smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)CC1(CBr)CC1	85051020	IRYVJOIDAYZTKK-UHFFFAOYSA-N	191.112	3.208	50	20	AGGD	
CCC[C@@H](CCl)CCSC	131894766	AUEUCLCVWNFUKO-MRVPVSSYSA-N	180.744	3.395	50	20	AGGD	
CCC[C@H](C)[C@@H](C)CBr	224008449	SVGBVSQMWCAWIT-YUMQZZPRSA-N	193.128	3.454	50	20	AGGD	
CC[C@@H](C)C(C)(C)CBr	87177045	VFKRRIBSUZCYSM-SSDOTTSWSA-N	193.128	3.454	50	20	AGGD	
C[C@H]1C[C@@H](Br)CC[C@H]1C	82838402	OXCPCCLGUDBVKI-CSMHCCOUSA-N	191.112	3.206	50	20	AGGD	
C[C@@H](CCl)COCCC(C)(C)C	85319362	LELFQFCRDJVTOO-VIFPVBQESA-N	192.730	3.314	50	20	AGGD	
C=C[C@](C)(CCl)CCC	167320963	UBMKKHONCFHYCR-QMMMGPOBSA-N	146.661	3.218	50	20	AGGD	
ClCC1(C2CCCC2)CC1	130011596	JKVAVMFLUOQCPR-UHFFFAOYSA-N	158.672	3.196	50	20	AGGD	
CC[C@@H](C)[C@@H](C)CBr	85663547	ZOMSTPBAJSHBBU-RQJHMYQMSA-N	179.101	3.064	50	20	AGGD	
C[C@@H](CCl)Cc1ccccc1F	82764980	VEHFFKDUOWGHLV-MRVPVSSYSA-N	186.657	3.243	50	20	AGGD	
C=CC[C@H](CCl)[C@@H](C)CC	306960396	ZAJHZPIMWVJCHH-DTWKUNHWSA-N	160.688	3.464	50	20	AGGD	
CC(C)C[C@]1(CCl)CCO[C@H]1C	127423374	DWZDLDSJGUMGJY-UWVGGRQHSA-N	190.714	3.067	50	20	AGGD	
Cc1cc(F)c(CCl)c(F)c1	307020967	CXUSOAHUFFVMAL-UHFFFAOYSA-N	176.593	3.012	50	20	AGGD	in-vitro
CO[C@@H]1CCCC[C@H]1[C@H](C)CCl	306518627	BMKNICLVOGPCQJ-KXUCPTDWSA-N	190.714	3.067	50	20	AGGD	
CC[C@H](C)[C@@]1(CCl)CCO[C@H]1C	253214119	CFMHEXHRTGZWDF-GUBZILKMSA-N	190.714	3.067	50	20	AGGD	
C=CC[C@@H](CCl)[C@H](C)CC	306960395	ZAJHZPIMWVJCHH-BDAKNGLRSA-N	160.688	3.464	50	20	AGGD	
C[C@H](CCl)C[Si](C)(C)C	199234098	YQFWHIICMPQRDZ-SSDOTTSWSA-N	164.752	3.200	50	20	AGGD	
CCC[C@@H](C)[C@@H](C)CBr	224008397	SVGBVSQMWCAWIT-SFYZADRCSA-N	193.128	3.454	50	20	AGGD	
Cc1cc(C)cc(CCCCl)c1	60711213	XMLFPXSMMOMVNT-UHFFFAOYSA-N	182.694	3.475	50	20	AGGD	
CC[C@H](C)C1(CBr)CC1	87177095	JCIUOVDBJIITLO-ZETCQYMHSA-N	191.112	3.208	50	20	AGGD	
C[C@@H](CCl)C[C@@H]1CCC(C)(C)O1	166450411	WJPQWWAWAQNUNJ-BDAKNGLRSA-N	190.714	3.209	50	20	AGGD	
COC(C)(C)CC(C)(C)CCl	307652806	KJSJOMJFTAURSU-UHFFFAOYSA-N	178.703	3.067	50	20	AGGD	
C[C@@H](Cl)[C@H](C)c1ccccc1	59200583	SEUVTFCWARSJQR-DTWKUNHWSA-N	168.667	3.417	50	20	AGGD	
CC1(C)CCC[C@H]1CCl	78750338	VXHZVGRNBROXKC-ZETCQYMHSA-N	146.661	3.052	50	20	AGGD	
O=C=Nc1ccc(C2(F)CCC2)cc1	107271981	QCWINKCUCSHBMX-UHFFFAOYSA-N	191.205	3.003	50	20	AGGD	
Fc1cc(Cl)ccc1OCCl	306162319	MWVQYTCPAXSZJJ-UHFFFAOYSA-N	195.020	3.054	50	20	AGGD	
CCC(C)(C)CCCCl	104688091	XISJMBSZRDCOTN-UHFFFAOYSA-N	148.677	3.442	50	20	AGGD	
CCSCC[C@@H](CC)CCl	131897683	BTVFFJACKUOSBI-MRVPVSSYSA-N	180.744	3.395	50	20	AGGD	
CC[C@@H](CBr)CC(C)C	85052338	MSEWQYMTOKBUDN-MRVPVSSYSA-N	193.128	3.454	50	20	AGGD	
CC[C@](C)(CCl)C(C)C	87155636	HAJZFNFEBHOPNG-MRVPVSSYSA-N	148.677	3.298	50	20	AGGD	
CC(C)CC[C@]1(CCl)CCOC1	85045766	JIJZMWNSGFVVSB-SNVBAGLBSA-N	190.714	3.068	50	20	AGGD	
C[C@H](CCl)C[C@H]1CCC(C)(C)O1	166450492	WJPQWWAWAQNUNJ-DTWKUNHWSA-N	190.714	3.209	50	20	AGGD	
CC[C@H]1CCC[C@](C=O)(CCl)C1	307539537	YPKWVSZKBKVJMV-VHSXEESVSA-N	188.698	3.011	50	20	AGGD	
CCCC1(CCl)CCC1	85043187	RRKRJYBRXCVGGR-UHFFFAOYSA-N	146.661	3.196	50	20	AGGD	
C=CC[C@](C)(C=C)CBr	238803487	AQKIMWSYRCYOMY-QMMMGPOBSA-N	189.096	3.150	50	20	AGGD	
CC[C@H](C)[C@H](C)CBr	85663551	ZOMSTPBAJSHBBU-NKWVEPMBSA-N	179.101	3.064	50	20	AGGD	
CC[C@H](CBr)C1CCC1	161637860	QLJZYLCBDRRQTR-SSDOTTSWSA-N	191.112	3.208	50	20	AGGD	
CCCCC[C@H](C)OC(=O)Cl	167763865	NAPYPXWLUOEKEO-ZETCQYMHSA-N	178.659	3.331	50	20	AGGD	in-vitro
CCCC(C)(C)CBr	83822194	XBIKVNYYPQKIIO-UHFFFAOYSA-N	179.101	3.208	50	20	AGGD	
ClCCC[C@@H]1C[C@H]2CC[C@H]1C2	251416102	RRVZWCUFFCQPBR-BBBLOLIVSA-N	172.699	3.442	50	20	AGGD	
CC[C@](C)(CCl)CCSC	131890699	XLFDYCRGIWYMKO-QMMMGPOBSA-N	180.744	3.395	50	20	AGGD	
O=C/C=C/CC1CCCCCC1	238676338	VQVVDQRXMYBHLO-AATRIKPKSA-N	166.264	3.102	50	20	AGGD	
CC[C@@]1(CCl)CC=CCC1	307038663	HJZXYMQQUFHIFH-SECBINFHSA-N	158.672	3.362	50	20	AGGD	
CC[C@H](CCl)C(C)(C)C	162481321	JRKORFYBWIWXNE-SSDOTTSWSA-N	148.677	3.298	50	20	AGGD	
C[C@H](CCl)c1ccccc1F	78946208	ZFQPMZBTSSHXQL-SSDOTTSWSA-N	172.630	3.168	50	20	AGGD	
CC(C)c1[nH]nc(C2CC2)c1CCl	409439974	LFPBGFMXGRBEBX-UHFFFAOYSA-N	198.697	3.149	50	20	AGGD	
CO[C@@H]1CCCC[C@@H]1[C@H](C)CCl	306518633	BMKNICLVOGPCQJ-OPRDCNLKSA-N	190.714	3.067	50	20	AGGD	
C=CCCC[C@H](F)CBr	585142464	GTLRAODHJGYGOM-ZETCQYMHSA-N	195.075	3.076	50	20	AGGD	
CC[C@@](C)(CBr)C1CC1	166833203	VFNCLPGJLNFZPC-QMMMGPOBSA-N	191.112	3.208	50	20	AGGD	
ClCC1(Cc2cccs2)CC1	85043249	CSQQLFJWPHZEPG-UHFFFAOYSA-N	186.707	3.310	50	20	AGGD	
C[C@@H]1CC[C@@H](Cl)C[C@H]1C	251679072	GTEAJABXKIWBQR-BWZBUEFSSA-N	146.661	3.050	50	20	AGGD	
C[C@@H]1CC[C@@H](CC(C)(C)CCl)O1	232061115	VRQAACFXZUONMV-BDAKNGLRSA-N	190.714	3.209	50	20	AGGD	
CCc1ccc(CCCCl)s1	60711314	GIFNLHXVQGIWDU-UHFFFAOYSA-N	188.723	3.482	50	20	AGGD	
CC[C@@](C)(CCl)C1CC1	156219780	VLPDILMGXFETHE-QMMMGPOBSA-N	146.661	3.052	50	20	AGGD	
CC[C@@H](CCl)CCCSC	131899008	FOBIGALAVVQRSU-MRVPVSSYSA-N	180.744	3.395	50	20	AGGD	
CCOCCCC(C)(C)CCl	85042804	LDWJFHBRRJWTGC-UHFFFAOYSA-N	178.703	3.068	50	20	AGGD	
CC[C@H](CBr)C(C)(C)C	147793856	NDTQXYWHYRAADY-SSDOTTSWSA-N	193.128	3.454	50	20	AGGD	
C=C(CCl)c1ccccc1C	104688701	HNTGSVKJAGNZNO-UHFFFAOYSA-N	166.651	3.247	50	20	AGGD	
