smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCOC(=O)c1ccccc1SSc1ccccc1C(=O)OCCCC	38613717	DYLHXXARSCWPOJ-UHFFFAOYSA-N	418.580	6.400	50	30	HKGC	
CC(C)OP(=O)(OC(C)C)C(Br)P(=O)(OC(C)C)OC(C)C	34068574	QSHQHSDNPIIUPI-UHFFFAOYSA-N	423.221	5.751	50	30	HKGC	in-vitro
CC(C)(C)[Si](C)(C)O[C@H]1CC=C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	575231282	CBKCVNIAWQFPNS-VGEQJFGGSA-N	402.695	6.621	50	30	HKGC	in-vitro
CC1=C(C#N)[C@H](c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C2=C(CCCC2=O)N1	1032279	YGTPXQWOEKJFPT-HXUWFJFHSA-N	414.383	5.337	50	30	HKGC	
Cc1cc(C)nc(N/C=C(\C#N)C(=O)c2cccc(CSc3ccccc3)c2)n1	2142283	FTWQHCULAXXMTB-XSFVSMFZSA-N	400.507	5.088	50	30	HKGC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNc1c(Cl)cccc1Cl	1033293	FYFALWVOCJEXCR-UHFFFAOYSA-N	414.651	5.506	50	30	HKGC	
O=C(NNc1cc(C(F)(F)F)ccc1Cl)c1cccnc1Oc1ccccc1	4325175	FTRHQUQNQPHSRS-UHFFFAOYSA-N	407.779	5.303	50	30	HKGC	
O=C(NN=Cc1cccc(C(F)(F)F)c1)c1cc2c(s1)-c1ccccc1CC2	13142503	YTVZLFNXDWIOAZ-UHFFFAOYSA-N	400.425	5.296	50	30	HKGC	aggregator
Cc1ccc(C(=O)OCCCl)cc1/N=N/c1c(O)c(C(=O)O)cc2ccccc12	111893807	CQUZBRWOZHEVIF-WCWDXBQESA-N	412.829	5.363	50	30	HKGC	
CC(C)(C)c1csc(-c2ccc(/C=C(\C#N)C(=O)c3ccc(Cl)cc3)cc2)n1	4350804	SGTGVIGUVCBPPQ-LDADJPATSA-N	406.938	6.551	50	30	HKGC	
CC1=C(C#N)[C@@H](c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C2=C(CCCC2=O)N1	1032275	YGTPXQWOEKJFPT-FQEVSTJZSA-N	414.383	5.337	50	30	HKGC	
CC(C)[C@@](Cl)(SS[C@](Cl)(C(C)C)C(Cl)Cl)C(Cl)Cl	223510168	KYZHLABRSARJRB-NXEZZACHSA-N	413.090	7.157	50	30	HKGC	
O=C(NN=C1CC2(c3ccccc31)C1CC3CC(C1)CC2C3)Nc1ccc(Cl)cc1	2265279091	YMEABMHHAOQRPY-UHFFFAOYSA-N	419.956	5.963	50	30	HKGC	
Cc1cc(C(=O)/C(C#N)=C/Nc2cccc(OC(F)(F)F)c2)c(C(F)(F)F)o1	1046781	DKPKSJMWNNANTD-CSKARUKUSA-N	404.266	5.208	50	30	HKGC	
C/C(C=O)=C/C=C/C(C)=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	148367419	NWTNEJKLBGVUCX-VKVCEBNCSA-N	411.505	5.628	50	30	HKGC	
ClC(Cl)CCOP(OCCC(Cl)Cl)OCCC(Cl)Cl	100121555	YYGOUFATEIDSCQ-UHFFFAOYSA-N	414.908	5.845	50	30	HKGC	
Cl[C@H](CCC[C@@H](Cl)CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl	199863105	JYHPDWPVJVUZHF-RNFRBKRXSA-N	403.819	6.892	50	30	HKGC	
CCOC(=O)/C(C#N)=C1\C=C(/C=C2\Sc3ccc(Cl)cc3N2CC)CCC1	39440185	NEDYJWOSLKGDJL-HXYWDIAQSA-N	400.931	5.607	50	30	HKGC	
CCCCCCCCCCCCCCCc1cccc(O[C@H](CC)C(=O)Cl)c1	100306323	ZTVBCGCJXWTUIA-XMMPIXPASA-N	409.054	8.243	50	30	HKGC	
N#CC(C#N)=C/C=C(/Sc1ccc(Br)cc1)c1ccc(Cl)cc1	12366748	HPJOYGDOYMAMDL-VCHYOVAHSA-N	401.716	6.209	50	30	HKGC	
