.452	50	50	KKGA	
C[C@H](O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1	169830906	KEJAHGMRGCZKJW-IZBOUPIGSA-N	532.987	7.453	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@@H](Br)[C@H](Br)CCCCCCCC	218314219	OAGDAHUBVHYLPE-ACUYYCNJSA-O	920.907	12.771	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(C(C)C)cc2)cc1	2531521	ZSSJSCPGYSLHOI-MUFRIFMGSA-N	539.426	5.720	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542775	BGTVJUKOWRSKLG-KKMKTNMSSA-N	565.207	5.073	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4210802	LCXWMFQTTSKRNO-PSHRDLNQSA-N	547.847	6.998	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1cc(OCc2ccccc2)ccc1Br	4210930	VAUVTCQEKKKTBB-VFLNYLIXSA-N	556.869	5.776	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232249	GMAHBCFMDPACNO-KEIPNQJHSA-N	614.127	6.546	50	50	KKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1	4259986	RINDQJFJBPWBPM-UHVUXAPKSA-N	521.411	5.720	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)cc1	4366229	WUYKCHBZMMXKIP-OGLMXYFKSA-N	556.400	5.382	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	102317583	RDBNEGSIGWFVTO-XOUCVQQTSA-N	580.262	6.291	50	50	KKGA	
O=C(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150340118	VOAMXAGBQIGIEI-JPRCOVQVSA-N	996.120	10.868	50	50	KKGA	
CCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)N2C(C)(C)CC(=NNC(=O)COc3cc(C)ccc3C(C)C)CC2(C)C)cc1	150347317	OVYPHYCWKQALTO-UHFFFAOYSA-N	726.081	10.481	50	50	KKGA	
COc1cc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc(Br)c1OC(=O)c1cccc2ccccc12	150477871	CMXWDGFYVJKYFF-WOJGMQOQSA-N	651.267	7.046	50	50	KKGA	
N=C(S/C=C(/N[C@H](O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1	169715627	AHBHFVYIMXYFMR-CXFVVIRISA-N	636.781	8.566	50	50	KKGA	
Cc1ccc(P(=Nc2ccc(N=P(c3ccc(C)cc3)(c3ccc(C)cc3)c3ccc(C)cc3)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	221236108	BGJWJTLJTUQIEJ-UHFFFAOYSA-N	712.858	11.156	50	50	KKGA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)C[C@H](c2ccc(OCCCC)cc2)[C@@H]2C(=O)OC(=O)[C@@H]32)cc1	229742048	JYGVBDUPDUESNF-OAXWOUEISA-N	516.634	6.291	50	50	KKGA	biogenic
O=[N+]([O-])c1ccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3[C@H](Cl)[C@H](Sc4ccccc4[N+](=O)[O-])C[C@@H]23)cc1	239073266	GUTBZWPDHFRXQM-YZHHGWOFSA-N	532.021	7.695	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)C[C@@H](C)Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	253506171	XROACRVMHWKIOK-QEWJWLMASA-N	651.008	9.928	50	50	KKGA	
CC1(C)CC[C@]2(CI)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	675050777	XOUNJEHYKHFMGI-OSQDELBUSA-N	552.625	8.584	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)[C@@H]1c1ccccc1Cl	1229608	ADSJCFXNVDIEON-QFIPXVFZSA-N	501.833	6.004	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/C(Br)=C/c3ccccc3)n2-c2ccc(C)cc2)cc1	1756053	BLZHVACRXGVHPL-ODCACWBFSA-N	546.494	6.181	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3-c3ccc(C)cc3)ccc21	1896900	KKLIOZOMXNRJDU-QXUDOOCXSA-N	574.710	6.622	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc(Br)ccc2OCc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1	2506268	GMSIUWBMOSRBSD-VTNSRFBWSA-N	593.861	6.673	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)c1	4286997	QFQMBCQMOSXZFK-RMHLZVGTSA-N	502.570	6.438	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(OC)cc1	4335683	UKRGFXWXAPQJFV-UZWMFBFFSA-N	524.573	5.656	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	102301496	CHYYNOYMJKDXSS-VFCFBJKWSA-N	501.465	7.039	50	50	KKGA	
CCOC(=O)/C(NC(=O)c1ccccc1)=C(/c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102311081	SPOJYULNZJEKPP-JEIPZWNWSA-O	556.622	6.342	50	50	KKGA	
O=C(CCCCCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12)N/N=C/c1c(O)ccc2ccccc12	102313997	OQWDSDKMVLLJOX-WXGDAXOSSA-N	538.648	6.125	50	50	KKGA	
Cc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(Sc3sc(-c4ccc(C)cc4)nc3[P+](c3ccccc3)(c3ccccc3)c3ccccc3)o2)cc1	169712610	RKMFGPDFMUKBPZ-UHFFFAOYSA-N	887.063	11.472	50	50	KKGA	
CC(C)[Si](OC[C@H]1OC=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C	169833962	FTDYJXCMSYUISJ-MPFGFTFXSA-N	573.096	10.042	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](I)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C	257349868	RYGBTBAZCTXERG-LJSWJGITSA-N	514.576	7.882	50	50	KKGA	
O=S(=O)(Sc1ccc(Cl)cc1I)c1ccc(Cl)cc1I	334163197	WJVYJCQPMXMQRY-UHFFFAOYSA-N	571.026	5.684	50	50	KKGA	
COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)ccc32)cc1	1857798724	HVYIGBPSJMXBDD-JOCHJYFZSA-N	565.818	5.419	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)c2cccc(Br)c2)N1	786542	RRNSSXVSDIPARL-DEOSSOPVSA-N	534.435	5.993	50	50	KKGA	
COC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccc(F)cc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCCC2	2188836	IDKMZJISBFTJQP-HSZRJFAPSA-N	519.642	5.884	50	50	KKGA	
O=C(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccc(OCc2ccccc2)cc1	2520106	LITKUKGYNWCCPX-QXUDOOCXSA-N	504.561	6.901	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)c1	2531935	DGBCLZMMFQKBDR-WCMJOSRZSA-N	544.405	5.010	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1	2542528	HFNIUKWGTOKYIZ-KKMKTNMSSA-N	549.208	5.372	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)cc1COc1ccc2ccccc2c1	2754529	DNVDTVXSXIVULD-YTTGMZPUSA-N	595.621	7.751	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1sc2ccccc2c1Cl	4210653	YDDUQVLGQNWYSL-CCVNUDIWSA-N	508.983	5.620	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1sc2ccccc2c1Cl	4210972	PNQKSDBSBLOARE-LYIFJOSZSA-N	553.980	5.608	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1I)c1ccccc1	4260596	GDOWWYMLUYWRRU-JVWAILMASA-N	520.326	5.428	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(C(C)C)cc3)cc2OC)cc1	4261257	NEUJJIZPQBFQCD-ZCTHSVRISA-N	518.610	5.746	50	50	KKGA	
Cc1c(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)c(=O)n(-c2ccccc2)n1C	29492885	IQAQXJDCGVFQRR-SGWCAAJKSA-N	624.676	6.601	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3c[nH]c4ccccc34)n2-c2ccccc2)cc1	1819455	AMCLUPNUYWTDLX-FDAWAROLSA-N	508.651	5.956	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3c(F)cccc3Cl)n2-c2ccccc2)cc1	2331978	URURNZGSXBHFDM-OKCVXOCRSA-N	522.049	6.267	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2c(F)cccc2Cl)nnc1-c1ccc(Br)cc1	2385193	HKMBAEROWJLYOK-KIBLKLHPSA-N	522.831	5.319	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)c(OC)c1	2543036	FKJSTLSLRFKANV-KCSSXMTESA-N	528.992	5.979	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1	4282905	FCRVLQYZAXLXBP-ATZGPIRCSA-N	633.886	5.971	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4303385	XOLJXFSOCUPBTB-YEVVNVGGSA-N	507.373	6.283	50	50	KKGA	
COc1ccc(/C=N\NC(=O)[C@@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)cc1COc1ccc([N+](=O)[O-])c(C)c1	32573551	SZZBJQZWLYDWBU-SCXNTYLCSA-N	515.610	6.042	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	102283556	PUROJWAIVKRGSJ-STKMKYKTSA-N	586.571	6.936	50	50	KKGA	
O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)c1ccc(-c2ccccc2)cc1	150663132	PETLOKXHNUUKMQ-LGJOHJSGSA-N	637.324	5.676	50	50	KKGA	
CCCCCCCOC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	169617051	QBPLFEYVFBVKKU-RDGPPVDQSA-N	529.269	5.240	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2Br)cc1	2531303	BDIRPPRQBYZOMW-LQKURTRISA-N	503.352	5.594	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1	2544062	AZOWFELDBBPGLO-OGLMXYFKSA-N	525.399	5.620	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4258909	HXWIRHGLQQGWKR-PXGAOIJESA-N	550.236	6.283	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4292397	WMVPIWQELPQCEK-ZBNAGYFTSA-N	522.988	6.783	50	50	KKGA	
N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2s1	100893549	ZJNWYSMKVPSJFF-RELWKKBWSA-N	553.669	5.234	50	50	KKGA	
O=C(O)c1ccc(COc2c(I)cc(/C=N/NC(=O)C(O)(c3ccccc3)c3ccccc3)cc2I)cc1	150345216	ZPKSZYJLPZGVGY-VTNSRFBWSA-N	732.312	5.559	50	50	KKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@@H]([C@H]4C[C@H]3[C@@H](I)[C@H]4I)[C@@]1(Cl)C2(Cl)Cl	150381486	LVKHCJHBNOEDKQ-SPJPLABQSA-N	618.722	6.321	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)n2-c2ccc(C)cc2)cc1	1872856	ZSMJKRXAAHBVAD-FMFFXOCNSA-N	563.683	6.073	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nnc(SCc4ccccc4)s3)ccc21	2193951	NARGIOFWVXIBOU-JFLMPSFJSA-N	517.705	6.201	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Br)cc2)cc1OC	2552968	FCXUYLFCGJGNSF-LGJNPRDNSA-N	562.214	5.212	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Br)ccc1OC(=O)c1ccccc1	2840965	YHRQSBLFBOPPRM-AFMDSPMNSA-N	541.401	5.877	50	50	KKGA	
COc1ccc(OC)c(-c2cc(C(=O)NNC(=S)Nc3ccc(Br)cc3)c3ccccc3n2)c1	2852620	HQAZEFVKRJQDHH-UHFFFAOYSA-N	537.439	5.313	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4232198	IAGZFMDUALHOKW-KCSSXMTESA-N	612.491	6.176	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)ccc1OC(=O)c1ccccc1Cl	150350160	XPDPXBNANPEVCG-XKJRVUDJSA-N	689.582	6.775	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1F	1114550	QRMCZOXSJAOFSZ-AREMUKBSSA-N	586.611	5.482	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc1	2542887	MWOLWRZMEDEFDE-XODNFHPESA-N	579.234	5.463	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)cc2)c(C(C)C)cc1Br	4210537	ZRHPYZDNKUWBBK-MPCFOGDWSA-N	535.438	6.029	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCCC)cc2)cc1	4302797	UPLIOUJXFPELRU-ZCTHSVRISA-N	583.479	6.165	50	50	KKGA	
Cc1ccccc1NC(=O)[C@@H]1[C@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N[C@]1(C)O	101171881	CPEBAGRSKQNSTI-NLJOTIRTSA-N	597.560	5.576	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	102309770	DQQVGNAAXLOYNN-DQKNBXDWSA-N	555.055	7.359	50	50	KKGA	
Cc1ccc(C(=O)N/C(C(=O)Nc2ccccc2)=C(/Cl)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	102310700	ILGITCBKJBQQLF-KARKAFJISA-O	576.056	6.766	50	50	KKGA	
O=C(N/N=C/c1cc(I)cc(I)c1O)c1cc(-c2ccccc2)nc2ccccc12	150383709	RFMDYQYSYQLAHC-LGJNPRDNSA-N	619.200	5.581	50	50	KKGA	
COCO[C@H]1C(=O)C[C@H](C)[C@@H]([C@]2(OCc3ccccc3)CO[C@@H]2CCO[Si](C)(C)C(C)(C)C)/C=C2\CC[C@H]1C2(C)C	169835024	SDMSCSIASDTNRN-CWZKIZNMSA-N	586.886	7.330	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3c(OC(=O)c4ccccc4Cl)ccc4ccccc34)cc2)cc1	2543335	XYQRTMYFAZHLHI-JEPNHJGPSA-N	549.026	7.364	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1cc(Br)ccc1OCc1ccccc1	4329590	VZNDRYAHAQSKEY-KVSWJAHQSA-N	535.225	5.215	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	4372793	QUUQHPSTSSGJPE-LQKURTRISA-N	550.352	5.193	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc3ccccc3c2)=C(C#N)[C@H]1c1ccc(Br)cc1	16676367	IQRURASRQLJSKG-AREMUKBSSA-N	517.448	6.503	50	50	KKGA	
COc1c(I)cc(I)cc1/C=N/NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1	150351822	GSHMACNVFJYUPO-UVHMKAGCSA-N	648.323	6.147	50	50	KKGA	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[Si](C)(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O[Si](C)(C)C)[C@](C)(OC)C[C@@H](C)/C(=N\OC(C)(C)OC)[C@H](C)[C@@H](O)[C@]1(C)O	169745978	SGGANCFJEHZNCI-XEGNVXPOSA-N	979.452	7.344	50	50	KKGA	
CC1(C)/C2=C/C[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]3(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CC2	169833421	ZKKCZVGGGVUXBT-QXDSHTBMSA-N	506.964	9.730	50	50	KKGA	
CC(C)[Si](OC/C=C(\CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)(C(C)C)C(C)C	169833817	GDOOKMXAJRUDKI-WDHDTTLWSA-N	765.354	12.424	50	50	KKGA	
CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2	229903073	WZBLEGNQVBQJFL-GSQIWVKLSA-N	581.094	7.024	50	50	KKGA	
Cc1c(/C=C(/C#N)c2nc3ccccc3s2)c(/C=C(/C#N)c2nc3ccccc3s2)c(C)n1CC(C)C	685944513	TXQLKPSKEWQSJE-JZTLMNBPSA-N	519.699	8.109	50	50	KKGA	
COC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3cccc([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2	2188846	SFDOKIZOXIWNTF-JOCHJYFZSA-N	532.622	5.263	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2Br)c1	2531642	PWEQQMUSXFAQEU-DHRITJCHSA-N	516.189	5.503	50	50	KKGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)c1	4230128	XMFZMUQOTNUYDE-FABQOPTDSA-N	611.079	6.423	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4282919	SEODTTWNYUVVIQ-ATZGPIRCSA-N	557.419	7.003	50	50	KKGA	
N#CC1=C(N)N(c2sc3c(c2C#N)C2CCN3CC2)C2=C(C(=O)CCC2)[C@H]1c1c(F)cccc1Cl	12428374	AWDPRPCUVMGJBZ-OAQYLSRUSA-N	506.006	5.414	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)c2ccc(C)cc2)N1	19805651	JCOOPYILJCPFLD-HHHXNRCGSA-N	514.050	6.599	50	50	KKGA	
O=C(N/C(=C\Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	100713621	LTKWQJFMVROUKY-WGPBWIAQSA-O	551.071	7.655	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	102283419	UYJIPTYYCRPZTF-GZZLJNBRSA-N	592.018	9.253	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1	102288081	XMICSITWONCBES-ROMHNNFLSA-N	550.784	8.934	50	50	KKGA	
C[C@@H]([C]1[CH][CH][CH][C]1c1ccccc1P(C1CCCCC1)C1CCCCC1)P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	169731016	HKEYNFZOPYMXDW-VWLOTQADSA-N	821.687	13.179	50	50	KKGA	
CC1=CC(C(F)(F)F)(C(F)(F)F)C(C#N)=C(N)N1c1ccc2c(c1)OC(N)=C(C#N)C2(C(F)(F)F)C(F)(F)F	221273627	KNIUBUBTQBITGX-UHFFFAOYSA-N	577.329	5.664	50	50	KKGA	
C=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)NN=Cc1ccccc1OCc1ccccc1	245240900	UYPWDSVTMJIPKH-OAQYLSRUSA-N	561.111	5.940	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/C(Cl)=C/c3ccccc3)n2-c2ccccc2)cc1OC	1811741	XHHAOLIMHNWIDC-QBONLSJUSA-N	534.041	5.426	50	50	KKGA	
O=P(Cc1cc(Br)cc(Br)c1OCCO)(c1ccccc1)c1ccccc1	2089047	MPFRNZFZPCYDHR-UHFFFAOYSA-N	510.162	5.097	50	50	KKGA	
CSc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1	2213757	KMQHOXWGNITCRH-CVKSISIWSA-N	538.496	5.661	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2)ccc1OCc1ccc(Cl)cc1	2531230	MFBGRAVDXRTQPS-FDAWAROLSA-N	500.982	6.271	50	50	KKGA	
O=C(N/N=C/c1c(OCc2cccc(Br)c2)ccc2ccccc12)C(=O)Nc1nnc(-c2ccccc2)s1	4209497	CIQVOBFZOBSKLF-OKCVXOCRSA-N	586.471	5.789	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)cc1	4258613	WXGPZXUKNNEEAT-AJBULDERSA-N	522.561	5.219	50	50	KKGA	
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1	4360562	ZJIYBHFMKLJFKE-BIZUNTBRSA-N	508.574	5.704	50	50	KKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1	9432065	KVVSJGVOBFRYBD-RUMWWMSVSA-N	504.615	5.685	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCC)cc1	102275021	PNGYGHRZDYUPPZ-QNKGDIEWSA-N	602.570	6.554	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1	102281463	MEGZREGXOFXEAN-JGRMKTMXSA-N	617.625	8.617	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Cc2ccccc2)C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)c([N+](=O)[O-])c2)cc1[N+](=O)[O-])c1cccc2ccccc12	150347483	ALSJJVIEYZXEAS-KKSZLVDWSA-N	828.794	7.707	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)ccc1OC(=O)c1ccc(Cl)cc1	150611684	YZGFXWNUUBWSAM-FFVIWPAXSA-N	761.659	7.780	50	50	KKGA	
C=CC[C@@H](CC(=O)C[C@@H](O)C[C@H](C[C@H](COCOCC[Si](C)(C)C)OCOCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccc(OC)cc1	169834429	FJOYJJGRODYWPD-ZNDGTSRCSA-N	885.300	9.481	50	50	KKGA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(SSc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1	239174268	PQVKBTXLXZNAQN-BJUYOFJASA-N	540.666	5.109	50	50	KKGA	
CCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Br)cc4)ccc32)cc1OC	1775976636	ODQZXLPPWWHKSI-VWLOTQADSA-N	535.394	5.684	50	50	KKGA	
CCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4Cl)ccc32)cc1OC	1857798740	SMNUIFNGJMFVGG-RUZDIDTESA-N	561.443	5.777	50	50	KKGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c1	2520429	JHKYFFAVNUUWTC-KCSSXMTESA-N	599.441	5.318	50	50	KKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2544400	FKVCDCPKXYBUPM-MUFRIFMGSA-N	521.798	6.168	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2584682	COTCOUAKJSOBNJ-XODNFHPESA-N	533.364	5.011	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)cc2OCC)cc1	4365710	CVIPAILUEFUHQT-QXUDOOCXSA-N	573.045	6.700	50	50	KKGA	
CCOc1cccc(-c2cc(C(=O)NNC(=S)Nc3ccccc3C(F)(F)F)c3ccccc3n2)c1	13325324	YYYMIVIOILEIFX-UHFFFAOYSA-N	510.541	5.951	50	50	KKGA	
N#C/C(=C\c1cn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1)C(=O)NCCc1ccccc1	13736996	UGSAYTYRAXRXBM-CJLVFECKSA-N	501.417	6.171	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1CSc1nc(C(F)F)cc(C)c1C#N	20353187	UMYTYIAJINQVBL-XKJRVUDJSA-N	500.958	5.918	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)cc(OC)c1OC	150349338	HSFZTFLOKHKUHG-SLRZEBNHSA-N	743.430	6.439	50	50	KKGA	
O=C(CN1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccccc1)N/N=C/c1cccc([N+](=O)[O-])c1	150447509	PIFQLAOJISLNPA-IQZQLMGCSA-N	649.505	6.167	50	50	KKGA	
COCCOCO[C@@H]1[C@H]2CC[C@@](/C=C\OCC[Si](C)(C)C)(C2(C)C)[C@]1(O)/C=C\[C@@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1	169837407	ZYCADIYCJOVAOT-AQCADSAPSA-N	977.438	11.381	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)cc3Cl)n2-c2ccccc2)cc(OC)c1OC	1739311	FFFCVAQHUXQTIR-IPPBACCNSA-N	572.474	5.509	50	50	KKGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	2544354	PSAFYBXMWUHYAM-RDRPBHBLSA-N	520.010	5.484	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2OCC)cc1	4327097	PBYNAGBZCCTFFL-NZEOBHLKSA-N	545.419	5.928	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OCC)c2)sc2c1CC[C@H](C)C2	4327152	UAIQSHOWNKAWME-NDEHRDRXSA-N	612.104	5.410	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(CC)cc2)cc1	4354340	NUPBHUIANDRJGG-STBIYBPSSA-N	539.426	5.549	50	50	KKGA	
COCc1cc(C)nc2sc(C(=O)N/N=C/c3c(C[C@@H]4CC(c5ccc(F)cc5)=NO4)c(OC)c4c(c3OC)OCO4)c(-n3cccc3)c12	150411774	ZLDYBBVKRIIMGT-MUIKSXPSSA-N	685.734	5.926	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Br)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	253531104	RHVUWCOPIAXOFJ-BBQGCKDJSA-N	565.746	10.076	50	50	KKGA	biogenic
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](Br)C(=O)[C@]12C	257357152	MHOABUMAFPMXIQ-XPWURMCNSA-N	525.524	5.719	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1	2531827	MGXYJPJTJIYCJE-UZMMJWQXSA-N	516.981	6.029	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2565243	YBMJIZFFPKQRPV-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4210296	PSUGZMGWAXBEEW-PJAVDKHJSA-N	523.954	5.600	50	50	KKGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)c1	4259455	WTGFPVOBAISAQA-JEPNHJGPSA-N	543.627	5.307	50	50	KKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1	4287540	LAOBCYHHOPCLTO-FMFFXOCNSA-N	536.584	5.778	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)cc1OC	4528089	XVZUIFYJAUHEIX-MZJWZYIUSA-N	653.258	5.561	50	50	KKGA	
N#C/C(=C\c1cn(Cc2ccccc2Cl)c2ccccc12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl	20495177	PSBYARFHUXYVRW-GZTJUZNOSA-N	514.334	7.561	50	50	KKGA	
CC1(C)O[C@H]([C@@](O)(CO[Si](C)(C)C(C)(C)C)/C(=C/CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)[C@@H](COCc2ccccc2)O1	169834212	OFAMITABXAPFJQ-KFUIYLLASA-N	711.218	9.446	50	50	KKGA	
N#C/C(=C1\N[C@](c2ccccc2)(C(F)(F)F)[C@@H](C(=O)c2ccc(Br)s2)S1)c1ccccn1	229742663	ASDUWEGXRQTMRO-SALZSFKESA-N	536.398	6.143	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/C(Cl)=C/c3ccccc3)n2-c2ccc(Cl)cc2)cc1	2322203	QWUIXLXFSKQKBS-ZGBFTUMVSA-N	538.460	6.070	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Oc4ccccc4)c3)n2-c2ccccc2)cc1	2349163	HIEMNATYAPNUJJ-AJBULDERSA-N	535.629	5.978	50	50	KKGA	
CCOc1ccc(Br)cc1C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	2506326	UCFAFDBBBZPTEL-MZJWZYIUSA-N	531.790	5.493	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1cccc(Br)c1	2521186	HVXBEWIVMLEXSM-UGGDBLJYSA-N	547.405	5.748	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1	4282077	DHGREXDWLLMSEQ-JBCPZZPVSA-N	550.236	6.201	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1	4330261	ISQAWMZXNKWXSU-RUMWWMSVSA-N	522.557	5.678	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	4372838	PIYRWUZDUCDJQV-UXHLAJHPSA-N	576.390	5.707	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1ccccc1C(F)(F)F	13239662	ZDKUNXMZPFZJFB-VFLNYLIXSA-N	502.949	5.999	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(-c4ccccc4)cc3)n2-c2ccc(Cl)cc2)cc1	100851922	FFGSMHYWAQEDLH-QNKGDIEWSA-N	568.102	6.896	50	50	KKGA	
CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2	103233626	RZRQJICXYQPEQJ-YKEYHJQHSA-N	518.742	6.342	50	50	KKGA	
CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1	150409663	GOOXWDXAIGMCNQ-SWYAUKJLSA-N	635.935	6.853	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C	253502225	AFNDTSIACJAGSO-DKPGRZEGSA-N	551.768	9.808	50	50	KKGA	
COc1ccc(OC)c(P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1c(N(C)C)cccc1N(C)C	725420387	RXBSKAKCDMMHNB-UHFFFAOYSA-N	756.568	9.336	50	50	KKGA	
O=C(CCCCCCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccccc1)N/N=C/c1ccccc1OC(=O)c1ccccc1	4527886	SBKYCAJQDLRUKP-FGGILOIWSA-N	632.717	6.456	50	50	KKGA	
N#C/C(=C(/NC(=O)c1ccccc1)SCC(=O)Nc1ccc(Br)cc1)[C@H](CC(=O)c1ccccc1)c1ccccc1Cl	150453290	WOVLNLWGPSNBIS-OYLURJPMSA-N	659.005	7.996	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCCCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)ccc1OC(=O)c1ccc(Cl)cc1	150620660	MTRIFPHHCKRHOW-WAJJMWJGSA-N	747.632	7.390	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)C[C@@]1(O)CC[C@H]1CC(=O)O[C@H]1[C@@H]2OCOCC[Si](C)(C)C	169834296	RCSFCNKNJCBTKC-ROOJBOSISA-N	514.852	5.721	50	50	KKGA	
CC[C@H](O)CCC/C=C(C)/C(=C1/C[C@@H]2[C@@H](C=C[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]23)[C@@H]1CCO)c1ccccc1	169834349	WEHCFZDRBJOYMA-NRSZISGUSA-N	564.927	8.949	50	50	KKGA	
CC[C@H](O)CCC[C@@H](C[C@H](O)[C@@H]1C[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C=C[C@H]2[C@@H]1CCOCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C	169834353	SWHKLTHDFAWNGZ-PYZRLNCESA-N	745.247	10.539	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)s3)n2-c2ccccc2)cc1OC	1898461	FXTVPZGMRRTCQO-DHRITJCHSA-N	558.483	5.018	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2530626	YQDKWZXDAOJISM-RPPGKUMJSA-N	566.633	5.613	50	50	KKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1	2544033	NTHHHVASKNERIC-CCVNUDIWSA-N	529.818	5.974	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cccc(Br)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	3095172	SEOYZKOUTJJCPM-UVHMKAGCSA-N	543.826	6.309	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4282441	DBMREXTVTDJUBG-HWDKICEFSA-N	536.209	5.893	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2)cc1	4335732	RERDDJWGQIIARN-TXMABLNQSA-N	570.396	5.283	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2C(F)(F)F)=C(C#N)[C@@H]1c1ccc(Cl)cc1	12250193	SHFLPEHCHMHCFT-QFIPXVFZSA-N	505.949	6.016	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1cccc(C)c1	102282062	HVQRGQMIIJPDIT-PPOKSSTKSA-N	600.598	7.244	50	50	KKGA	
O=C(Nc1ccccc1)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1	196277628	AAYSIAJWYYFANM-QGRQJHSQSA-N	572.629	6.927	50	50	KKGA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\NC(=O)c5ccncc5)CC[C@@]43C)[C@H]1CC/C2=N/NC(=O)c1ccncc1	252695445	ZYEHQFGKBKGWDM-IERRKAIZSA-N	524.669	5.311	50	50	KKGA	biogenic
CCOc1ccc(Br)cc1C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)cc1	2506319	HPWXZTHIIYWFFD-MZJWZYIUSA-N	576.241	5.602	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4258685	ZEQADEHJLJIOLP-SCRPCDJLSA-N	535.438	6.029	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2OCC)cc1	4287121	QWPACQXKRILWDW-UNIYSIPVSA-N	525.001	5.664	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C(\C)c3ccc(Br)cc3)nnc2-c2ccccc2)cc1	100843500	KFZYXLNXWYKKSH-MTDXEUNCSA-N	550.482	5.728	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(OC)cc2)c1	102285384	GEKCPIBKKQULIT-WGPBWIAQSA-N	508.703	7.846	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)cc(OC)c1OC	150353384	QLPMGDWWRPPFHZ-VNTWQREPSA-N	858.954	7.273	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc4ccccc34)n2-c2ccc(OC)cc2)cc1	1855077	DCDOHYTYBYQAEC-UXHLAJHPSA-N	523.618	5.347	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccccc2Cl)cc1	2542825	RKXWGHLFDLROTO-OCSSWDANSA-N	502.954	5.640	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2cccc(Cl)c2Cl)ccc1OCc1ccc(Cl)cc1	2544432	QBEPZLXUXQNDFT-XODNFHPESA-N	507.801	6.154	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc3ccccc3o2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210162	SHESLZSWHDJGIO-CCVNUDIWSA-N	504.951	6.293	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cccc(OC(=O)c4sc5ccccc5c4Cl)c3)cc2)cc1	4231851	MJLLVUCINSILOS-KCSSXMTESA-N	604.109	6.647	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/c1ccc(F)cc1	4528034	ZXHTZBJXXBJQAC-LGJNPRDNSA-N	611.196	5.683	50	50	KKGA	
c1ccc(P(c2ccccc2)c2ccc3c(c2-c2c(P(c4ccccc4)c4ccccc4)ccc4c2CCCC4)CCCC3)cc1	100032661	ANSOKCGDSQQISA-UHFFFAOYSA-N	630.752	8.628	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1cc(Br)ccc1F	100611965	YQPHAHZSOXEDPW-UVHMKAGCSA-N	544.837	5.732	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(C)cc2)ccc2ccccc12	102280407	XVCBBBKOFCQTKV-KJFHWCLQSA-N	542.764	9.299	50	50	KKGA	
CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1c(C[C@@H](Br)CBr)cc2c(C)cc(=O)oc2c1C	150578071	UZXYTNAFPQAFFR-MYRUOYEDSA-N	657.421	5.718	50	50	KKGA	
CC(=C(CCOC(=O)c1ccccc1)SSC(CCOC(=O)c1ccccc1)=C(C)N(C=O)Cc1cnc(C)[nH]c1=N)N(C=O)Cc1cnc(C)[nH]c1=N	1857524334	IWXAZSAGYJHXPX-UHFFFAOYSA-N	770.938	5.664	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cc(C(C)C)ccc2C)ccc1OC(=O)c1cccc(Br)c1	2521174	AOEMOVPVSCLPHI-WKULSOCRSA-N	539.426	5.638	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)c1ccc(Br)cc1	2553005	GHEWRFPXMYIFCI-ZMOGYAJESA-N	502.162	5.195	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1	4258534	LURWVDKRMAMQEH-JZNDDVEWSA-N	515.791	5.548	50	50	KKGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)sc2c1CCCC2	4260744	WLVRDEKRKYCJIC-KPGMTVGESA-N	526.593	5.459	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccccc4)cc3)cc2OC)cc1	4327425	YINJSCNJUOJYCJ-UZWMFBFFSA-N	524.573	5.656	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)[C@H]1c1ccccc1Cl	8424359	VIQFLTCPGKAGHE-JOCHJYFZSA-N	516.848	5.759	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)c(OC)c1	102280637	FGNZCQAIFWNZTQ-FJEPWZHXSA-N	543.403	5.487	50	50	KKGA	
O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2	103688209	DJCKLSMZHDXGHG-UHFFFAOYSA-N	516.580	7.670	50	50	KKGA	
CC1(C)OB(c2cccc(CP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)c2)OC1(C)C	169974984	DSUAINFNUMVRLB-UHFFFAOYSA-N	559.293	6.326	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccccc2[N+](=O)[O-])N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	245255677	KOZWNBZAALILEZ-WRALFONMSA-N	623.034	5.854	50	50	KKGA	
Cc1nn(-c2ccccc2)c(Cl)c1[C@H]1C(C#N)=C(N)N(c2ccccc2C(F)(F)F)C2=C1C(=O)CCC2	647948	DDCLNANMVKBINQ-HSZRJFAPSA-N	523.946	6.158	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(OCc2ccccc2)cc1	1879267	YAAPWUUPJFNRTA-BIZUNTBRSA-N	554.075	6.409	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cc(C(F)(F)F)ccc1Cl)C(N)=C(C#N)[C@@H]2c1ccccc1Cl	2090812	VBCVJANPSQKMRL-NRFANRHFSA-N	506.355	6.953	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1Br	2351767	UKSLBPSRNPSWLM-RWPZCVJISA-N	550.482	5.565	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C2CCCCC2)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	2531345	HIEPBEADESBKOQ-KBVAKVRCSA-N	539.415	6.462	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OC(=O)c1cccc(Br)c1	2543696	IMLXYFVOMZFWHU-VTNSRFBWSA-N	593.861	6.673	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	2573256	XWNYWKSJBKVCDI-LUOAPIJWSA-N	512.176	6.292	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4258759	KOWSRVDCTZXPJO-FDAWAROLSA-N	559.416	5.776	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccccc3)cc2OCC)cc1	4287254	QEBUVWGBTRUYDT-QNKGDIEWSA-N	538.600	6.046	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC	86050966	WVJVHUWVQNLPCR-UHFFFAOYSA-N	550.953	12.579	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccccc3)cc2OC)cc1	102267578	QRWLMYCCTMCHJY-FADJLKOXSA-N	608.651	5.434	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1	102289938	PCPRSMQTPCPCJY-INKHBPHZSA-N	522.730	8.154	50	50	KKGA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Cl)CCC)CC[C@]4(C)[C@H]3CC[C@]12C	118918030	ILSFDWKMTIXYBP-VMBVUWHXSA-N	521.295	10.352	50	50	KKGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1CC2(OCCO2)C(Cc2ccccc2)=C[C@@]1(Cc1ccccc1)S(=O)(=O)c1ccccc1	169829466	SPULGTDHJKKOPW-AFPLUKJUSA-N	604.885	7.396	50	50	KKGA	
O[Si]1(C2CCCC2)O[Si]2(C3CCCC3)O[Si]3(C4CCCC4)O[Si](O)(C4CCCC4)O[Si]4(C5CCCC5)O[Si](C5CCCC5)(O1)O[Si](C1CCCC1)(O2)O[Si](C1CCCC1)(O3)O4	170160227	GMDAGRSITADPEU-UHFFFAOYSA-N	987.707	10.273	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/C(Cl)=C/c1ccccc1	2341433	WZCVUJGJGJPJGH-SAUAZSOMSA-N	508.434	6.062	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)c1	2531471	JPWGRXPQLGLQEP-WMMCOQJOSA-N	531.406	6.048	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1COc1ccc(Cl)cc1Br	2761092	NOEHDWUFGYGJOJ-VVEOGCPPSA-N	589.273	7.071	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4282571	QBUGGKPCJNFRAK-QCLOQBNLSA-N	543.417	6.253	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCC)cc3)c(OCC)c2)cc1	4283318	JOEITQHGWMRMIR-TWKHWXDSSA-N	504.583	5.646	50	50	KKGA	
C/C(=N/NC(=O)CN1C(=O)N(c2cccc(Cl)c2)[C@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C)c1ccc([N+](=O)[O-])cc1	150413989	LQOYUJHVLMOLDP-ZKSZTDLPSA-N	628.473	5.712	50	50	KKGA	
O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3C[C@H](Br)[C@H](Br)C[C@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1	150663230	YTQJKMLBYMIGBT-VPBXCIAMSA-N	625.313	5.820	50	50	KKGA	
C=C[C@](C)(C[C@@H](OCOCc1ccccc1)[C@]1(C)C2=C(CC=C2O[Si](C)(C)C)CC[C@@H]1C)/C(=C/C)O[Si](C)(C)C	169830403	ZNOVZQTUWMTAFB-MMDPNQTBSA-N	582.974	9.756	50	50	KKGA	
C[Si](C)(O[Si](C)(C)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1	195818801	IZWZUMZHWJHHQI-UHFFFAOYSA-N	701.157	9.443	50	50	KKGA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccc(F)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	252428257	VWDTXEBNSJBNJV-XUAKBXRPSA-N	544.004	7.079	50	50	KKGA	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C[C@@H]1I	257349057	LEWFGYWUDKXYIJ-AQGJMABBSA-N	556.613	8.453	50	50	KKGA	
CC1(C)O[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)CN1C(=O)CI	1772491723	AHMCITDLGPUKFA-DHOAVMNKSA-N	525.471	5.287	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/C(Br)=C/c3ccccc3)n2-c2ccc(C)cc2)cc1	1898087	LIKKRMYBOWVGRN-UMAMJFONSA-N	562.493	5.881	50	50	KKGA	
COC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccc(Br)cc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCCC2	2188819	NQUKYHNUXVFHTI-QHCPKHFHSA-N	580.548	6.507	50	50	KKGA	
COc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2530139	UWYANARPMSDAIV-FJEPWZHXSA-N	523.372	5.904	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccc(OC)c(OC)c3)ccc3ccccc23)cc1	2553527	PZVAGTOWVYNEOH-ZCTHSVRISA-N	510.546	5.405	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4230011	RFQHHDLCHKOEEN-UBGHKXEESA-N	511.380	6.782	50	50	KKGA	
CCCCC(O)(CCCC)C(=O)NN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1	16662222	DVKGEAKFITYODX-UHFFFAOYSA-N	511.482	5.096	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	102284950	VZUVRHNXHWOGSY-AJBULDERSA-N	558.517	6.156	50	50	KKGA	
C/C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=N\N=C(\C(=O)c1ccccc1)c1ccccc1	104201802	COZZARTXXUBGFJ-SSONLIQASA-N	525.612	6.729	50	50	KKGA	
Cc1ccc(N2C(=O)[C@@H]3[C@H](/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)C(C#N)=C(N)S[C@H]3C2=O)cc1	110977884	HUSONRRFIFIIQC-LMTPOSFBSA-N	536.440	6.190	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H]2C[C@H]3[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1	169834904	IKIWWBOZZMRCCH-CWQHNMDMSA-N	633.075	9.333	50	50	KKGA	
Cc1cccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@@H]5Br)[C@@H]4C3=O)cc2)c1	239030858	CLJSKGHGSRSCIZ-CPPNMTBBSA-N	505.206	5.070	50	50	KKGA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C	257359120	YNWYOSBEGUAVTN-KHIMVRDQSA-N	525.524	5.719	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2cc3ccccc3cc2O)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	2530346	XYXPYFMAHDYJNE-MWBNBJEGSA-N	599.426	7.055	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3I)cc2OCC)cc1	2531864	CSCOBPNDXXDXOF-OGLMXYFKSA-N	572.399	5.462	50	50	KKGA	
Cn1c2ccccc2c2cc([C@@H]3C(C#N)=C(N)N(c4cc(Cl)cc(Cl)c4)C4=C3C(=O)CCC4)ccc21	2754284	QJXMTMVIEFBXMG-HHHXNRCGSA-N	513.428	6.943	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccccc2Br)ccc1OC(=O)c1sc2ccccc2c1Cl	4209812	ZVHLRMPCLABGLR-XOUCVQQTSA-N	587.879	6.463	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1	4260597	PYXZGUKRTDBTNP-OGLMXYFKSA-N	525.399	5.376	50	50	KKGA	
CCCCCOc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccccc4Cl)cc3)n[nH]2)cc1	9360211	FBLFILXJXUXCTL-ZCTHSVRISA-N	517.029	6.642	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	102267882	ZXXBAFHLYUWKEH-ISMWXXISSA-N	611.452	5.409	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	102294577	QBAWFVAYQIPLRB-RUMWWMSVSA-N	501.627	5.766	50	50	KKGA	
O=C1OC(=O)[C@@H]2[C@@H]3CCc4ccc(Br)cc4C3=C3c4cc(Br)ccc4CC[C@H]3[C@H]12	104312791	UHPWIMGYLOOUOC-AJAKECSLSA-N	514.213	5.577	50	50	KKGA	
O=C(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	164404434	QDHLRGOEEBWEIB-JSTMLOLSSA-N	830.100	9.030	50	50	KKGA	
CC(=O)O[C@]1(C)CC/C=C(/C)C[C@H]2O[C@@H]1[C@@H]1C=C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]21	169834961	BQRYOCXODSSRES-GGDLDXFCSA-N	544.808	6.343	50	50	KKGA	
CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCC)cc2)cc1	2531447	CRIDLVWIZRADJQ-JVWAILMASA-N	511.372	5.230	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)C(Oc1ccccc1)Oc1ccccc1)c1ccccc1	2543028	DIDKVRTUWGDGMS-NDZAJKAJSA-N	545.389	5.603	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1	2544474	LDZZJCKGXYOCDM-IPPBACCNSA-N	593.261	5.853	50	50	KKGA	
CSc1sc(C)cc1[C@H]1C(C#N)=C(N)N(c2cc(C)ccc2Br)C2=C1C(=O)CCC2	2910962	FEPXDWMJAXSLLT-FQEVSTJZSA-N	500.487	6.154	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	4230164	KQEGKGJZZXFWSP-WKULSOCRSA-N	521.342	5.490	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1OC	4365705	VWMHQGIQBBVGRX-ATZGPIRCSA-N	623.887	6.682	50	50	KKGA	
CC(C)Sc1nnc(N2C(N)=C(C#N)[C@H](c3ccc(Br)s3)C3=C2CCCC3=O)s1	12401680	HBXICOWCHZBYAF-OAHLLOKOSA-N	508.492	5.167	50	50	KKGA	
O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101018431	PEOHDDJWCZBHRG-UHFFFAOYSA-N	532.003	6.669	50	50	KKGA	
N#C/C(=C\c1ccc2c(c1)[C@H]1CCC[C@H]1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)O	115728771	GOTRYMLNXIJMCB-ASWQAMNOSA-N	508.621	8.055	50	50	KKGA	
N#CC(C#N)=C1c2cc(S(=O)(=O)Oc3ccc4ccccc4c3)ccc2-c2ccc(S(=O)(=O)Oc3ccc4ccccc4c3)cc21	150463771	NYDPYDSOCCLOQA-UHFFFAOYSA-N	640.698	7.358	50	50	KKGA	
O=C(CCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	150649822	NGFCDVXDKZYBON-UHQZYLKYSA-N	734.401	6.421	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cc3ccccc3cc2O)cc1	2520057	KZNWDPIQKRSXEI-RWPZCVJISA-N	503.352	5.599	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2)ccc1OC(=O)c1cccc(Br)c1	2521118	KBCMHJQVXRUFIS-MUFRIFMGSA-N	533.378	5.359	50	50	KKGA	
O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2542664	ILJFMMDWNHCTET-IBBHUPRXSA-N	520.372	5.246	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cc(C(F)(F)F)ccc1Cl)C(N)=C(C#N)[C@H]2c1ccc(C(C)(C)C)s1	2573752	GORRGNHIJOQHQG-QFIPXVFZSA-N	534.047	7.659	50	50	KKGA	
COc1ccc(/C=N/NC(=O)[C@@]2(C)CC2(Br)Br)cc1COc1c(F)c(F)c(F)c(F)c1F	2764497	XJKXLNIMZJEJMD-BBCXCNPDSA-N	586.149	5.316	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1Cl	4230232	AOYWRJAAXQANCT-LGJNPRDNSA-N	500.780	5.079	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4283071	BSCZTOKQFCVSBY-INOZVXBCSA-N	610.302	6.892	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)sc2c1CC[C@@H](C)C2	4293293	WVTQEAVEFXKLFT-ZKYURBJQSA-N	722.603	6.884	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1	4326878	ZZRFXBJDKONXAH-STBIYBPSSA-N	555.425	5.385	50	50	KKGA	
CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc1	97965522	JDFQFYICPCNTCE-BSPRSFFTSA-N	557.006	5.285	50	50	KKGA	
C[C@@H]([C]1[CH][CH][CH][C]1c1ccccc1P(c1ccccc1)c1ccccc1)P([C@H]1C[C@@H]2CC[C@H]1C2)[C@H]1C[C@H]2CC[C@@H]1C2	103615015	CGFLFABMIGBJIL-WKYGYPETSA-N	573.721	8.816	50	50	KKGA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCBr	150341070	FUNGIPYUUZNTQZ-UHFFFAOYSA-N	627.026	8.051	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2cc3n(n2)[C@H](C(F)(F)C(F)(F)F)C[C@H](c2ccc(F)cc2)N3)cc1COc1ccc(F)cc1	150393593	FEPVRPKMJGLMDC-LKWUPQTISA-N	635.540	6.808	50	50	KKGA	
C[C@]12CC[C@@H]3[C@@H](CCC4=C/C(=N\NC(=O)c5ccncc5)CC[C@@]43C)[C@@H]1CC/C2=N/NC(=O)c1ccncc1	253500242	ZYEHQFGKBKGWDM-PEHXXPFNSA-N	524.669	5.311	50	50	KKGA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@]4(Br)C[C@@H](OC(=O)C[C@H](C)CC)CC[C@]4(C)[C@@H]3CC[C@]12C	253506499	VKBCMZKYIQGGGT-LSYWDOEXSA-N	644.617	10.635	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	2521880	QVPWATJVHWBSMA-KCSSXMTESA-N	574.037	5.897	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543699	FVXNIIPWKPGZFX-MHDJOFBISA-N	583.855	7.218	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)ccc1OC(=O)c1ccc(Cl)cc1Cl	2571712	NOOPRRKLBVSXKD-AMVVHIIESA-N	529.420	6.182	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4229923	UIFKIDRSQMIPOT-ISWNOSMQSA-N	576.274	6.682	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(Cl)cc3Cl)cc2OCC)cc1	4293078	HSKZBUPGVMYEBO-OKCVXOCRSA-N	545.419	5.929	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4302811	RMKKIWMGZKTGHK-DQKNBXDWSA-N	522.988	6.783	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4347356	VNKGKINTLYPUOU-JEPNHJGPSA-N	623.459	6.570	50	50	KKGA	
N#C/C(=C\c1cc(Cl)ccc1OCc1c(F)cccc1Cl)c1nn(-c2ccccc2)c(N)c1C#N	15658990	OZTRVPUNNMHQPL-GZTJUZNOSA-N	504.352	6.415	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc(Cl)c1	150363745	UFOTWZKNMSCZAY-CDLBOOTPSA-N	694.559	7.644	50	50	KKGA	
O=[N+]([O-])c1ccc(-c2nc(O)c([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(SCc3ccccc3Cl)n2)cc1	169713623	OBQBDMNHANCMSI-UHFFFAOYSA-O	635.105	7.323	50	50	KKGA	
CC1(C)[C@H]2CC=C(O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H]1C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C(=O)C2	169832980	YZGUKWDNBFVQMP-DLOCASQHSA-N	534.930	8.293	50	50	KKGA	
Cc1cc(C[C@@H](C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)c(O)c(-n2nc3ccccc3n2)c1	170164534	HUVYTMDMDZRHBN-LJQANCHMSA-N	501.852	6.388	50	50	KKGA	world
Cc1ccc(P(c2ccc(C)cc2)c2ccccc2CN[C@H]2CCCC[C@@H]2NCc2ccccc2P(c2ccc(C)cc2)c2ccc(C)cc2)cc1	225711555	JXYDDLYRBBLEEG-ZYBCLOSLSA-N	718.906	8.627	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210903	MKUZYKDFZGQHMR-QOCFTXRZSA-N	585.081	7.367	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4232123	VTRGUMSBTCWLQB-ATZGPIRCSA-N	654.553	7.001	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4259839	DDOYXTDELQKWHC-KCSSXMTESA-N	544.991	5.676	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4283179	OGFIVUFXTREQSZ-SVMUSQEWSA-N	517.379	5.739	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2OCC)cc1	4296202	NLJKEQBUCZDJTA-OKWPKLMVSA-N	582.653	6.200	50	50	KKGA	
CCSc1sc(CC)cc1[C@H]1C(C#N)=C(N)N(c2cc(Cl)cc(Cl)c2)C2=C1C(=O)CCC2	9981783	PNDSEBDBLUJRHF-NRFANRHFSA-N	504.508	7.034	50	50	KKGA	
O=C(N/N=C/c1ccc(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(Cl)cc2)cc1)c1cccnc1	16675805	FOCZJDXXHSHVJY-ATKLRSNGSA-N	514.416	6.508	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	43190494	FNJZYIMJYBQWAR-RDRPBHBLSA-N	520.010	5.484	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nc4ccccc4n3Cc3ccc(C)cc3)ccc21	51093441	BBPBWEHCKAACSS-HNSNBQBZSA-N	531.685	6.763	50	50	KKGA	
O=C(Cl)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100351424	QYLZAPXXSYDKKB-UHFFFAOYSA-N	510.571	6.541	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1OCc1ccccc1	100858341	FRLNVUKOFDFMQV-CCVNUDIWSA-N	571.149	6.314	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2cccc(C)c2)ccc2ccccc12	102282084	CDARFUTVMPNNIP-DMFHDPHMSA-N	570.818	10.079	50	50	KKGA	
Cc1nc(C)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169714915	OLCKCYWLEVCYEV-UHFFFAOYSA-N	671.805	8.995	50	50	KKGA	
O=C(NCCc1nccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5nccs5)cnc34)cccc2c1	644163130	RNEOHKZPZKEZCQ-UHFFFAOYSA-N	628.830	6.440	50	50	KKGA	in-vitro
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(C)c4)ccc32)ccc1OCc1ccccc1	1775976790	UULKKJFQAUHGIL-WJOKGBTCSA-N	532.596	6.410	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2Cl)cc1	2530402	JEIJNOWVBLCZSQ-STBIYBPSSA-N	501.974	5.070	50	50	KKGA	
C=C(C)Cn1c(CCn2c3ccccc3c3ccccc32)nnc1SCC(=O)N/N=C(\C)c1ccc(OCC)cc1	101127000	AVFZVFHDRFUAOA-GZZLJNBRSA-N	566.731	6.236	50	50	KKGA	
CCOc1ccc(Cc2cc([C@]3(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)ccc2Cl)cc1	202623390	UTFIOIDDBKLFAJ-AALIFHQRSA-N	713.609	8.385	50	50	KKGA	
N#CC1=CN2[C@H](C=C1)[C@H](C(=C(C#N)C#N)c1ccccc1)[C@H](c1ccc(Br)cc1)[C@@H]2C(=O)C1CC1	239439144	ZMPYJEBDZFLRSN-KCPYNUOSSA-N	521.418	5.659	50	50	KKGA	
COc1cc(OC)c(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c(OC)c1	1875951	BYESYTTUADUHFX-FDAWAROLSA-N	559.692	5.500	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	2388871	CIYNDIWAXUYOIM-KBKYJPHKSA-N	526.601	6.392	50	50	KKGA	
C=CCOc1ccc(Br)cc1C(=O)N/N=C/c1cc(Br)cc(Br)c1O	2506320	JOASHWJFUJMMQP-ZVBGSRNCSA-N	533.014	5.008	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2Br)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521783	RORHHAVCTMNDTI-UVHMKAGCSA-N	536.209	6.138	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)cc1	2531782	RVFDSHOMTUQMJQ-OCSSWDANSA-N	560.404	5.309	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)cc1OC	2544224	JHNPPPLTJCRRSJ-HNSNBQBZSA-N	547.567	5.318	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210644	QFOUBEUVURGVKS-OKCVXOCRSA-N	514.990	6.456	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)cc2)cc1	4229696	XWIUJBYMXAQKIJ-UZWMFBFFSA-N	547.640	5.704	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	4282608	OPBREAJPLDGURO-ZXTCRCEHSA-N	663.561	8.359	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4292395	WMVPIWQELPQCEK-DQKNBXDWSA-N	522.988	6.783	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccccc2)N1	8399184	NLTSUYZQUJKEJO-AREMUKBSSA-N	515.038	6.047	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1ccc(OCc2ccccc2)cc1	13231368	CJJWGSVQSSQBDR-ZCTHSVRISA-N	506.631	5.906	50	50	KKGA	
CC(C)(C)[C@@H]1COC(c2cc(C(F)(F)F)ccc2P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)=N1	143649734	FIQFFQBQQIDYQG-QHCPKHFHSA-N	591.454	7.693	50	50	KKGA	
CCOC(=O)C1=C(CSc2nc3c(c(-c4ccc(OC)cc4)c2C#N)C[C@@H](C(C)(C)C)CC3)OC(N)=C(C#N)[C@@H]1c1cccs1	150371893	AZHVWPFKQBNSIF-URAOTHONSA-N	640.831	7.259	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)N(Nc3ccccc3)C3=C2C(=O)CCC3)ccc1OCc1ccccc1C#N	220957314	VCXPOFLOXGAFCK-PMERELPUSA-N	531.616	5.663	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520183	WPXKVGPTNMANQL-DPNNOFEESA-N	597.052	6.115	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](CC)Oc3ccc4ccccc4c3Br)cc2OC)cc1	4259209	ZZIWNJGCBXXOSM-UBJCUSJWSA-N	633.539	7.317	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4282095	SGOUJIJCNBOFDQ-VFLNYLIXSA-N	526.401	5.307	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4282242	HYMFZRMGVQLDRX-HNSNBQBZSA-N	607.468	5.643	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1	4282845	COAUPUZVOGPRAW-JZNDDVEWSA-N	560.242	5.657	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)ccc1OC(=O)c1ccc(OC)cc1	4330238	VPHPNPXAESTYDW-OCSSWDANSA-N	504.583	5.274	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	5945519	UMDZKICVRJICNB-HSZRJFAPSA-N	538.988	5.215	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1	102281621	WZOSJHGVRQWDNC-XICOUIIWSA-N	606.591	7.489	50	50	KKGA	
CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)[C@H](C(=O)C(C)(C)C)n3nnc4c(C(=O)Nc5ccc(NNC=O)cc5)cccc43)c2)c(C(C)(C)CC)c1	150404018	JQOOVKFYMFBDKA-RWYGWLOXSA-N	865.476	9.378	50	50	KKGA	
C[Si](C)(C)[Si](C(=O)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)([Si](C)(C)C)[Si](C)(C)C	169794784	AUMOZGUMYDASRF-UHFFFAOYSA-N	551.072	6.070	50	50	KKGA	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@H]4[C@@H](C[C@H]32)O[C@]2(OC[C@@H](C)C[C@@H]2Br)[C@@H]4C)C[C@H]1OC(C)=O	257358334	SVMCZVDXTOMZMR-WQVHOLRSSA-N	609.598	5.459	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccc(OCCC)c(OC)c2)cc1	1775976305	LEFGFZKZQAREQI-MUUNZHRXSA-N	514.578	5.710	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(Cl)cc1Br	648671	FWQIACLTQIKGGT-JOCHJYFZSA-N	515.791	5.505	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc([N+](=O)[O-])c(C)c1	673434	BHRRQOXIUCRGRU-GDLZYMKVSA-N	565.630	5.827	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccc(Cl)c(Cl)c1	4210968	VITIYBBQIONQKU-KKMKTNMSSA-N	503.794	6.845	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4259295	GXCZRCONCBFHJW-HPNXWYHWSA-N	552.634	6.801	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4287307	UTADGWAOJOIFSZ-HKWHQKBISA-N	631.523	6.954	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1OC	4335808	HIVUIDWCWVQBAS-DPNNOFEESA-N	619.468	5.794	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4355127	QEJAYHKXPGZZJT-NEZLHVBRSA-N	501.366	5.529	50	50	KKGA	
COc1ccccc1/C=N/NC(=O)COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1	15722715	BFEUZCRJKFVKRU-HNSNBQBZSA-N	522.004	6.760	50	50	KKGA	
Clc1ccccc1-c1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(N2CCOCC2)o1	49722504	CDGVSGVZYQQNOI-UHFFFAOYSA-N	525.996	5.451	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccccc3)cc2)cc1	102267828	UMZQRVNMCWZZBR-QNKGDIEWSA-N	564.598	5.036	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1cccc(Cl)c1	1119439	JBPGRARVRSBUGA-JOCHJYFZSA-N	529.818	5.895	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccc(OCc2ccccc2)cc1	1892316	IXLAEBZCNXPPIL-BIZUNTBRSA-N	554.075	6.409	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1	2530322	PJQWMMZBQKGDFO-FJEPWZHXSA-N	523.372	5.904	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cc3ccccc3cc2O)c1	2531489	CZZBPVGOFYUSHQ-RWPZCVJISA-N	503.352	5.599	50	50	KKGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2542882	HKTFBUJFNKNWDX-KNBZMSCYSA-N	569.228	5.408	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4209538	FDZUTXUIGXECAJ-ROZPFKJRSA-N	529.017	6.845	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4261117	KYDSYVLGCWCDEQ-KEIPNQJHSA-N	530.580	6.167	50	50	KKGA	
IP(I)(c1ccccc1)(c1ccccc1)c1ccccc1	95704351	NSWZEXJQHIXCFL-UHFFFAOYSA-N	516.100	5.216	50	50	KKGA	
O=C(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150340120	QDHLRGOEEBWEIB-REXQBJLCSA-N	830.100	9.030	50	50	KKGA	
O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1	150409217	KKQTUOMXPWVPRC-BKATUZMVSA-N	651.564	8.192	50	50	KKGA	
O=C(C(/N=C(\c1ccccc1)N1CCOCC1)=C(/c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCOCC1	169714699	VJTNLPSGPOUERR-JTBTXWRFSA-N	666.782	5.987	50	50	KKGA	
COc1cc(C=NNC(=O)N/N=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)ccc1OCc1ccc(F)cc1	245310382	IPCXHSAJXCEMQB-HBXOOJTCSA-N	574.584	5.807	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccc(OC)c(OC)c3)ccc3ccccc23)cc1	4292758	NHNVRRIYMDHJLV-UZWMFBFFSA-N	526.589	6.019	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)/C=C/c1ccccc1	4354407	VTOVEFXBCQILTD-RHUOJLGJSA-N	520.585	5.899	50	50	KKGA	
Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1	9374822	YRRLTOGDRXDXMH-KBVAKVRCSA-N	525.012	5.876	50	50	KKGA	
O=C(CC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	150608876	YRFWDICLFHYCEK-SHIRMHDNSA-N	775.237	6.947	50	50	KKGA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)C[C@H](c2ccc(OCCCC)cc2)[C@H]2C(=O)OC(=O)[C@@H]32)cc1	252694385	JYGVBDUPDUESNF-LFTSQMIESA-N	516.634	6.291	50	50	KKGA	biogenic
O=C(Oc1ccc2c(c1)Oc1cc(OC(=O)c3ccccc3SSc3ccccn3)ccc1C21OC(=O)c2ccccc21)c1ccccc1SSc1ccccn1	299817125	DSMMZTASSIAQPQ-UHFFFAOYSA-N	822.967	11.082	50	50	KKGA	in-vitro
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Cl)CCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	409414406	UYCWFCMOPJKMKJ-QOTXEYBLSA-N	533.281	10.416	50	50	KKGA	
CC1(C)C2=CC[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]3(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CC2	1501069163	ZKKCZVGGGVUXBT-OFBRLNSMSA-N	506.964	9.730	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)CCCCCC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525126	PZBUHTHCCFTXDY-FZWDZNTDSA-N	658.644	11.169	50	50	KKGA	
Cc1ccccc1C(=O)NC(C#N)=C(Sc1ccc(Br)cc1)Sc1ccc(Br)cc1	1857799004	JGODHXNAJMWOBA-UHFFFAOYSA-N	560.336	7.527	50	50	KKGA	
C[C@]12CCN(C(=O)c3cc(S(=O)(=O)N(Cc4ccccc4)c4ccccc4Cl)ccc3Cl)C[C@H]1[C@@H]2Br	2325845914	ULBSYLFFNHKYGI-NOOLENRPSA-N	608.385	6.634	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc1OC	714753	VPYGBEQKJSBANC-VWLOTQADSA-N	500.624	5.211	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccccc1Cl	2544363	AGBIJLKWGUPFLZ-FDAWAROLSA-N	578.046	5.441	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	4232344	LLHVVOTXEBDWRC-OCSSWDANSA-N	612.889	5.886	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)cc1	4259004	QUJMKSRXZFBRAR-VBICMNQQSA-N	515.393	5.919	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	4330681	WONJVFGIDDOCBD-WKULSOCRSA-N	537.797	6.004	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1	102316398	AWAZAISIEAIOSR-MUGXBBEHSA-N	506.731	8.617	50	50	KKGA	
CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)N/N=C/c2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1	150347922	BMCYSUUQISJJBK-WMXUEKPJSA-N	640.096	6.235	50	50	KKGA	
COc1cc(/C=N/NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl	150367361	ILZXAZMNRCLHHW-AABVJFSESA-N	756.300	7.452	50	50	KKGA	
CC1(C)OB(c2ccc3c(c2)C(CCCCCCBr)(CCCCCCBr)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)OC1(C)C	203145819	YWKCORYDFLOJOB-UHFFFAOYSA-N	744.267	9.242	50	50	KKGA	
Cc1c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)ccc(Br)c1Cl	245227551	JBPMOWFLFUBGDW-RLSAKWHCSA-N	673.627	5.739	50	50	KKGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	2521912	WKBDJQQIHCWYLS-CVKSISIWSA-N	548.846	5.232	50	50	KKGA	
CCSc1ccsc1[C@@H]1C(C#N)=C(N)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC(C)(C)C2	2542327	AVZPOHZVQKAHQU-HXUWFJFHSA-N	503.615	6.820	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)c1ccc(Br)cc1	2552601	YLRVHRJBOCYQDX-RWPZCVJISA-N	507.771	6.239	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OCc1ccc(Cl)cc1	2575856	COXHNYFJHNMOKI-DPNNOFEESA-N	549.454	7.314	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1	4260119	WLBNWRWNCAHEKG-LVGRRZFUSA-N	537.447	6.553	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4354123	FNSOACKJGAMJSZ-OEPDXVHDSA-N	640.479	6.465	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)c1cccc(Br)c1	4355553	LPNSIUUYKXWKIG-FJEPWZHXSA-N	612.274	6.122	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(OC(=O)/C=C/c4ccccc4)cc3)cc2)cc1	5344800	QYTJSOBMOQPXRR-GRWWHWRCSA-N	539.613	5.179	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1cccc(Cl)c1Cl	13208756	PKCCUDHMCPKHNI-KKMKTNMSSA-N	503.842	6.287	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C\c1ccccc1OC(=O)c1sc2ccccc2c1Cl	34878428	YLCJIZZSBXKRFP-FINFLEPTSA-N	513.402	6.345	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	102294599	JPUMAEMWAZPLQN-FDAWAROLSA-N	542.101	6.481	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)CNc2ccc(C)cc2)cc(OC)c1OC	150353396	LMJVUELKCIECGK-VVEOGCPPSA-N	635.309	5.327	50	50	KKGA	
O=C(CSc1nnc(SCc2ccccc2Cl)s1)N/N=C\c1cc(I)cc(I)c1O	150406064	IASJNFVQGVEECD-HOEBFWFUSA-N	702.790	5.641	50	50	KKGA	
CC(=O)Nc1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2	229854100	RBDLCAIHNKKYNF-ABNLYDASSA-N	562.906	7.899	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1cccc(OCc2ccccc2)c1	1849321	ZEMWWYCEZKTDTN-BIZUNTBRSA-N	598.526	6.518	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)ccc3OC)nnc2-c2ccccc2)cc1	1860642	SSGOKGOBUOLSDU-LQKURTRISA-N	566.481	5.347	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2531304	QDMGXEMEPBLZAZ-LUOAPIJWSA-N	556.627	6.158	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1	2544346	CGDFSEWTDDZITJ-QNKGDIEWSA-N	579.634	5.632	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	4372814	OYBRBVYYHINNKV-IXORVSQSSA-N	501.764	5.239	50	50	KKGA	
CCC(C)(C)c1ccc(CC(=O)Nc2cccc(C(=O)[C@H](Cl)C(=O)Nc3cc(Cl)ccc3Cl)c2)c(C(C)(C)CC)c1	4551942	KPQVWBFWZCEWFJ-LJAQVGFWSA-N	616.029	8.979	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3cccc(Br)c3)n2-c2ccccc2)cc1OC	100611932	PTIGWRXCGHKANT-OGLMXYFKSA-N	566.481	5.347	50	50	KKGA	
Cc1ccc(S/C(Cl)=C(\NC(=O)c2ccc(Cl)cc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	101126761	JWHBFOKWIOCYSH-NWBJSICCSA-O	599.543	8.530	50	50	KKGA	
C=C1[C@@H](OCOC)CC[C@]2(C)[C@@H]1C[C@H]1C=C(O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]([C@H]3OC(C)(C)O[C@@H]32)C1(C)C	169833063	JQKNXRAEYLUNFP-KGDKOUAGSA-N	534.810	6.619	50	50	KKGA	
C/C(=N\NC(=O)CSCc1ccc(Cl)cc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2	227013840	VUTDLRKCYNPWSG-BNDVJNOHSA-N	502.083	6.940	50	50	KKGA	
C[C@@H](CCC(=O)N/N=C\c1c[nH]c2ccccc12)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	1857801085	NSYXTAJIOOWVSE-GFPIDWNCSA-N	533.757	6.025	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/C=C/c3ccccc3[N+](=O)[O-])nnc2-c2ccc(Cl)cc2)cc1	1818258	JKLPDUHNSFDVJJ-RBGQVUTESA-N	533.013	5.712	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cc(C)ccc2C(C)C)cc1	2519892	QODUYGZAWMESQL-WKULSOCRSA-N	523.427	5.938	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3cccc(OC(=O)c4sc5ccccc5c4Cl)c3)cc2)cc1	2553035	AXXJCRDNTRRRID-DPNNOFEESA-N	555.055	7.425	50	50	KKGA	
CCOc1cc([C@@H]2[C@H]3C[C@@H](C(C)(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c(Br)cc1OCC#N	169620293	DUADNVSFVGJIDO-KEWLPNKHSA-N	534.458	5.616	50	50	KKGA	
O=C(O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1cccc(Br)c1)N2	230112071	AZOXWSMOEZJDSJ-NCIBMYPZSA-N	559.869	7.094	50	50	KKGA	
C[C@H](C(=O)Nc1ccc(Oc2ccc3ccccc3c2)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239164958	NFMBRBVIGTZMCM-OAWJRKGYSA-N	612.318	5.737	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)[C@H](Br)[C@H](Br)[C@H](C)C(C)C)CC[C@@H]4[C@@]34C=C[C@]2(C1)[C@@H]1C(=O)OC(=O)[C@@H]14	257348845	JGYVIVKKBQWABI-NUIGPOQGSA-N	696.561	7.878	50	50	KKGA	
CSc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1	2304427	ZSRQVOPZNNZFBO-RDRPBHBLSA-N	515.708	6.196	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	2531193	OEYAORFNBHXDPW-ANRZLXOVSA-N	515.009	6.416	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl	2531333	LDKXUKYPBLAVCI-LUOAPIJWSA-N	569.626	5.717	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4292988	RXNALPXRVNGTBR-XZYGTATASA-N	603.458	6.689	50	50	KKGA	