CC[C@H](C)[C@]1(CCl)CCO[C@H]1C	253214120	CFMHEXHRTGZWDF-LPEHRKFASA-N	190.714	3.067	50	20	AGGD	
CC(C)CC[C@@H](C)CBr	82770374	VUPHYDDJZBCNEX-MRVPVSSYSA-N	193.128	3.454	50	20	AGGD	
Cc1cccc(CCl)c1Cl	96301163	JZHJDKCFOSYOSS-UHFFFAOYSA-N	175.058	3.387	50	20	AGGD	
C[Si](C)(C)CC1(CCl)CC1	230928982	VJCMBCQTLKKCQW-UHFFFAOYSA-N	176.763	3.344	50	20	AGGD	
CC(C)CCOCCCCCl	43640770	NXOLIKDKFXYQLF-UHFFFAOYSA-N	178.703	3.068	50	20	AGGD	
CC(C)CC1(CCl)CCC1	85043116	XNMKVFOBPBWLCH-UHFFFAOYSA-N	160.688	3.442	50	20	AGGD	
CC(C)CC1(CCl)CCOCC1	85043044	BXGOWWYDDXGRKN-UHFFFAOYSA-N	190.714	3.068	50	20	AGGD	
Fc1cc(F)cc(CCCCl)c1	70651369	DZNCMZODDFFPBO-UHFFFAOYSA-N	190.620	3.136	50	20	AGGD	
CC(C)[C@@]1(CCl)C[C@@H]2C[C@@H]2C1	251316006	LIQGDBNDYMBRGK-ILWJIGKKSA-N	172.699	3.298	50	20	AGGD	
C[C@@H]1CC[C@H](Br)[C@H](C)C1	49853125	YBTMLRRPKMREHF-PRJMDXOYSA-N	191.112	3.206	50	20	AGGD	
CC[C@H](CCl)[C@H](C)CC	87176848	MTTSERNTTLEFSK-HTQZYQBOSA-N	148.677	3.298	50	20	AGGD	
CCCCC1(CCl)CCOCC1	85043045	KGQWYRFCBWIEPW-UHFFFAOYSA-N	190.714	3.212	50	20	AGGD	
CC[C@H](C)[C@]1(CCl)CCO[C@@H]1C	127501606	CFMHEXHRTGZWDF-IVZWLZJFSA-N	190.714	3.067	50	20	AGGD	
CC[C@@H](CCl)CC(C)C	85044432	OOFWNNSFLDPYQP-MRVPVSSYSA-N	148.677	3.298	50	20	AGGD	
CC[C@H](C)[C@]1(CCl)CCCCO1	306313580	ORPHROORUJTMRO-VHSXEESVSA-N	190.714	3.211	50	20	AGGD	
CC[C@@H](C)C1(CCl)CCC1	87176708	OYDJHJBJIAZVRU-MRVPVSSYSA-N	160.688	3.442	50	20	AGGD	
CCC1(CCl)C[C@@H]2C[C@H]2C1	157681762	FVBAFSBSCWUTDK-YUMQZZPRSA-N	158.672	3.052	50	20	AGGD	
Br[C@@H]1CC12CCCCC2	215772886	NOWLLYLVAPANJG-SSDOTTSWSA-N	189.096	3.104	50	20	AGGD	
CC[C@H](C)[C@H](C)CCCl	90500562	FKUBXWPGZAKUSU-JGVFFNPUSA-N	148.677	3.298	50	20	AGGD	
[C-]#[N+]Cc1c(Cl)cccc1Cl	104395366	QKCSUBYJALFAQB-UHFFFAOYSA-N	186.041	3.413	50	20	AGGD	
CCCCOCC[C@H](CC)CCl	85045121	NOBNRUIZJQBCCZ-JTQLQIEISA-N	192.730	3.458	50	20	AGGD	
CCCC[C@@]1(CCl)CCCOC1	203605457	NJMIEKZVOLCHIO-JTQLQIEISA-N	190.714	3.212	50	20	AGGD	
C=CCC1(CBr)CCC1	307605952	ZPXRGOCRUWQEHT-UHFFFAOYSA-N	189.096	3.128	50	20	AGGD	
CCC[C@H](C)[C@@H](C)CCl	80448012	IFWRKRRCYDYIRD-YUMQZZPRSA-N	148.677	3.298	50	20	AGGD	
CC[C@@H](CCl)C1CCCC1	130022239	IORYTABRZJQHIS-QMMMGPOBSA-N	160.688	3.442	50	20	AGGD	
CCOCC[C@@](C)(CC)CCl	85044282	NOCAOGVGWSWUFL-SECBINFHSA-N	178.703	3.068	50	20	AGGD	
ClCC1(C2CC2)C[C@@H]2C[C@H]2C1	162205501	YIQFYNFMYFABTP-YUMQZZPRSA-N	170.683	3.052	50	20	AGGD	
CCOCCC1(CCl)CCCC1	85043483	XZYPWEQWSXEZBD-UHFFFAOYSA-N	190.714	3.212	50	20	AGGD	
CC(C)CC[C@H](F)CBr	585142299	VYCQDUDICMIIHK-ZETCQYMHSA-N	197.091	3.156	50	20	AGGD	
ClCC[C@H]1C[C@H]1c1ccccc1	165887340	BDCGRAFAWXIIAF-QWRGUYRKSA-N	180.678	3.419	50	20	AGGD	
CC[C@H](CCl)Cc1ccccc1	84349054	MPZMBTWCBFPROA-JTQLQIEISA-N	182.694	3.494	50	20	AGGD	
CC[C@H](CCl)CCSC	131897909	ZWWJCHYBMOUCMU-ZETCQYMHSA-N	166.717	3.005	50	20	AGGD	
ClCC(CCl)C1CCCC1	156569361	UXEVZAYBJCHQJQ-UHFFFAOYSA-N	181.106	3.270	50	20	AGGD	
C=CC[C@H](CBr)CCC	306411374	OCXCPOOBLGEDLZ-QMMMGPOBSA-N	191.112	3.374	50	20	AGGD	
Cc1ccc(SC/C=C/C#N)cc1	307317635	OXPQGFZVDWIJKG-NSCUHMNNSA-N	189.283	3.167	50	20	AGGD	
CC[C@H](C)CC1(CCl)CC1	85043355	QEPWPQMGNOLSTB-QMMMGPOBSA-N	160.688	3.442	50	20	AGGD	
CCCCC[C@]1(CCl)CCOC1	85045769	GWIHIBGNLADOEQ-SNVBAGLBSA-N	190.714	3.212	50	20	AGGD	
C=C[C@@](C)(CCl)CCSC	159042552	BQPBMXKTZRXDBQ-MRVPVSSYSA-N	178.728	3.171	50	20	AGGD	
CC[C@H](C)C(C)(C)CBr	87177048	VFKRRIBSUZCYSM-ZETCQYMHSA-N	193.128	3.454	50	20	AGGD	
CC(C)[C@@H](C)[C@@]1(CCl)CCCO1	306374088	OUTKEYDBLGUOFW-ZJUUUORDSA-N	190.714	3.067	50	20	AGGD	
CC[C@H](C)[C@@H](CC)CCl	87176847	MTTSERNTTLEFSK-YUMQZZPRSA-N	148.677	3.298	50	20	AGGD	
C[C@@H]1CC[C@H](CC(C)(C)CCl)O1	232061119	VRQAACFXZUONMV-RKDXNWHRSA-N	190.714	3.209	50	20	AGGD	
ClCc1coc(C2CCCCC2)n1	57490645	BMFBHBSLWMGSRE-UHFFFAOYSA-N	199.681	3.461	50	20	AGGD	
CCOCCC[C@@H](CC)CCl	85045245	DPFDEZMPVBQSTQ-SECBINFHSA-N	178.703	3.068	50	20	AGGD	
CC(C)(CBr)C1CCC1	161632407	YLSRHEUOMUTZQY-UHFFFAOYSA-N	191.112	3.208	50	20	AGGD	
CC(C)(C)c1cccnc1CCl	238127967	XOSYDVGFMOVWHE-UHFFFAOYSA-N	183.682	3.118	50	20	AGGD	
CC(C)[C@@H](C)[C@@H](C)CBr	238205080	AQLJIELTOOMRQT-JGVFFNPUSA-N	193.128	3.310	50	20	AGGD	
Cc1cc(C[C@H](C)CCl)cs1	83454312	JJFIPBRZUWKQRR-ZETCQYMHSA-N	188.723	3.474	50	20	AGGD	
C[C@@H]1CC(OC(=O)Cl)C[C@@H](C)C1	167075297	RTEYUKBPLDBPQA-BQBZGAKWSA-N	190.670	3.187	50	20	AGGD	
C=CC[C@H](CCl)[C@H](C)CC	306960398	ZAJHZPIMWVJCHH-RKDXNWHRSA-N	160.688	3.464	50	20	AGGD	
Cc1ccc(C[C@H](C)CCl)cc1	82765066	AJJNGNBHTCPYPC-JTQLQIEISA-N	182.694	3.412	50	20	AGGD	
CCC(CC)CCBr	82955079	XNRMWPQRKZTIGI-UHFFFAOYSA-N	179.101	3.208	50	20	AGGD	
CC[C@](C)(CCl)CCCOC	85044307	UUZOGQWZMWFUGP-VIFPVBQESA-N	178.703	3.068	50	20	AGGD	
CCCO[P@](=O)(CCl)CCC	521400376	IZVKTSZRKOIIEL-NSHDSACASA-N	198.630	3.297	50	20	AGGD	
CC(C)C1(CCl)C[C@H]2C[C@@H]2C1	126967266	LIQGDBNDYMBRGK-RKDXNWHRSA-N	172.699	3.298	50	20	AGGD	
Cc1ccc([C@@H](C)CCl)cc1	49778424	SUXIXPCBVLIGFT-VIFPVBQESA-N	168.667	3.337	50	20	AGGD	
CCC[C@@H](C)C1(CCl)CC1	233273441	VTKHGCQNNCQKPB-MRVPVSSYSA-N	160.688	3.442	50	20	AGGD	
Fc1ccc(CCCCl)cc1F	70651367	YZYWOGODANMXHD-UHFFFAOYSA-N	190.620	3.136	50	20	AGGD	