Cl[C@@H](CCC[C@@H](Cl)CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl	199863075	JYHPDWPVJVUZHF-KNVOCYPGSA-N	403.819	6.892	50	30	HKGC	
Cc1c(C)c(C)c(CSCC(=O)N/N=C/c2ccc(Cl)c(Cl)c2)c(C)c1C	3157746	LICJVZINOAVOKW-PGGKNCGUSA-N	423.409	5.919	50	30	HKGC	
Cc1c(C)c(C)c(CSc2nnc(/C(C#N)=C/c3cccs3)n2C)c(C)c1C	4322460	YYVWEPVHQRLOHK-VCHYOVAHSA-N	408.596	5.775	50	30	HKGC	
CC(C)CCC[C@](C)(OO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118912843	HYNNOUOGQPRXDQ-APGJSSKUSA-N	418.662	7.001	50	30	HKGC	
CCCCCC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)[C@H](Cl)CC	95829429	FQHWVRPELKNIHV-SWLSCSKDSA-N	400.859	5.500	50	30	HKGC	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB([C@H](Cl)CCCO[Si](C)(C)C(C)(C)C)O[C@@]12C	1565503746	JFVPBGFDVMMYCU-YNIGFRRXSA-N	400.872	5.663	50	30	HKGC	
CCCCC[C@@H](O[Si](C)(C)C)[C@H](C/C=C/CCCCCCCC(=O)OC)OC	195810589	MFAQJJHSPYTDNA-GEXWHNDNSA-N	414.703	6.652	50	30	HKGC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNc1cc(Cl)cc(Cl)c1	1033378	SEMIJTPGJZFQIV-UHFFFAOYSA-N	414.651	5.506	50	30	HKGC	
O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1cc2ccc3ccccc3c2s1	1041354	JHGJLVYLGVZYOJ-UHFFFAOYSA-N	415.301	5.436	50	30	HKGC	
O=C(N/N=C/c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	3138734	SKXDLLGGOQMREO-KTZMUZOWSA-N	409.717	5.533	50	30	HKGC	
N#C/C(=C\Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(OC(F)(F)F)cc1	2142147	QZQBKELOVKHNON-PKNBQFBNSA-N	401.171	5.594	50	30	HKGC	
C=C(C=O)CC[C@@H]1C(=C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@](C)(C(=O)O)CCC[C@]12C	32138310	NTDJBAOUNYDJKY-YVIAOSTFSA-N	424.537	5.221	50	30	HKGC	
N#C/C(=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)C(=O)c1ccc(Cl)cc1	8648413	ZNKIUVUHLVSXFC-QGOAFFKASA-N	422.267	6.002	50	30	HKGC	
O=C(NN(Cc1c(F)cccc1Cl)c1ccccc1)c1cccc(C(F)(F)F)c1	3118267	LPTWQWFAVMJABS-UHFFFAOYSA-N	422.809	5.850	50	30	HKGC	
CCN(CC)C(=O)c1ccc([C@H](O)c2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1	197464360	GEUFTNGXEFKADZ-QFIPXVFZSA-N	413.634	5.634	50	30	HKGC	
CCCCCC[C@@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)[C@@H](Cl)CC	95829431	FQHWVRPELKNIHV-DOMZBBRYSA-N	400.859	5.500	50	30	HKGC	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB([C@@H](Cl)CCCO[Si](C)(C)C(C)(C)C)O[C@]12C	1565503745	JFVPBGFDVMMYCU-WDHIOAMHSA-N	400.872	5.663	50	30	HKGC	
N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(F)cc1	8626710	LHKAWZHFBXQXOB-MDZDMXLPSA-N	417.284	5.321	50	30	HKGC	