CCCCOc1ccc(Br)cc1/C=N/NC(=O)CCCCC(=O)N/N=C/c1cc(Br)ccc1OCCCC	4527703	OSPQPFMIXBSGEA-GKTLAHRSSA-N	652.428	6.730	50	50	KKGA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Br)CC)CC[C@]4(C)[C@H]3CC[C@]12C	118918024	GBVDXIUBLNGDMK-SOAPJMSXSA-N	535.651	9.401	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CI)OC(=O)CCCCCCCCCCCCCCC	150345180	JJKDQFHYOKPMCL-MGBGTMOVSA-N	678.821	11.839	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@@H](C)[C@H]2CCC[C@@H]2P(c2ccccc2)c2ccccc2)c1	199826793	LTOHPFFYJMDYFK-XXXLRDAVSA-N	522.653	8.043	50	50	KKGA	
CCOC(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc(Cl)cc1Cl)N2	229900709	KCDKIKPDHLMOAY-FUWIRAOVSA-N	577.917	8.117	50	50	KKGA	
CCCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1	1867561	MXQDMMLKGDKMHF-OGLMXYFKSA-N	506.031	5.619	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2530587	YRQJECPGVLRQPL-XODNFHPESA-N	533.364	5.011	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)Cc2cccc3ccccc23)cc1	4292431	WZBKGKGUCXLAHP-QNKGDIEWSA-N	502.570	6.304	50	50	KKGA	
CCOC(=O)c1c(NC(=S)NNC(=O)CSCc2ccc(F)cc2)sc(C)c1-c1ccccc1	20168135	WRSWGOUMNAVRKF-UHFFFAOYSA-N	517.673	5.290	50	50	KKGA	
C[C@H]1CN(c2oc(-c3ccc(Cl)cc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](C)O1	33353129	YHCNGLADAVKKSW-PLQXJYEYSA-N	554.050	6.228	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCBr)CC[C@]4(C)[C@H]3CC[C@@]21C	118915789	WHLHUXVTEZCHGA-UOQJMCGXSA-N	521.624	8.725	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccccc2[N+](=O)[O-])N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl	150662375	KOZWNBZAALILEZ-TZBSWOFLSA-N	623.034	5.854	50	50	KKGA	
CC[C@H](O)CCCC[C@](C)(O)[C@@H](O)[C@@H]1C[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C=C[C@H]2[C@@H]1CCO	169834888	ZJRBBWWIDUEWCS-HSQPLBJWSA-N	524.859	5.667	50	50	KKGA	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C/C(=N\NC(=O)c5ccncc5)CC[C@@]43C)[C@H]1CC/C2=N/NC(=O)c1ccncc1	257372824	LTANJFVUAIWDNA-UADXAHPBSA-N	526.685	5.391	50	50	KKGA	
C[C@@]1(C(=O)N/N=C/c2ccc(COc3ccc(Cl)c(Cl)c3)o2)CC1(Br)Br	2104802	QTYDJQJIBMMOCY-YQFDWMJNSA-N	525.024	5.512	50	50	KKGA	
CSc1ccc([C@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc1	2188778	JDNGSIROQDQLQG-VWLOTQADSA-N	514.720	6.551	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(O)ccc4ccccc34)n2-c2ccccc2)cc1	2240204	VGWHPWONBQGYSJ-STBIYBPSSA-N	509.591	5.044	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231860	NBFCUZPFJXLXES-CWZAUNAWSA-N	604.482	5.633	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Br)cc3)cc2OC)cc1	4260849	UAIOAUAPWAFPBL-UNIYSIPVSA-N	569.452	5.773	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccc(F)cc3)C3=C2CCCC3=O)sc2c1CCCCC2	8407172	PGQVOCZLSUDGPS-HSZRJFAPSA-N	505.615	5.638	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(C)cc2)cc1	102280591	RUQWZLVMNPZZAT-DNGXXSEMSA-N	506.775	9.286	50	50	KKGA	
COc1ccc(O/C=C\[C@@]23O[C@@H](C[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@](C)(Sc2ccccc2)[C@]3(O)C2=CCCO2)cc1	257358021	RHGHJQZRJCGBPL-HWNLLGRTSA-N	582.835	7.106	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)nnc1-c1ccc(Br)cc1	1876289	FBQJFYPLNIVNAR-OKCVXOCRSA-N	576.520	6.105	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4261316	MUPQTKDELSYYPV-DPNNOFEESA-N	603.100	5.925	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	100400776	OTCCQFSBTFIBMK-KBVAKVRCSA-N	549.852	7.024	50	50	KKGA	
CSC1=NC(c2ccc(Cl)cc2Cl)=N[C@H](O)[C@H]1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101015652	BDOVNZCRNMXEPD-IXCJQBJRSA-N	550.471	6.196	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	102295196	GQYSKVJSOAIQLV-LZBRRTOVSA-N	550.747	8.489	50	50	KKGA	
O[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)[Si](O)(c1ccccc1)c1ccccc1	169818212	XDWWBWLHLGZDLR-UHFFFAOYSA-N	945.504	5.594	50	50	KKGA	
C=C1[C@H]2[C@H]3[C@@]2(C)CC[C@H]1[C@]3(O)C(=C)[C@H](CCCC1(CC/C=C(\C)COCOC)SCCCS1)CO[Si](C)(C)C(C)(C)C	169831264	HIPPFMZPHFRXPT-PJYXKJHJSA-N	637.081	9.228	50	50	KKGA	
C/C(=C/C(=O)O[C@H](CI)C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169832731	FCGXJXZCESWAJT-FQQFPDEWSA-N	673.337	7.239	50	50	KKGA	
CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2[C@H]1CC(=O)[C@]1(OCc3ccccc3)C[C@@H](C=O)[C@@H]3CC[C@H]([C@@H]31)[C@@]2(C)O[Si](C)(C)C	169833748	LSEXDLJOHMHHCZ-HQBMYFNKSA-N	627.027	8.439	50	50	KKGA	
Cc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	2531122	WUCVLVYFUAZDJX-ATZGPIRCSA-N	577.420	6.269	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)cc1	2542919	MPHDXDOMOIOSFE-WCMJOSRZSA-N	544.405	5.010	50	50	KKGA	
CCOc1cc(Br)cc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2[N+](=O)[O-])c1O	3186591	SDFKLLXXRSBBMX-UVHMKAGCSA-N	550.450	5.705	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@H](C)C4)cc2OCC)cc1	4330816	QZACQWYRNCVWSH-QOCFTXRZSA-N	635.739	5.545	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1cccc(Br)c1	4354327	VJMOBGLUDSZMRC-GDVZAJFZSA-N	603.469	6.174	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc(Br)cc1)N2	229863725	ITEUNMLJIJCQRD-NPIMDBKXSA-N	694.003	8.402	50	50	KKGA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C	257359123	YNWYOSBEGUAVTN-ZBJFUTIBSA-N	525.524	5.719	50	50	KKGA	
CCn1c(SCC(=O)N/N=C/c2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccc(OC)cc1	2083064	YZWQTMKQSUUWOI-STBIYBPSSA-N	512.639	5.344	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccccc4)cc3)cc2OC)cc1	2520052	HUWFDVONBVJVRP-ZCTHSVRISA-N	510.546	5.266	50	50	KKGA	
CC(C)(C)c1ccc([C@H]2C(C#N)=C(N)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)C[C@@H](c2ccccc2)C3)s1	2759772	VCBUFNCUSVWXSG-XRHLQHRESA-N	548.539	8.051	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3I)cc2)cc1	4261335	SCNRLSUMWUTBRY-WPWMEQJKSA-N	542.373	5.453	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)cc1	4283129	UUNOPQXGZBUOGN-DPNNOFEESA-N	588.458	5.490	50	50	KKGA	
Cc1c(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(Br)cc3)o2)c(=O)n(-c2ccccc2)n1C	19800578	NYGPONOASLZGOE-JXAWBTAJSA-N	503.356	5.053	50	50	KKGA	
Br[C@@H](c1ccccc1[C@@H](Br)[C@H](Br)c1ccccc1)[C@H](Br)c1ccccc1	101020821	YSPIMIGNBZAYHT-YSFYHYPLSA-N	602.002	8.831	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)ccc1OC(=O)c1sc2ccccc2c1Cl	150628921	MCXNUTVSFDIGII-FABQOPTDSA-N	627.078	6.124	50	50	KKGA	
COc1ccc(COCC[C@H]2[C@H](OC(=O)c3ccccc3)C[C@H]3[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4[C@@H](O)C[C@H]32)cc1	169833639	FELFFOOKQXEAKN-HZNCPNHVSA-N	594.865	7.261	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccccc2[N+](=O)[O-])N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	229944212	KOZWNBZAALILEZ-SGIRGMQISA-N	623.034	5.854	50	50	KKGA	
COc1cccc([C@H]2C(C#N)=C(N)Oc3cc(OCCCCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)c1	1848444082	JCBFVLMKBDQPCB-RRHRGVEJSA-N	639.756	7.847	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccccc1	2521896	ZQROYOFTOQVOTJ-UXHLAJHPSA-N	550.036	5.492	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1	2530602	HLSHMRLGDJLDLH-WKULSOCRSA-N	513.377	5.479	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1I)c1ccc(Cl)cc1	2530647	WGEALBGJWOKFKY-BRJLIKDPSA-N	583.607	5.690	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1	2531375	AUWBBJGOVWMRMT-ZCTHSVRISA-N	578.046	5.523	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543001	DWXYNTHEMSGPQF-ZMOBYHMNSA-N	521.784	5.792	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)c(O)c1	2591088	XCBFVHGDBDIJQX-STBIYBPSSA-N	579.524	5.491	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1	4258946	GANPPPDZNQIQAQ-FABQOPTDSA-N	611.079	6.423	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4287080	MEJSLZQBQUBYSM-AMVVHIIESA-N	616.693	6.767	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4287602	RFKMOFVCMSSCNC-ATZGPIRCSA-N	579.436	6.329	50	50	KKGA	
CCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(NC(=O)C4CCCC4)cc3)c3ccccc3n2)cc1	8456197	MAMSWVBGLYPSSG-XICOUIIWSA-N	520.633	6.583	50	50	KKGA	
CC(/C=N/NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)=C\c1ccccc1	9012788	CWHGJDQEJVCBBH-PJRIUHSNSA-N	509.679	6.529	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)cc1	102282937	CRDDPNYMWFIYEN-WEMUVCOSSA-N	523.674	5.792	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@H](n3ccc(NC(C)=O)nc3=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	2332870150	QKWKXYVKGFKODW-UIPFIFHTSA-N	902.115	9.177	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2)cc1	4335733	RERDDJWGQIIARN-SSGLAOATSA-N	570.396	5.283	50	50	KKGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1OC	4335801	RRMCAUQEMORFLN-KULFSUQXSA-N	650.471	5.329	50	50	KKGA	
C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	4354996	YSJHQEKKTWVPMQ-OEZLLYBRSA-N	517.925	5.538	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccc1C(F)(F)F	12558906	MMZPAWRSPYWPQZ-VFLNYLIXSA-N	502.949	5.999	50	50	KKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)[nH]n2)cc1	102302472	XDNOYMIXEOBEJC-NJZRLIGZSA-N	512.658	6.382	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1cccc(Cl)c1Cl	102316092	XJIGKPZBXYDLGZ-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
CCc1ccc(NC(=O)/C(C#N)=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)cc1	150343938	BRHFQIGWDLGOJO-VXLYETTFSA-N	679.252	6.491	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O	150428190	LHBYAFHKFSTLGJ-KKMKTNMSSA-N	621.742	6.061	50	50	KKGA	
C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)[C@@H]1CC(=O)[C@@]1(O)CC[C@@H]([C@H]3O[C@@H](c4ccc(OC)cc4)O[C@@H]32)C1(C)C	169836901	NKVJUVNETPERLZ-BIZPCRCCSA-N	570.843	6.981	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Br)CC)CC[C@]4(C)[C@@H]3CC[C@]12C	253502742	UKWGOBGGUGJZAH-NJAIVMCUSA-N	551.719	10.118	50	50	KKGA	biogenic
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3Br)n2-c2ccccc2)cc1	2348717	ICHDYQYUOMRING-CVKSISIWSA-N	506.429	5.248	50	50	KKGA	
CCOc1ccc(NC(=S)NNC(=O)c2ccc(COc3ccccc3Br)cc2)cc1	2795527	LMNAUZQKHJOFKI-UHFFFAOYSA-N	500.418	5.058	50	50	KKGA	
CCOc1ccc(C(=O)N/N=C/c2c(OCc3cccc(Br)c3)ccc3ccccc23)cc1	2929392	NHRHVDQIUVXLSU-STBIYBPSSA-N	503.396	6.344	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4282321	JEQQKDBHFGPSDQ-IXORVSQSSA-N	501.764	5.239	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1	33358664	BHKXTTPKRROHJD-JFLMPSFJSA-N	536.704	5.660	50	50	KKGA	
O=C(N[C@H](C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	100725909	RWKNIVCWUJCGBH-XIFFEERXSA-O	500.558	5.620	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCc1ccccc1	100858339	FHNDFAXHBAMIJK-CCVNUDIWSA-N	571.149	6.314	50	50	KKGA	
CCCCCCCCCC[C@H](Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)Cl	101022794	UNFLHJPIISBRTL-PMERELPUSA-N	557.152	8.142	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OCC)c1	102280330	IOIGZWWZSUHECD-JWHWKPFMSA-N	581.754	6.581	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1	102285190	LPYNQGHWVZVKJC-PPFNPFNJSA-N	567.727	6.190	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccccc1OCc1ccc(C(=O)OC)cc1	102316511	GXQFSGKBAHUQRP-PPFNPFNJSA-N	551.728	6.320	50	50	KKGA	
Cc1cc(Br)c(C(C)C)c(OCC(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)c1Br	105938834	AEGOTGJCJPARGS-UHFFFAOYSA-N	588.094	5.257	50	50	KKGA	
CC(C)Oc1cccc(OC(C)C)c1-c1cccc(P(c2cccc(-c3c(OC(C)C)cccc3OC(C)C)c2)C2CCCCC2)c1	215943830	JNPSUOTXIJAFCS-UHFFFAOYSA-N	652.856	10.935	50	50	KKGA	
O=C(NNC(=O)[C@@H]1[C@@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)C1c2ccccc2Oc2ccccc21	225636352	LIUUITMRHMPARO-ZYNNUQKQSA-N	611.092	5.234	50	50	KKGA	
O=C(N/N=C/[C@H]1C[C@H]2C[C@H]1[C@@](F)(C(F)(F)F)C2(F)F)c1ccc(Oc2ccc(C(=O)N/N=C/[C@@H]3C[C@H]4C[C@H]3[C@](F)(C(F)(F)F)C4(F)F)cc2)cc1	245253943	UPUXRHBPMMZVJF-GSAMJFEKSA-N	742.561	8.034	50	50	KKGA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)[C@H](Br)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C	257349164	MAIKGBHVJKDTPG-CIUWNJJVSA-N	583.560	5.260	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)cc1	1824771	VUSINAMCQQSPSO-UXHLAJHPSA-N	513.667	5.791	50	50	KKGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2542934	MYNBZLYOHRYYBH-IBBHUPRXSA-N	564.823	5.355	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(OCc2ccccc2)cc1	2604110	RBUVWVBCLVMDGQ-DPNNOFEESA-N	588.520	7.063	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	4232230	SIVASTVSXALKCQ-KEIPNQJHSA-N	614.127	6.546	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1OC	4283230	BBAZEUJMFLUIHH-AYLNWMBDSA-N	606.267	5.366	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4287043	ICRCHZKXLFMVHC-RRFMBALQSA-N	656.316	7.112	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])cc1	4335696	SGRMXVGBGNYQLD-SSGLAOATSA-N	570.396	5.283	50	50	KKGA	
Cc1cc(=O)oc2cc(NC(=S)NNC(=O)c3ccc4c(c3)c(C)c(C)n4Cc3ccccc3)ccc12	16361225	NRILDQJYIIHZGL-UHFFFAOYSA-N	510.619	5.353	50	50	KKGA	
COc1ccc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1COc1ccc2ccccc2c1	20258620	QWLYKXWWDZCDOH-CIAFOILYSA-N	513.937	6.535	50	50	KKGA	
COc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccco3)C(C(=O)Nc3nc4ccccc4s3)=C(C)N2)cc1	59602912	JMJKDRVUKMBQCG-RUZDIDTESA-N	557.657	5.604	50	50	KKGA	
N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1nc(O)c2ccccc2n1	97946751	PLMSIRORRSVKHE-CLCOLTQESA-N	576.682	5.817	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)nnc2-c2ccc(C(C)(C)C)cc2)cc1	150406252	JKRQLTXACJHKQP-IBBHUPRXSA-N	673.431	6.713	50	50	KKGA	
Brc1c(Br)c(Br)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Br)c1Br	195766739	QWHLXPHPQORUGU-UHFFFAOYSA-N	747.905	8.993	50	50	KKGA	
CC(C)(C)[Si](OCCN1CCN(Cc2ccc(Br)c(F)c2)CC1)(c1ccccc1)c1ccccc1	230554039	ADMKJIGVVGDMFE-UHFFFAOYSA-N	555.608	5.282	50	50	KKGA	
CCc1cc(Br)ccc1NC(=O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	245242295	YSUAFJDLKNMOOC-BZDUYGCESA-N	619.192	5.288	50	50	KKGA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)NN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253506011	PKAPKLCGHVIAEA-HCDRYLODSA-N	598.869	6.889	50	50	KKGA	biogenic
COc1c(C)cc(P(C2=C([C@H](C)P(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)CCC2)c2cc(C)c(OC)c(C)c2)cc1C	1857524007	CJJRKWXHIPYGHZ-XIFFEERXSA-N	636.797	9.563	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1cccc(Oc2ccccc2)c1	1824650	LJZNKWZRJQCZCI-ZCTHSVRISA-N	540.048	6.622	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)cc1	2543702	ZDISZDJNSAPBAP-BIZUNTBRSA-N	517.541	5.310	50	50	KKGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4230192	HXAIQASGWKMJSH-RWPZCVJISA-N	600.267	5.118	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1	8456135	VNAAXGXMJDZRSM-CJAUYULYSA-N	576.292	6.305	50	50	KKGA	
c1ccc([P+](CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	43439783	OKZLYNSHAULDAT-UHFFFAOYSA-N	566.665	7.365	50	50	KKGA	
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2ccc3ccccc3c2Br)c1	102306897	FAQARIFHUQCVCP-KBVAKVRCSA-N	539.433	6.293	50	50	KKGA	
CN(C)[C@@H]([C]1[CH][CH][CH][C]1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	169731021	CJVSEEMCACKPQS-AREMUKBSSA-N	654.455	9.230	50	50	KKGA	
C[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	169836177	NXBSXGITVQQQTL-DMTNHVFBSA-N	563.928	7.795	50	50	KKGA	
Cc1c/c(=N\NC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)oc2cc3c(cc12)CCC1(CCCCC1)O3	1775972329	XHOPPIZNZLDSAJ-NEAZFFIUSA-N	537.701	6.032	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1c(Cl)cccc1Cl	1785613	VEPBQJYGIKOZEV-UVHMKAGCSA-N	516.841	6.137	50	50	KKGA	
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	2391564	PRTMDTHLBXFMRV-OCSSWDANSA-N	554.455	6.137	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cc(Br)ccc3OCc3ccccc3)cc2)cc1	2519943	DTYQIGYXJBUISD-UXHLAJHPSA-N	578.488	5.901	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)ccc1OC(=O)c1sc2ccccc2c1Cl	4210775	CKSQOGQBYQOCKR-KKMKTNMSSA-N	508.939	5.275	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccc(OCc2ccc(Cl)cc2)cc1	4365644	YHKZPUPDACWZEG-IZYHBKOJSA-N	603.889	8.362	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3c(F)cccc3Cl)nnc2-c2ccc(C)cc2)cc1	9271852	QRGNFNMCVJLICO-CCVNUDIWSA-N	509.994	5.286	50	50	KKGA	
C(=C/c1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(N2CCCCCC2)o1)\c1ccccc1	66259657	GEQDPQAYQGOZRY-OCEACIFDSA-N	529.644	6.845	50	50	KKGA	
O=[N+]([O-])c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1cccc3ccccc13)N2	229836941	XQCNVVBTGRHNPQ-KNQFCDCNSA-N	532.021	7.695	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccccc2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	239402964	RIVOCWVLNAQVDC-WRALFONMSA-N	578.037	5.945	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2584782	AHZNRQGQBCBWKD-LUOAPIJWSA-N	512.176	6.292	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccn(Cc2ccc(Cl)cc2Cl)n1	4209930	DMTACRUSIRIAIW-XAZZYMPDSA-N	583.884	7.089	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4260130	MVZDHTLAWGFTBD-QNKGDIEWSA-N	500.554	6.255	50	50	KKGA	
CO/C(O)=C(/C(=S)/N=C(\O)c1ccc([N+](=O)[O-])cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	59211945	PYNNSCIHCSDGLZ-UHFFFAOYSA-O	543.561	5.594	50	50	KKGA	
COc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3)C(C(=O)Nc3ccccc3OC)=C(C)N2)c([N+](=O)[O-])c1	59596628	QCHSXAVRGBFVHZ-NDEPHWFRSA-N	585.642	5.319	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)n2-c2ccccc2)cc1OC	100559049	SGWRJTSDCCNXHU-FMFFXOCNSA-N	579.682	5.773	50	50	KKGA	
O=C(S[C@@H]1N[C@@H](c2ccccc2)N[C@@H]1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	101015088	JFMAROFQKXISQB-DSPMFFIESA-N	545.668	6.098	50	50	KKGA	
COCO[C@H]1CC[C@]2(C)[C@H](C[C@H]3C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]([C@H]4OC(C)(C)O[C@@H]42)C3(C)C)[C@]1(O)O[Si](C)(C)C(C)(C)C	169832990	PVYBIOGTYJGTGI-DGGDVMEFSA-N	655.078	8.594	50	50	KKGA	
COCO[C@@H]1[C@H]2CCC(=C[C@H]([C@]3(OCc4ccccc4)CO[C@@H]3CCO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H]1OCc1ccc(OC)cc1)C2(C)C	1501069220	UKADJRJODGUPHP-SNLYNZIBSA-N	709.053	9.354	50	50	KKGA	
O=S(=O)(c1ccc(-c2nc(C(Cl)Cl)nc3cc(-c4ccc(F)cc4)nn23)cc1)N1CCCCCC1	1857800540	CXVKAIQIROBWDH-UHFFFAOYSA-N	534.444	5.638	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2Br)cc1	2553257	VKNAFFDAMZHAAE-DHRITJCHSA-N	532.188	5.203	50	50	KKGA	
O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/C=C/c1cccc([N+](=O)[O-])c1	2819887	RNCNBEVVCZIPBF-ZFJKUVAFSA-N	562.012	5.077	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1	4292788	MHVDPKDLCQAQAS-XICOUIIWSA-N	576.653	5.519	50	50	KKGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4330213	GBABZSXNWOUECW-VFLNYLIXSA-N	617.852	5.259	50	50	KKGA	
COc1ccc(COC/C(C)=C/CC[C@H](C)/C=C/C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2CCC3=CCC[C@@]4(C)[C@@H]3[C@H]4C2=O)cc1	169833605	CTQGCHZEMGEJFB-LKLOMOIOSA-N	620.991	10.110	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)C(=O)Nc1ccc(Cl)c(Cl)c1	2542576	HBKSUUZKGDOOMT-KVSWJAHQSA-N	546.819	6.170	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cc(C)ccc2C(C)C)cc1	4354555	DOUFSODTSCNZRG-KBVAKVRCSA-N	567.480	6.418	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1Cl	4354800	WPZXZOUEGKAIRV-ZMOBYHMNSA-N	521.784	5.792	50	50	KKGA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCI	100129078	AXUBYTAXJHIPJO-UHFFFAOYSA-N	588.039	7.211	50	50	KKGA	in-vitro
Cc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)[C@@H](C(=O)c3cccs3)[C@@](O)(C(F)(F)F)N2)c(C)c1	169685066	ZYFRSZLAGFFNDW-NLJOTIRTSA-N	606.091	6.562	50	50	KKGA	
CCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC	169806532	KWEUJTRPCBXYLS-UHFFFAOYSA-N	710.391	8.705	50	50	KKGA	in-vitro
C/C=C/CCCCC[C@@H]1C[C@@H](I)[C@@H]2O[C@H](OC)C[C@@H]2[C@H]1C[C@@H]1OC(C)(C)O[C@@H]1CC/C=C/C	216535012	OELJSXHOAXWPFZ-JMMBZILBSA-N	574.584	7.597	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](I)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	257349866	RYGBTBAZCTXERG-BNLVDJOFSA-N	514.576	7.882	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4292967	XLKGWBGYFXQCFE-NXYZXBHKSA-N	501.764	5.239	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4335592	HYLZERIHUYYARS-NZEOBHLKSA-N	551.824	6.393	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)sc2c1CC[C@@H](C)C2	4355583	PHFMDTZZRGXHJY-BPDRYHAWSA-N	612.502	5.120	50	50	KKGA	
CCSc1sc(CC)cc1[C@@H]1C(C#N)=C(N)N(c2nnc(SC(C)C)s2)C2=C1C(=O)CCC2	12413192	ABUMIOBMCAPDBW-GOSISDBHSA-N	517.771	6.079	50	50	KKGA	
O=C(NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1	100722516	WZWSDGJJEHRIDW-UHFFFAOYSA-O	511.796	6.668	50	50	KKGA	
O=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Br)cc1	150350581	QLJSZYLHPITLGY-FJEPWZHXSA-N	645.145	7.039	50	50	KKGA	
O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc(Cl)cc1Cl	1953780	AMSAXIRAQZWPCL-QOMWVZHYSA-N	503.183	5.437	50	50	KKGA	
C=CCOc1ccc(Br)cc1C(=O)N/N=C/c1cc(Br)ccc1OCCCC	2506271	CAWXCNUHIPDQNG-ZVHZXABRSA-N	510.226	5.719	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1	2521769	BTJFHTOMRGDEGD-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4229787	GNZGNUNCNMHYMZ-DPNNOFEESA-N	571.054	6.882	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1	4282058	VZPNQGLZDDBUOS-XZVOTRMESA-N	518.617	6.399	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Oc3ccccc3)Oc3ccccc3)cc2OCC)cc1	4327433	JNSUZUYLKAXADX-PPFNPFNJSA-N	568.626	6.028	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1OC	4360064	VHMQYFHBRHTKDR-QPXLFSGGSA-N	567.425	6.301	50	50	KKGA	
CSC1=NC(c2ccc(Cl)cc2Cl)=N[C@H](O)[C@@H]1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101015646	BDOVNZCRNMXEPD-XTEPFMGCSA-N	550.471	6.196	50	50	KKGA	
c1ccc(P(c2ccccc2)c2ccccc2CN[C@@H]2CCCC[C@H]2NCc2ccccc2P(c2ccccc2)c2ccccc2)cc1	169676991	OBHPYVNBXWUKNY-NCRNUEESSA-N	662.798	7.394	50	50	KKGA	
COc1ccc(O[C@@H]2C=C3O[C@@H](C[C@H]3O[Si](C)(C)C(C)(C)C)[C@@](C)(Sc3ccccc3)C(=O)[C@H]3OCC[C@H]23)cc1	1501069294	DRYDIQJYPWJVAU-HMFGJRMTSA-N	582.835	7.045	50	50	KKGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1OCc1c(Cl)cccc1Cl)C(O)(c1ccccc1)c1ccccc1	2098463	CNQQEHIJEHHZNW-KBVAKVRCSA-N	550.398	5.867	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccccc1Cl	2391600	SXQMMIZDLDZDDV-UVHMKAGCSA-N	512.374	5.516	50	50	KKGA	
COc1ccccc1OCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530589	OQENVGFGQNZRKO-FJEPWZHXSA-N	523.372	5.904	50	50	KKGA	
O=C(CCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1	4527790	AQDBORPZKLUVOI-CQFWSYKGSA-N	692.408	6.750	50	50	KKGA	
c1ccc(C(O[Si](c2ccccc2)(c2ccccc2)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1	169817590	ZJKUUKILWUTUBE-UHFFFAOYSA-N	532.759	7.924	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3c(F)cccc3Cl)nnc2-c2ccccc2)cc1	2337510	SUMXMJHCQQGGGX-RWPZCVJISA-N	509.994	5.368	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)c(OC)c2)cc1	2529711	LSRWJXOOUNVFME-RWPZCVJISA-N	501.366	5.774	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(=O)c1cccc(Br)c1	4232327	FHZDNVLUUKPWNZ-UXHLAJHPSA-N	608.470	5.242	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccccc2)c(OC(=O)c2ccccc2)c1)c1ccccc1	4292885	XGDGNGVODPKAML-GOJREDGKSA-N	570.601	6.468	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	4365699	LMSZJMSXCWPUHN-JOXMEQDKSA-N	673.936	8.428	50	50	KKGA	
CCCCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCCCC	4527877	MGMOUBCFDYNYED-RSVUCGLWSA-N	694.509	7.901	50	50	KKGA	
CCOC(=O)c1c(NC(=S)NNC(=O)c2cc3c(s2)CCCCC3)sc2c1CCCCCC2	20168489	YDGKKXIKAPFJDK-UHFFFAOYSA-N	505.731	5.546	50	50	KKGA	
CCCCCn1nc(C)c(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)c1C	25575119	YJKHNAGWFKLTKT-RDRPBHBLSA-N	531.686	5.189	50	50	KKGA	
CCCCCCCCCCCCSc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CSc1ccc(Cl)cc1	100932872	KAKUHEAIRLYFMV-ZTKZIYFRSA-N	550.190	8.504	50	50	KKGA	
CC[C@H](O)CCCC[C@](C)(O)[C@H](O)[C@@H]1C[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C=C[C@H]2[C@@H]1CCO	169834885	ZJRBBWWIDUEWCS-APCJLFGTSA-N	524.859	5.667	50	50	KKGA	
O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2nc(-c3cccc(P(=O)(c4ccccc4)c4ccccc4)c3)nc(-c3cccc(P(=O)(c4ccccc4)c4ccccc4)c3)n2)c1	1857775458	RDVGOMWIWCMKAM-UHFFFAOYSA-N	909.903	9.791	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1cc2ccccc2cc1O)c1ccc(Cl)cc1	2530639	YSCKSBYOVOLQNO-CCVNUDIWSA-N	523.770	5.944	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc(Cl)c2Cl)cc1	2531650	ZGXSURBDLRSHAC-KKMKTNMSSA-N	552.208	5.513	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(C)cc1	4230059	VPMXVTBPMNFHPG-FLVUUCOMSA-N	538.600	5.719	50	50	KKGA	
Cc1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Sc2sc(C)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)o1	97976858	BDAYAGJJRUGUET-UHFFFAOYSA-N	734.867	8.138	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2C)cc1	102288884	IJLCEVSTQGXNKU-DNGXXSEMSA-N	520.758	8.926	50	50	KKGA	
COc1cccc(P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1-c1c(OC)cccc1P(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1	169731046	IMUHNRWTDUVXOU-UHFFFAOYSA-N	694.836	9.355	50	50	KKGA	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1c(C[C@@H](Br)CBr)cc2c(C)cc(=O)oc2c1C	216052381	KHQDREDSZQHPLL-ZLXGRDSLSA-N	603.348	5.956	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)C[C@@H](C)Cl)CC[C@]4(C)[C@H]3CC[C@@]21C	1857524905	XROACRVMHWKIOK-KFXFXOLNSA-N	651.008	9.928	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC	2542802	GZMMYGATVRWEOE-KVSWJAHQSA-N	595.233	5.081	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2543701	RSKNZNYFAABXSG-DPNNOFEESA-N	563.437	6.954	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1	2544381	VAIGPWMANJKFFH-AJBULDERSA-N	557.628	5.178	50	50	KKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)c1cccc(NC(=O)C(C)C)c1	8456115	OEJHFSJAGDHONI-ATZGPIRCSA-N	519.432	6.957	50	50	KKGA	
CCc1c(C)sc(NC(=O)/C(C#N)=C/c2cn(Cc3ccccc3)nc2-c2ccc(OC)cc2)c1C#N	20191306	DMQNUQPBUBHKQV-HYARGMPZSA-N	507.619	5.957	50	50	KKGA	
CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2[C@H]1CC(=O)[C@]1(OCc3ccccc3)C[C@H](C=O)[C@@H]3CC[C@H]([C@@H]31)[C@@]2(C)O[Si](C)(C)C	169833746	LSEXDLJOHMHHCZ-LAKDNYOASA-N	627.027	8.439	50	50	KKGA	
Clc1c(P(c2ccccc2)c2ccccc2)c(-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c2ccccc2c1Cl	218221656	IHTVKJFVQWZLKM-UHFFFAOYSA-N	691.578	10.483	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Cl)CCC)CC[C@]4(C)[C@H]3CC[C@]12C	253499373	FRORSYDIKBYDEQ-UTIBMMPFSA-N	505.227	9.635	50	50	KKGA	biogenic
CC(=N\CCCP(c1ccccc1)c1ccccc1)/C(C)=N/CCCP(c1ccccc1)c1ccccc1	257373363	YBIQYOIZUIMNQU-ZRBLUKEISA-N	536.640	6.954	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1	2262269	SHRJDPLFWDYDKX-ZMOGYAJESA-N	506.122	5.572	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc1	2531842	KNQCUGPXESRTMN-FADJLKOXSA-N	544.607	6.654	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4329782	FJDSAEWKYNRRPU-YDJQKXNPSA-N	587.426	5.805	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1OC(=O)c1ccccc1	4527740	GQFOEYLHKLTVKJ-DNJOOXRZSA-N	650.688	5.303	50	50	KKGA	
CC[C@@H](C)c1ccc(NC(=S)NNC(=O)CCCCC(=O)NNC(=S)Nc2ccc([C@H](C)CC)cc2)cc1	5949803	WOGJWDFEOSHNOD-WOJBJXKFSA-N	556.802	5.609	50	50	KKGA	
Cc1cc(=O)oc2c(C)c(OC(=O)CCCCCNC(=O)OCc3ccccc3)c(C[C@H](Br)CBr)cc12	150403065	CIRJWZUXIQKRAW-QFIPXVFZSA-N	637.365	6.503	50	50	KKGA	
CCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CCCCCCCC)CC[C@@H]4[C@@H]3C[C@H](Br)[C@@]2(Br)C1	253506977	ZKUCDSCKSARUCE-KUMYCKIHSA-N	826.968	15.850	50	50	KKGA	
CC(C)(C(=O)NNc1nc2ccc(Br)cc2s1)c1csc(-c2cc(F)ccc2F)n1	1875352279	ZSEWTFATVFLBJC-UHFFFAOYSA-N	509.401	5.881	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(Br)cc2)N1	1234793	YCJYCMQAKVLYIX-XMMPIXPASA-N	550.503	6.461	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)C(=O)Nc1cccc(Cl)c1Cl	2518467	DUOKSGCCFACGFT-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1	2521834	PHHIGSOEVDLWGD-OKCVXOCRSA-N	536.419	5.724	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4335837	LIESBVBMZDVZEV-AABVJFSESA-N	634.299	7.462	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)c(OC)c2)ccc2ccccc12	4355092	SOMXXEAOMXHKKZ-BIZUNTBRSA-N	524.573	5.334	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1ccccc1)C(=O)Nc1cccc(Cl)c1Cl	102316482	CIHODJYPZFLDQN-RPPGKUMJSA-N	521.198	5.424	50	50	KKGA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Cl)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	118918049	YHFMMZUOMCRTSB-VNDOOHGZSA-N	521.295	10.208	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3Cl)nnc2-c2ccc(Cl)cc2)cc1	2354556	OYIBKPQGRZBZSR-UVHMKAGCSA-N	541.420	5.700	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)cc2OC)cc1	4229988	HVNSEOVOHDMBON-HNSNBQBZSA-N	605.485	6.538	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Br)cc3)cc2OCC)cc1	4302355	LQPNRYVCQVMXMK-ZTLXJKOPSA-N	569.452	5.773	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1	4302840	UTXGZOHBPBTYSF-CSBVJMGMSA-N	566.235	5.901	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)c(OC)c2)cc1	4303362	DBPGGTFHFUTCFU-OKCVXOCRSA-N	529.420	6.093	50	50	KKGA	
O=C(O)/C(NC(=O)c1ccccc1)=C(/c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100470443	YETXCTDLKKVEQC-QNEJGDQOSA-O	528.568	5.864	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4ccc(COc5ccc(Cl)cc5)cc4)cc3)sc2c1	102307141	DVYHAVLHXSLQCL-KVAAJVFYSA-N	605.499	7.779	50	50	KKGA	
CCCC[Sn](CCCC)(CCCC)c1cocc1CO[Si](C)(C)C(C)(C)C	169794894	NSGLDJRHMPTRSE-UHFFFAOYSA-N	501.416	7.858	50	50	KKGA	
Cc1cc(Br)ccc1NC(=O)CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239203363	SFGVSKXRNGQQKD-YZEAIEHJSA-N	605.165	5.034	50	50	KKGA	
COc1cc(CNC(=O)CCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)c2c1OCO2	1848444223	YJDZGWAGONHGFW-UHFFFAOYSA-O	570.646	5.603	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	2520007	AWFQQTGCBIETTN-PPOKSSTKSA-N	530.628	6.671	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2cc(C(C)C)ccc2C)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521775	XSJXTRKBEZABIM-IBBHUPRXSA-N	543.447	6.572	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(C)c(C)c2)cc1	2531546	RAYNPRYISGNDMU-RWPZCVJISA-N	525.399	5.213	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CCCC3=O)sc2c1CCCC2	3668418	UCXZQFXRGRSOPQ-QFIPXVFZSA-N	518.595	5.017	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)cc([N+](=O)[O-])c1OC(=O)c1cccs1	3672542	OCHPLZVCEYWRFT-LFVRLGFBSA-N	547.545	5.076	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1cc(Br)ccc1OCc1ccccc1)c1ccc(Cl)cc1	4527753	ACZHIVYCOBSDFS-KPGMTVGESA-N	642.731	7.427	50	50	KKGA	
COc1ccccc1/C=N/NC(=O)CCn1c2ccc(I)cc2c2cc(I)ccc21	4528081	JSQODKPDDPCMFU-VULFUBBASA-N	623.232	5.553	50	50	KKGA	
CCCCCCC(=C/c1ccccc1)/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/C(=C/c1ccccc1)CCCCCC	4771175	FOVDUZMLIRPKAK-GKDGUQIJSA-N	626.930	10.419	50	50	KKGA	
COc1ccc(O/C=C/[C@@]23O[C@@H](C[C@@H]2O[Si](C)(C)C(C)(C)C)[C@](C)(Sc2ccccc2)[C@]3(O)C2=CCCO2)cc1	196136957	RHGHJQZRJCGBPL-NDSXLQIXSA-N	582.835	7.106	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(SCC(=O)c3cc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	2847225	LHQACQZADJOYSN-HHHXNRCGSA-N	558.656	6.140	50	50	KKGA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4330482	OJZJWKPDWXLUQV-SEOLQJCDSA-N	611.865	7.003	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OC)c(OCc4ccccc4)c3)n2-c2ccccc2)cc1	100342388	WKLVRKWKNLOMGN-FMFFXOCNSA-N	579.682	5.773	50	50	KKGA	
COO[C@](OC)([C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O)C(c1ccccc1)(c1ccccc1)c1ccccc1	150349165	QMKRATGFJFGOMM-KIEABUBRSA-N	657.727	5.682	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1	150593276	OBDZTBJXBMTTBV-WAJJMWJGSA-N	836.534	7.608	50	50	KKGA	
CCCC[Sn](CCCC)(CCCC)[C@@H]1O[C@H](CC)[C@H](CC)[C@H](CI)O1	169819641	IQUDTSMKMAHYIZ-XLTYMBKCSA-N	573.188	7.356	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H]2C[C@H]3[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1	169837626	JWRJIKYNFYCASB-LZFZBCMKSA-N	707.034	7.117	50	50	KKGA	
C=C(O[C@@H](C)[C@@H](C)O[Si](C)(C)C)c1ccc2ccc(C(=C)O[C@H](C)[C@H](C)O[Si](C)(C)C)cc2c1	169838466	MZJUGGQKHQRENX-ZDNVTZCJSA-N	500.828	8.071	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	257355710	CEQDUQUVPZBDDR-MTJUZFGLSA-N	546.472	8.360	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)[C@H](Br)C(=O)[C@@H]1[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12	257356666	JORIUVUQFBFOKU-KGCLASBESA-N	523.596	7.592	50	50	KKGA	
C=CCOc1ccc(Br)cc1C(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1	2506311	LGUVCMZUCIDPQL-LQKURTRISA-N	539.382	5.014	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)c1sc2ccccc2c1Cl	4209989	KWUKUKURGWHTSF-VWJSQJICSA-N	623.912	7.227	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4259776	BYOZIJIXOWBGJU-LLKOYHOCSA-N	551.046	6.689	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(C)cc2)cc1	4259899	FBEWHVXTLQLIPM-DPNNOFEESA-N	613.468	5.626	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1ccccc1Cl	4327418	BTRTULDMAHUTDO-PJAVDKHJSA-N	531.790	5.248	50	50	KKGA	
COc1ccc(-c2nn(Cc3cccc(Cl)c3)cc2/C=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)cc1OC	20394657	JJJQZSQPPPOXMJ-OEAKJJBVSA-N	527.024	6.432	50	50	KKGA	
Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1	95577875	PANFWPQOVGEWSD-GOSISDBHSA-N	550.018	6.325	50	50	KKGA	
C[C@@H]1CC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=NN1CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101013026	UDOFCYVNFNWPEN-PGUFJCEWSA-N	634.744	7.382	50	50	KKGA	
N#CC1=CN2[C@H](C=C1)[C@H](C(=C(C#N)C#N)c1ccccc1)[C@@H](c1ccc(Br)cc1)[C@@H]2C(=O)C1CC1	226918092	ZMPYJEBDZFLRSN-YULOIDQLSA-N	521.418	5.659	50	50	KKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C/C(=N\NC(=O)c5ccncc5)CC[C@@]43C)[C@H]1CC/C2=N/NC(=O)c1ccncc1	257372823	LTANJFVUAIWDNA-DJGDMIEASA-N	526.685	5.391	50	50	KKGA	
Cc1cccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)c1	2530160	OVOVMQAMDOFCGW-FJEPWZHXSA-N	507.373	6.203	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)sc2c1CCCC2	4335798	HSJLPLJIZQHCIS-JEPNHJGPSA-N	639.686	5.331	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4ccc(Cl)c(Cl)c4)cc3)sc2c1	102306920	BGRKRDZDWZQQHD-KVSWJAHQSA-N	533.820	6.853	50	50	KKGA	
O=C(O)c1cccc2c1N[C@H](c1cccc(Br)c1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	245236950	XAXWAUYMIPGHTD-SUHOFRIBSA-N	559.869	7.094	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(OCc4ccc(Cl)cc4)cc3)cc2)cc1	2530454	MRQGVTKZTROBGH-UXHLAJHPSA-N	534.037	5.792	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1	2543288	HTRWKDGVKQGRJE-OKCVXOCRSA-N	515.953	5.118	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4sc5ccccc5c4Cl)cc3)cc2)cc1	2552824	LEHFDYGEYKXNAH-DPNNOFEESA-N	555.055	7.425	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1cccc(Br)c1	2566897	VLCAVNPQKLUOEC-FDAWAROLSA-N	559.416	5.873	50	50	KKGA	
CCCCOc1ccc(/C(CC)=N\NC(=O)c2cc(-c3ccc(CC)cc3)nc3c(Cl)cccc23)cc1	20572504	LOFCWJXRHHJQBD-BFYITVNDSA-N	514.069	7.841	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2sc3cc(OC)ccc3c2Cl)cc1	102307079	IJCCFJJVLCFFLM-AJBULDERSA-N	543.129	8.154	50	50	KKGA	
COCO[C@H]1C[C@@H]2[C@@H](C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2CCOCc2ccc(OC)cc2)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]12	169833626	KJBYZCXYMOCTSX-WQGJGLRVSA-N	773.216	9.609	50	50	KKGA	
N#CC(C#N)=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@@H]12	245284206	QQPIYUDJYPYGNB-GJZXTFMBSA-N	503.605	7.180	50	50	KKGA	
C/C(C=NNC(=O)[C@H](NC(=O)c1ccccc1)c1nnc(O)c2ccccc12)=C/c1ccc(C(C)C)cc1	252679502	NKPMPRDLDNFBDW-KRFAQFILSA-N	507.594	5.135	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1cccc2ccccc12	2543287	PJHRYYIMIUJPCP-WKULSOCRSA-N	506.345	5.455	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1	2543948	BUEMLCCJMNCGRR-FYDYWCEBSA-N	531.790	5.248	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2571670	WFTFAEUTJSXBTN-FDAWAROLSA-N	514.965	5.764	50	50	KKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)c1	3113949	SDKWGRBIQLAPAA-RWPZCVJISA-N	556.400	5.471	50	50	KKGA	
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4209670	CCEVISVVCHJNFY-FABQOPTDSA-N	625.135	6.659	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCCC)cc1	4287136	TYRBVGHBSDCZIL-UXHLAJHPSA-N	551.437	5.715	50	50	KKGA	
C/C(=N/NC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12)c1cccc(NC(=O)C(F)(F)F)c1	20572521	UAQOOLIYKWWLES-UHIZKJEFSA-N	510.903	6.210	50	50	KKGA	
C[C@H](I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95682062	NUNKCHDMLFIONG-VKHMYHEASA-N	538.032	6.574	50	50	KKGA	in-vitro
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI	150341310	DBXLDZXWSFMBRB-UHFFFAOYSA-N	774.040	9.362	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2c(Br)cc(C)cc2Br)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	150350209	GCVWUYKUSLUJEZ-KKMKTNMSSA-N	621.238	5.185	50	50	KKGA	
COc1cc(SC)c(OC)cc1/C=N/NC(=O)c1scc2c1NC(=O)C2(c1ccccc1)c1ccccc1	685943884	GVSWLKQXDCACEA-OKCVXOCRSA-N	543.670	5.538	50	50	KKGA	
CCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4OCCC)ccc32)cc1OC	1775975624	DNHVFYBSJNPMLV-NDEPHWFRSA-N	514.578	5.710	50	50	KKGA	
COc1cc(OC)c([C@@H]2C(C#N)=C(N)N(c3cc(C(F)(F)F)ccc3Cl)C3=C2C(=O)CC(C)(C)C3)c(OC)c1	667604	LYYVDDCCADAGIN-HSZRJFAPSA-N	561.988	6.325	50	50	KKGA	
Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)s2)cc1	1749883	NDAZIRXWBBMQEI-DHRITJCHSA-N	508.698	5.184	50	50	KKGA	
O=C1Nc2ccc(Br)cc2/C1=N/NC(=O)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1	1810930	ZWNQXHMMHYXTEH-UHFFFAOYSA-N	550.800	5.158	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1Cl	1818545	MBBZFMMRHVDUNG-UVHMKAGCSA-N	516.841	6.137	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1	2360826	HGFGNRZVXUDNNB-XODNFHPESA-N	530.868	6.445	50	50	KKGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530153	TYJKSWDBJCKFBO-IPPBACCNSA-N	538.343	5.803	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)c1	2531507	JWKULXHUIAYQOY-VVNQULFPSA-N	587.470	6.473	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1	2544290	YXLDWSUJXPLRRZ-VTNSRFBWSA-N	576.392	5.521	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1	2571706	CHVBENWNNHZFHW-KKMKTNMSSA-N	507.757	5.404	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@@H](C)C4)cc2)cc1	4230080	HMBCWAFJPHZAKL-OISBRLEKSA-N	591.686	5.146	50	50	KKGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4282908	QXWUGEVLWZOTJP-RWPZCVJISA-N	521.982	5.261	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@@H](C)Oc1ccc(Cl)cc1	4283368	FQKCMNHPCKRCHT-NKZWWHGNSA-N	515.791	5.548	50	50	KKGA	
CC(C)[Si](OC/C=C(\CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)(C(C)C)C(C)C	169833835	HZADQFXQWZHOQF-UBNLHSFESA-N	651.090	9.395	50	50	KKGA	
O=C(O[C@H](CCCl)C(=O)c1ccc(F)cc1)c1ccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)cc1	229848191	QPLKZPTUMFSLFP-VCWDAVCJSA-N	548.010	5.936	50	50	KKGA	
COc1cccc(NC(=O)CSC2=C(C#N)[C@H](c3ccc(OCc4ccccc4)cc3)C3=C(CCCC3=O)N2)c1	1322038	WSYHEDADNSFLCH-PMERELPUSA-N	551.668	6.075	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2	2529718	VJRGUFQGFMVACI-VWJSQJICSA-N	577.376	5.924	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)Cc2cccc3ccccc23)cc1OC	2544315	VORKILCFWPYDFL-OCSSWDANSA-N	547.405	5.532	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(C)c2)=C(C#N)[C@H]1c1cccs1	59735228	QRWBHORHIPJNRG-SANMLTNESA-N	530.675	5.772	50	50	KKGA	
FC(F)(F)CCC[Si](CCC(F)(F)F)(CCC(F)(F)F)O[Si](CCCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F	225888283	XWYOVEKWUQJEDA-UHFFFAOYSA-N	682.579	11.389	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1c(F)cccc1Cl	1771729	DOQMXYVLRIZHEQ-UVHMKAGCSA-N	500.386	5.623	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1OCc1ccccc1	1850260	SUWFNNVAYTYTHL-ALQBTCKLSA-N	598.128	6.726	50	50	KKGA	
CCSc1ccsc1[C@H]1C(C#N)=C(N)N(c2cc(C(F)(F)F)ccc2Cl)C2=C1C(=O)CCC2	2895293	IHWDQNGJXKGDDZ-IBGZPJMESA-N	510.006	6.837	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4287292	WWGUXFLWRCBZFS-LVVSAXEESA-N	584.628	6.710	50	50	KKGA	
Cc1cccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)c1	4355022	QDUREYMJPHPKPV-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
O=C(CCCCCCCCCCC(=O)NN=Cc1ccc2c(c1)CCC2)NN=Cc1ccc2c(c1)CCC2	25691792	BMBXCYQILKFNFZ-UHFFFAOYSA-N	514.714	6.165	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OCC)c1	102275478	MUPTWYPPZDTWFJ-STKMKYKTSA-N	553.700	5.800	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1	102281775	GTFBKNAEMXKGQD-WEMUVCOSSA-N	589.571	7.837	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)c1	2531404	ZCZJSCSCAPRNLM-UVHMKAGCSA-N	528.790	5.027	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532302	QWHCWILHRXQSIT-KCSSXMTESA-N	508.961	6.395	50	50	KKGA	
O=C(Oc1ccccc1/C=N/NC(=O)c1ccccc1OCc1ccc(Cl)cc1)c1ccc(Cl)cc1	2544136	LXCDGMUQXPIOGB-KBVAKVRCSA-N	519.384	6.556	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1COc1ccc(Br)cc1Cl	2759902	ZDGCGKQJKZCNET-VVEOGCPPSA-N	589.273	7.071	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4259180	HYDXQQDHDHZKDO-VVNQULFPSA-N	587.470	6.473	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4259834	PQFMDNQQJZGQGT-ISMWXXISSA-N	617.500	5.219	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2OC)cc1	4296221	WWONCHWDGBTBGZ-YIMFCOJYSA-N	568.626	5.810	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1OC	4330423	BVBUWPIFNOJJBG-IDBQEEKWSA-N	548.595	6.147	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(Cl)cc3Cl)cc2OC)cc1	4330441	LGZFUXKYWYWLNA-WKULSOCRSA-N	531.392	5.539	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/c1c(Cl)cccc1Cl	4528038	IGVWRZLLOKJJAU-KKMKTNMSSA-N	662.096	6.851	50	50	KKGA	
N#CC1=C(N)N(c2nnc(SCc3ccc(Cl)cc3)s2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1	12374803	ZEZABPKCEANJIZ-HXUWFJFHSA-N	507.044	5.184	50	50	KKGA	
CCCCC[C@H](Br)[C@H](Br)C[C@@H](Br)[C@@H](Br)CCCCCCCC(=O)O	146101883	HTORNZPNCYXGMR-MWDXBVQZSA-N	600.068	7.826	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CI)OC(=O)CCCCCCCCCCCCCCC	150345181	JJKDQFHYOKPMCL-XIFFEERXSA-N	678.821	11.839	50	50	KKGA	
O=C(NC(=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccco1	169715623	DHWSQRLHZYVQRY-UHFFFAOYSA-O	683.642	10.022	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1cccc3ccccc13)N2	229946579	HATBGVIBXSBWJO-LJIDESGUSA-N	529.061	7.989	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](OC(=O)CI)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257348346	DSPKLFAHUQYUBD-FRUHYXRUSA-N	596.678	9.091	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(N(C)C)cc3)nnc2-c2ccc(Cl)cc2)cc1	2338086	JRXALXHLQSECGV-LQKURTRISA-N	505.047	5.205	50	50	KKGA	
C[C@H]1CC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=NN1CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101013027	UDOFCYVNFNWPEN-DHUJRADRSA-N	634.744	7.382	50	50	KKGA	
CCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239308961	HBXJPCOGFXIIIE-JXYJOFSCSA-N	541.280	5.235	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(F)cc2)cc1	2542480	CKDXWWLYCPLZRM-RWPZCVJISA-N	529.362	5.125	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4209802	HEFMZXCMTGFOMQ-ROZPFKJRSA-N	529.017	6.845	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4230023	SJEFRLRXTKGSIJ-MWBNBJEGSA-N	641.105	6.432	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1ccccc1)C(=O)Nc1cccc2ccccc12	4283516	NXRINETUAXTFRU-LQKURTRISA-N	502.368	5.270	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1cc(Br)ccc1OCc1ccccc1)c1ccccc1	4527698	CPHTYBNBKDJBEX-KBVAKVRCSA-N	608.286	6.774	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1	4527883	YDFXTBWQRDOCEY-FCUXNWHZSA-N	664.803	7.193	50	50	KKGA	
O=C(c1ccc2c3c(cccc13)CC2)[C@H](Br)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	8383113	ORMCEEJWQQDBLG-JGCGQSQUSA-N	536.429	6.836	50	50	KKGA	
Cc1ccc(S(=O)(=O)NNC(=O)C23CC4C[C@@](c5ccccc5)(C2)C[C@@](c2ccccc2)(C4)C3)cc1	100472867	LHKQOWZXSUYMAP-NHLNYBKXSA-N	500.664	5.165	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	102280735	OWLOTIYCJRYQAN-KVQDIILNSA-N	575.621	9.924	50	50	KKGA	
CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@@H]23)n1	214484062	ANZTVNGXTAGOQI-MXSMSXNCSA-N	533.211	5.326	50	50	KKGA	in-vitro
O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21)N1CCOCC1	239403193	RPKFLXZAMGAPFG-YWAOTASRSA-N	628.976	6.868	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2530121	AGIKJYNHHUHMNS-AMVVHIIESA-N	572.242	6.657	50	50	KKGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)COc3ccc(OCc4ccccc4)cc3)c2)cc1	4360291	ITRLRNZOBMDUIC-ZCTHSVRISA-N	510.546	5.023	50	50	KKGA	
O=S(=O)(O)[C@@H](c1ccccc1)[C@@H](n1nnnc1-c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100725695	DESQZLHOVRXFSD-WEZIJMHWSA-O	591.653	5.462	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCCC)cc2)c(OC)c1	102288810	CYHDCAYWXBRXNL-JJNGWGCYSA-N	552.756	8.245	50	50	KKGA	
C=C[C@](C)(C[C@@H](OCOCc1ccccc1)[C@]1(C)C2=C(CC=C2O[Si](C)(C)C)CC[C@H]1C)/C(=C/C)O[Si](C)(C)C	169830398	ZNOVZQTUWMTAFB-JONQLKPXSA-N	582.974	9.756	50	50	KKGA	
CCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC)cc4)ccc32)cc1OC	1775977597	VODDXBINBWJWBQ-MHZLTWQESA-N	500.551	5.320	50	50	KKGA	
Brc1c(C(Br)Br)cccc1C(Br)Br	3132358	CVEIWLXYEJNDAY-UHFFFAOYSA-N	500.648	6.026	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Br)cc3)cc2)cc1	4258958	QSCKLIPNJRTCRO-KCSSXMTESA-N	599.441	5.318	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4302885	FJBLQOGEECEXHU-PUHLOBNQSA-N	632.283	7.268	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)c(O)c1	9020068	WQEYJZHUUFWRJQ-MUFRIFMGSA-N	522.074	5.532	50	50	KKGA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	25584380	RQIHZUGTBTVCAF-AYLNWMBDSA-N	513.402	6.345	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccc(C)cc3)s2)cc1OCc1ccccc1	101504514	NEZNEAQOHSUSFX-RWPZCVJISA-N	550.731	5.969	50	50	KKGA	
CC[C@H](C)O[Si](O[C@@H](C)CC)(O[C@@H](C)CC)O[Si](C)(O[Si](O[C@@H](C)CC)(O[C@H](C)CC)O[C@H](C)CC)O[Si](O[C@H](C)CC)(O[C@H](C)CC)O[C@H](C)CC	247515682	JTMGSJWZRADOSX-CXQYLZEASA-N	833.411	10.248	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)n2-c2ccccc2)cc1	2269167	PZZPKFGLTJVTKA-MUFRIFMGSA-N	549.056	6.036	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2553176	OBRPADMUSKZQNK-VULFUBBASA-N	501.764	5.484	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(C)cc2)cc1	4259605	TVHCUCAUCWHXMW-OGLMXYFKSA-N	509.400	5.920	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1Cl	4261184	JHOANYXUFBMXOQ-LGJNPRDNSA-N	500.780	5.079	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1	4360119	BUEMLCCJMNCGRR-PJAVDKHJSA-N	531.790	5.248	50	50	KKGA	
COc1cccc(NC(=O)CSC2=C(C#N)[C@H](c3ccco3)C(C(=O)Nc3ccccc3F)=C(C)N2)c1	4619691	NKNLGZBUXSMTOI-RUZDIDTESA-N	518.570	5.134	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)cc1	102282138	KEWKHGUSLITTJP-MDAYZVFASA-N	615.653	9.389	50	50	KKGA	
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	102316032	GVUSHQUPHNQLLC-FDAWAROLSA-N	578.046	5.270	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Br)CCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	253502725	UAMJDBHGEBLGGF-OZARXNDCSA-N	579.773	10.898	50	50	KKGA	
C=C(C)[C@H](c1cc(C(=O)OC)c(C=O)o1)[C@@H]1C[C@](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(Sc2ccccc2)C(=O)O1	257358497	UUTCRHLQTVDPPQ-GKOSXSBTSA-N	682.911	7.352	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(Br)cc1Cl	649410	HXMNZZNLIUQMDY-JOCHJYFZSA-N	515.791	5.505	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(Br)c3)nnc2-c2ccccc2)cc1	1813310	LNSCSFKNCNEZFN-JVWAILMASA-N	536.455	5.338	50	50	KKGA	
CCSc1sccc1[C@@H]1C(C#N)=C(N)N(c2ccc(Br)cc2F)C2=C1C(=O)CCC2	2520986	MIUNKPYXDUQUNL-LJQANCHMSA-N	504.450	6.066	50	50	KKGA	
COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	2530335	HMZYFJDQRMHYIT-VTNSRFBWSA-N	563.393	6.204	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(C)cc1	4282587	IFVLTEVCJXSFIN-QZLBSSPJSA-N	508.574	5.807	50	50	KKGA	
C/C(=N\NC(=O)Cc1ccc(Br)cc1)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1	8400046	ULNXJMITVNVJKV-LQKURTRISA-N	514.807	5.203	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1cccc(C)c1	102274801	MYLPZOMBMHZYON-UZWMFBFFSA-N	572.544	6.464	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	102283402	VSYNPWZXJPBRCY-NJZRLIGZSA-N	519.513	8.364	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCCC)cc1	102283517	LEYQUUDTNONHIG-IWBSIUBASA-N	587.599	8.608	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	102301425	JJHONHUJPUADHZ-RWPZCVJISA-N	556.400	5.471	50	50	KKGA	
CC1(C)C(=O)[C@](C)([C@@H](Br)C(=O)c2ccc(Cl)cc2)C(=O)O[C@H]1c1ccc(Br)cc1	230005691	ADXWRPVULOFEOR-SPEDKVCISA-N	542.651	5.948	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OCCO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCCO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OCCO	257357963	QZSLCQTXBYBMTE-JLNLCKPESA-N	655.107	5.304	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(I)cc2)=C(C#N)[C@H]1c1ccccc1	1199190	NABWYIUEGUTBBG-JOCHJYFZSA-N	514.388	5.192	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	2188842	UPSAYCWEGKGGAU-AREMUKBSSA-N	558.704	5.855	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)ccc1OC(=O)c1ccc(Cl)cc1Cl	2529642	ACYCUBCHOGHOLF-KVSWJAHQSA-N	534.783	5.272	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1	4258788	CBGNFSYVIVAEIN-KCSSXMTESA-N	574.479	5.361	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1	4259125	QRJZRIQOTANSCY-BPYUFLDPSA-N	655.505	5.808	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1cccc(Br)c1	4282736	WJSHHJBMSGAKMC-BIZUNTBRSA-N	551.444	6.645	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C(C)C)ccc3C)cc2OCC)cc1	4326750	SBBRPDRWCZUIQX-BIZUNTBRSA-N	532.637	6.054	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4355709	PRDCHVOKVMFPHM-AABVJFSESA-N	634.299	7.462	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)ccc3F)nnc2-c2ccccc2)cc1	102292320	OWAIEPHJVRDPDF-RWPZCVJISA-N	554.445	5.477	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(Cl)cc1Br	648669	FWQIACLTQIKGGT-QFIPXVFZSA-N	515.791	5.505	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1OC(=O)/C=C/c1ccccc1	2521225	OUYJWTSXFXKGQC-NENKLWHESA-N	506.558	5.657	50	50	KKGA	
CCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4210276	IMVRFOGWRWLLAK-MUFRIFMGSA-N	507.011	6.256	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc1	4261287	ZYRUSQSDWBOBTR-QLQYKETESA-N	665.548	6.432	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	5344759	PSYQYLBEDUDNON-RDRPBHBLSA-N	564.461	5.593	50	50	KKGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)c(Cl)c3)c2[C@H]1c1ccc(OCc2ccccc2F)cc1	8854978	IFMPVMRFIRZHDC-QFIPXVFZSA-N	507.352	6.320	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	102317502	AYRNXEOMASTUKC-VMJBBSNPSA-N	550.236	6.201	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	169745824	SKNLXHRBXYGJOC-ZMHKPELYSA-N	861.062	8.511	50	50	KKGA	
C=C[C@@H](C)C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COCc1ccc(OC)cc1)C1SCCCS1	169836154	VIMXYJPFRWEPKP-ULDOEVFSSA-N	524.909	8.263	50	50	KKGA	
COc1ccc(C=NNC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1CSc1nc2ccccc2o1	252679637	PMRBQJBBNGNZCL-IERDGZPVSA-N	504.439	6.170	50	50	KKGA	
N#CC(=CNc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1	2049286254	RMHSRMJRIYCUHP-UHFFFAOYSA-N	518.860	6.473	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCc1ccccc1Cl	1144041	OICMQRMHJSDCCQ-JOCHJYFZSA-N	576.818	5.737	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C(C)C)ccc3C)cc2)cc1	4259031	OMDBOIHGUAFIFK-ZCTHSVRISA-N	502.611	6.046	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4287293	KIYSXRLMAUDXOG-IXORVSQSSA-N	501.764	5.239	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C(\C)c3ccccc3Cl)n2-c2ccccc2)cc(OC)c1OC	4531133	RWTYTDYHBMROCL-STBIYBPSSA-N	552.056	5.246	50	50	KKGA	
N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc(O)c2ccccc2n1	97961037	FWEFCBNJPBEXLW-XLNRJJMWSA-N	548.628	5.037	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)c(OC)c3)n2-c2ccccc2)cc1	97976889	DXOICCPSMFETTB-FMFFXOCNSA-N	579.682	5.773	50	50	KKGA	
C[C@H]([C]1[CH][CH][CH][C]1c1ccccc1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1	100032535	CCLRMNBAYBTJAO-GDLZYMKVSA-N	537.603	7.090	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccccc1OCc1ccc(Cl)cc1	102290935	VHYAMFCSTTWTES-ATZGPIRCSA-N	575.473	7.770	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2cc3ccc2CCc2ccc(c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)c2)CC3)c1	169731038	LYHOBZAADXPPNW-UHFFFAOYSA-N	688.876	9.554	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(C#C[C@]1(O)CO[C@@H](c3ccccc3)O[C@@H]1CCO[Si](C)(C)C(C)(C)C)[C@@H](O)C2	216534853	JWNMIGIXLSBPHC-GIXPZIASSA-N	500.752	5.434	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C	253502244	AFNDTSIACJAGSO-VTIREGEKSA-N	551.768	9.808	50	50	KKGA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]12C	257359122	YNWYOSBEGUAVTN-YSQNACAVSA-N	525.524	5.719	50	50	KKGA	
C[C@]1(C(=O)N/N=C/c2ccc(COc3ccc(Cl)c(Cl)c3)o2)CC1(Br)Br	2104806	QTYDJQJIBMMOCY-CWWREAOTSA-N	525.024	5.512	50	50	KKGA	
Cc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	2552631	CMKNJUQCJUICAV-VTNSRFBWSA-N	547.394	6.504	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(C)c(C)c2)cc1	4292378	RXTVLQZWTHNXHN-MUFRIFMGSA-N	539.426	5.603	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2)cc1	4295881	CJDSHLDHZGOSPH-QORSAKDVSA-N	538.600	5.801	50	50	KKGA	
COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc(OC)c1OC	4302313	HBINRHPFDSRXDC-KVAAJVFYSA-N	623.445	6.222	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	4330979	NFRSCHKAJIDNDH-IXORVSQSSA-N	501.764	5.239	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1	4331143	UCOOLVQSLZNHPP-RMHLZVGTSA-N	502.570	6.438	50	50	KKGA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	25623409	RMBCOIGWPVNXJG-AYLNWMBDSA-N	513.402	6.345	50	50	KKGA	
CCSc1sc(CC)cc1[C@@H]1C(C#N)=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C1C(=O)CC(C)(C)C2	27550698	GAHADKIURZUGEO-JOCHJYFZSA-N	508.669	6.272	50	50	KKGA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)[C@@H](Cl)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1	150416187	MFCCPOMYTAHMJZ-MGBGTMOVSA-N	658.276	9.329	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)[C@H](Br)C(=O)[C@H]1[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12	257356667	JORIUVUQFBFOKU-NQBDOKRDSA-N	523.596	7.592	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2521113	QPLRNBOMFJGQEN-OISBRLEKSA-N	533.411	6.797	50	50	KKGA	
CCOC(=O)c1c(NC(=S)NNC(=O)c2ccc(Br)s2)sc(C)c1-c1ccccc1	2858263	SIOLDXIQTUFUAW-UHFFFAOYSA-N	524.487	5.356	50	50	KKGA	
O=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1	2942106	FHSVSUMREGEJPP-IPPBACCNSA-N	501.302	6.574	50	50	KKGA	