CC(C)[C@@H](CCl)CC(F)(F)F	307559462	USOOOKNOPTUIKW-ZCFIWIBFSA-N	188.620	3.450	50	20	AGGD	
ClCCc1ccnc2ccccc12	166550096	GYUBIHPUENALDR-UHFFFAOYSA-N	191.661	3.016	50	20	AGGD	
CO[C@H]1CCC[C@H]1C(C)(C)CCl	306871039	WGVOLRLXTGAJDT-BDAKNGLRSA-N	190.714	3.067	50	20	AGGD	
C[C@@H](CCl)c1ccccc1F	78946203	ZFQPMZBTSSHXQL-ZETCQYMHSA-N	172.630	3.168	50	20	AGGD	
CO[C@H]1CCC[C@@H]1C(C)(C)CCl	306871041	WGVOLRLXTGAJDT-IUCAKERBSA-N	190.714	3.067	50	20	AGGD	
CCCCOCCC(C)(C)CCl	85042739	XYZFJYJXPRYYOR-UHFFFAOYSA-N	192.730	3.458	50	20	AGGD	
CC(C)(CCl)COC(C)(C)C	34493977	BYCYKPPUAUXFOQ-UHFFFAOYSA-N	178.703	3.067	50	20	AGGD	
ClC[C@@H]1CCCC12CCC2	307142300	DWDVJCIAXCDYSG-QMMMGPOBSA-N	158.672	3.196	50	20	AGGD	
CC[C@@H](CCl)CCSC	131898111	ZWWJCHYBMOUCMU-SSDOTTSWSA-N	166.717	3.005	50	20	AGGD	
COCCC1(CCl)CCCCC1	85043409	FKQQETHWPAYLQF-UHFFFAOYSA-N	190.714	3.212	50	20	AGGD	
CC1(C)CCC[C@@H]1CBr	86869486	KCPYDIHBGDTVPG-SSDOTTSWSA-N	191.112	3.208	50	20	AGGD	
O=C/C=C/c1ccc2ccccc2c1	21304321	LGDJTQJRMBMCIS-ONEGZZNKSA-N	182.222	3.052	50	20	AGGD	
ClCc1cccc2scnc12	238521046	VDLPLWXBZBRECG-UHFFFAOYSA-N	183.663	3.035	50	20	AGGD	
CC(C)Cc1coc([C@@H](C)Cl)n1	584881286	QDPDOPAIIDSEGZ-SSDOTTSWSA-N	187.670	3.173	50	20	AGGD	
CC(C)[C@H](C)[C@H](C)CCl	104712299	HLMFAXZQFKJNCL-SFYZADRCSA-N	148.677	3.153	50	20	AGGD	
Cc1ccc2c(c1)C[C@@H](Cl)CC2	536952566	DIYBMSOSPBYXEV-NSHDSACASA-N	180.678	3.091	50	20	AGGD	
CCc1ccc(CCCCl)cc1	49651065	OLWIGZQHGRITSZ-UHFFFAOYSA-N	182.694	3.420	50	20	AGGD	
CC(C)SCCCCCl	43646529	DPHFWVPYJJFZML-UHFFFAOYSA-N	166.717	3.147	50	20	AGGD	
CCC(CC)(CCl)C1CC1	162188525	GVDYUQYQFVBJNP-UHFFFAOYSA-N	160.688	3.442	50	20	AGGD	
CC[C@@H](CBr)C1CCC1	161637717	QLJZYLCBDRRQTR-ZETCQYMHSA-N	191.112	3.208	50	20	AGGD	
ClC[C@@]1(C2CC2)C[C@H]2CC[C@H]1C2	252903901	PIKQDWBKASLSGC-INTQDDNPSA-N	184.710	3.442	50	20	AGGD	
CC(C)(CBr)CC1CC1	585143276	SHFZPDAOUBUEFO-UHFFFAOYSA-N	191.112	3.208	50	20	AGGD	
CC(C)[C@H](CCl)CC(F)(F)F	307559461	USOOOKNOPTUIKW-LURJTMIESA-N	188.620	3.450	50	20	AGGD	
CC[C@@H](C)[C@@H](C)CCBr	238263899	DBMOEFMPGXUHCF-SFYZADRCSA-N	193.128	3.454	50	20	AGGD	
CO[C@@H]1CCCC[C@H]1[C@@H](C)CCl	306518630	BMKNICLVOGPCQJ-LPEHRKFASA-N	190.714	3.067	50	20	AGGD	
C[C@H](CCl)COCCC(C)(C)C	85319361	LELFQFCRDJVTOO-SECBINFHSA-N	192.730	3.314	50	20	AGGD	
CC(C)C[C@@]1(CCl)CCCOC1	203605447	ZKLYRTSGVCTMRB-SNVBAGLBSA-N	190.714	3.068	50	20	AGGD	
CCOCC[C@](C)(CC)CCl	85044281	NOCAOGVGWSWUFL-VIFPVBQESA-N	178.703	3.068	50	20	AGGD	
C=CC[C@H](CCl)C(C)(C)C	306219207	GHWTZAFFJOHHML-MRVPVSSYSA-N	160.688	3.464	50	20	AGGD	
C[C@H]1C[C@H](Br)CC[C@H]1C	82838406	OXCPCCLGUDBVKI-GJMOJQLCSA-N	191.112	3.206	50	20	AGGD	
COc1ccc([C@H](C)Cl)cc1F	34939434	ABXKXHCFINQPTL-LURJTMIESA-N	188.629	3.134	50	20	AGGD	
C[C@H]1CCCC[C@@H]1CCCl	104735494	SOQCGPHKZZVFAN-DTWKUNHWSA-N	160.688	3.442	50	20	AGGD	
Cc1ccc([C@H](C)CCl)cc1	49778425	SUXIXPCBVLIGFT-SECBINFHSA-N	168.667	3.337	50	20	AGGD	
CC[C@H](C)[C@@H](CC)CBr	87177261	RIFMEAFINBASQY-YUMQZZPRSA-N	193.128	3.454	50	20	AGGD	
CCC(C)(CC)CCl	85043883	RYVQEPCMSGRGKJ-UHFFFAOYSA-N	134.650	3.052	50	20	AGGD	
CC[C@@H](C)[C@@H](CC)CCl	87176846	MTTSERNTTLEFSK-SFYZADRCSA-N	148.677	3.298	50	20	AGGD	
CCCCCCCCC=CC=O	1857776426	PANBRUWVURLWGY-UHFFFAOYSA-N	168.280	3.492	50	20	AGGD	
CC[C@@H](CCl)Cc1ccoc1	132157595	MHPAPICLFFRXGE-MRVPVSSYSA-N	172.655	3.087	50	20	AGGD	
CC(C)[C@H](C)[C@H](C)CBr	238225056	AQLJIELTOOMRQT-SFYZADRCSA-N	193.128	3.310	50	20	AGGD	
Cc1cc2ccccc2nc1CCl	59224403	WTSUATLBLAAEMS-UHFFFAOYSA-N	191.661	3.282	50	20	AGGD	
CCC[C@H](CBr)C(C)C	85053118	BTAJDCOZCFSZOT-MRVPVSSYSA-N	193.128	3.454	50	20	AGGD	
CCC[C@](C)(CCl)C1CC1	164692745	IIQNWEVOMNSEQZ-SECBINFHSA-N	160.688	3.442	50	20	AGGD	
ClC[C@]1(C2CC2)CC=CCC1	306371717	HMBMCCCJGMJROK-JTQLQIEISA-N	170.683	3.362	50	20	AGGD	
CC[C@@](C)(CCl)C1CCC1	161626828	PIYONOPBRPMQCF-VIFPVBQESA-N	160.688	3.442	50	20	AGGD	
FC(F)c1ccccc1CCl	107267619	OITOLOMYRLKVEF-UHFFFAOYSA-N	176.593	3.363	50	20	AGGD	
Cc1nc(C)c(CCl)c(C)c1C	142262476	UHFOTATWELHQFO-UHFFFAOYSA-N	183.682	3.054	50	20	AGGD	
CC(C)C[C@]1(CCl)CCCOC1	203605444	ZKLYRTSGVCTMRB-JTQLQIEISA-N	190.714	3.068	50	20	AGGD	
CC[C@@H]1CCC[C@](C=O)(CCl)C1	307539535	YPKWVSZKBKVJMV-NXEZZACHSA-N	188.698	3.011	50	20	AGGD	
C[C@@H]1CC[C@@H](Br)[C@H](C)C1	49853127	YBTMLRRPKMREHF-BWZBUEFSSA-N	191.112	3.206	50	20	AGGD	
C[C@H]1CCCC[C@@]1(C=O)CCCl	306217781	QXHSPOVUVLWJSH-UWVGGRQHSA-N	188.698	3.011	50	20	AGGD	
CCC(CC)[C@H](C)CBr	83822281	ILGBKHLXZYPQMM-SSDOTTSWSA-N	193.128	3.454	50	20	AGGD	
CC[C@H](CCl)CCOC(C)C	85045353	PYUCKOZQBDGSQR-VIFPVBQESA-N	178.703	3.067	50	20	AGGD	
CC(C)C[C@@]1(CCl)CCO[C@H]1C	127423872	DWZDLDSJGUMGJY-VHSXEESVSA-N	190.714	3.067	50	20	AGGD	
C[C@@](CCl)(C1CCC1)C1CC1	161649760	HUCMQVLBUHEVLV-SNVBAGLBSA-N	172.699	3.442	50	20	AGGD	
C=CCCC(C)(C)CCl	104724962	LHVNNDODVUCCRR-UHFFFAOYSA-N	146.661	3.218	50	20	AGGD	
ClCC1(C2CCC2)C[C@H]2C[C@@H]2C1	161648494	IWCUAIVUNIWHCT-RKDXNWHRSA-N	184.710	3.442	50	20	AGGD	
CC[C@H](Cl)Cc1cccs1	58003935	NDTKJSIIZMVVQH-ZETCQYMHSA-N	174.696	3.308	50	20	AGGD	in-vitro
CC[C@@H]1CCC[C@H](OC(=O)Cl)C1	167074804	RRNMADQDUSGJMB-SFYZADRCSA-N	190.670	3.331	50	20	AGGD	
CC[C@@H]1CCC[C@@](C=O)(CCl)C1	307539539	YPKWVSZKBKVJMV-ZJUUUORDSA-N	188.698	3.011	50	20	AGGD	