CCCCCCCCCCCCCCCC(=O)OCCCCO[Si](C)(C)C	195772250	AAAFOEISWBVBPV-UHFFFAOYSA-N	400.720	7.643	50	30	HKGC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNc1ccccc1C(F)(F)F	1031135	TVVUXENDWRJGMC-UHFFFAOYSA-N	413.758	5.218	50	30	HKGC	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]3C[C@@H](Cl)[C@@]2(Cl)C1	2265351987	WHAKDGMWDANYNR-UVSIJDHLSA-N	401.374	5.109	50	30	HKGC	
O=C(NN=Cc1ccccc1Oc1ccc(F)cc1)c1ccc(C(F)(F)F)cc1	254393058	BNGZBZMSQMGLPC-UHFFFAOYSA-N	402.347	5.401	50	30	HKGC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNc1ccc(C(C)(C)C)cc1	1033380	JDLFTARDAASNSV-UHFFFAOYSA-N	401.869	5.497	50	30	HKGC	
Brc1cc(C(Br)Br)c(Br)s1	100181664	PZYXTWFXPPWJJK-UHFFFAOYSA-N	413.754	5.062	50	30	HKGC	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@@H]4[C@@H]3C[C@@H](Cl)[C@@]2(Cl)C1	2265351988	WHAKDGMWDANYNR-VIUKAKDESA-N	401.374	5.109	50	30	HKGC	
O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1cccnc1Oc1ccccc1	4300133	OWWLWMWPXJXAHX-UHFFFAOYSA-N	408.672	5.591	50	30	HKGC	
c1ccc([P+](Cc2ccc3ccccc3n2)(c2ccccc2)c2ccccc2)cc1	59910319	WSTLGSQXIQQCJZ-UHFFFAOYSA-N	404.473	5.729	50	30	HKGC	
CCCCC[C@H](O[Si](C)(C)C)[C@H](C/C=C/CCCCCCCC(=O)OC)OC	195810588	MFAQJJHSPYTDNA-NFOCWETJSA-N	414.703	6.652	50	30	HKGC	
C[C@H]1CC(C)(C)N(CCOC(=O)Nc2ccccc2)c2ccc(C=C(C#N)C#N)cc21	5141772	JWGCHIPZBXVFQZ-SFHVURJKSA-N	414.509	5.458	50	30	HKGC	
CSc1sc(C(=O)N/N=C/c2ccccc2)c2c1C1(CCC2)SCCS1	2155066	DXRWQTRJEZALGK-UDWIEESQSA-N	420.650	5.203	50	30	HKGC	
BrCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1	91365911	VVCLKPGOGFZAHN-UHFFFAOYSA-N	403.323	5.618	50	30	HKGC	
C[C@@H]1C(=O)C[C@H]2C[C@@H]1OO[C@]2(C)/C=C\c1ccc(C(F)(F)F)cc1C(F)(F)F	299803371	LRTRTVPZZJAADL-LXUSWFBUSA-N	408.338	5.442	50	30	HKGC	
CC1(C)CC(C)(C)c2cc3cc(c2C(C)(C)CC3(C)C)C(C)(C)CC(C)(C)OO1	100073136	IAXUDIBBKCQTRG-UHFFFAOYSA-N	400.647	7.500	50	30	HKGC	
C[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](C)Cl	199689696	OHUUTVWYFJSZRF-PFLYUMDMSA-N	417.846	5.885	50	30	HKGC	
CCCCCCCCCCCC(=O)OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	195793583	FPYKFOLJVLTPBS-HXUWFJFHSA-N	418.767	6.522	50	30	HKGC	
N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1	2158125	XUCOCTJQRNKCHG-PKNBQFBNSA-N	418.724	6.080	50	30	HKGC	
CCCCCCCCCCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	195793579	FPYKFOLJVLTPBS-FQEVSTJZSA-N	418.767	6.522	50	30	HKGC	
CCCCCCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C	195939690	VRFCOIJWJMSSBP-UHFFFAOYSA-N	408.880	6.840	50	30	HKGC	
BrCCCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1	238790234	ABARBWMXEJFJLX-UHFFFAOYSA-N	413.339	5.278	50	30	HKGC	
CCCCC[C@@H](O[Si](C)(C)C)[C@@H](C/C=C/CCCCCCCC(=O)OC)OC	195777509	MFAQJJHSPYTDNA-GZOPEWEZSA-N	414.703	6.652	50	30	HKGC	
Cc1cc(Cl)ccc1NC(=S)NNC(=O)c1sc2ccccc2c1Cl	1026712	QYUZDCYIYFWRAC-UHFFFAOYSA-N	410.351	5.148	50	30	HKGC	
CC(C)COC(=O)c1ccccc1SSc1ccccc1C(=O)OCC(C)C	44712476	ZHMPSNIPJWEEHZ-UHFFFAOYSA-N	418.580	6.112	50	30	HKGC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNc1cc(Cl)ccc1Cl	1030870	XGLKNLXZXARMBG-UHFFFAOYSA-N	414.651	5.506	50	30	HKGC	
Oc1ccc2ccccc2c1/N=N/c1ccc(CN(CCCl)CCCl)cc1	5935155	YPBIIGUMIVSYKI-OCOZRVBESA-N	402.325	6.240	50	30	HKGC	
CCCCCCCCCCCCCCc1cc(Cl)ccc1OCC(=O)Cl	100340276	VPBWHKSVCFGLLI-UHFFFAOYSA-N	401.418	7.728	50	30	HKGC	
N#C/C(=C\c1sccc1Oc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	1038584	QGRLTELAUYRIIC-SFQUDFHCSA-N	401.896	5.532	50	30	HKGC	
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(/C(C#N)=C/c2ccccn2)cc1	4305716	MGKKMKXAPBHGHA-HMMYKYKNSA-N	406.445	5.362	50	30	HKGC	
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@@H]4[C@H]3C[C@@H](Cl)[C@@]2(Cl)C1	2265351984	WHAKDGMWDANYNR-LIOXKQMPSA-N	401.374	5.109	50	30	HKGC	
CC(C)CCC[C@@](C)(OO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	59760542	HYNNOUOGQPRXDQ-KIAYPANYSA-N	418.662	7.001	50	30	HKGC	
Clc1ccc(/C(=C/CBr)c2ccc(-c3ccc(Cl)cc3)cc2)cc1	111906248	UHMITVQUNZOQJG-FYJGNVAPSA-N	418.161	7.487	50	30	HKGC	
CC(=O)N1CCO[C@@H]2c3cc(O[Si](C(C)C)(C(C)C)C(C)C)ccc3CC[C@H]21	198119627	XZZQCTZCKHVBLF-DHIUTWEWSA-N	403.639	5.476	50	30	HKGC	in-vitro
N#C/C(=C\c1ccc(OCc2nc(-c3ccsc3)no2)cc1)C(=O)c1cccs1	12369066	TVXWCBRREHHYGO-MHWRWJLKSA-N	419.487	5.228	50	30	HKGC	
CCOC1CCN(CCCn2c3ccccc3c3ccc(C(=O)CCl)cc32)CC1	604971334	FXYHBURKYGOAKV-UHFFFAOYSA-N	412.961	5.107	50	30	HKGC	
Cc1cccc(P(c2ccccc2C)c2ccccc2C2=N[C@@H](C(C)(C)C)CO2)c1	100133357	RGHJXCQBMQGRNY-GOWJNXQMSA-N	415.517	5.253	50	30	HKGC	
N#C/C(=C\c1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1	12369036	AYBKHLWQKIGBDB-OQLLNIDSSA-N	417.839	6.877	50	30	HKGC	
CCCCCCCCCCCCCCCCCCCCI	111339930	UYBWORFIJZQKEP-UHFFFAOYSA-N	408.452	8.463	50	30	HKGC	
Clc1ccc(/C(=C\CBr)c2ccc(-c3ccc(Cl)cc3)cc2)cc1	111906244	UHMITVQUNZOQJG-BKUYFWCQSA-N	418.161	7.487	50	30	HKGC	
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@@H]4[C@@H]3C[C@@H](Cl)[C@@]2(Cl)C1	2265351990	WHAKDGMWDANYNR-YEXIHGBMSA-N	401.374	5.109	50	30	HKGC	