Oc1ccc(C[C@H](CI)C[C@@H](CI)Cc2ccc(O)cc2)cc1	4086834	UEMOIPGZQHIYDB-IRXDYDNUSA-N	536.191	5.376	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(CCCC)cc3)cc2)cc1	4260473	KDLOIRLGLOGMRT-NJZRLIGZSA-N	502.611	5.956	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2C(F)(F)F)=C(C#N)[C@H]1c1ccc(Cl)cc1	6241708	SHFLPEHCHMHCFT-JOCHJYFZSA-N	505.949	6.016	50	50	KKGA	
CCOC(=O)c1c(NC(=S)NNC(=O)c2csc3c2CC[C@H](C)C3)sc2c1CCCCCC2	20168501	GAKILKVFPMKLJN-AWEZNQCLSA-N	505.731	5.402	50	50	KKGA	
O=S(=O)(O)[C@H](c1ccccc1)[C@@H](n1nnnc1-c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100725693	DESQZLHOVRXFSD-VTIYRKAUSA-O	591.653	5.462	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OCC)c1	102275779	KVMZXMNYYQEOSP-FEZSWGLMSA-N	524.702	7.464	50	50	KKGA	
O=C(N/C(=C(\Cl)c1ccc(F)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	102303230	PHGWIRSCZBBJGB-QOSDPKFLSA-O	536.994	7.115	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	257355711	CEQDUQUVPZBDDR-RKKKAKDSSA-N	546.472	8.360	50	50	KKGA	
Cc1ccc([N+](=O)[O-])cc1N1C(N)=C(C#N)[C@H](c2ccc(Br)cc2)C2=C1C[C@@H](c1ccccc1)CC2=O	2089795	DWMOHTHGNNSHCO-HRFSGMKKSA-N	555.432	6.364	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4209745	PRNZRGJDIQZOKQ-ALQBTCKLSA-N	624.147	7.264	50	50	KKGA	
Cc1ccccc1OCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4260557	KJAOILIXIJZXMY-FMFFXOCNSA-N	516.601	5.956	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)cc2OC)cc1	4365655	FOLHXGGHXUMBHT-QXUDOOCXSA-N	573.045	6.700	50	50	KKGA	
COc1cc2c(cc1OC)CN(C(=O)CSC1=C(C#N)[C@H](c3cccs3)C(C(=O)Nc3ccccc3)=C(C)N1)CC2	8442052	FMJYVHIVIYLETA-GDLZYMKVSA-N	586.739	5.418	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1	102280410	PRGZANBDUKJZBG-PPFNPFNJSA-N	577.593	9.153	50	50	KKGA	
C/C(=N\NC(=O)CCCCCC(=O)N/N=C(\C)c1ccc(NC(=O)c2cccs2)cc1)c1ccc(NC(=O)c2cccs2)cc1	150475358	YMCJEUHIZROJGC-BVDGQYGUSA-N	642.807	6.645	50	50	KKGA	
COc1ccc([C@@H]2[C@H](C(=O)OCc3ccccc3)/C(=N\NC(=O)c3ccccc3O)C[C@](C)(O)[C@H]2C(=O)OCc2ccccc2)cc1	254868952	XZIIAFVBBJPEML-DIWNFDCWSA-N	636.701	5.144	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	2521857	QMVVLXLOGXDWPY-OCSSWDANSA-N	551.983	5.263	50	50	KKGA	
CSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2cc(C)ccc2Br)C2=C1C(=O)CCC2	2910965	FEPXDWMJAXSLLT-HXUWFJFHSA-N	500.487	6.154	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4261261	RCOSCUMIDUOMBU-HNSNBQBZSA-N	563.017	5.534	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1	4292838	WMPFALKWDBUCPD-STBIYBPSSA-N	555.425	5.628	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cn1)C(N)=C(C#N)[C@H]2c1ccc(Br)cc1	8405485	BCJFSJYJJBFPLI-HXUWFJFHSA-N	528.248	5.547	50	50	KKGA	
C[C@H](CCC(=O)N/N=C\c1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	118916519	NSYXTAJIOOWVSE-QRAMQOFBSA-N	533.757	6.025	50	50	KKGA	
COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c2cc(Cl)ccc2OC)cc1OC	150367439	CPCGXGCAEJOLAR-VWJSQJICSA-N	652.940	6.278	50	50	KKGA	
O=C(N/C(=C\C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	169714385	ALCIZPKPJFFNDC-DMFHDPHMSA-O	707.708	10.469	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Br)Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492789	ZODHPXNJFNZLJV-IXPRSEOPSA-N	597.722	9.946	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	667669	ZTDIZNRKNRVPBK-PIKZIKFNSA-N	506.562	5.610	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccc(O)cc2O)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	2543782	FXUVBQLHHUFDPA-IBBHUPRXSA-N	565.365	5.607	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4209966	XZJSNMCLWFQPHY-NXYZXBHKSA-N	501.764	5.239	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)ccc1OC(=O)c1cccc(Br)c1	4355484	OUYBSPWUQCXRGO-PJAVDKHJSA-N	531.790	5.248	50	50	KKGA	
O=C(CCCCCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	4527588	CIMQUUNJAWXTMV-DBMXBCQFSA-N	687.580	7.373	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@@H]1c1cccnc1	12360550	AOCWTSWENFSRJF-HSZRJFAPSA-N	505.456	5.813	50	50	KKGA	
COCCOCO[C@H](CC(=O)N(C)OC)C[C@H](C[C@@H]1C=C[C@@H]2[C@@H](C[C@@H](C)[C@H]2OCc2ccc(OC)cc2)[C@@H]1CO)O[Si](C)(C)C(C)(C)C	169836876	LHFPEHBOSRNVME-LMWBXFCOSA-N	693.995	6.233	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Cl)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	253500171	YHFMMZUOMCRTSB-FOMZMZOFSA-N	521.295	10.208	50	50	KKGA	biogenic
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=NNC(=O)c5ccncc5)CC[C@@]43C)[C@@H]1CCC2=NNC(=O)c1ccncc1	253533500	LTANJFVUAIWDNA-VIDXGZSNSA-N	526.685	5.391	50	50	KKGA	biogenic
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1cc(Cl)ccc1Cl	2391639	XQKOKLGQYHCTKM-LUOAPIJWSA-N	525.175	5.608	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2-c2ccccc2)cc1	2506238	SOOKVNFKBPMXGK-HNSNBQBZSA-N	571.747	6.486	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)cc1	2553642	XVYUJVHWFIPMHZ-XODNFHPESA-N	507.801	6.154	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1	4258681	MUOKEGUYOOZEHL-KCSSXMTESA-N	573.443	6.085	50	50	KKGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4302978	FGDDNVYJVUUPFE-QNVXDBMFSA-N	608.409	5.451	50	50	KKGA	
CCOP(=O)(OCC)[C@@H](C)c1ccc(N(CCI)CCI)cc1	100434541	ASPMOJZVPSLGMQ-AWEZNQCLSA-N	565.170	5.690	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(OCC)cc2)ccc2ccccc12	102281272	GVZAEJHCQIFBOC-PNFNHJRFSA-N	572.790	9.389	50	50	KKGA	
Nc1ccccc1NC(=O)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	104218115	SECIBPJASLOJGJ-WGPBWIAQSA-O	542.599	5.473	50	50	KKGA	
COCOC/C(C)=C/CCC1(CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CCC3=CCC[C@@]4(C)[C@@H]3[C@H]4C2=O)SCCCS1	169831251	FQDXTOFUHSTABA-DGQDUTRTSA-N	609.027	9.022	50	50	KKGA	
O=C(Oc1ccc(/C=N\NC(=O)[C@H](Cc2ccccc2)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	245297223	QUWXRGKLZZFOLO-DJXXXBPLSA-N	866.454	8.014	50	50	KKGA	
Cn1c(=N[P+](Cl)(N=c2sc3ccccc3n2C)N=c2sc3ccccc3n2C)sc2ccccc21	263621382	DSJJMBSVFYVACI-UHFFFAOYSA-N	556.102	6.365	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)C2=C(P(c3ccco3)c3ccco3)CCC2)c1	1857524013	HZDRANYPWFNVCD-RUZDIDTESA-N	500.559	7.498	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	4232118	MEEIZZICBBETDN-KEIPNQJHSA-N	577.662	6.241	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4355375	DAPYSQYJLSEBOL-VLPDKPCNSA-N	601.497	7.042	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)ccc1OC(=O)c1ccc(Cl)cc1	4527826	WSDDQKOWMBFJSJ-NJHHXWHYSA-N	719.578	6.610	50	50	KKGA	
Cc1ccc(C(=O)Oc2[nH]c(-c3ccccc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	97983081	RIQHPTUVVDLFGE-UHFFFAOYSA-N	539.595	6.224	50	50	KKGA	
Cc1nnc(SCC(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)n1-c1ccccc1	102293151	WHDXJNYZNJUQHW-KBVAKVRCSA-N	525.609	5.689	50	50	KKGA	
CCCCCCCCCCOC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	169617039	OJPWKHHDOHXTPS-LRSLUSHPSA-N	571.350	6.411	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc(Br)cc1)N2	229850191	ZOQLLVCOPXRYKP-FRTMRTDSSA-N	557.897	7.599	50	50	KKGA	
O=C(O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Br)cc1)N2	229988299	LNVPUJUQFGAFCB-ASDZUOGYSA-N	559.869	7.094	50	50	KKGA	
O=C(O)c1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	245231531	FEWYYYBGTVKEFL-LFGRVDMKSA-N	570.967	6.148	50	50	KKGA	
CC1=C(C)C(=O)C(CCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O	261361088	HANBBEGOECDTMT-UHFFFAOYSA-N	551.731	8.296	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCc5ccc(Cl)cc5)cc4)ccc32)ccc1OCc1ccccc1	1775965299	SNOXMCMVWCHEIZ-DIPNUNPCSA-N	659.138	8.334	50	50	KKGA	
CCOc1ccc(NC(=S)NNC(=O)c2cccc(COc3cccc(Br)c3)c2)cc1	2795547	FXWLAXBAFCDHBP-UHFFFAOYSA-N	500.418	5.058	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1	4282850	JIGKCZDKNPXTLM-ZBVGTAKBSA-N	561.432	6.138	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(C)cc1	4283000	POYLZJZRSTYDND-DPNNOFEESA-N	585.016	5.217	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)ccc1OCc1ccc(Cl)cc1	4302531	DCYVUFMYYNQEJM-NJLKOBJSSA-N	502.998	6.389	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Br)cc3)cc2OC)cc1	4347205	MFINCWXIHSZZEA-SVMUSQEWSA-N	555.425	5.383	50	50	KKGA	
CCSc1sc(CC)cc1[C@H]1C(C#N)=C(N)N(c2ccc(Br)cc2)C2=C1C(=O)CCC2	5950081	WGEPJOQCQAUTLT-NRFANRHFSA-N	514.514	6.490	50	50	KKGA	
c1ccc(CSc2oc(-c3ccccc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100297298	AMENZOFVPFRTEO-UHFFFAOYSA-N	528.637	7.253	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1)c1ccc(-c2ccccc2)cc1	100853865	WAQBPGBWNSKOBM-IWBSIUBASA-N	531.685	6.851	50	50	KKGA	
CCCCCCC(=O)C/C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=N\NC(=O)c1cc2ccccc2cc1O	102309010	OSRJTODEHBYVPE-IFZQRFIDSA-N	591.752	7.570	50	50	KKGA	
O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1)c1ccc(-c2ccccc2)cc1	150648378	COFYODXRFUTJEH-ZTTYKKJNSA-N	637.324	5.676	50	50	KKGA	
CCOC(=O)C[C@@]1(O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OCc2ccc(OC)cc2)[C@H]1C	169835304	KBHYUNKQIYRJRI-HXIMOVACSA-N	606.832	5.224	50	50	KKGA	
N#CC1=C(N)Oc2cc(OC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)ccc2[C@H]1c1ccc(F)c(F)c1	1775975704	KJTWMNMEFLLJCU-MUUNZHRXSA-N	544.941	6.635	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(F)cccc3Cl)n2-c2ccc(Cl)cc2)cc1	2321161	JDECBKNHXMUZDT-XODNFHPESA-N	530.412	5.631	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4302766	BSXKKTGOLZULEG-OMUPBXIWSA-N	607.888	6.818	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc4ccccc4c3)cc2OC)cc1	4335727	VSZXGZNAKDHLRR-QCLOQBNLSA-N	512.562	5.384	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	5344782	UYTREFKTWVTROF-RDRPBHBLSA-N	533.993	5.124	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2ccc([N+](=O)[O-])cc2Cl)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	12360548	OXIQZFDCGWFPHA-RUZDIDTESA-N	514.925	5.782	50	50	KKGA	
C[Si](C)(C)[C@H]1[C@@H](CI)O[C@H](O[C@@H]2O[C@@H](CI)[C@@H]([Si](C)(C)C)[C@@H]([Si](C)(C)C)[C@H]2[Si](C)(C)C)[C@@H]([Si](C)(C)C)[C@H]1[Si](C)(C)C	198050539	UQHKHKJCGSNUHR-QXNXSZMUSA-N	899.195	11.573	50	50	KKGA	
CC(C)(C)[Si](O[C@H]1CC[C@@H]2[C@@H]3CC[C@@]4(C=O)OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)(c1ccccc1)c1ccccc1	257358720	VXWVVCDJWWAHRI-YPBWBEHDSA-N	558.835	6.449	50	50	KKGA	
COc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3cc(Br)ccc3O)c3ccccc3n2)c1	2089653	ZLQBFTXQGZFGKS-MZJWZYIUSA-N	506.356	5.151	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2532017	OZQPNMITSORDNE-KLPHOBTLSA-N	583.255	5.798	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4259207	AVRNPAMSTSYSAA-KCSSXMTESA-N	553.412	6.504	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(C)cc2)cc1	4283102	YEDYKYNLYZQJIT-KBVAKVRCSA-N	566.452	5.036	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4283124	SKNSNYRPGQMNEF-UXVJLIRGSA-N	573.045	6.455	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)cc1Cl	4295698	KKMIOBSPJWGXLN-LYIFJOSZSA-N	546.363	5.437	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)c(OC)c2)cc1	4355367	BNMHSNJHRARXQD-OKCVXOCRSA-N	545.419	5.929	50	50	KKGA	
COc1ccc(/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1Cn1nc(C)c(Br)c1C	20344394	WUQZITXUBROOHS-SRZZPIQSSA-N	507.432	5.790	50	50	KKGA	
O=C(OC[C@@H]1O[C@H](Br)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	205455264	WISFGQOOKBVKPD-NODASKEBSA-N	659.485	5.640	50	50	KKGA	
Clc1ccc(SC(=NC(=C(Sc2ccc(Cl)cc2)Sc2ccc(Cl)cc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1	254479116	SUWMESWTXJPNKD-UHFFFAOYSA-N	820.292	13.891	50	50	KKGA	
CCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc32)cc1OC	1857798505	KHXFPACDRVCPIE-VWLOTQADSA-N	571.449	5.232	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(Cl)c3Cl)nnc2-c2ccc(C)cc2)cc1	1827165	SVGVHAMLYNNNCE-CCVNUDIWSA-N	526.449	5.801	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1c(O)ccc2ccccc12	2350050	AIUBHJPRPUXKTK-FJEPWZHXSA-N	548.455	6.342	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532183	OCGAQXURMWHPFP-QXUDOOCXSA-N	534.999	6.909	50	50	KKGA	
Cc1ccc(NC(=S)NNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(C(C)C)cc2)N3)cc1	2793915	ZMAOPZHXCRELPJ-FPOVZHCZSA-N	516.593	5.607	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(OC)cc3)ccc3ccccc23)c(OC)c1	4326791	KVZPBADWEHRKSD-BIZUNTBRSA-N	524.573	5.334	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)ccc1OC(=O)c1ccccc1Br	150353361	LAQCTGZRONXLMX-IPBVOBEMSA-N	720.006	6.494	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)[C@@H]2C=CC=C2P(c2cccc3ccccc23)c2cccc3ccccc23)c1	206529133	BLMZHFYSAWQEDI-XLWWBGEVSA-N	618.741	10.251	50	50	KKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	2521788	WVAZIOHIPWGSSC-BIZUNTBRSA-N	570.074	6.066	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccccc2Cl)cc1	2542788	AAIDXXKDDDYTJR-MZJWZYIUSA-N	531.790	5.250	50	50	KKGA	
O=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1cc(Br)ccc1OC(=O)c1ccco1	2942130	OLQVIIMCXKMOOE-MZJWZYIUSA-N	556.210	5.870	50	50	KKGA	
O=C(c1ccc(Br)cc1)[C@@H](Br)[C@H](c1ccccc1)C1(Br)C(=O)c2ccccc2C1=O	3130953	LLJUESDOEQAMBA-PMACEKPBSA-N	591.093	6.392	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(Br)c2)cc1	4259921	OYZRBBOFOBFIRZ-OGLMXYFKSA-N	503.400	5.855	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4302763	BSXKKTGOLZULEG-UVUYFVAOSA-N	607.888	6.818	50	50	KKGA	
COc1cccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c1	9113800	RRJIKFYUPUICOL-MTDXEUNCSA-N	506.031	5.537	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1cccc(OCc2ccccc2)c1	13231405	GSJXMPYUIYPXAQ-ZCTHSVRISA-N	506.631	5.906	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	102290426	WCXBVVJUGLGXKP-ROMHNNFLSA-N	528.737	8.990	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	150402690	YQJYZQUTXPVVBR-RHWQVYBYSA-N	639.577	5.344	50	50	KKGA	
C=C(C)[C@H](c1cc(C(=O)OC)c(C=O)o1)[C@@H]1C[C@@](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(Sc2ccccc2)C(=O)O1	169830636	UUTCRHLQTVDPPQ-FTMWVPAESA-N	682.911	7.352	50	50	KKGA	
CCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4Cl)ccc32)cc1OC	1857798741	SMNUIFNGJMFVGG-VWLOTQADSA-N	561.443	5.777	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)c(O)c1	1829361	FWIZKBXBPCKNIE-WYMPLXKRSA-N	522.121	5.278	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2OCC)cc1	4330923	RWYZGJDWYFMHGF-RVLSWPNYSA-N	596.680	6.590	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	4366281	NKZYEKGTPYDCAY-FDAWAROLSA-N	514.965	5.667	50	50	KKGA	
CCOc1ccc(Br)cc1/C=N/NC(=O)c1cc(Br)ccc1OCc1ccccc1	2506257	VFXYDNWAKKHXPE-VULFUBBASA-N	532.232	5.953	50	50	KKGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1	2520378	JFQNNTBEOSFQHY-ALQBTCKLSA-N	560.589	5.328	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2529585	CSVHUUWBYUXFJM-XODNFHPESA-N	534.783	5.354	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	2529650	LPXGAFRPNLIJJZ-KKMKTNMSSA-N	504.757	5.263	50	50	KKGA	
O=C(COc1ccccc1Cl)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2531301	LQCPQDNIADERND-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2543802	KUZZJCFERSZXJH-VPUKRXIYSA-N	539.202	5.400	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1)c1ccc(Br)cc1	13897305	UONWVGUDQWROOS-OVVQPSECSA-N	520.456	5.638	50	50	KKGA	
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	195751361	VWGDPBQTSZDFMX-UHFFFAOYSA-N	607.311	6.983	50	50	KKGA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	195909627	UHCDRCBBCZLXBO-BTKCQVIHSA-N	641.186	12.671	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@@H]2[C@H](c3ccc(F)cc3)Nc3ccc4ccccc4c3[C@@H]2[C@@H]1Cl	252427991	NCEGBIOURCENGN-BEYJASPZSA-N	505.014	7.926	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@]4(Br)C[C@@H](OC(=O)C[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@]12C	253506506	VKBCMZKYIQGGGT-VKYLTUHKSA-N	644.617	10.635	50	50	KKGA	
COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	271773683	FFXHNCNNHASXCT-XMSTWNTJSA-N	988.212	11.054	50	50	KKGA	in-vitro
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1OC	2311777	DXNMHNFEZQAQIP-UZWMFBFFSA-N	549.656	5.861	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(C)(C)C)cc3)n2-c2ccc(Cl)cc2)cc1	2359556	IZGVCOJYHQOUII-OCSSWDANSA-N	534.085	6.136	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(Cl)cc3)cc2OCC)cc1	4283473	LRXSDVLFCIDVBN-STBIYBPSSA-N	510.974	5.276	50	50	KKGA	
CSc1sc(C)cc1[C@H]1C(C#N)=C(N)N(c2ccc([N+](=O)[O-])cc2Cl)C2=C1C(=O)CC(C)(C)C2	22258127	XVDMZUFCJWCYBB-FQEVSTJZSA-N	515.060	6.281	50	50	KKGA	
COc1ccc(OC)c(N(CC(=O)N/N=C/c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1	150364138	TVBHORSQSZXWNY-MWBNBJEGSA-N	717.038	6.361	50	50	KKGA	
COc1ccc(CO[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H](OC(=O)c3ccccc3)C(=O)[C@]3(OCc4ccccc4)CC[C@H]2C3(C)C)cc1	169835418	HCXXJBKCIZZERY-UZZSKADNSA-N	686.962	8.951	50	50	KKGA	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	1848436048	FFXHNCNNHASXCT-XRQVAEOUSA-N	988.212	11.054	50	50	KKGA	in-vitro
C=CCOc1ccc(Br)cc1C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2506316	AAQOJQVDYQPKMU-CCVNUDIWSA-N	592.671	6.413	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2542498	DTFVAVRPEUFDSL-FABQOPTDSA-N	535.987	5.746	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542777	ZCSRKXNEUMKBIA-KBVAKVRCSA-N	598.464	5.786	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)sc2c1CC[C@H](C)C2	4295832	LZKIUWUKJQUEAK-VJRJAFJRSA-N	646.947	5.774	50	50	KKGA	
CCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC	169806536	CBZXLVMVIMSMCZ-UHFFFAOYSA-N	810.405	9.976	50	50	KKGA	
CC1(C)[C@H]2CC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)C(=O)C2	169832767	NDFIKYDXTOVDAF-QCILSYCQSA-N	550.973	8.619	50	50	KKGA	
N#CC1=C(SCC(=O)c2ccccc2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	245310696	JXMXTBYBCBUSNL-WRALFONMSA-N	563.022	6.190	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3Br)n2-c2ccccc2)cc1	2358785	JUPICUATAFWBLA-STBIYBPSSA-N	548.510	6.237	50	50	KKGA	
COC(=O)c1c(NC(=S)NNC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)sc2c1CCC2	2855657	XHLVMINBUHSDOK-UHFFFAOYSA-N	540.450	5.134	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4230277	NBFLZMOZRAZELZ-VZCLQAGLSA-N	519.395	5.326	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232346	QYOUFTDGOVEJNE-KBVAKVRCSA-N	642.915	5.895	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4259510	MQNPNZWHEYLCKE-QNKGDIEWSA-N	500.554	6.255	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(-c3ccccc3)cc2)=C(C#N)[C@@H]1c1cccc2ccccc12	4642161	IOKBGLSSTSVSTA-YTTGMZPUSA-N	514.650	7.408	50	50	KKGA	
COc1ccc(OC)c(NC(=O)C2=C(C)NC(SCC(=O)Nc3ccc(C(C)=O)cc3)=C(C#N)[C@@H]2c2ccco2)c1	59596464	CTPYPCYQZSAMHN-MUUNZHRXSA-N	572.643	5.206	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1	102281923	ZNEMHQYNEMPROK-DKQMCXIISA-N	562.795	9.026	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(I)cc(I)c3O)n2C2CCCCC2)cc1	150373031	DRYDFCDQADCDRK-UVHMKAGCSA-N	701.372	5.916	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccccc2Cl)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	229944235	YLCQKMNRGKMTDW-SGIRGMQISA-N	612.482	6.599	50	50	KKGA	
CCCCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1	239275053	BCYXZGBFKZQIMN-VJQWSGFBSA-N	541.280	5.235	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	2519975	DKVSXSYOKIBXNW-FDAWAROLSA-N	585.414	5.009	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2531368	FHNRNEXAUFZYFO-IURWMYGYSA-N	562.236	7.202	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCC)cc2)sc2c1CC[C@@H](C)C2	4302504	QBRATJBVDIINMM-QPXLFSGGSA-N	656.555	5.519	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1	102281866	KYKTVVQBLDXLSA-ORYODTCCSA-N	534.741	8.245	50	50	KKGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1cc(-c2ccccc2)nc2ccccc12	102296865	HDUZUBSFFJVPCK-DPNNOFEESA-N	526.423	7.552	50	50	KKGA	
CCCCCOc1ccc(C(=O)[C@@H](CC[C@H](CN(CCCl)CCCl)C(=O)c2ccc(OCCCCC)cc2)CN(CCCl)CCCl)cc1	150445334	VDMCTCFDOHIDHX-AQOUDTPCSA-N	746.688	9.462	50	50	KKGA	
COc1cc(/C=N\NC(=O)N/N=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)cc(Br)c1OCc1ccccc1	150474164	VUSKBLFTWQNJGH-MGDMGSQXSA-N	696.396	7.054	50	50	KKGA	
Br[C@H]1C[C@H](Br)c2c1c1c(c3c2[C@H](Br)C[C@@H]3Br)[C@H](Br)C[C@@H]1Br	153020954	AQGDCXRHIJHQNU-LLVDSZRASA-N	671.685	8.514	50	50	KKGA	
C=CCC[C@@H](C(=O)C1(C[C@H](C)CCOCc2ccc(OC)cc2)SCCCS1)[C@@H]1[C@@H](C(=O)OC)C(=O)C[C@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169837659	KTCWXWZPSVRDGM-LGJZZZBYSA-N	845.253	9.307	50	50	KKGA	
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=C/[C@H](C)C(C)C	196134039	SPHUIJWPZSWHEE-HJAIBIIWSA-N	510.923	10.671	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C[C@H](C)I)CC[C@]4(C)[C@@H]3CC[C@]12C	252430904	RPNZXKGKNPDEGJ-IIHRWXSQSA-N	582.651	9.153	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2529662	AVRXXCYAPHXIQC-JEPNHJGPSA-N	565.025	6.821	50	50	KKGA	
O=C(COc1ccc(F)cc1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530607	JKGPWPODNZYHGV-AMVVHIIESA-N	511.336	6.034	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4230325	VKVLBJOEIPEXNJ-VTNSRFBWSA-N	664.310	5.772	50	50	KKGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	5344815	DVBUQGMKIVQYEX-UZWMFBFFSA-N	565.655	5.421	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)cc2)ccc2ccccc12	102283073	WACNZZQPGXIOAF-QCFMCPCVSA-N	559.707	6.555	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1	102316749	VOUAAYFGDDYPAN-FEZSWGLMSA-N	543.590	8.960	50	50	KKGA	
C=C1[C@H]2[C@H]3[C@@]2(C)CC[C@H]1[C@]3(O)C(=C)[C@@H](CCCC1(CC/C=C(\C)COCOC)SCCCS1)CO[Si](C)(C)C(C)(C)C	169831262	HIPPFMZPHFRXPT-TVPHWRPLSA-N	637.081	9.228	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/C(Br)=C/c1ccccc1	1773022	ZFTLGLUXPDZKQD-WNTLQCLUSA-N	552.885	6.218	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CCCC3=O)sc2c1CCCCC2	2380244	LNLXVHLCLARPAD-QHCPKHFHSA-N	532.622	5.407	50	50	KKGA	
CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)[C@@H](Cl)C(=O)C(C)(C)C)c2)c(C(C)(C)CC)c1	4014666	PGTKBBBKIKZMMD-NDEPHWFRSA-N	605.647	8.674	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4283569	ZAWJBVAMGKHWKJ-HWDKICEFSA-N	532.336	5.047	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2OC)cc1	4292383	MQIYDWRLQSSTSB-IWSKFZNNSA-N	582.653	6.200	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2cc([N+](=O)[O-])ccc2Cl)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	12360537	NSSJDRHALXQORC-VWLOTQADSA-N	514.925	5.782	50	50	KKGA	
CCc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccco3)C(C(=O)Nc3ccccc3OC)=C(C)N2)cc1	59735951	TUGPAAMVYDMINJ-HHHXNRCGSA-N	528.634	5.557	50	50	KKGA	
COc1c(C)cc(P([C]2[CH][CH][CH][C]2[C@@H](C)P(c2ccccc2C)c2ccccc2C)c2cc(C)c(OC)c(C)c2)cc1C	100167709	YTMDTYBTPIDXRT-WJOKGBTCSA-N	605.719	8.241	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CC[C@@H]4CC[C@H](O)[C@H](O)C4)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170157407	SPLVLZDHFGEUJL-KVNUNZESSA-N	959.694	8.269	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(=O)O)cc3)n2-c2ccccc2)cc1	2331603	IFTPTSSUMXBXIB-STBIYBPSSA-N	513.623	5.172	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1OC	2531444	ZVEBRNSMJYLZGI-NNSKLCRTSA-N	577.431	5.756	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1Br)c1ccccc1	2585068	ILUIQHWEAILADY-ZMOGYAJESA-N	502.162	5.195	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4282521	CACBPUXSQOJBMM-KXHJVNNDSA-N	659.584	8.342	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1	4287412	GWMGRVDOOGBJKO-VBICMNQQSA-N	559.844	6.028	50	50	KKGA	
c1ccc(P(c2ccccc2)c2ccc3c(c2-c2c(P(c4ccccc4)c4ccccc4)ccc4c2OCO4)OCO3)cc1	88367125	RZZDRSHFIVOQAF-UHFFFAOYSA-N	610.586	6.327	50	50	KKGA	
CSc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1	100873306	DXQWDELMFPZCJJ-MZJWZYIUSA-N	528.490	6.205	50	50	KKGA	
c1ccc([P+](Cc2ccc3cc(C[P+](c4ccccc4)(c4ccccc4)c4ccccc4)ccc3c2)(c2ccccc2)c2ccccc2)cc1	169731067	MAJDKAOYDBVKIZ-UHFFFAOYSA-N	678.796	9.828	50	50	KKGA	
CC[Si](CC)(CC)O[C@H]1C[C@H]2C(C)(C)C(C)=C[C@@]2(CCCOCOC)[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](OCOCC[Si](C)(C)C)[C@]12C	169835391	CXJSNQBVAPIJMN-DKSDPBCOSA-N	741.332	11.274	50	50	KKGA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C(=O)C2CC2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	196308456	OOEFJWPTKXCMDU-QFTPLESQSA-N	639.126	11.358	50	50	KKGA	
CC(C)(C)OC(=O)N1CCC([C@H](CI)n2c(-c3ccccc3)nc3ccccc32)CC1	214492029	NJNGMWBOBPIDIN-QFIPXVFZSA-N	531.438	6.327	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(Cl)Cl)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1C2	230108336	RLXPMEFDXSZYBY-NUEPWCJESA-N	522.494	6.246	50	50	KKGA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](Br)C(=O)[C@H](Br)C[C@]4(C)[C@H]3CC[C@@]12C	257346702	QPEUNNHJRQSZCH-LHUVMQPUSA-N	544.456	8.424	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1cc(Br)ccc1F	2358498	KODXQIRYXZQVQO-GZIVZEMBSA-N	531.885	5.628	50	50	KKGA	
Cc1cc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)c(C(C)C)cc1Br	2506397	IPZZFVILYJPXEJ-IPPBACCNSA-N	543.845	6.283	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc1	2531322	ZBBMFTSSOXNVDP-FJEPWZHXSA-N	536.371	5.463	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2543714	PYIZXRUSJRLMFS-FJEPWZHXSA-N	520.372	5.763	50	50	KKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c([N+](=O)[O-])c1	3186662	IJSBSYMFVPLHLP-RWPZCVJISA-N	522.558	6.006	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(OCC)cc3)ccc3ccccc23)sc2c1CCCC2	4283292	JDWHXFYLSJTNHU-ALQBTCKLSA-N	613.692	5.664	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(F)cc1	100613527	PVWMVBQCRFDMFY-JVWAILMASA-N	524.419	5.468	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(Br)cc3)n2-c2ccc(C)cc2)cc1	100834624	SKXCLZMOYGCYET-MTDXEUNCSA-N	550.482	5.646	50	50	KKGA	
O=C(Nc1ccccc1[N+](=O)[O-])/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	101132062	PAFNWBUVVDKMTF-GDWJVWIDSA-O	572.581	5.799	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)COc2ccccc2C)cc(OC)c1OC	150352594	INBVTFAWDZHTTD-VFLNYLIXSA-N	636.293	5.294	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)nnc2-c2ccc(C)cc2)cc1	1820374	DWOMRAHZLQCXDE-CCVNUDIWSA-N	526.449	5.801	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1	4261062	WISPCEUPMRLATC-GZOLSELCSA-N	591.458	6.146	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1	4518041	PHDMLTLGZNXKQR-LQKURTRISA-N	526.449	5.882	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CSc3nnc(C)n3-c3ccccc3)cc2)cc1	5946268	XRJCAEPOEJXCSN-NDZAJKAJSA-N	543.649	5.216	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3)C3=C2C(=O)CC(C)(C)C3)cc1COc1c(C)cccc1C	8455957	DLCFDKVVNIKWTE-PMERELPUSA-N	578.669	6.740	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)c(OC)c1	102285565	XIDSOOJOBQZXHH-IWBSIUBASA-N	587.599	8.608	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(OC)c1	102310207	CHOZXLLSPHBGCQ-AJBULDERSA-N	543.129	8.154	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2O)cc1OC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1	150352415	VIOSWQLGWDXHNU-WCMJOSRZSA-N	638.268	6.120	50	50	KKGA	
Cc1ccccc1NC(=O)[C@@H]1[C@@H](c2ccccc2I)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N[C@@]1(C)O	150407188	VGFWJBMPRZJZRL-ZEZDXWPOSA-N	717.427	6.119	50	50	KKGA	
O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)CC1)c1ccc(Cl)cc1Cl	239184779	QYYBFLDRMWTSJU-RVEGLEASSA-N	636.164	5.056	50	50	KKGA	
CC(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1	2322478	NDKPLFYTOMIFCO-ZCTHSVRISA-N	511.695	6.598	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1cccc(Br)c1	2521184	KVJDLFQGEWIFSJ-UPKQYBOFSA-N	547.405	5.748	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1	2531843	NBLVXIYVGUEOQH-WCMJOSRZSA-N	537.399	6.294	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1	2544187	UMBNJEZATHZHAE-QLQYKETESA-N	579.052	7.454	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1OC	2544234	HICPHTAIDUYBGQ-ZSNJKBEMSA-N	595.051	7.073	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210574	RUXCCEBBQCWNFP-ROZPFKJRSA-N	529.017	6.845	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4354185	XPNBWHGJBSBVED-AXVACJNXSA-N	573.443	6.165	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OCC)c1	102280483	WAMAMZKMJKEECP-JJNGWGCYSA-N	552.756	8.245	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCCC)cc2)c(OC)c1	102280947	YRCBAUXUSXFFCS-AVLPFNLUSA-N	609.808	7.361	50	50	KKGA	
N=C(S/C=C(\N[C@@H](O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1	169715624	AHBHFVYIMXYFMR-LQLDZFAJSA-N	636.781	8.566	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C(C)(C)C)cc3)nnc2-c2ccc(Cl)cc2)cc1	2345747	RCIDPBSDUUOVIH-OCSSWDANSA-N	518.086	6.436	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(N)=C(C#N)[C@@H]2c1cc(CN2CCOCC2)cs1	12402336	XPFZXTUSGGUGOJ-XMMPIXPASA-N	509.075	5.175	50	50	KKGA	
COc1cccc(P(c2ccccc2)c2ccccc2)c1-c1c(OC)cccc1P(c1ccccc1)c1ccccc1	59447613	KRJVQCZJJSUHHO-UHFFFAOYSA-N	582.620	6.887	50	50	KKGA	
CCOC(=O)c1c(NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)sc(C)c1-c1ccccc1	59603240	VMAKZSKYOCSKKK-UHFFFAOYSA-N	545.086	5.290	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1cc(I)cc(I)c1O	150390752	KPEUORHSKUFJJM-KKMKTNMSSA-N	715.742	5.745	50	50	KKGA	
C/C(=C\CC[C@H](C)C[C@H](CI)O[C@@H]1CCCCO1)COCOCC[Si](C)(C)C	169831892	PBHPBLUBUKPSPA-LKBVTKIYSA-N	526.572	6.415	50	50	KKGA	
Cc1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@H]5Br)[C@@H]4C3=O)cc2)cc1	245380758	KTXWRLRHUGGPSV-MUJBESKKSA-N	505.206	5.070	50	50	KKGA	
CC(C)[Si](OC/C=C(/CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)(C(C)C)C(C)C	1501069130	GDOOKMXAJRUDKI-AWJXQQQRSA-N	765.354	12.424	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)ccc1O	1872748	ZVHAVGFZBSSGLW-JFLMPSFJSA-N	552.454	5.044	50	50	KKGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OCc4ccccc4)c(OC)c3)c3ccccc3n2)cc1	2089836	IHNAXWRBKKDBQV-FMFFXOCNSA-N	517.585	6.262	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2I)cc1	2531768	LBGPPMXLDBITPI-STBIYBPSSA-N	564.379	5.826	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)sc2c1CC[C@H](C)C2	4296269	VESNQTOFRWKSIG-YGBXPQNZSA-N	612.502	5.120	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(Cl)cc1	4327580	QVBXEWMWQBYIET-HVMFUDPSSA-N	516.981	6.029	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(C)cc4)cc3)cc2OC)cc1	4360593	GUFPAZVAMHEQSJ-BIZUNTBRSA-N	524.573	5.574	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(C)cc2)cc1	102316986	XMGLBPZWOKGJQK-GZZLJNBRSA-N	521.702	6.482	50	50	KKGA	
Cc1cc(=O)oc2c(C)c(OC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c(C[C@@H](Br)CBr)cc12	150643012	KSCUXXINKIVARU-YKSBVNFPSA-N	676.402	6.633	50	50	KKGA	
CC(C)[C@@H](/N=C(\O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	207664826	USMYACISHVPTHK-VSJLXWSYSA-N	766.808	5.950	50	50	KKGA	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)ccc4[C@H]3CC[C@]21C	254838574	PNMCQXPTJSJVHG-XRNAYWBLSA-N	596.595	6.910	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)s3)n2-c2ccccc2)cc1	1874498	CEHSTBMFDUNLSN-JFLMPSFJSA-N	554.539	6.298	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1	2519924	PHBMQTLGVAXSMZ-ZCTHSVRISA-N	517.545	5.790	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1	2519951	YVLBPORHRVMKHW-KCSSXMTESA-N	585.458	5.678	50	50	KKGA	
CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3cc(-c4ccc(CC)cc4)nc4ccccc34)o2)cc1	2760064	KCXZIOZHEBRAFW-FMFFXOCNSA-N	517.585	6.665	50	50	KKGA	
COc1c(Br)c(Br)c(CBr)c(Br)c1Br	3121816	DJEOBDGFVRAXRA-UHFFFAOYSA-N	516.647	5.640	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1	4282719	NRWKFLGHLCZQPZ-UGGDBLJYSA-N	502.954	5.639	50	50	KKGA	
N#CC1=C(N)N(c2cccnc2Cl)C2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cnc3ccccc32)cs1	12360490	SFLCVGSXSXEJOJ-XMMPIXPASA-N	513.026	5.499	50	50	KKGA	
O=C(c1ccccc1)[C@]1(c2ccccc2)CCP(c2ccccc2)(c2ccccc2)(c2ccccc2)O1	100968517	KQTFVXGEBBBZJF-UUWRZZSWSA-N	500.578	6.630	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OCC)c1	102280780	RSMDWRKUDNJVLB-AWSUPERCSA-N	529.121	8.109	50	50	KKGA	
C=C[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OCc2ccc(OC)cc2)[C@H](OC)O1	169836513	YIIQPUTXDQZMFU-ANJBIJILSA-N	532.753	5.475	50	50	KKGA	
COc1ccc(COC[C@@H](C)C#C[C@]2(O)C[C@H]3C=C[C@@]2(C)C[C@@H]3[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)cc1	257355410	AOLKYJMWBKIKRN-NORNBPLVSA-N	540.861	7.479	50	50	KKGA	
Nc1c(Br)cc(Br)cc1C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	4231486	KVPLDCJHUILXGB-KBKYJPHKSA-N	551.622	5.430	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231798	JRTHJDOMBJPPSL-RUMWWMSVSA-N	549.608	5.624	50	50	KKGA	
Cc1cccc(OCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)c1	4259789	GOWZACPJZONTSA-FMFFXOCNSA-N	516.601	5.956	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(-c2ccccc2)cc1	101511352	GZNOJUZLMAWMDK-WPWMEQJKSA-N	525.124	6.783	50	50	KKGA	
C(=C\c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1)\c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	169714882	HHWROSSJOANZTG-DTTHWBISSA-N	730.872	10.845	50	50	KKGA	
CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O[Si](C)(C)C)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O[Si](C)(C)C	169794758	SIQRNGXLWWWAJC-UHFFFAOYSA-N	569.035	10.895	50	50	KKGA	
CC(=O)O[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CO[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169794847	ZMHSQCDYRJMLIO-UJTUJTOWSA-N	664.991	6.352	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CCCOC[C@H](O)CO)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170157431	DXYPXQNYEYJHJT-QJCQPOMJSA-N	949.655	7.117	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc([N+](=O)[O-])cc1)N2	229974324	ZWUPLBQPQDBPNV-VBZRGDGWSA-N	523.998	6.744	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](P(=O)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253498067	ZPGUJJXRYOPTEY-CNRRGCSNSA-N	572.858	10.490	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cc2OC)cc1	4232128	NKCZKQVNIYGSNM-FMFFXOCNSA-N	622.099	5.921	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4260679	BBYYXAUGYKHYSC-GDVZAJFZSA-N	559.018	6.064	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)ccc1OC(=O)c1cccc(Br)c1	4292338	WQEVDGPQRLZZJC-RPPGKUMJSA-N	522.182	5.748	50	50	KKGA	
C/C(=N\NC(=O)c1sc2cc(Cl)ccc2c1Cl)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1	8454777	HYAZPIZGIXYZJN-VFLNYLIXSA-N	526.401	6.343	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)cs1	12360487	NRHDIESYEAULCI-SANMLTNESA-N	512.038	6.104	50	50	KKGA	
Cc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c1	150352424	WQLZEMBOBJGMSC-KCSSXMTESA-N	622.313	6.125	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)n2-c2ccccc2)cc1	1804662	WYPIIWWYBUAPHR-FADJLKOXSA-N	575.738	7.053	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1	2530339	VUYGHXZTVBMEOY-WCMJOSRZSA-N	578.364	6.104	50	50	KKGA	
COc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1	2829538	LLXUQYRQONCOHA-OQKWZONESA-N	524.602	6.708	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	4366272	QZVDWPTVPMIHHI-IXORVSQSSA-N	546.215	5.348	50	50	KKGA	
COc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1OC	100302358	DZRGUGGNUQINLG-RDRPBHBLSA-N	536.057	5.546	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(C)cc2)ccc2ccccc12	102279968	FCGFVSNQEZOHOU-QNKGDIEWSA-N	515.654	6.074	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2[N+](=O)[O-])ccc1OC(=O)c1ccco1	105675664	NXNLLZBQQYUEQK-OKCVXOCRSA-N	551.596	5.659	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)/C(=C\c2ccc(N(CC)CC)cc2)NC(=O)c2ccccc2)ccc1OC(=O)c1ccccc1Cl	150352801	UBXZDAGQYQLALR-BUYGZOKYSA-N	639.152	6.725	50	50	KKGA	
BrCCOCCOCCOCCOCCOCCOCCOCCOC(c1ccccc1)(c1ccccc1)c1ccccc1	150696214	XOLVKIBNCPOPIN-UHFFFAOYSA-N	675.657	5.506	50	50	KKGA	
CC(=O)O[C@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CO[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169744755	ZMHSQCDYRJMLIO-IZNNDHRXSA-N	664.991	6.352	50	50	KKGA	
CC(C)[Si](OC[C@H]1OC(C2(O)CCCC2)=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C	169834006	VKPYELMYMMJQHG-FMPXFOGJSA-N	657.214	10.717	50	50	KKGA	
CCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2	229864245	OCYKIXWOKGZMTB-OJMLFNKZSA-N	674.131	7.938	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)n2-c2ccc(OC)cc2)cc1	2280386	FUJRZVHVMOVREV-CCVNUDIWSA-N	542.448	5.501	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl	2531247	DFTJGXHKXPFRML-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccc(Br)cc1	2553607	ZSUXVUAJAWTFLB-DHRITJCHSA-N	516.189	5.503	50	50	KKGA	
COc1ccc(/C=N/NC(=O)[C@@]2(C)CC2(Cl)Cl)cc1CSc1nc(C(F)F)cc(C)c1C#N	13205133	UWTSMVPOEAULLR-HMIPJOPVSA-N	513.397	5.534	50	50	KKGA	
O=C1c2ccccc2CN1CCCCCCSSCCCCCCN1C(=O)c2ccccc2C1=O	95829928	GZZLJVCXUGKBMX-UHFFFAOYSA-N	510.725	6.441	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(OCC)cc2)ccc2ccccc12	102281512	ZBJVBNROQHRKCT-MDAYZVFASA-N	544.736	8.609	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc(OC)c1OC	150351415	KTQGURMZOQOGHF-RQRWGXNHSA-N	739.417	5.855	50	50	KKGA	
COc1ccc(/C=C(\C#N)c2nc(-c3ccccc3)c(NC(=O)c3ccc(C)cc3)s2)cc1Br	170623681	RGDVTGYZAOOEPM-KGENOOAVSA-N	530.447	7.206	50	50	KKGA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccc(N2C(=O)[C@@H]3C[C@H](Br)[C@H](Br)C[C@H]3C2=O)c1	239254589	YLBUNEVLWJEHOD-CXDIFQAVSA-N	569.334	5.731	50	50	KKGA	
Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@H]5Br)[C@@H]4C3=O)cc2)c1	239275087	BDXBQJJDNYPETK-YQLZSBIMSA-N	547.287	6.193	50	50	KKGA	
C/C(C=NNC(=O)CSc1nnc(CNc2ccc(Br)cc2)n1C)=C/c1ccc(C(C)C)cc1	245239272	HATQZIPSWTWWEP-VTYYYNSDSA-N	541.519	5.611	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	706184	DFELELAHSPMMEV-QHCPKHFHSA-N	527.543	5.672	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)sc2c1CC[C@H](C)C2	2520217	MEIOWEKATZAVTB-YGBXPQNZSA-N	568.051	5.011	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521801	HKWFRQZLBBMMNF-CCVNUDIWSA-N	514.365	5.009	50	50	KKGA	
COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1	2824622	LFXIVVCXALGODY-UYRXBGFRSA-N	511.363	5.561	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(I)cc2)ccc1OC(=O)c1ccccc1Cl	2839950	MTTJRQAQXXHOMK-MZJWZYIUSA-N	578.790	5.092	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(OCc2c(F)cccc2Cl)c1	2840970	ATOINQXBWKYIEM-UZTOHYMASA-N	500.957	6.267	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1	4231937	XIYJCWRSSMHUNY-NDZAJKAJSA-N	527.602	5.087	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4232245	FFVXYHYNDDPGMN-VTNSRFBWSA-N	612.491	6.094	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	4261091	HTFTWUHLTOTZLM-VULFUBBASA-N	509.381	5.412	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4282164	DLWZXANPJSDRBI-PMKUWPHLSA-N	592.699	7.703	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](CC)Oc3ccc(Cl)cc3Cl)cc2)cc1	4282306	OMDHYFMGBYFMDP-ZBVGTAKBSA-N	543.447	6.699	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(Cl)cc3)cc2OC)cc1	4282875	NCJDFDIYYGFUKL-STBIYBPSSA-N	510.974	5.276	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(OC)cc1	4354260	UENYXJMXDLEKAO-OQBLXMOZSA-N	538.600	5.898	50	50	KKGA	
C/C(=N\NC(=O)c1csc2ccccc12)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1	20159563	ZHZHWYQZNSSONW-KNBZMSCYSA-N	505.415	5.827	50	50	KKGA	
COc1ccc(-c2nn(Cc3ccccc3F)cc2/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OC	20551283	OBEZUPWULCPZBK-UDIPQKBFSA-N	510.569	5.539	50	50	KKGA	
COC(=O)c1c(NC(=O)/C(C#N)=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2c1CCCC2	22109113	KUCXONNOPRBYPJ-QINSGFPZSA-N	500.498	6.238	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3sc4cc(OC)ccc4c3Cl)cc2)cc1	25584273	VIJMTQVTGQMNAK-MUFRIFMGSA-N	520.994	6.111	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1	102279885	ZTUQCRBVKBCCHE-JMQNBYSESA-N	507.631	5.021	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1OC	102317601	HNQXKLBGBAYBJM-IBHGWEPSSA-N	574.633	6.661	50	50	KKGA	
CCCCOc1ccc(C(=O)[C@H](CC[C@H](CN(CCCl)CCCl)C(=O)c2ccc(OCCCC)cc2)CN(CCCl)CCCl)cc1	150406368	HRUOUQOSYAIDDB-ROJLCIKYSA-N	718.634	8.682	50	50	KKGA	
CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)N/N=C/c3ccc(OCc4ccccc4)c(OC)c3)cc2)sc2c1CCCC2	150485677	GSECKGFOKYJTMH-OAIUEDKJSA-N	655.773	6.561	50	50	KKGA	
O=C(CCCCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O)N/N=C/c1cc(Br)cc(Br)c1O	150620099	BQLSSICJEHZHJA-UUYAOZHUSA-N	740.085	6.479	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)[C@@H](Br)CC)CC[C@]4(C)[C@@H]3CC[C@]12C	252693847	GBVDXIUBLNGDMK-FCURFHHDSA-N	535.651	9.401	50	50	KKGA	
CCCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC(=O)OC[C@H](O)CO	1501017415	XXBCOZLVGAZRSV-AABGKKOBSA-N	516.355	5.891	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2506414	WSMAWTKBDZRZAT-ATZGPIRCSA-N	599.854	6.809	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(Cl)c(Cl)c3)cc2OCC)cc1	4283334	SZSKNCSKHGNAIB-KPGMTVGESA-N	572.445	5.280	50	50	KKGA	
COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(C)=O)nc3=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	169745820	QKWKXYVKGFKODW-ZYRNLWDWSA-N	902.115	9.177	50	50	KKGA	
C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	170152415	USBJDBWAPKNPCK-NVPYSNMXSA-N	615.270	7.570	50	50	KKGA	
CC(C)(C)c1cc(CCCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O	195812210	JNFRMKXNJQNPOT-UHFFFAOYSA-N	522.805	6.604	50	50	KKGA	
O=C(O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1cccc3ccccc13)N2	229979590	UNTRCZQJGQNYGU-GSQIWVKLSA-N	531.033	7.485	50	50	KKGA	
Cc1cc(Cl)ccc1N[C@H](C)C(=O)NN=Cc1ccccc1OCc1cccc(Br)c1	245241048	WPJMQNDWTGLUGZ-QGZVFWFLSA-N	500.824	5.941	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3c4ccccc4cc4ccccc34)nnc2-c2ccccc2)cc1	1750987	DJGXGPAZZOBIHO-KEIPNQJHSA-N	557.679	6.882	50	50	KKGA	
O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	2521844	XTELBZSTDMEAFF-MTDXEUNCSA-N	505.983	5.697	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc1	2531083	LFURLIIZODZUPZ-KEIPNQJHSA-N	514.581	6.564	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)cc2)cc1	4231819	YSZPUSZMVFUXBM-AJBULDERSA-N	535.629	5.412	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4329969	FGFQNZGZQXYKSX-YEVVNVGGSA-N	507.373	6.283	50	50	KKGA	
Fc1c(F)c(F)c(P(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F	59613290	FQLSDFNKTNBQLC-UHFFFAOYSA-N	532.142	5.531	50	50	KKGA	in-vitro
CC(C)(C)OC(=O)[C@@H](CSSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21	165139669	IQCNHOFZFYLKLF-XPSQVAKYSA-N	797.008	8.866	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](I)[C@H](OC(=O)C(F)(F)F)C[C@]4(C)[C@@H]3CC[C@@]12C	257350075	UOMMDIWLOYTRIE-YJFDKSFHSA-N	610.583	8.995	50	50	KKGA	
CC1=CCC[C@@](C)(O)[C@@H]2O[C@H](C1)[C@H]1C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=C[C@H]12	1501069203	JFDXUEZEQRNMLO-CNGOAINKSA-N	502.771	5.773	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Br)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525108	GBVDXIUBLNGDMK-OEVDNWHKSA-N	535.651	9.401	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530298	WKFQUHWMVJHCDO-LUOAPIJWSA-N	512.176	6.292	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2ccc(Cl)cc2)cc1	2543682	JDZLGMFAIIYSBQ-OCSSWDANSA-N	515.953	5.200	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(Cl)cc2)c(O)c1	2584106	ZOGIMHGAMNLNLP-OCSSWDANSA-N	565.099	5.391	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4209913	NYUKVXBAQCTCHH-LYIFJOSZSA-N	513.402	6.345	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4282169	JSVFCCOAQMYDRH-VTNSRFBWSA-N	711.310	5.614	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4293256	SCSQDPXXENOAEK-JHEIKYNZSA-N	607.490	7.108	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1	4329597	HWPVGWZMMFNALU-PUHLOBNQSA-N	645.282	6.827	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)cc1	4528074	UWJWVSQDIRTLTC-STBIYBPSSA-N	664.329	6.390	50	50	KKGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3Cl)c2[C@H]1c1ccc(OCc2ccccc2F)cc1	8854971	ZYBPBKOCTRQUPA-QFIPXVFZSA-N	507.352	6.320	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1O	51075722	MCMJLSHBIHNZJB-RPPGKUMJSA-N	529.847	5.449	50	50	KKGA	
COc1c(/C=N/NC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)c(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)c(OC)c2c1OCO2	150417272	SHNPHGVHBOFCHH-YZRQBJNVSA-N	672.163	6.603	50	50	KKGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1CC2(OCCO2)C(Cc2ccccc2)=C[C@]1(Cc1ccccc1)S(=O)(=O)c1ccccc1	169829472	SPULGTDHJKKOPW-VBTAUBHQSA-N	604.885	7.396	50	50	KKGA	
O=C(O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1cccc(Br)c1)N2	230112064	AZOXWSMOEZJDSJ-ASDZUOGYSA-N	559.869	7.094	50	50	KKGA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)CCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	1857525125	PZBUHTHCCFTXDY-CCZCGCIXSA-N	658.644	11.169	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530467	GZBOZWNNQZJFLY-KCSSXMTESA-N	565.409	6.155	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc1	2544046	MQXHSJFTPDMJMR-FDAWAROLSA-N	559.416	5.873	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccc(Br)o1	4282654	CBPORZBVWLPPKI-UAYRUZORSA-N	518.161	5.187	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc4ccccc4c3)cc2OCC)cc1	4292488	TUBGVVBWRCXJOW-UZWMFBFFSA-N	526.589	5.776	50	50	KKGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)cc1	4355282	HOKFMAXWQNJUBO-HNSNBQBZSA-N	523.589	5.036	50	50	KKGA	
COc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(/C=N/NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1	13590225	MUXRLORFYPUYSK-NQFKHPPRSA-N	519.561	5.723	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Br)N/N=C\c1cc(Br)cc(Br)c1OC(=O)c1ccccc1	150422317	SANYZIUXFHOQGW-BCHBDCPOSA-N	645.529	6.376	50	50	KKGA	
C/C(C=NNC(=O)[C@@H](NC(=O)c1ccccc1)c1nnc(O)c2ccccc12)=C/c1ccc(C(C)C)cc1	252679505	NKPMPRDLDNFBDW-YEHNBKISSA-N	507.594	5.135	50	50	KKGA	
COc1cc(C=NNC(=O)CCCCCCCCCCC(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	254593625	STNASBDZXLIGOD-UHFFFAOYSA-N	614.740	5.240	50	50	KKGA	
O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1cc(Br)cc(Br)c1O	1869283	SVQWAGLKRSMWTD-ODCIPOBUSA-N	574.345	5.303	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cc(Br)ccc3OC(=O)c3ccccc3Cl)cc2)cc1	4232286	YYLMMIQPQHYGLW-KBVAKVRCSA-N	626.916	6.195	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2OCC)cc1	4296203	NLJKEQBUCZDJTA-IWSKFZNNSA-N	582.653	6.200	50	50	KKGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCC=C	4527723	SJVGRGRHGMFGPO-WXGDAXOSSA-N	676.450	7.062	50	50	KKGA	
CCOC(=O)c1sc(SSc2sc(C(=O)OCC)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C	6599510	GSNQOJXHJAALOU-UHFFFAOYSA-N	546.710	5.933	50	50	KKGA	
CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)OC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(OC(C)=O)ccc5CC[C@@H]34)[C@@H]1CC2	38149326	OUJQRQRBNRGQTC-SPGSYPTKSA-N	614.779	7.328	50	50	KKGA	biogenic,in-vitro
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](OC(=O)CBr)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257348050	AWEXTVRTNPEMJG-FRUHYXRUSA-N	549.678	9.051	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CI)CC[C@]4(C)[C@@H]3CC[C@@]12C	257350654	YYROTNSLTVSUFV-HHBDIPANSA-N	554.597	8.375	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CC[C@H](Br)[C@@H](Br)CCCCCCCCCCCCC	1501015224	FMKPVTPJIPPCMU-WKSNTLBMSA-O	920.907	12.771	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(C)cc2C)N1	729221	NQNFTHDLLFXJLC-HHHXNRCGSA-N	513.688	6.624	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)n2-c2ccccc2)cc1	2349853	SPUNDJNCOVFDSJ-UZWMFBFFSA-N	549.656	5.764	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)c1cccc(Br)c1	2532222	MHVSUEFPZDTBHU-UXHLAJHPSA-N	543.373	5.651	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)cc1	2542929	FFTCATXOQGFLEL-MHDJOFBISA-N	564.425	5.645	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209505	IQGWHLMPSVXRKZ-IPPBACCNSA-N	555.008	5.572	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4210678	FOGGNGPEZLGDPZ-VOZXZEHESA-N	505.785	6.174	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	4302740	HWNVARZKHGVACB-OMUPBXIWSA-N	563.437	6.709	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)cc2OC)cc1	4347433	SIAFRJOTCHGRAA-VATYCDQCSA-N	552.627	6.288	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)cc2OCC)cc1	4355040	ASDBUQYOFQQVCK-HNSNBQBZSA-N	621.712	5.299	50	50	KKGA	
O=C(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150340110	VOAMXAGBQIGIEI-GWWFNUOLSA-N	996.120	10.868	50	50	KKGA	
O=C(CCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2cc(=S)ss2)cc1	205023932	IJPVLCJPNDOZKZ-UHFFFAOYSA-N	641.884	10.226	50	50	KKGA	in-vitro
CCOC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2	229900693	KCDKIKPDHLMOAY-ABNLYDASSA-N	577.917	8.117	50	50	KKGA	
CCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OCC)c(Cl)c4)ccc32)cc1OC	1775976923	RQQVAGRVYALYSI-AREMUKBSSA-N	569.441	6.627	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Cl)CCC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525042	ILSFDWKMTIXYBP-OAXPYICESA-N	521.295	10.352	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)nnc2-c2ccc(Cl)cc2)cc1	1896861	YAGKIBZWGXOMBN-HNSNBQBZSA-N	568.102	6.718	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@H]1c1cc(Br)cs1	2570297	RNIFRDAXKJCRAT-GOSISDBHSA-N	505.235	5.578	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1	4296257	WLDOPWYDZNRVKO-NEZLHVBRSA-N	501.366	5.529	50	50	KKGA	
N#C/C(=C\c1ccc(OCC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1nc(-c2ccc3c(c2)OCO3)cs1	16320119	DBRBIETXUHQILF-KEBDBYFISA-N	511.515	5.773	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1)c1ccc(Cl)c(Cl)c1	100612678	WFPFJPKIDKCDDC-MUFRIFMGSA-N	544.895	6.835	50	50	KKGA	
Cc1nn(-c2ccccc2)c(Sc2ccc(Cl)cc2)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101015619	JBTPWHYEKCOCKW-UHFFFAOYSA-N	562.098	7.605	50	50	KKGA	
CC(=O)Nc1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2	229854103	RBDLCAIHNKKYNF-BEGWYFQMSA-N	562.906	7.899	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(=O)CBr)[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@@]12C	257348953	KHVIWBCFNVESQF-YGVFDNRPSA-N	507.597	8.024	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)s3)n2-c2ccccc2)cc1	2311768	XFCCJWCOBYPAFC-ZMOGYAJESA-N	528.457	5.009	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C/C(Br)=C/c2ccccc2)nnc1-c1ccc(Br)cc1	2385212	VBYWLSGXPFACQK-ZFSVJGGASA-N	575.330	5.914	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl	2531387	QTJHESIJDIHNDX-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
COC(=O)c1sc2cc(NC(=S)NNC(=O)CSCc3ccccc3Br)ccc2c1Cl	2852705	AEFLLJLPRKXKQP-UHFFFAOYSA-N	558.932	5.355	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	4232050	ZJLBHQAIYJJWFJ-ALQBTCKLSA-N	618.498	6.931	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cnc3ccccc32)cs1	12360488	NRHDIESYEAULCI-AREMUKBSSA-N	512.038	6.104	50	50	KKGA	
CSc1sc(C)cc1[C@H]1C(C#N)=C(N)N(c2c(C)cccc2Br)C2=C1C(=O)CCC2	25782581	MZXGEAAHQXWFJN-IBGZPJMESA-N	500.487	6.154	50	50	KKGA	
CC(C)(C)c1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc(C(C)(C)C)c1O	100613471	KZZMGBRKEULXFB-DPNNOFEESA-N	620.617	7.240	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	102273142	LZJDQZKSBSPXDL-VUTHCHCSSA-N	535.910	7.693	50	50	KKGA	
N#Cc1ccccc1/C=N/NC(=O)COc1ccc(-c2cc(-c3ccccc3)c3ccc(Cl)cc3n2)cc1	253433060	RHHQFFKIQPQPPA-ALQBTCKLSA-N	516.988	6.623	50	50	KKGA	
CCN(CC)C(=O)/C(N=C(c1ccccc1)N(CC)CC)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	1088587100	JCMJZKNHBHTNBO-AZRMSRGFSA-N	638.816	8.006	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccccc1OCc1ccccc1	4210532	RKDMAMOPAAJRMM-KCSSXMTESA-N	541.028	7.117	50	50	KKGA	
C/C(=N/NC(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1	22063919	JQESHIZBMNPPHS-WKIKZPBSSA-N	505.199	6.162	50	50	KKGA	
CN(C)p1oc2c(P(c3ccccc3)c3ccccc3)cc3ccccc3c2c2c(o1)c(P(c1ccccc1)c1ccccc1)cc1ccccc12	169731019	JVTXDRKUFXCFCF-UHFFFAOYSA-N	727.721	10.310	50	50	KKGA	
COc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	239339271	LXVFCPQOZQMSBZ-JQSHXNIYSA-N	511.987	6.550	50	50	KKGA	
CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@@]2(CCc4cccc(C5=N[C@@H](c6ccccc6)CO5)c42)CC3)cc(C(C)(C)C)c1	953000661	JIDAICRIWADNJH-JWRVDXLXSA-N	774.086	12.331	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)ccc3F)n2-c2ccccc2)cc1	2389019	JGGNCXSXUIGPBD-MZJWZYIUSA-N	524.419	5.387	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2I)ccc1OC(=O)c1cccc(Br)c1	2521190	GXCWLWQFNGHDHN-DHRITJCHSA-N	579.188	5.045	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2531367	UOEVYAFWPLBEMS-AMVVHIIESA-N	527.791	6.548	50	50	KKGA	
Cc1ccc(COc2ccc(-c3cc(C(=O)N/N=C/c4c(C)nn(-c5ccccc5)c4C)[nH]n3)cc2)cc1	2687457	OAMNUEJKBQRUJC-FDAWAROLSA-N	504.594	5.531	50	50	KKGA	
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NNC(=O)c1ccc(Br)s1	2858953	SFPPDMYPYBYWIS-UHFFFAOYSA-N	510.460	5.047	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4329982	DWQAKNNSRPWKNI-JEPNHJGPSA-N	597.071	5.864	50	50	KKGA	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(/C=N/NC(=O)c3ccccc3Cl)cc2)cc1	13590222	ZSPGESZWZUEMRX-FUGGPRTCSA-N	509.009	6.468	50	50	KKGA	
COc1ccc(C[C@H]2S/C(=C(C#N)\C(O)=N\c3cccc(Cl)c3)N(c3ccccc3C)C2=O)cc1	33366880	ZEQDHPQAFAFMTJ-OGCOBRASSA-N	504.011	6.372	50	50	KKGA	
CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(C(=O)O)[C@@H](O)[C@@H](O)C[C@@]34C)[C@@H]2C1	34039734	CWHJIJJSDGEHNS-MYLFLSLOSA-N	537.137	5.488	50	50	KKGA	biogenic,in-vitro
COc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	100547808	PWZUXGJHIXSQJW-GZTJUZNOSA-N	546.465	6.118	50	50	KKGA	
O=C(c1ccccc1)[C@](O)(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	100694484	OZXULJVVLQDFOG-DHUJRADRSA-N	515.613	6.531	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)[C@H](Cl)C(=O)Nc2ccccc2Cl)cc1	100822073	FVZSQRCBGKCNNW-HKBQPEDESA-N	589.648	9.969	50	50	KKGA	
O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccccc1Br	150353356	ICSHYSXFHIOXEO-GESPGMLMSA-N	847.772	8.010	50	50	KKGA	
CC1(C)[C@@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)N/N=C/c1ccc(Cl)cc1	150500039	XECVRQXOBBVDQS-VEUUAYHBSA-N	635.124	7.067	50	50	KKGA	
Cc1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169714798	XGLABPRCSKMXED-UHFFFAOYSA-N	642.763	8.983	50	50	KKGA	
CCCCCCCCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(OCCCCCCCC)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	169731049	SJRJXXGZEPQMBA-UHFFFAOYSA-N	885.166	14.153	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(O)[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)[C@H](OC(=O)c1ccccc1)C2	169833406	KMZLLTJOTPZGRV-FGYLZTTKSA-N	530.822	6.731	50	50	KKGA	