CC[C@H](CCl)Cc1ccoc1	132157383	MHPAPICLFFRXGE-QMMMGPOBSA-N	172.655	3.087	50	20	AGGD	
C[C@]1(CCl)C[C@H]2CC[C@H]1C2	251119457	DXGOEIPUTBABHS-XHNCKOQMSA-N	158.672	3.052	50	20	AGGD	
CCCCC1(CBr)CC1	85051022	YRHKJUDUYBGOCG-UHFFFAOYSA-N	191.112	3.352	50	20	AGGD	
CC(C)[C@@H](CBr)C1CC1	162197864	HZBCIFCBAPYPOD-MRVPVSSYSA-N	191.112	3.064	50	20	AGGD	
C=CC[C@@](C)(CC)CCl	306250723	ZAELAPGBNLYBPP-MRVPVSSYSA-N	146.661	3.218	50	20	AGGD	
BrCCCC1=CCCC1	215941474	PKWBGZWPGHXBCL-UHFFFAOYSA-N	189.096	3.272	50	20	AGGD	
C=CCC1(CCl)CCCC1	306217530	DFOPBNKRFYBCHN-UHFFFAOYSA-N	158.672	3.362	50	20	AGGD	
C[C@H]1CCCC[C@H]1CCCl	104735499	SOQCGPHKZZVFAN-IUCAKERBSA-N	160.688	3.442	50	20	AGGD	
CCC[C@H](CCl)CCSC	131894566	AUEUCLCVWNFUKO-QMMMGPOBSA-N	180.744	3.395	50	20	AGGD	
C=CCC1(CCl)C[C@@H]2C[C@H]2C1	307682977	SQNSTSMVDVHYJY-IUCAKERBSA-N	170.683	3.218	50	20	AGGD	
CC[C@@]1(CCl)C[C@@H]2C[C@@H]2C1	251195513	FVBAFSBSCWUTDK-BRPSZJMVSA-N	158.672	3.052	50	20	AGGD	
Cc1ccccc1CCCCl	49651055	FTZLNJRUJGQMBV-UHFFFAOYSA-N	168.667	3.166	50	20	AGGD	
CC[C@H](C)[C@H](CC)CCl	87176849	MTTSERNTTLEFSK-JGVFFNPUSA-N	148.677	3.298	50	20	AGGD	
CC(C)C(CCl)C(C)C	104712281	QMWNZKSPKWOWLS-UHFFFAOYSA-N	148.677	3.153	50	20	AGGD	
CC(C)(CCl)Cc1ccccc1	83822078	UDHVSZHKOZQDPJ-UHFFFAOYSA-N	182.694	3.494	50	20	AGGD	
CC(C)CC(C)(C)CBr	83822114	NMVOMRIFNKHAJT-UHFFFAOYSA-N	193.128	3.454	50	20	AGGD	
CC(CCl)(C1CC1)C1CC1	162206446	OLYKDXQHOBHULK-UHFFFAOYSA-N	158.672	3.052	50	20	AGGD	
Br[C@@H]1CCc2ccccc21	70163665	BVMGTUJYIOYCBX-SECBINFHSA-N	197.075	3.069	50	20	AGGD	in-vitro
FC(F)(F)CCCCCCl	142606840	DZBWNBRYUNTTHQ-UHFFFAOYSA-N	174.593	3.348	50	20	AGGD	
CC[C@H](CCl)CC(F)(F)F	306660010	PRYRSVVNWGEZQM-YFKPBYRVSA-N	174.593	3.204	50	20	AGGD	
CC(C)[C@H](C)CCBr	140104442	FPYOHXBSIZXFCZ-SSDOTTSWSA-N	179.101	3.064	50	20	AGGD	
FC(F)(F)SCCCCCl	124217317	VRPNZEIRRJEMAN-UHFFFAOYSA-N	192.633	3.258	50	20	AGGD	
CSCCC[C@@H](C)CCl	131412547	BYNMIDRKDRQLKQ-SSDOTTSWSA-N	166.717	3.005	50	20	AGGD	
ClCc1cccc2ncsc12	45235813	YSITWZBUYWTUNM-UHFFFAOYSA-N	183.663	3.035	50	20	AGGD	
C=C[C@@](C)(CCl)CC(C)C	167340687	GXXZWOOFBFCXSI-SECBINFHSA-N	160.688	3.464	50	20	AGGD	
C=C[C@](C)(CBr)CCC	167360575	NCILTCQOTONILZ-QMMMGPOBSA-N	191.112	3.374	50	20	AGGD	
Cc1cccc(CCCCl)c1	49651057	GLMYPXNWGAPWBU-UHFFFAOYSA-N	168.667	3.166	50	20	AGGD	
CC[C@@H](C)C[C@H](C)CCl	85044167	JITBKZDTAFHRRF-SFYZADRCSA-N	148.677	3.298	50	20	AGGD	
Cc1cccc(SC/C=C/C#N)c1	307323549	RKQHFSOPRGOIAX-NSCUHMNNSA-N	189.283	3.167	50	20	AGGD	
CCCCCCO[C@H](C)Cl	34515154	HGVHQFUEMZVILB-MRVPVSSYSA-N	164.676	3.168	50	20	AGGD	
CC[C@@H](CBr)C(C)(C)C	147793648	NDTQXYWHYRAADY-ZETCQYMHSA-N	193.128	3.454	50	20	AGGD	
C[C@@H](CCl)CC(F)(F)C(F)F	60248107	RVKRKGDGTYOBKR-SCSAIBSYSA-N	192.583	3.152	50	20	AGGD	
C=CC[C@@](C)(CCl)C1CC1	306522768	MJIZHLXYBFSIQZ-VIFPVBQESA-N	158.672	3.218	50	20	AGGD	
CCC[C@@]1(CCl)C[C@@H]2C[C@@H]2C1	251187621	SOKMIVWJKUAMQP-MYJAWHEDSA-N	172.699	3.442	50	20	AGGD	
C[C@H]1CC(OC(=O)Cl)C[C@H](C)C1	167075411	RTEYUKBPLDBPQA-RNFRBKRXSA-N	190.670	3.187	50	20	AGGD	
C=CC[C@@H](CCl)[C@@H](C)CC	306960397	ZAJHZPIMWVJCHH-IUCAKERBSA-N	160.688	3.464	50	20	AGGD	
ClCC[C@@H]1C[C@H]1c1ccccc1	165887583	BDCGRAFAWXIIAF-MNOVXSKESA-N	180.678	3.419	50	20	AGGD	
CCC[C@@](C)(CC)CCl	78750164	HPCMGCHLRGHBHU-MRVPVSSYSA-N	148.677	3.442	50	20	AGGD	
CC[C@@H](C)C[C@@H](C)CCl	85044165	JITBKZDTAFHRRF-HTQZYQBOSA-N	148.677	3.298	50	20	AGGD	
CCC1(C)CC(CBr)C1	1898223264	GPPFDRCEIJBXLR-UHFFFAOYSA-N	191.112	3.208	50	20	AGGD	
CSCCC1(CCl)CCC1	131878651	VZYZXKRMRAXDCE-UHFFFAOYSA-N	178.728	3.149	50	20	AGGD	
Cc1cccc(OCCCCl)c1	22223429	YHHSOJRBOXOGFK-UHFFFAOYSA-N	184.666	3.003	50	20	AGGD	
CC[C@@H](C)C1(CBr)CC1	87177092	JCIUOVDBJIITLO-SSDOTTSWSA-N	191.112	3.208	50	20	AGGD	
CC(C)c1coc([C@H](C)Cl)n1	584881069	LNACXFLJXQFWMI-LURJTMIESA-N	173.643	3.098	50	20	AGGD	
CCC(CC)CCCCl	87175135	OQICYKWIRPCOCM-UHFFFAOYSA-N	148.677	3.442	50	20	AGGD	
ClCCCC1=CCCC1	104723034	RZZKPMQHHBPGPN-UHFFFAOYSA-N	144.645	3.116	50	20	AGGD	
CO[C@@H]1CCC[C@@H]1C(C)(C)CCl	306871040	WGVOLRLXTGAJDT-DTWKUNHWSA-N	190.714	3.067	50	20	AGGD	
CCC[C@H](CCl)CCCOC	85044754	BCIKFFSAACBSKP-VIFPVBQESA-N	178.703	3.068	50	20	AGGD	
ClCC[C@@H]1C[C@@H]1c1ccccc1	165887720	BDCGRAFAWXIIAF-GHMZBOCLSA-N	180.678	3.419	50	20	AGGD	
C=Cc1ccccc1CBr	66381838	IZXSWEQCVDBMOL-UHFFFAOYSA-N	197.075	3.225	50	20	AGGD	
CC[C@@](C)(CCl)C(C)C	87155634	HAJZFNFEBHOPNG-QMMMGPOBSA-N	148.677	3.298	50	20	AGGD	
Cc1ccc(SC/C=C\C#N)cc1	388352478	OXPQGFZVDWIJKG-IHWYPQMZSA-N	189.283	3.167	50	20	AGGD	
CC[C@@](C)(CCl)CCCOC	85044308	UUZOGQWZMWFUGP-SECBINFHSA-N	178.703	3.068	50	20	AGGD	
C[C@H](CCl)CC1=CCCC1	306689614	OKQJENUDNQEFAF-QMMMGPOBSA-N	158.672	3.362	50	20	AGGD	
CC[C@@H](C)[C@@]1(CCl)CCCCO1	306313583	ORPHROORUJTMRO-ZJUUUORDSA-N	190.714	3.211	50	20	AGGD	
CC[C@H](C)[C@]1(CCl)CCCOC1	227925512	LRQWNHPEWOWIQV-UWVGGRQHSA-N	190.714	3.068	50	20	AGGD	
CC[C@H](C)C(C)(C)CCl	87176673	PRKWPJXSBWVGON-ZETCQYMHSA-N	148.677	3.298	50	20	AGGD	
Cc1ccccc1[C@@H](C)CCl	78750021	WHAOOGFMWMNOEH-VIFPVBQESA-N	168.667	3.337	50	20	AGGD	
CC(C)(C)[C@H](CCl)C1CC1	162206123	ZYJSFEVONHRNPI-MRVPVSSYSA-N	160.688	3.298	50	20	AGGD	