O=C(Cl)c1ccc(-c2nc3c(-c4ccccc4)c(-c4ccccc4)ccc3[nH]2)cc1	50860811	JUOPCILRQZOUPU-UHFFFAOYSA-N	408.888	6.943	50	30	HKGC	
CCCCCC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)[C@@H](Cl)CC	95829433	FQHWVRPELKNIHV-WFASDCNBSA-N	400.859	5.500	50	30	HKGC	
CCO[Si](CCCCCCCCCCCO[Si](C)(C)C)(OCC)OCC	199895064	XUZQUCMVBQUARF-UHFFFAOYSA-N	406.756	6.397	50	30	HKGC	
Cc1cc([C@H](Br)c2cc(Cl)ccc2F)c(C)cc1Br	70472110	KMTIJBFOBDHQCA-HNNXBMFYSA-N	406.520	6.343	50	30	HKGC	
CCCS/C(Nc1cccc(OC)c1)=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1	59602868	UKQDXADLEGUSTE-HNENSFHCSA-N	422.959	5.070	50	30	HKGC	
c1ccc([P+](Cc2ccnc3ccccc23)(c2ccccc2)c2ccccc2)cc1	103837030	DONXAHPFFSWOTD-UHFFFAOYSA-N	404.473	5.729	50	30	HKGC	
CCCCOc1cc(CBr)c(OCCCC)cc1CBr	60290471	BUVBOWIHOSQPQT-UHFFFAOYSA-N	408.174	5.834	50	30	HKGC	
N#C/C(=C\c1ccccc1Sc1ccc(Cl)cc1)S(=O)(=O)c1ccccn1	1037615	KUKMSTXYWGZWIX-QGOAFFKASA-N	412.923	5.225	50	30	HKGC	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C[C@@H](Cl)[C@@]2(Cl)C1	2265351985	WHAKDGMWDANYNR-NOMSFGAGSA-N	401.374	5.109	50	30	HKGC	
C=C[Si](C)(C)O[Si](CCCCCC)(O[Si](C)(C)C=C)O[Si](C)(C)C=C	195812039	QBFMFGFJRBYQFF-UHFFFAOYSA-N	416.859	6.346	50	30	HKGC	
CCN(CC)C(=O)c1ccc([C@@H](O)c2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1	197464373	GEUFTNGXEFKADZ-JOCHJYFZSA-N	413.634	5.634	50	30	HKGC	
O=C(Cl)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	31302630	FPBMIAQHNZESKZ-UHFFFAOYSA-N	424.154	7.137	50	30	HKGC	
N#C/C(=C\c1ccc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1	1039083	PQSDNSOFCQLFSA-VGOFMYFVSA-N	406.212	5.351	50	30	HKGC	
O=C(NN=Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1ccc(Cl)cc1	2265279545	NMMGVMHARWOCIA-UHFFFAOYSA-N	403.791	5.185	50	30	HKGC	
CC(C)CCC[C@](C)(OO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118912844	HYNNOUOGQPRXDQ-GVPYTFFNSA-N	418.662	7.001	50	30	HKGC	
CC1=C2CC[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@]2(C)CCC1=O	196222495	JSPJXXGWRUQMIG-BDYUSTAISA-N	418.653	5.411	50	30	HKGC	
N#CC(C#N)=C/C=C(/Sc1nc2ccccc2s1)c1ccc(Br)cc1	13465881	MTWJVOGOLYAWDL-LICLKQGHSA-N	424.348	6.166	50	30	HKGC	
O=C(Cc1ccccc1)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1	254868956	YAGHPLMGERESJE-UHFFFAOYSA-N	413.304	5.265	50	30	HKGC	
Cc1cccc(C(=O)OOC(C)(C)CCC(C)(C)OOC(=O)c2cccc(C)c2)c1	113113554	UNKQAWPNGDCPTE-UHFFFAOYSA-N	414.498	5.518	50	30	HKGC	
C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)CO[Si](C)(C)C	195788072	DCRQMOJXJXVZFC-UHFFFAOYSA-N	424.879	5.379	50	30	HKGC	