O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(P(=O)(c3ccccc3)c3ccccc3)ccc1-2	218462506	QZSXXAOHMOQXAZ-UHFFFAOYSA-N	716.757	9.309	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	245325931	HVEKKIFYJCDJLJ-NKWMDNGJSA-N	644.407	9.825	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)n2-c2ccccc2)cc1	1824684	SIJSBRXGXYUAFZ-UZWMFBFFSA-N	549.656	5.764	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2530361	QVCNCDQEGHCLNZ-FJEPWZHXSA-N	520.372	5.763	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1ccc(OCc2ccccc2)cc1	2530455	FVFSNNKEJFXMGR-QXUDOOCXSA-N	534.999	7.055	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532210	OWHKKAXJHRGRHF-WKULSOCRSA-N	537.797	6.004	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	2566895	ZNHWBRIPAQXGBQ-UXHLAJHPSA-N	529.390	5.864	50	50	KKGA	
CC(/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)=C\c1ccco1	9271941	WKYHDFRAUHVJKA-FUCNBADDSA-N	512.422	6.132	50	50	KKGA	
CC1(C)CC[P@+](CC[P@+]2(c3ccccc3)CCC(C)(C)c3ccccc32)(c2ccccc2)c2ccccc21	100697185	KLUCKMHWAYOZEV-UWXQCODUSA-N	536.680	7.686	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C[C@H]4[C@H](Br)[C@@H]3Br)cc2)cc1	239309901	HXOUIALPLJVRQN-YPUOOIQXSA-N	723.414	5.329	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4cccc(Br)c4)ccc32)ccc1OCc1ccccc1	1857800761	LXEAFPNTKTUBMM-SSEXGKCCSA-N	633.520	6.413	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/C(Br)=C/c3ccccc3)nnc2-c2ccccc2)cc1	2297317	ZVHMLLWGBOMOBL-BSZFNXBBSA-N	532.467	5.873	50	50	KKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1	2519930	DKPSLJVDOADWNF-AJBULDERSA-N	535.629	5.412	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)C(=O)Nc1ccc(Cl)c(Cl)c1	2531359	XNLWNYATLHDIJU-AMVVHIIESA-N	540.790	6.108	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1	2544500	NQGBGMISUDACMY-RPPGKUMJSA-N	579.632	5.173	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccccc4I)cc3)cc2)cc1	4231928	KOLSKRABNIVCCH-UXHLAJHPSA-N	639.471	5.384	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2cccc3ccccc23)cc1	4259308	DMIJKLUFGJZFNJ-UZWMFBFFSA-N	504.590	6.010	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C(C)C)ccc3C)cc2OC)cc1	4260509	KVDOJYQCONIPQB-BIZUNTBRSA-N	532.637	6.054	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	4296020	JKSFLYKHZRGKSR-ANRZLXOVSA-N	515.009	6.416	50	50	KKGA	
CC(=O)Oc1ccc(/C(C)=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)cc1	5317806	UXZFAQWNPBDAHW-STBIYBPSSA-N	507.015	5.296	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	36371286	AFPUQLBJNOEKFF-XTYCNURBSA-N	505.227	8.894	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccc(OCc2ccccc2)cc1	51075720	MPCKHNIBBFMJIE-KCSSXMTESA-N	541.076	6.559	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)ccc3OC)n2-c2ccc(C)cc2)cc1	100851941	AGIAXMUJYRLPLL-RWPZCVJISA-N	566.481	5.265	50	50	KKGA	
CC(C)(C)[Si](C)(C)OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN1	169983369	ZLULOCHUEDLXQY-OAQYLSRUSA-N	639.597	9.779	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	245238597	VPRSOPJUGOXLRT-DNQXJSMESA-N	654.413	9.280	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2530656	CECVKBHPADYFFO-ZKJHFGPLSA-N	580.660	6.002	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4230282	GTLXWDKNROFBGL-OJPXDDBDSA-N	517.379	5.739	50	50	KKGA	
COc1cc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc(OC)c1OC	4261310	BABZZZNVPNWOTJ-QXUDOOCXSA-N	562.626	5.908	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1	4283475	CPXDGCFEZTYTEP-OCSSWDANSA-N	569.452	5.557	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1	4335864	XLPWMYOQFMEXFN-DPNNOFEESA-N	583.438	6.512	50	50	KKGA	
N#CC(C#N)=Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C=C(C#N)C#N)s5)s4)s3)s2)s1	97973106	CAVUYUOLINEMKH-UHFFFAOYSA-N	564.767	9.523	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCCC)cc1	102294650	FGLZPDYRHALPKE-JWHWKPFMSA-N	559.755	6.815	50	50	KKGA	
CCc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(Cl)cc2)cc1	2321721	NSCNDUNOHKDQQS-LQKURTRISA-N	506.031	5.401	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4258870	RSLAMEKMEKIKCK-GOJREDGKSA-N	574.681	6.826	50	50	KKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4282437	BMPHZVRGGBVRPG-PNZZTLHMSA-N	513.391	5.914	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4283500	OUFNCGYLDCBWQQ-LALXJTNGSA-N	701.563	6.583	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2OCC)cc1	4330919	RWYZGJDWYFMHGF-LXSZCZAMSA-N	596.680	6.590	50	50	KKGA	
COc1cccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)c1	4530767	CZVSAEYACISAEG-WPWMEQJKSA-N	536.455	5.338	50	50	KKGA	
O=C(N[C@@H]1CCCC[C@H]1NC(=O)c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12)c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12	95713674	VXFKMKXTPXVEMU-AWSIMMLFSA-N	790.884	8.980	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	2322301	YLNVUOZDTZOIGD-LGJNPRDNSA-N	527.393	5.392	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3c(Cl)cccc3Cl)nnc2-c2ccc(Cl)cc2)cc1	2326607	GXVHSQRLJWRPNS-XODNFHPESA-N	530.868	6.445	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2532152	PIPZMWISJJBWHG-ABCFECNYSA-N	558.590	6.196	50	50	KKGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2542771	GMGQVACJIBJTCU-RWPZCVJISA-N	503.898	5.150	50	50	KKGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2543829	YWIRYMVBAJNKDK-VWJSQJICSA-N	534.399	5.554	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210477	FUAISVXOCSLXQO-KVAAJVFYSA-N	605.499	7.779	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@H](C)C4)cc2)cc1	4261152	TXADQCAOTSBSJF-DQKNBXDWSA-N	605.713	5.537	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1	4327302	BOAARMFPWDMXER-NKZWWHGNSA-N	515.791	5.548	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)c(OC)c2)ccc2ccccc12	102285344	QHBIBURMEVXLRB-XPGZBYHPSA-N	617.787	7.344	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)n2-c2ccc(Cl)cc2)cc1	150403601	NGGLSVSGVWNZEG-KVSWJAHQSA-N	651.768	6.069	50	50	KKGA	
C=C[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OCc2ccc(OC)cc2)[C@H]1O[Si](C)(C)C(C)(C)C	169836507	UJZCFJVJVMCEGU-ZDNUIVDRSA-N	616.991	8.124	50	50	KKGA	
COc1ccc([C@H]2O[C@@H]3[C@H](O2)[C@H]2CC[C@@](O)(/C(OCc4ccccc4)=C\[C@@H]4[C@](O)(CO)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]34C)C2(C)C)cc1	169836688	AMCHJVKVPIAIOE-WXENPYGPSA-N	694.982	7.290	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	245238598	VPRSOPJUGOXLRT-LEZVGZISSA-N	654.413	9.280	50	50	KKGA	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@H]4[C@@H](C[C@H]32)O[C@]2(OC[C@H](C)C[C@@H]2Br)[C@@H]4C)C[C@H]1OC(C)=O	257358333	SVMCZVDXTOMZMR-VLRZBFAISA-N	609.598	5.459	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	706185	DFELELAHSPMMEV-HSZRJFAPSA-N	527.543	5.672	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(Cl)cc2)cc1	2531766	NFVJEEIDACBWNL-OCSSWDANSA-N	502.954	5.640	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@H](C)Oc1ccc(Br)cc1	2532289	KHKDVACENMZSOU-JZNDDVEWSA-N	560.242	5.657	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CSc3nnc(-c4ccncc4)n3-c3ccccc3)cc2)cc1	4209261	SCWNKJDSSPLDJW-BIZUNTBRSA-N	548.628	5.099	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)[C@@H]1c1ccccc1[N+](=O)[O-]	16382244	OYUBTVPBJAMMDJ-QFIPXVFZSA-N	512.385	5.258	50	50	KKGA	
COc1ccc(Br)cc1C(=O)N/N=C/c1ccccc1OCc1ccc(Br)cc1	100286527	HYYJKNKIJIPGKO-DHRITJCHSA-N	518.205	5.563	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	102282910	KROAOCYZAXIYQZ-HWLOXFRGSA-N	592.180	7.980	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1OC	102317380	JGVWURGZWSWBFS-NNSKLCRTSA-N	532.980	5.647	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Cl)CCC)CC[C@]4(C)[C@@H]3CC[C@]12C	253499370	FRORSYDIKBYDEQ-CRRVAMEZSA-N	505.227	9.635	50	50	KKGA	biogenic
CC(C)(C)[Si](O[C@H]1CC[C@@H]2[C@@H]3CC[C@]45O[C@@H]4OC(=O)CC[C@]5(C)[C@H]3CC[C@]12C)(c1ccccc1)c1ccccc1	257355956	DVYUEGLGLLLYOX-UXKKDULXSA-N	558.835	6.606	50	50	KKGA	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@H]4[C@@H](C[C@H]32)O[C@]2(OC[C@H](C)C[C@H]2Br)[C@@H]4C)C[C@H]1OC(C)=O	257358331	SVMCZVDXTOMZMR-AKECILMESA-N	609.598	5.459	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2ccccc2)N1	1229153	SOLFNCQVBBAYHA-VWLOTQADSA-N	500.649	5.763	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530147	ADGSGHLLGBCSKP-ZJBNTKRCSA-N	557.433	7.437	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2543126	IYLMKPBKUSHCGP-AMVVHIIESA-N	527.791	6.548	50	50	KKGA	
CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1	2543998	VKNMKOVFSVQWJK-VULFUBBASA-N	501.764	5.484	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	2571708	ABMSYFCZKKBEBG-IPBVOBEMSA-N	542.202	6.057	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2Br)ccc1OC(=O)c1sc2ccccc2c1Cl	4210821	PQMGPVSMMKHLFY-UVHMKAGCSA-N	543.826	6.309	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCC)cc2)c(OC)c1	4355105	SBZXGYAYPAEPBV-OCSSWDANSA-N	567.436	5.333	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)C(C#N)=C(SCC(=O)NCc2ccccc2)N1	8837873	MBKBVVVUQFUWRL-VWLOTQADSA-N	500.649	5.132	50	50	KKGA	
N#CC1=C(S)N[C@](O)(c2ccccc2)[C@@H]([n+]2cccc3ccccc32)[C@H]1c1ccc(Cl)c(Cl)c1	20587052	ZKHAPVKIJFZIOU-KLJDGLGGSA-O	505.450	5.872	50	50	KKGA	
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	45329775	QMAAMJTYNVKJTL-UHFFFAOYSA-N	598.704	6.296	50	50	KKGA	in-vitro
COc1ccc(C2=Nc3ccc(Br)cc3/C2=N\NC(=O)C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1	59727713	PABKPIFXEVJXQS-RIHQVDFKSA-N	600.469	5.366	50	50	KKGA	
CCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1SSc1cc(C(C)(C)CC(C)(C)C)ccc1OCCCC	79642947	OWSMQAVEBQWCTI-UHFFFAOYSA-N	586.992	12.271	50	50	KKGA	
CCOc1cc(/C=N\NC(=O)COc2ccc([N+](=O)[O-])cc2Br)ccc1OC(=O)c1ccc(Br)cc1	150351487	SGXQHZFKAFSXFY-WKIKZPBSSA-N	621.238	5.267	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	2521649	HYYIMSMNZPNYDL-JNIZBEHLSA-N	528.992	6.056	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cc(Cl)ccc1Cl	2530410	HPHITAHXLFQASA-VJZBGCAWSA-N	561.219	5.464	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210388	AXSCUUKCNVBWBM-NNSKLCRTSA-N	529.017	6.845	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1	4231785	PPFZCTNJFMXXJQ-RUMWWMSVSA-N	571.655	5.568	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(OC)cc3)ccc3ccccc23)cc1	4347491	JCFVOUUHDMPHER-UZWMFBFFSA-N	526.589	5.776	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1)c1ccc(Cl)cc1Cl	4527543	MYXPHZDGMUXDBI-OGLMXYFKSA-N	510.450	6.182	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)Nc2sc3c(c2C#N)CCCC3)=C(C#N)[C@@H]1c1ccc(Cl)cc1	12250264	RCTFGISTCVZWPA-DEOSSOPVSA-N	523.083	5.809	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Cl)cc1)c1ccccc1OCc1ccc(Cl)cc1	43761030	FFCOWOMRKCGRQJ-KBVAKVRCSA-N	505.401	6.915	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)c(Cl)c2)=C(C#N)[C@H]1c1ccc(Br)cc1	100541541	ZKDBHUTTXFQNQZ-JOCHJYFZSA-N	536.278	6.657	50	50	KKGA	
O=C(c1ccccc1)[C@](O)(C[C@H](c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	101011062	FTGQPZXMPBKYTM-PDRJUJFWSA-N	577.684	7.883	50	50	KKGA	
Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C(\C#N)C(=O)Nc1c(Cl)cccc1C(F)(F)F	1875389283	IOWLVXWHZHFKEH-XYOKQWHBSA-N	533.259	7.071	50	50	KKGA	
CCCc1ccc(OCC(=O)N/N=C/c2c(OCc3cccc(Br)c3)ccc3ccccc23)cc1	1994762	CUSAFRVVAFAMTJ-FDAWAROLSA-N	531.450	6.663	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1OC(=O)/C=C/c1ccccc1	2521852	PQJHVTCVBCGOTB-ZLVQQNRXSA-N	590.057	5.532	50	50	KKGA	
COc1ccc(C(=O)[C@@H](Br)[C@H](c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1	3106577	PSIXPXATYCPBMX-SFTDATJTSA-N	542.223	5.638	50	50	KKGA	
Cc1ccc(C(=O)[C@@H](Br)[C@@H](c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1	3123132	XECWJKVVNZJOPN-RTWAWAEBSA-N	526.224	5.938	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209388	JTUGGVLBIIMKPX-VFLNYLIXSA-N	583.847	7.055	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4282657	VDXVYFIMGWNNSE-KVAAJVFYSA-N	631.497	6.768	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)cc1	4335734	HTKGCXVFYCWSGS-BIZUNTBRSA-N	515.009	6.584	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccccc1	4366381	UCJWQJZFTLAOCL-OXDIXYSQSA-N	524.573	5.411	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2cccc(Br)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	12360555	LATDDXQVABWFMJ-VWLOTQADSA-N	514.379	5.983	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1	102271852	PZEYXFVHTNPXII-MUFRIFMGSA-N	528.392	5.480	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1	102295187	ROXFNPSKVFYGIX-KCSSXMTESA-N	605.489	5.128	50	50	KKGA	
Cc1cc(I)ccc1NCc1nnc(S[C@@H](C)C(=O)N/N=C/c2ccc(Br)cc2)n1-c1ccccc1	150391437	SYBISGQDWNIVRL-KQPIQEFLSA-N	675.394	6.186	50	50	KKGA	
C=C[C@H](Cc1ccc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1)NC(=O)OC(C)(C)C	218917726	RZCVKOVNJSXVKV-RUZDIDTESA-N	501.743	6.247	50	50	KKGA	
O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)Nc1ccc(Br)cc1Cl	239038736	DUWZDKNDIGKAOQ-WITHRNOMSA-N	625.583	5.379	50	50	KKGA	
C/C(=N\NC(=O)[C@H](C)Sc1ccccc1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1Cl)N2	245246065	GYMBMQSAEYUVIX-PBMPJUTDSA-N	502.083	7.188	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(C(C)C)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530300	YPLURCRDPMQMMM-IPPBACCNSA-N	515.393	5.874	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	3036558	ZJBBMDKZXIRIAQ-UXHLAJHPSA-N	529.390	5.864	50	50	KKGA	
O=C(c1ccc(Br)cc1)[C@H](Br)[C@@H](c1ccccc1)C1(Br)C(=O)c2ccccc2C1=O	3130956	LLJUESDOEQAMBA-WOJBJXKFSA-N	591.093	6.392	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccn(Cc2ccc(Cl)cc2)n1	4229722	MDVDLGKATGXFLG-FJEPWZHXSA-N	549.439	6.436	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4355335	DRYIJPWDDNNKSY-XAZZYMPDSA-N	602.268	6.666	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)nnc2-c2ccc(C(C)(C)C)cc2)cc1	150395048	IBWWIVKZNNUBEF-IBBHUPRXSA-N	657.432	7.013	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@@H]2[C@H](c3ccccc3F)Nc3ccc4ccccc4c3[C@@H]2[C@@H]1Cl	245238167	FCEVFWRDUFKIQW-UJQQIFRWSA-N	505.014	7.926	50	50	KKGA	
COc1cc(C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc(OC)c1OC	2530145	NHEWIHHHMYWXJS-IBBHUPRXSA-N	553.398	6.156	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1	4210408	ZNVCHDVYRUIVNA-OCSSWDANSA-N	521.038	6.646	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1	4293276	QPDKSZVOMTVLMX-WCMJOSRZSA-N	542.419	5.272	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1	4518006	KMNJUVWBBUKDCR-AWSUPERCSA-N	517.658	6.542	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nc4ccccc4n3Cc3ccc(Cl)cc3)ccc21	6135648	YAXBIUCCNQKQQP-DPNNOFEESA-N	552.103	7.108	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2Cl)=C(C#N)[C@@H]1c1ccc(Br)cc1	16676368	ZYWKRDYMHRFWQY-QFIPXVFZSA-N	501.833	6.004	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1OC	100611911	VQDPZBNRNOBTRB-STKMKYKTSA-N	563.683	6.251	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)c(OC)c3)n2-c2ccc(OC)cc2)cc1	100858349	KMOQCOBECNIZKK-QXUDOOCXSA-N	609.708	5.782	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	150553273	UOFNCBIKCSDTNR-KPRPFPDJSA-N	724.380	8.673	50	50	KKGA	
C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	170150525	FRTKXRNTVMCAKI-HPEVMFQJSA-N	613.254	7.321	50	50	KKGA	
Cc1ccc([N+](=O)[O-])cc1N1C(N)=C(C#N)[C@H](c2cccc(Cl)c2)C2=C1C[C@@H](c1ccccc1)CC2=O	2090736	HOAKQWJHPHMEJG-HRFSGMKKSA-N	510.981	6.255	50	50	KKGA	
COc1ccccc1/C=C/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1	2350316	ZLEAEAUTBLVCFY-UOFJPCGLSA-N	518.042	5.812	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4282462	LCSOQVJHSPYULM-DNLMRDPPSA-N	690.348	6.172	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccc2ccccc2c1	8916946	CGSVXSCQZGOVIG-NDZAJKAJSA-N	512.038	6.373	50	50	KKGA	
Clc1ccc(Sc2oc(-c3ccccc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100722528	QAEBYCHMHYIRTM-UHFFFAOYSA-N	549.055	7.766	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	245238599	VPRSOPJUGOXLRT-YGFVOSGVSA-N	654.413	9.280	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2cccc(Cl)c2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	2391560	OWURIWUPIBILSH-XKJRVUDJSA-N	556.229	6.447	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4229665	PTQUQLRMEMWZOV-AYLNWMBDSA-N	553.980	5.608	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4347281	VVLRATIPVOHEIG-MUUPNBPSSA-N	586.269	7.046	50	50	KKGA	
C=C[C@](C)(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C2=C(CC=C2O[Si](C)(C)C(C)(C)C)CC[C@H]1C)/C(=C/C)O[Si](C)(C)C(C)(C)C	169837870	XCYPXQQIOKBWEL-OFNIQSCLSA-N	661.249	12.927	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1	2531251	NUZZIVHWTYJBAC-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccc(Cl)c(Cl)c1	2542547	HWKQQGRFXGJNQW-LUOAPIJWSA-N	525.175	5.608	50	50	KKGA	
C[C@H](Oc1ccccc1Br)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4209269	CTXVYMRUSXDHFO-IXORVSQSSA-N	501.764	5.239	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2)cc1	4258750	MSUYHIHSGSJQGJ-QLUPSLMKSA-N	566.654	6.581	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(Cl)cc3Cl)cc2)cc1	4261058	METZVJDLRZAGFB-RWPZCVJISA-N	501.366	5.531	50	50	KKGA	
O=C(COc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1)N/N=C/c1ccccc1Cl	53319526	PHJPEHCZUJVIQX-DPNNOFEESA-N	570.874	7.514	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4ccc(C(C)C)cc4)cc3)sc2c1	102307169	NDZKDQUPHUNJDB-FJEPWZHXSA-N	537.037	6.435	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@H](OC)[C@H]5OC)C[C@@H]34)[C@H]2CC(=O)O1	257357910	QRYVQICSKFUFLC-HBMGFUARSA-N	829.160	7.592	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4cc(Cl)ccc4Cl)ccc32)ccc1OCc1ccccc1	1857799619	OTBSYOFNHHVESY-SSEXGKCCSA-N	623.514	6.957	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4229969	CWHMRCVKNVHMHW-ATZGPIRCSA-N	649.885	5.671	50	50	KKGA	
O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	4231988	WALAJPAQXUEXDL-RDRPBHBLSA-N	520.010	5.484	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccccc1Br	4282370	NOYQHFJPGDEEGB-BIZUNTBRSA-N	551.444	6.645	50	50	KKGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)COc3ccc4ccccc4c3Br)c2)cc1	4360341	XICAQJMBZMZCAW-MUFRIFMGSA-N	533.378	5.359	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)c(OC)c2)ccc2ccccc12	102283446	RAJNFCUXESHPKZ-YWIBTEMISA-N	616.843	9.788	50	50	KKGA	
COc1ccc(/C=N/c2ccc(Cl)cc2SSc2cc(Cl)ccc2/N=C/c2ccc(OC)cc2OC)c(OC)c1	102296744	NNUQBVWYRUWMGV-WMFSDKRHSA-N	613.588	9.328	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(C#C[C@]1(O)CO[C@@H](c3ccccc3)O[C@H]1CCO[Si](C)(C)C(C)(C)C)[C@H](O)C2	216534134	JWNMIGIXLSBPHC-GTHKPVRDSA-N	500.752	5.434	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(F)(F)F)cc3)n2-c2ccccc2)cc1OC	2321982	FECHKUANIOADFK-FJEPWZHXSA-N	541.555	5.213	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)C(=O)Nc1cccc(Cl)c1Cl	2542898	NOXGYSNYAPVENW-AMVVHIIESA-N	540.790	6.108	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)cc1	2544114	AESYZTNULWIWMT-VWJSQJICSA-N	550.398	5.255	50	50	KKGA	
CCOc1ccccc1NC(=S)NNC(=O)c1ccc(COc2ccccc2Br)cc1	2795301	KAHDNSYSIKVDMS-UHFFFAOYSA-N	500.418	5.058	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)c1	4287029	JWKULXHUIAYQOY-ODIUUIGESA-N	587.470	6.473	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1	8214521	PXKHGMGELZGJQE-ILBGXUMGSA-N	561.547	6.941	50	50	KKGA	biogenic,in-man
COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)cc1	8456138	GKUUYIGZFIUTGZ-HPNXWYHWSA-N	528.612	6.246	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)N1	59735272	VELZLMQHQFRJKP-VWLOTQADSA-N	545.646	5.671	50	50	KKGA	
N#C/C(=C\c1cc(I)c(O)c(I)c1)c1nc(-c2ccc(Cl)cc2Cl)cs1	150467728	ZWRYSPJOEQJJFB-XCVCLJGOSA-N	625.056	7.096	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2cc(C(C)C)ccc2C)cc1	2531748	FGXDHUJOZAZTFJ-HNSNBQBZSA-N	524.617	6.419	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(Br)cc2)cc1OC	2553121	HWGLGTJXOFVISZ-MUFRIFMGSA-N	533.378	5.603	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4283547	JHQLQPBJKRHGIU-HWDKICEFSA-N	536.209	5.893	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4329862	VOZBFQUPRKFEEJ-YSKBPFQOSA-N	570.654	6.546	50	50	KKGA	
C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)cc1	8455920	MJTGAJSXUWZPFD-WBBAFLOHSA-N	546.853	5.013	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OCC)c1	102280271	IQBFWEPYQGIOEP-FEZSWGLMSA-N	524.702	7.464	50	50	KKGA	
CC1(C)[C@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)N/N=C\c1ccco1	106525585	NGAWAOZQDUJGMK-QYMSAERNSA-N	590.640	6.006	50	50	KKGA	
O=C(CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)Nc1ccc(Cl)cc1Cl	239038994	FGLFDHZGWFMNKM-VNUXUXBQSA-N	581.132	5.270	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cc(Br)ccc2OC)cc1	2506315	ZRGNXVQDANFSGW-LGJNPRDNSA-N	562.214	5.212	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)cc1	2531914	YBVIAHJFZVGBLJ-VTNSRFBWSA-N	574.431	5.100	50	50	KKGA	
Cc1ccc(Nc2oc(-c3ccccc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	97976859	SBSYAWHNFQPVNP-UHFFFAOYSA-N	511.585	7.013	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1C	102281117	NRNSDLOHRATEEN-PPOKSSTKSA-N	600.598	7.244	50	50	KKGA	
COc1cc(C(=O)/C=C\c2ccc(OCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc(OC)c1OC	1848444219	XNGWTYXKMUTHTE-FVDSYPCUSA-N	659.783	8.542	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(SC)cc3)nnc2-c2ccc(C)cc2)cc1	1775477	NGUFVUCVBKZWSX-JVWAILMASA-N	503.653	5.216	50	50	KKGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4cccc5ccccc45)cc3)cc2)cc1	2520021	FPWXOWZVJWNXKA-QNKGDIEWSA-N	563.635	5.932	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc2)cc1	2544179	GPZHGGCHJOZRJW-BIZUNTBRSA-N	528.992	6.301	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	2570307	LFGVKYWNZAPQAR-HSZRJFAPSA-N	538.442	5.416	50	50	KKGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)ccc1OC(=O)c1sc2ccccc2c1Cl	4230172	ACOAXWXDCZBYGU-MHDJOFBISA-N	572.042	5.816	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231967	LDYMIIRGVCCOOK-FDAWAROLSA-N	590.082	6.339	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2Br)cc1	4292935	MWNMSXZMXOWVKM-VULFUBBASA-N	546.215	5.593	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)cc1	4335687	GEKIVGZMRPXQKY-OGLMXYFKSA-N	509.400	5.540	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4354753	VDLGQBWYGPIESM-FABQOPTDSA-N	593.463	6.719	50	50	KKGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2[C@H]1c1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(F)cc4)c32)cc1	33354793	OGMRHIAQPIJOCU-PSWAGMNNSA-N	586.562	5.181	50	50	KKGA	
CC(=O)c1nn(-c2ccccc2Cl)/c(=N/c2ccccc2SSc2ccccc2/N=c2\sc(C(C)=O)nn2-c2ccccc2Cl)s1	150382431	VTXZPWRXTBFNKV-XGHKFRFXSA-N	721.742	9.157	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCSSc1ccccn1)OC(=O)CCCCCCCCCCCCCCC	150587471	FKHHBNZLKDHJAH-VQJSHJPSSA-N	889.256	12.879	50	50	KKGA	in-vitro
C=C1[C@@H](OCOC)CC[C@]2(C)[C@@H]1C[C@H]1C(O[Si](C)(C)C)=CC[C@@H]([C@@H](O)[C@@H]2OCOCC[Si](C)(C)C)C1(C)C	169833899	QSVVGSLAYROEHM-ZYJVAFQYSA-N	568.944	6.808	50	50	KKGA	
O=c1cccc2n1C[C@H]1C[C@H]2CN(c2oc(-c3ccc(Cl)cc3Cl)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1	195813747	NLYSRJWIUUHADG-SVBPBHIXSA-N	663.565	7.053	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CC[C@@H]4CC[C@@H](O)[C@@H](O)C4)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	215846484	SPLVLZDHFGEUJL-QOKKTHHXSA-N	959.694	8.269	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1OC	2199547	VEWJYYFUTJSBCK-LQKURTRISA-N	522.030	5.237	50	50	KKGA	
Cc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1	2531066	ZEMSBIPDIBHQKJ-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)sc2c1CC[C@H](C)C2	4329750	POYIEKAMXHDPOU-QUQJVCFCSA-N	642.528	5.129	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2OCC)cc1	4329799	KGANKHMALKPDAH-NNSKLCRTSA-N	559.446	6.318	50	50	KKGA	
O=C/C(=C\Nc1cccc(N/C=C(\C=O)c2nc3cc(Cl)ccc3o2)n1)c1nc2cc(Cl)ccc2o1	107264116	YJDCVQYIBRCQPP-WFYKWJGLSA-N	520.332	5.975	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c(Br)cc1OCc1ccc(Br)cc1	164626811	OIRJAVJLCPJOHT-VFLNYLIXSA-N	651.149	7.462	50	50	KKGA	
C[Si](C)(O[Si](C)(C)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)O[Si](C)(C)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	169817470	ZXPAAXLZDARFBX-UHFFFAOYSA-N	705.128	10.480	50	50	KKGA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](Br)C(=O)[C@@]12C	257347008	MHOABUMAFPMXIQ-HJPBPQIASA-N	525.524	5.719	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	2581503	JUTJLLCBCLVMSB-KBVAKVRCSA-N	563.835	6.665	50	50	KKGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4347246	CGBOJEYGWCXEOG-SAEPALGJSA-N	648.499	6.101	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)cc2)cc1	4360553	KCWYVKPHEMUJHM-HNSNBQBZSA-N	504.565	6.330	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)cc4Cl)c32)cc(Br)c1OC(=O)c1cccs1	33354518	GTMDASJKVPBYDU-HXUWFJFHSA-N	632.323	7.044	50	50	KKGA	
CC1(C)CC[P@@+](CC[P@@+]2(c3ccccc3)CCC(C)(C)c3ccccc32)(c2ccccc2)c2ccccc21	100697191	KLUCKMHWAYOZEV-XPSQVAKYSA-N	536.680	7.686	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1	102267195	LDZNHURTXGSWKK-STKMKYKTSA-N	515.702	6.335	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	102288559	TUIOHVYQVWIJHO-JGRMKTMXSA-N	569.211	9.705	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](P(=O)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	118915763	ZPGUJJXRYOPTEY-GWBZMCIWSA-N	572.858	10.490	50	50	KKGA	
CC(F)(F)[C@H](O[Si](OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F	228902272	KKDBVSHKSVOJEY-REOHCLBHSA-N	692.235	7.554	50	50	KKGA	
CCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2	229864253	OCYKIXWOKGZMTB-CFIMQTFUSA-N	674.131	7.938	50	50	KKGA	
CCOc1ccc(Br)cc1C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2506298	TVQZCKBJHKEVAS-VULFUBBASA-N	546.215	5.593	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccc(COc2ccc(Cl)cc2)cc1	4210197	NGMHXJYUKQBUNJ-ATZGPIRCSA-N	575.473	7.770	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc1	4230058	IAVGSEULZZPQGJ-KCSSXMTESA-N	599.441	5.318	50	50	KKGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1	4232306	FBZZHLGGENBZGK-NDZAJKAJSA-N	513.619	5.447	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4282162	DLWZXANPJSDRBI-IWMVZOEBSA-N	592.699	7.703	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4287323	INTZSRDKSBTAHI-OJPXDDBDSA-N	517.379	5.739	50	50	KKGA	
COc1cc(P(=O)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c(-c2c(P(=O)(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)cc(OC)nc2OC)c(OC)n1	169673242	URTBAJVAXRSNTQ-UHFFFAOYSA-N	788.862	7.924	50	50	KKGA	
O=C(OC[C@@H]1O[C@H](Br)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	219897812	WISFGQOOKBVKPD-OEWGIKMGSA-N	659.485	5.640	50	50	KKGA	
CCOc1ccc(NCc2nnc(S[C@@H](C)C(=O)NN=C3CCCC[C@H]3C)n2-c2ccccc2)cc1	245240861	ULZCYFSRIHRZKQ-UXHICEINSA-N	506.676	5.441	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	245326392	JUUAYDGPGAMICQ-DNQXJSMESA-N	620.514	8.426	50	50	KKGA	
CC(=NNC(=O)[C@H](C)Sc1nnc(CNc2ccccc2)n1-c1ccccc1)c1ccc2ccccc2c1	252428114	QGYJANPAOFBLCK-QFIPXVFZSA-N	520.662	6.054	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cc2)c1	2531307	QOKNEXJTAIGWJL-UXHLAJHPSA-N	548.020	5.432	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(OC)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543996	JYTVAGAHLMEUKW-CCVNUDIWSA-N	517.365	5.149	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1	4229940	UXFAPYHLLVXPNP-KCSSXMTESA-N	552.660	5.229	50	50	KKGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)c1	4330607	XIBRUWFDQFSCHH-IZYHBKOJSA-N	619.501	7.393	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4354302	UZNGZRDIVSLBBN-OJPXDDBDSA-N	517.379	5.739	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCCCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1OC(=O)c1ccccc1	4527866	UGKNSMCYXMGGQZ-YXTVXKGXSA-N	678.742	6.083	50	50	KKGA	
O=C(c1ccccc1)[C@@](O)(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	100694488	OZXULJVVLQDFOG-PGUFJCEWSA-N	515.613	6.531	50	50	KKGA	
C/C(CC(=O)Nc1ccc(I)cc1)=N\NC(=O)COc1cc(C)c(Br)cc1Br	150348569	GJZLPINOXLHLMJ-WYMPLXKRSA-N	623.083	5.024	50	50	KKGA	
O=C(CS/C=C(/NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1	198019691	AHVXPWZMNDZOOR-CLIDGEQKSA-O	637.559	7.588	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](Br)[C@H](Br)CC[C@]4(C)[C@H]3CC[C@]12C	257349199	MJONUVUVBROXRW-XNZKQLDXSA-N	530.473	9.245	50	50	KKGA	
N#CC1=C(N)Oc2cc(OC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)ccc2[C@@H]1c1ccc(F)c(F)c1	1775975710	KJTWMNMEFLLJCU-NDEPHWFRSA-N	544.941	6.635	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2529673	QLDPPNKCGYINSL-KVSWJAHQSA-N	534.783	5.272	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2531213	YQYHXKFWJRQGJU-VTNSRFBWSA-N	563.393	5.961	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231838	HYSUDRJODRPNBM-RDRPBHBLSA-N	625.444	5.075	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](CC)Oc3ccc4ccccc4c3Br)cc2)cc1	4258836	GQYNTKVJCLBJCB-MCJRRVPSSA-N	603.513	7.308	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)cc2OCC)cc1	4347454	CGBMGUSXBSFGFG-ICBBGLBOSA-N	552.627	6.288	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)nnc2-c2ccccc2)cc1	100668518	XEJPFJYBGZZJAX-QNKGDIEWSA-N	563.683	6.154	50	50	KKGA	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COCCCCBr)OC	101020992	FXBJAYMRIBXHDK-SANMLTNESA-N	536.636	8.181	50	50	KKGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc(OC)c1OC	102284357	RIAVBEXXFLNGPU-PUHLOBNQSA-N	610.450	5.272	50	50	KKGA	
C[C@H](CCC(=O)N/N=C\c1c[nH]c2ccccc12)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	245241726	NSYXTAJIOOWVSE-KBEJUEDDSA-N	533.757	6.025	50	50	KKGA	
COc1ccc(O/C=C/[C@@]23O[C@@H](C[C@@H]2O[Si](C)(C)C(C)(C)C)[C@](C)(Sc2ccccc2)[C@@]3(O)C2=CCCO2)cc1	257358025	RHGHJQZRJCGBPL-RDNKZUTHSA-N	582.835	7.106	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/C(Br)=C/c3ccccc3)n2-c2ccccc2)cc1	2335765	JOAOVYPNIFOUOA-BSZFNXBBSA-N	532.467	5.873	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1	2531811	KJUUJPSTTIKTRB-DPNNOFEESA-N	566.639	5.358	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2532189	FJDSAEWKYNRRPU-BKWZTHLVSA-N	587.426	5.805	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2OC)cc1	4231883	UUGRMVFQTHJEJV-STKMKYKTSA-N	601.681	5.658	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)ccc1OCc1ccc(Cl)cc1	4283170	BBFRUDPEXPYGNX-VTNSRFBWSA-N	515.997	5.351	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4354612	YQQYWZXJNOCXKQ-ZKJHFGPLSA-N	536.209	5.893	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cc(Cl)ccc3Cl)cc2OCC)cc1	4354793	UIYDCXBVIXXPLO-WKULSOCRSA-N	544.391	5.099	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3cc(Br)ccc3OCc3ccccc3)cc2)cc1	4360638	HWJHXUFXWDYTMO-FDAWAROLSA-N	529.434	6.679	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(C)cc4)cc3)cc2OC)cc1	4365770	ODVUJIKCPWDAOZ-FMFFXOCNSA-N	538.600	5.964	50	50	KKGA	
CCCCOc1ccc(/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c2ccc(OCCCC)cc2)cc1	25577825	LTQIBWTZZUSNOI-NFHPJVLCSA-N	536.717	6.376	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1c2ccccc2cc2ccccc12	51075735	YVKAHQJJIRBBIU-DPNNOFEESA-N	535.072	7.287	50	50	KKGA	
c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1	59029793	MUALRAIOVNYAIW-UHFFFAOYSA-N	622.688	9.176	50	50	KKGA	in-vitro
CCCCCCCC(=O)Oc1ccc(N2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	169618612	ZOTGJEMFGUOKSC-RDGPPVDQSA-N	529.269	5.379	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	245326400	JUUAYDGPGAMICQ-YGFVOSGVSA-N	620.514	8.426	50	50	KKGA	
C[C@]12CCN(C(=O)c3cc(S(=O)(=O)N(Cc4ccccc4)c4ccccc4Cl)ccc3Cl)C[C@@H]1[C@H]2Br	2325845915	ULBSYLFFNHKYGI-RMXYQJDTSA-N	608.385	6.634	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/C(Br)=C/c1ccccc1	1827642	GINTZFDXWHQEJK-QIJPBRGASA-N	539.933	6.114	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(C(C)C)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2530165	LOACIZFSMPSWSN-IPPBACCNSA-N	515.393	5.874	50	50	KKGA	
C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210040	YKZIDXXPBNMMFO-FYDYWCEBSA-N	523.954	5.600	50	50	KKGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3cc(Br)ccc3OCc3ccc(Cl)cc3Cl)nc2c1	8405690	IBRILWSBZQOIII-RQZCQDPDSA-N	513.222	7.584	50	50	KKGA	
O=C(C(/N=C(\Cl)c1ccccc1)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCOCC1	100472549	QSDVKZXCQOVQDL-NOFAWUGESA-N	616.121	6.894	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1	102274156	RLXSKEOLVZLJKF-FMFFXOCNSA-N	618.569	6.173	50	50	KKGA	
CC1(C)c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2Oc2c1cccc2P(=O)(c1ccccc1)c1ccccc1	138060187	MLFWUIFQRRZREV-UHFFFAOYSA-N	610.630	7.397	50	50	KKGA	
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)c1	2532144	DIROFIFZUONYAH-AMVVHIIESA-N	506.393	5.035	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1OC(=O)c1sc2ccccc2c1Cl	2542529	LUQCKNKVTNWIFY-XKJRVUDJSA-N	576.845	6.178	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1	4261161	HEKKVPZFERHDBI-HTPDPPHASA-N	531.392	5.538	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4303037	ZYLLEOIZIQZWIU-YEVVNVGGSA-N	507.373	6.283	50	50	KKGA	
N#CC1=C(N)N(c2nnc(SCc3ccccc3Cl)s2)C2=C(C(=O)CCC2)[C@@H]1c1ccsc1	12375584	YBAPPQAEUQMOPS-LJQANCHMSA-N	512.085	5.850	50	50	KKGA	
c1ccc([P+](Cc2ccccc2C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	68568896	NREIUFSWLHXDSG-UHFFFAOYSA-N	628.736	8.675	50	50	KKGA	
CC1(C)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)N/N=C\c1ccco1	105484941	MKKBQGZFFXADBU-OADPBGPJSA-N	559.410	5.007	50	50	KKGA	
CCO[Si](CCCCCCCCCCCOc1c(F)c(F)c(F)c(F)c1F)(OCC)OCC	169744982	YAAQJDPGHMLLJH-UHFFFAOYSA-N	500.621	7.320	50	50	KKGA	
CC(C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@]2(C)C=C[C@H]1C[C@]2(O)/C=C/[C@H](C)COCc1ccccc1	169833319	VULSGKUUSZZNST-CRPDJKNISA-N	512.851	8.023	50	50	KKGA	
Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(Oc3ccc(Cl)cc3Cl)nc12	1112267	UBRBARFDVFZBDC-QGOAFFKASA-N	512.374	5.440	50	50	KKGA	
Cc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)s1	2348237	CXBDSIJUECEFRY-ZMOGYAJESA-N	512.458	5.309	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cccc2ccccc12	2543726	YDDGPRFAWAWEEN-MUFRIFMGSA-N	530.378	5.219	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1	4259793	CNHFKKZHKHOROB-MZJWZYIUSA-N	522.790	5.044	50	50	KKGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OCC)c1	4292391	REZGHOWWRZEVDV-AJBULDERSA-N	516.594	5.351	50	50	KKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	5359236	XFCCCPKULGHDBF-WKULSOCRSA-N	517.869	6.677	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/C(Br)=C/c1ccccc1	50861396	RSDFFISHAGFEMN-WMADTVMISA-N	539.886	6.368	50	50	KKGA	
CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1/N=C1\[C@H](Br)[C@H]2CC[C@@]1(C)C2(C)C	252485029	GMRWFFOCVOKFBW-NNVRNANHSA-N	530.506	7.834	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	2521727	BTQWJTCUXRICOX-KVSWJAHQSA-N	533.820	6.610	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1	2531753	SPVQDVNTKVNKRZ-UVHMKAGCSA-N	536.209	6.138	50	50	KKGA	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	2553515	VUSBWOYDRZAXGY-JUCPORTRSA-N	502.310	5.038	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	4261082	QYHYGQUIMUEHQI-VOZXZEHESA-N	505.785	6.174	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	4347138	CDBQQRJWSMXWLB-ROPCREHHSA-N	602.257	7.503	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1)c1ccccc1Cl	4365464	XTTBATMWEIGFAM-KBVAKVRCSA-N	519.384	6.556	50	50	KKGA	
CCCCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OCc4ccccc4F)cc2)C(C#N)=C(N)O3)cc1	8854903	KQKUGNXCKDWUOG-AREMUKBSSA-N	510.569	6.192	50	50	KKGA	
CC(=O)O[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)c1ccc(O)cc1C[C@H]3CCCCCCCCCBr	82048840	KFPTYJLFIUUHEJ-LIHJZYAESA-N	519.564	7.922	50	50	KKGA	
Fc1c(F)c(F)c(P(CCP(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F	95713538	IGLFIYOFKVGEBP-UHFFFAOYSA-N	758.226	8.034	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1ccccc1OCc1ccc(Br)cc1	102316173	LLZMFYOSXASSJA-KVSWJAHQSA-N	535.225	5.215	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(=O)CCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	253522758	PZBUHTHCCFTXDY-RDNBDWONSA-N	658.644	11.169	50	50	KKGA	biogenic
CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2513440	OOJYLCVIVQSBSV-HNSNBQBZSA-N	543.019	6.609	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2529618	WFTOESAWLPGOOG-KCSSXMTESA-N	555.974	5.176	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)ccc3OC)nnc2-c2ccc(C)cc2)cc1	2604587	NZFNKCYEVNOVBE-RWPZCVJISA-N	566.481	5.265	50	50	KKGA	
Cc1ccc(Sc2c(/C=N/NC(=O)c3cc(Br)ccc3O)c(C)nn2-c2ccccc2)cc1	2900344	ZBNRBOSXYNRZFE-JFLMPSFJSA-N	521.440	5.872	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1sc2ccccc2c1Cl	4209945	FXYFAXSAVQYRJR-CQFRCADLSA-N	577.873	7.007	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1	4229700	NCGNDWIMDDZYIO-XAZZYMPDSA-N	592.906	6.050	50	50	KKGA	
Cc1ccccc1C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4302967	BIODQLMYPYRIRW-VTNSRFBWSA-N	547.394	6.504	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)cc1	4347485	YPVPCWVRRIOZCP-QNKGDIEWSA-N	603.469	6.391	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCC)cc3)c(OCC)c2)cc1	4354969	KGTDEBXJHBOHMS-TWKHWXDSSA-N	504.583	5.646	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1OC	100873401	QAOCOHNULYRMKP-CCVNUDIWSA-N	542.448	5.501	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(N)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	707329	NKOIXZRXQZVBCI-HSZRJFAPSA-N	528.436	5.960	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccc(Cl)cc1Cl	4210210	QHYISHGVOAJQHT-KKMKTNMSSA-N	503.794	6.845	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4230293	CPWYNZQQXPKEJF-NZEOBHLKSA-N	507.373	6.283	50	50	KKGA	
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4259485	YHIKWQAARMQOQZ-HNSNBQBZSA-N	600.100	5.200	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2OCc2ccccc2)cc1	4287035	GZMYDNHMMVZHLL-FMFFXOCNSA-N	587.470	6.800	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4327283	LONXTALWLVFIIO-WKULSOCRSA-N	582.248	6.113	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1cc(Br)ccc1F	50860387	LYBKBLMOTFMMJL-KKMKTNMSSA-N	531.838	5.882	50	50	KKGA	
O=S(=O)(O)[C@H](c1ccccc1)[C@H](n1nnnc1-c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100725689	DESQZLHOVRXFSD-ZQWAWDFXSA-O	591.653	5.462	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)[C@@H]2CCC[C@@H]2P(c2ccccc2)c2ccccc2)c1	199826769	LTOHPFFYJMDYFK-SRDHANCCSA-N	522.653	8.043	50	50	KKGA	
C=CCOc1c(Br)cc(C=NNC(=O)N/N=C/c2cc(Br)c(OCC=C)c(OC)c2)cc1OC	250283882	PLHDAHJULPQKAZ-XCFJXVFOSA-N	596.276	5.026	50	50	KKGA	
CC(C)Oc1ccc(Br)cc1C=NNC(=O)N/N=C/c1cc(Br)ccc1OC(C)C	250595104	YXCCOAFLNXGUQA-CGDLMUABSA-N	540.256	5.453	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OC)c(Br)c3)n2-c2ccc(C)cc2)cc1	1887472	CXQVCGHSMARDQU-RWPZCVJISA-N	566.481	5.265	50	50	KKGA	
Cc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2530157	LKMSMVHZEGEQSS-FJEPWZHXSA-N	507.373	6.203	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2cc3ccccc3cc2O)c(OC(=O)c2ccccc2)c1)c1ccccc1	2531201	XUDYTINATUSKHM-FMFFXOCNSA-N	530.536	5.748	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc(Br)c1O	2695972	LXJRNQNXXLIUFH-OKCVXOCRSA-N	594.535	5.951	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Br)s3)nnc2-c2ccc(C)cc2)cc1	2698376	SPVAFUBIBOELRN-DHRITJCHSA-N	542.484	5.318	50	50	KKGA	
O=C(N/N=C/c1c(OCc2cccc(Br)c2)ccc2ccccc12)c1ccccc1I	2929384	FCTOQYPXTFXJMM-RWPZCVJISA-N	585.239	6.550	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1c(Cl)cccc1Cl)c1cc(O)cc(O)c1	13321732	QAMPOODWTZTPJJ-KIBLKLHPSA-N	510.171	5.510	50	50	KKGA	
CCOc1ccccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccco2)C(C(=O)Nc2nc3ccccc3s2)=C(C)N1	17522628	XFCAXJIYEYPZET-SANMLTNESA-N	571.684	5.995	50	50	KKGA	
COc1ccc(/C=N\NC(=O)c2ccccc2Br)cc1COc1c(F)c(F)cc(F)c1F	32578314	UHOKQWCCYQKLSU-LGUSAWBASA-N	511.269	5.357	50	50	KKGA	
O=C(N[C@@H](C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	100725911	RWKNIVCWUJCGBH-MGBGTMOVSA-O	500.558	5.620	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	102282107	NTNZRRNGWGYFBT-YRRMYEEHSA-N	557.735	7.326	50	50	KKGA	
O=C(Nc1ccc(Cl)cn1)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	102303273	KIYJPJAEIHIOJL-KRUMMXJUSA-O	563.017	5.939	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4cccc(Br)c4)cc3)sc2c1	102307132	CHADWYLGNLWBGA-XODNFHPESA-N	573.852	6.074	50	50	KKGA	
CCOC(=O)c1c(NC(=O)CSC2=C(C#N)[C@@H](c3ccccc3)C(C(=O)Nc3ccccc3OC)=C(C)N2)sc2c1CCCC2	150386666	JTBPDQPSURVZIA-GDLZYMKVSA-N	642.803	6.519	50	50	KKGA	
O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(NC(=O)c1ccccc1)=C(\c1ccccc1)P(=O)(c1ccccc1)c1ccccc1	195776093	WDDPHKQHLUAHDL-MVJHLKBCSA-N	632.569	6.254	50	50	KKGA	
O=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1	195932749	GAVLUHWIRDNCEW-WLTNIFSVSA-N	788.868	8.845	50	50	KKGA	
C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@H](F)[C@@H](F)C(F)F)O[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H](F)[C@H](F)C(F)F	216664773	XODVQHYWYSGHAZ-IWDIQUIJSA-N	918.587	12.429	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(Br)[C@H](Br)CCC[C@]4(C)[C@H]3CC[C@@]12C	257350263	VYXNUQWHPGRLNR-RFBYBFSHSA-N	530.473	9.389	50	50	KKGA	
COc1c(C)cc(P(C2=C([C@@H](C)P(c3ccccc3C)c3ccccc3C)CCC2)c2cc(C)c(OC)c(C)c2)cc1C	1857524015	IJZUXMRBEAYUAS-WJOKGBTCSA-N	608.743	8.946	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccc(Cl)cc1Cl	2543295	URBAWFBHQJCSGY-VVEOGCPPSA-N	532.210	7.437	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccccc4Br)cc3)cc2)cc1	2565221	HUMBVPZSHGBZQJ-FDAWAROLSA-N	543.417	6.320	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C)c(Br)cc3C(C)C)cc2)cc1	4229756	ZGVUYSOMSJYALP-WKULSOCRSA-N	523.427	5.938	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4229832	LUAKIXVPIZFMIY-LAVOGLJOSA-N	585.081	7.271	50	50	KKGA	
COC(=O)c1c(NC(=S)NNC(=O)[C@@H](C)Oc2cc(C)ccc2Cl)sc(C)c1-c1ccccc1	20357255	ZSSUKLOSUNEVJU-CQSZACIVSA-N	518.060	5.257	50	50	KKGA	
CC1(C)[C@@H]([C@@H](Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	72132886	YWSCPYYRJXKUDB-AKHDSKFASA-N	665.014	7.461	50	50	KKGA	in-vitro
OC[C@H](I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95671131	DQVFKOBJDNVRJK-GSVOUGTGSA-N	554.031	5.547	50	50	KKGA	in-vitro
O=C1OC(=O)c2cc(Sc3ccc(Oc4ccc(Sc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21	100477149	XSCOZFKXMPOZGK-UHFFFAOYSA-N	526.547	6.403	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	102269710	SDINMCKYEVEFML-BIZUNTBRSA-N	548.511	6.700	50	50	KKGA	
C[C@H]1OC(=O)C[C@H]2C(C)(C)O[C@@H]3OCCC[C@@]32[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169834964	QQKQEJQTIHXNSW-CPDDJYLLSA-N	522.758	5.063	50	50	KKGA	
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	195764179	XVNZQBSRKFXKSM-UHFFFAOYSA-N	681.466	7.702	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4282128	HENFEDZSXWCKOT-OKWPKLMVSA-N	544.607	6.556	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1	4292386	KPMHRWJIMGYXOS-UPKQYBOFSA-N	547.405	5.748	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc1	4347476	JBMVVZINKYZNTM-FMFFXOCNSA-N	587.470	6.653	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1cc(-c2cccc(OCc3ccccc3Cl)c2)n[nH]1	4528000	KEDWREXSSCZHHY-UVHMKAGCSA-N	525.790	5.541	50	50	KKGA	
CCCCc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1	20572746	OBIPUDGRCIWVHN-HAVVHWLPSA-N	501.552	7.597	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	102294903	SOFAZGYQTLKDBK-FMFFXOCNSA-N	570.155	7.261	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(C)cc1	102303300	FGUKRPTVJZVVFM-ZTKZIYFRSA-N	515.492	7.348	50	50	KKGA	
CC[C@@H](C(C)C)[C@H](Br)[C@H](Br)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257358613	VIGXEFRKXGTJRB-TVXJAPCDSA-N	774.355	10.313	50	50	KKGA	
CCOC(=O)/C(C#N)=C\c1ccc(N[P@](=O)(/C=C(\Cl)c2ccccc2)/C=C(/Cl)c2ccccc2)cc1	1875363395	YOZBKOHEDWOGML-MRKCYHRJSA-N	537.383	8.321	50	50	KKGA	
C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2391487	URQQEHVUBADVTF-JUCPORTRSA-N	502.310	5.038	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2530148	RFSUGKSVYRKEDV-ODNPBWNPSA-N	599.470	7.474	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2Br)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530597	LNQNZXVOZDXIBY-RPPGKUMJSA-N	522.182	5.748	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4229999	BJTYATLEULTKLL-AHIOEPHHSA-N	581.466	7.282	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)cc2OC)cc1	4230197	DSKVXZNFEZLRSU-SJPFGVDISA-N	566.654	6.678	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)Nc2sc3c(c2C#N)CCCC3)=C(C#N)[C@H]1c1ccc(Cl)cc1	12250265	RCTFGISTCVZWPA-XMMPIXPASA-N	523.083	5.809	50	50	KKGA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	195910920	CBBPZOZLUNXNDK-NZAAPPJWSA-N	573.023	10.021	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1cc2cc(Br)ccc2o1	4209788	LIMGLWSMKNGBTN-XODNFHPESA-N	553.821	7.047	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1	4230299	BNEKIXRNZIYOSS-HNSNBQBZSA-N	585.016	5.299	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)cc1	4293236	AVPYYPXMDIXLAS-RWPZCVJISA-N	603.267	5.308	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)ccc1OCc1ccc(Cl)cc1	4302533	DCYVUFMYYNQEJM-MKWQWOMNSA-N	502.998	6.389	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc4ccccc4c3)cc2OCC)cc1	4347386	POPNJRFGWGPWSM-BRVWEASZSA-N	526.589	5.774	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1	4347473	LHKLXGQPDSNLMN-DPNNOFEESA-N	567.439	6.812	50	50	KKGA	
C/C(=N\NC(=O)c1sc2cccc(Cl)c2c1Cl)c1cccc(NC(=O)c2ccc(Br)o2)c1	8456008	LIUWVRQCTSLVDP-LUOAPIJWSA-N	551.249	6.970	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4ccccc4Br)cc3)sc2c1	102306985	DNEIRLWASORJPT-UVHMKAGCSA-N	543.826	6.309	50	50	KKGA	
CC(C)(C)[Si](OC/C=C/[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1	169837512	XBUACGWPBHMLDB-CXMJEVNXSA-N	594.944	6.057	50	50	KKGA	
CCCCC[C@@H](/C=C/[C@H]1[C@H](O[C@@H]2CCCCO2)CC(=O)[C@@H]1Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)O[C@H]1CCCCO1	169982806	GGIODFRWUKSMTA-ZRENUFCUSA-N	614.940	8.778	50	50	KKGA	
CC(=O)NC[C@H](I)C/C(C)=C1\O[C@@H]2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H]1C	254492581	KGBSGBJFEOXATN-MGNMRBONSA-N	623.616	6.746	50	50	KKGA	biogenic
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1	2530623	DZVNAPGTKIYQNV-PMBODDIISA-N	502.570	6.438	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3Br)cc2OCC)cc1	2553714	NOVVGHURXKEHTH-OGLMXYFKSA-N	525.399	5.620	50	50	KKGA	
COc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4355296	BCAXYXFBNBCBHE-ATZGPIRCSA-N	593.419	5.970	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4cccc(Br)c4)cc3)cc2)cc1	4360566	VIPSWYPFKGEQIO-FDAWAROLSA-N	543.417	6.320	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(Br)cc1	100891300	NPXGTUMSWDFCNJ-WSDLNYQXSA-N	527.922	5.879	50	50	KKGA	
COc1ccc(CO[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H](OC(=O)c3ccccc3)C(=O)[C@]3(OCOCc4ccccc4)CC[C@H]2C3(C)C)cc1	169835608	AFDYZILEFRBARR-JMNQKCHLSA-N	716.988	8.925	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@@]4(Br)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	257355712	CEQDUQUVPZBDDR-WEZFJHSXSA-N	546.472	8.360	50	50	KKGA	
COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)N3CC[C@]4(C)[C@H](Br)[C@H]4C3)ccc2Cl)cc1	2325846832	RJTQJFLERWYPGN-RJRADHEHSA-N	603.966	5.990	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)C(=O)Nc1cc(Cl)ccc1Cl	2531161	SLNFHVVSAAOCQV-LUOAPIJWSA-N	569.626	5.717	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc1	2531264	KDAXDPUCOUTZLK-FJEPWZHXSA-N	520.372	5.763	50	50	KKGA	
Cc1ccc([C@](O)(C(=O)OC(c2ccccc2)c2ccccc2)c2ccc(CBr)cc2)cc1	3080800	FPWYWNZYIZBXCI-GDLZYMKVSA-N	501.420	6.459	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210235	OPOJXIHXFXGUTE-LYIFJOSZSA-N	557.853	6.454	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cccc(Cl)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4229668	RACWVWYEOZDDAA-XODNFHPESA-N	529.401	5.965	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCCC)cc3)c(OC)c2)cc1	4261164	FNMWWWHCAHNUGY-TWKHWXDSSA-N	502.567	5.422	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccccc1	4331051	JPZARAGQXYHUHV-XZVOTRMESA-N	538.600	5.801	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4335678	PDDIOAOREQOGLJ-CSBVJMGMSA-N	566.235	5.901	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3)C3=C2C(=O)CC(C)(C)C3)cc1COc1c(C)cccc1C	8455956	DLCFDKVVNIKWTE-SSEXGKCCSA-N	578.669	6.740	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccc(Br)cc1	100744011	TUCPPBOHVAXJKX-VULFUBBASA-N	526.847	5.593	50	50	KKGA	
COc1ccc(/C=N/NC(=O)c2cc3n(n2)[C@@H](C(F)(F)C(F)(F)F)C[C@H](c2ccc(F)cc2)N3)cc1COc1ccc(F)cc1	150393599	FEPVRPKMJGLMDC-GMQXNARNSA-N	635.540	6.808	50	50	KKGA	
CC(=O)c1ccccc1NC(=O)/C(CC(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C)=N\NC(=O)c1ccccc1S(N)(=O)=O	150600414	ISWWGUXWIOCRKT-QZJDNAQXSA-N	745.843	5.819	50	50	KKGA	
COc1ccc(CO[C@H](/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2OC(C)(C)O[C@H]2COCc2ccccc2)cc1	169833831	DDBQPLVVMDYHPS-GYASMQDCSA-N	771.241	11.628	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@]12CCC[C@H]2O[Si](C)(C)C(C)(C)C	169836790	SOAWQOPUJOUNAY-VXQVSLNISA-N	519.839	6.031	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1cccc([N+](=O)[O-])c1)N2	229880068	TZFUGBWNJSFOOR-NPIMDBKXSA-N	660.104	7.547	50	50	KKGA	
CC[C@H](Nc1cccc(Br)c1)C(=O)NN=Cc1ccccc1OCc1ccc(Br)cc1	252427931	KYNDUKCXDXQFSU-QFIPXVFZSA-N	545.275	6.131	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Cl)c3Cl)n2-c2ccccc2)cc1OC	2339927	XEZLKPZORWCDBW-CCVNUDIWSA-N	542.448	5.501	50	50	KKGA	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210585	YGIDAEIZJLKOBK-PJAVDKHJSA-N	523.954	5.600	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(OC)cc3)ccc3ccccc23)sc2c1CC[C@H](C)C2	4295993	HGLRGVLUGNVIGR-ZJBNTKRCSA-N	613.692	5.519	50	50	KKGA	
CN1C(=O)[C@@]2(C(C#N)=C(n3cccc3)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c2ccccc21	12416871	RWABYGGOMKZESL-MUUNZHRXSA-N	514.507	5.641	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1	100613357	KHRIHAWZPUWGRN-MZJWZYIUSA-N	601.324	5.710	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	102316724	IQPQTHAULGXLFL-STKMKYKTSA-N	586.571	6.936	50	50	KKGA	
CCCCCOc1ccc(C(=O)[C@@H](CC[C@@H](CN(CCCl)CCCl)C(=O)c2ccc(OCCCCC)cc2)CN(CCCl)CCCl)cc1	150445331	VDMCTCFDOHIDHX-HEVIKAOCSA-N	746.688	9.462	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2	225148242	TZFUGBWNJSFOOR-JLCWPGJYSA-N	660.104	7.547	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/C(Cl)=C/c1ccccc1	2348730	LXMNZDBVTAMQKQ-SAUAZSOMSA-N	508.434	6.062	50	50	KKGA	
COc1ccc(C(=O)Oc2ccccc2/C=N/NC(=O)c2cc(Br)ccc2OCc2ccccc2)cc1	2506334	ZJWKMEWPAABOOP-FDAWAROLSA-N	559.416	6.020	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc3ccccc23)c1	2531556	PQXYXRIWZADTBT-MUFRIFMGSA-N	517.379	5.659	50	50	KKGA	
CCSc1ccsc1[C@@H]1C(C#N)=C(N)N(c2ccc(Br)cc2F)C2=C1C(=O)CC(C)(C)C2	2895296	FTCWLDWRZMLBBU-HXUWFJFHSA-N	532.504	6.703	50	50	KKGA	
O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cc2ccccc2nc1Cl	2941992	HYNNJRPPWDHJAO-LIMNOBDPSA-N	576.470	5.705	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3Cl)cc2OC)cc1	4302786	VXLCTGZJOWPGBT-WKULSOCRSA-N	544.391	5.099	50	50	KKGA	
CCCCc1ccc(C(=O)CSC2=C(C#N)[C@H](c3cccs3)C(C(=O)Nc3ccccc3OC)=C(C)N2)cc1	98050528	OCTVXCFMRPRUQR-GDLZYMKVSA-N	557.741	7.050	50	50	KKGA	
Clc1ccc(-n2cc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc2-c2ccccc2)cc1	100813143	IZTGNGQSAURMGM-UHFFFAOYSA-N	516.004	6.812	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1	100827630	PLHWGSMMYGHIHE-RWPZCVJISA-N	530.868	6.527	50	50	KKGA	
C[C@H]([C]1[CH][CH][CH][C]1P(c1cccc2ccccc12)c1cccc2ccccc12)P(C(C)(C)C)C(C)(C)C	103612560	YGCFHSWSYROCRG-RUZDIDTESA-N	521.645	9.626	50	50	KKGA	
BrC(Br)c1cc2c(cc1C(Br)Br)C1c3ccccc3C2c2cc(C(Br)Br)c(C(Br)Br)cc21	150654375	LRBJNJSAFJOBON-UHFFFAOYSA-N	941.608	11.827	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)c(Cl)c2)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1	1199150	YOJVGHGJZLWZQN-QFIPXVFZSA-N	502.379	5.803	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Br)c3)n2-c2ccc(Cl)cc2)cc1	1878877	JYCFWELQOSQFKD-MZJWZYIUSA-N	556.873	5.601	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1cccc2ccccc12	2284616	BSKPORMUONSKGK-OKCVXOCRSA-N	532.456	6.637	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4209611	RMFMYSWUGILLSL-OCSSWDANSA-N	537.037	6.482	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccc(Cl)cc1Cl	4210683	USFDSIFQADXXEX-KKMKTNMSSA-N	503.794	6.845	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)cc1	4282144	JEWGWKSJNMXVKH-XICOUIIWSA-N	570.605	5.709	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4292399	OOBOPNXHOYBVDZ-ATZGPIRCSA-N	611.482	5.373	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(OCC)cc3)ccc3ccccc23)cc1	4347475	GXIUQBBUXRVOSR-QNKGDIEWSA-N	540.616	6.166	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4354581	JOOOONQVXRHMGQ-KGYDHQQDSA-N	617.496	6.564	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	4372792	AFRPPWLECFLPIV-NXYZXBHKSA-N	501.764	5.239	50	50	KKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccccc1Cl)c1ccc(-c2ccccc2)cc1	5317786	IMGUMMYOJQCYLU-QNKGDIEWSA-N	525.077	7.038	50	50	KKGA	
c1ccc(P(=[N+]=P(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	59111208	FXCZFAOTGUCDBE-UHFFFAOYSA-N	538.591	6.409	50	50	KKGA	in-vitro
CC1(C)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)N/N=C/C=C/c1ccc([N+](=O)[O-])o1	98052557	JTUXTPWYZXWOIB-UEJBELNISA-N	630.445	5.580	50	50	KKGA	in-vitro
C[C@@H]1[C@@H](c2ccccc2)[C@](C(=O)c2ccccc2)(c2ccccc2)OP1(c1ccccc1)(c1ccccc1)c1ccccc1	101010996	MVTYKNSHIPSGHL-HTRMOJQNSA-N	590.703	8.412	50	50	KKGA	
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(/C=C\c1cccc([N+](=O)[O-])c1)=N\NC(=O)C[N+](C)(C)C	101130950	YFHFIBWGRXORPO-GVQTYPMCSA-O	606.732	6.119	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1C	102280487	JMOKLNKQMODLNG-DFKUXCBWSA-N	543.546	8.128	50	50	KKGA	
COc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	169715010	NNQKIDCOIYZFFG-UHFFFAOYSA-N	672.789	8.992	50	50	KKGA	
COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(N2CC[C@H](CO[Si](C)(C)C(C)(C)C)C2)nc1F	169794021	POKUJHAYXYKFDA-ZKMPZPQNSA-N	527.757	5.457	50	50	KKGA	in-vitro
C[Si](C)(C)O/C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)=C(\CC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C	169810669	REUJKLTUMDGQGG-XVIFHXHVSA-N	717.114	12.750	50	50	KKGA	