C=C(C)CC(C)(C)CCl	104722628	NWFKRJSJIJLKPW-UHFFFAOYSA-N	146.661	3.218	50	20	AGGD	
CCC(C)(CC)CBr	85051793	DMNCLGQJWIZWNF-UHFFFAOYSA-N	179.101	3.208	50	20	AGGD	
Cc1cc(C)c(C)c(OC(=O)Cl)c1	167063789	WAGVCYKEKXQJPS-UHFFFAOYSA-N	198.649	3.349	50	20	AGGD	
C[C@@H]1CCCC[C@]1(C=O)CCCl	306217779	QXHSPOVUVLWJSH-NXEZZACHSA-N	188.698	3.011	50	20	AGGD	
CC(C)(C)CCOCCCCl	85319355	JXSOXBLILNMPRS-UHFFFAOYSA-N	178.703	3.068	50	20	AGGD	
C[C@H](CCl)CCC[C@@H]1CCCO1	83532023	CUEIMOPZIFLXDN-VHSXEESVSA-N	190.714	3.211	50	20	AGGD	
CCC(CC)CCCl	80915015	NDIRZBJZIKNIEK-UHFFFAOYSA-N	134.650	3.052	50	20	AGGD	
C[C@@H](CCl)COCc1ccccc1	70066755	JSQVIFJQSOVILN-JTQLQIEISA-N	198.693	3.078	50	20	AGGD	
FC(F)(Cl)CCCCCl	238547761	XIUDTIJOWZDUOO-UHFFFAOYSA-N	177.021	3.227	50	20	AGGD	
ClCC1([C@@H]2C[C@H]3CC[C@H]2C3)CC1	300915629	KMOPXHBLXJUOBH-LPEHRKFASA-N	184.710	3.442	50	20	AGGD	
ClCC1([C@H]2C[C@H]3CC[C@H]2C3)CC1	300915625	KMOPXHBLXJUOBH-GUBZILKMSA-N	184.710	3.442	50	20	AGGD	
C[C@H]1C[C@H](C)CC[C@H]1Br	169617129	YBTMLRRPKMREHF-GJMOJQLCSA-N	191.112	3.206	50	20	AGGD	
COc1ccc(Cl)c(CCl)c1	34331396	FCQOCMSFQSGAQF-UHFFFAOYSA-N	191.057	3.087	50	20	AGGD	in-vitro
CCC[C@H](C)CCCCl	60711373	OULWTNOWNRATLT-QMMMGPOBSA-N	148.677	3.442	50	20	AGGD	
CC(C)CC[C@@H](C)CCl	82764939	FELAINIGXOLUHO-MRVPVSSYSA-N	148.677	3.298	50	20	AGGD	
CC(C)[C@H](CBr)C1CC1	162198037	HZBCIFCBAPYPOD-QMMMGPOBSA-N	191.112	3.064	50	20	AGGD	
CC(C)Cc1cnccc1CCl	725328375	CYZQPQZNWAFHCX-UHFFFAOYSA-N	183.682	3.019	50	20	AGGD	
CCOCCC[C@H](CC)CCl	85045244	DPFDEZMPVBQSTQ-VIFPVBQESA-N	178.703	3.068	50	20	AGGD	
CC(C)CC[C@@H](F)CBr	585142297	VYCQDUDICMIIHK-SSDOTTSWSA-N	197.091	3.156	50	20	AGGD	
C=CC[C@@H](CBr)C(C)C	205932357	CEBFSWPMSOKZET-QMMMGPOBSA-N	191.112	3.230	50	20	AGGD	
C[C@H]1CCCCC[C@@H]1Br	49853096	FQZAOSUGDHWARG-YUMQZZPRSA-N	191.112	3.350	50	20	AGGD	
ClC[C@@H](C1CCCC1)C1CC1	162206822	VCIYWCSIOCHBLG-JTQLQIEISA-N	172.699	3.442	50	20	AGGD	
C[C@H]1CCC[C@@](C=O)(CCCl)C1	306387536	ZOJVBHLEPCOLKK-VHSXEESVSA-N	188.698	3.011	50	20	AGGD	
CC[C@H](C)[C@@]1(CCl)CCO[C@@H]1C	127502028	CFMHEXHRTGZWDF-AEJSXWLSSA-N	190.714	3.067	50	20	AGGD	
CC(C)(CCl)CC1CCOCC1	85042752	GCSWJPMHRNATNN-UHFFFAOYSA-N	190.714	3.068	50	20	AGGD	
ClCC[C@H]1C[C@H]2CC[C@H]1C2	106531500	RTYXJESPJKCWHN-CIUDSAMLSA-N	158.672	3.052	50	20	AGGD	
CSCCC(C)(C)CCl	124296031	TUZQBWHVMIHQFW-UHFFFAOYSA-N	166.717	3.005	50	20	AGGD	
CC[C@@H](C)[C@@]1(CCl)CCCOC1	227925495	LRQWNHPEWOWIQV-NXEZZACHSA-N	190.714	3.068	50	20	AGGD	
C=CC[C@H](CCl)CCC	307563166	WQQKCHYJZFMYEU-QMMMGPOBSA-N	146.661	3.218	50	20	AGGD	
Cc1cccc(C)c1CCCCl	200432638	JJEDLAXRBOYKNE-UHFFFAOYSA-N	182.694	3.475	50	20	AGGD	
CC[C@](C)(CBr)C(C)C	87155682	SNAFBUSZKMBLEY-MRVPVSSYSA-N	193.128	3.454	50	20	AGGD	
CCC1CCC(C=O)(CCl)CC1	307028485	KYNYHLVXNLYFBC-UHFFFAOYSA-N	188.698	3.011	50	20	AGGD	
C=CC[C@H](CCl)C1CCC1	306671103	YHIVCWMFWXNXHT-SECBINFHSA-N	158.672	3.218	50	20	AGGD	
CCc1c(C)nc(C)c(CCl)c1C	584883135	CDAJRSHHRDPAOZ-UHFFFAOYSA-N	197.709	3.308	50	20	AGGD	
ClCc1cnoc1-c1ccccc1	59664628	XNCJSNKYXWNXCV-UHFFFAOYSA-N	193.633	3.080	50	20	AGGD	
Cc1ccc(C)c(OC(=O)Cl)c1C	167064669	IKJSGEZCYLUMFM-UHFFFAOYSA-N	198.649	3.349	50	20	AGGD	
CC[C@H](CBr)CC(C)C	85052337	MSEWQYMTOKBUDN-QMMMGPOBSA-N	193.128	3.454	50	20	AGGD	
CCCO[P@@](=O)(CCl)CCC	521400371	IZVKTSZRKOIIEL-LLVKDONJSA-N	198.630	3.297	50	20	AGGD	
C[C@@H](CCl)[C@@H]1C[C@H]2CC[C@H]1C2	301004411	YNSZGTLCDHFPRX-XKNYDFJKSA-N	172.699	3.298	50	20	AGGD	
CCSCCCCCCl	35321649	VAKVAGFJZDFALJ-UHFFFAOYSA-N	166.717	3.149	50	20	AGGD	
C[C@H](CCl)C1CCCCC1	78749926	IHJVOEMDTMQZMA-MRVPVSSYSA-N	160.688	3.442	50	20	AGGD	
CC[C@@](C)(CCl)CCSC	131890947	XLFDYCRGIWYMKO-MRVPVSSYSA-N	180.744	3.395	50	20	AGGD	
CC[C@H](C)[C@@H](C)CCBr	238290687	DBMOEFMPGXUHCF-YUMQZZPRSA-N	193.128	3.454	50	20	AGGD	
CC[C@@H](C)C1(CCl)CCOCC1	87176701	DMZALEPDWCEUTK-SECBINFHSA-N	190.714	3.068	50	20	AGGD	
Fc1cccc(Cl)c1OCCl	212633587	SULUAHHVXOQPBZ-UHFFFAOYSA-N	195.020	3.054	50	20	AGGD	
CC(C)[C@@H](C)[C@H](C)CBr	238205532	AQLJIELTOOMRQT-HTQZYQBOSA-N	193.128	3.310	50	20	AGGD	
C=CCCC[C@@H](C)CBr	82770483	VFHYBBPHTKQUJM-MRVPVSSYSA-N	191.112	3.374	50	20	AGGD	
CC[C@H](CCl)C1CCC1	161628063	NHCJYQUQLVQSKM-SSDOTTSWSA-N	146.661	3.052	50	20	AGGD	
CC[C@@H](CCl)CCOC(C)C	85045356	PYUCKOZQBDGSQR-SECBINFHSA-N	178.703	3.067	50	20	AGGD	
CC[C@@H](C)CC1(CCl)CC1	85043354	QEPWPQMGNOLSTB-MRVPVSSYSA-N	160.688	3.442	50	20	AGGD	
C=C[C@@](C)(CCl)CC(F)(F)F	307559682	UXOGLPMQVKSGTB-ZCFIWIBFSA-N	186.604	3.370	50	20	AGGD	
CC(C)[C@H](CCl)C[C@@H]1CCCO1	85044926	KCYHMRPDACGKOC-UWVGGRQHSA-N	190.714	3.067	50	20	AGGD	
CC[C@](C)(CBr)C1CC1	166833316	VFNCLPGJLNFZPC-MRVPVSSYSA-N	191.112	3.208	50	20	AGGD	
ClCC[C@H]1C[C@@H]1c1ccccc1	165887462	BDCGRAFAWXIIAF-WDEREUQCSA-N	180.678	3.419	50	20	AGGD	
CC(C)(C)c1ccnc(CCl)c1	146007012	QFAWHKZYTVQCLL-UHFFFAOYSA-N	183.682	3.118	50	20	AGGD	
CC(C)(CCl)CC[C@@H]1CCCO1	85042788	ZXJKNGDADIQIEF-VIFPVBQESA-N	190.714	3.211	50	20	AGGD	
ClCC1(Cc2ccco2)CCC1	85043130	SALDISDLLIWTTD-UHFFFAOYSA-N	184.666	3.231	50	20	AGGD	
CCC[C@H](CC)CCl	85044641	HNPSPZLLSHTUMI-ZETCQYMHSA-N	134.650	3.052	50	20	AGGD	