N#C/C(=C\c1ccc(C(F)(F)F)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	1044646	MUTGQLMTTLGQSV-LFIBNONCSA-N	411.339	5.865	50	30	HKGC	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCl	85903628	SHDKPHGPBNHILS-UHFFFAOYSA-N	415.190	10.998	50	30	HKGC	
CCCCCC[C@@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)[C@H](Cl)CC	95829427	FQHWVRPELKNIHV-IUODEOHRSA-N	400.859	5.500	50	30	HKGC	
CCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	111880942	OQEABNOHTWQPFI-UHFFFAOYSA-N	417.597	7.511	50	30	HKGC	
Cc1ccc(C(=O)NNc2ncnc3cc(-c4ccc(C(C)(C)C)cc4)sc23)cc1	4324157	GXZAGCVSUKJGLF-UHFFFAOYSA-N	416.550	5.721	50	30	HKGC	
CCC(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	195787954	UJQYSULRVHITNL-SFHVURJKSA-N	402.768	6.794	50	30	HKGC	in-vitro
COC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1	195792756	DJPQQPSBLOWFTI-QFIPXVFZSA-N	413.634	5.252	50	30	HKGC	
CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)O[Si](C)(C)C	196537616	LELLRCRBJWZFTD-XFNXTXSFSA-N	420.666	6.004	50	30	HKGC	
CC1=CC(=C(C#N)C#N)C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)O1	59568900	DTZWGKCFKSJGPK-VOTSOKGWSA-N	411.549	6.030	50	30	HKGC	
O=C(COc1ccccc1CSc1ccc(Cl)cc1)N/N=C\c1cccs1	4697027	OQLVQUUFFQBFLJ-UUYOSTAYSA-N	416.955	5.223	50	30	HKGC	
O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1Oc1ccccc1	4377224	VRRJFOORURUTMG-FSJBWODESA-N	401.249	5.255	50	30	HKGC	
C[Si](C)(C)Oc1c(Br)cc(Br)cc1Br	195797513	DPLVCJQKKTYFED-UHFFFAOYSA-N	402.984	5.188	50	30	HKGC	
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)C(Cl)Cl)cc1	111471826	HVRZGDODADLEAH-UHFFFAOYSA-N	423.630	5.077	50	30	HKGC	
BrCc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1	28817803	PDMCFFPNVJVAOC-UHFFFAOYSA-N	402.295	5.768	50	30	HKGC	
CCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCC	113332708	MYHUVPFQXXOTBI-UHFFFAOYSA-N	402.572	7.489	50	30	HKGC	
CCN(CCOc1ccc(C2CCCCC2)cc1)c1ccc(C=C(C#N)C#N)c(C)c1	5139596	NQAJBKZEQYYFGK-UHFFFAOYSA-N	413.565	6.379	50	30	HKGC	
O=C(NN=Cc1ccccc1C(F)(F)F)c1[nH]c2ccccc2c1-c1ccccc1	254624357	QLMFWFCLVYJDSW-UHFFFAOYSA-N	407.395	5.618	50	30	HKGC	
N#C/C(=C\c1cccn1-c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1	1039632	VMBCBFZHTYLYEC-XDHOZWIPSA-N	403.290	5.122	50	30	HKGC	
Cl[C@@H](CCC[C@H](Cl)CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl	199863048	JYHPDWPVJVUZHF-BQBZGAKWSA-N	403.819	6.892	50	30	HKGC	