C=C(C)[C@H](c1cc(C(=O)OC)c(C=O)o1)[C@H]1C[C@](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(Sc2ccccc2)C(=O)O1	257358498	UUTCRHLQTVDPPQ-TXFAQVLISA-N	682.911	7.352	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2cc(Cl)cc(Cl)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	1432013	FKWUOXLBZPJBSV-RUZDIDTESA-N	504.373	6.527	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccc(OCc2ccccc2)cc1	2320941	HQAJKEQSOUWEPJ-MZJWZYIUSA-N	541.123	6.305	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(CC)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521777	JOTCZXYIDMBPAH-WKULSOCRSA-N	515.393	5.703	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1	2532079	QDLCARIXXHCTQJ-XKJRVUDJSA-N	563.235	5.164	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4209536	FDZUTXUIGXECAJ-NNSKLCRTSA-N	529.017	6.845	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1Cl	4302341	QYNWQZQADRZOLV-UIUUPTCRSA-N	537.399	6.292	50	50	KKGA	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4302684	JGGXDDFLXWSEAD-WOLHVBPDSA-N	546.761	5.148	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	4329666	VCXWDMVYVHFURX-ZBNAGYFTSA-N	522.988	6.783	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)cc1	4347365	VBWPHGVZYYQYNT-FMFFXOCNSA-N	587.470	6.800	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c4ccccc4cc4ccccc34)n2-c2ccccc2)cc1	1835587	SDZBKGHKWLVCAF-FMFFXOCNSA-N	543.652	6.492	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3cc(Br)ccc3OC(=O)c3ccccc3Cl)cc2)cc1	2543346	WIELOHCUKSWVMI-VTNSRFBWSA-N	577.862	6.973	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@@H](C)Oc1cccc(Cl)c1	4287072	ZLVPHJBTKIEJMC-NKZWWHGNSA-N	515.791	5.548	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1	4335816	XIMOJVAFYRKTTN-YGBXPQNZSA-N	594.289	6.682	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	102280443	HRCXKILCGZQLCQ-KEIPNQJHSA-N	621.016	7.589	50	50	KKGA	
O=C(N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N/N=C/c1ccc(OCc2ccc3ccccc3c2)cc1)OCc1ccccc1	150353587	AFGQCRQUKYPFSZ-LFIPRODESA-N	854.960	8.850	50	50	KKGA	
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=C/[C@H](C)C(C)C	195933677	SPHUIJWPZSWHEE-IYBFNROZSA-N	510.923	10.671	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)[C@@H]1c1ccc(Br)cc1	1199328	YZCQDWHPHWLABY-QFIPXVFZSA-N	501.833	6.004	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2530605	APOOTDPMSJEAHK-KCSSXMTESA-N	535.427	7.309	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cc4ccccc4cc3O)cc2OCC)cc1	2531927	QDAJCLANFUHWHF-ZCTHSVRISA-N	512.562	5.716	50	50	KKGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210442	RXQVSUQFZFUEOX-LGJNPRDNSA-N	509.927	5.211	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	4232093	FHPCMSQZUSRVQZ-OCSSWDANSA-N	598.906	6.246	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4282687	CTCDCRKOCXKVGO-XJECJHNESA-N	661.523	6.777	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)c1ccc(Cl)cc1Cl	4327158	QHKIZWROEQLSII-XAZZYMPDSA-N	602.268	6.666	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C)ccc3C(C)C)cc2OC)cc1	4335859	UXDFOXMWISJZHV-FDAWAROLSA-N	518.610	5.664	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1OC	4365766	DZDLAKAYAIAHQT-DPNNOFEESA-N	603.469	6.337	50	50	KKGA	
O=C(N/N=C\c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1)[C@@H]1COc2cc3ccccc3cc2O1	22077314	JRCIGFYNHDOGLA-KYDNBKNYSA-N	501.753	6.350	50	50	KKGA	
O=C(N/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1)c1ccc(I)c(O)c1	150361231	TUOVPINRMXAGLH-OPEKNORGSA-N	724.074	5.549	50	50	KKGA	
C=CCN1C(=O)C(=NNC(=O)/C(=C\c2ccc(N(CC)CC)cc2)NC(=O)c2ccccc2Cl)c2ccccc21	245326379	JSBFQWKEBCONHZ-OWMMDLRJSA-N	556.066	5.010	50	50	KKGA	
CO[C@H]1O[C@H]2CC[C@@H](c3ccccc3)C[C@H]2[C@@H](SS[C@H]2[C@H]3C[C@@H](c4ccccc4)CC[C@H]3O[C@@H](OC)[C@@H]2NC(=O)c2ccccc2)[C@@H]1NC(=O)c1ccccc1	257346949	HBQZSSYTOYGXCL-LPFJOTSASA-N	793.064	8.613	50	50	KKGA	
C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4210144	CPQRBGIEOATTLI-PJAVDKHJSA-N	523.954	5.600	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)c1cccc(Br)c1	4302661	KKMYPYTZFVVOIG-ZMOGYAJESA-N	502.162	5.195	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4354125	MVBGULLHVFPNCJ-OPLPFDMTSA-N	577.464	7.196	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	4366337	RQXBBEIWOLRKJD-LQCVWJHPSA-N	543.417	6.253	50	50	KKGA	
CSc1sc(C)cc1[C@H]1C(C#N)=C(N)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC(C)(C)C2	27550520	HFDBKYYIQGYVQV-FQEVSTJZSA-N	503.615	6.738	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1	102280561	RYKWAGYHZKFCGW-STKMKYKTSA-N	563.566	8.763	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	102316337	GVKTYOILKLFXFF-OCSSWDANSA-N	598.906	6.246	50	50	KKGA	
C=CCOc1c(I)cc(/C=N/NC(=O)c2cc(Br)cc(Br)c2O)cc1I	150347944	BVHXHZVIKAXXPZ-GZIVZEMBSA-N	705.910	5.455	50	50	KKGA	
CCCCCCCCCC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	239165025	NIRMOMHGUKKFAF-OMIWWWDHSA-N	569.334	6.015	50	50	KKGA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(Br)C(C)=O)[C@@H]2CC[C@@H]3[C@H](Br)C(=O)CC[C@@]3(C)[C@@H]21	257356993	LLUDYVMBVXVHTF-XZUURYNFSA-N	532.313	5.236	50	50	KKGA	
Cc1ccc(NC=C(NC(=O)c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	1857801090	VJRKWQHYOTVURB-UHFFFAOYSA-O	513.601	6.630	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1ccccc1Cl	1144932	JCXWKAAYCHSEIY-JOCHJYFZSA-N	529.818	5.895	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cccc(Br)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2584813	RHQDSWBIEOQJIG-RPPGKUMJSA-N	522.182	5.748	50	50	KKGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	4210496	BYUBSCHEOMATFZ-FJEPWZHXSA-N	521.038	6.735	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4355458	XONWPVMOKAGDEA-QCLOQBNLSA-N	543.417	6.253	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1cc(-c2ccccc2OCc2ccccc2Cl)n[nH]1	4527962	IFFRDSYIQYZCDK-UVHMKAGCSA-N	525.790	5.541	50	50	KKGA	
CCCCCCCCCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	102266791	IMJVEFLNPPPXKZ-JGRMKTMXSA-N	522.693	7.709	50	50	KKGA	
C#CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)CCCCCCCCCCCCC	102316471	SWPHWQQIMLYUGS-ZTKZIYFRSA-N	520.512	5.729	50	50	KKGA	
CCCCCCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1	239165024	NIRMOMHGUKKFAF-NTQGCYDRSA-N	569.334	6.015	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCBr)CC[C@]4(C)[C@@H]3CC[C@]12C	252428275	WHLHUXVTEZCHGA-FCVYVCDASA-N	521.624	8.725	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3cccnc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2	1022990	QKDWKOXPYKBDJP-JOCHJYFZSA-N	502.640	5.139	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)sc2c1CC[C@H](C)C2	2520296	SAJINWOCYOTTHD-ZTCTXGLISA-N	598.519	5.480	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccc(Cl)cc1Cl	2532285	ZDESRNWLIFXENK-RPPGKUMJSA-N	506.183	6.047	50	50	KKGA	
N#CC1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	2762404	IQPWNNCUMQBKDH-SIBVEZHUSA-N	530.506	6.312	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1OC	4355649	ROFAYAQBWYWCJB-IDBQEEKWSA-N	548.595	6.147	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cn1)C(N)=C(C#N)[C@@H]2c1ccc(Cl)cc1Cl	8405785	NYQYWBYEYCOSEO-FQEVSTJZSA-N	518.242	6.092	50	50	KKGA	
Cc1cc(Br)ccc1N1C2=C(C(=O)CCC2)[C@@H](c2cccc(F)c2)C(C#N)=C1n1cccc1	12445886	GBHLIEQMFAQHKY-VWLOTQADSA-N	502.387	6.701	50	50	KKGA	
CCSc1ccsc1[C@H]1C(C#N)=C(N)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC(C)(C)C2	27550531	AVZPOHZVQKAHQU-FQEVSTJZSA-N	503.615	6.820	50	50	KKGA	
C[C@@H]1CN(c2oc(-c3ccc(Cl)cc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](C)O1	33353128	YHCNGLADAVKKSW-JWQCQUIFSA-N	554.050	6.228	50	50	KKGA	
O=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1OC(=O)c1ccccc1)/C(=C\c1cccs1)NC(=O)c1ccccc1	150349324	NXECMCABMXJXFS-YZOKFQGHSA-N	619.453	5.559	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	252428129	QWYTWCUOTIWUPQ-JQSHXNIYSA-N	590.883	7.313	50	50	KKGA	
CC(C)(C)c1cc(NC(=O)NNc2cc(C(F)(F)F)nc(-c3ccccc3)n2)n(-c2ccc(C#N)cc2)n1	2325879213	MTNGFGOXXUJHMY-UHFFFAOYSA-N	520.519	5.666	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2530591	BDFMDNXBFJCNBD-ZMOBYHMNSA-N	521.784	5.792	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(C)cc4)cc3)cc2)cc1	4360587	YNUWRQAQMQHZQG-PPOKSSTKSA-N	536.628	6.736	50	50	KKGA	
O=C(COc1c(Br)cc(Br)c2cccnc12)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1	4577688	IXRVXSBNRJUWDF-IBBHUPRXSA-N	605.290	6.142	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)n2-c2ccccc2)cc1	150429457	FFXQJCSNVJTMHI-FJEPWZHXSA-N	643.405	6.705	50	50	KKGA	
O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)Nc1ccc(Cl)cc1Cl	239038995	FGLFDHZGWFMNKM-WITHRNOMSA-N	581.132	5.270	50	50	KKGA	
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccccc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	252427753	DSXQTTNZNHITDJ-ZLXJHVGMSA-N	560.459	7.594	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1)c1cccc(Cl)c1	2552696	ACOPDFSCVIOKGL-KBVAKVRCSA-N	519.384	6.556	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1	4259076	YHVVKWGETMUZBK-HNSNBQBZSA-N	615.484	5.768	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4260965	WQVDVBKRSKTVCP-FABQOPTDSA-N	625.458	5.782	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1	4330205	TXEODFPHNKBSMJ-YDJQKXNPSA-N	575.459	6.528	50	50	KKGA	
C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100212089	ONNGJOMABHCYGX-BIZUNTBRSA-N	564.649	7.488	50	50	KKGA	
O=C1OC(=O)[C@@H]2[C@H]3CCc4ccc(Br)cc4C3=C3c4cc(Br)ccc4CC[C@H]3[C@@H]12	101094101	UHPWIMGYLOOUOC-FHTPNYMGSA-N	514.213	5.577	50	50	KKGA	
CCO[Si](CCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC	169806583	JVAFDQZZUMUFSM-UHFFFAOYSA-N	524.390	6.759	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Cl)c3Cl)n2-c2ccc(C)cc2)cc1	1795493	NVJSHMMGXDIQSN-CCVNUDIWSA-N	526.449	5.801	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)ccc1O	2293508	IXLJCPWWZYFUME-RWPZCVJISA-N	522.030	5.243	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1	2518471	SNACHOWHBLSIBJ-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
BrCc1ccc([C@@H](Br)[C@H](Br)c2ccc(CBr)cc2)cc1	3124399	LYIAPZKOYVAIAG-HZPDHXFCSA-N	525.904	7.049	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)sc2c1CC[C@@H](C)C2	4347252	DSTWYCISLGJXMJ-RRFMBALQSA-N	618.111	6.164	50	50	KKGA	
CCOc1cc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(Br)cc1OC(C)C	20175487	XKIMRCRJIYANSJ-VGOFMYFVSA-N	508.756	5.742	50	50	KKGA	
C/C(=N/NC(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)c2ccc(Br)o2)cc1	20568516	SRXMNSOVVSRWKH-BGKPUJFNSA-N	522.443	6.236	50	50	KKGA	
COc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	239339269	LXVFCPQOZQMSBZ-ADWPFFDDSA-N	511.987	6.550	50	50	KKGA	
CC1(C)[C@@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)N/N=C/c1cc2ccccc2cc1O	827827459	DNLLWVDFRFFLDF-XGIBKPIRSA-N	666.738	7.272	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)nnc2-c2ccc(C)cc2)cc1	2390667	XRTDGOOHWJOIKW-FMFFXOCNSA-N	563.683	6.073	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2513453	FHKFSGWFNSFZIT-BIZUNTBRSA-N	528.992	6.301	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2531130	JJUJJEAPKSRNQM-IURWMYGYSA-N	562.236	7.202	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(Cl)cc2Cl)c1	2531575	PHLVIRUWVQUZEI-FJEPWZHXSA-N	507.373	6.203	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4210932	ZTYWXSJQHZNQRC-IBBHUPRXSA-N	593.886	7.219	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)sc2c1CC[C@H](C)C2	4347253	DSTWYCISLGJXMJ-SEOLQJCDSA-N	618.111	6.164	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)cc1	4355316	LHAYOQSVEOSRFZ-MUFRIFMGSA-N	515.393	5.921	50	50	KKGA	
BrC(Br)c1ccc2ccccc2c1-c1c(C(Br)Br)ccc2ccccc12	101009852	LPOJJGAIBYMCBV-UHFFFAOYSA-N	597.970	9.237	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)cc1	102280499	NKMOOSBXHMTUSW-DFKUXCBWSA-N	559.545	7.828	50	50	KKGA	
COc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3sc4cc(OC)ccc4c3Cl)cc2)cc1	102306806	JWDRSBURQNPXLH-CCVNUDIWSA-N	524.982	5.320	50	50	KKGA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)[C@H](Br)[C@]2(C)[C@H](/C(C)=C\C=C(c4ccccc4)c4ccccc4)CC[C@H]32)C1	257347787	UKFMVSQONDNDJQ-QBINHLBNSA-N	629.679	9.208	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521773	OMKJXMBADOVGPX-CCVNUDIWSA-N	501.366	5.449	50	50	KKGA	
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O	3938713	ADFOJJHRTBFFOF-RBRWEJTLSA-N	520.390	5.299	50	50	KKGA	in-man
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2OCC)cc1	4232220	ONZYSPVMNQDCAT-QNKGDIEWSA-N	601.681	5.576	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	4287623	WQIABSCMCFUOGJ-RQRWGXNHSA-N	654.333	8.607	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	4296390	HYYIMSMNZPNYDL-AXVACJNXSA-N	528.992	6.056	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2Br)ccc1OC(=O)c1ccc(Cl)cc1	4303026	NONXMYMJIFPYHS-VULFUBBASA-N	501.764	5.484	50	50	KKGA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2nc3ccccc3n2C)ccc1OCCC(C)C	26533556	NVSMTEOXBRVARG-PLRJNAJWSA-N	501.634	7.224	50	50	KKGA	
O=C1OC(=O)[C@@H]2[C@@H]3CCc4ccc(Br)cc4C3=C3c4cc(Br)ccc4CC[C@@H]3[C@H]12	101094097	UHPWIMGYLOOUOC-NLZGTENKSA-N	514.213	5.577	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc4ccccc4c3)cc2)cc1	4282187	UFCXMWNABDUACZ-BVHMBLIXSA-N	510.590	6.156	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cn1)C(n1cccc1)=C(C#N)[C@H]2c1cccc(F)c1	12402323	LKDZEVPQKPJJQP-XMMPIXPASA-N	517.402	6.424	50	50	KKGA	
Cc1c(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C	29492123	FNKNGDZCAQPTKI-OQKWZONESA-N	535.007	5.536	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@@H](C)[C@@H]2CCC[C@@H]2P(c2ccccc2)c2ccccc2)c1	199826742	LTOHPFFYJMDYFK-LCFCVFAESA-N	522.653	8.043	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	252394412	JIMKMDDRROAWOA-HQFBCKHPSA-N	546.432	7.204	50	50	KKGA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](Br)C(=O)[C@@]12C	257357150	MHOABUMAFPMXIQ-RVLCKUIASA-N	525.524	5.719	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	4232193	OONXJTLLAHIHKT-KBVAKVRCSA-N	642.915	5.895	50	50	KKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4261294	HUYUJOHZXNEXCQ-KCSSXMTESA-N	565.427	6.097	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4347460	CIGBXPIZROSSMX-SEOLQJCDSA-N	611.865	7.003	50	50	KKGA	
COCO[C@H]1C(=O)[C@]2(C)[C@@H](OCOCc3ccccc3)C[C@@H](OCc3ccc(OC)cc3)[C@@]3(COC(C)(C)O3)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)CC[C@H]1C2(C)C	169837360	BFLXQOWKLUFGRW-HJXNNFHXSA-N	827.141	8.207	50	50	KKGA	
O=[N+]([O-])c1cc(Br)c2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccccc1)N2	225143721	VLTWEAZQARLVMV-UJGPHIHISA-N	560.857	7.304	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccc(Br)cc2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl	245227586	PRGKSVYNUNGUMJ-WRALFONMSA-N	656.933	6.708	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Br)CCCC)CC[C@]4(C)[C@H]3CC[C@]12C	253502733	UAMJDBHGEBLGGF-XEJKXYHTSA-N	579.773	10.898	50	50	KKGA	
COCO[C@H]1C(=O)[C@@H](O)C[C@@H]([C@]2(OCc3ccccc3)CO[C@@H](c3ccccc3)O[C@H]2CCO[Si](C)(C)C(C)(C)C)/C=C2\CC[C@H]1C2(C)C	257355848	CYIHVNULJUKQHV-CMVQPEEQSA-N	694.982	7.770	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	2521685	FLLIDNJZQHOPQD-LAVRSZNUSA-N	548.220	5.904	50	50	KKGA	
COc1cc(C(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)cc(OC)c1OC	2530443	DZVKEWPNHIVYMI-UVHMKAGCSA-N	503.338	5.002	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(OCc2c(F)cccc2Cl)c1	2840969	ATOINQXBWKYIEM-XHCCPWGMSA-N	500.957	6.267	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)cc1	4283542	GXONBBWQQBFLPG-MBSFUZNYSA-N	670.582	5.909	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1	4287406	RRUNLYUQSSKFHO-UPKQYBOFSA-N	547.405	5.748	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)c2cncc(Br)c2)cc(OC)c1OC	150349331	DSMROLPLZUWJLX-ORBVJSQLSA-N	672.124	5.378	50	50	KKGA	
CC1(C)[C@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)N/N=C/c1ccc(Cl)cc1	150500036	XECVRQXOBBVDQS-OREYQFFLSA-N	635.124	7.067	50	50	KKGA	
CC(=NNC(=O)CSc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)c1ccc(F)cc1	245253532	GMWKXEGTJVDWGM-UHFFFAOYSA-N	524.625	5.804	50	50	KKGA	
COc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc(OC)c1OC	2530648	DEWOFUOIEVYPNO-UVHMKAGCSA-N	547.789	5.111	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc(Cl)c2Cl)cc1	2543780	FQEWJJUDPLADKX-IPPBACCNSA-N	580.262	6.293	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccc(Cl)cc4Cl)cc3)cc2)cc1	2578287	MCENOAWQKPGWFB-VTNSRFBWSA-N	533.411	6.864	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(CCCC)cc3)cc2OC)cc1	4282152	MVQUCEWPCRYBES-RUMWWMSVSA-N	532.637	5.965	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc4ccccc4c3)n2-c2ccccc2)cc1	4527545	SVIRNNVRLQNXRN-TWKHWXDSSA-N	507.619	5.729	50	50	KKGA	
CC(=O)Oc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1	100612681	DWMHZQWGAJWMFB-RDRPBHBLSA-N	534.041	5.454	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	102273575	FOAWKVHIYMALMM-UZWMFBFFSA-N	530.109	6.415	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	102279720	MBMMLXKMEPHIAD-OCSSWDANSA-N	520.457	5.920	50	50	KKGA	
C=CCC[C@H](C(=O)C1(C[C@H](C)CCO)SCCCS1)[C@H]1[C@H](C(=O)OC)C(=O)C[C@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169837647	QAJPMDHHGXVDHQ-SYQHHCKLSA-N	725.102	7.074	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C	253502365	DFUXHMHWOWANRY-DKPGRZEGSA-N	567.836	10.525	50	50	KKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@@H]([C@H]4C[C@H]3[C@H](Br)[C@H]4Br)[C@@]1(Cl)C2(Cl)Cl	254596297	SUSUGGDVAULJNM-JJZFUBORSA-N	524.722	6.241	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccc(Br)s3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2	2188781	XJZQDOQEOLMGHF-NRFANRHFSA-N	586.577	6.568	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc(Br)ccc2OCc2ccccc2)ccc1OCc1ccccc1	2506309	UVMMGAPQKWELQV-FDAWAROLSA-N	545.433	6.380	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)ccc3F)n2-c2ccccc2)cc(OC)c1OC	100743345	PWDKXYBZIJNLCI-IPPBACCNSA-N	600.470	5.104	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)COc2cccc(C)c2)cc(OC)c1OC	150352463	UXLZHFSWALCTDA-VFLNYLIXSA-N	636.293	5.294	50	50	KKGA	
CC(C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]1C[C@@]2(C)C=C[C@H]1C[C@]2(O)/C=C/[C@H](C)COCc1ccccc1	169833182	SKVIFVQYJRCLER-FPWPHSEJSA-N	554.932	9.193	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1cccc(Cl)c1Cl	1819761	ADGUHBMIXALHCH-UVHMKAGCSA-N	516.841	6.137	50	50	KKGA	
CCOc1ccccc1/C=N/NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1	2337340	ZPDZZAQTHIRXJM-NDZAJKAJSA-N	513.667	5.873	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521804	LQJPDPZLUSIKME-VVEOGCPPSA-N	548.810	5.145	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc3ccccc3c2)c1	2531937	KEPAVWVSJCPWBT-MUFRIFMGSA-N	517.379	5.659	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](CC)Oc3ccc(Cl)cc3Cl)cc2)cc1	4259145	RPMRZJKVNHRWLK-ICSRMJQJSA-N	529.420	6.309	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	102284073	JPWAFIMUCNQNFK-OCSSWDANSA-N	564.908	6.029	50	50	KKGA	
N#C/C(=C\c1cc(I)c(OCc2ccc(Cl)cc2)c(I)c1)C(=O)Nc1cccc(C(=O)O)c1	150382239	HYZJOIRNOHFITK-CAOOACKPSA-N	684.655	6.372	50	50	KKGA	
CC[C@@H]1CC/C=C(\C)[C@](O)(c2ccccc2)[C@@H]2C[C@H]3[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]4C=C[C@H]3[C@H]2CC(=O)O1	169834372	KVYDBGDEUCBFTP-BQRVVCRQSA-N	564.883	8.181	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1	1902507	GSITZTDGOVPSBN-RDRPBHBLSA-N	519.074	5.676	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)c1ccc(OCc2ccc(Cl)cc2)cc1	2513446	OLONDGTWADBUJT-KBVAKVRCSA-N	563.835	6.665	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cc2)cc1	4232054	BPLZQHOMLOIIST-QNKGDIEWSA-N	606.100	6.303	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OCC)c1	102282045	KEZGMPFFEWPDJJ-KJFHWCLQSA-N	585.229	9.670	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccc2c(c1)OCO2)c1cncc(Br)c1	150352844	ZOGSTZGNLMJRNN-MWRNPHMMSA-N	626.055	5.081	50	50	KKGA	
COc1cc(/C=N/NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccccc1Cl	150363778	MUCAPRKEHYYWBW-MWBNBJEGSA-N	685.040	6.961	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CCCO)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170162119	KHIWQVOGMPGXTC-UHFFFAOYSA-N	875.576	7.739	50	50	KKGA	
CCCCCCCC[C@@H](Br)[C@H](Br)CCCCCCCC(=O)OC[C@@H](O)CO	1501017427	XXBCOZLVGAZRSV-XUVXKRRUSA-N	516.355	5.891	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](OC)c2ccccc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210863	GECJNPYSKJZLTF-YJGSSNSBSA-N	508.983	5.620	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)/C=C/c1ccccc1	4354522	CTDRKYMEXPHTHT-HOKQKXSGSA-N	536.584	5.422	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)[C@H]1c1ccc(Cl)cc1	12250184	XFHCYKXUBBJCGY-JOCHJYFZSA-N	516.848	5.759	50	50	KKGA	
CC(C)=CC[P+](C[P+](CC=C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	100696715	WAVDUBXTZDIJKX-UHFFFAOYSA-N	522.653	8.214	50	50	KKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccccc1Br	150353410	HYPBFHHOKDVQPJ-FJEPWZHXSA-N	645.145	7.039	50	50	KKGA	
Cc1ccc(P(c2ccc(C)cc2)c2cccc3c2C2(CC3)CCc3cccc(P(c4ccc(C)cc4)c4ccc(C)cc4)c32)cc1	169619635	VLIOMJFCGWZUON-UHFFFAOYSA-N	644.779	8.615	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@@H](c3c(ccc4ccccc34)N[C@H]2c2ccccc2F)[C@H]1Cl	245238164	FCEVFWRDUFKIQW-FYKMEKFVSA-N	505.014	7.926	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cc(Br)ccc1OCc1ccccc1Cl	644059	NIHNSSIYQCJPBP-QFIPXVFZSA-N	513.819	6.132	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(I)c1	1148270	FFCCWLGVICYGQM-NRFANRHFSA-N	567.210	5.992	50	50	KKGA	
Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3c4ccccc4cc4ccccc34)s2)cc1	1895657	VMSSPGHBOFRTFK-RWPZCVJISA-N	514.701	6.688	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1	2531215	UWRXJYXBBSQIAJ-KBVAKVRCSA-N	533.367	6.196	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	2543304	PFVRXRYIDQUWOW-KBVAKVRCSA-N	563.835	6.665	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4296295	MHDXWAIPUOTXIH-OISBRLEKSA-N	577.862	6.906	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2OC)cc1	4327553	VIWAZDYJNXJGAW-NZEOBHLKSA-N	545.419	5.928	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/c1cc(Br)ccc1O	4528037	UIWRJUPORGEUGY-RPPGKUMJSA-N	688.101	6.012	50	50	KKGA	
COc1cc(/C=C(\C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1OCC(=O)Nc1ccccc1	8951659	WUACSBSTBGCYQU-UDWIEESQSA-N	512.547	5.809	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C(\C)c3cccc(Br)c3)n2-c2ccccc2)cc(OC)c1OC	100614115	KOWGKAZZZLLOAS-STBIYBPSSA-N	596.507	5.355	50	50	KKGA	
C/C(=C\CC[C@H](C)C[C@@H](CI)O[C@H]1CCCCO1)COCOCC[Si](C)(C)C	169831895	PBHPBLUBUKPSPA-UBGNHHIESA-N	526.572	6.415	50	50	KKGA	
O=C(/C(N=C(c1ccccc1)N1CCOCC1)=C(/c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCOCC1	257347830	VJTNLPSGPOUERR-BKGICHQMSA-N	666.782	5.987	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CC[C@@H](Br)[C@H](Br)CCCCCCCCCCCCC	1501015221	FMKPVTPJIPPCMU-ACUYYCNJSA-O	920.907	12.771	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	1022979	RZXBPKUMYOOQJP-RUZDIDTESA-N	544.677	5.465	50	50	KKGA	
CCSc1sccc1[C@@H]1C(C#N)=C(N)N(c2ccc(Cl)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2	2520937	KVWXPJBJWMVVCA-HXUWFJFHSA-N	504.508	7.108	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)c1cccc(Br)c1	2532159	SZWMSQCBUSITJZ-DHRITJCHSA-N	516.189	5.503	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532260	VOPQRSNRZHAAGG-JEPNHJGPSA-N	565.025	6.821	50	50	KKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4296134	OLPYYAHYYORABY-HWDKICEFSA-N	536.209	5.893	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCCC)cc1	102279741	LWZHQGGCLAISJV-PPOKSSTKSA-N	616.597	6.944	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	102294572	WQXKFOPBYDMZML-AJBULDERSA-N	558.517	6.156	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)n2-c2ccc(OC)cc2)cc1	150434736	JIZHRJVBBLBTKA-XODNFHPESA-N	647.349	5.425	50	50	KKGA	
COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)(c2ccccc2)c2ccccc2)cc1	196371375	MPWZRRNTMBTDHR-OCBARXQLSA-N	757.964	7.745	50	50	KKGA	
CCCCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	239433369	XOSWUIPYHKIQSZ-CGXNFDGLSA-N	557.323	6.159	50	50	KKGA	
O=C(c1ccccc1)N1c2ccccc2N2C(=O)[C@H](Cl)[C@]2(c2ccccc2)C[C@H]1c1cccc(Cl)c1	252516799	WZLIMKCYPNOKBK-FEVNIDIWSA-N	513.424	6.981	50	50	KKGA	
CCN(CC)C(=N/C(C(=O)N1CCOCC1)=C(/c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	257347695	QSKCDMCGDRKLFG-AZRMSRGFSA-N	652.799	6.997	50	50	KKGA	
C[C@H]1CC(C)(C)N2C(=O)[C@@]3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3cc(OC(=O)c4ccccc4)cc1c32	1118304	ZEVVVRFZKLBISH-UJQZNKFNSA-N	537.616	5.143	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1cc(Br)ccc1O	2373062	DEGUMRPVOISSFT-LGJNPRDNSA-N	542.846	5.298	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(-c4ccccc4)cc3)cc2)cc1OC	2530291	VZYPJLRASRNTDI-ZCTHSVRISA-N	510.546	5.119	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2I)c1	2531463	ZTKXLGKGVQCDJI-DHRITJCHSA-N	563.189	5.345	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])cc1	2531809	ZXDOKKRZRUVLHV-ZTLXJKOPSA-N	527.533	5.284	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2ccc(Br)cc2)cc1	4259377	PMZDAYHCWPKGSV-STBIYBPSSA-N	533.426	5.620	50	50	KKGA	
O=C(CCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1O)N/N=C/c1cc(Br)ccc1O	4527895	IRYNUMADXJTYIC-DPCVLPDWSA-N	596.320	5.344	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CCC3)cc1COc1ccccc1[N+](=O)[O-]	8455918	KTEMHVPBUSQYRV-MUUNZHRXSA-N	601.457	6.250	50	50	KKGA	
COc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(/C=N/NC(=O)c3ccccc3Cl)cc2)cc1	13590223	ZSPGESZWZUEMRX-XIOXGIFKSA-N	509.009	6.468	50	50	KKGA	
N#C/C(=C\c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1)C(=O)Nc1ccc2c(c1)OCCO2	20494060	KZOPTRVWPDFBCC-NTUHNPAUSA-N	505.741	6.136	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)=C(C#N)[C@@H]1c1ccccc1	59596471	YQINZMJEDVBIKK-NDEPHWFRSA-N	569.643	5.618	50	50	KKGA	
CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2	229903066	WZBLEGNQVBQJFL-QCCXDOPZSA-N	581.094	7.024	50	50	KKGA	
O=C(O[C@H](CCCl)C(=O)c1ccc(Cl)cc1)c1ccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1	239235848	WVFPBCISKAFBSS-KVVRFYPFSA-N	564.465	6.451	50	50	KKGA	
CC(C)(C)[Si](O[C@H]1CC[C@@H]2[C@@H]3CC[C@@]4(C=O)OC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)(c1ccccc1)c1ccccc1	257358721	VXWVVCDJWWAHRI-ZWSXACTLSA-N	558.835	6.449	50	50	KKGA	
CCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc5ncccc5c4)ccc32)cc1OC	1775975344	ADNGYYMBYCBFSS-MUUNZHRXSA-N	507.546	5.470	50	50	KKGA	
CCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1	4261235	VUMKIHFNUAEJHA-IQANUMLXSA-N	507.384	5.159	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)c(OC)c2)cc1	102285580	NRPANIDLGVFMIK-PPFNPFNJSA-N	567.727	6.190	50	50	KKGA	
Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1	150363738	DWUYTLYNXWVYMC-KWXRXAHJSA-N	687.140	6.269	50	50	KKGA	
c1ccc(-c2nc(SSc3nc(-c4ccccc4)[nH]c3[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c([P+](c3ccccc3)(c3ccccc3)c3ccccc3)[nH]2)cc1	169716226	QKSUZOOUZPPQIZ-UHFFFAOYSA-N	873.040	10.505	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	2529645	GWIFALUTGJFRHP-KBVAKVRCSA-N	519.384	6.409	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	4229917	GEDSALXIOHWWIC-INOZVXBCSA-N	549.396	6.268	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1	4282045	SDSBCHGKXQTHQR-XZVOTRMESA-N	518.617	6.399	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)cc2)cc1	4355229	QGIOLMQYSWPDKE-BVHMBLIXSA-N	508.574	5.889	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1	102267183	TZMFPUGUGFXVOK-RUMWWMSVSA-N	539.673	5.410	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	102282764	ILIKJLAVXADEAI-FMFFXOCNSA-N	536.072	6.419	50	50	KKGA	
O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1	150663231	YTQJKMLBYMIGBT-NGSHPTGOSA-N	625.313	5.820	50	50	KKGA	
C=C[Si]12O[Si]3(CC(C)C)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170157378	YJYPHYFVIQJBFN-UHFFFAOYSA-N	843.534	8.082	50	50	KKGA	
CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)ccc(S(=O)(=O)O)c21	1857777681	SWWJYOIHMLBLPL-UHFFFAOYSA-N	658.696	6.881	50	50	KKGA	
CCOC(=O)C[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(c1ccccc1)c1ccccc1	1923505	VUYPTFOSYMRDFP-HHHXNRCGSA-N	506.623	6.996	50	50	KKGA	
CCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)[C@H]1c1ccc(OC)cc1	2334964	OCSHCMVAQDCYOQ-RUZDIDTESA-N	524.602	5.046	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	2532149	SJIPVSZRYQUFBI-IBBHUPRXSA-N	520.372	5.246	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3Br)cc2OC)cc1	4292490	BLMMWUMLOBYTSC-JVWAILMASA-N	511.372	5.230	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OCC)c2)cc1	4292992	FJFZWMNFFPUPRH-OCSSWDANSA-N	529.420	6.554	50	50	KKGA	
CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CCCCC(=O)N/N=C\c1cccc([N+](=O)[O-])c1	150406819	OYXSVBMIKAJRER-UWCMXIFYSA-N	656.527	6.492	50	50	KKGA	
COc1ccc(/C=N\NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1CSc1nc(C)cc(C(F)F)n1	32577071	FAVUXWGJYFRETD-RAWMCFOBSA-N	501.515	5.004	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1OCc1ccc(C(=O)OC)cc1	102316997	WJPGJNXQCIIBGJ-INKHBPHZSA-N	522.730	7.984	50	50	KKGA	
CC(F)(F)[C@@H](O[Si](OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F	228902262	KKDBVSHKSVOJEY-UWTATZPHSA-N	692.235	7.554	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@@H]3C4=C5[C@H](C[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]5(C)CC[C@H]42)[C@H]2C(=O)OC(=O)[C@@H]32)C1	257348848	JHOJUGNQGBWXHP-CBFMVMKHSA-N	538.769	7.131	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CBr)CC[C@]4(C)[C@H]3CC[C@@]12C	257350186	VJBCNYHZXKGYLM-CNSDLXMBSA-N	509.613	8.414	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc(Cl)c2Cl)cc1OC	2542906	RGCQLADFSSJPHK-KVSWJAHQSA-N	582.234	5.521	50	50	KKGA	
CCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	2552627	UFRJCVTVHSPCGM-DPNNOFEESA-N	577.420	6.594	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)cc1	4330706	HMOXXXYIPZKAPE-NEZLHVBRSA-N	501.366	5.529	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1OC	4331001	AWTDUYXUECDHHO-ZAZFZWTNSA-N	604.659	6.573	50	50	KKGA	
O=C(CC(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	4527597	LYNZMQCPKBLLAI-WKCPDWHCSA-N	617.445	5.422	50	50	KKGA	
CSc1sc(C)cc1[C@H]1C(C#N)=C(N)N(c2ccc(Cl)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2	9981411	FXWYQMYSAZQFEN-FQEVSTJZSA-N	504.508	7.026	50	50	KKGA	
CCOc1ccccc1C(=O)N/N=C/c1ccc(OC(=O)c2sc3cc(OC)ccc3c2Cl)cc1	25584231	IPUHFNZSPXSUTM-RWPZCVJISA-N	508.983	5.945	50	50	KKGA	
O=S(=O)(/N=C(/SS/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1)c1ccccc1)c1ccc(Br)cc1	150422262	RZFKFTQKHNPYKP-XDHTVYJESA-N	710.516	7.564	50	50	KKGA	
CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc(Br)c1OCc1ccc(Cl)cc1	150477216	SKWHYXMYVPCDAX-RQZCQDPDSA-N	635.696	7.297	50	50	KKGA	
Br[C@H]1c2ccc(cc2)[C@@H](Br)[C@@H](Br)c2ccc(cc2)[C@@H](Br)[C@@H](Br)c2ccc(cc2)[C@H]1Br	150688783	ROADCQZYTJDZRQ-SNFJGFPHSA-N	785.832	10.717	50	50	KKGA	
CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	169356261	KASDHRXLYQOAKZ-OLHLVPFQSA-N	810.466	5.719	50	50	KKGA	world
C[C@@H](CCC(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253497776	QFTUAKDRYLKMFZ-CLEJLTFESA-N	614.625	5.628	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1	257357911	QRYVQICSKFUFLC-KCOQCLDJSA-N	829.160	7.592	50	50	KKGA	
N#CC(=CNc1ccccc1I)c1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1	2049286295	HBNNOVVHYIUCNU-UHFFFAOYSA-N	542.314	5.406	50	50	KKGA	
CSc1ccc([C@@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc1	2188779	JDNGSIROQDQLQG-RUZDIDTESA-N	514.720	6.551	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/C(Cl)=C/c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1	2336336	QNCWVCRLSDYMKQ-BUANEPLZSA-N	522.461	6.370	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)c1ccc(Cl)c(Cl)c1	2584960	SWQUACGMGURORO-KBKYJPHKSA-N	526.601	6.392	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1OC(=O)c1ccccc1	4527608	HJRPVORWJONIKJ-CTQPMARESA-N	706.796	6.863	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)c(OC)c1	102281021	RZWNEUYYWCZFHI-PPOKSSTKSA-N	572.146	6.835	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCCC)cc2)c(OC)c1	102294432	QWDLVQJMATZUAK-JWHWKPFMSA-N	581.754	6.581	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCCC)cc2)cc1	102295125	DJHNSOMTBQSLEY-JGRMKTMXSA-N	551.728	6.572	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Oc4ccccc4)c3)n2-c2ccccc2)cc1	1886201	GWDJLYWCJAEMKB-PPOKSSTKSA-N	561.711	7.267	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1	2531547	KSVURHWYKBCRHJ-LQKURTRISA-N	541.398	5.238	50	50	KKGA	
CCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1	4229873	CFBRZHMYSFDOCB-RWPZCVJISA-N	508.983	5.945	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4258567	MSJMLNQXMFTYKR-FNTLCPBMSA-N	601.707	6.177	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCC)cc2)sc2c1CC[C@H](C)C2	4302505	QBRATJBVDIINMM-NDEHRDRXSA-N	656.555	5.519	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)c1	4347122	ZGRXONUYUWQDKD-ZXAKHJNPSA-N	531.406	6.048	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4355264	GKPYHMZGNHTMQT-BWVZCWHBSA-N	593.463	6.718	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1cccc(Br)c1	100612905	CIZTYKOCKYGPJE-NDZAJKAJSA-N	562.537	6.627	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	102280957	QYFYIQJQKNWKKJ-GZZLJNBRSA-N	547.567	9.144	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	102282095	CNKHNVYKDYEUOR-NJZRLIGZSA-N	519.513	8.364	50	50	KKGA	
C=CC[C@H](O)CC(=O)C[C@@H](C[C@H](C[C@H](COCOCC[Si](C)(C)C)OCOCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C	169834417	RPLRWAFRULBUGK-NMBVTXAXSA-N	837.332	9.107	50	50	KKGA	
CCCCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239174112	PHJRZLMQTWPBTR-YQLZSBIMSA-N	569.334	6.015	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@@H]2[C@H](c3cccc(Cl)c3Cl)Nc3c(Cl)cccc3[C@@H]2[C@@H]1Cl	252428066	PETWMMKMJJBZEY-CZZFCSKESA-N	540.299	8.594	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	252428284	WSVGRSLQYIDBPC-DCCUORGCSA-N	580.877	7.857	50	50	KKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H]([C@H]4C[C@H]3[C@H](Br)[C@@H]4Br)[C@@]1(Cl)C2(Cl)Cl	254596295	SUSUGGDVAULJNM-IQKIXQOWSA-N	524.722	6.241	50	50	KKGA	
CC(C)(C)[Si](O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)(c1ccccc1)c1ccccc1	257356959	LGVMGESIRRQLTP-YWBDRHNXSA-N	526.837	7.464	50	50	KKGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2531132	GNEXLTLJHDXMAW-KPGMTVGESA-N	535.427	7.018	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	4282440	DBMREXTVTDJUBG-ZKJHFGPLSA-N	536.209	5.893	50	50	KKGA	
CCCCN(CCCC)C[C@H](/C(C)=N/NC(=O)Cc1ccccc1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	102308941	MNQLFXZDYAYTFH-HOVWPMIISA-N	581.757	6.884	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2	225148083	DKCUFYMGCPOQLU-JLCWPGJYSA-N	660.104	7.547	50	50	KKGA	
C[C@H](C(=O)Nc1ccc(Oc2ccc3ccccc3c2)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239164957	NFMBRBVIGTZMCM-GEHCLPFOSA-N	612.318	5.737	50	50	KKGA	
O=C(CCC(=O)Nc1ccccc1I)NN=Cc1ccccc1OCc1cccc(Br)c1	245253723	LUCAKXUWPHPEQZ-UHFFFAOYSA-N	606.258	5.502	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)ccc3F)nnc2-c2ccc(Cl)cc2)cc1	1879819	APQZUHBGQZOYHF-XODNFHPESA-N	558.864	6.040	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1ccc(Cl)cc1	2519984	UWPUUOXUJIJWFS-UPKQYBOFSA-N	502.954	5.639	50	50	KKGA	
Cl[C@H]1[C@H]2C(=C3C4c5ccccc5C(c5ccccc54)[C@@H]3[C@H]1Cl)C1c3ccccc3C2c2ccccc21	101019506	ROMQYQPAGGVZCU-SSOBBDCMSA-N	503.472	8.326	50	50	KKGA	
COC(=O)/C(=C(\NC(=O)c1ccccc1)SC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101116645	QNVFFQZOJXQTCN-UHFFFAOYSA-O	512.591	5.116	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCCC)cc1	102285463	UPFNSKVPSQENND-PNFNHJRFSA-N	643.707	10.169	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(-n3c(-c4ccccc4)ccc3-c3ccccc3)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	150343890	NXOAHUILRDIQJI-RQXXSLPSSA-N	653.651	8.193	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1cccc(Br)c1)/C(=C\c1cccs1)NC(=O)c1ccccc1	150349323	UYCZYVPKDTUVPW-NLAWBRAHSA-N	732.248	7.176	50	50	KKGA	
CC1(C)[C@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)N/N=C/c1cccc([N+](=O)[O-])c1	150500048	ITBFJACFDTXOCA-JIPJIIIUSA-N	645.676	6.322	50	50	KKGA	
c1ccc([P+](Cc2ccc(-c3ccc(C[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)(c2ccccc2)c2ccccc2)cc1	169714415	VDSJMSZGLJXWJZ-UHFFFAOYSA-N	704.834	10.342	50	50	KKGA	
CC1(C)OB(c2ccc3c(c2)Oc2cc(N4CCN(CCCC[P+](c5ccccc5)(c5ccccc5)c5ccccc5)CC4)ccc2[C@]32OC(=O)c3ccccc32)OC1(C)C	197920519	OWJUIOMCBIODRN-OIVUAWODSA-N	827.791	8.450	50	50	KKGA	in-vitro
COc1ccc(NCc2nnc(S[C@@H](C)C(=O)NN=C(C)c3ccc(C)cc3)n2-c2ccccc2)cc1	245240880	UTHMXDZPSZZEKO-NRFANRHFSA-N	514.655	5.217	50	50	KKGA	
C/C(=C/CC[C@@H](C)C[C@@H](CI)OC(=O)/C=C(/C)[Sn](C)(C)C)COCOCC[Si](C)(C)C	1501069155	FCGXJXZCESWAJT-VVZIDJHRSA-N	673.337	7.239	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/C(Br)=C/c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1	1796391	JVJDZSNLSLCVPH-ZGBFTUMVSA-N	566.912	6.526	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	2530426	XOLJXFSOCUPBTB-NZEOBHLKSA-N	507.373	6.283	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cccc(Cl)c2Cl)c1	2531663	VZSDUFPWKBLGGU-KKMKTNMSSA-N	536.209	5.813	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1Br	2591587	MJYGYQSLIBPSCA-OCSSWDANSA-N	578.536	6.245	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)ccc3O)n2-c2ccccc2)cc1	2597488	NQLAXLPUYRLLDR-MUFRIFMGSA-N	564.509	5.942	50	50	KKGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(OCc2c(F)cccc2Cl)c1	2840968	ATOINQXBWKYIEM-PPHZAIPVSA-N	500.957	6.267	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccccc2Br)ccc1OC(=O)c1sc2ccccc2c1Cl	4209719	POEFLMCOSAJCLC-XODNFHPESA-N	573.852	6.074	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(OCC)cc3)ccc3ccccc23)cc1	4302872	FTMQEUOMCXXTMX-QNKGDIEWSA-N	524.617	6.329	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)cc2)sc2c1CC[C@@H](C)C2	4329903	IWVZRMDPVDJROT-ZOJKJTATSA-N	533.650	5.026	50	50	KKGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3Cl)c2[C@@H]1c1ccc(OCc2ccccc2F)cc1	8854849	ZYBPBKOCTRQUPA-JOCHJYFZSA-N	507.352	6.320	50	50	KKGA	
C=CCN1C(=O)[C@]2(C(C#N)=C(n3cccc3)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CCC3)c2ccccc21	12363541	CFQVTANAHYBLRJ-PMERELPUSA-N	517.545	5.086	50	50	KKGA	
N#CC1=C(SCC(=O)N(c2ccccc2)c2ccccc2)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1F	13174763	PZJXRIXQFYSRGX-MUUNZHRXSA-N	509.606	6.353	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1c2ccccc2cc2ccccc12	13231378	VLOSAICRBONSRT-BIZUNTBRSA-N	500.627	6.633	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	102285397	ZFGXNCRGASINPG-KEIPNQJHSA-N	576.565	7.480	50	50	KKGA	
O=C(CCCCCCCC(=O)NNC(=O)COc1ccc2cc(Br)ccc2c1Br)NNC(=O)COc1ccc2cc(Br)ccc2c1Br	150345061	HRZGXOMFARBMMV-UHFFFAOYSA-N	900.257	7.526	50	50	KKGA	
Cc1c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)ccc(Br)c1Cl	245227547	JBPMOWFLFUBGDW-JKQDRKJRSA-N	673.627	5.739	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)c1	2531472	QTWMOFZMOCQQOD-PMBODDIISA-N	502.570	6.438	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2OCc2ccccc2)c1	2531570	GAWHMMIWQLGARR-KEIPNQJHSA-N	514.581	6.710	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1Cl	2543731	ZYLXVLSSWUBJGM-VTNSRFBWSA-N	549.410	6.564	50	50	KKGA	
COc1ccc2[nH]c(/C(C#N)=C\c3ccc(OCC(=O)Nc4ccccc4)c(Br)c3)nc2c1	16393561	UGTJVTUFTLTYHI-BOPFTXTBSA-N	503.356	5.416	50	50	KKGA	
CC(C)(C)c1cc(CCC(=O)NNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O	95803285	HCILJBJJZALOAL-UHFFFAOYSA-N	552.800	7.001	50	50	KKGA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)c(OC)c1	102281895	CGSYRKZKYQARHT-FDEZRRJOSA-N	580.810	9.025	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1	102281934	RXMWILVVLVKUOB-SLHOKKQHSA-N	506.687	7.465	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(C)cc2)ccc2ccccc12	102282682	MMXKQDGNYNJFHG-QCFMCPCVSA-N	543.708	6.855	50	50	KKGA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2[C@H](Br)[C@@H](O)[C@@]2(C)[C@H]3C[C@@H]3O[C@@]4(OC[C@H](C)C[C@H]4Br)[C@@H](C)[C@@H]32)C1	257358394	TYQUSOUQHXGPHF-OQZBRJGGSA-N	632.474	6.082	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCc1ccc(Cl)cc1Cl	1142102	RBDBCPQJCKXFFO-NRFANRHFSA-N	597.236	6.000	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(F)cccc3Cl)n2-c2ccc(C)cc2)cc1	1763688	NWHPFKQWLAMFIE-CCVNUDIWSA-N	509.994	5.286	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl	2530394	KBYYCQKRDRDCJM-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)C(=O)Nc1cc(Cl)ccc1Cl	2542560	QTGLWLHZTUQPPP-KVSWJAHQSA-N	546.819	6.170	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OCc1c(F)cccc1Cl	2840546	TXIMXXRGVHGWDT-VKGTZQKMSA-N	530.983	6.275	50	50	KKGA	
CCOC(=O)c1c(-n2c(C)cc(/C=N/NC(=O)C(O)(c3ccccc3)c3ccccc3)c2C)sc2c1CCCC2	2855367	UFXRSNSRYOWSMR-FMFFXOCNSA-N	555.700	5.597	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1OC	4347128	YVJMBGKALPLUAU-FJEPWZHXSA-N	523.372	6.147	50	50	KKGA	
O=c1c2cc(Br)ccc2n(C[C@@H](Br)CBr)c2ccc(Br)cc12	4551945	SHUDKVXGHDMXOB-NSHDSACASA-N	552.886	5.838	50	50	KKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]n2)cc1	102302093	SHNDYUZNJNPXHT-VUTHCHCSSA-N	508.619	5.606	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1	102316828	QXNZWFINYFNPHW-JJNGWGCYSA-N	571.644	9.740	50	50	KKGA	
N#CC1=C(N)n2c(s/c(=C/c3ccc(OCc4ccccc4Cl)cc3)c2=O)=C(C#N)[C@H]1c1ccc(OCc2ccccc2Cl)cc1	150404549	LQOPTVCSNOBGFH-IHVNLHDWSA-N	663.586	6.326	50	50	KKGA	
Cc1cc(C[C@H](C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)c(O)c(-n2nc3ccccc3n2)c1	170164537	HUVYTMDMDZRHBN-IBGZPJMESA-N	501.852	6.388	50	50	KKGA	world
CC(C)(C)[Si](OCCN1CCN(Cc2ccc(Br)cc2F)CC1)(c1ccccc1)c1ccccc1	230554150	JEDXHZYYTVLXBL-UHFFFAOYSA-N	555.608	5.282	50	50	KKGA	
O=C(O)c1cccc2c1N[C@H](c1cccc(Br)c1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	245236949	XAXWAUYMIPGHTD-QRYVVUSGSA-N	559.869	7.094	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H](C(C)=O)[C@@H](SS[C@@H]4C[C@@H]5[C@@H]6CC=C7C[C@H](OC(C)=O)CC[C@]7(C)[C@@H]6CC[C@]5(C)[C@H]4C(C)=O)C[C@H]32)C1	253618842	WTGBZFMOIHVDHS-RHNVKFHQSA-N	779.162	10.524	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](Br)C(=O)[C@@H](Br)C[C@]4(C)[C@@H]3CC[C@@]12C	254788381	QPEUNNHJRQSZCH-OGYKABTCSA-N	544.456	8.424	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc32)ccc1OCc1ccccc1	1775976191	PHNWGMNPBBBFAV-SSEXGKCCSA-N	633.520	6.413	50	50	KKGA	
N#CC1=C2NC(=O)c3c(sc4c3CCCCC4)N2C2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl	2185994	ATBCCWUNPJGMBR-HXUWFJFHSA-N	510.446	6.413	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1	2521915	NXCMDUMLFMDUON-UXHLAJHPSA-N	564.019	5.133	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4259812	OQWYTWNZYXEOPB-GSQQVCLCSA-N	562.247	6.292	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)cc2OCC)cc1	4295695	IZGCMDYOFVWDHJ-WKULSOCRSA-N	544.391	5.099	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2)cc1	4302923	TWGMBIFABKLLBO-ZTLXJKOPSA-N	527.533	5.284	50	50	KKGA	
C/C(=N/NC(=O)C1c2ccccc2Oc2ccccc21)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1	17143396	VMIYYAOCGHZJPQ-CAQPMQTCSA-N	505.530	5.446	50	50	KKGA	
c1ccc(P(c2ccccc2)c2ccccc2Oc2ccccc2P(c2ccccc2)c2ccccc2)cc1	59030832	RYXZOQOZERSHHQ-UHFFFAOYSA-N	538.567	6.995	50	50	KKGA	in-vitro
COc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccco3)C(C(=O)Nc3nc4ccccc4s3)=C(C)N2)cc1	59602909	JMJKDRVUKMBQCG-VWLOTQADSA-N	557.657	5.604	50	50	KKGA	
C/C(=C(\CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N	150347797	IWXAZSAGYJHXPX-OEDDBACWSA-N	770.938	6.003	50	50	KKGA	
CCCC[Sn](CCCC)(CCCC)C1=C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O1	169834555	KEFKVVAZTPCBBJ-VQTXXYAFSA-N	519.431	7.040	50	50	KKGA	
Cc1cc(I)cc2c1N[C@H](c1ccccc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	252428074	PFITVAHMWKMAJH-WXOQYFMXSA-N	576.887	7.546	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)[C@@H](Cl)CCCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	252694532	LUCINILKTDTAAV-WKJKMLHMSA-N	549.349	11.132	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3[C@@H](Br)C(=O)[C@@H]2C1	613821793	OQIQFVJQPICULU-BSURKKKESA-N	523.596	7.592	50	50	KKGA	
O=P(O[C@@H](c1ccccc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F)(c1ccccc1)c1ccccc1	3144360	RWIHAKPWOCEZAR-WMZHIEFXSA-N	554.345	6.868	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4259878	HKYBRSMZFMKVOB-XJECJHNESA-N	705.974	6.886	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	4283207	VXGXUOVCKJRBTR-QUQJVCFCSA-N	541.818	6.937	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1cc(-c2cccc(OCc3ccc(Cl)cc3)c2)n[nH]1	4528011	TVIWENWGSMRQLT-UVHMKAGCSA-N	525.790	5.541	50	50	KKGA	
Cl[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	77285842	PCQHHGZMQLZGQM-RUOAZZEASA-N	559.102	6.923	50	50	KKGA	in-vitro
Cl[C@@H]1C2c3cc4c(cc3C(c3cc5c(cc32)C2c3ccccc3C5c3ccccc32)[C@H]1Cl)C1c2ccccc2C4c2ccccc21	101016307	UPHBAKQVOOQWIU-AGLNOZPDSA-N	627.614	10.467	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1	102316275	BYFDADBWIAXNRT-INKHBPHZSA-N	538.729	7.854	50	50	KKGA	
O=C(CC(=O)c1cccc(NC(=O)C[C@H](/C=C/C=C/CCCCCCCCCCCCCCCC[C@H]2CC(=O)OC2=O)C(=O)O)c1)Nc1ccccc1	150662228	PHQNIGWHORASIQ-WGQIKKRDSA-N	728.927	9.371	50	50	KKGA	
CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1ccc([C@H]2C(C#N)=C(N)Oc3cc(N(CC)CC)ccc32)cc1	253470967	JCOBCPVDQIESJH-MEKGRNQZSA-N	560.702	5.815	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OP(=O)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	254848421	IBWCMFBZOKGJGP-JAXACFEXSA-N	586.841	10.342	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](OC(=O)CI)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257348345	DSPKLFAHUQYUBD-AZJSBOBVSA-N	596.678	9.091	50	50	KKGA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](Br)[C@H](Br)[C@]12C	257349608	PHKGSDJTFGIGIZ-XRQUGMBTSA-N	590.437	6.913	50	50	KKGA	
CCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccc(Br)cc3)C3=C2CCCC3=O)sc2c1CCCCC2	2188767	DFUOGPLDOAXWSE-HSZRJFAPSA-N	566.521	6.261	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OCC)c2)cc1	2521785	VMVIBSNOTGSTMB-MUFRIFMGSA-N	513.377	5.940	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1c(Cl)cccc1Cl	2584191	DTXPIRCDYZHTDO-KVSWJAHQSA-N	551.286	6.790	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)sc2c1CC[C@@H](C)C2	4303225	KRWADVVKWJSSNF-FRZBBHAHSA-N	602.496	5.664	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)cc2OC)cc1	4347396	HSYUBVFHUVPLKJ-OKCVXOCRSA-N	558.418	5.489	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4cccc(Br)c4)cc3)sc2c1	102306936	ODFRCVYAXKKLPU-UVHMKAGCSA-N	543.826	6.309	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	102316715	SFSWAIPDSQFIOP-YRRMYEEHSA-N	557.735	7.326	50	50	KKGA	
C[C@@H]([C]1[CH][CH][CH][C]1c1ccccc1P(c1ccccc1)c1ccccc1)P([C@H]1C[C@@H]2CC[C@H]1C2)[C@@H]1C[C@H]2CC[C@@H]1C2	103615011	CGFLFABMIGBJIL-ZKFJAZJJSA-N	573.721	8.816	50	50	KKGA	
COc1ccc(OC)c(C=NNC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c1Br	245239304	HNANERFAYMUUBZ-UHFFFAOYSA-N	554.348	5.020	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3cccc4ccccc34)cc2)cc1	4258591	PPTDPJPNAFHKJF-ZFNHKAKMSA-N	510.590	6.156	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2OCC)cc1	4293239	IRIAAIIKPZZDRQ-UNIYSIPVSA-N	525.001	5.664	50	50	KKGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4302434	RTPHWMUFWGSSSY-QNVXDBMFSA-N	716.315	5.917	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc(OC)c1OC	13208757	GKKOYRKMQYXJKR-CCVNUDIWSA-N	525.030	5.006	50	50	KKGA	
N#C/C(=C\n1cc(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1nn(-c2ccccc2)c(N)c1C#N	13563284	RWEVKHXGFHTZOW-LVZFUZTISA-N	509.400	6.700	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Sc2nc3ccccc3s2)cc(Br)c1OC(C)C	20549881	QOYAKOYTOZVWRS-HKNSOBRKSA-N	508.463	5.486	50	50	KKGA	
CCOC(=O)[C@@H](C[C@H](C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1	100640470	WLWWXJIXTYMWSP-FIRIVFDPSA-N	588.577	5.268	50	50	KKGA	
O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1	101134201	NHTWLOMKUANJOW-NDEPHWFRSA-N	526.545	5.617	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	102281727	ATZDFXLDEQCAEJ-GZZLJNBRSA-N	592.018	9.253	50	50	KKGA	
O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1	150350156	XZWQAKMFYHKVOS-KBKYJPHKSA-N	656.081	5.631	50	50	KKGA	
COC(=O)[C@@]1(C)C[C@H]2C[C@]3(C)CCC3=C(O[Si](C)(C)C(C)(C)C)[C@@]2(S(=O)(=O)c2ccccc2)C1	169830619	LSXQHJDGFNRWSY-YFYVCGBBSA-N	504.765	6.268	50	50	KKGA	
CCCC[Sn](CCCC)(CCCC)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	170172439	ASQKAZSYRUOBEU-UHFFFAOYSA-M	531.411	8.160	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2c3ccccc3cc3ccccc23)nnc1-c1ccc(Br)cc1	2509432	WMBWULLOXYRMPQ-WCMJOSRZSA-N	570.516	6.833	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1	2531302	FGYFZZIZZUIJCE-FJEPWZHXSA-N	520.372	5.763	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccccc3)cc2OC)cc1	4329555	UYWKVRPHEBYHRB-QNKGDIEWSA-N	538.600	6.046	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	4366535	RZUCTWPAJUICNV-AXVACJNXSA-N	528.992	6.056	50	50	KKGA	
CCOP(=O)(Cc1ccc(N(CCI)CCI)cc1)OCC	4367277	ZVZZAUKETKPRNQ-UHFFFAOYSA-N	551.143	5.129	50	50	KKGA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CI	95671271	CVJNJHVXFLKZGB-UHFFFAOYSA-N	509.978	5.796	50	50	KKGA	in-vitro
Cc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)c1	150350171	LBONZWZOOFMILB-NKNZXHOOSA-N	667.379	6.722	50	50	KKGA	
C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)NN=Cc1ccccc1OCc1cccc(Br)c1	245238845	BPHQMRCZEFEXLA-UHFFFAOYSA-N	717.431	6.265	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Br)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	1772492793	ZODHPXNJFNZLJV-SJHZMVMLSA-N	597.722	9.946	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1	2297252	KALSWYZFJCDUAT-OKCVXOCRSA-N	538.504	6.781	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)n2-c2ccccc2)cc1	2321729	VWSSWRXFLBTXPA-UZWMFBFFSA-N	533.657	6.064	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2ccc(Cl)cc2Cl)nnc1-c1ccc(Br)cc1	2522032	JVGPNWFZTHEMDJ-KIBLKLHPSA-N	539.286	5.833	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccc(Br)o1	4209876	MFTQKCZLMRHCOS-BHGWPJFGSA-N	503.761	5.893	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4260078	QODAJXZBAKVHGT-KCSSXMTESA-N	553.412	6.504	50	50	KKGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4283394	UNFCSQWCKIXHPF-HIWRWHBISA-N	646.268	5.851	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(Br)cc2)cc1	4293235	VXZPPXQVMCQKIM-RWPZCVJISA-N	590.268	5.749	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCCC)cc2)cc1	4330995	LYACYVDAXYQZEV-ZCTHSVRISA-N	567.480	6.329	50	50	KKGA	
COC(=O)c1c(NC(=S)NNC(=O)[C@H](C)Oc2cc(C)ccc2Cl)sc(C)c1-c1ccccc1	20357256	ZSSUKLOSUNEVJU-AWEZNQCLSA-N	518.060	5.257	50	50	KKGA	
O=C(CSc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	100855295	WRCCZNDHGANUMC-UHFFFAOYSA-N	572.715	7.405	50	50	KKGA	
O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	150385261	UROALTBVEQGNMO-KTZMUZOWSA-N	636.478	6.325	50	50	KKGA	
CCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)c(Cl)c4)ccc32)cc1OC	1775977934	YSPGATXRWPDCIL-VWLOTQADSA-N	525.388	6.228	50	50	KKGA	
O=C(Nc1ccc(Cl)cc1C(F)(F)F)Oc1c(Br)cc([N+](=O)[O-])cc1Br	2156463	MGSHEPJZAYFHQA-UHFFFAOYSA-N	518.467	6.403	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cc(C)ccc2C(C)C)cc1OC	2531527	SMKRTAYFTFLHAB-FJEPWZHXSA-N	569.452	5.646	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)COc1ccc(Br)cc1	2532239	JPLQLJVNRGCLSY-LGJNPRDNSA-N	546.215	5.268	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543684	OIYURQLFLOWNDN-KVAAJVFYSA-N	597.882	7.608	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4209267	MCEDPLDCQKRCBB-FDAWAROLSA-N	514.965	5.667	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)cc2OC)cc1	4282693	RRZNGUOZDOWHSK-MAZFOTSLSA-N	524.573	5.508	50	50	KKGA	
CCCCOc1c(I)cc(I)cc1/C=C(/C#N)c1nc2ccc(C)cc2[nH]1	100177915	UHJWJLZQCIPKFG-DHDCSXOGSA-N	583.211	6.324	50	50	KKGA	
CCCCOC(=O)N1C[C@H](P(c2ccccc2)c2ccccc2)C[C@@H]1CP(c1ccccc1)c1ccccc1	113689655	AMZTWVMARTWHPA-LHXZUMEBSA-N	553.623	6.632	50	50	KKGA	
FC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI)C(F)(F)F	150344087	GGAZEYOGKLDXNZ-UHFFFAOYSA-N	640.018	7.388	50	50	KKGA	
CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CCCCC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1	150415620	BXXLNFMFHNMGSB-UWCMXIFYSA-N	656.527	6.492	50	50	KKGA	
CCCOc1ccc([C@H](O)[C@H](CC[C@H](CN(CCCl)CCCl)[C@@H](O)c2ccc(OCCC)cc2)CN(CCCl)CCCl)cc1	245328604	VOTQFRADSFRZND-LQKJHIRSSA-N	694.612	7.603	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(-c4ccccc4)cc3)n2-c2ccc(C)cc2)cc1	2324834	YUXRHNFIODWPBT-UZWMFBFFSA-N	533.657	6.161	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1OC	2352543	CCSLNWATPQUUHM-CCVNUDIWSA-N	542.448	5.501	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCc1ccc(Cl)cc1	2529653	VRLMAFLGJWQFPC-FDAWAROLSA-N	564.063	5.801	50	50	KKGA	
Cc1cc(OCc2ccc(/C=N/NC(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)o2)ccc1Cl	2759749	CQJHEPBXOYBWJZ-KIBLKLHPSA-N	504.351	6.361	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(Br)cc3)cc2)cc1	4258832	YTEFUHGFEWLIOU-OGLMXYFKSA-N	525.399	5.376	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1	4260653	DCUWCNIAYYQZNL-SQEMJAKJSA-N	501.366	5.529	50	50	KKGA	
CCCCn1c2ccccc2n2c(C(=O)C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cnc12	101011732	QMGXQCSNJVCYMD-UHFFFAOYSA-N	516.605	6.266	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1	102316091	VNUXKJJLZLBFBE-OCSSWDANSA-N	568.438	5.777	50	50	KKGA	
CCCC[Sn](CCCC)(CCCC)C1=C[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O1	169834553	KEFKVVAZTPCBBJ-OOFBUDRMSA-N	519.431	7.040	50	50	KKGA	
CCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4OCCC)ccc32)cc1OC	1775975618	DNHVFYBSJNPMLV-MUUNZHRXSA-N	514.578	5.710	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(C(F)(F)F)cc1	1754223	LALGQDNBFXSCLP-IPPBACCNSA-N	515.948	5.849	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2543885	CSTRCZANSIKMSM-WKULSOCRSA-N	537.797	6.004	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C)ccc3C(C)C)cc2OC)cc1	4260419	NGWOCQJQIKYPLW-BIZUNTBRSA-N	532.637	6.054	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OCC)c1	102280579	ZILMVUGGMHOPKE-JJNGWGCYSA-N	552.756	8.245	50	50	KKGA	