CCC[C@@H](C)CCBr	88187446	VTHCZPQORQUSGN-SSDOTTSWSA-N	179.101	3.208	50	20	AGGD	
Cc1[nH]nc(C2CCCC2)c1CCl	409441985	WAINBQBTFVFDPT-UHFFFAOYSA-N	198.697	3.115	50	20	AGGD	
C[C@H](CCl)CC(F)(F)C(F)F	60248105	RVKRKGDGTYOBKR-BYPYZUCNSA-N	192.583	3.152	50	20	AGGD	
Cc1ccc(C[C@@H](C)CCl)cc1	82765065	AJJNGNBHTCPYPC-SNVBAGLBSA-N	182.694	3.412	50	20	AGGD	
C[C@H](OC(=O)Cl)c1ccccc1	39592428	PSODYUROWJSUIJ-ZETCQYMHSA-N	184.622	3.123	50	20	AGGD	
C[C@H](CCl)CCC(F)(F)F	307103944	FRSKEZITUXBUSU-YFKPBYRVSA-N	174.593	3.204	50	20	AGGD	
CCSCC[C@H](C)CCl	131889627	BJSOUUATWFQEAI-ZETCQYMHSA-N	166.717	3.005	50	20	AGGD	
CC[C@@H](CCl)C1CCC1	161627992	NHCJYQUQLVQSKM-ZETCQYMHSA-N	146.661	3.052	50	20	AGGD	
C/C(=C\c1ccccc1)CCl	78749710	QYTYCRLWGPZTFR-VQHVLOKHSA-N	166.651	3.329	50	20	AGGD	
CC(C)Cc1coc([C@H](C)Cl)n1	584881287	QDPDOPAIIDSEGZ-ZETCQYMHSA-N	187.670	3.173	50	20	AGGD	
C[C@@H]1CCCC[C@H]1CCCl	104735495	SOQCGPHKZZVFAN-BDAKNGLRSA-N	160.688	3.442	50	20	AGGD	
CC1CCC(C=O)(CCCl)CC1	306379163	HMYGDDTUSJUNQN-UHFFFAOYSA-N	188.698	3.011	50	20	AGGD	
C=CC[C@](C)(CCl)C1CC1	306522766	MJIZHLXYBFSIQZ-SECBINFHSA-N	158.672	3.218	50	20	AGGD	
C=C[C@](C)(CCl)CC(F)(F)F	307559681	UXOGLPMQVKSGTB-LURJTMIESA-N	186.604	3.370	50	20	AGGD	
C=CC[C@@](C)(C=C)CBr	238475990	AQKIMWSYRCYOMY-MRVPVSSYSA-N	189.096	3.150	50	20	AGGD	
ClC[C@]1(C2CC2)C[C@H]2CC[C@H]1C2	252903902	PIKQDWBKASLSGC-LSJOCFKGSA-N	184.710	3.442	50	20	AGGD	
CC(C)[C@@H](CCl)C[C@H]1CCCO1	85044929	KCYHMRPDACGKOC-NXEZZACHSA-N	190.714	3.067	50	20	AGGD	
C[C@H](CCl)Cc1ccsc1	83454315	WGXXXZZCMYFLSJ-ZETCQYMHSA-N	174.696	3.166	50	20	AGGD	
Fc1ccc2occ(CCl)c2c1	137926370	OJXGBTBXZMEQFE-UHFFFAOYSA-N	184.597	3.311	50	20	AGGD	
ClCC1(C2CC2)C[C@H]2C[C@@H]2C1	162205396	YIQFYNFMYFABTP-HTQZYQBOSA-N	170.683	3.052	50	20	AGGD	
CC(C)OCCC(C)(C)CCl	85042836	TUMMIEGUNVQCCN-UHFFFAOYSA-N	178.703	3.067	50	20	AGGD	
CC(C)[C@H](C)[C@]1(CCl)CCCO1	306374087	OUTKEYDBLGUOFW-VHSXEESVSA-N	190.714	3.067	50	20	AGGD	
CC(C)=CC[C@H](F)CBr	585142418	BEXKINPBSUKVBN-ZETCQYMHSA-N	195.075	3.076	50	20	AGGD	
CCC(CC)C1(CCl)CC1	87176717	FCCBJFMHCYAYHV-UHFFFAOYSA-N	160.688	3.442	50	20	AGGD	
Cc1ccc(C)c(OC(=O)Cl)c1	107130748	MRADSHQNVHQTJJ-UHFFFAOYSA-N	184.622	3.041	50	20	AGGD	
CC[C@]1(CCl)CC=CCC1	307038664	HJZXYMQQUFHIFH-VIFPVBQESA-N	158.672	3.362	50	20	AGGD	
CC(C)C[C@@]1(CCl)CCO[C@@H]1C	127423646	DWZDLDSJGUMGJY-NXEZZACHSA-N	190.714	3.067	50	20	AGGD	
CC[C@@H](CCl)CC(F)(F)F	306660009	PRYRSVVNWGEZQM-RXMQYKEDSA-N	174.593	3.204	50	20	AGGD	
CO[C@@H]1CCC[C@H]1C(C)(C)CCl	306871042	WGVOLRLXTGAJDT-RKDXNWHRSA-N	190.714	3.067	50	20	AGGD	
C[C@@H]1CCC[C@@](C=O)(CCCl)C1	306387534	ZOJVBHLEPCOLKK-NXEZZACHSA-N	188.698	3.011	50	20	AGGD	
CC(C)C[C@]1(CCl)CCO[C@@H]1C	127423117	DWZDLDSJGUMGJY-ZJUUUORDSA-N	190.714	3.067	50	20	AGGD	
C=CC[C@@]1(CCl)C[C@@H]2C[C@@H]2C1	307682979	SQNSTSMVDVHYJY-MYJAWHEDSA-N	170.683	3.218	50	20	AGGD	
CC[C@H](CCl)CCCSC	131898766	FOBIGALAVVQRSU-QMMMGPOBSA-N	180.744	3.395	50	20	AGGD	
CC(C)[C@H](C)[C@@H](C)CBr	238224807	AQLJIELTOOMRQT-YUMQZZPRSA-N	193.128	3.310	50	20	AGGD	
C[C@H](Cl)c1ccc(Cl)o1	261508498	TYRVSAPIFXGKLD-BYPYZUCNSA-N	165.019	3.233	50	20	AGGD	
CC1(C)CCC[C@H](CCl)C1	84348693	GMOMOBLOGCHKFJ-QMMMGPOBSA-N	160.688	3.442	50	20	AGGD	
CC[C@H]1CCC[C@@H](OC(=O)Cl)C1	167075085	RRNMADQDUSGJMB-JGVFFNPUSA-N	190.670	3.331	50	20	AGGD	
ClCC1(Cc2ccoc2)CCC1	132152143	BPVQLUJXXHTHIF-UHFFFAOYSA-N	184.666	3.231	50	20	AGGD	
CC(C)(CCl)C1CCC1	127864212	OMKDYJOPDFHRSG-UHFFFAOYSA-N	146.661	3.052	50	20	AGGD	
CCSCCC1(CCl)CC1	131879284	BJQWQEYPMGKJIO-UHFFFAOYSA-N	178.728	3.149	50	20	AGGD	
C[C@](CCl)(C1CCC1)C1CC1	161649893	HUCMQVLBUHEVLV-JTQLQIEISA-N	172.699	3.442	50	20	AGGD	
C=C/C=C/CCCCCl	199432951	ZTTUKBZCSHLIFL-ONEGZZNKSA-N	144.645	3.138	50	20	AGGD	
C[C@@]1(CCl)C[C@H]2CC[C@H]1C2	251119452	DXGOEIPUTBABHS-CIUDSAMLSA-N	158.672	3.052	50	20	AGGD	
CCCC1(CCl)C[C@@H]2C[C@H]2C1	126967005	SOKMIVWJKUAMQP-IUCAKERBSA-N	172.699	3.442	50	20	AGGD	
CCC[C@H](C)[C@H](C)CBr	224008558	SVGBVSQMWCAWIT-JGVFFNPUSA-N	193.128	3.454	50	20	AGGD	
C=CC[C@H](CCl)C(C)C	307522603	CETOESQUMUSNMZ-MRVPVSSYSA-N	146.661	3.074	50	20	AGGD	
Cc1ncsc1CCCCCl	3635211	PZJADZFYWFTPOR-UHFFFAOYSA-N	189.711	3.013	50	20	AGGD	
COc1ccc([C@@H](C)Cl)cc1F	34939435	ABXKXHCFINQPTL-ZCFIWIBFSA-N	188.629	3.134	50	20	AGGD	
CCC(CC)[C@@H](C)CBr	83822280	ILGBKHLXZYPQMM-ZETCQYMHSA-N	193.128	3.454	50	20	AGGD	
CCCC[C@]1(CCl)CCCOC1	203605454	NJMIEKZVOLCHIO-SNVBAGLBSA-N	190.714	3.212	50	20	AGGD	
ClCC[C@@H]1C[C@H]2CC[C@H]1C2	252431909	RTYXJESPJKCWHN-XHNCKOQMSA-N	158.672	3.052	50	20	AGGD	
CCC[C@@H](C)[C@@H](C)CCl	80448009	IFWRKRRCYDYIRD-SFYZADRCSA-N	148.677	3.298	50	20	AGGD	
CCC1(CCl)C[C@H]2C[C@@H]2C1	157681604	FVBAFSBSCWUTDK-HTQZYQBOSA-N	158.672	3.052	50	20	AGGD	
CCC[C@@H](C)[C@H](C)CBr	224008502	SVGBVSQMWCAWIT-HTQZYQBOSA-N	193.128	3.454	50	20	AGGD	
C[C@@H](CCl)[C@H]1C[C@H]2CC[C@H]1C2	301004404	YNSZGTLCDHFPRX-AATLWQCWSA-N	172.699	3.298	50	20	AGGD	
Cc1ccc2c(CCl)cccc2n1	575436944	ZQDPIZNMFMFSOC-UHFFFAOYSA-N	191.661	3.282	50	20	AGGD	
CC[C@H](CCl)Cc1ccco1	85045142	BBDIEFTWWINFEH-QMMMGPOBSA-N	172.655	3.087	50	20	AGGD	
C=CC[C@@H](CCl)CCSC	307040413	QQKHZJZXBMMHBE-MRVPVSSYSA-N	178.728	3.171	50	20	AGGD	