N#C/C(=C\c1ccc(C(F)(F)F)cc1)c1ccc(Oc2ncccc2[N+](=O)[O-])cc1	1024990	YJQIMEHWYPXVHG-FOWTUZBSSA-N	411.339	5.865	50	30	HKGC	
C[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](C)Cl	299754754	OHUUTVWYFJSZRF-KKXPUDLDSA-N	417.846	5.885	50	30	HKGC	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB([C@H](Cl)CCCO[Si](C)(C)C(C)(C)C)O[C@]12C	1565503744	JFVPBGFDVMMYCU-DYWWHBPLSA-N	400.872	5.663	50	30	HKGC	
CCN(CCOc1ccccc1C1CCCCC1)c1ccc(C=C(C#N)C#N)c(C)c1	5139598	FGBPLWBOJNYWTG-UHFFFAOYSA-N	413.565	6.379	50	30	HKGC	
Cc1c(C)c(C)c(C(=O)CCc2cccc(NC(=O)C(Cl)Cl)c2)c(C)c1C	1048143	BSKUEKIGUPUAFB-UHFFFAOYSA-N	406.353	5.786	50	30	HKGC	
C[C@@H]1CC(C)(C)N(CCOC(=O)Nc2ccccc2)c2ccc(C=C(C#N)C#N)cc21	5141591	JWGCHIPZBXVFQZ-GOSISDBHSA-N	414.509	5.458	50	30	HKGC	
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C[C@@H](Cl)[C@@]2(Cl)C1	2265351986	WHAKDGMWDANYNR-QEJDBJEXSA-N	401.374	5.109	50	30	HKGC	
CCCCC[C@@H](/C=C/C1=C(C/C=C\CCCC(=O)OC)C(=O)CC1)O[Si](C)(C)C	195794144	XTDWVPYHPNOUGG-LDZYFAAPSA-N	420.666	6.292	50	30	HKGC	
CC(C)(C)c1cc(Pc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1	100073417	ICFJFBGAFIUVKS-UHFFFAOYSA-N	410.626	7.506	50	30	HKGC	
CC(C)[C@](Cl)(SS[C@@](Cl)(C(C)C)C(Cl)Cl)C(Cl)Cl	223510062	KYZHLABRSARJRB-UWVGGRQHSA-N	413.090	7.157	50	30	HKGC	
CCOC(=O)N(/N=C/c1sc2ccccc2c1C)SC(Cl)(Cl)Cl	2158953	ALOXGHFWCJPBBH-QGMBQPNBSA-N	411.763	5.978	50	30	HKGC	
CCCc1c(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)cnn1-c1ccccc1	1032892	JPXGETFDPUTVGA-UHFFFAOYSA-N	422.838	5.254	50	30	HKGC	
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]3C[C@@H](Cl)[C@@]2(Cl)C1	2265351989	WHAKDGMWDANYNR-WNYILOLCSA-N	401.374	5.109	50	30	HKGC	
ClC1=C(Cl)[C@]2(Cl)[C@H]3C[C@H](Cl)[C@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl	111859072	BIWJNBZANLAXMG-IQEDOFJGSA-N	409.782	5.683	50	30	HKGC	
C[Si](OCCc1ccccc1)(OCCc1ccccc1)OCCc1ccccc1	195766710	RIZBYEUQGWNDEQ-UHFFFAOYSA-N	406.598	5.333	50	30	HKGC	
C[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](C)Cl	299754753	OHUUTVWYFJSZRF-JTJUIPFTSA-N	417.846	5.885	50	30	HKGC	
CCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCC	31622678	GXPQTGLOKRVDNN-UHFFFAOYSA-N	416.612	5.546	50	30	HKGC	
O=C(N/N=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(C(F)(F)F)cc1Cl	3467795	YRPRFCQALTUNNF-KTZMUZOWSA-N	409.717	5.533	50	30	HKGC	
CN1/C(=C/C=C(C#N)/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21	39440328	CTUGSQAXEYCJJY-UHFFFAOYSA-N	408.569	6.010	50	30	HKGC	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1	12369035	CSYFQDDNWQDCPB-XNTDXEJSSA-N	417.839	6.877	50	30	HKGC	