CN(C)[C@@H](c1ccccc1P(c1ccccc1)c1ccccc1)[C@@H]1CCC[C@@H]1P(c1ccccc1)c1ccccc1	199826873	NUVSXUWSDGIMHI-JSIAWMENSA-N	571.685	7.349	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)c1ccc(OCc2ccccc2)cc1	2530642	SPIPJIZNCWEJCF-KBVAKVRCSA-N	563.835	6.665	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=O)C(Oc1ccccc1)Oc1ccccc1)c1ccc(Cl)cc1Cl	2544128	QVQVOEVOVQROIL-JEPNHJGPSA-N	585.443	7.300	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2sc3ccccc3c2Cl)ccc1OC(=O)c1sc2ccccc2c1Cl	4210209	SRJYSEVQIVESJA-VFLNYLIXSA-N	555.464	7.415	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1sc2ccccc2c1Cl	4210970	PNQKSDBSBLOARE-AYLNWMBDSA-N	553.980	5.608	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccccc1I	4282209	TTXABSVSYCIFOX-BIZUNTBRSA-N	598.444	6.487	50	50	KKGA	
COc1cccc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)c1	4282488	NJILFSJKYKOZEX-UZWMFBFFSA-N	502.574	5.891	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4282522	CACBPUXSQOJBMM-HQTCXZJASA-N	659.584	8.342	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4cccc5ccccc45)cc3)sc2c1	25584107	TVEANFFFLLFLAK-OKCVXOCRSA-N	514.990	6.700	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	102281679	GCHINVONWMVLBN-LZBRRTOVSA-N	563.182	9.644	50	50	KKGA	
COCO[C@@H](C#CCCCOCc1ccccc1)C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC	169837432	IPRLFRMHPSDQOL-ZWXJPIIXSA-N	602.844	5.732	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Cl)CCCCC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525045	LUCINILKTDTAAV-YSIFMGPRSA-N	549.349	11.132	50	50	KKGA	
COc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccccc1	1071327	BDALJGCZDWKTET-ZDLGFXPLSA-N	508.328	5.448	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3C)cc2)cc1	4230103	FYJMBPYTRNOZBI-STBIYBPSSA-N	507.974	5.135	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cccc4ccccc34)cc2OC)cc1	4261093	XIBOAJPAWSRGDS-UZWMFBFFSA-N	526.589	5.776	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	102316063	UPSYHLUQJWSNOX-KKMKTNMSSA-N	549.208	5.372	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@]3(CC[C@]4(OO3)[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@@H](O)[C@@]42O)C1	257349503	OPAXDOLIIPLMGB-RMBRNPACSA-N	506.724	5.578	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1cccc(Br)c1	2569206	QICGEASVAYFXQB-KKMKTNMSSA-N	552.208	5.513	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)sc2c1CC[C@@H](C)C2	4292402	DLJKNNJLBFFUNG-QOYIUKKDSA-N	598.121	5.770	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1	4327395	QAUXNMWMDBFSMY-JZNDDVEWSA-N	517.807	5.608	50	50	KKGA	
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1	4360656	KRHSLOVWHNXOOI-KCSSXMTESA-N	528.992	6.049	50	50	KKGA	
Cc1c(Cl)cccc1N1C(N)=C(C#N)[C@@H](c2cc(CN3CCOCC3)cs2)C2=C1CC(C)(C)CC2=O	12372457	UDTSSUOPMADMEY-VWLOTQADSA-N	523.102	5.483	50	50	KKGA	
COc1ccc(COC/C(C)=C/CC[C@@H](C)C[C@@H](CI)OC(=O)/C=C(\C)[Sn](C)(C)C)cc1	169832328	JAHHYAJSGODAFS-JIZAUYNDSA-N	663.225	7.135	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@@H]2[C@H](c3cccc(Cl)c3Cl)Nc3c(Cl)cccc3[C@@H]2[C@H]1Cl	252428069	PETWMMKMJJBZEY-XOFQYFAGSA-N	540.299	8.594	50	50	KKGA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](OC(=O)CBr)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257348049	AWEXTVRTNPEMJG-AZJSBOBVSA-N	549.678	9.051	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)[C@H](Br)[C@H](Br)[C@H](C)C(C)C)CC[C@@H]4[C@@]34C=C[C@]2(C1)[C@@H]1C(=O)OC(=O)[C@H]14	257348847	JGYVIVKKBQWABI-XORKOUMMSA-N	696.561	7.878	50	50	KKGA	
COc1ccc(O/C=C/[C@@]23O[C@@H](C[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@](C)(Sc2ccccc2)[C@]3(O)C2=CCCO2)cc1	257358022	RHGHJQZRJCGBPL-KFZVOWARSA-N	582.835	7.106	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1Br)c1ccc(Cl)cc1	2530645	CPXYMGJGIHSZBJ-BRJLIKDPSA-N	536.607	5.848	50	50	KKGA	
CC(C)(C)C(=O)N/C(=C\Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102298532	SFVRUFJZILURNU-BYNJWEBRSA-O	531.081	7.387	50	50	KKGA	
O=C(Oc1c(Br)cc(Br)cc1/C=N/NC(=O)[C@@H]1COc2ccccc2O1)c1cccc(Br)c1	150352789	LGFOZWWEIMPPMK-VYORJIDISA-N	639.094	5.483	50	50	KKGA	
Br[C@H]1CC[C@@H](Br)[C@@H](Br)CC[C@@H](Br)[C@H](Br)CC[C@@H]1Br	150365351	DEIGXXQKDWULML-FIYRRUHQSA-N	641.700	6.922	50	50	KKGA	in-vitro
CCCOC[C@H](C)C[C@@H](OCc1ccc(OC)cc1)C(C)(C)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C	169837077	JYKLCLKZRXKKMS-PBVUMMBMSA-N	721.184	10.026	50	50	KKGA	
COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2	229880057	TZFUGBWNJSFOOR-DFYRYSMESA-N	660.104	7.547	50	50	KKGA	
O=C(N/N=C/c1ccc(OCc2cccc3ccccc23)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	253470680	UYZFYLOQUJLGJA-QXUDOOCXSA-N	521.016	7.415	50	50	KKGA	
COc1ccc(CO[C@@H](/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2OC(C)(C)O[C@H]2COCc2ccccc2)cc1	1501069121	DDBQPLVVMDYHPS-QOKPNISYSA-N	771.241	11.628	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(SCC(=O)c3ccc(Cl)cc3)NC(C)=C2C(=O)Nc2ccccc2)ccc1O	1113939	NEYMNDOXCZVCEF-HHHXNRCGSA-N	546.048	6.005	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2OCc2ccccc2)cc1	2542770	GRQQEUGCSCVXGH-KEIPNQJHSA-N	514.581	6.710	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)[C@@H]2c1ccc(Br)cc1	2570298	XQLJHHLQUATEJO-NRFANRHFSA-N	527.260	6.152	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	4283314	KAEHJEHSNZKVAV-YEVVNVGGSA-N	551.824	6.393	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1	4292820	IAMNEOFYBHOSJF-SSVJFZKPSA-N	501.366	5.529	50	50	KKGA	
CCCCOc1ccc(Br)cc1/C=N/NC(=O)CCCC(=O)N/N=C/c1cc(Br)ccc1OCCCC	4527682	TYYDRABWSNQEHU-GFTXTJKWSA-N	638.401	6.340	50	50	KKGA	
BrCc1cc2c(cc1CBr)C1c3ccccc3C2c2cc(CBr)c(CBr)cc21	150654880	KNRXBGCRKHAOIO-UHFFFAOYSA-N	626.024	8.253	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](Cl)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	253500172	YHFMMZUOMCRTSB-LBHQMCJVSA-N	521.295	10.208	50	50	KKGA	biogenic
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC[C@H](C)SSC)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	1777699105	YCOIJPSIDUQDNN-DGKUUKSZSA-N	812.448	5.694	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)sc2c1CCCC2	4259822	XUTZHJNPZHTSRN-OSRHGHGHSA-N	624.513	5.274	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)C(C#N)=C(SCC(=O)NCc2ccccc2)N1	8903663	MBKBVVVUQFUWRL-RUZDIDTESA-N	500.649	5.132	50	50	KKGA	
C/C(=N\NC(=O)c1cn(C)c2ccccc12)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1	20159526	JCGNZEXMCKVMQZ-KLPHOBTLSA-N	502.390	5.104	50	50	KKGA	
O=C(NCSc1nc(-c2ccccc2)[nH]c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	101015557	MBQMXLHJFSMYEA-UHFFFAOYSA-O	570.678	6.176	50	50	KKGA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150350985	PFSDZNASIFXROJ-UHFFFAOYSA-N	958.350	13.167	50	50	KKGA	in-vitro
O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1)c1ccc(-c2ccccc2)cc1	150648383	COFYODXRFUTJEH-XMWSTLINSA-N	637.324	5.676	50	50	KKGA	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)[C@@H]2C=C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]12	169837291	WGYYETFZULUKSR-RGHCBWACSA-N	546.824	6.484	50	50	KKGA	
CCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Cl)cc1)N2	229873408	VNGLZAQKXPQCPS-OJMLFNKZSA-N	663.579	8.683	50	50	KKGA	
CC(C)(C)[Si](OC1CCN(CCOc2ccc(Br)cc2F)CC1)(c1ccccc1)c1ccccc1	230555191	QNBLFOZRUWKYKM-UHFFFAOYSA-N	556.592	6.008	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(F)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	252394254	CIRAHYIPODMSEK-BFYKDQAASA-N	529.977	6.689	50	50	KKGA	
C=C(O[C@H](C)[C@H](C)O[Si](C)(C)C)c1ccc2ccc(C(=C)O[C@H](C)[C@H](C)O[Si](C)(C)C)cc2c1	257357274	MZJUGGQKHQRENX-CZYKHXBRSA-N	500.828	8.071	50	50	KKGA	
COc1ccc(COC/C(C)=C\CC[C@@H](C)C[C@H](CI)OC(=O)/C=C(\C)[Sn](C)(C)C)cc1	1501069166	JAHHYAJSGODAFS-CUGJUWGXSA-N	663.225	7.135	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1Cl	2529571	MULAWYDDYZWFDE-WCMJOSRZSA-N	537.399	6.294	50	50	KKGA	
O=C(COc1cccc(Cl)c1)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2531209	WJSQUUXQKVSJNR-FDAWAROLSA-N	528.948	5.308	50	50	KKGA	
Cc1nnc(SCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)n1-c1ccccc1	4231364	POUKEOGHLPLNEL-UQANOILXSA-N	576.476	5.199	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2F)C(C#N)=C(SCC(=O)NC2CCCCC2)N1	12250844	UQWYVYUFRXZJTH-AREMUKBSSA-N	504.631	5.342	50	50	KKGA	
FC(F)(F)C(F)(F)C(F)(F)C(Cc1ccc(P(c2ccccc2)c2ccc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)(C(F)(F)F)C(F)(F)F	169731052	JKFFEJFWOMHYDX-UHFFFAOYSA-N	926.410	12.418	50	50	KKGA	
C[Si](C)(C)O[C@H](c1ccccc1)C(n1nnc2ccccc21)(n1nnc2ccccc21)n1nnc2ccccc21	195806454	UWHKHYMGBXXOKB-MUUNZHRXSA-N	545.683	5.220	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@H]4C[C@@](C)(C(=O)Cl)CC[C@]4(C)CC[C@]23C)C1(C)C	257356238	GYSQKEQBYGVGJC-IXAVGLOHSA-N	517.194	8.485	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@H]2c1ccccc1C(F)(F)F	2103215	NUZRNDSHZBVPEP-OAQYLSRUSA-N	505.462	6.665	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc3ccccc3c2)cc1	2531603	LCIDLMFSLRARDA-OCSSWDANSA-N	547.405	5.749	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2585013	QHWVGPKTTWPZGQ-XODNFHPESA-N	521.784	5.794	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)sc2c1CC[C@@H](C)C2	4283345	BYLPPSBICVROPD-UVPDUMAMSA-N	554.068	5.371	50	50	KKGA	
CN(C)c1ccc(/C=N/NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)cc1	4528063	SYUJWZXUUZJWST-JFLMPSFJSA-N	636.275	5.610	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)c2ccc(C)cc2)N1	19805648	JCOOPYILJCPFLD-MHZLTWQESA-N	514.050	6.599	50	50	KKGA	
CCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Cl	100853198	XGVWBOAUHJRAOF-UHFFFAOYSA-N	504.202	7.889	50	50	KKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CC[C@H]([S@@](=O)c4ccccc4)[C@@]24OC(=O)O[C@@H]14)[C@@H]3O[Si](C)(C)C(C)(C)C	169830998	RWSBUAIAKKNRSI-PZGFPYIOSA-N	518.792	6.838	50	50	KKGA	
CCOC(=O)[C@H](C[C@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)P(=O)(OCC)OCC	169836111	DUSQKABRWWRMEW-GPUOULLFSA-N	560.741	6.826	50	50	KKGA	
O=C(NN=C1C(=O)N(Cc2cccc3ccccc23)c2ccccc21)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	245254048	ZBGMMSZHIJWMLO-JTNZRLRRSA-N	594.627	5.407	50	50	KKGA	
CC1(C)[C@H]2C[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC1=C(O[Si](C)(C)C(C)(C)C)C=CC[C@@H]1[C@@]3(O[Si](C)(C)C(C)(C)C)C2	257358723	VZTMADUTQRLTCJ-NJXZORHFSA-N	619.168	11.075	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)cc2)sc2c1CC[C@H](C)C2	2544360	IWVZRMDPVDJROT-XSZJBBQGSA-N	533.650	5.026	50	50	KKGA	
Cc1ccccc1P(=O)(Cc1ccccc1CP(=O)(c1ccccc1C)c1ccccc1C)c1ccccc1C	2899891	ALLNUABIGJIKJC-UHFFFAOYSA-N	562.630	7.948	50	50	KKGA	
COC(=O)c1cc2c3c(cc(OCc4ccccc4)c2n1C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C[C@H]3CCl	135838149	OGQAYVUPTQRFRK-LJQANCHMSA-N	571.070	6.868	50	50	KKGA	
CCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239308967	HBXJPCOGFXIIIE-YBZCJVABSA-N	541.280	5.235	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(N)=C(C#N)[C@@H]2c1cccc([N+](=O)[O-])c1	2380241	OUVFKJWOHBTQCM-DEOSSOPVSA-N	513.623	5.738	50	50	KKGA	
CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1	2777493	WKWVXIAVUJAYDE-UHFFFAOYSA-N	519.026	5.293	50	50	KKGA	aggregator
CCOc1ccc(NC(=S)NNC(=O)c2cccc(COc3ccccc3Br)c2)cc1	2795534	BUBFOFDEQLEGMZ-UHFFFAOYSA-N	500.418	5.058	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2OC)cc1	4302753	MXSROJBNHSTGLS-KEIPNQJHSA-N	568.626	5.811	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4347147	ICRMJMMWNXWXBZ-IWSKFZNNSA-N	528.608	6.952	50	50	KKGA	
N#CC1=C(N)N(c2ccc([N+](=O)[O-])cc2Cl)C2=C(C(=O)CCC2)[C@H]1c1cc(Br)cs1	13917353	PNGVRLBDAZIMCA-GOSISDBHSA-N	505.781	5.377	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1c2ccccc2cc2ccccc12	102301931	KFJRTEAJHBHTLT-HNSNBQBZSA-N	592.522	7.246	50	50	KKGA	
COc1c(C)cc(P(C2=C([C@H](C)P(C(C)(C)C)C(C)(C)C)CCC2)c2cc(C)c(OC)c(C)c2)cc1C	1857523959	GXANKDKTIODCED-VWLOTQADSA-N	540.709	9.276	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521774	IYABISZNPWHLKI-CCVNUDIWSA-N	501.366	5.449	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2529578	WAYJZJZMWGUOJE-XODNFHPESA-N	566.235	5.903	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)c1	2543725	YKUUTXFMIMRGAT-JEPNHJGPSA-N	549.026	7.364	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	4282536	JUIGDISBWBDVIL-HNSNBQBZSA-N	607.468	5.643	50	50	KKGA	
COc1cc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)ccc1OCC(=O)Nc1ccccc1	8951660	XFYKIMVZLWWXMW-DEDYPNTBSA-N	501.995	6.554	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2ccccc2)C2=C(C(=O)CCC2)[C@]12C(=O)N(Cc1ccccc1)c1ccccc12	12376434	ZANNCQMZSZHWFS-UUWRZZSWSA-N	522.608	6.192	50	50	KKGA	
N#C/C(=C\c1cc(Br)c(O)c(Br)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1	22023103	JJTOONIHFXIXON-UUILKARUSA-N	507.163	6.013	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(Cl)c(Cl)c1	100613516	MDOLVVKXYKWUOJ-RWPZCVJISA-N	575.319	6.636	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(C)cc2)ccc2ccccc12	102282127	WOXAIMAWBCAKCL-YQCHCMBFSA-N	514.710	8.519	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	102282202	LFBVSRITHLFZRU-KVQDIILNSA-N	620.072	10.033	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	102316095	HUDAWOAEJHZOAD-OCSSWDANSA-N	554.455	6.137	50	50	KKGA	
CC(C)[Si](O[C@@H]1C[C@@](O)(C2(O)CCCC2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C	169833982	BVCLJYKNSXLAPQ-UPVLHCIQSA-N	633.148	8.742	50	50	KKGA	
C/C1=C\C=C2\C(C)(C)C=C[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H](C)[C@H](OCc3ccccc3)[C@H]2C1	169835965	PUTMTWASZSRVJN-BTHCSEJZSA-N	506.847	9.113	50	50	KKGA	
CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)[C@H](Br)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]12C	257349776	RBYRHDBWVSOLNG-PNTYYTLMSA-N	597.587	5.650	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@H](OC)[C@@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1	257358819	WPWJTNYTXLYSJR-MFTFZMCHSA-N	705.018	7.037	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)ccc1OC(=O)c1cccc(Br)c1	2521188	ZPXZYLHFWGMBNV-FYDYWCEBSA-N	531.790	5.248	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4259587	HJKIOBQDVKUIIA-FABQOPTDSA-N	571.464	6.954	50	50	KKGA	
N#CC1=C(N)N(c2nnc(SCc3ccccc3Cl)s2)C2=C(C(=O)CCC2)[C@H]1c1ccsc1	12375585	YBAPPQAEUQMOPS-IBGZPJMESA-N	512.085	5.850	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)cc1	102282038	JCRDYKYZPWFMNO-IWBSIUBASA-N	587.599	8.608	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	150402799	DFQPSBJACSFDEU-AKUIJWTPSA-N	638.637	5.681	50	50	KKGA	
Br[C@H]1C[C@@H](Br)c2c1c1c(c3c2[C@@H](Br)C[C@H]3Br)[C@H](Br)C[C@@H]1Br	153020761	AQGDCXRHIJHQNU-IZAYZTIRSA-N	671.685	8.514	50	50	KKGA	
C[C@H]([C]1[CH][CH][CH][C]1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)P(C1CCCCC1)C1CCCCC1	169731034	YAJCAHUMJJLCSE-OAQYLSRUSA-N	745.589	12.463	50	50	KKGA	
O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)Nc1cc(Cl)ccc1Cl	239338772	LEPONHGAQRNSAC-WITHRNOMSA-N	581.132	5.270	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](I)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C	257349869	RYGBTBAZCTXERG-XYYWMOGZSA-N	514.576	7.882	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)C(=O)Nc1ccc(Cl)c(Cl)c1	2521765	MYAXXTTXEAZPPQ-WKULSOCRSA-N	506.345	5.455	50	50	KKGA	
Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NNC(=S)Nc4cccc(C)c4C)cc3N2)cc1C	2794165	HHRFIGBJWYMFJQ-PZJWPPBQSA-N	516.593	5.408	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)N1	150386566	QSBDUIAODCUHEE-JGCGQSQUSA-N	653.591	7.931	50	50	KKGA	
O=C(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	245189308	QDHLRGOEEBWEIB-IZRIOHMISA-N	830.100	9.030	50	50	KKGA	
COCCOCO[C@H]1[C@H]2CC[C@@](/C=C\OCC[Si](C)(C)C)(C2(C)C)[C@]1(O)/C=C\[C@@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1	257359391	ZYCADIYCJOVAOT-WQMFVQICSA-N	977.438	11.381	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1	2520255	OEQVFUUDPXWAER-KCSSXMTESA-N	599.441	5.318	50	50	KKGA	
O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532153	PEGAZQAYFAZIMR-IBBHUPRXSA-N	520.372	5.246	50	50	KKGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	4287279	MILRJIVPGATFQE-UMWJFWKJSA-N	549.026	7.297	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/c1ccc(Cl)cc1	4528067	HBPULJVUZMTCGF-LGJNPRDNSA-N	627.651	6.198	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CC[C@@H]4CC[C@@H](O)[C@H](O)C4)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170157411	SPLVLZDHFGEUJL-LZDYFWHNSA-N	959.694	8.269	50	50	KKGA	
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	195751358	NFVSFLUJRHRSJG-UHFFFAOYSA-N	533.156	6.265	50	50	KKGA	in-vitro
CCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2	225147769	OCYKIXWOKGZMTB-IDXKITNSSA-N	674.131	7.938	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/c1ccc(OCc2ccccc2)cc1	1814902	ZWNDZWDBVDEYOE-AJBULDERSA-N	519.630	5.756	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1	4295660	KKNCJNNCOWOJFM-HNSNBQBZSA-N	635.515	5.218	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccccc1Cl	4302383	FZGACSBHJHZNJV-KCSSXMTESA-N	544.991	5.676	50	50	KKGA	
Cc1ccc(COc2c(Br)cc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2Br)cc1	8407576	YTFRTXATFUPQSE-VCHYOVAHSA-N	523.228	7.040	50	50	KKGA	
COc1ccc(/C=N/NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1CSc1nc(C(F)(F)F)cc(-c2ccccc2)c1C#N	8456184	MJWDMAULTMDSRQ-PKHFFHAYSA-N	586.639	7.194	50	50	KKGA	
CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1	95669514	MQAHXEQUBNDFGI-UHFFFAOYSA-N	520.493	6.218	50	50	KKGA	in-vitro
O=C(O[C@@](CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)c1ccccc1)c1ccccc1)c1ccccc1	101011079	HBRRWBJSXRKSHV-VQJSHJPSSA-N	605.694	8.006	50	50	KKGA	
O=P(COCCOc1ccccc1OCCOCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	109931733	LZROWMIVRGJASP-UHFFFAOYSA-N	626.626	6.421	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccccc2[N+](=O)[O-])N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl	150662374	KOZWNBZAALILEZ-OTNCWRBYSA-N	623.034	5.854	50	50	KKGA	
Cc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	245327730	PTDRKHUVHOXYEB-DMCWTXQLSA-N	564.878	8.157	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc3ccccc23)cc1	2544322	DJBJBUYPENMYQR-LQKURTRISA-N	503.352	5.594	50	50	KKGA	
BrCc1ccc([C@H](Br)[C@@H](Br)c2ccc(CBr)cc2)cc1	3124400	LYIAPZKOYVAIAG-HOTGVXAUSA-N	525.904	7.049	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4229950	SJSZWDWCTUOEKU-HWLOXFRGSA-N	627.726	6.683	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1	4230272	OOWBCFXGECVIGF-CLCWFUONSA-N	576.609	5.045	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4258599	DPGBDKRNWKXRPR-VASYSOCMSA-N	566.661	7.189	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)cc1	4302387	KDDBTNIIKKVWBS-JBCPZZPVSA-N	507.801	6.152	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OCC)c2)cc1	4327535	PMKYNMMHKBPJJY-NDZAJKAJSA-N	504.583	5.185	50	50	KKGA	
CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCN=C=S)c2ccc3ccccc3c21	150353146	YFKLEBYNGIOVJF-UHFFFAOYSA-O	741.443	10.218	50	50	KKGA	
BrC[C@@H](Br)COc1c(Br)c(Br)c(Br)c(Br)c1Br	150627918	JHEUBGXRQQQKCW-GSVOUGTGSA-N	688.466	7.036	50	50	KKGA	
Cc1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@@H]5Br)[C@@H]4C3=O)cc2)cc1	245380757	KTXWRLRHUGGPSV-CPPNMTBBSA-N	505.206	5.070	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](Br)[C@H](Br)C[C@]4(C)[C@@H]3CC[C@@]12C	257348945	KFRQNXHOVDCRIV-XYYWMOGZSA-N	530.473	9.245	50	50	KKGA	
COc1cc(-c2n[nH]c3c2[C@H](c2ccc(OCc4ccccc4F)cc2)C(C#N)=C(N)O3)cc(OC)c1OC	3672390	ICSGPCKBXDNSMA-XMMPIXPASA-N	528.540	5.039	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1	4360662	GMGPYNNMGCOVJE-FDAWAROLSA-N	514.965	5.911	50	50	KKGA	
C=CCc1cccc(/C=N/NC(=O)[C@H](C)Sc2nnc(CNc3ccc(I)cc3C)n2-c2ccccc2)c1O	150391609	MATUNPAYUGCVEF-DDMRMXNCSA-N	652.562	5.857	50	50	KKGA	
N#CC1=C(SCC(=O)N(c2ccccc2)c2ccccc2)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl	150662383	WAMYIUPSGFMYDM-QIBDARBMSA-N	654.135	7.672	50	50	KKGA	
CC(C)[C@@H](C)[C@H](Br)[C@H](Br)[C@@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	257349376	NTJWQDRCALCUGV-DWHJIWIBSA-N	554.451	8.510	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)c1	2531422	WGLYSHPQXAWSBS-JZNDDVEWSA-N	515.791	5.548	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)c1	2531499	BOAARMFPWDMXER-JZNDDVEWSA-N	515.791	5.548	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Br)cc2)cc1	2552667	YLWLWHBLZREBQO-DHRITJCHSA-N	532.188	5.203	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Br)cc3)cc2)cc1	4261275	ROYVJGDIYOHPLT-KCSSXMTESA-N	615.440	5.018	50	50	KKGA	
C=CCOc1ccccc1/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c1ccccc1OCC=C	4527891	INPTUJTWYFSTMG-WECXDZCISA-N	504.631	5.147	50	50	KKGA	
N#CC1=C2N=C(N)c3c(sc4c3C3CCN4CC3)N2C2=C(C(=O)CCC2)[C@H]1c1ccc(C(F)(F)F)cc1	15022280	ZEOGQHNGVNUOPQ-IBGZPJMESA-N	521.568	5.529	50	50	KKGA	
O=C(CCl)Nc1c(Br)c(Br)c(Br)c(Br)c1Br	100719516	RGHIZAMDHLMNPJ-UHFFFAOYSA-N	564.091	5.676	50	50	KKGA	
CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc(Br)c1OC(=O)c1cccc2ccccc12	150472822	NSUKVQKCILDMRK-XDHOZWIPSA-N	620.843	7.327	50	50	KKGA	
CCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc([N+](=O)[O-])cc1)N2	229864261	OCYKIXWOKGZMTB-HSDLPZIQSA-N	674.131	7.938	50	50	KKGA	
C[C@H](CCC(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	252429446	QFTUAKDRYLKMFZ-YBTFLWTCSA-N	614.625	5.628	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccs4)ccc32)ccc1OCc1ccccc1	1775965198	MCKBGBZTLAYUCY-NDEPHWFRSA-N	524.598	6.163	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4209912	NYUKVXBAQCTCHH-AYLNWMBDSA-N	513.402	6.345	50	50	KKGA	
Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)c(C)c1	8768472	DCMOZRJOZLXJNH-LQKURTRISA-N	508.416	5.514	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	102316169	NSOCUQUTEYYFMQ-OCSSWDANSA-N	598.906	6.246	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	102316711	KYLSBERKNRYZRY-PPOKSSTKSA-N	572.146	6.835	50	50	KKGA	
Cc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1C	169715572	RCEMKZHNEWKELI-UHFFFAOYSA-N	656.790	9.292	50	50	KKGA	
C=CC[Si]12O[Si]3(C4CCCC4)O[Si]4(C5CCCC5)O[Si](C5CCCC5)(O1)O[Si]1(C5CCCC5)O[Si](C5CCCC5)(O2)O[Si](C2CCCC2)(O3)O[Si](C2CCCC2)(O4)O1	170156761	WPWQPIMCUOEXGC-UHFFFAOYSA-N	941.638	10.560	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C[C@@H](C)I)CC[C@]4(C)[C@@H]3CC[C@]12C	253506159	RPNZXKGKNPDEGJ-LNANZDKOSA-N	582.651	9.153	50	50	KKGA	
COc1ccc(O/C=C\[C@@]23O[C@@H](C[C@@H]2O[Si](C)(C)C(C)(C)C)[C@](C)(Sc2ccccc2)[C@@]3(O)C2=CCCO2)cc1	257358023	RHGHJQZRJCGBPL-NIOIXNCCSA-N	582.835	7.106	50	50	KKGA	
CC(C)[Si](OC/C=C(/CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)(C(C)C)C(C)C	1501069132	HZADQFXQWZHOQF-DXVFLKCZSA-N	651.090	9.395	50	50	KKGA	
Cc1cc(F)ccc1CC1(C(=O)NCCSSCCNC(=O)C2(Cc3ccc(F)cc3C)CC2)CC1	1776004378	JYMPZEFFNVTNJU-UHFFFAOYSA-N	532.722	5.541	50	50	KKGA	
COC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1	1776469	HDZJWRRHWAEVME-CCVNUDIWSA-N	540.432	5.270	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(Cl)cccc3Cl)n2-c2ccccc2)cc1OC	1904065	HHKFQOUCCDEKIK-CCVNUDIWSA-N	542.448	5.501	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2OCc2ccccc2)cc1OC	2531593	ULESGEZNASFWRB-KCSSXMTESA-N	589.442	6.028	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2552810	ONACDNYIOROPLG-UVHMKAGCSA-N	536.209	6.138	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4230010	RFQHHDLCHKOEEN-VLCQYKRPSA-N	511.380	6.782	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(C)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4260070	SQZQIKIMKONFSA-CCVNUDIWSA-N	521.982	5.180	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1	4330193	YPDKCOPYNLAEDE-VLPDKPCNSA-N	532.596	6.529	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1)c1ccc(Br)cc1	9008983	KMCXFHOMXQAIEV-OVVQPSECSA-N	520.456	5.638	50	50	KKGA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)[C@H](Cl)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1	150416181	MFCCPOMYTAHMJZ-XIFFEERXSA-N	658.276	9.329	50	50	KKGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3Cl)ccc2[C@@H]1c1c(F)cccc1Cl	1857799751	ZEKUDPLCGJQWHH-FQEVSTJZSA-N	525.772	5.772	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(OCc2ccc(Cl)cc2)cc1	2581501	QZCHMOSKTCQEDP-KBVAKVRCSA-N	519.384	6.556	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C)ccc3C(C)C)cc2OC)cc1	4347222	UCFVZMKQQSFZFT-OCSSWDANSA-N	504.583	5.274	50	50	KKGA	
CCCC[Sn](CCCC)(CCCC)C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O1	169834023	UKIICQCJKQJOLP-OSNOYMCCSA-N	517.459	8.458	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530538	NGLYGZANCNPKBT-KKMKTNMSSA-N	565.207	5.073	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2cccc3ccccc23)c1	2531604	OGICZADQLVYPJB-WMMCOQJOSA-N	531.406	6.048	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1OCc1ccccc1	4209358	JQPVMLWJRDXORP-IPPBACCNSA-N	507.999	5.022	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4329559	PWDYNVDKVGILJW-ZKJHFGPLSA-N	536.209	5.893	50	50	KKGA	
O=C(CCCCCCCC(=O)N/N=C/c1ccccc1OCc1ccccc1)N/N=C\c1ccccc1OCc1ccccc1	4527717	YUJFFHOFPJXTQB-KADRWLDVSA-N	604.751	7.176	50	50	KKGA	
Cc1ccc(COc2ccc(-c3cc(C(=O)N/N=C/c4ccc(N(CCCl)CCCl)cc4)[nH]n3)cc2)cc1	102289757	BMOSLJUZQDCUDR-BIZUNTBRSA-N	550.490	6.012	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1	102316797	XBTWWIMHGCSBCP-STKMKYKTSA-N	572.588	7.296	50	50	KKGA	
CCCCCCCCCC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239174110	PHJRZLMQTWPBTR-NTQGCYDRSA-N	569.334	6.015	50	50	KKGA	
COc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1OC	2324657	IENXFCZVQXTFGA-CCVNUDIWSA-N	542.448	5.501	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	4209924	ZNFPDYCCFPOECP-VFLNYLIXSA-N	526.401	5.307	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCC)cc3)c(OCC)c2)sc2c1CC[C@H](C)C2	4302456	BMZCZNWYOMTJOS-PELXQUCJSA-N	621.712	5.155	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)ccc1OCc1ccccc1	51075422	LSBRVLNOKPQXIZ-BIZUNTBRSA-N	536.657	5.915	50	50	KKGA	
O=C(NC(=C(Sc1ccccc1)Sc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	100855385	HPPXMOHJZLIHKY-UHFFFAOYSA-O	624.791	9.122	50	50	KKGA	
C=C1[C@@H](C/C=C(\C)CCC2OCCO2)CC[C@H](C)[C@@]1(C)CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C	169832076	WAKUJSILCDMKRM-AWHPNBRDSA-N	675.039	9.152	50	50	KKGA	
O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)CC1)c1ccc(Cl)cc1Cl	239184777	QYYBFLDRMWTSJU-KTGVPYGYSA-N	636.164	5.056	50	50	KKGA	
Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@@H]5Br)[C@@H]4C3=O)cc2)c1	239275086	BDXBQJJDNYPETK-OMIWWWDHSA-N	547.287	6.193	50	50	KKGA	
CC[C@H](Br)[C@H](Br)C[C@H](Br)[C@H](Br)C[C@@H](Br)[C@@H](Br)CCCCCCCC(=O)O	254481533	XIVWIZLTAYDHDS-SJRVDFGRSA-N	757.860	8.573	50	50	KKGA	in-vitro
CCOc1cccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(CN4CCSCC4)c3)c3ccccc3n2)c1	2090103	CSGIYNYDKZQRPJ-UZWMFBFFSA-N	540.689	5.622	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4209962	XZJSNMCLWFQPHY-IXORVSQSSA-N	501.764	5.239	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232165	OXIPCHGQNOMBKZ-OCSSWDANSA-N	612.889	5.886	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4259774	BYOZIJIXOWBGJU-LEWAKTFVSA-N	551.046	6.689	50	50	KKGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(COCC(F)(F)C(F)F)c3)c3ccccc3n2)c(OC)c1	8454728	WSVVVAIRIWTYGE-PTEHHBOZSA-N	585.554	6.109	50	50	KKGA	
N#C/C(=C\c1cc(Br)c(O)c(Br)c1)c1nc(-c2ccc3c(c2)OCO3)cs1	22023090	FTGPFWKPULBGFW-KGVSQERTSA-N	506.175	5.834	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	102271767	IAMWBQQWUTXTMJ-GOJREDGKSA-N	611.566	8.803	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCCC)cc1	102283507	AGTSPVWFOXFYST-MDAYZVFASA-N	615.653	9.389	50	50	KKGA	
Br[C@@H](c1ccccc1)[C@H](Br)c1ccccc1[C@@H](Br)[C@H](Br)c1ccccc1	216284634	YSPIMIGNBZAYHT-CIAFKFPVSA-N	602.002	8.831	50	50	KKGA	
CCOC(=O)c1cccc(-c2ccc(C=NNC(=O)N/N=C/c3ccc(-c4cccc(C(=O)OCC)c4)o3)o2)c1	245326997	NOJQNWCSLKGKDJ-NDIJXUDOSA-N	542.548	5.227	50	50	KKGA	
CCCCCCCC/C=C/CCCCCCCCCC(=O)OC(=O)CCCCCCCC/C=C/CCCCCCCCC	257373330	WOPZJDCVLPFUEY-ZEYSCXRRSA-N	603.029	13.692	50	50	KKGA	
C[N+](C)(C)CC(=O)N/N=C/c1oc(-c2c(O)ccc3ccccc23)c(-c2c(O)ccc3ccccc23)c1[N+](=O)[O-]	1630405	RZTHTFCFHUMAKQ-UHFFFAOYSA-O	539.568	5.396	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc(Br)ccc2OCc2ccccc2)ccc1OC(=O)c1ccccc1	2506261	XHHIIJROMFCYKD-FDAWAROLSA-N	559.416	6.020	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(C)cc1	2553483	WHYACHWBNKTHBF-BIZUNTBRSA-N	508.574	5.874	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1OC	4232364	NPHJJTPGLPXTGI-JEPNHJGPSA-N	644.105	6.294	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)cc1	4283616	KMRIALHOOQTSLD-XKJRVUDJSA-N	563.235	5.164	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4347294	YVFBLPBFAHSBQO-YSKBPFQOSA-N	570.654	6.546	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1	5544452	NNMLPEJYMBXXEB-UHFFFAOYSA-N	551.510	6.322	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1	102284302	QYJDPIUOXHFHKY-AJBULDERSA-N	535.512	7.982	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3c4ccccc4cc4ccccc34)nnc2-c2ccccc2)cc1	1824706	PLUVNQHXHHKIIK-FMFFXOCNSA-N	527.653	6.792	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1	1873070	RLFCXEVGSXLMFK-OCSSWDANSA-N	553.519	6.330	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1	2100749	KNYYZJXXVKUNEH-KCSSXMTESA-N	537.572	6.316	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1	4282906	XLXFOMPLUGIETP-GZOLSELCSA-N	575.459	6.446	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4360577	GCZYVEIMKDOSTQ-KCSSXMTESA-N	528.992	6.219	50	50	KKGA	
COc1cc(/C=C(/C#N)c2ccc(F)cc2)cc(I)c1OCC(=O)Nc1ccccc1	59616766	FGDVATDGEJNMQT-WQRHYEAKSA-N	528.321	5.521	50	50	KKGA	
CCOc1c(I)cc(I)cc1/C=C(/C#N)c1nc2ccccc2[nH]1	100476894	SQVRWAOPSWEXMQ-GHXNOFRVSA-N	541.130	5.235	50	50	KKGA	
COCO[C@H]1C[C@H]2C(=O)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]12	169833618	XVJSVRZCAATWNE-BOGSEGJQSA-N	622.995	6.946	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1	195529211	KEPWSFRHPXPUEO-JCYRPKCISA-N	626.509	6.907	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3c(OCc4ccc(Cl)cc4)ccc4ccccc34)cc2)cc1	220963719	JCPLCFQQJICQDM-JEPNHJGPSA-N	535.043	7.724	50	50	KKGA	
Cc1ccc(C2=C(c3ccc(C)cc3)[C@@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@@H]2C(=O)OC(=O)[C@H]23)cc1	229896977	OJACJWCOYYNTTI-BICWFCKHSA-N	510.589	6.002	50	50	KKGA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239274798	ARVQVDZJCBAPMF-TYJRUTEVSA-N	581.345	5.587	50	50	KKGA	
CC(C)Oc1ccccc1-c1cc(C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)c2ccccc2n1	2855892	OZUGUKNCEAKBSV-UHFFFAOYSA-N	509.006	6.113	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)cc2OC)cc1	4260755	ZBSLTZBECAPWPQ-DPNNOFEESA-N	595.435	6.164	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4303159	OWCBNPUKJXYFPU-FDAWAROLSA-N	559.416	5.776	50	50	KKGA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4326600	INPFTAGLKLZCQL-PELXQUCJSA-N	577.420	6.349	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1	4518033	BEZMUTWJYHMXAU-LQKURTRISA-N	526.449	5.882	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OCC)c1	102280538	QXPJOZSUIQTAEQ-AVLPFNLUSA-N	609.808	7.361	50	50	KKGA	
Cc1c(N=Cc2ccccc2OP(=O)(c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C	245329066	XLTSPTKYFFMJBZ-UHFFFAOYSA-N	507.530	5.543	50	50	KKGA	
CCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OCC)c(Cl)c4)ccc32)cc1OC	1775976926	RQQVAGRVYALYSI-SANMLTNESA-N	569.441	6.627	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1c(O)ccc2ccccc12	2338925	XSXBWVCLUFUFNT-BHGWPJFGSA-N	501.058	5.585	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521809	UOVJADRXAUDJKG-FJEPWZHXSA-N	523.372	6.234	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1	2544404	UUBRVDBMQKVLDM-QNKGDIEWSA-N	563.635	5.932	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)cc1	4260387	LZGIYZMIUJEOGD-ALQBTCKLSA-N	527.596	5.617	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2)cc1	4282392	WUBYUOMSFXMIJK-RUMWWMSVSA-N	510.638	6.200	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1	4283181	ONRSJNWXVGPJKN-PJAVDKHJSA-N	531.790	5.248	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4287042	ICRCHZKXLFMVHC-SEOLQJCDSA-N	656.316	7.112	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4326699	FHVUBDXEKHHLNX-XJECJHNESA-N	648.326	7.852	50	50	KKGA	
CCc1ccc(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1	4329912	CCPYKYHGAPRJNZ-RWPZCVJISA-N	505.983	5.425	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OCc1ccccc1	4372603	WWFHXTAEDNTTKY-VCZNVQPKSA-N	510.590	5.771	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	102283875	NZLZICLCMXZLPA-VUTHCHCSSA-N	535.910	7.693	50	50	KKGA	
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	102316131	NADAOSWAUMHTSL-FDAWAROLSA-N	578.046	5.270	50	50	KKGA	
CC(C)c1cccc(C(C)C)c1NC(=O)CCC(=O)N/N=C1C(=N/NC(=O)CCC(=O)Nc2c(C(C)C)cccc2C(C)C)/c2ccccc2O[C@H]/1c1ccc2c(c1)OCO2	150661526	ZOQBCBNXMMZEIH-JDLGGKSKSA-N	829.011	9.173	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Cl)CC)CC[C@]4(C)[C@@H]3CC[C@]12C	409414182	QPRLUWUASKOVRZ-MHRRWGKLSA-N	507.268	9.962	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Cl	2531157	JRAGEODYVATFKO-RPPGKUMJSA-N	535.181	5.064	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1	2531769	ZYGSWEXLSOZSTR-XODNFHPESA-N	566.235	5.903	50	50	KKGA	
CCOc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2542471	QWHNFWDHNFTANU-OKCVXOCRSA-N	507.373	6.528	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2543722	DSRQPFZKQUXCGY-MHDJOFBISA-N	583.855	7.218	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1	4260424	MAXBVAYZAFPSLV-XICOUIIWSA-N	586.652	5.588	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4330370	OCCJTEKJNHLLHG-PELXQUCJSA-N	563.437	6.806	50	50	KKGA	
C/C(=N\NC(=O)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1)c1ccc(Cl)c(Cl)c1	25783388	NYUZTJXJFCFYGD-WKULSOCRSA-N	513.812	6.770	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1cccc(C)c1	102274242	QZUDJMGXOMNCPE-UXHLAJHPSA-N	544.490	5.684	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	102285509	QLTWRCBZZRJNSY-FNTLCPBMSA-N	626.625	8.633	50	50	KKGA	
CC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118915814	AQAQAHBRFACMDO-NRTKFELYSA-N	619.674	6.541	50	50	KKGA	
CCCCOc1ccc(C(=O)[C@@H](CC[C@H](CN(CCCl)CCCl)C(=O)c2ccc(OCCCC)cc2)CN(CCCl)CCCl)cc1	150406367	HRUOUQOSYAIDDB-MEKGRNQZSA-N	718.634	8.682	50	50	KKGA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)NN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253506014	PKAPKLCGHVIAEA-NOAJANCGSA-N	598.869	6.889	50	50	KKGA	biogenic
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H](Br)C(=O)[C@@]12C	257357145	MHOABUMAFPMXIQ-ACRBSGICSA-N	525.524	5.719	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1cccc(Cl)c1Cl	2531354	BHAZFCRVTUPODO-IURWMYGYSA-N	575.235	6.761	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)c1cc2ccccc2cc1O	2532273	OEZOLFLCEYXJIN-RWPZCVJISA-N	503.352	5.599	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2543199	PYBOYSQGLWBWRK-LQKURTRISA-N	503.352	5.351	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(S)N[C@](O)(c3ccccc3)[C@H]2[n+]2cccc3cc(Cl)ccc32)cc1	3087743	HXWFBNJBHHUSOH-PBWSGDRGSA-O	501.031	5.228	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209476	MDMOVIPRARILBX-IBBHUPRXSA-N	579.465	6.445	50	50	KKGA	
BrCc1cccc(CBr)c1-c1cccc(-c2c(CBr)cccc2CBr)c1	101010029	JLXQRMVKTNNZDF-UHFFFAOYSA-N	602.002	8.600	50	50	KKGA	
COc1cc(OC)c(-c2c(OC)cc(OC)cc2P(c2ccccc2)c2ccccc2)c(P(c2ccccc2)c2ccccc2)c1	169677050	YSQIPQZYSQJPNL-UHFFFAOYSA-N	642.672	6.904	50	50	KKGA	
COCO[C@H]1C(=O)[C@H](C)[C@@H]([C@@]2([C@@H](CC=O)OCc3ccc(OC)cc3)COC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)CC[C@H]1C2(C)C	169835623	ASKRSBOCESMMCN-BUXQHVAMSA-N	706.990	6.463	50	50	KKGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@@H]5Br)[C@@H]4C3=O)cc2)cc1	245225975	CKFDBMWYGMEUSK-QEMWLPKUSA-N	812.147	6.044	50	50	KKGA	
Br[C@H]1C[C@]23C=CC4(C[C@]2(C[C@@H]1Br)C[C@H](Br)[C@H](Br)C3)OCCO4	257356751	KBUSRQCUPFAOHD-IWTMDLJTSA-N	563.950	5.304	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)[C@H]2c1ccc(Br)cc1	3117780	XQLJHHLQUATEJO-OAQYLSRUSA-N	527.260	6.152	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4232023	NTSRTTVNFMYTFK-KCSSXMTESA-N	612.491	6.176	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Br)cc3)cc2OC)cc1	4260851	UAIOAUAPWAFPBL-ZTLXJKOPSA-N	569.452	5.773	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OCC)c2)sc2c1CC[C@@H](C)C2	4327150	UAIQSHOWNKAWME-QPXLFSGGSA-N	612.104	5.410	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4335633	NAGTUZMXBLXEGB-VTNSRFBWSA-N	581.456	5.364	50	50	KKGA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Br)CC)CC[C@]4(C)[C@H]3CC[C@]12C	118918025	GBVDXIUBLNGDMK-RLSCSOTISA-N	535.651	9.401	50	50	KKGA	
Cc1ccc(C(=O)NC(=C(Sc2ccc(Cl)cc2)Sc2ccc(Cl)cc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	169712939	CYLQKCWJDXORNY-UHFFFAOYSA-O	707.708	10.737	50	50	KKGA	
N=C(S/C=C(/N[C@@H](O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1	169715625	AHBHFVYIMXYFMR-ZUPZPOASSA-N	636.781	8.566	50	50	KKGA	
C/C(=N\CCCP(c1ccccc1)c1ccccc1)c1cccc(/C(C)=N/CCCP(c2ccccc2)c2ccccc2)n1	526058555	SUVLDUIOVZEIFC-PVKBSXSMSA-N	613.726	7.746	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1cccc(Oc2ccccc2)c1	1874466	SJGDPFJHMMNZCU-KCSSXMTESA-N	574.493	7.276	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520327	KEQXSSWLGBEDJG-FDAWAROLSA-N	585.414	5.009	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1	2521918	YJHKNFLJXFHJPJ-RDRPBHBLSA-N	533.993	5.124	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)C(=O)Nc1ccccc1Cl	2531343	HNOFRNSRBDALBP-WKULSOCRSA-N	506.345	5.455	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1C(F)(F)F	2762097	GZAYSHJIBWLPTO-QUGAMOGWSA-N	564.951	6.965	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	4209453	LAJAOOCUAYRGDC-HIAQGLKJSA-N	520.585	5.802	50	50	KKGA	
O=C(COc1ccccc1Br)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4229746	PLPMPWQXIZVFCW-UVHMKAGCSA-N	543.826	6.066	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1Cl	4354520	UXDMMURZVLNAAN-AABVJFSESA-N	624.864	6.482	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(CI)[C@H]3CC[C@]12C	71770733	FIOAEFCJGZJUPW-HMJDUCGKSA-N	512.560	7.804	50	50	KKGA	
CCCCN(CCCC)S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N(CCCC)CCCC)cc1[N+](=O)[O-])C2=NNC(N)=O	150598965	JETWXHFUYTVFDH-UHFFFAOYSA-N	709.848	5.086	50	50	KKGA	
N#CC1=CN2[C@H](C(=O)C3CC3)[C@@H](c3ccc(Br)cc3)[C@@H](C(=C(C#N)C#N)c3ccccc3)[C@H]2C=C1	239439145	ZMPYJEBDZFLRSN-NXBJLNSTSA-N	521.418	5.659	50	50	KKGA	
Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccc(Br)cc3)c(Oc3ccc(F)cc3)nc12	1109438	PXBSPLDABQYZBR-DEDYPNTBSA-N	540.370	5.035	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)c(Cl)c1	1830393	HXCBPQZEVOFCFJ-KVSWJAHQSA-N	551.286	6.790	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1C(F)(F)F	2762096	GZAYSHJIBWLPTO-QLXKLKPCSA-N	564.951	6.965	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4229849	UATAPWNIJDYHGT-UVHMKAGCSA-N	543.826	6.066	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4259648	WPXDDDRMVXRNBO-VTNSRFBWSA-N	619.859	5.663	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)ccc1OC(=O)c1ccccc1Cl	4283612	CFJMEWXYJUVERR-UGGDBLJYSA-N	502.954	5.639	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccccc1	4331048	JPZARAGQXYHUHV-QORSAKDVSA-N	538.600	5.801	50	50	KKGA	
O=C(CCCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccccc1)N/N=C/c1ccccc1OC(=O)c1ccccc1	4527622	KZGNVSDPVHCCFB-VJTPSNAYSA-N	590.636	5.286	50	50	KKGA	
c1ccc(P(c2ccccc2)c2cccc3c2Oc2c(cccc2P(c2ccccc2)c2ccccc2)N3)cc1	100002811	HSWZLYXRAOXOLL-UHFFFAOYSA-N	551.566	7.052	50	50	KKGA	in-vitro
O=C(N/N=C\c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccccc1OCc1ccccc1	102309351	GTHHKKFZMZEAOB-CAQPMQTCSA-N	541.028	7.117	50	50	KKGA	
CCOc1ccc(C(=O)[C@H](CC[C@H](CN(CCCl)CCCl)C(=O)c2ccc(OCC)cc2)CN(CCCl)CCCl)cc1	150462777	SXOQHFJIXJGCGJ-VSGBNLITSA-N	662.526	7.121	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CC(C)(C)C3)cc1CN1CCCC1	673592	DEWZPRPDPGPGMQ-HHHXNRCGSA-N	550.625	6.251	50	50	KKGA	
CCc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccco3)C(C(=O)Nc3ccccc3OC)=C(C)N2)cc1	1171770	TUGPAAMVYDMINJ-MHZLTWQESA-N	528.634	5.557	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)cc3Cl)n2-c2ccc(C)cc2)cc1	1826322	YPXLDHGQUVARTC-CCVNUDIWSA-N	526.449	5.801	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1cccc2ccccc12)c1ccccc1Cl	2584958	SOFMQJOZMIAQNL-RWPZCVJISA-N	507.771	6.239	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(C)cc1	4230060	VPMXVTBPMNFHPG-UKZVYPLNSA-N	538.600	5.719	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1	4347464	BKUPGBUTYIUDAL-HNSNBQBZSA-N	579.436	6.546	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1COc1c(F)c(F)cc(F)c1F	8455963	VKVAFHGNQBWOPZ-JJKQSNDFSA-N	504.524	5.887	50	50	KKGA	
COc1cc(OC)c(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)c(OC)c1	25783681	UTVBYSHSNPILQK-CCVNUDIWSA-N	525.030	5.006	50	50	KKGA	
CCS/C=C(\NC(=O)c1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	97976879	UFZCUKMEKYGZIE-XAYXJRQQSA-O	503.027	6.616	50	50	KKGA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	102307697	HFPNMEZPLQDSAV-UIFIEPOYSA-N	561.874	7.388	50	50	KKGA	
O=C(CCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	150620670	SUJACNPFZJSHAK-DVIGQUAASA-N	817.318	8.118	50	50	KKGA	
C[C@H]1CCCC(=O)[C@]1(C)CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C	169832129	JSECHMUNUUSOEJ-HCWRMBROSA-N	522.802	6.449	50	50	KKGA	
COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)(c2ccccc2)c2ccccc2)cc1	196371385	MPWZRRNTMBTDHR-GOJOLKNFSA-N	757.964	7.745	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(C#C[C@@]1(O)CO[C@@H](c3ccccc3)O[C@@H]1CCO[Si](C)(C)C(C)(C)C)[C@H](O)C2	257356721	JWNMIGIXLSBPHC-ICLAKWLKSA-N	500.752	5.434	50	50	KKGA	
COc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)[C@H]2CCC[C@H]2[C@H](C)P(c2ccccc2C)c2ccccc2C)cc1C	261361399	DCBRUUXDJIEJFW-ZPEQAWDESA-N	610.759	8.677	50	50	KKGA	
N#CC1=C(SCC(=O)N(c2ccccc2)c2ccccc2)NC(=O)C[C@@H]1c1ccc(OCc2ccccc2)cc1	2836984	FHQIZSDMGYMTRV-GDLZYMKVSA-N	545.664	6.702	50	50	KKGA	
CCCc1ccc(OCC(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1	4210411	RKYWGSJIBCGJRA-MUFRIFMGSA-N	507.011	6.256	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4ccc5c(c4)OCO5)cc3)sc2c1	25583932	AYLZPCQIUFHOBT-KKMKTNMSSA-N	508.939	5.275	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	102285548	XNCTTWXJIWMTQZ-AUGOTPMTSA-N	597.627	10.297	50	50	KKGA	
COc1c(C)cc(P([C]2[CH][CH][CH][C]2[C@H](C)P(C2CCCCC2)C2CCCCC2)c2cc(C)c(OC)c(C)c2)cc1C	103611070	BIRBKVMIJAZERM-LJAQVGFWSA-N	589.761	9.639	50	50	KKGA	
c1ccc([P+](Cc2ccc3ccc4ccc5ccc(C[P+](c6ccccc6)(c6ccccc6)c6ccccc6)cc5c4c3c2)(c2ccccc2)c2ccccc2)cc1	169717073	LQIJVVQFBIFTKF-UHFFFAOYSA-N	778.916	12.134	50	50	KKGA	
CCOC(=O)[C@@H](C[C@H](C(=O)OCC)P(=O)(c1ccc(C)cc1)c1ccc(C)cc1)P(=O)(c1ccc(C)cc1)c1ccc(C)cc1	195768589	YGCJCLLAHGBAAM-VSJLXWSYSA-N	644.685	6.502	50	50	KKGA	
COc1ccc(COC[C@@H](C)C#C[C@]2(O)C[C@H]3C=C[C@@]2(C)C[C@@H]3[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)cc1	216523082	AOLKYJMWBKIKRN-ALTMNQCQSA-N	540.861	7.479	50	50	KKGA	
CCCCCCCCCCCCCCCCCCC(CCCI)CCCCCCCCCCCCCCCCCC	222213547	PMGFNSKJQKQUPQ-UHFFFAOYSA-N	688.992	16.121	50	50	KKGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(C)C)cc3)n2-c2ccccc2)cc(OC)c1OC	2234176	ORDAQDSCKPRJFH-OCSSWDANSA-N	545.665	5.326	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1	2531061	WVRPBBVAJUCDMX-WMMCOQJOSA-N	531.406	6.048	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc2OC)cc1	4365468	HTXKIPNCXXLATH-XICOUIIWSA-N	587.072	7.090	50	50	KKGA	
COc1ccc(/C=N\NC(=O)[C@@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)cc1COc1cccc(Cl)c1Cl	32573545	ZOCYOQCMSSJFGU-ZTZHFUQFSA-N	525.476	7.132	50	50	KKGA	
N#C/C(=C\c1cc2cc(Br)ccc2nc1Cl)c1nc(-c2cc3ccccc3oc2=O)cs1	100371396	CQKTZWIDGQDJPQ-LZYBPNLTSA-N	520.795	6.945	50	50	KKGA	
CC(C)(O[P@](=O)(Cl)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl	101021829	ZKUJQVGFURVFPU-WJOKGBTCSA-N	535.175	7.676	50	50	KKGA	
C[Si](C)(O[Si](C)(C)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	169817467	UHCCXJUABXOGEG-UHFFFAOYSA-N	630.973	9.762	50	50	KKGA	
C/C(=C/C(=O)O[C@H](CI)C[C@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169832386	FCGXJXZCESWAJT-PRKWCGCLSA-N	673.337	7.239	50	50	KKGA	
COc1ccc(CO[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C(=O)OC(C)(C)C)P(=O)(OC(C)C)OC(C)C)cc1	169836121	BDQIHBGNLDKCDM-VCTRFXNDSA-N	616.849	8.382	50	50	KKGA	
C=CCO[C@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	169873350	FJPFNIPMJGTTMW-NTLGIGPWSA-N	604.860	7.079	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3Cl)n2-c2ccc(C)cc2)cc1	1788907	BBTWCISSCQTPBN-MZJWZYIUSA-N	521.002	5.355	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1	1872390	FPJJTJPHRXWUSE-OCSSWDANSA-N	578.536	6.245	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3cccc4ccccc34)nnc2-c2ccc(C)cc2)cc1	2357320	AWFCRCFQISETAO-UXHLAJHPSA-N	507.619	5.647	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(OCc2ccccc2)cc1	2529656	KESHPHGUFNNOME-KBVAKVRCSA-N	519.384	6.556	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccccc1	2530380	GCNZMZTWZPDUKD-KBVAKVRCSA-N	533.367	6.196	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4302868	UTHFTLJZCQZQSW-IRWBXMRWSA-N	659.309	6.619	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1	4327020	VTAASXYVWPASMY-AXVACJNXSA-N	557.444	6.561	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	102294531	WEDSSXITKANXCL-FADJLKOXSA-N	533.688	7.045	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)c(OC(=O)c2ccc(Br)cc2)c1)c1cccc([N+](=O)[O-])c1	150352402	JAMZLZIBFOGSHJ-WCMJOSRZSA-N	667.266	6.322	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)CNc2ccccc2C)cc(OC)c1OC	150353407	KIBVBFBHBBGMEH-VVEOGCPPSA-N	635.309	5.327	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Br)CCCC)CC[C@]4(C)[C@H]3CC[C@]12C	253502491	FZJXXSXLNFVUGM-XEJKXYHTSA-N	563.705	10.182	50	50	KKGA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OP(=O)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	254848428	IBWCMFBZOKGJGP-OLOSUPASSA-N	586.841	10.342	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccccc1Br	660189	VDERABQVYWNHCH-QHCPKHFHSA-N	509.400	5.488	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1sc2ccccc2c1Cl	3095168	NIJMBIORHVQATM-LGJNPRDNSA-N	509.927	5.455	50	50	KKGA	
O=C(N/N=C/c1cc2ccccc2nc1Cl)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	4209448	OKTDLOPJNOLDAC-CCVNUDIWSA-N	500.769	6.129	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209521	AVQVBOXFGZCXMD-PUIHGENOSA-N	587.879	6.463	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/c1ccc([N+](=O)[O-])cc1	4528084	QBEAKXVUBXJNTH-DHRITJCHSA-N	638.203	5.452	50	50	KKGA	
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	12561340	UGYSMVPHMVQKBX-RPPGKUMJSA-N	514.394	5.542	50	50	KKGA	
COc1ccc2nc(/C(C#N)=C\c3cc(Br)c(OCc4ccccc4C#N)c(OC)c3)[nH]c2c1	16425113	WUBZYOHJJFXIGB-OCKHKDLRSA-N	515.367	5.857	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)[C@@H]1c1ccc(Br)cc1	100541557	OESJGZPJWVXRSA-QFIPXVFZSA-N	536.278	6.657	50	50	KKGA	
O=c1[nH]c(-c2ccc(Cl)cc2Cl)nc(S)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100879091	CUAAZEZGZDQGNO-UHFFFAOYSA-O	534.428	5.652	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2)ccc1OCc1ccccc1	150431573	IXLKVLFWLVTVNN-JEPNHJGPSA-N	639.734	5.790	50	50	KKGA	
C[C@@H]([C@H]1CCC[C@H]1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)P(C1CCCCC1)C1CCCCC1	199827241	BLYORWLXGDDPCI-YGBRRNHWSA-N	750.629	12.899	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC5=C([Si](C)(C)C)CC[C@H]5C[C@]4(C)[C@H]3CC[C@]12C	257355931	DQBDMVMCCNBUEW-AYPPQAOLSA-N	500.960	9.613	50	50	KKGA	
CCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3sc4cc(OC)ccc4c3Cl)cc2)cc1	25583960	KZZBKFBWEORXSI-RWPZCVJISA-N	508.983	5.945	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(C)c2)=C(C#N)[C@@H]1c1cccs1	59735223	QRWBHORHIPJNRG-AREMUKBSSA-N	530.675	5.772	50	50	KKGA	
O=C(N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1	101134200	NHTWLOMKUANJOW-MUUNZHRXSA-N	526.545	5.617	50	50	KKGA	
CCOC(=O)C1=C(CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)OC(N)=C(C#N)[C@H]1c1ccccc1Br	150456781	POVXXWVFYNTJRZ-AREMUKBSSA-N	648.608	5.849	50	50	KKGA	
CC(=O)OCCC/C(C)=C/C[C@@H]1CC[C@H](C)[C@@](C)(CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC(C)(C)C)C1=O	169832121	RUDCGPLLHJDFLR-WVDWZNOGSA-N	677.011	8.355	50	50	KKGA	
CC(C)(C)[Si](OC1CCN(CCCOc2ccc(Br)cc2Cl)CC1)(c1ccccc1)c1ccccc1	230554611	OICDUTGKWHHRJE-UHFFFAOYSA-N	587.074	6.912	50	50	KKGA	
COc1ccc(Br)cc1S(=O)(=O)N1CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1	230556086	MAKVRMGSPSIDPL-UHFFFAOYSA-N	588.640	5.187	50	50	KKGA	
CO[C@H]1O[C@H]2CC[C@@H](c3ccccc3)C[C@H]2[C@@H](SS[C@H]2[C@H]3C[C@@H](c4ccccc4)CC[C@H]3O[C@@H](OC)[C@H]2NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1	257346950	HBQZSSYTOYGXCL-RCHAODPHSA-N	793.064	8.613	50	50	KKGA	
O=C(COc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	3036645	PXLVMCHQTQGQLW-LQKURTRISA-N	503.352	5.351	50	50	KKGA	
C[C@@H](Oc1ccccc1Br)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4209270	CTXVYMRUSXDHFO-NXYZXBHKSA-N	501.764	5.239	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccccc4)cc3)cc2OC)cc1	4355049	KYZPEWMZWYEJOV-QNKGDIEWSA-N	538.600	6.046	50	50	KKGA	
COc1ccc(N2C3=C(C(=O)CCC3)[C@H](c3ccc4c(c3)OCO4)C(C#N)=C2n2cccc2)c([N+](=O)[O-])c1	12420095	ZGDQDFUWFVRYMZ-AREMUKBSSA-N	510.506	5.137	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)NC3CCCCC3)cc2)cc1	102295389	KYEXLENTJZPASJ-PPOKSSTKSA-N	584.673	5.236	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2cc(Br)c(O)c(Br)c2)c(Br)cc1OCc1ccc(F)cc1	150387016	DJXUWANXHNYDJK-YPXUMCKCSA-N	631.090	6.170	50	50	KKGA	
O=C(CCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	150574496	YXWBTTOJODCWMV-FQMUTUERSA-N	790.509	7.981	50	50	KKGA	
O=C(O)c1cccc2c1N[C@H](c1cccc(Br)c1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	245236951	XAXWAUYMIPGHTD-UYOMMXDPSA-N	559.869	7.094	50	50	KKGA	
O=C1CCc2ccc(OCCCCN3C(=O)CCc4ccc(OCCCCBr)cc43)cc2N1	1875303460	ZIKHWZPMEYXEPQ-UHFFFAOYSA-N	515.448	5.264	50	50	KKGA	
COc1ccccc1/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1	1742618	MLCYCXRGLRRZRZ-MZJWZYIUSA-N	512.422	5.492	50	50	KKGA	
CCc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(COc4ccc(C#N)cc4)c3)c3ccccc3n2)cc1	2090786	RKKKKMWINCFOTM-QLQYKETESA-N	540.623	6.687	50	50	KKGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	2532060	SWAIIPPKRYUXNL-KLPHOBTLSA-N	590.872	5.969	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	4326638	BXGPNZYQDZMEAR-ATZGPIRCSA-N	579.436	6.329	50	50	KKGA	
Nc1ccccc1N/C=C(\NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100472576	NFLCYBMFEKKBIZ-WGPBWIAQSA-O	514.589	5.904	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(SCc3ccc(C)cc3)s2)ccc1OCc1ccccc1	100852250	RIDZPXMRJCJOQY-RWPZCVJISA-N	550.731	5.969	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)[C@@H](Cl)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	252695330	YHFMMZUOMCRTSB-ASPWHWOPSA-N	521.295	10.208	50	50	KKGA	
O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532317	SCKIJBZWHZMBRC-IBBHUPRXSA-N	520.372	5.246	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1)c1ccc(Br)cc1	4230264	CIQABZUCPMQYKP-VTNSRFBWSA-N	614.279	6.909	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1OCc1ccc(Cl)cc1	4347216	ZLWMXVONJSIZTC-KCSSXMTESA-N	563.054	5.079	50	50	KKGA	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1c(C[C@H](Br)CBr)cc2c(C)cc(=O)oc2c1C	100703165	KHQDREDSZQHPLL-ROOHIHILSA-N	603.348	5.956	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	102295359	GEZYKQAVYNBBBQ-MUFRIFMGSA-N	591.443	5.071	50	50	KKGA	
Cc1nn(-c2ccccc2)c(Cl)c1[C@@H]1C(C#N)=C(N)N(c2ccccc2C(F)(F)F)C2=C1C(=O)CCC2	647949	DDCLNANMVKBINQ-QHCPKHFHSA-N	523.946	6.158	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1c(F)cccc1Cl	2357255	FXDCRPMVWSOSLE-KVSWJAHQSA-N	534.831	6.276	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2)cc1	4230006	GTBFSFRWPLJHMK-BNCIEJCJSA-N	552.627	6.191	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4259563	OVMVLGJCJQBRDW-DPNNOFEESA-N	585.016	5.217	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1	4283067	GDEWDEFAHRZYMF-VVEOGCPPSA-N	584.879	5.725	50	50	KKGA	
Cc1ccc(COc2ccc(-c3cc(C(=O)N/N=C/c4ccc(OCc5ccccc5)cc4)[nH]n3)cc2)cc1	9375161	SSBJWJXZQHQATE-FMFFXOCNSA-N	516.601	6.307	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2cccc(C)c2)ccc2ccccc12	102274728	OONXGXVZYJBAOG-QCFMCPCVSA-N	543.708	6.855	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	102295348	CJRMJGAGJJMCKD-NROKOJLYSA-N	556.501	5.775	50	50	KKGA	
Cc1ccc(C(=O)N/C(=C/SCC(=O)c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	106607060	HCOWLIIKELUDOE-LSWMGQQCSA-O	572.690	7.134	50	50	KKGA	
C(=C(/n1nnnc1-c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)\c1ccccc1	109327779	WMRDMEUKYSZBFP-FSRJSHLRSA-N	509.573	6.290	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/C(Br)=C/c1ccccc1	1823517	PCCROHJXGHHCSA-WRRPUPGBSA-N	518.440	5.564	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1	2531290	MAQYCWADPFEPKZ-QXUDOOCXSA-N	598.080	6.586	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	4283408	QPLRNBOMFJGQEN-BVDLXKEDSA-N	533.411	6.797	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1OC	4365830	XKCMMMYKPAUSJI-ATZGPIRCSA-N	623.887	6.682	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(n1cccc1)=C(C#N)[C@H]2c1cccc(F)c1	12402331	AWKRWGUWPSOMEJ-RUZDIDTESA-N	505.515	7.285	50	50	KKGA	
CNC(=O)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102311554	BYJOJJSPZNCXKK-KARKAFJISA-O	541.611	5.525	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)O[C@@H](c1ccc(S(C)(=O)=O)cc1)[C@H](CO)NC(=O)C(Cl)Cl	222507803	ROGLXKYZAOFGQO-AHWVRZQESA-N	594.642	6.437	50	50	KKGA	
CCSc1sc(CC)cc1[C@@H]1C(C#N)=C(N)N(c2ccc(Br)cc2)C2=C1C(=O)CCC2	2520987	WGEPJOQCQAUTLT-OAQYLSRUSA-N	514.514	6.490	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1cccc(Br)c1	2521795	CYMIHFFUQKSLCI-KKMKTNMSSA-N	565.207	5.073	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)cc1)c1ccc(Cl)cc1Cl	2543267	DJCGRPOOXDPPAG-FDAWAROLSA-N	535.383	6.147	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2553818	IZXLUPKMBOUMFZ-RPPGKUMJSA-N	522.182	5.748	50	50	KKGA	