CCC[C@@H](CCl)C1CC1	162189695	JAPBJFGOCKWKKJ-QMMMGPOBSA-N	146.661	3.052	50	20	AGGD	
C[C@H]1C[C@H](C)CC[C@@H]1Br	169617132	YBTMLRRPKMREHF-CSMHCCOUSA-N	191.112	3.206	50	20	AGGD	
C[C@H](CCl)Cc1cccs1	82765025	GIBWTDZGQFIWAJ-ZETCQYMHSA-N	174.696	3.166	50	20	AGGD	
CC[C@H](C)C[C@@H](C)CCl	85044166	JITBKZDTAFHRRF-JGVFFNPUSA-N	148.677	3.298	50	20	AGGD	
CCC[C@H](CBr)C1CC1	162197448	CETMFBRDNVNNJW-MRVPVSSYSA-N	191.112	3.208	50	20	AGGD	
C=CC[C@@H](CCl)C(C)(C)C	306219208	GHWTZAFFJOHHML-QMMMGPOBSA-N	160.688	3.464	50	20	AGGD	
CC(C)CC[C@@]1(CCl)CCOC1	85045768	JIJZMWNSGFVVSB-JTQLQIEISA-N	190.714	3.068	50	20	AGGD	
CCSCCC[C@H](C)CCl	131413415	WKZHAEWVJOUCRV-QMMMGPOBSA-N	180.744	3.395	50	20	AGGD	
CC(C)(CCl)Cc1ccco1	85042750	YELSMDXUHPCYOW-UHFFFAOYSA-N	172.655	3.087	50	20	AGGD	
CC(C)SCC[C@@H](C)CCl	306815925	DIRTWSWXPMGIDP-MRVPVSSYSA-N	180.744	3.393	50	20	AGGD	
C=C[C@](C)(CCl)CCSC	159042687	BQPBMXKTZRXDBQ-QMMMGPOBSA-N	178.728	3.171	50	20	AGGD	
Cc1cccc(SC/C=C\C#N)c1	388310750	RKQHFSOPRGOIAX-IHWYPQMZSA-N	189.283	3.167	50	20	AGGD	
ClC[C@H](c1ccccc1)C1CC1	49779787	ILRVOTFRIKSMOM-LLVKDONJSA-N	180.678	3.419	50	20	AGGD	
CSCC[C@@H](CCl)C(C)C	131896235	OHSCQKPLUJXBLF-QMMMGPOBSA-N	180.744	3.251	50	20	AGGD	
C[C@H](CCl)Cc1cccc(F)c1	82765067	XISAUHUHCGPBPF-QMMMGPOBSA-N	186.657	3.243	50	20	AGGD	
C=C[C@@](C)(CBr)CCC	167360684	NCILTCQOTONILZ-MRVPVSSYSA-N	191.112	3.374	50	20	AGGD	
C[C@H]1C[C@@H](C)C[C@H](OC(=O)Cl)C1	252174629	RTEYUKBPLDBPQA-JIGDXULJSA-N	190.670	3.187	50	20	AGGD	
CC[Si](CC)(CCl)CCl	196097813	AXEPYLPFIMSVFD-UHFFFAOYSA-N	185.170	3.031	50	20	AGGD	
Cc1ccccc1C[C@@H](C)CCl	82764971	RXYBNVYCZVETGH-SECBINFHSA-N	182.694	3.412	50	20	AGGD	
C[C@@H](CCl)Cc1cccc(F)c1	82765068	XISAUHUHCGPBPF-MRVPVSSYSA-N	186.657	3.243	50	20	AGGD	
CCCOc1ccccc1CCl	20548107	CWRVBZVYRVMXHZ-UHFFFAOYSA-N	184.666	3.214	50	20	AGGD	
C[C@@H](CCl)C[C@H]1CCC(C)(C)O1	166450573	WJPQWWAWAQNUNJ-RKDXNWHRSA-N	190.714	3.209	50	20	AGGD	
Cc1cc(C[C@@H](C)CCl)cs1	83454311	JJFIPBRZUWKQRR-SSDOTTSWSA-N	188.723	3.474	50	20	AGGD	
CC1(C)CCC[C@@H](CCl)C1	84348697	GMOMOBLOGCHKFJ-MRVPVSSYSA-N	160.688	3.442	50	20	AGGD	
CC(C)[C@@H](C)[C@]1(CCl)CCCO1	306374085	OUTKEYDBLGUOFW-NXEZZACHSA-N	190.714	3.067	50	20	AGGD	
C=CC[C@@](C)(CCl)C(C)C	307168068	UBMQKTVBHLUMTO-VIFPVBQESA-N	160.688	3.464	50	20	AGGD	
C[C@@H](CCl)Cc1ccc(F)cc1	82764930	OJPGUQMQIDCRKE-MRVPVSSYSA-N	186.657	3.243	50	20	AGGD	
CSCCCC1(CCl)CC1	131879966	STXVYZLODMBGJX-UHFFFAOYSA-N	178.728	3.149	50	20	AGGD	
CC[C@@H](C)[C@]1(CCl)CCCCO1	306313575	ORPHROORUJTMRO-NXEZZACHSA-N	190.714	3.211	50	20	AGGD	
CC[C@@H](CBr)C(C)C	83822254	KHNFYUURJZUZIA-ZETCQYMHSA-N	179.101	3.064	50	20	AGGD	
CC(C)[C@H](C)[C@@]1(CCl)CCCO1	306374086	OUTKEYDBLGUOFW-UWVGGRQHSA-N	190.714	3.067	50	20	AGGD	
Cc1cccc(C[C@@H](C)CCl)c1	82764813	VTAGUXLCKANNOL-SNVBAGLBSA-N	182.694	3.412	50	20	AGGD	
CCC(CC)(CC)CCl	85043841	GUHIRNSLNUIVPJ-UHFFFAOYSA-N	148.677	3.442	50	20	AGGD	
CCC(CC)[C@H](C)CCl	87176799	VGZYGJPDGWJQRB-SSDOTTSWSA-N	148.677	3.298	50	20	AGGD	
CC(C)[C@](C)(CCl)C1CC1	133873614	PIRVHFXKUPTHLU-VIFPVBQESA-N	160.688	3.298	50	20	AGGD	
C[C@@H](CCl)Cc1cccs1	82765026	GIBWTDZGQFIWAJ-SSDOTTSWSA-N	174.696	3.166	50	20	AGGD	
CC[C@@H](C)CCCCl	60711383	HKKQSNCJIFHCQD-SSDOTTSWSA-N	134.650	3.052	50	20	AGGD	
CC(C)[C@@H](CCl)C1CCC1	161627766	CDADUBADXAVTJN-SECBINFHSA-N	160.688	3.298	50	20	AGGD	
FC1(F)CC[C@H](CCCCl)C1	300774189	ROQATXUPKZCFRC-ZETCQYMHSA-N	182.641	3.441	50	20	AGGD	
CCC(CC)[C@@H](C)CCl	87176797	VGZYGJPDGWJQRB-ZETCQYMHSA-N	148.677	3.298	50	20	AGGD	
CSCCC[C@H](C)CCl	131412348	BYNMIDRKDRQLKQ-ZETCQYMHSA-N	166.717	3.005	50	20	AGGD	
CC(C)C[C@@H](CCl)C1CC1	162189175	ZAMOVHCWPFBGIT-VIFPVBQESA-N	160.688	3.298	50	20	AGGD	
ClCCCCc1cccs1	32006815	CHVDSKQGQPTNJX-UHFFFAOYSA-N	174.696	3.310	50	20	AGGD	
CC1(C)CCC[C@H]1CBr	86869488	KCPYDIHBGDTVPG-ZETCQYMHSA-N	191.112	3.208	50	20	AGGD	
C[C@@H](CCl)c1ccc(F)cc1	49778427	JEPCEUCSFXJZSV-ZETCQYMHSA-N	172.630	3.168	50	20	AGGD	
C[C@@H](CCl)Cc1ccsc1	83454317	WGXXXZZCMYFLSJ-SSDOTTSWSA-N	174.696	3.166	50	20	AGGD	
CC(C)C[C@]1(CCl)CCCCO1	306154300	BCIHDBDIMPXHSA-JTQLQIEISA-N	190.714	3.211	50	20	AGGD	
FC1(F)CCC[C@@H]1CCCCl	307537032	LXXGIHLWRUWFKD-SSDOTTSWSA-N	182.641	3.441	50	20	AGGD	
ClCC1CCCCCC1	53715296	JAXTWASTBIYALB-UHFFFAOYSA-N	146.661	3.196	50	20	AGGD	
Cc1ccccc1SC/C=C\C#N	379372564	JOEUDXCFVMVKFI-PLNGDYQASA-N	189.283	3.167	50	20	AGGD	
CC[C@H](C)[C@@]1(CCl)CCCOC1	227925501	LRQWNHPEWOWIQV-VHSXEESVSA-N	190.714	3.068	50	20	AGGD	
Fc1cc(CCl)c2ncccc2c1	82864452	PWAJWOPCEMOCLU-UHFFFAOYSA-N	195.624	3.113	50	20	AGGD	
C[C@H](CCl)c1cccc(F)c1	78946195	UIPBIKIRZLBSGX-SSDOTTSWSA-N	172.630	3.168	50	20	AGGD	
CC(C)CC[C@H](C)CCl	82764940	FELAINIGXOLUHO-QMMMGPOBSA-N	148.677	3.298	50	20	AGGD	
CCCCC[C@@H](C)OC(=O)Cl	167763762	NAPYPXWLUOEKEO-SSDOTTSWSA-N	178.659	3.331	50	20	AGGD	in-vitro
CCC[C@@H](CC)CCl	85044640	HNPSPZLLSHTUMI-SSDOTTSWSA-N	134.650	3.052	50	20	AGGD	
ClCC1(C2CCC2)CCC1	161624621	ICJUVKUCLYEOIM-UHFFFAOYSA-N	158.672	3.196	50	20	AGGD	
CC(C)CC1(CCl)CC1	85043238	NFAPXZGMSJNLCR-UHFFFAOYSA-N	146.661	3.052	50	20	AGGD	
Fc1ccc2c(c1)CC=C2CCCl	104506240	CHSJDOWECZCELZ-UHFFFAOYSA-N	196.652	3.394	50	20	AGGD	