CCC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Cl)c(C(C)(C)CC)c1	5818957	UNNQMDKLFWFUES-UHFFFAOYSA-N	417.933	7.141	50	30	HKGC	
CC(C)[C@@](Cl)(SS[C@@](Cl)(C(C)C)C(Cl)Cl)C(Cl)Cl	223510112	KYZHLABRSARJRB-AOOOYVTPSA-N	413.090	7.157	50	30	HKGC	
N#Cc1ccc(-c2c(NC(=O)C(Cl)Cl)oc(-c3cccs3)c2C#N)cc1	1049003	DOKGSADOAMYVEC-UHFFFAOYSA-N	402.262	5.161	50	30	HKGC	
CC(C)CCC[C@@](C)(OO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	59760540	HYNNOUOGQPRXDQ-MGNSQDQZSA-N	418.662	7.001	50	30	HKGC	
CC(C)(C)c1ccc(-c2noc(C(=O)N/N=C/c3c(Cl)cccc3Cl)n2)cc1	3119815	ZWQWMIVHVZGTQS-FOKLQQMPSA-N	417.296	5.105	50	30	HKGC	
CCCCCCCCCCCC[N+](C)(C)CCC[Si](OCC)(OCC)OCC	195765989	RFFJATPIJKQCKS-UHFFFAOYSA-N	418.759	6.422	50	30	HKGC	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB([C@@H](Cl)CCCO[Si](C)(C)C(C)(C)C)O[C@@]12C	1565503747	JFVPBGFDVMMYCU-ZPFYTHJMSA-N	400.872	5.663	50	30	HKGC	
CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCBr)cc1)c1ccccc1	33848713	CJOZMESSODTFHQ-VHXPQNKSSA-N	423.350	6.535	50	30	HKGC	
N#C/C(=C\c1c(F)cccc1Cl)c1nn(-c2ccccc2)c(-n2cccc2)c1C#N	8616856	JJTUXASHJHPLCL-DTQAZKPQSA-N	413.843	5.391	50	30	HKGC	
N#C/C(=C\c1ccc(C(F)(F)F)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1	2158473	KIRIDAFTJMGJSR-CPNJWEJPSA-N	413.826	7.002	50	30	HKGC	
O=P(Cl)(Cl)OCC(CCl)(CCl)COP(=O)(Cl)Cl	100370076	TZPHRHGGIAEPLI-UHFFFAOYSA-N	406.781	5.655	50	30	HKGC	
C[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H](C)Cl	299754752	OHUUTVWYFJSZRF-DVVDWTNMSA-N	417.846	5.885	50	30	HKGC	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@@H]4[C@H]3C[C@@H](Cl)[C@@]2(Cl)C1	2265351991	WHAKDGMWDANYNR-ZFOUZFEASA-N	401.374	5.109	50	30	HKGC	
CCCCCCCCCCCCCCCc1cccc(O[C@@H](CC)C(=O)Cl)c1	100306322	ZTVBCGCJXWTUIA-DEOSSOPVSA-N	409.054	8.243	50	30	HKGC	
Cc1cc([C@@H](Br)c2cc(Cl)ccc2F)c(C)cc1Br	70472111	KMTIJBFOBDHQCA-OAHLLOKOSA-N	406.520	6.343	50	30	HKGC	
C[Si](C)(C)[Si](C)(C)O[Si](C)(C)[Si](C)(C)O[Si](C)(C)[Si](C)(C)C	196737848	CIZMYSRYIROUPM-UHFFFAOYSA-N	411.004	5.752	50	30	HKGC	
Cc1c(O)ccc2c1Oc1c(ccc(O)c1C)C21OC(=O)c2c(N=C=S)cccc21	200851815	CSJZKQBAWGPTBV-UHFFFAOYSA-N	417.442	5.017	50	30	HKGC	
CCCCC[C@H](O[Si](C)(C)C)[C@@H](C/C=C/CCCCCCCC(=O)OC)OC	195777503	MFAQJJHSPYTDNA-CNSGQEJNSA-N	414.703	6.652	50	30	HKGC	
C[Si](C)(C)C([Si](C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	195800588	YJSZROHQTUWCBS-UHFFFAOYSA-N	421.693	6.104	50	30	HKGC