COc1cc(/C=N/NC(=O)Cc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1Cl	2573348	CFYVHILTYOYJKC-OKCVXOCRSA-N	507.373	6.067	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	4229918	GEDSALXIOHWWIC-CIMVZPIYSA-N	549.396	6.268	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1	4261045	WDZYTQOASAQLOB-QLQYKETESA-N	615.517	7.569	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)cc1	4282272	GTSXANPTWXFHTI-HPNXWYHWSA-N	600.631	5.799	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc(Cl)c2)cc1OC	4302697	ZZWACWHHFCRVQT-LGJNPRDNSA-N	517.763	5.103	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCC)cc3)c(OC)c2)cc1	4335601	UWHYTVXJNFBQEH-TWKHWXDSSA-N	504.583	5.646	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(C)cc4)cc3)cc2OCC)cc1	4365736	OIJWKLNZNBHETM-FADJLKOXSA-N	566.654	6.745	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccc(Cl)cc4)cc3)n[nH]2)cc1	9375226	KDDUQOIHEFUXBE-UXHLAJHPSA-N	502.018	5.919	50	50	KKGA	
O=C(CCn1c2ccc(Cl)cc2c2cc(Cl)ccc21)NNC(=O)Nc1ccc(Cl)c(Cl)c1	19893597	XWTIKUBGTOZCBL-UHFFFAOYSA-N	510.208	6.651	50	50	KKGA	
COc1c(Br)cc(Br)cc1/C=N/NC(=O)COc1c(Br)cc(Br)cc1Br	150348074	HOFIGVZWBPNVTH-GEVRCRHISA-N	678.795	6.037	50	50	KKGA	
C=CC[C@@H]1C[C@H](O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](COCOCC[Si](C)(C)C)O2)O1	169834483	BBPHUJVDZFHZGN-AZHNITJBSA-N	741.247	9.281	50	50	KKGA	
c1ccc(P(c2ccccc2)c2cccc3c2OC24Oc5c(cccc5P(c5ccccc5)c5ccccc5)C[C@H]2CCC[C@@H]4C3)cc1	214977655	RXNGOILZLRYHEN-LLQYTKIHSA-N	660.734	7.886	50	50	KKGA	
COCO[C@H]1CC[C@]2(C)[C@H](C[C@@H]3C(C)(C)[C@H]4CC[C@@]3(O[Si](C)(C)C(C)(C)C)O[C@@H]2C4)[C@]1(O)O[Si](C)(C)C(C)(C)C	216517763	GNIFMHXPNCOAKO-PUGGBBSQSA-N	599.014	8.065	50	50	KKGA	
C[C@@H](c1ccccc1)n1cccc1C(=O)NCCSSCCNC(=O)c1cccn1[C@@H](C)c1ccccc1	1776004128	GROASBCHWFIZJP-ZEQRLZLVSA-N	546.762	6.049	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)[C@H]1c1ccco1	874788	PYSQJOKBOMKPQU-VWLOTQADSA-N	564.461	6.001	50	50	KKGA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2543190	OXZQENIPLUOOMP-IXORVSQSSA-N	501.764	5.239	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCCC)cc3)cc2)cc1	4282482	SIGCFOBLTRXBNT-QNKGDIEWSA-N	545.636	5.144	50	50	KKGA	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	4331080	WFDQHXHHKLSGQT-WOLHVBPDSA-N	502.310	5.038	50	50	KKGA	
O=C(N/N=C/c1cccc(Br)c1)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1	9360636	VUYIYWDAXZFKBX-MZJWZYIUSA-N	509.791	5.836	50	50	KKGA	
O=C(NN[C@@H](c1ccccc1)c1ccc(Cl)cc1)C(=O)NN[C@H](c1ccccc1)c1ccc(Cl)cc1	12375989	ZFDMFMBPUFDHAE-WMPKNSHKSA-N	519.432	5.114	50	50	KKGA	
CCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(Br)cc2)cc1	59596169	RQTUYKWVRSCWPN-RCCKNPSSSA-N	536.407	5.150	50	50	KKGA	
C[C@H](CCC(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	118917007	QFTUAKDRYLKMFZ-NYNUFNRXSA-N	614.625	5.628	50	50	KKGA	
C[C@@H](Sc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)NN=Cc1ccccc1OCc1cccc(Br)c1	245240622	QTRSCGRAIGSGSD-JOCHJYFZSA-N	676.040	7.505	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)ccc3F)n2-c2ccc(C)cc2)cc1	1824994	DFCNIMODHMLUAQ-CCVNUDIWSA-N	538.446	5.695	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Br)s3)n2-c2ccccc2)cc1	2342196	UWWPEZSQSSPKKG-ZMOGYAJESA-N	512.458	5.309	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1	4231369	KNWDAOMCBGTFOK-OCSSWDANSA-N	530.422	6.148	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231855	UWGUWBNAYQRHRI-FDAWAROLSA-N	590.082	6.339	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	4330509	CCAZTLNCVJLMQX-OJPXDDBDSA-N	517.379	5.739	50	50	KKGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1	4355355	XIBOYZRLFWZVSB-WCMJOSRZSA-N	550.036	5.443	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)ccc1OCc1ccccc1	100559109	DMVLMUXGCXTCBI-HNSNBQBZSA-N	584.101	6.418	50	50	KKGA	
CSc1nc(-c2ccccc2)n2c(nc3ccccc32)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101015564	DTSXQQJQKDPIKV-UHFFFAOYSA-N	552.663	6.891	50	50	KKGA	
O=C(N[C@@H](CSSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21	150339009	IRQYKZZFOSDZHP-ACHIHNKUSA-N	684.792	6.352	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CCCS)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170157382	CYGQPMMZQIQYKC-UHFFFAOYSA-N	891.644	8.677	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OC(=O)c1ccccc1Cl	2584851	CDSQDZGESQSJLS-VTNSRFBWSA-N	549.410	6.564	50	50	KKGA	
CC[C@@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1	4261063	WISPCEUPMRLATC-OLEKTWNESA-N	591.458	6.146	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@@H](C)Oc1ccc(OCc2ccccc2)cc1	4287185	CKDFNFWVQGIINP-ODIUUIGESA-N	587.470	6.473	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1	4296350	NPPOYUUNUUGZCD-YDJQKXNPSA-N	575.459	6.528	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cccc4ccccc34)cc2OCC)cc1	4335839	SZQZDYUKJJTGDM-UZWMFBFFSA-N	526.589	5.776	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1OC(=O)c1ccccc1	4527630	IPVPNZCWFBLEME-FCUXNWHZSA-N	692.769	6.473	50	50	KKGA	
CCOC(=O)c1c(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3C)c2C)sc2c1CCCC2	13784751	WKZXBTIHPGAZJH-XSFVSMFZSA-N	522.070	6.719	50	50	KKGA	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C(/C#N)c3nc(-c4ccc(Br)cc4)cs3)cc2)n1	107438098	YAYWCNDLSKUZLS-AQTBWJFISA-N	567.494	5.757	50	50	KKGA	
Cc1c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)ccc(Br)c1Cl	245227549	JBPMOWFLFUBGDW-JYRPSPSOSA-N	673.627	5.739	50	50	KKGA	
COc1ccccc1NCc1nnc(S[C@H](C)C(=O)NN=C(C)c2ccc(F)cc2)n1-c1ccccc1	245239327	HUPKJNNYKSULDO-LJQANCHMSA-N	518.618	5.048	50	50	KKGA	
CCc1cc(Br)ccc1NC(=O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	245242296	YSUAFJDLKNMOOC-IGQFXSRTSA-N	619.192	5.288	50	50	KKGA	
CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	253496134	KASDHRXLYQOAKZ-ZCYBTEGZSA-N	810.466	5.719	50	50	KKGA	biogenic,world
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cccc(OC(=O)c4ccc(Cl)cc4Cl)c3)cc2)cc1	2529620	YHIQOWFKXVHQQZ-KBVAKVRCSA-N	582.465	6.086	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)c1	2531640	JQXYZQSFIIXCQY-XICOUIIWSA-N	544.607	6.476	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)cc1	2543314	GRLVHPIOJUVSSN-PPOKSSTKSA-N	546.579	6.002	50	50	KKGA	
Cc1ccc(NC(=S)NNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(C(C)C)cc2)N3)cc1	2793914	ZMAOPZHXCRELPJ-TZIWHRDSSA-N	516.593	5.607	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)Nc1ccc(Br)cc1)=C(C#N)[C@@H]2c1ccc(Cl)cc1	2816324	FRCNZRTUFRDNML-QHCPKHFHSA-N	556.913	6.540	50	50	KKGA	
CC1(C)C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=NNC1(c1ccccc1)c1ccccc1	101013044	KYZYJKACKXSNFA-UHFFFAOYSA-N	511.629	6.867	50	50	KKGA	
N[C@@H](c1ccccc1P(c1ccccc1)c1ccccc1)[C@@H](N)c1ccccc1P(c1ccccc1)c1ccccc1	215867449	NCMOYEAJUWBUIH-UWXQCODUSA-N	580.652	5.903	50	50	KKGA	
CC(=NNC(=O)[C@@H](C)Sc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(C)cc1	252428028	OFCNCOXMVSMILA-HXUWFJFHSA-N	519.074	5.862	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2cc(C(C)C)ccc2C)ccc1OC(=O)c1ccc(Cl)cc1	2529577	VDWCEXBGHUNKSH-OKCVXOCRSA-N	509.002	5.919	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543977	FRWZKQNPFYXJFC-XOUCVQQTSA-N	535.811	6.182	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1	4231865	MJDQLMMPGDIKLF-STKMKYKTSA-N	585.682	5.958	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4259679	GMBDXJLRQJGMAU-DNLMRDPPSA-N	645.897	6.062	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(C(C)C)cc3)cc2OCC)cc1	4302729	AXAKXRVTEJLRFA-ZCTHSVRISA-N	518.610	5.746	50	50	KKGA	
CCOC(=O)c1cc(C(C)C)sc1NC(=O)/C(C#N)=C/c1cn(Cc2ccccc2C)c2ccccc12	20168619	WXHJWWSMMAZHRO-HYARGMPZSA-N	511.647	6.905	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc([N+](=O)[O-])cc1	100066477	QBNIPEPRVTUYAG-WGOQTCKBSA-N	551.426	5.238	50	50	KKGA	
C=CCSc1sc(-c2ccc(C)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100725684	OXRILWGEYHOGTI-UHFFFAOYSA-N	508.672	7.016	50	50	KKGA	
CC(C)(C)OC(=O)[C@H](CSSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21	150339227	IQCNHOFZFYLKLF-UWXQCODUSA-N	797.008	8.866	50	50	KKGA	in-vitro
CC(C=NNC(=O)[C@@H](NC(=O)c1ccccc1)c1nnc(O)c2ccccc12)=Cc1ccc(C(C)C)cc1	2049286389	NKPMPRDLDNFBDW-MHZLTWQESA-N	507.594	5.135	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1cccc(Cl)c1	2340380	MUHZLLMNDYAVEN-VULFUBBASA-N	526.847	5.593	50	50	KKGA	
C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532190	YSJHQEKKTWVPMQ-VBICMNQQSA-N	517.925	5.538	50	50	KKGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2565182	DNAQWJSCUNYRFN-UXHLAJHPSA-N	529.390	5.864	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Cl)cc2)cc1OC	2585037	MQTJBQUMQSPQEK-LGJNPRDNSA-N	517.763	5.103	50	50	KKGA	
O=C(COc1cccc(Br)c1)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4209773	NZCLAXXSECGPSS-UVHMKAGCSA-N	543.826	6.066	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccc(OCC)cc3)ccc3ccccc23)cc1	4283523	RCFVTNBAONSNLP-RUMWWMSVSA-N	510.590	6.401	50	50	KKGA	
COc1ccc(/C=C(/C#N)C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1cccc2cccnc12	20258624	ALUJSKIPWUJHRR-JLPGSUDCSA-N	523.589	5.105	50	50	KKGA	
CCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCC	100034367	GUBWMRCVCQFLOJ-UHFFFAOYSA-N	515.014	13.330	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1	102268067	BXDDFPPSGAVGEB-FMFFXOCNSA-N	566.614	5.014	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)COc1ccc2ccccc2c1	2532264	NJGRLXIMRQKXIS-MUFRIFMGSA-N	517.379	5.659	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4303239	PAVGUXJAALAQFC-YDJQKXNPSA-N	573.443	6.262	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4329560	PWDYNVDKVGILJW-HWDKICEFSA-N	536.209	5.893	50	50	KKGA	
COc1cc(Br)cc(Br)c1OCC(=O)N/N=C/c1ccc(Sc2ccc(/C=N/NC(=O)COc3c(Br)cc(Br)cc3OC)o2)o1	150352442	IWKVGJKVIIUAQN-QNIRRPGASA-N	894.187	7.149	50	50	KKGA	
CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)nnc1[C@H]1C[C@H]1c1ccc(Cl)cc1	150393616	BEXJTHPJOQKMIV-CBDTXRHOSA-N	655.018	6.815	50	50	KKGA	
C=C(C)[C@@H](O)C[C@@H]1CC[C@H](C)[C@@](C)(CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC(C)(C)C)C1=C	169832089	ZOHDORJKWHVAIA-CJDXDNLWSA-N	604.948	7.989	50	50	KKGA	
C1=CC[C@@H]([Si]23O[Si]4(C5CCCC5)O[Si]5(C6CCCC6)O[Si]6(C7CCCC7)O[Si](C7CCCC7)(O4)O[Si](C4CCCC4)(O[Si](C4CCCC4)(O6)O[Si](C4CCCC4)(O5)O2)O3)CC1	170155505	VHADFQZVTXSMFQ-PHRKTTJHSA-N	981.703	11.485	50	50	KKGA	
CC1(C)CC(NC(=O)[C@@]23CC[C@@](C(Br)Br)([C@H]2Br)C3(C)C)CC(C)(C)N1	229878415	ROTRKAINVNDRQV-ZUSMLRIVSA-N	543.182	5.098	50	50	KKGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ccc(Oc2ccc3ccccc3c2)cc1	239309560	HRYPILXPBHYOQT-PTROGCMSSA-N	541.239	5.914	50	50	KKGA	
COCO[C@H]1C(=O)[C@H](O)C[C@@H]([C@]2(OCc3ccccc3)CO[C@@H](c3ccccc3)O[C@@H]2CCO[Si](C)(C)C(C)(C)C)C=C2CC[C@H]1C2(C)C	1501069194	CYIHVNULJUKQHV-ADWATTOASA-N	694.982	7.770	50	50	KKGA	
Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C(\C#N)C(=O)Nc1cccc(C(F)(F)F)c1Cl	1875389574	TWWSRFAKYLEBEW-XYOKQWHBSA-N	533.259	7.071	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)c1	2531151	KVJFJBZFSLUFRQ-KKMKTNMSSA-N	549.208	5.372	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)cc1	2553571	XUFNINRGOBKMHX-OGLMXYFKSA-N	525.399	5.620	50	50	KKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1	4209426	AWZDFPPARVHQBB-FDAWAROLSA-N	538.449	6.473	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(-c4ccccc4)cc3)cc2OCC)cc1	4326855	DEOYWVPLMJFNCJ-PPOKSSTKSA-N	552.627	6.289	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CC(C)(C)C3)cc1CSc1ccccn1	8456100	FXQXFDOBVJFZOY-NDEPHWFRSA-N	602.116	6.885	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4ccc(Cl)cc4)cc3)sc2c1	102306796	WSZBZHJZMUCIHO-XODNFHPESA-N	529.401	5.965	50	50	KKGA	
COCO[C@H]1CC[C@]2(C)[C@H](C[C@H]3C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]([C@@H](OCOC)[C@@H]2OCOC)C3(C)C)C1=O	169833001	DLYUDWWANRDVEE-RFNPCLAZSA-N	570.840	5.911	50	50	KKGA	
COc1ccc(C(=O)[C@H](OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@H](Br)[C@H]5Br)[C@@H]4C3=O)cc2)c2ccccc2)cc1	239165213	NRVLLKFLXACDKU-YUIQMQFRSA-N	667.350	5.759	50	50	KKGA	
Cc1cc(C)cc(Pc2ccc3c(c2-c2c(Pc4cc(C)cc(C)c4)ccc4c2OCO4)OCO3)c1	1857523946	TYDVVZYKVCXORJ-UHFFFAOYSA-N	514.498	5.303	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4261292	KQFJZQIOCXNRLI-VTNSRFBWSA-N	619.859	5.663	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4283493	MGLUYRWXYATCJY-RPPGKUMJSA-N	522.182	5.504	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2)c1	4302548	FHLAOHMRCACACN-SBUWOATQSA-N	508.574	5.711	50	50	KKGA	
C/C(=N/NC(=O)CN1C(=O)N(c2ccc(Cl)cc2)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C)c1ccc([N+](=O)[O-])cc1	150413639	VTUUNZMWJDAKMH-ZKSZTDLPSA-N	628.473	5.712	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	169745828	ZFRWPAYPCFTQHK-HYGOWAQNSA-N	701.893	5.876	50	50	KKGA	
CCOC(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1ccc(Cl)cc1)N2	229984057	KNUBFFHFWORXOG-VBZRGDGWSA-N	543.472	7.464	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1	1765225	LHZYJFUWJOQPSJ-MZJWZYIUSA-N	556.873	5.601	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)ccc3F)n2-c2ccccc2)cc1	1765254	FMWSJUYNULINED-OKCVXOCRSA-N	566.500	6.376	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1cccc(Cl)c1	2519996	PXLZOMBISIQWDA-BIZUNTBRSA-N	506.993	6.536	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cccc(Cl)c2Cl)ccc1OC(=O)c1ccc(Cl)cc1	2521694	ZQDOBDMPIVJXHX-KKMKTNMSSA-N	507.757	5.404	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	4287090	AGJOXOVQWFHKBE-HNSNBQBZSA-N	545.035	6.426	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)cc1	4327556	PFZWBTRYGVVCCO-BIZUNTBRSA-N	531.008	6.420	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	4354525	RDQWOGNVUSSXJH-ZJBNTKRCSA-N	557.433	7.437	50	50	KKGA	
CC(/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1)=C\c1ccccc1	19826164	AKQIQWSAQZDFJQ-JTVFZYTOSA-N	502.043	6.194	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1OC	100611922	BZZSUZTUQSKDON-MUFRIFMGSA-N	556.475	5.891	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1C	102281053	WBJAZGVBXUCVKT-MDAYZVFASA-N	599.654	9.688	50	50	KKGA	
CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)N/N=C\c1ccco1	105484951	MKKBQGZFFXADBU-MGCJZSHXSA-N	559.410	5.007	50	50	KKGA	
c1ccc([P+](Cc2c3ccccc3c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c3ccccc23)(c2ccccc2)c2ccccc2)cc1	169712342	LUIBHIKXIRZLNS-UHFFFAOYSA-N	728.856	10.981	50	50	KKGA	
Cc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)[C@H](C(=O)c3cccs3)[C@@](O)(C(F)(F)F)N2)cc1Cl	225690800	SZXFHBOHYWVMBN-PPJWLVRDSA-N	626.509	6.907	50	50	KKGA	
O=[N+]([O-])c1cc2c(cc1CBr)c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1	261507105	FGULZLMVWDAETK-UHFFFAOYSA-N	577.276	7.442	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC[C@@H](Br)[C@@H](Br)CCCCCC	504588077	MPQPFPFIGLVSQR-LKOMEEOBSA-O	920.907	12.771	50	50	KKGA	
COC(=O)c1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)ccc32)cc1	1857798725	HVYIGBPSJMXBDD-QFIPXVFZSA-N	565.818	5.419	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1)C(=O)Nc1cccc(Cl)c1Cl	2521827	PEYOTZVHZJONFR-WKULSOCRSA-N	506.345	5.455	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)cc1	2531777	RQXTZIIISJCSKF-JEPNHJGPSA-N	545.595	5.491	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1OCc1ccccc1	2588346	YKTMPNPPUWZTDX-FMFFXOCNSA-N	563.683	6.073	50	50	KKGA	
COc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1	4210665	CGMBSKNWUMLREQ-CCVNUDIWSA-N	524.982	5.320	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1	4259356	SKGPWUWMYINGKP-QLUPSLMKSA-N	544.655	6.913	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccncc2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1	8386663	IKDIYKUXMUYGBW-VWLOTQADSA-N	560.477	5.551	50	50	KKGA	
COc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c(Br)cc1OCc1ccc(C(=O)O)cc1	59706526	MIBCBESNHBRJSQ-ZDLGFXPLSA-N	541.785	5.934	50	50	KKGA	
COc1cc(NC(=O)CSC2=C(C#N)[C@H](c3ccco3)C(C(=O)Nc3ccccc3OC)=C(C)N2)c(OC)cc1Cl	59735369	UBMZHZLITDWJOF-HHHXNRCGSA-N	595.077	5.665	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc2OCC)cc1	102285590	MOQDNWYOMJXFCF-XICOUIIWSA-N	587.072	7.090	50	50	KKGA	
Cc1cc(=O)oc2c(C)c(OC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)c(C[C@@H](Br)CBr)cc12	150577871	PBWZQTZTKXSZOZ-RSXGOPAZSA-N	671.382	6.554	50	50	KKGA	
COCCOCOCCCCCC1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](CO)C[C@H]1OCc1ccc(OC)cc1	169837392	WCMAKKKHZSFQKE-VAVYLYDRSA-N	552.825	6.109	50	50	KKGA	
COc1cc(OC)c([C@H]2C(C#N)=C(N)N(c3cc(C(F)(F)F)ccc3Cl)C3=C2C(=O)CC(C)(C)C3)c(OC)c1	667602	LYYVDDCCADAGIN-QHCPKHFHSA-N	561.988	6.325	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(C(=O)O)cc1	2327859	XRSNTJCGDYITFZ-UVHMKAGCSA-N	526.405	5.182	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1	2531134	GMHDRTHLNAOZFE-KKMKTNMSSA-N	565.207	5.073	50	50	KKGA	
Cc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1C	3117050	QSTXEDFHUBVAGL-UVHMKAGCSA-N	515.791	5.468	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3sc4ccccc4c3Cl)cc2OC)cc1	4260268	UGEPNGYADZVLAR-OCSSWDANSA-N	537.037	6.725	50	50	KKGA	
CCOC(=O)c1c(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3cccc(OCC)c3)c2C)sc2c1CCCC2	15012391	WNILFHKLQLGYAJ-QNGOZBTKSA-N	517.651	6.156	50	50	KKGA	
COc1ccc(/C=C(\C#N)C(=O)Nc2cccc3ccccc23)cc1COc1ccc(Br)cc1	20258589	OSFBWUNPXZBXAA-RCCKNPSSSA-N	513.391	6.736	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccc4ccccc4c3)n2-c2ccccc2)cc1OC	100611915	SLMBUBZMJSAFLY-AJBULDERSA-N	537.645	5.737	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccccc1[N+](=O)[O-])N2	229854036	INDBPULSIXDSCZ-ABNLYDASSA-N	523.998	6.744	50	50	KKGA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C	254615188	YNWYOSBEGUAVTN-GCXIURDESA-N	525.524	5.719	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](Br)[C@H](Br)CC[C@]4(C)[C@@H]3CC[C@@]12C	257349196	MJONUVUVBROXRW-DFXHCFOBSA-N	530.473	9.245	50	50	KKGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)c1	2520384	KTUQGBSCSDLBIH-KCSSXMTESA-N	554.990	5.209	50	50	KKGA	
O=C(NNC(=S)Nc1cc(Cl)ccc1Cl)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)F	2793253	AQWMWCRZTPWZEC-DOTOQJQBSA-N	511.385	5.184	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1	4229779	UMJQCFWOAGJMJP-OCSSWDANSA-N	537.037	6.725	50	50	KKGA	
CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4261077	JEIDRMNKOMJXLH-WSHOCQNKSA-N	581.466	7.282	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1	4287618	TYUKWCIORXHUQR-ZSNJKBEMSA-N	615.469	7.309	50	50	KKGA	
N#CC1=C(N)N(c2nnc(SCc3ccccc3Cl)s2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1	12375582	FQEARZWSNZKDQW-HXUWFJFHSA-N	507.044	5.184	50	50	KKGA	
O=P(c1ccccc1)(c1ccccc1)c1cccc2cccc(P(=O)(c3ccccc3)c3ccccc3)c12	169656921	XNKIEKXYLNHGBX-UHFFFAOYSA-N	528.528	6.119	50	50	KKGA	
CCCCOCCOc1cc2cc(OCCOCCCC)c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169717063	KLFALRYBLUFLKG-UHFFFAOYSA-N	911.116	12.219	50	50	KKGA	
C=C1[C@@H](OCOC)CC[C@]2(C)[C@@H]1C[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(C)[C@@H]([C@H]3OC(C)(C)O[C@@H]32)C1(C)C	169833083	SSYNCNCDWLBZEK-MTDHGNBGSA-N	534.854	7.830	50	50	KKGA	
C=C[C@@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1	169837385	DHCGANINLGPGFK-VHFKIGOXSA-N	606.876	8.359	50	50	KKGA	
COc1ccc(C(OC[C@H]2O[C@@H](N3C=C[C@@H](NC(=O)c4ccccc4)N(C)C3=O)[C@H](OC)[C@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	197366646	LCLFYBGFFZSQOB-WLCZEZROSA-N	794.034	7.780	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Br)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	1772492772	JWEOPRVXJUYGSP-RWYOEKBSSA-N	549.678	9.359	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)cc3Cl)n2-c2ccc(C)cc2)cc1	1801802	SUCDEIRGEXBKDI-CCVNUDIWSA-N	510.450	6.100	50	50	KKGA	
CCCCOc1ccc(Br)cc1/C=N/NC(=O)c1cc(Br)ccc1OCc1ccccc1	2506240	FVPCGIMJTUSWBJ-LQKURTRISA-N	560.286	6.733	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1)c1cccs1	4230307	OYWUIJVQVPKPJR-MUFRIFMGSA-N	541.412	6.208	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	102280557	ZGEVDEJTMFHLBZ-JJNGWGCYSA-N	527.193	9.631	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	102283512	BBRYBYWUQUIZKZ-KVQDIILNSA-N	575.621	9.924	50	50	KKGA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](Cl)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	118918084	FOKBFEZNNMIQGR-VNDOOHGZSA-N	505.227	9.491	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)CS/C(NC(=O)c1ccccc1)=C(\C#N)[C@H](CC(=O)c1ccccc1)c1ccccc1Cl	150373027	MNOMODRZGFJBJV-USBPOQAUSA-N	628.581	8.196	50	50	KKGA	
Cc1cc(C)c([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)c1Cc1c(C)cc(C)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1C	150408046	OHXXXMUZDDXCOC-JXLNJXQWSA-N	684.881	8.030	50	50	KKGA	
C=CCC[C@H](C(=O)C1([C@@H](C)CCOc2ccc(OC)cc2)SCCCS1)[C@H]1[C@H](C(=O)OC)C(=O)C[C@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169837422	OWIORPHXHYLOIL-YOPHZJLXSA-N	817.199	8.779	50	50	KKGA	
CCCC[Sn](CCCC)(CCCC)[C@H]1O[C@H](CI)[C@H](CC)[C@@H](CC)O1	216283826	IQUDTSMKMAHYIZ-WXXJVLSNSA-N	573.188	7.356	50	50	KKGA	
CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2cc(Br)ccc2OC(F)(F)F)CC1	230533609	PPCJLYPTRAFNBD-UHFFFAOYSA-N	518.468	5.523	50	50	KKGA	
COCO[C@H]1[C@@H](O)[C@@H](C)[C@@H]([C@@](COCc2ccc(OC)cc2)(OCc2ccccc2)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCc2ccc(OC)cc2)[C@H](Sc2ccccc2)C=C2CC[C@H]1C2(C)C	1501069201	GINMBNMYPBPAPO-SMFZALIBSA-N	955.384	12.313	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(Br)cc2)N1	1900731	JUXPCBHLXXQQQM-RUZDIDTESA-N	564.530	6.770	50	50	KKGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	2544201	DWGTUQVVADLRPT-ATZGPIRCSA-N	590.419	5.829	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2ccc(C(C)C)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209629	BPDYNQIGLDEWIZ-FJEPWZHXSA-N	537.037	6.435	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2OC)cc1	4258980	XJRJZFDCPHJKKH-ZTLXJKOPSA-N	525.001	5.664	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1	4261055	NMMRLPKLYNROPQ-DCUOKNQTSA-N	567.001	5.300	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2Br)cc1	4354297	DNTSJXDCLKABKS-JFLMPSFJSA-N	560.242	5.984	50	50	KKGA	
CCCCCC[C@H](I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100033226	GVWXUPPPAHSALU-QMMMGPOBSA-N	558.160	7.889	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OCc2ccc(C)cc2)cc1	102280800	SODJYWKMTZQLQK-GZZLJNBRSA-N	507.719	6.841	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCCC)cc2)c(OC)c1	102288370	LKJNQAYOWFDNOR-BIXQXLNPSA-N	608.864	9.805	50	50	KKGA	
O=C(Nc1ccccc1)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102311536	YGJQKOXNGFPYPF-DTTHWBISSA-O	603.682	7.418	50	50	KKGA	
O=P(OC[C@@H](Br)CBr)(OC[C@@H](Br)CBr)OC[C@@H](Br)CBr	163775041	PQYJRMFWJJONBO-CIUDSAMLSA-N	697.613	5.620	50	50	KKGA	in-vitro
CC1(C)C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=NN(C(C)(C)C(C)(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1(c1ccccc1)c1ccccc1	169714916	PPOPGTXHSMZURA-UHFFFAOYSA-N	857.075	12.131	50	50	KKGA	
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccccc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21	229917928	JRTFKKBQPBWHEV-VUGKQVTMSA-N	575.517	8.518	50	50	KKGA	
O=C(NNc1nc2ccc(Br)cc2s1)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1	1875353478	UQKMLUQCFJUPJX-UHFFFAOYSA-N	524.322	6.414	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)n2-c2ccc(C)cc2)cc1	1818030	JKBXRXNACMSOMK-CCVNUDIWSA-N	526.449	5.801	50	50	KKGA	
C[C@H](c1ccccc1)N(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1	2559891	ZVNAHLJBPYKGBV-WJOKGBTCSA-N	545.647	7.315	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	4282688	MKXTVYPGQPXLBH-HKWHQKBISA-N	518.588	7.143	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1Cl	4354803	WPZXZOUEGKAIRV-CSBVJMGMSA-N	521.784	5.792	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(-c3ccccc3)cc2)N1	59706094	WRKNLUDFHCWWSP-WJOKGBTCSA-N	561.732	7.674	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	102295265	CVVPFCSGSOUCIP-UZWMFBFFSA-N	544.092	6.055	50	50	KKGA	
O=C(COc1ccc(Cl)cc1Br)N/N=C/c1ccc(/C=N/NC(=O)COc2ccc(Cl)cc2Br)cc1	150351969	YOTJLOYZPMKSCE-UYKANAEJSA-N	657.146	5.577	50	50	KKGA	
O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21)N1CCCC1	245231723	JKDIDVNIQNANCB-RWDMXNMGSA-N	612.977	7.632	50	50	KKGA	
CC(=NNC(=O)CSc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)c1ccc(Br)cc1	245240879	USZHISJMWQZZGR-UHFFFAOYSA-N	585.531	6.428	50	50	KKGA	
CCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CCCCCCCC)CC[C@@H]4[C@@H]3C[C@H](Br)[C@]2(Br)C1	253506969	ZKUCDSCKSARUCE-FPLJZDDASA-N	826.968	15.850	50	50	KKGA	
CC(C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C[C@@]2(C)C=C[C@H]1C[C@]2(O)/C=C/[C@H](C)COCc1ccccc1	257358252	SKVIFVQYJRCLER-IKYYURIFSA-N	554.932	9.193	50	50	KKGA	
COc1c(C)cc(P(C2=C([C@@H](C)P(C(C)(C)C)C(C)(C)C)CCC2)c2cc(C)c(OC)c(C)c2)cc1C	1857524010	GXANKDKTIODCED-RUZDIDTESA-N	540.709	9.276	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)cc1	4261125	LQDDTMDDROCAMK-XICOUIIWSA-N	570.605	5.709	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1	4261240	NTLACOUNRSFNOY-FJEPWZHXSA-N	596.275	6.422	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc1	4282501	KGMDFJPTTNBXIZ-ATZGPIRCSA-N	678.337	6.080	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)sc2c1CC[C@@H](C)C2	4335803	MCEUGHRLIYQTTL-RRFMBALQSA-N	618.111	6.164	50	50	KKGA	
CC(CP(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1	6845394	BARUNXKDFNLHEV-UHFFFAOYSA-N	624.685	8.391	50	50	KKGA	
COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1	16195566	XCIGCKRWMVLOQA-YVLHZVERSA-N	505.328	5.885	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)cc1	102289985	KVYQWQLYKQFYGV-WGPBWIAQSA-N	508.703	7.846	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1	102294631	WAEBNRVACLWQQM-STKMKYKTSA-N	531.701	6.035	50	50	KKGA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI	150340403	HVWXRMINOYZYCK-UHFFFAOYSA-N	674.026	8.092	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2Br)cc(OC)c1OC	150351373	SHDLZMRLVGHZLQ-VPUKRXIYSA-N	746.159	5.656	50	50	KKGA	
Cc1ccc(P(c2ccc(C)cc2)c2ccccc2CN(Cc2ccccc2P(c2ccc(C)cc2)c2ccc(C)cc2)[C@@H]2CCCC[C@H]2N)cc1	169677058	NREBRZNMKPGZHZ-AWSIMMLFSA-N	718.906	8.709	50	50	KKGA	
C[C@H]1CCC[C@](C#N)(O[Si](C)(C)C)[C@]1(C)CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C	169832125	CZKRTCPUWKMXPY-OOISPWSZSA-N	622.011	7.994	50	50	KKGA	
COCO[C@H]1C(=O)[C@H](O)C[C@@H]([C@]2(OCc3ccccc3)CO[C@@H](c3ccccc3)O[C@@H]2CCO[Si](C)(C)C(C)(C)C)/C=C2\CC[C@H]1C2(C)C	169835141	CYIHVNULJUKQHV-LXUYLBLHSA-N	694.982	7.770	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc32)ccc1OCc1ccccc1	1775976757	UJQLTIGODIHQQL-SSEXGKCCSA-N	572.614	5.789	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)ccc1OCc1ccccc1	1775977608	ZUXNAYVRLXNNCK-PMERELPUSA-N	518.569	6.102	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(Cl)cccc3Cl)n2-c2ccc(OC)cc2)cc1	2348178	JCXCWEIADJUHSU-CCVNUDIWSA-N	542.448	5.501	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3cc(Br)ccc3OC(=O)c3cccc(C)c3)cc2)cc1	2543329	JBCVGOXUMGFVON-KCSSXMTESA-N	557.444	6.628	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(Cl)cc3Cl)cc2OC)cc1	4261052	ATBSRBOCYRSWKA-OKCVXOCRSA-N	545.419	5.929	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(S)N[C@@](O)(c3ccccc3)[C@@H]2[n+]2cccc3cc(Cl)ccc32)cc1	33661431	HXWFBNJBHHUSOH-STROYTFGSA-O	501.031	5.228	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1)c1cccc([N+](=O)[O-])c1	100480790	ZPDSPGJVVWYCLK-RPPGKUMJSA-N	514.346	6.099	50	50	KKGA	
CCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC	169746816	AVYKQOAMZCAHRG-UHFFFAOYSA-N	510.363	6.164	50	50	KKGA	in-vitro
CCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC)cc4)ccc32)cc1OC	1775977578	VODDXBINBWJWBQ-HHHXNRCGSA-N	500.551	5.320	50	50	KKGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)ccc2[C@@H]1c1c(F)cccc1Cl	1857799621	OTWUHRKFZZIBMC-FQEVSTJZSA-N	560.217	6.425	50	50	KKGA	
Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)s2)cc1	2358425	QGSKEEWOTOMWBN-JFLMPSFJSA-N	520.705	5.960	50	50	KKGA	
COc1ccc(Br)cc1C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2506313	QHUWDHUDNHSTQW-DHRITJCHSA-N	532.188	5.203	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)sc2c1CC[C@@H](C)C2	4282619	PBLBQRJXGYWQJO-IDWNRNCESA-N	624.140	6.226	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4335760	GBZGYUAZACGVJQ-KQZHBISXSA-N	558.590	6.196	50	50	KKGA	
O=C(CCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	4527695	ORMBBWIBWUNYKI-UHQZYLKYSA-N	645.499	6.203	50	50	KKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@@H](C)[C@@H]2C=CC=C2P(c2ccccc2)c2ccccc2)c1	146027262	UKOLUTHLRTVMCA-DODOAAEWSA-N	518.621	7.944	50	50	KKGA	
CCOC(=O)C1=C(C)NC(SCCCCSC2=C(C#N)[C@H](C3CCCCC3)C(C(=O)OCC)=C(C)N2)=C(C#N)[C@@H]1C1CCCCC1	150463067	FLALWCDXSHBDJC-ACHIHNKUSA-N	666.954	7.977	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	150662598	UJSLEFWOUZDHBC-KBVAKVRCSA-N	626.916	6.195	50	50	KKGA	
Cc1cc(Br)c(Cl)cc1NC(=O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239247994	XVCLCVIGELIOOK-ZLWAIGGYSA-N	639.610	5.688	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)c1ccc(OCc2ccccc2)cc1	2532247	FBVPGJRDQFYHTC-FDAWAROLSA-N	543.417	6.320	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)cc2)cc1	4259640	DEQBJNAIBWKSAA-QXUDOOCXSA-N	593.463	6.936	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	102294784	VQCSPPYVHOVEPV-FMFFXOCNSA-N	570.155	7.261	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Cc3ccccc3)C(=O)N/N=C/c3ccc(OC(=O)c4cccc(C)c4)c([N+](=O)[O-])c3)cc2[N+](=O)[O-])c1	150350631	SJZVIUVWXLYAAZ-WAJJMWJGSA-N	756.728	6.018	50	50	KKGA	
BrC[C@H](Br)COc1c(Br)c(Br)c(Br)c(Br)c1Br	150627920	JHEUBGXRQQQKCW-VKHMYHEASA-N	688.466	7.036	50	50	KKGA	
CC(C)(C)[Si](OC[C@H](OCc1ccccc1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1)(c1ccccc1)c1ccccc1	169834231	NHIWHQRIIRMIGM-CRKOEVGVSA-N	779.182	9.310	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1cccc3ccccc13)N2	229946573	HATBGVIBXSBWJO-VLYBHXKQSA-N	529.061	7.989	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1cccc3ccccc13)N2	229946586	HATBGVIBXSBWJO-CUGMZXEJSA-N	529.061	7.989	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1cccc(Br)c1	1901316	SLPIARLQVBHBPN-VULFUBBASA-N	571.298	5.702	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cc(Cl)ccc3Cl)cc2OCC)cc1	4354094	CFOKPFUMBCRGGI-OKCVXOCRSA-N	558.418	5.489	50	50	KKGA	
COc1cc(/C=N/NC(=O)CC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)ccc1OC(=O)c1ccc(Cl)cc1	4527606	NCZHAXPVCXJDLX-AKNMSSKMSA-N	677.497	5.440	50	50	KKGA	
Cc1ccc(C(=O)N/C(=C/Sc2ccccn2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	104205432	MIXYZRPGYOEXFL-GDWJVWIDSA-O	531.641	6.705	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](C)Br)CC[C@]4(C)[C@H]3CC[C@]12C	253499180	CZPMLPQARRFNQN-FKFQZDJYSA-N	537.692	9.728	50	50	KKGA	biogenic
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1	4259065	ZQCZMZCIDWBNOR-KCSSXMTESA-N	599.441	5.318	50	50	KKGA	
Cc1ccc2cc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)c(Cl)nc2c1	4259672	SVSPMNLVAZGMHI-IPPBACCNSA-N	520.376	5.191	50	50	KKGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4260972	UUXQYGCOUNJQQR-ODLCKDDHSA-N	608.286	6.513	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)cc1	4335725	OQCZFGBGISTSOH-UZWMFBFFSA-N	517.589	5.570	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)cc1	102280641	JSFGCGYCIABPBP-PPOKSSTKSA-N	616.597	6.944	50	50	KKGA	
COc1cccc(Pc2cc(C(C)C)c(N(C)C)c(C(C)C)c2)c1-c1c(OC)cccc1Pc1cc(C(C)C)c(N(C)C)c(C(C)C)c1	197021321	AVIOPXBQGBLVMC-UHFFFAOYSA-N	684.886	9.255	50	50	KKGA	
CCOC(=O)c1c(NC(=O)CCCl)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@@H]1C2	229825737	LYQYBPJEQKARMN-NGXOIDRJSA-N	502.076	6.071	50	50	KKGA	biogenic
CC1(C)O[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)CN1C(=O)CI	1772491725	AHMCITDLGPUKFA-ZDJVESKFSA-N	525.471	5.287	50	50	KKGA	
CCC[C@H](Br)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	1772492831	HNLMHAUNUCSDSQ-RWYOEKBSSA-N	549.678	9.503	50	50	KKGA	
COc1cc(OC)c(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c(OC)c1	1826104	SXLIRZJNELNFFJ-IPPBACCNSA-N	572.474	5.509	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1c(O)ccc2ccccc12	2327367	GZFMSPYCSOQENH-MUFRIFMGSA-N	514.010	5.689	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1	2530621	CYCNHWSREOSUPG-XICOUIIWSA-N	544.607	6.476	50	50	KKGA	
O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	2542554	VPGXLVMVRMRSBI-RDRPBHBLSA-N	520.010	5.484	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	4330311	JPLYSSMMMPVQHQ-ZKJHFGPLSA-N	536.209	5.893	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC	4527878	YPXYDGJZUINXGC-LPHFKDDMSA-N	610.347	5.560	50	50	KKGA	
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(CCCc6ccc(N(CCCl)CCCl)cc6)nc5c4)nc3c2)CC1	5742272	PZEAMYHHAKUANN-UHFFFAOYSA-N	590.603	6.317	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)c4cccc([N+](=O)[O-])c4)cc3)sc2c1	25584102	JTBLQZJZWAXYQR-LGJNPRDNSA-N	509.927	5.455	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1	25584342	MRQRKSXOZIPMEZ-STBIYBPSSA-N	507.011	6.717	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1OCc1ccccc1	51075639	HZDCDXIGXDMIKR-DPNNOFEESA-N	571.102	6.568	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)/C(=C\c2ccc(N(CC)CC)cc2)NC(=O)c2ccccc2Cl)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	150403727	OWFUHWWXSBVGAR-GTCMCCAUSA-N	701.136	7.115	50	50	KKGA	
O=C(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	242688357	VOAMXAGBQIGIEI-HUIMXUKNSA-N	996.120	10.868	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1OC	2531559	OBDWKLGOPGBAKK-AYLNWMBDSA-N	561.816	5.257	50	50	KKGA	
CSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2ccc(Br)cc2C)C2=C1C(=O)CCC2	2542323	LFGCXYMVXHZWSI-HXUWFJFHSA-N	500.487	6.154	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@@H](C)C2	4229955	YJLUPRXESGMGJV-IDWNRNCESA-N	624.140	6.226	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1	4327022	VTAASXYVWPASMY-JNIZBEHLSA-N	557.444	6.561	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/c1cccc2ccccc12	4528030	OTDYOFKFYNAJOF-MUFRIFMGSA-N	643.266	6.697	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(C)cc2)ccc1OCc1ccccc1	51075667	UAPQGMWYXPCEPF-HNSNBQBZSA-N	550.684	6.223	50	50	KKGA	
CC(=O)Oc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1	100612899	PMHRUMGXQWDPMC-AJBULDERSA-N	541.677	5.790	50	50	KKGA	
c1ccc(CS[C@@H]2N=C(c3ccccc3)N[C@H]2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	101015675	MPUQBJANAGBWJQ-HEVIKAOCSA-N	529.669	6.616	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1C	102281207	HOLZQYVBVHAZNA-IWBSIUBASA-N	571.600	8.908	50	50	KKGA	
CC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	118915816	AQAQAHBRFACMDO-UBKJERTOSA-N	619.674	6.541	50	50	KKGA	
O=C(N/N=C\c1ccccc1OC(=O)c1ccc(Cl)cc1)c1ccc(/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1	150353572	CZADEPHILIMOLO-QNQCZGKLSA-N	636.491	7.946	50	50	KKGA	
c1ccc(P(Nc2ccc3ccccc3c2-c2c(NP(c3ccccc3)c3ccccc3)ccc3ccccc23)c2ccccc2)cc1	169640062	NRWZSRQDRSYPNW-UHFFFAOYSA-N	652.718	10.580	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)[C@@H](Br)C(=O)[C@H]1[C@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12	257348874	JORIUVUQFBFOKU-NNBLNORSSA-N	523.596	7.592	50	50	KKGA	
CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OCc4c(F)cccc4Cl)cc2)C(C#N)=C(N)O3)cc1	8846379	KVVOFBZOTPSCHO-XMMPIXPASA-N	516.960	6.065	50	50	KKGA	
O=C(/C=C/c1ccccc1)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101132057	CEYMHCQYNJYOOO-QURGRASLSA-O	503.389	6.414	50	50	KKGA	
CC(C)[C@@H](C)[C@H](Br)[C@H](Br)[C@@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257349378	NTJWQDRCALCUGV-OUAULUJJSA-N	554.451	8.510	50	50	KKGA	
C=CCOc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	2080811	VZGGTLOQQRQFTJ-DEOSSOPVSA-N	504.428	5.955	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c(OC)c1	2339380	IABBKADUEGZEOI-RWPZCVJISA-N	522.030	5.156	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)COc2cccc(Cl)c2Cl)cc1	2531382	VXKAYCIYBRROCE-FJEPWZHXSA-N	507.373	6.203	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2553386	LTBLZLCTAPIORR-ZCTHSVRISA-N	578.046	5.523	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4327272	ZNSRCMNZMWKGEQ-LYIFJOSZSA-N	546.363	5.437	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCC)cc3)c(OCC)c2)cc1	4354974	GUBLFKRHFJSPNX-RUMWWMSVSA-N	548.636	5.801	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCCC)cc2)c(OC)c1	102288690	NHDASPUJHMXBOR-FDEZRRJOSA-N	580.810	9.025	50	50	KKGA	
O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccccc1I	150353374	GAVRWTZRUUUWFZ-GESPGMLMSA-N	894.772	7.852	50	50	KKGA	
N#CC1=C(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)C2(CCCCC2)Cc2ccccc2-3)c2ccccc2CC12CCCC2	150404830	UGGHQVCLKNYVLR-UHFFFAOYSA-N	638.837	7.917	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1	2521766	IDSZTXSPOUCDFS-VJZBGCAWSA-N	561.219	5.464	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccccc2OC)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521778	FFRILACLBNHECZ-CCVNUDIWSA-N	517.365	5.149	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)c1ccc(OCc2ccccc2)cc1	2543959	URRLEIXZIIWFFI-KBVAKVRCSA-N	563.835	6.665	50	50	KKGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Br)cc2)c1	2553140	RLBCBNWOVATSIL-DHRITJCHSA-N	516.189	5.503	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1	4302587	JTOSCCYTJRWPMD-RWUXAASISA-N	537.399	6.292	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc2OC)cc1	4365832	TYNXAXXGOSQDNP-HNSNBQBZSA-N	559.018	6.309	50	50	KKGA	
COC(=O)c1c(NC(=S)NNC(=O)COc2cccc3ccccc23)sc(C)c1-c1ccccc1	20294085	XAJCAWBGIXHHDE-UHFFFAOYSA-N	505.621	5.060	50	50	KKGA	
Cc1ccc(C2=NN(c3ccc(/C=N/NC(=O)c4ccccc4[N+](=O)[O-])cc3)[C@H](c3ccc(Cl)cc3)C2)cc1	100136053	XSQSMPFLAWOBLI-WFWSRXIXSA-N	538.007	6.676	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C)c(Br)cc3C(C)C)cc2)cc1	102293767	HVURVSUBVXDWJQ-KBVAKVRCSA-N	567.480	6.418	50	50	KKGA	
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	102309588	NBJRIGDHQZRYSF-LAVOGLJOSA-N	585.081	7.271	50	50	KKGA	
C=C[C@@]12CC[C@@H]([C@@H](OCc3ccc(OC)cc3)[C@@]1(/C=C\C(=C)CCO[Si](CC)(CC)CC)OC)C2(C)C	169835636	MZYZFZQJJWLHQU-VRSIVHHSSA-N	526.834	8.112	50	50	KKGA	
COc1ccc(Br)cc1/C=N/NC(=O)c1cc(Br)ccc1OCc1ccccc1	2388529	ORSNRXFHUUWNMT-DHRITJCHSA-N	518.205	5.563	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)sc2c1CC[C@H](C)C2	2529619	BYLPPSBICVROPD-ZTCTXGLISA-N	554.068	5.371	50	50	KKGA	
CCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1	2543861	CEMGDGACBLYTEQ-JVWAILMASA-N	511.372	5.230	50	50	KKGA	
N#CC(C#N)=C1c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2-c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc21	2581652	KXZVBTVFGGOTRC-UHFFFAOYSA-N	574.590	5.396	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4259215	PPIFUNKGBZMZQW-PPOKSSTKSA-N	528.612	6.447	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1	4327554	SGLRQIPNWMEMKR-STBIYBPSSA-N	539.426	5.685	50	50	KKGA	
COc1cc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)ccc1O	13893338	SKKIPOYXASHJRM-OGLMXYFKSA-N	522.030	5.243	50	50	KKGA	
N#CC1=C(N)N(c2sc3c(c2C#N)C2CCN3CC2)C2=C(C(=O)CCC2)[C@H]1c1ccc(C(F)(F)F)cc1	14944683	RVWBUQXHNXEMLO-NRFANRHFSA-N	521.568	5.641	50	50	KKGA	
COc1cc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1OC(=O)c1cccc(Br)c1	150352829	QXOFXRGKGPHCMQ-TUVKRCEJSA-N	642.462	5.327	50	50	KKGA	
O=C(c1ccccc1)N1c2ccccc2N2C(=O)[C@H](Cl)[C@@]2(c2ccccc2)C[C@H]1c1cccc(Cl)c1	252516800	WZLIMKCYPNOKBK-VWYPKUQYSA-N	513.424	6.981	50	50	KKGA	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=NNC(=O)c5ccncc5)CC[C@@]43C)[C@H]1CCC2=NNC(=O)c1ccncc1	253533493	LTANJFVUAIWDNA-JGTPEJQDSA-N	526.685	5.391	50	50	KKGA	biogenic
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)n2-c2ccccc2)cc1	2366403	AIAJRIQXBNVGPL-VULFUBBASA-N	506.975	5.047	50	50	KKGA	
O=C(N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1)c1ccccc1I	4210935	FQZWVLPHOBWUQL-LGJNPRDNSA-N	560.800	6.142	50	50	KKGA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4258601	DPGBDKRNWKXRPR-BQHISDPVSA-N	566.661	7.189	50	50	KKGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)c1ccc(Cl)cc1	4283392	OEAFLMGTVBSEER-MHDJOFBISA-N	648.724	7.563	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1cccc2ccccc12	4531167	VJSBQAIYIMMKID-NDZAJKAJSA-N	556.489	6.483	50	50	KKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(C)cc1)c1ccc(-c2ccccc2)cc1	5350485	KBHXGRXYETYGED-GZZLJNBRSA-N	504.659	6.693	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)cc1Br	13239305	VSELXPXRZRQJKK-VULFUBBASA-N	509.429	5.098	50	50	KKGA	
O=C(N/C(=C\c1ccc(F)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	100039460	JWYYZJIIACMINO-WGPBWIAQSA-O	502.549	6.548	50	50	KKGA	
CCS/C(Cl)=C(/NC(=O)c1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102311472	CSQGGZVTSJPWLD-OHYPFYFLSA-O	537.472	7.182	50	50	KKGA	
COc1cc([N+](=O)[O-])ccc1N/C=C(\C#N)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1	105749678	IKZVZBDVPQLZSR-JLHYYAGUSA-N	525.340	5.572	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)OCC#CC(C)(C)OOC(c1ccccc1)(c1ccccc1)c1ccccc1	139526434	XRVNXBJXSICXNJ-UHFFFAOYSA-N	638.933	11.513	50	50	KKGA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@]4(Br)C[C@@H](OC(=O)C[C@@H](C)CC)CC[C@]4(C)[C@@H]3CC[C@]12C	253506494	VKBCMZKYIQGGGT-GNIDPLOLSA-N	644.617	10.635	50	50	KKGA	
N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1	826657702	KNQGQQHLDZEZHY-DEDYPNTBSA-N	523.549	6.406	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Cl)cc1)C(=O)N/N=C/c1ccccc1OCc1ccc(Cl)cc1	2325809586	MHANODIGZYELNL-WMFSDKRHSA-N	575.452	5.752	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCc1ccc(C)cc1	1144959	LBPDQHKFOHLXRE-HSZRJFAPSA-N	556.400	5.392	50	50	KKGA	
COc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3)=C2C#N)cc1OCc1ccccc1	1265989	ZAISNWIRVPLYFD-JOCHJYFZSA-N	578.488	5.747	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cccc4ccccc34)nnc2-c2ccc(Cl)cc2)cc1	2226890	FLSLANGEJKLWAJ-OCSSWDANSA-N	512.038	6.292	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc3ccccc3c2)cc1	2543953	ARCQCWONAFWBPS-MUFRIFMGSA-N	533.378	5.359	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2ccc(Br)cc2)cc1	2552672	SGXLDZWKENZCMK-STBIYBPSSA-N	517.379	5.984	50	50	KKGA	
CCOc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1	2553396	JEOQVPNQSXPPQX-FJEPWZHXSA-N	536.009	5.053	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(Cl)cc2)cc1	4261282	BVYZXZHCLOMUOC-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)sc2c1CC[C@H](C)C2	4303226	KRWADVVKWJSSNF-VJRJAFJRSA-N	602.496	5.664	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2cc(C(C)C)ccc2C)cc1	4327424	FWOPVRPTTISJDP-KBVAKVRCSA-N	567.480	6.418	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1	4335702	BHRIQNDIBXSDIU-KPGMTVGESA-N	612.263	6.958	50	50	KKGA	
C=CCOc1ccc(C(=O)N/N=C/c2c(OCc3cccc(Br)c3)ccc3ccccc23)cc1	22339043	VNRCWCLYRIOMRD-UXHLAJHPSA-N	515.407	6.510	50	50	KKGA	
CCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCC)cc1	102275678	BEEFAANOZNVJFT-TURZUDJPSA-N	517.464	6.658	50	50	KKGA	
CC(C)(C)OC(=O)[C@H](CSSC[C@H](NC(=O)OC[C@@H]1c2ccccc2[C@@H]2CCC[C@@H]12)C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21	169747658	QGWOYZLGEIXRTK-PWDRZWSRSA-N	789.029	8.734	50	50	KKGA	
CC(C)(C)[Si](OCCN1CCN(CCOc2ccc(Br)cc2Cl)CC1)(c1ccccc1)c1ccccc1	230555400	XIRNDRCYEURHGL-UHFFFAOYSA-N	602.089	5.676	50	50	KKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CC[C@H]([S@](=O)c4ccccc4)[C@@]24OC(C)(C)O[C@@H]14)[C@H]3O[Si](C)(C)C(C)(C)C	257358421	UGFBCXIAAUYERO-ZQOCNMFZSA-N	532.863	7.454	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C/c1ccccc1C(F)(F)F	1879988	XUORTDMAWLCAQR-IPPBACCNSA-N	560.399	5.958	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	2531182	LNZSUNBXGWCPIR-UXHLAJHPSA-N	550.036	5.492	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(C)cc2)cc1	4261312	VXWGHCHDIWSKIW-STBIYBPSSA-N	539.426	5.685	50	50	KKGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4302540	FATIBYCDAITHHO-VVEOGCPPSA-N	600.878	5.425	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl	4327015	RKEYSVOLWYEGLB-CQFRCADLSA-N	570.256	6.836	50	50	KKGA	
Sc1nc(-c2ccccc2)n2c(nc3ccccc32)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100693326	WTCJOZQXTGSFLM-UHFFFAOYSA-O	538.636	6.458	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1	150347480	RXCPEVGUYFFZRQ-DMMXZFMDSA-N	909.435	8.147	50	50	KKGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Oc4ccccc4)c3)n2-c2ccccc2)cc1	1773338	MMKYANMUGQKZDO-AJBULDERSA-N	519.630	6.277	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)ccc1OCc1ccccc1	2387617	UWTXTRFMQCBRRY-FMFFXOCNSA-N	563.683	6.073	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OCc3ccc(Cl)cc3)cc2)cc1OC	2544157	UKJMMKQVJFRKAU-KCSSXMTESA-N	544.991	5.919	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4282132	RNJQVVCVRCSSBV-XODNFHPESA-N	526.401	5.825	50	50	KKGA	
COc1cc2c(cc1OC)CN(C(=O)CSC1=C(C#N)[C@@H](c3cccs3)C(C(=O)Nc3ccccc3)=C(C)N1)CC2	8442051	FMJYVHIVIYLETA-LJAQVGFWSA-N	586.739	5.418	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1	2533910	CVZDYRWXLRCNSU-VTNSRFBWSA-N	535.427	6.924	50	50	KKGA	
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(-c3ccccc3)cc2)=C(C#N)[C@H]1c1cccc2ccccc12	9600701	IOKBGLSSTSVSTA-JGCGQSQUSA-N	514.650	7.408	50	50	KKGA	
Cc1nn(-c2ccccc2)c(O)c1/C=N\NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-]	22343410	MQSDGXGGPZWUKS-MBTHVWNTSA-N	507.591	5.037	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C\c1ccccc1OC(=O)c1sc2ccccc2c1Cl	34878432	YLCJIZZSBXKRFP-JFWRLORLSA-N	513.402	6.345	50	50	KKGA	
O=C(N/N=C/c1ccc(-c2ccc(Br)cc2)o1)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1	100533041	GBLNXETVVXRUDM-MJVHJRGXSA-N	540.417	6.187	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	102316262	UVKPDFYULDVCCF-KJFHWCLQSA-N	546.775	9.390	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=Cc3ccc([N+](=O)[O-])cc3)C(=O)N/N=C/c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1	150348577	BVHSQBUPZJEWHN-HIXBWNNXSA-N	741.713	5.734	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)[C@H](Br)[C@@]1(C)CC(C)(C)C[C@@]2(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1	169615815	GNNDJWJSGUVPLJ-KSNOWIBYSA-N	549.418	6.078	50	50	KKGA	
CCOC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Cl)cc1)N2	229984047	KNUBFFHFWORXOG-OMJUENHASA-N	543.472	7.464	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)cc1Cl	2544013	KKMIOBSPJWGXLN-AYLNWMBDSA-N	546.363	5.437	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(OCC)cc2)ccc2ccccc12	102275347	HBLUOQVTLXAWDJ-IWBSIUBASA-N	516.682	7.829	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1	102293411	JTGBOAPKGNNFGS-KCSSXMTESA-N	554.990	5.209	50	50	KKGA	
CC(=NNC(=O)[C@@H](C)Sc1nnc(CNc2ccc(Cl)cc2C)n1-c1ccccc1)c1ccc(Br)cc1	252427637	ANLNMVPLZOXSEN-LJQANCHMSA-N	597.970	6.625	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(=O)CI)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]12C	257349283	MZAQLTZIAVJPPY-STEBENSTSA-N	554.597	8.064	50	50	KKGA	
COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1ccc(Cl)cc1Cl	1146858	IGNLTLUOSQIZFE-OAQYLSRUSA-N	550.236	6.158	50	50	KKGA	
Cc1cccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)c1	2531127	GHQSEHXCBRXSHP-ATZGPIRCSA-N	577.420	6.269	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccc(Br)c2)cc1	2544144	NNJCVRAIZLWEPR-DHRITJCHSA-N	532.188	5.203	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2OCC)cc1	4330195	QUZHPMYLOLTEON-SVMUSQEWSA-N	510.974	5.274	50	50	KKGA	
c1ccc(P(CCP(CCP(c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1	6845935	TVLNGWSWPKIYAO-UHFFFAOYSA-N	670.694	8.867	50	50	KKGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc([N+](=O)[O-])c(C)c1	8456029	UEMCZGQCOVVIJS-SSEXGKCCSA-N	632.639	7.451	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OC)c(OCc4ccccc4)c3)n2-c2ccc(OC)cc2)cc1	100858358	WFUCQQMKEQVTLQ-QXUDOOCXSA-N	609.708	5.782	50	50	KKGA	
Cc1ccccc1NC(=O)/C(=N\NC(=O)c1ccccc1)C(=O)c1sc(Nc2ccc(Cl)c(Cl)c2)nc1C	102299621	LRJMVELWCVDZFZ-NVMPUMLXSA-N	566.470	6.418	50	50	KKGA	
CCOC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2	229900701	KCDKIKPDHLMOAY-BEGWYFQMSA-N	577.917	8.117	50	50	KKGA	
C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2542705	RSJKHJHMEQIQEX-VBICMNQQSA-N	517.925	5.538	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cc2)cc1	2543822	SXPUBELWQITJCE-ZCTHSVRISA-N	578.046	5.523	50	50	KKGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2543993	FIYYHUHEZVIZKH-WCMJOSRZSA-N	550.398	5.853	50	50	KKGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2544267	IUHXZGFPKFWTFL-FJEPWZHXSA-N	536.371	5.463	50	50	KKGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1	4282859	TWMHEXKDSFJIAL-FABQOPTDSA-N	611.079	6.423	50	50	KKGA	
O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)N/N=C/c1ccccc1O	4528062	FZNTZDNBUWXOSF-DHRITJCHSA-N	609.205	5.250	50	50	KKGA	
CCCCCCCCCCCCCCCCn1c(SC[C@@H](O)CCl)nc2c1c(=O)[nH]c(=O)n2C	100686611	XARAVKILJRJMII-FQEVSTJZSA-N	515.164	5.596	50	50	KKGA	
O=C(NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	100734363	HMDLFYPVDQENEJ-UHFFFAOYSA-O	605.360	7.333	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	102294983	FYCRGQQJMZGDNU-FMFFXOCNSA-N	570.155	7.261	50	50	KKGA	
CN(CCCCCN(C)P1(=O)N(C)c2ccc3ccccc3c2-c2c(ccc3ccccc23)N1C)P1(=O)N(C)c2ccc3ccccc3c2-c2c(ccc3ccccc23)N1C	150353474	HTIRTTKKZTYOST-UHFFFAOYSA-N	842.965	13.356	50	50	KKGA	
CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)nnc1[C@@H]1C[C@H]1c1ccc(Cl)cc1	150393609	BEXJTHPJOQKMIV-NXMVFRHWSA-N	655.018	6.815	50	50	KKGA	
O=C(CCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	150597208	CCVFYCSNUPAKII-PBUAHAPGSA-N	789.264	7.337	50	50	KKGA	
O=P(c1ccccc1)(c1ccccc1)c1ccc2oc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1	169661062	AIAJGVRFXREWPK-UHFFFAOYSA-N	568.549	6.865	50	50	KKGA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1cccc3ccccc13)N2	229836950	XQCNVVBTGRHNPQ-ADNQPUJWSA-N	532.021	7.695	50	50	KKGA	
O=P(c1cccc(Br)c1)(c1cccc(Br)c1)c1cccc(Br)c1	1542033362	SSUTVUULXWQIEW-UHFFFAOYSA-N	514.979	5.614	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)cc3)n2-c2ccccc2)cc1	2329573	SGQAZPZIANFINQ-STBIYBPSSA-N	504.059	6.128	50	50	KKGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1	4230079	NJWFXLQDTSAHEF-HNSNBQBZSA-N	583.486	6.773	50	50	KKGA	
O=C(COc1cccc(Cl)c1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4230082	FWNBUKRFRPZUSJ-BQZGYUKESA-N	513.775	5.250	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4259524	BPHGZQQYXOFYBS-KVAAJVFYSA-N	631.497	6.768	50	50	KKGA	
O=C(N/N=C/c1cccc(Cl)c1Cl)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4260919	VTTOWXAJKOBZIK-RPPGKUMJSA-N	534.197	5.097	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1	4282258	YTJDIPFZSLWWKH-OJPXDDBDSA-N	517.379	5.739	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2cc(C(C)C)ccc2C)ccc1OC(=O)c1ccc(OC)cc1	4302965	CWQGVEYJZPNZAN-OCSSWDANSA-N	504.583	5.274	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2)cc1OC	4330091	HVMUIZQPYQQSRE-PMBODDIISA-N	554.599	5.420	50	50	KKGA	
COc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1	13563114	QSASOXXZABVJPK-MTDXEUNCSA-N	506.031	5.537	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4ccc(Br)cc4)cc3)sc2c1	102307092	YCNKCILRZOQKES-XODNFHPESA-N	573.852	6.074	50	50	KKGA	
CC(C)(C)c1cc(/C=C(/C#N)c2cccc(/C(C#N)=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1O	104272656	SKCKQLWEIBPRJZ-MALYEEFDSA-N	588.836	10.416	50	50	KKGA	
O=C(OC[C@@H]1O[C@H](Br)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	150487560	WISFGQOOKBVKPD-MYSYHGOYSA-N	659.485	5.640	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	2531110	HCZUZMBIZBDOIS-KPGMTVGESA-N	567.812	6.849	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232162	MZCTZEAAKOCCAM-OCSSWDANSA-N	612.889	5.886	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(-c4ccccc4)cc3)cc2OC)cc1	4260073	SJSOMEMNPATBRF-ZCTHSVRISA-N	510.546	5.119	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)sc2c1CC[C@@H](C)C2	4282499	IRCFRALMHZEMSG-PKGWOTSESA-N	569.687	5.300	50	50	KKGA	
COc1ccc(/C=N\NC(=O)c2ccc(Cl)s2)cc1CSc1nc(C(F)F)cc(C)c1C#N	32577070	CAGWSOTUCLPOPM-NCAUGAEKSA-N	506.987	5.979	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(C)cc2)cc1OCc1ccccc1	51075659	AFIMKHQOIFHLFU-HNSNBQBZSA-N	550.684	6.223	50	50	KKGA	
COc1c(C)cc(P([C]2[CH][CH][CH][C]2[C@H](C)P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c2cc(C)c(OC)c(C)c2)cc1C	100167695	FYSDXLYLBNYVKM-XIFFEERXSA-N	633.773	8.858	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)cc2)ccc2ccccc12	102283622	ZLWZHQVSTVTLSM-AUGOTPMTSA-N	587.761	7.335	50	50	KKGA	
C/C(=N/NC(=O)CN1C(=O)N(c2cccc(Cl)c2)[C@@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C)c1ccc([N+](=O)[O-])cc1	150413995	LQOYUJHVLMOLDP-WTIWRVHUSA-N	628.473	5.712	50	50	KKGA	
CC(=O)C[C@H](C[C@H](COCOCC[Si](C)(C)C)OCOCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169834470	GFPXIBIBDPFXCY-KKLWWLSJSA-N	651.005	7.189	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1	1127557	TYEAXNIJMSVVTL-JOCHJYFZSA-N	524.371	5.387	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Br)c3)n2-c2ccc(C)cc2)cc1	1774530	YSWBKYYSYGLIQT-JFLMPSFJSA-N	536.455	5.256	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1	1900071	BAAGXCJXVXDCIX-MZJWZYIUSA-N	512.422	5.492	50	50	KKGA	
Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NNC(=S)Nc4ccccc4C)cc3N2)cc1C	2794185	UVHPJNLZSIUJRN-AZUAARDMSA-N	502.566	5.100	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2OCC)cc1	4293240	IRIAAIIKPZZDRQ-ZTLXJKOPSA-N	525.001	5.664	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	4354919	FKECQTKWIHTXGB-WKULSOCRSA-N	537.797	6.004	50	50	KKGA	
CCCCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(NC(=O)c4ccncc4)cc3)c3ccccc3n2)cc1	8455908	JEEFAOXPIQWSGC-FNTLCPBMSA-N	557.654	6.882	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OCC)c1	102272474	VZPTTWIUKPMXRL-WEMUVCOSSA-N	523.674	5.792	50	50	KKGA	
COCOC/C(C)=C/CCC(=O)CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@@]3(C)[C@@H]2[C@H]3C1=O	169831296	HNRLZYBLWBRKJU-LWZFJUNBSA-N	532.838	7.415	50	50	KKGA	
CCc1cc(Br)ccc1NC(=O)CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	245242297	YSUAFJDLKNMOOC-KPIIRZJKSA-N	619.192	5.288	50	50	KKGA	
CCc1cccc(CCc2ccc(CC)c(N(COC)C(=O)CCl)c2CC)c1N(COC)C(=O)CCl	2084401735	YNFPTHAUEPSSLM-UHFFFAOYSA-N	537.528	5.510	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc(OC)c1O	2362284	WCIUURDENPBZBD-OCSSWDANSA-N	545.665	5.197	50	50	KKGA	
C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2543881	HHCMEVQXMMVMGL-JUCPORTRSA-N	546.761	5.148	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OCC)cc2)sc2c1CCCC2	4335793	KUWFVXGUPFTZOO-WCMJOSRZSA-N	642.528	5.273	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)ccc3F)n2-c2ccc(OC)cc2)cc1	102292330	MGOBSBVDLHDGJB-CCVNUDIWSA-N	570.444	5.096	50	50	KKGA	
C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	150663661	ZUUPFVQINIUVRA-YNJLKHIVSA-N	622.417	6.258	50	50	KKGA	
COc1cc(P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c(-c2c(P(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)cc(OC)nc2OC)c(OC)n1	169677389	JRTHAKOHBMETRC-UHFFFAOYSA-N	756.864	8.162	50	50	KKGA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C	254615189	YNWYOSBEGUAVTN-LRILDKQGSA-N	525.524	5.719	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/C(Br)=C/c3ccccc3)n2-c2ccccc2)cc1	2353477	IADPHFACCTWFTQ-YDAYMKFSSA-N	548.466	5.573	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1	2768393	OOIJPYOYNODUKQ-XMMPIXPASA-N	529.438	5.812	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@H](C)C4)cc2)cc1	4230081	HMBCWAFJPHZAKL-BVDLXKEDSA-N	591.686	5.146	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2OC)cc1	4282065	DEBIYUXQPKRVQY-AYLNWMBDSA-N	517.365	5.147	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	4287201	AQCIXNCRYHYFOQ-IXORVSQSSA-N	546.215	5.348	50	50	KKGA	
c1ccc(CN2C[C@H](P(c3ccccc3)c3ccccc3)[C@@H](P(c3ccccc3)c3ccccc3)C2)cc1	59354872	GYKMEKRMASHMIH-PXLJZGITSA-N	529.604	6.505	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1ccc(Cl)cc1Cl	100612708	PHQZIFGZOHWGII-FDAWAROLSA-N	552.531	7.171	50	50	KKGA	
CSC1=NC(c2ccc(Cl)cc2Cl)=N[C@@H](O)[C@@H]1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101015650	BDOVNZCRNMXEPD-XCZPVHLTSA-N	550.471	6.196	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1	102271109	WPZNSPSLWZDYEP-QXUDOOCXSA-N	592.564	7.099	50	50	KKGA	
COc1ccc(-c2ccc(/C=N/NC(=O)COc3c(Br)cc(Br)cc3Br)o2)cc1Cl	150473929	VLQPTJBMGGVHTO-YCPBAFNGSA-N	621.507	6.425	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1	150643949	NCWFLSDWSHRVAI-AKNMSSKMSA-N	766.399	5.658	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1ccccc1Cl	1144931	JCXWKAAYCHSEIY-QFIPXVFZSA-N	529.818	5.895	50	50	KKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2cc3c(cc2Br)OCO3)c([N+](=O)[O-])c1	3186615	LLWVKJPZXHWZOR-KBKYJPHKSA-N	534.407	5.329	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)cc([N+](=O)[O-])c1OC(=O)c1cccs1	3672541	OCHPLZVCEYWRFT-PSLXWICFSA-N	547.545	5.076	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cc(Cl)ccc3Cl)cc2OC)cc1	4292776	VJKVJTISGYDKHR-WKULSOCRSA-N	544.391	5.099	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccccc2Cl)cc1	4330495	HRPSNDLTLRTWFJ-VULFUBBASA-N	501.764	5.484	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OCC)c2)c(OC)c1	4330497	WQMYRBMWJDXSAA-WCMJOSRZSA-N	557.430	5.878	50	50	KKGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	4355052	DPMPPNOWZFEBIQ-NZEOBHLKSA-N	551.824	6.393	50	50	KKGA	
CCCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(C#N)C#N	95742948	XYHLMJWELRSHBI-UHFFFAOYSA-N	516.554	7.020	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1	100904073	WKDOHWQEFXYCND-VUTHCHCSSA-N	528.638	5.773	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530301	ZAWJBVAMGKHWKJ-ZKJHFGPLSA-N	532.336	5.047	50	50	KKGA	
COc1cc(NC(=O)CSC2=C(C#N)[C@@H](c3cccc(Cl)c3Cl)C3=C(CCCC3=O)N2)c(OC)cc1Cl	2835269	XUEOENSVBZCVSA-HSZRJFAPSA-N	578.905	6.465	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4287252	HLDXOMHYKXOQRK-QNVXDBMFSA-N	624.864	5.965	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1	4293131	ICSBZFSRLSPTMQ-FYIUKZSOSA-N	518.569	6.138	50	50	KKGA	
COc1cc(/C(C)=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)cc(Br)c1O	5317836	HREDQUPTLJVRTQ-WKULSOCRSA-N	573.900	5.847	50	50	KKGA	
N#CC1=C(N)N(c2ccc([N+](=O)[O-])cc2Cl)C2=C(C(=O)CCC2)[C@@H]1c1cc(Br)cs1	13917351	PNGVRLBDAZIMCA-SFHVURJKSA-N	505.781	5.377	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@H]4C[C@](C)(C(=O)Cl)CC[C@]4(C)CC[C@]23C)C1(C)C	101360103	GYSQKEQBYGVGJC-GZBFPUCASA-N	517.194	8.485	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	102282030	ODMWQAHDSVXYNJ-JJNGWGCYSA-N	541.176	9.271	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C(=O)[C@H](Br)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C	136728871	OQIQFVJQPICULU-ACMHOYLLSA-N	523.596	7.592	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)N/N=C/c2cc(Cl)c(OCc3ccccc3)c(OCC)c2)cc(Cl)c1OCc1ccccc1	150475013	LODSMSLAFLRDBH-RIOOQTRLSA-N	663.558	6.549	50	50	KKGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	150595141	BSKGVLNQWPBAFA-PSEUUSMASA-N	627.480	7.503	50	50	KKGA	
CCCC[C@H](CC)CO[Si](OC[C@@H](CC)CCCC)(OC[C@@H](CC)CCCC)OC[C@H](CC)CCCC	195751695	MQHSFMJHURNQIE-RTNMLALUSA-N	544.978	10.354	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	252428285	WSVGRSLQYIDBPC-DJMZHHJZSA-N	580.877	7.857	50	50	KKGA	
COc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1O	2244537	YPBLOEGKWGCUKG-STBIYBPSSA-N	515.639	5.188	50	50	KKGA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532206	NSWXIPSCOGEMQZ-NZEOBHLKSA-N	507.373	6.283	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)cc1	2543692	QIZSMDYMPYPVDN-BIZUNTBRSA-N	501.542	5.609	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccn(Cc2ccc(Cl)cc2)n1	4229671	JBUFWNIVTOXOFJ-FJEPWZHXSA-N	549.439	6.436	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1cccc2ccccc12	4283255	LZZBIWQGIQANEK-LQKURTRISA-N	502.368	5.270	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2cccc(Br)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	12360556	LATDDXQVABWFMJ-RUZDIDTESA-N	514.379	5.983	50	50	KKGA	
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2cc(Br)cc(Br)c2OC(=O)c2ccco2)cc1	150348588	KRRLHNZOLQNVKR-IBBHUPRXSA-N	634.365	7.267	50	50	KKGA	
CC(C)(C)[Si](O[C@@H]1C=C(O[Si](C)(C)C)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)(c1ccccc1)c1ccccc1	169819955	VGWVCQDGUMUMPK-GPOMZPHUSA-N	679.138	8.406	50	50	KKGA	
COCOC/C(C)=C/CCC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@@]3(C)[C@@H]2[C@H]3C1=O	169831293	HNRLZYBLWBRKJU-HITTVZERSA-N	532.838	7.415	50	50	KKGA	
O=C(CN1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccccc1)N/N=C/c1ccc(Br)cc1	150347995	UXAKMHUZEQBQMP-SUGRXFNRSA-N	683.404	7.022	50	50	KKGA	
COc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	239339272	LXVFCPQOZQMSBZ-JYTHNSPOSA-N	511.987	6.550	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	252428130	QWYTWCUOTIWUPQ-JYTHNSPOSA-N	590.883	7.313	50	50	KKGA	
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccc(Br)cc1	1816467	TWXPNRCFFMRINR-ZVBGSRNCSA-N	513.895	5.489	50	50	KKGA	
N#CC1=C(S)N[C@](O)(c2ccccc2)[C@@H]([n+]2cccc3ccccc32)[C@@H]1c1ccc(Cl)c(Cl)c1	2190313	ZKHAPVKIJFZIOU-OBDYRVMHSA-O	505.450	5.872	50	50	KKGA	
O=C(Oc1cccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	2521913	YAIHFCZWLYFIIO-OCSSWDANSA-N	568.438	5.777	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)c1ccc(Br)cc1	4347379	CZQLOZKJSTUQEJ-UXHLAJHPSA-N	543.373	5.651	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4355471	FRWZKQNPFYXJFC-PUIHGENOSA-N	535.811	6.182	50	50	KKGA	
O=C(CCC(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	4527783	WUEDSDRGGGLHCS-CQFWSYKGSA-N	631.472	5.812	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccccc3)s2)cc1OCc1ccccc1	100683820	RVHLHHQHSAJGAE-JFLMPSFJSA-N	536.704	5.660	50	50	KKGA	
COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N/NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3)sc2c1	101130875	JFOMNMDLMLIIJU-UVHMKAGCSA-N	539.953	5.220	50	50	KKGA	
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3Cl)n2)c1	102306910	QIXYXVVZTUNWLS-WCMJOSRZSA-N	529.431	6.163	50	50	KKGA	
CCCCCCCCCCCc1nnc(SCC(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)cc2)n1-c1ccccc1	102307312	PCCBFUDYPBVEEV-MNCKXUSUSA-N	637.850	8.202	50	50	KKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CC[C@H]([S@@](=O)c4ccccc4)[C@@]24OC(C)(C)O[C@@H]14)[C@H]3O[Si](C)(C)C(C)(C)C	216490979	UGFBCXIAAUYERO-MFXNJCKLSA-N	532.863	7.454	50	50	KKGA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](Br)[C@@H](Br)[C@@]12C	257349605	PHKGSDJTFGIGIZ-PCUHPMCISA-N	590.437	6.913	50	50	KKGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2c3ccccc3cc3ccccc23)c1	2520403	OUSKKVCQNXXDRR-BIZUNTBRSA-N	500.558	5.643	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4258604	HTXMPCCDXVMGFW-LEWAKTFVSA-N	595.497	6.798	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(C)cc2)sc2c1CCCC2	4259740	DFHBHJKTUMNXOV-FJEPWZHXSA-N	612.502	5.183	50	50	KKGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	4366478	KZCNFTKSBNQHDV-LQKURTRISA-N	503.352	5.351	50	50	KKGA	
CC1(C)[C@@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)N/N=C/c1ccccc1	29492371	AAWFNXPVNXJKNX-QXPVHXGPSA-N	600.679	6.413	50	50	KKGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)c(Cl)c4)c32)cc(Br)c1OC(=O)N1CCOCC1	33354560	SANLJFQTIHZQFF-FQEVSTJZSA-N	635.302	5.594	50	50	KKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	102287518	IHAUNGMVLMDESB-KEIPNQJHSA-N	583.512	8.023	50	50	KKGA	
ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@@H]([C@H]4C[C@H]3[C@@H](Br)[C@H]4Br)[C@@]1(Cl)C2(Cl)Cl	104255795	SUSUGGDVAULJNM-SPJPLABQSA-N	524.722	6.241	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)CNc2cccc3ccccc23)cc(OC)c1OC	150350599	DGBDOZIHBUEHMV-ROPCREHHSA-N	671.342	6.172	50	50	KKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CCCC=C1CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169807211	LDZARDDJOVEXRD-YTTGMZPUSA-N	515.774	8.261	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)Cc2cccc3ccccc23)cc1	2544344	DTNHLTPWUVSIRB-STBIYBPSSA-N	517.379	5.523	50	50	KKGA	
Cc1cc(/C=N/NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)n1-c1ccccc1C(F)(F)F	2883862	JCWHVUWJFGEGHX-DPNNOFEESA-N	584.620	5.822	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2I)cc1)c1ccc(Br)cc1	4261307	KFZURLNAXDUSAQ-ZMOGYAJESA-N	549.162	5.037	50	50	KKGA	
CCCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCCC	4527709	RJFWHTCHEKPVTP-WXGDAXOSSA-N	680.482	7.510	50	50	KKGA	
CCC(CC)C(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1	8455955	VVGOPQURLOXJEU-IPPBACCNSA-N	501.414	6.486	50	50	KKGA	
O=C(Nc1nccs1)/C(NC(=O)c1ccccc1)=C(/Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100472539	KUFQGCOJRBMAET-BYYHNAKLSA-O	569.046	5.914	50	50	KKGA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(=O)OCC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	196045677	GDQYJABERVWRRO-WSNYFFJGSA-N	659.157	11.556	50	50	KKGA	
COc1ccc(C(OCc2ccccc2)(c2ccc(OC)cc2)[C@@H]2OC[C@H](n3cc(C)c(O)nc3=O)[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H]2O)cc1	575435720	RUNIPLKPHHLPHG-SKXFTCKDSA-N	732.947	6.143	50	50	KKGA	
COc1ccc(-c2n[nH]c3c2[C@H](c2cc(Cl)c(OC(=O)c4cccs4)c(OC)c2)C(C#N)=C(N)O3)cc1	2191821	XKUQGOQHUZVISK-HXUWFJFHSA-N	534.981	5.246	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc2OC)cc1	4232042	QAIQRSHWHZFKLB-BIZUNTBRSA-N	608.072	5.531	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)sc2c1CC[C@H](C)C2	4260858	CRZBCLIUAIVWMO-WMTABHRUSA-N	661.784	6.570	50	50	KKGA	
N#CC1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@H]1c1cn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1	8456164	ONKJQTSRFFLUNZ-GDLZYMKVSA-N	634.489	8.229	50	50	KKGA	
COc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1OC	8817248	VXXADYOYLSEVTB-OGLMXYFKSA-N	522.030	5.237	50	50	KKGA	
Cc1ccc(Cn2c(SCC(=O)N/N=C/C(Br)=C/c3ccccc3)nc3ccccc32)cc1	13205735	IJXBRVSCQCEPDG-LPBXYBGUSA-N	519.468	6.023	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1C	102276487	NOXSHJPXWUBWLP-ZTKZIYFRSA-N	515.492	7.348	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	102283371	GMVFPACNHFHGGA-JBASAIQMSA-N	529.519	7.820	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3O)n2-c2ccccc2)cc1OC	150427950	VSKBHIHFMKUDEI-XODNFHPESA-N	647.349	5.425	50	50	KKGA	
CC(C)(C)[Si](Oc1ccc(NC(=O)c2ccccc2)cc1-c1nc2ccccc2s1)(c1ccccc1)c1ccccc1	170163691	YFMSVSWQTBPEIP-UHFFFAOYSA-N	584.817	8.154	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]3C[C@H](SS[C@@H]3C[C@@H]4[C@@H]5CC=C6C[C@H](OC(C)=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)[C@H]3C(C)=O)[C@H]2C(C)=O)C1	253618844	WTGBZFMOIHVDHS-TUILBNAGSA-N	779.162	10.524	50	50	KKGA	
CCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc32)cc1OC	1857798504	KHXFPACDRVCPIE-RUZDIDTESA-N	571.449	5.232	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1	2518700	SWIRSHXIZURUCB-MZJWZYIUSA-N	530.806	5.169	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1cccc2ccccc12	2532212	PVJSMKMGRVXQHY-WCMJOSRZSA-N	544.405	5.010	50	50	KKGA	
C=CCc1ccc(OCC(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)c(OC)c1	2543914	MTIMKIZRSLEPNK-WKULSOCRSA-N	513.377	5.479	50	50	KKGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)c2)cc1	2544262	LEKZHKAWQSMXOR-FDAWAROLSA-N	514.965	5.911	50	50	KKGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4209491	JXBFTJYKWULOQK-LGJNPRDNSA-N	509.927	5.211	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4283079	WZEXRUOPPCVMNS-LQKURTRISA-N	503.352	5.351	50	50	KKGA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	4292917	NSWXIPSCOGEMQZ-YEVVNVGGSA-N	507.373	6.283	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1	4326696	JAHBBBVTQJLIMB-PUIHGENOSA-N	580.262	6.291	50	50	KKGA	
CC/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1)c1ccc(O)cc1	13897668	OUPKQVVLMMIZKI-WEMUOSSPSA-N	506.031	5.624	50	50	KKGA	
CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(COc3ccc(Cl)cc3Cl)c2)nnc1-c1cc(C(F)(F)F)nn1C	150397507	ANPRHMNVAXHTMR-DPWJMMOYSA-N	642.491	5.854	50	50	KKGA	
BrC(Br)=C1C(=C(Br)Br)[C@@H](Br)[C@@H]1Br	1617882	LHPQXMMEPJKJGB-QWWZWVQMSA-N	553.506	5.530	50	50	KKGA	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)n2-c2ccccc2)cc1	1898642	SFIJYNZJIXGSKF-FADJLKOXSA-N	575.738	7.053	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)Cc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1Cl	2544362	GMFPCTYPRNLLQY-KBVAKVRCSA-N	521.400	6.457	50	50	KKGA	
C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	4209455	LAJAOOCUAYRGDC-CXTVNROISA-N	520.585	5.802	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	4232039	CZHGNYWDUBYAGC-OCSSWDANSA-N	612.889	5.886	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12	4260691	GRSJQXQPDOMZLY-SVMUSQEWSA-N	517.379	5.739	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1	4330107	IIDPTAMNCWODPK-OEZLLYBRSA-N	604.295	6.137	50	50	KKGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1	5359426	PLEBEWGTGDFFOA-WKULSOCRSA-N	517.869	6.677	50	50	KKGA	
CC(C)(C)c1cc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc(C(C)(C)C)c1O	50860841	IGSIDLMXMGHUDA-ATZGPIRCSA-N	563.167	7.281	50	50	KKGA	
Cc1ccccc1OS(=O)(=O)c1ccc2c(c1)C(=C(C#N)C#N)c1cc(S(=O)(=O)Oc3ccccc3C)ccc1-2	97976967	MZCGTJRGEDKGHY-UHFFFAOYSA-N	568.632	5.668	50	50	KKGA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](P(=O)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	118915765	ZPGUJJXRYOPTEY-KEFRMILMSA-N	572.858	10.490	50	50	KKGA	
C=C(C)[C@H](O)C[C@@H]1CC[C@H](C)[C@@](C)(CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC(C)(C)C)C1=C	169832094	ZOHDORJKWHVAIA-COVWMXKNSA-N	604.948	7.989	50	50	KKGA	
C=CCCCC1=C(C=O)[C@@H](COC(=O)C2=C[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2)C[C@H]1OCc1ccc(OC)cc1	169837663	TWLPRQVQAWZUEZ-SRLLLNGJSA-N	706.996	8.298	50	50	KKGA	
Cc1cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc(C)c1Br	239402708	RCDGOKSQBYLTEC-SOUDSBKHSA-N	653.209	5.394	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(Cl)c2C)N1	1144662	SGTKOMNICUYVTD-RUZDIDTESA-N	537.016	6.087	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)nnc2-c2ccccc2)cc1	1787101	ZEJFJBHMIFHIJA-UZWMFBFFSA-N	533.657	6.064	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	4232234	ASRAHXLWQANKCL-FDAWAROLSA-N	622.497	5.550	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1	4258867	BGKNJRSRGBEKPW-ODNPBWNPSA-N	671.131	6.522	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2OC)cc1	4327551	VIWAZDYJNXJGAW-YEVVNVGGSA-N	545.419	5.928	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	102282177	HWNFTNBTNLPMLI-GNOZQAHBSA-N	533.713	6.573	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1OCc1ccc(Cl)cc1	102316346	ARNXQJCCOMACKK-JJNGWGCYSA-N	527.193	9.631	50	50	KKGA	
CCOC(=O)C1=C(CSc2nc3c(c(-c4ccc(OC)cc4)c2C#N)C[C@H](C(C)(C)C)CC3)OC(N)=C(C#N)[C@@H]1c1cccs1	150371899	AZHVWPFKQBNSIF-IIMAJNMQSA-N	640.831	7.259	50	50	KKGA	
CC(C)(C)OC(=O)[C@H](CSSC[C@H](NC(=O)OC[C@@H]1c2ccccc2[C@H]2CCC[C@H]21)C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21	169747660	QGWOYZLGEIXRTK-IMDGIGSXSA-N	789.029	8.734	50	50	KKGA	
CC(C)[Si](OC[C@H]1OC=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C	169837809	HSBMTKAOOXINIY-WRVRXEDSSA-N	615.177	11.212	50	50	KKGA	
CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2	229843689	XMQITQVBHLNMNB-BEGWYFQMSA-N	547.891	8.143	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1Br	1840467	CJAFYUGDMYQYDZ-XODNFHPESA-N	591.318	6.255	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)c1cccc(Br)c1	2584944	OULITCOJYPZZJX-BRJLIKDPSA-N	536.607	5.848	50	50	KKGA	
O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1cc2cc(Br)ccc2o1	4210048	UQZBSYOSLQBGPU-XODNFHPESA-N	553.821	7.047	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)cc1	4230134	KBQUAYGFMUTAIW-VCZNVQPKSA-N	508.574	5.711	50	50	KKGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1	4259270	HQRHYZDOUHHANO-GOJREDGKSA-N	536.635	6.964	50	50	KKGA	
COc1cc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(NC(C)=O)cc3)NC(C)=C2C(=O)Nc2ccccc2)ccc1O	59602880	UOJNAPOVEYETSB-LJAQVGFWSA-N	583.670	5.066	50	50	KKGA	
O=C(NCc1ccccc1)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102311519	XPBJIJITFBSDGQ-OKULSNQLSA-O	617.709	7.096	50	50	KKGA	
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)C(C#N)=C(SCC(=O)c2ccc(Cl)cc2)N1	704099	RAWOZWQKPOXLOU-VWLOTQADSA-N	520.079	6.661	50	50	KKGA	
Cc1cccc(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)c1	2520297	RUNMVNSKCSCZSI-FMFFXOCNSA-N	529.600	5.516	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209822	WQCSBJRTFJQYAR-XOUCVQQTSA-N	543.428	6.354	50	50	KKGA	
COc1cc(/C=N/NC(=O)CCCCCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)ccc1OC(=O)c1ccc(Cl)cc1	4527904	CGSQPDGQTDILDN-SKPVJXRPSA-N	733.605	7.000	50	50	KKGA	
O=P(OC[C@H](Br)CBr)(OC[C@H](Br)CBr)OC[C@H](Br)CBr	40454347	PQYJRMFWJJONBO-IWSPIJDZSA-N	697.613	5.620	50	50	KKGA	in-vitro
CCn1c(CCn2nc(C)c([N+](=O)[O-])c2C)nnc1SCC(=O)N/N=C/c1ccc(OC)c(COc2ccc(Cl)cc2Cl)c1	150397539	JDOQCTSZVJSBGA-XAZZYMPDSA-N	661.572	5.399	50	50	KKGA	
COCO[C@H]1C[C@H]2[C@H](CCOCc3ccc(OC)cc3)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2[C@@H]2C[C@H](OC(=O)C(C)(C)C)C[C@H]12	169834836	XRGHHXHCJJQBCJ-DMETYHBNSA-N	743.070	8.176	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc5ncccc5c4)ccc32)ccc1OCc1ccccc1	1775976153	KKJDZVWMFHPYRL-XIFFEERXSA-N	569.617	6.650	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc32)ccc1OCc1ccccc1	1775976187	PHNWGMNPBBBFAV-PMERELPUSA-N	633.520	6.413	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)ccc1OCc1ccccc1	1813127	CFSSVDSNMGJIMJ-FMFFXOCNSA-N	563.683	6.073	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2OCC)cc1	4327300	YNLKRFGWYQRZBY-FADJLKOXSA-N	582.653	6.201	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(Br)cc3)cc2OCC)cc1	4327494	NHLMZMXHUMNOOK-STBIYBPSSA-N	555.425	5.385	50	50	KKGA	
CC1(C)[C@H]2CC[C@@]1(/C=C/[C@]1(OCc3ccccc3)[C@H](O)[C@@H](O)O[C@@H]1CCO[Si](C)(C)C(C)(C)C)C(=O)C2	257355669	BXQMWWVLEYFLJO-RDAOHODXSA-N	530.778	5.384	50	50	KKGA	
Cc1ccc2c(Cl)c(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)[C@H]4c3ccc(F)cc3F)sc2c1	1775976161	KPHZUSJQOYFIPH-QFIPXVFZSA-N	508.933	6.579	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)C(=O)Nc1ccc(Br)cc1	2543127	VQJMCUUKCRSKPR-WKULSOCRSA-N	550.796	5.564	50	50	KKGA	
N#CC1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	2762405	IQPWNNCUMQBKDH-BCHFMIIMSA-N	530.506	6.312	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4229698	GMBCJLASOMMDMI-AYLNWMBDSA-N	557.853	6.454	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1	4229990	ZEAZVMYFCPAQBA-CDRUNADOSA-N	578.463	5.127	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2OC)cc1	4232097	FKPWNQGFXIFNIO-RUMWWMSVSA-N	587.654	5.268	50	50	KKGA	
O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4261089	MVQLQOLMMXXEGM-VFLNYLIXSA-N	526.401	5.307	50	50	KKGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1	4282062	CJIVIWLFLLFOBM-OCSSWDANSA-N	538.442	5.087	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccccc4Cl)cc3)n[nH]2)cc1	9360553	QSKYTUOTKNKXFX-UXHLAJHPSA-N	502.018	5.919	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(C)cc1	102294437	SORDQLHLYMGYNM-UXHLAJHPSA-N	544.490	5.684	50	50	KKGA	
N#CC(C#N)=C1c2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc21	150463659	JTNRRIOMLWBTKW-UHFFFAOYSA-N	746.914	8.298	50	50	KKGA	
CC(C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@]2(C)C=C[C@H]1C[C@@]2(O)/C=C/[C@H](C)COCc1ccccc1	169833318	VULSGKUUSZZNST-ZNDVLWHZSA-N	512.851	8.023	50	50	KKGA	
CC[C@H](O)CCCC[C@](C)(O)[C@@H](O)[C@H]1C[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C=C[C@H]2[C@@H]1CCO	216532674	ZJRBBWWIDUEWCS-UAHLXWBMSA-N	524.859	5.667	50	50	KKGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)CCC3)cc1COc1ccccc1[N+](=O)[O-]	2109936	XZHCRZUPGFZBCG-NDEPHWFRSA-N	591.451	6.794	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)n2-c2ccc(Cl)cc2)cc1	2584108	AOYHWKNJZILBAF-HNSNBQBZSA-N	584.101	6.418	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c(OC)c1OC	2594071	TUZVDKWVUZLADN-FDAWAROLSA-N	559.692	5.500	50	50	KKGA	
CC1=C[C@@H]2[C@H]([C@H](C)CI)CC3(C[C@@H]2[C@H]([C@H](CS(=O)(=O)c2ccc(C)cc2)C(C)C)C1)OCCO3	101143011	YAQVWMITRWZVED-MVTPYLOYSA-N	600.603	6.464	50	50	KKGA	
Cc1ccc(C(=O)N/C(=C\Nc2ccccc2N)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	102300289	LATXDASZQHXNFK-INKHBPHZSA-O	528.616	6.212	50	50	KKGA	
CC[C@H](C(C)C)[C@@H](Br)[C@H](Br)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](Br)[C@@]4(Br)C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257358611	VIGXEFRKXGTJRB-QEZSCEMJSA-N	774.355	10.313	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)[C@H]2c1cc(Br)cs1	713282	OFGUZYURAJQRNS-IBGZPJMESA-N	533.289	6.214	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Cl)c3Cl)n2-c2ccc(OC)cc2)cc1	1903463	SSDPGIXYCWVCHF-CCVNUDIWSA-N	542.448	5.501	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	2521854	HIDWRHZTRSUDBJ-RDRPBHBLSA-N	533.993	5.124	50	50	KKGA	
COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)c(OC)c2)cc1OC	2584701	VSHJALLVYAEHEY-UVHMKAGCSA-N	503.338	5.002	50	50	KKGA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1	4209919	JLEHSTVZBNHSKD-IBBHUPRXSA-N	528.037	5.596	50	50	KKGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1	4283467	GUNYHPNACFLWCT-QLQYKETESA-N	571.589	5.158	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	4292365	DYTSEXRQGHUGEX-PELXQUCJSA-N	563.437	6.806	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(OC)cc2)ccc2ccccc12	102283527	KZGZPEJAHHYTPE-DMFHDPHMSA-N	586.817	9.779	50	50	KKGA	
N#CC1=C(n2cccc2)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	1432031	UMSWORPDVOSAKL-VWLOTQADSA-N	503.480	6.239	50	50	KKGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(Oc4ccccc4)c3)nnc2-c2ccccc2)cc1	1825688	JWVSGTLAPCGSET-AJBULDERSA-N	519.630	6.277	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)sc2c1CC[C@@H](C)C2	2530116	CPWWTQUGGQDRQF-BPDRYHAWSA-N	568.051	5.011	50	50	KKGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(Oc4ccccc4)c3)n2-c2ccccc2)cc1OC	2591398	SDJOCCUEXDLWJU-UZWMFBFFSA-N	565.655	5.986	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1	4260590	RQEFSOCJHSSWRE-ZXAKHJNPSA-N	531.406	6.048	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1	4282078	DHGREXDWLLMSEQ-VMJBBSNPSA-N	550.236	6.201	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc4ccccc4c3)cc2OC)cc1	4293229	UZKCUFTWQPZABM-BRVWEASZSA-N	526.589	5.774	50	50	KKGA	
CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2ccc(Br)cc2F)C2=C1C(=O)CCC2	5949779	MIUNKPYXDUQUNL-IBGZPJMESA-N	504.450	6.066	50	50	KKGA	
CCN(CC)C(=O)c1sc(NC(=S)NNC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c(C(=O)OC)c1C	59603042	GVYIAJADHHLCTP-QFIPXVFZSA-N	570.762	5.176	50	50	KKGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	102281715	MRUYJCWAGSMAJC-IBBHUPRXSA-N	611.823	5.197	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	102285306	WCGRFZMDNNZCJA-XOKHWMEBSA-N	625.681	11.077	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	102294446	UPHHOINIYGPIGS-AJBULDERSA-N	514.066	6.046	50	50	KKGA	
CCCOc1ccc(C(=O)[C@@H](CCCC[C@H](CN(CCCl)CCCl)C(=O)c2ccc(OCCC)cc2)CN(CCCl)CCCl)cc1	150405789	FIHYELNODRFXCI-MEKGRNQZSA-N	718.634	8.682	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H]2[C@H]3CCCC[C@@]32C)cc(Br)c1OCc1cccc2ccccc12	226694981	CPLUOYRXOOBCAF-NEWILSARSA-N	521.455	6.466	50	50	KKGA	
C[C@@H]1CC(C)(C)N2C(=O)[C@@]3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3cc(OC(=O)c4ccccc4)cc1c32	1118306	ZEVVVRFZKLBISH-HYJWCJBQSA-N	537.616	5.143	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(CC)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2543266	KTVRSCHJMFTXQA-WKULSOCRSA-N	528.392	5.263	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)cc2)cc1	2544193	QDZDHTOAPVRLHT-BIZUNTBRSA-N	528.992	6.301	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccccc3)cc2)cc1	4282593	ONBKHRYMWUTIRT-PPOKSSTKSA-N	578.625	5.426	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)/C=C/c1ccccc1	4326590	IKNANDMFTVLOGB-VDWMWTKHSA-N	513.377	5.538	50	50	KKGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4347461	CIGBXPIZROSSMX-RRFMBALQSA-N	611.865	7.003	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(OC)cc1	4354257	UENYXJMXDLEKAO-QZNWDDDSSA-N	538.600	5.898	50	50	KKGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)[C@H]1c1ccccc1Cl	8440513	GWPJDTVFIINWHZ-HHHXNRCGSA-N	530.049	6.299	50	50	KKGA	
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCCC)cc2)cc1	102280847	DYZZRJOHBVPKRL-LZBRRTOVSA-N	579.782	7.352	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Sc2nnc(CNc3ccc(I)cc3C)n2-c2ccccc2)cc(Cl)c1O	150391669	LYBGNJZBMHYNJJ-SNTQIRKXSA-N	676.968	5.791	50	50	KKGA	
COc1ccc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1COc1cccc(C(F)(F)F)c1	649354	XSDQNVBPDRIHCY-RDGATRHJSA-N	504.512	5.887	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cc3ccccc3cc2O)cc1	2544352	PWKLSDCLFXFYJH-RWPZCVJISA-N	519.351	5.300	50	50	KKGA	
O=C(c1ccc(Br)cc1)[C@@H](Br)[C@@H](c1ccccc1)C1(Br)C(=O)c2ccccc2C1=O	3130954	LLJUESDOEQAMBA-UXHICEINSA-N	591.093	6.392	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1	4230163	JQYXUVSUOLLINV-ZCTHSVRISA-N	517.545	5.790	50	50	KKGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	4282563	WRIWZELACLNCDP-NPYCEXJMSA-N	572.253	5.748	50	50	KKGA	
O=C(CCCCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1	4527670	OVNMZBYQWJGWEP-DITNJDIQSA-N	720.462	7.530	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1	102315999	QHMUWGIAYGPRSZ-RPPGKUMJSA-N	569.182	5.346	50	50	KKGA	
C/C(=C/C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NNC(=O)c1ccccc1	150384365	CKRDTJUNODZHSU-FPLPWBNLSA-N	638.274	6.335	50	50	KKGA	
O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)Nc1cc(Cl)ccc1Cl	239338770	LEPONHGAQRNSAC-MVXJNQHVSA-N	581.132	5.270	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc4ccccc4c3)cc2)cc1	4282186	UFCXMWNABDUACZ-ZFNHKAKMSA-N	510.590	6.156	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1	4327454	KYNPHGMXVDYGSM-PUIHGENOSA-N	535.811	6.182	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)cc2OCC)cc1	4365674	QWYKAOHQORYAPC-XICOUIIWSA-N	587.072	7.090	50	50	KKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCCC)cc2)c(OC)c1	102304118	SVMCAFRAOLFVDG-FEZSWGLMSA-N	524.702	7.464	50	50	KKGA	
CCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC	169808119	OZLXDDRBXFHZNO-UHFFFAOYSA-N	544.978	10.930	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(N)=C(C#N)[C@@H]2c1ccc(Br)s1	2187801	NVWFAHYDEMPLGU-LJQANCHMSA-N	522.390	6.470	50	50	KKGA	
O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)C(=O)Nc1ccc(Cl)cc1	2529608	FECJMYDWUVKIBM-WKULSOCRSA-N	506.345	5.455	50	50	KKGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2532267	MPNLXJQOVGKODB-RWPZCVJISA-N	503.898	5.150	50	50	KKGA	
O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)cc1	4229655	UEQSUSORKXSPSJ-NSMFXTPDSA-N	510.977	6.302	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	4259689	HUMDMHDSNPHHCV-AKHCIFGASA-N	535.811	6.182	50	50	KKGA	
Cc1ccc(COc2c(Br)cc(/C=C(\C#N)c3nn(-c4ccccc4)c(N)c3C#N)cc2Br)cc1	8443378	WHXVFHJEKYUCRU-RGVLZGJSSA-N	589.291	6.803	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1	102316167	NGAYWCWCCKRATF-JJNGWGCYSA-N	514.758	8.779	50	50	KKGA	
CCOc1cc(Br)cc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)c1O	150401219	UUFGQGCJVUIHLP-QPJQQBGISA-N	629.925	5.370	50	50	KKGA	
Br[C@H](c1ccccc1)[C@H](Br)c1ccccc1[C@@H](Br)[C@H](Br)c1ccccc1	254706199	YSPIMIGNBZAYHT-GXRSIYKFSA-N	602.002	8.831	50	50	KKGA	
N#CC1=C(N)C(C#N)(C#N)[C@H](c2cn(Cc3ccc(Br)cc3)nc2-c2ccccc2)[C@H]2CCCC=C12	648569	LRPAIYCBRLCAFC-OZXSUGGESA-N	535.449	5.955	50	50	KKGA	
Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NNC(=S)Nc4ccccc4C)cc3N2)cc1C	2794187	UVHPJNLZSIUJRN-ICSRJNTNSA-N	502.566	5.100	50	50	KKGA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	4210698	INIFQNYGOGEJMV-HCXDNJAASA-N	561.874	7.388	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1	4259133	WEPDWBVWWGAENK-XZYGTATASA-N	641.105	6.514	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4259667	AOJVULKCEGFAMO-GOJREDGKSA-N	558.682	6.990	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1	102276950	MJOBUZBRXHLCNE-FMFFXOCNSA-N	572.521	7.541	50	50	KKGA	
CC(=C/c1ccc(/C=C(C)/C=N\NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1)/C=N/NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1	150347434	SCYOUIFRJLDZLX-YASJZFIMSA-N	744.896	6.594	50	50	KKGA	
Cc1ccc(-c2ccccc2)n1-c1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Br)c2)cc1	150390664	DKVZZQWENCCCQW-WVKHYPTHSA-N	648.988	9.365	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(CNNC(=O)CCCCCCCCC(=O)NNCc3ccc(OC(=O)c4ccc(OC)c(OC)c4)c(OC)c3)cc2OC)cc1OC	150413447	KUVYQHPCEFYROF-UHFFFAOYSA-N	830.932	6.239	50	50	KKGA	
CCOC(=O)[C@H](C[C@H](C(=O)OCC)P(=O)(c1ccc(C)cc1)c1ccc(C)cc1)P(=O)(c1ccc(C)cc1)c1ccc(C)cc1	195768586	YGCJCLLAHGBAAM-HJWAMQHWSA-N	644.685	6.502	50	50	KKGA	
CCCC[C@H](CC)CO[Si](OC[C@H](CC)CCCC)(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC	248261830	MQHSFMJHURNQIE-ANLCFORVSA-N	544.978	10.354	50	50	KKGA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccc3ccccc13)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21	252427897	JNMUAUICUSPDBY-BTZCYVNKSA-N	562.047	7.703	50	50	KKGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4282900	KFBKKVWIOONZJU-FDAWAROLSA-N	577.479	5.179	50	50	KKGA	
C/C(=N\NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1)c1ccc(NC(=O)c2ccoc2C)cc1	8400155	RATPNAAJTFGMRZ-FJEPWZHXSA-N	526.376	6.473	50	50	KKGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3cc(I)cc(I)c3O)nnc2-c2ccccc2)cc1	150373092	RFRASOLTBGCAKL-UVHMKAGCSA-N	711.323	5.100	50	50	KKGA	
COc1cc(NC(=O)CS/C(NC(=O)c2ccccc2)=C(\C#N)[C@H](CC(=O)c2ccccc2)c2ccccc2Cl)c(OC)cc1Cl	150453270	PARYWDSEMCOFEU-CVMJKGESSA-N	674.606	7.904	50	50	KKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/c3c(OC(=O)c4cccc(C)c4)ccc4ccccc34)cc2)cc1	2543686	KLEWIWRKTHBOLM-XICOUIIWSA-N	528.608	7.019	50	50	KKGA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(N)=C(C#N)[C@H]2c1ccc(C(C)(C)C)s1	3666735	FGIVJRXKJUGCCW-VWLOTQADSA-N	530.763	7.189	50	50	KKGA	
O=C(CCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O)N/N=C/c1cc(Br)cc(Br)c1O	4527846	KLFBXZWKLHPKGJ-XCHCQHLDSA-N	712.031	5.699	50	50	KKGA	
Br[C@H]1CC23C[C@H](Br)[C@H](Br)CC2(C=CC2(C3)OCCO2)C[C@H]1Br	101051905	KBUSRQCUPFAOHD-UWAOJUJRSA-N	563.950	5.304	50	50	KKGA	
c1ccc([P+](Cc2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c3ccccc3c3ccccc23)(c2ccccc2)c2ccccc2)cc1	169716268	VLJYNHRRCVGVEV-UHFFFAOYSA-N	728.856	10.981	50	50	KKGA	
CC(C)C[Si]12O[Si]3(CCCOC[C@H]4CO4)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1	170173588	GYEWKQMKBZAVJX-KTQODTJBSA-N	931.640	8.162	50	50	KKGA	
N#CC(C#N)=C1c2cc(S(=O)(=O)Nc3ccccc3)ccc2-c2ccc(S(=O)(=O)Nc3ccccc3)cc21	2365052	ZKERAUNDNHOVQM-UHFFFAOYSA-N	538.610	5.118	50	50	KKGA	
COc1cc(/C=N/NC(=O)COc2cc(C)c(Br)cc2C(C)C)ccc1OC(=O)c1ccc(C)cc1	2506403	BEMQQQJKBGZIAK-FJEPWZHXSA-N	553.453	5.946	50	50	KKGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	2521715	WSEQNRJVCHIIPG-KVSWJAHQSA-N	533.820	6.610	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2521824	BNOCMDCHADIWEG-LGJNPRDNSA-N	502.310	5.283	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2530303	XPXQQPRKBYFINN-VVEOGCPPSA-N	571.442	5.122	50	50	KKGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4232154	OQGGMYXANBLYRH-QCFMCPCVSA-N	619.655	5.690	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1	4282274	ZWFNYHGMZKUZPP-FOKLQQMPSA-N	506.150	5.096	50	50	KKGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	4287277	MILRJIVPGATFQE-YWAAYVSTSA-N	549.026	7.297	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3cc(C(C)C)ccc3C)cc2OC)cc1	4327467	YPGUYPIADVICAQ-OCSSWDANSA-N	504.583	5.274	50	50	KKGA	
C#CCN1C(=O)[C@]2(C(C#N)=C(n3cccc3)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21	12402255	KIXOCNVZBDPMHD-YTTGMZPUSA-N	516.576	5.401	50	50	KKGA	
CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(OC)c3OC)[nH]n2)cc1	102300504	SHMVYTHKJZBWSA-VUTHCHCSSA-N	508.619	5.606	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)ccc1OC(=O)c1ccc(Br)cc1	150351327	OKMJWAUCWDWJGY-XKJRVUDJSA-N	734.033	6.884	50	50	KKGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Br)cc4)ccc32)ccc1OCc1ccccc1	1775965346	ZKGYUTGILLXSKZ-PMERELPUSA-N	597.465	6.864	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccc(C)cc3)ccc21	1845302	GNFSZZHHEIYJCI-ALQBTCKLSA-N	579.129	7.266	50	50	KKGA	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	1863381	WOLFVZIKOFLPKW-KKMKTNMSSA-N	561.838	6.045	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1Br	2335122	UFZKBRZNCYUCNF-JFLMPSFJSA-N	536.455	5.256	50	50	KKGA	
Cc1ccc(Sc2sc(-c3ccccc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100742738	NZEBHOOKVLDJAQ-UHFFFAOYSA-N	544.705	7.889	50	50	KKGA	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(OCCC)cc2)c(OCC)c1	102282199	GZBKPFMDQNTGFX-BIXQXLNPSA-N	608.864	9.805	50	50	KKGA	
CC(C)(C)c1cc(C(=O)c2cc(C(C)(C)C)c(O[Si](C)(C)C)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O[Si](C)(C)C	169794757	ZICQBDXTAXCOEB-UHFFFAOYSA-N	583.018	10.535	50	50	KKGA	
N#CC1=C(N)N(c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1Cl	2090777	LWQAATACPLPDAG-WGDIFIGCSA-N	531.399	6.600	50	50	KKGA	
COc1cc(/C=N/NC(=O)c2ccc(Br)o2)ccc1OC(=O)c1sc2ccccc2c1Cl	4209935	PHHBVGYDOPGFSR-OPEKNORGSA-N	533.787	5.902	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1	4210448	WWGOYQFIOWSLMQ-KBVAKVRCSA-N	551.064	6.654	50	50	KKGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CCCCC(=O)N/N=C/c1cc(Br)ccc1OCC=C	4527814	PQQSOUNQQUSCNP-YAGSLNJISA-N	620.342	5.502	50	50	KKGA	
CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2ccc(Cl)cc2[N+](=O)[O-])C2=C1C(=O)CC(C)(C)C2	22258255	KKLGWPPVRNDYHN-FQEVSTJZSA-N	515.060	6.363	50	50	KKGA	
COc1c(C(C)(C)C)cc(P(Cl)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)cc1C(C)(C)C	100009641	VOGHMZHRQUWLRE-UHFFFAOYSA-N	505.123	8.480	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	102283638	OFISLAIEGOWRBU-FEZSWGLMSA-N	513.122	8.491	50	50	KKGA	
C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1cc(I)c(OCc2cccc3ccccc23)c(I)c1	150366581	UBFQSUQSNPWBKX-WUHVKPHISA-N	664.325	6.904	50	50	KKGA	
BrC(Br)c1cccc(C(Br)Br)c1-c1cc(-c2ccccc2)cc(-c2c(C(Br)Br)cccc2C(Br)Br)c1	150615559	IDSNSIODDGXJLH-UHFFFAOYSA-N	993.684	13.841	50	50	KKGA	
C/C(I)=C/C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@@]3(C)[C@@H]2[C@H]3C1=O	169832717	ONMIWKKQELEXSH-HSNXSWODSA-N	514.564	7.305	50	50	KKGA	
C=C1[C@@H](OCOC)CC[C@]2(C)[C@@H]1C[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]([C@@H]3OC(C)(C)O[C@H]32)C1(C)C	169832946	AGEFIEGKXFJCNL-HYIQIFINSA-N	520.827	7.440	50	50	KKGA	
COc1ccc(CO[C@H]2C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](OC)[C@@H]2C)cc1	169835343	LWDKZCQAKWUJMU-RJRGQCHMSA-N	534.769	5.555	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1	257358818	WPWJTNYTXLYSJR-HCOAHLTDSA-N	705.018	7.037	50	50	KKGA	
COc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1OC	2531647	XNXGDLSRNSGMQP-LGJNPRDNSA-N	517.763	5.103	50	50	KKGA	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl	2543926	GFIMWYQLYGVLST-JUCPORTRSA-N	546.761	5.148	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nnc(-c4ccccc4)n3-c3ccc(Cl)cc3)ccc21	2576442	SAMKKDVLYYPRLO-HNSNBQBZSA-N	565.102	6.958	50	50	KKGA	
Cc1cccc(NC(=S)NNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(C)c(C)c2)N3)c1	2794270	XXJQEXKXSJXVCG-UYAOXDASSA-N	502.566	5.100	50	50	KKGA	
CCc1ccc(C(=O)[C@H](Br)[C@H](c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1	3123129	QSEZLRZNZFDQBO-FCHUYYIVSA-N	540.251	6.192	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1OC(=O)/C=C/c1ccccc1	4326588	IKNANDMFTVLOGB-VQKOUEBVSA-N	513.377	5.538	50	50	KKGA	
C/C(=N/NC(=O)[C@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)c2ccc(Br)o2)cc1	20568519	SRXMNSOVVSRWKH-YMZAVOEWSA-N	522.443	6.236	50	50	KKGA	
CC1(C)CC[C@]2(C(=O)NCC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)[C@@H]2C1	43195548	UBRASLQCAYTTEB-KPOXMGGZSA-N	572.712	6.884	50	50	KKGA	in-vitro
c1ccc(P(c2ccccc2)c2ccc3c(c2-c2c(P(c4ccccc4)c4ccccc4)ccc4c2OCCO4)OCCO3)cc1	95713343	GDMCOFXEPNHXJT-UHFFFAOYSA-N	638.640	6.412	50	50	KKGA	
O=C(NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1Cl	100855438	LRVHYOGUADSCGT-UHFFFAOYSA-O	511.796	6.668	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)cc1	102283780	RGVJUXXLLQGCNW-UXHLAJHPSA-N	560.489	5.384	50	50	KKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	102288783	AUQOSWRKUGASHV-WEMUVCOSSA-N	541.157	8.925	50	50	KKGA	
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(C)cc1	102294789	IGURZXFDWMHRMN-UZWMFBFFSA-N	572.544	6.464	50	50	KKGA	
Cc1ccc(C(=O)N/C(=C\[n+]2ccccc2N)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	102311505	LTNJVKUZRVZCPL-WGPBWIAQSA-P	515.597	5.045	50	50	KKGA	
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)COc2ccc(C)c(C)c2)cc(OC)c1OC	150353355	GAZSJMNCCPPXHJ-VVEOGCPPSA-N	650.320	5.603	50	50	KKGA	
COc1ccc(C2=NO[C@H](Cc3c(/C=N/NC(=O)c4sc5nc(C)cc(C)c5c4-n4cccc4)c(OC)c4c(c3OC)OCO4)C2)cc1	150417229	GCXKTWWVQNNRKJ-YFHPGWHLSA-N	667.744	5.958	50	50	KKGA	
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1	195751360	XKJMJYZFAWYREL-UHFFFAOYSA-N	593.240	5.747	50	50	KKGA	in-vitro
Cc1cc(NC(=O)CCCCCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c(C)cc1Br	239165126	NMRCQAZVYBNJKU-FFTGTZRRSA-N	619.192	5.343	50	50	KKGA	
O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@@H](c3c(ccc4ccccc34)N[C@H]2c2ccccc2F)[C@@H]1Cl	245238165	FCEVFWRDUFKIQW-HTOAFJFDSA-N	505.014	7.926	50	50	KKGA	
COc1cc(C=NNC(=O)C(=O)N/N=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)cc(Br)c1OCc1ccccc1	250283764	OOYDZRXDPZZURX-KQWSUBORSA-N	724.406	5.987	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccccc2C(F)(F)F)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1F	1143031	QZJBGGKLYVCGJC-QFIPXVFZSA-N	501.505	5.645	50	50	KKGA	
COc1cc(/C=N/NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc(Br)c1O	1858628	YTXOHJGIGRKEGQ-XODNFHPESA-N	599.532	5.045	50	50	KKGA	
COc1cc(/C=N/NC(=O)C(Oc2ccccc2)Oc2ccccc2)ccc1OC(=O)c1ccccc1Cl	2542730	RISIESDCIQILKU-ZCTHSVRISA-N	530.964	5.502	50	50	KKGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCCC)cc3)c(OCC)c2)cc1	4347372	LSZQSKXNADIIEJ-RUMWWMSVSA-N	532.637	5.965	50	50	KKGA	
C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	4347468	CFODEYDQIWJQEX-DUMCXVJSSA-N	627.480	7.503	50	50	KKGA	
CCOc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1OC	13205430	QJWXABLJDNGRLK-RWPZCVJISA-N	509.031	5.388	50	50	KKGA	
CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC	60292031	QLXNJYBNAORLFC-CLFAGFIQSA-N	603.029	13.692	50	50	KKGA	
N#CC1=C(SCC(=O)Nc2ccccc2C(F)(F)F)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl	150662381	XBFKGFKBDWLJOF-TZBSWOFLSA-N	646.034	6.964	50	50	KKGA	
COc1ccc(CO[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)[C@]3(OCOCc4ccccc4)CC[C@H]2C3(C)C)cc1	169837300	HEAZEMUWFWMXCS-VRIGDROISA-N	596.881	8.090	50	50	KKGA	
C[C@H](Nc1ccc(I)cc1)c1nnc(SCC(=O)NN=Cc2ccccc2OCc2ccc(Br)cc2)n1C	245239140	FRQWVXRJTSLTFR-SFHVURJKSA-N	705.420	6.177	50	50	KKGA	
O=C(Oc1ccc2ccccc2c1)c1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	245326878	MWLSNAGOXUCKST-SELCKXMFSA-N	652.128	8.914	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(Br)s1	1807849	URRXVSPFQZFJAC-WYMPLXKRSA-N	532.876	5.654	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2391540	FRPAPCOVXPOUGM-CCVNUDIWSA-N	517.365	5.392	50	50	KKGA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)C(Oc1ccccc1)Oc1ccccc1	2532236	WQHCWBICAXZHDR-ZCTHSVRISA-N	559.416	5.911	50	50	KKGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231877	PKCIWGWKGAOWNL-TWKHWXDSSA-N	521.602	5.104	50	50	KKGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)cc2OC)cc1	4365707	HYWVFZWSKKEMGN-HNSNBQBZSA-N	559.018	6.309	50	50	KKGA	
CCC/C(=N/NC(=O)c1cc2ccccc2cc1O)[C@@H](CC)C(=O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1	102300099	FOVNXGUJLKOQDP-GQEXRSKDSA-N	577.725	7.036	50	50	KKGA	
CC(C)[Si](OC/C=C(\CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)(C(C)C)C(C)C	169833833	HZADQFXQWZHOQF-IQAGYYJHSA-N	651.090	9.395	50	50	KKGA	
CCC(C)(C)C(=O)O[C@H]1C[C@H]2CO[C@]3(C=C[C@H](C)[C@H](CC[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O4)[C@@H]13)C2	198120888	RYABJKPQYNQPOE-OBRNGWCRSA-N	548.837	6.828	50	50	KKGA	in-vitro
N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3Cl)c2[C@@H]1c1cc2c(cc1Br)OCO2	718455	BLTATIXSLVABNA-MRXNPFEDSA-N	506.143	5.093	50	50	KKGA	
COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2Cl)c(OC)c1OC	1240920	YKLKKMCBYWMLKQ-CCVNUDIWSA-N	525.030	5.006	50	50	KKGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2c3ccccc3cc3ccccc23)cc1	2520309	FWBTYDOSEKKEJJ-FMFFXOCNSA-N	530.584	5.733	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1	2543222	LSYQNQDKWNBXRD-ZCTHSVRISA-N	500.982	6.655	50	50	KKGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1c(OCc2cccc(Br)c2)ccc2ccccc12	4229772	PGIFYUGXYCWKRK-ROPCREHHSA-N	606.929	6.930	50	50	KKGA	
O=C(CCCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1	4527792	OVZPAMGJKQBGEO-UHQZYLKYSA-N	706.435	7.140	50	50	KKGA	
CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1	169837707	WPWJTNYTXLYSJR-CCWZSSQDSA-N	705.018	7.037	50	50	KKGA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](Br)C(=O)[C@@H](Br)C[C@]4(C)[C@@H]3CC[C@]12C	254788384	QPEUNNHJRQSZCH-UOIRONRSSA-N	544.456	8.424	50	50	KKGA	
c1ccc(P(c2ccccc2)c2cc3ccccc3cc2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1	936069272	PPRUMFSPZRPWJJ-UHFFFAOYSA-N	622.688	9.176	50	50	KKGA	
CSc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc32)cc1	1775976023	NTDPJSYALXZZNR-QFIPXVFZSA-N	529.437	5.157	50	50	KKGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(OC)c(Br)c3)nnc2-c2ccccc2)cc1	1874457	SWBHUHPWJWOHKZ-LQKURTRISA-N	566.481	5.347	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CSc3nnc(C)n3-c3ccccc3)cc2OC)cc1	4230263	FGOBDDOOWFJFJD-ZCTHSVRISA-N	573.675	5.225	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3C)cc2OCC)cc1	4347075	ANKSKKRNZFKUAJ-OCSSWDANSA-N	538.000	5.144	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OCc1ccc(Cl)cc1	4347212	OKORODSUGDKZKU-FJEPWZHXSA-N	537.041	5.218	50	50	KKGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCC=C	4527875	YWNDUYSITSTBJH-YMQWWVFYSA-N	662.423	6.672	50	50	KKGA	
CC[C@H](C)c1ccc(NC(=S)NNC(=O)CCCCC(=O)NNC(=S)Nc2ccc([C@@H](C)CC)cc2)cc1	5949841	WOGJWDFEOSHNOD-PMACEKPBSA-N	556.802	5.609	50	50	KKGA	
C=CCC[C@H](C(=O)C1([C@H](C)CCOc2ccc(OC)cc2)SCCCS1)[C@H]1[C@H](C(=O)OC)C(=O)C[C@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169837423	OWIORPHXHYLOIL-ADWCYJQRSA-N	817.199	8.779	50	50	KKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CC[C@H](Sc4ccccc4)[C@@]24OC(=O)O[C@@H]14)[C@H]3O[Si](C)(C)C(C)(C)C	216491173	LEZFYSUTHOGAGN-UDCFWALISA-N	502.793	7.822	50	50	KKGA	
O=C(O)c1ccc2c(c1)[C@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](c1cccc3ccccc13)N2	229979597	UNTRCZQJGQNYGU-KNQFCDCNSA-N	531.033	7.485	50	50	KKGA	
O=C(O)c1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21	245231532	FEWYYYBGTVKEFL-WTDFLBKGSA-N	570.967	6.148	50	50	KKGA	
CC[C@H](Br)[C@H](Br)C[C@H](Br)[C@H](Br)C[C@@H](Br)[C@H](Br)CCCCCCCC(=O)O	254481532	XIVWIZLTAYDHDS-MHKQFDIHSA-N	757.860	8.573	50	50	KKGA	in-vitro
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc(Cl)cc2)c1	2585050	HLGCWDMFJCSQSV-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	4283201	LLBFNHGAHKZTTL-JEPNHJGPSA-N	605.474	7.375	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4347437	XLYBVSPVYYPKPD-NEZLHVBRSA-N	545.817	5.638	50	50	KKGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2I)cc1)c1cccc(Br)c1	4372574	JTGIWQXCEJXTSX-ZMOGYAJESA-N	549.162	5.037	50	50	KKGA	
N#C/C(=C\Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nc(-c2ccc(Cl)cc2)cs1	95511658	YGYKXKPERWGWPG-NTCAYCPXSA-N	500.030	5.697	50	50	KKGA	
O=C(S[C@@H]1N[C@@H](c2ccccc2)N[C@H]1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	104220927	JFMAROFQKXISQB-ZDCRTTOTSA-N	545.668	6.098	50	50	KKGA	
CCOC(=O)c1c(N)sc(/C(C)=N/NC(=O)CCCCCCCCC(=O)N/N=C(\C)c2sc(N)c(C(=O)OCC)c2C)c1C	150347726	HEGVLMISBCSUMK-ZXHXELASSA-N	648.852	5.446	50	50	KKGA	
CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	223683613	SJOJREZYJCSYQM-ZVDOUQERSA-N	504.933	7.587	50	50	KKGA	
C(=C(\N=C(c1ccccc1)N1CCOCC1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)\c1ccccc1	254372623	SYLVMIYJIQAHIC-JQGOEIQASA-N	553.666	6.758	50	50	KKGA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2[C@H](Br)[C@@H](O)[C@]2(C)[C@H]4[C@H](C[C@@H]32)O[C@@]2(OC[C@H](C)C[C@@H]2Br)[C@H]4C)C1	257358392	TYQUSOUQHXGPHF-FDDNYXDASA-N	632.474	6.082	50	50	KKGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nnc(-c4ccc(OC)c(OC)c4)n3-c3ccccc3)ccc21	1857779	IOUHNLACSSVSQY-QXUDOOCXSA-N	590.709	6.322	50	50	KKGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)/C=C/c1ccccc1	2521221	VTOVEFXBCQILTD-JVZMYTSISA-N	520.585	5.899	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C)ccc1OC(=O)c1ccc(Cl)cc1Cl	2532075	XZUYMMLCVLIEOI-CCVNUDIWSA-N	514.365	5.009	50	50	KKGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Br)cc1	2543855	QFRZAEGKIGMMLQ-RPPGKUMJSA-N	579.632	5.173	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CCCCC(=O)N/N=C/c3ccc(OC(=O)c4ccc(OC)cc4)c(OC)c3)cc2OC)cc1	4527645	ZUIMKQRGGOYOIX-DBMXBCQFSA-N	710.740	5.320	50	50	KKGA	
C/C(=N\NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	8817613	ANATUZMOZIDENJ-WGOQTCKBSA-N	506.975	5.128	50	50	KKGA	
Cc1cc([N+](=O)[O-])ccc1N/C=C(\C#N)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1	8974631	DQBJVORETXRNIH-GXDHUFHOSA-N	509.341	5.872	50	50	KKGA	
CC1(C)[C@H](N(O)C(=O)Nc2cccc(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1CCCCC(=O)NNc1ccc([N+](=O)[O-])cc1	150414374	LHVHEUDOCVHWDZ-SANMLTNESA-N	644.516	6.485	50	50	KKGA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)C(C#N)=C(N)S[C@H]3C2=O)cc1	245241525	HUSONRRFIFIIQC-PLZRZVPSSA-N	536.440	6.190	50	50	KKGA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C	254615190	YNWYOSBEGUAVTN-SCNLXAKNSA-N	525.524	5.719	50	50	KKGA	
C=CCOc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	2080812	VZGGTLOQQRQFTJ-XMMPIXPASA-N	504.428	5.955	50	50	KKGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)c(Cl)c1	2358803	AAXHFXAPPKXPEV-UVHMKAGCSA-N	516.841	6.137	50	50	KKGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1	4230131	ASGNTAANWIUKSU-MYDGVAPOSA-N	551.437	5.776	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1	2543738	LZRCRUJVUVHGOV-OCSSWDANSA-N	515.953	5.200	50	50	KKGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)cc2)cc1	4259421	KFWVZKWPFRBJFS-OPNWOVGQSA-N	522.601	6.279	50	50	KKGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	4354656	XWLCGDSIVVXUIG-YEVVNVGGSA-N	551.824	6.393	50	50	KKGA	
C=C(C)Cn1c(SCC(=O)N/N=C(\C)c2ccc(Br)cc2)nnc1-c1ccc(Br)cc1	100666040	OCOKRCJWCRAPSP-MFKUBSTISA-N	563.319	5.679	50	50	KKGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccco1)/C(=C\c1cccs1)NC(=O)c1ccccc1	150343126	BZJLIWXKKKSGGK-VKGGSODGSA-N	643.313	6.007	50	50	KKGA	
O=P(C(N=C(Sc1ccc(Cl)cc1)c1ccccc1)=C(Cl)Cl)(c1ccccc1)c1ccccc1	254823345	OQZFLGHRGHCBDE-UHFFFAOYSA-N	542.855	8.497	50	50	KKGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CSCC(=O)N/N=C/c3ccc(OC(=O)c4ccc(C)cc4)cc3)cc2)cc1	2325809639	SOGFGDTUJRMXHR-CQFWSYKGSA-N	622.703	5.075	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)cc2)cc1OC	4329966	RXXRKXKXSABKCG-DPNNOFEESA-N	595.435	6.164	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(OCc3ccccc3)cc2)CC(=O)N1	9329454	ZTWNMUBXFFALHM-JOCHJYFZSA-N	518.038	5.938	50	50	KKGA	
COC1=C(C)[C@H]2C[C@@](O)(C3=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)[C@H]1CC2(C)C	169830931	FRMFQOOOZWQYRY-TVUBMJIQSA-N	552.945	7.787	50	50	KKGA	
CC1(C)O[C@H](COCc2ccccc2)[C@H]([C@@](O)(CO[Si](C)(C)C(C)(C)C)/C(=C\CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)O1	213377806	OFAMITABXAPFJQ-IZOLKRCSSA-N	711.218	9.446	50	50	KKGA	
CC1(C)[C@H]2CC[C@]1(C)/C(=N\NC(=O)c1cc3n(n1)[C@@H](C(F)(F)C(F)(F)F)C[C@@H](c1ccc(F)cc1)N3)C2	226594177	QCDAPCLAWUINIF-KYTCNGPBSA-N	527.513	6.250	50	50	KKGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)c(O)c1	2324812	HNCDAQDZXSWXRR-RDRPBHBLSA-N	514.655	5.037	50	50	KKGA	
CCc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1	2358707	ILAOWGNVGIHEMG-JVWAILMASA-N	520.456	5.502	50	50	KKGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	2529564	QAVBFVMNRAMRTI-VTNSRFBWSA-N	549.410	6.321	50	50	KKGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	4209869	YAPJBECRPVMWDU-UVHMKAGCSA-N	543.826	6.066	50	50	KKGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)sc2c1CC[C@@H](C)C2	4283563	OTRXSXFZEXFMFK-UBGHKXEESA-N	626.529	5.429	50	50	KKGA	
c1ccc([P+](Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)o2)(c2ccccc2)c2ccccc2)cc1	101094192	OHPLWTKVRFICEO-UHFFFAOYSA-N	618.697	8.268	50	50	KKGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	102295137	KZCPZZGDSOSZHV-RDRPBHBLSA-N	530.463	5.375	50	50	KKGA	
CC1(C)C(/C=C/C2=C(Sc3ccc(N=C=S)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21	150339953	YFUGYUYVKYXGSR-UHFFFAOYSA-O	859.194	10.528	50	50	KKGA	
O=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccccc1I	150350578	PEYUQKJMKCKASI-XAZZYMPDSA-N	771.041	7.644	50	50	KKGA	
O=c1cccc2n1C[C@H]1C[C@H]2CN(c2oc(-c3ccc(Br)cc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1	195802014	JZKYEAREDUXDFH-YTMVLYRLSA-N	673.571	6.509	50	50	KKGA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@H](Br)[C@H](Br)CCCCCCCC	218314132	OAGDAHUBVHYLPE-VQUMTSNNSA-O	920.907	12.771	50	50	KKGA	
C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C/c1cc(I)c(OCc2cccc3ccccc23)c(I)c1	245226956	UBFQSUQSNPWBKX-CKYIQZEGSA-N	664.325	6.904	50	50	KKGA	
COc1ccc(NCc2nnc(S[C@H](C)C(=O)NN=C(C)c3ccc(C)cc3)n2-c2ccccc2)cc1	245240881	UTHMXDZPSZZEKO-OAQYLSRUSA-N	514.655	5.217	50	50	KKGA	
O=C(NNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1	263639756	HQKOPOAYLVNFTL-UHFFFAOYSA-N	614.311	5.489	50	50	KKGA	
COc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)=C2C#N)cc1OC	2309459	DXZMTFTXEMLAOA-JOCHJYFZSA-N	515.591	5.207	50	50	KKGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	2520369	KDAKLHCNDDQUOH-MEGHBNGPSA-N	540.801	5.119	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1OC(=O)c1ccc(Cl)cc1	2531158	AIGQVRKAKMRXJK-XODNFHPESA-N	534.783	5.354	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)ccc1OCc1ccc(Cl)cc1	4302915	NYSNAFZESIBNBJ-LEWAKTFVSA-N	559.062	6.814	50	50	KKGA	
CCCCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OCCCC	4527669	SYLAZQMGPVXXPN-VJTPSNAYSA-N	708.536	8.291	50	50	KKGA	
N#CC1=C(N)N(c2sc3c(c2C#N)C2CCN3CC2)C2=C(C(=O)CCC2)[C@@H]1c1c(F)cccc1Cl	12428373	AWDPRPCUVMGJBZ-NRFANRHFSA-N	506.006	5.414	50	50	KKGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4C[C@@](C)(C(=O)Cl)CC[C@]4(C)CC[C@]23C)C1(C)C	71769509	GYSQKEQBYGVGJC-YSQGCGPUSA-N	517.194	8.485	50	50	KKGA	
O=C(CCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	150651619	CCEJWEDKWXLQBD-PKDVHWSPSA-N	831.345	8.508	50	50	KKGA	
CCSc1sc(CC)cc1[C@@H]1C(C#N)=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C1C(=O)CC(C)(C)C2	2381715	VHZHLPMHFUPEPX-JOCHJYFZSA-N	508.669	6.272	50	50	KKGA	
Cc1ccccc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1	2531064	YSFZHFNJJVPEFS-LGJNPRDNSA-N	501.764	5.159	50	50	KKGA	
CCOc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)c1ccc(OC)cc1	4331119	BJWXJLFSTVEKEY-KBVAKVRCSA-N	577.431	5.758	50	50	KKGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)cc2)cc1OC	4335771	UNSCSPLMVXLCAG-MAZFOTSLSA-N	524.573	5.508	50	50	KKGA	
CCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCCC)cc1	102282296	AFMOFRMEDPKKHV-ZTKZIYFRSA-N	531.491	7.048	50	50	KKGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc(OCc4ccccc4)cc3)cc2OC)cc1	102293703	ZNSHHTJAZOOYRO-LXSZCZAMSA-N	596.680	6.590	50	50	KKGA	
Cc1ccc(C(=O)N/C(=C\Sc2ccccn2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	102311406	MIXYZRPGYOEXFL-QCKNELIISA-O	531.641	6.705	50	50	KKGA	
CC(C)(C)c1cc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O	150386503	SGYOHBNXGOZOAE-RIVOPQIESA-N	662.960	9.009	50	50	KKGA	
Cc1cc(I)cc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21	250956886	MQUWKNXIIOYLCQ-XHHQFBNASA-N	621.884	7.455	50	50	KKGA	
Br[C@H]1C[C@@]23CSC[C@@]2(C[C@H]1Br)C[C@@H](Br)[C@H](Br)C3	254815614	AQSPUIQUKLGURA-UCFKJQRDSA-N	511.943	5.348	50	50	KKGA