ClCc1ccc2cnsc2c1	575442087	NZZYTCKIFRQNCY-UHFFFAOYSA-N	183.663	3.035	50	20	AGGD	
CC[C@H]1CCC[C@H](OC(=O)Cl)C1	167074896	RRNMADQDUSGJMB-YUMQZZPRSA-N	190.670	3.331	50	20	AGGD	
Cc1cccc([C@H](C)CCl)c1	78750031	YFAKRGSMPRBZEY-SECBINFHSA-N	168.667	3.337	50	20	AGGD	
C[C@@H]1CCCCC[C@H]1Br	49853097	FQZAOSUGDHWARG-HTQZYQBOSA-N	191.112	3.350	50	20	AGGD	
CC[C@@H](C)[C@@H](CC)CBr	87177258	RIFMEAFINBASQY-SFYZADRCSA-N	193.128	3.454	50	20	AGGD	
ClCc1ccc2ccoc2c1	238531580	XNRNRENKWWVOLP-UHFFFAOYSA-N	166.607	3.172	50	20	AGGD	
C=CCCC[C@@H](F)CBr	585142463	GTLRAODHJGYGOM-SSDOTTSWSA-N	195.075	3.076	50	20	AGGD	
C[C@@H](Cl)c1ccc(Cl)o1	261508499	TYRVSAPIFXGKLD-SCSAIBSYSA-N	165.019	3.233	50	20	AGGD	
Cc1ccc(CCCCl)cc1C	60711263	VERLREWOFGUFHQ-UHFFFAOYSA-N	182.694	3.475	50	20	AGGD	
CC(C)CCC1(CCl)CC1	85043298	ONNDWLGRXXWKRB-UHFFFAOYSA-N	160.688	3.442	50	20	AGGD	
CC[C@@H](CCl)Cc1ccco1	85045143	BBDIEFTWWINFEH-MRVPVSSYSA-N	172.655	3.087	50	20	AGGD	
CC(C)C[C@H](CCl)C1CC1	162189305	ZAMOVHCWPFBGIT-SECBINFHSA-N	160.688	3.298	50	20	AGGD	
ClC[C@@]1(C2CCC2)C[C@@H]2C[C@@H]2C1	253115835	IWCUAIVUNIWHCT-JZYVYDRUSA-N	184.710	3.442	50	20	AGGD	
CC[C@H](C)C1(CCl)CCOCC1	87176703	DMZALEPDWCEUTK-VIFPVBQESA-N	190.714	3.068	50	20	AGGD	
C[C@@H]1CC[C@@H](Br)C[C@H]1C	251850046	OXCPCCLGUDBVKI-BWZBUEFSSA-N	191.112	3.206	50	20	AGGD	
Cc1cc(F)c(CCl)cc1F	87189100	LTQRIGVRQSXSIK-UHFFFAOYSA-N	176.593	3.012	50	20	AGGD	
CC[C@@H](C)[C@@H](C)CCCl	90500559	FKUBXWPGZAKUSU-SFYZADRCSA-N	148.677	3.298	50	20	AGGD	
CCC[C@H](CCl)C1CCC1	161627641	TXJQDMFIOHQPLC-SECBINFHSA-N	160.688	3.442	50	20	AGGD	
CCc1cc(CC)c(CCl)c(C)n1	584883322	PTNNLFWUMIIJAS-UHFFFAOYSA-N	197.709	3.254	50	20	AGGD	
CCCCC(C)(C)CCl	78750223	MYERGYSSJVDQLH-UHFFFAOYSA-N	148.677	3.442	50	20	AGGD	
CCCCC[C@@]1(CCl)CCOC1	85045771	GWIHIBGNLADOEQ-JTQLQIEISA-N	190.714	3.212	50	20	AGGD	
CCC[C@@H](CCl)C(C)C	85045012	WGUCHSAIHIHWQD-QMMMGPOBSA-N	148.677	3.298	50	20	AGGD	
CCC[C@@H](CBr)C(C)C	85053117	BTAJDCOZCFSZOT-QMMMGPOBSA-N	193.128	3.454	50	20	AGGD	
CC(C)[C@@](C)(CCl)C1CC1	133873411	PIRVHFXKUPTHLU-SECBINFHSA-N	160.688	3.298	50	20	AGGD	
C[C@@H](CCl)CC1=CCCC1	306689611	OKQJENUDNQEFAF-MRVPVSSYSA-N	158.672	3.362	50	20	AGGD	
Cc1cc(CCCl)ccc1Cl	71425229	VDVKTJWPGNZCFU-UHFFFAOYSA-N	189.085	3.430	50	20	AGGD	
C[C@H](CCl)c1ccc(F)cc1	49778428	JEPCEUCSFXJZSV-SSDOTTSWSA-N	172.630	3.168	50	20	AGGD	
CC(C)c1ccc([C@@H](O)CCl)cc1	12506267	WDHPUCNTAHSKSY-NSHDSACASA-N	198.693	3.082	50	20	AGGD	
CCCc1cccc(CCl)c1	80809831	DORJRWIFNFLSDA-UHFFFAOYSA-N	168.667	3.378	50	20	AGGD	
CC[C@@H](C)C(C)(C)CCl	87176670	PRKWPJXSBWVGON-SSDOTTSWSA-N	148.677	3.298	50	20	AGGD	
C[C@H]1CCCCC[C@H]1Br	49853098	FQZAOSUGDHWARG-JGVFFNPUSA-N	191.112	3.350	50	20	AGGD	
O=C(Cl)N1CCCCCCCC1	143415902	ARRJKPZUGOYXFU-UHFFFAOYSA-N	189.686	3.001	50	20	AGGD	
CCC[C@H](CCl)C(C)C	85045013	WGUCHSAIHIHWQD-MRVPVSSYSA-N	148.677	3.298	50	20	AGGD	
CCC[C@H](C)C1(CCl)CC1	233327348	VTKHGCQNNCQKPB-QMMMGPOBSA-N	160.688	3.442	50	20	AGGD	
Fc1cccc(CCCCl)c1F	60711354	SZINJYLWHCHKIM-UHFFFAOYSA-N	190.620	3.136	50	20	AGGD	
CC(C)C1(CCl)CCCC1	87155618	NRXCPJOCBPJXDE-UHFFFAOYSA-N	160.688	3.442	50	20	AGGD	
CC(C)[C@H](CCl)C[C@H]1CCCO1	85044928	KCYHMRPDACGKOC-VHSXEESVSA-N	190.714	3.067	50	20	AGGD	
CC(C)C[C@@H](C)CCBr	146122505	LMNLNIILMYXMHL-QMMMGPOBSA-N	193.128	3.454	50	20	AGGD	
CC1(C)CCC(Cl)=C(C#N)C1	669370303	GJXOTKIIRYBJLI-UHFFFAOYSA-N	169.655	3.213	50	20	AGGD	
COCCC[C@@H](CCl)CC(C)C	85044524	RITHWMRRWRGOMP-SNVBAGLBSA-N	192.730	3.314	50	20	AGGD	
CC(C)[C@@H](C)[C@@H](C)CCl	104712286	HLMFAXZQFKJNCL-JGVFFNPUSA-N	148.677	3.153	50	20	AGGD	
ClC[C@H]1CCCC12CCC2	307142299	DWDVJCIAXCDYSG-MRVPVSSYSA-N	158.672	3.196	50	20	AGGD	
CC1(C)CCCC(C#N)=C1Cl	669370341	IDHCVZHGCWGQQL-UHFFFAOYSA-N	169.655	3.213	50	20	AGGD	
CCOCC[C@@H](CCl)CC(C)C	85044507	ZDZQXJWAXKAOFA-SNVBAGLBSA-N	192.730	3.314	50	20	AGGD	
Fc1ccc(OCCl)cc1Cl	86491211	DLZPGXPOSGLLDX-UHFFFAOYSA-N	195.020	3.054	50	20	AGGD	
CCOCCC(CC)(CC)CCl	85043879	BPVMQDCOTGZFBD-UHFFFAOYSA-N	192.730	3.458	50	20	AGGD	
C=CC[C@](C)(CC)CCl	306250724	ZAELAPGBNLYBPP-QMMMGPOBSA-N	146.661	3.218	50	20	AGGD	
CCC[C@H](C)CCBr	2392179	VTHCZPQORQUSGN-ZETCQYMHSA-N	179.101	3.208	50	20	AGGD	
CC1(C)CCC[C@@H]1CCl	78750328	VXHZVGRNBROXKC-SSDOTTSWSA-N	146.661	3.052	50	20	AGGD	
Cc1nn(C2CCCC2)cc1CCl	40538528	KMMJBBYDPYVPCL-UHFFFAOYSA-N	198.697	3.045	50	20	AGGD	
CCC[C@H](C)CCCl	104719891	FHDSQIUCCGFXNL-ZETCQYMHSA-N	134.650	3.052	50	20	AGGD	
Cc1cc(CCCCl)cs1	83454167	WEGQOVAOHMKHCY-UHFFFAOYSA-N	174.696	3.228	50	20	AGGD	
CC[C@]1(CCl)C[C@H]2CC[C@H]1C2	251277312	PUWMBLOUTQTOSD-LPEHRKFASA-N	172.699	3.442	50	20	AGGD	
C[C@H](CCl)C1CCCC1	84348975	CRTBHKMHLVEIQQ-SSDOTTSWSA-N	146.661	3.052	50	20	AGGD	
CCC[C@@H](CCl)C[C@@H]1CCCO1	85044693	QTLMCDDGRLBZPR-ZJUUUORDSA-N	190.714	3.211	50	20	AGGD	
CCC[C@@H](C)CCCl	104719887	FHDSQIUCCGFXNL-SSDOTTSWSA-N	134.650	3.052	50	20	AGGD	
CCCCCCO[C@@H](C)Cl	34515153	HGVHQFUEMZVILB-QMMMGPOBSA-N	164.676	3.168	50	20	AGGD	
C[C@H](CCl)COCc1ccccc1	70066754	JSQVIFJQSOVILN-SNVBAGLBSA-N	198.693	3.078	50	20	AGGD	
C=CCCC[C@H](C)CBr	82770482	VFHYBBPHTKQUJM-QMMMGPOBSA-N	191.112	3.374	50	20	AGGD	
CCc1coc([C@@H](Cl)C(C)C)n1	584881689	ZLOOCIWRGAZUJR-QMMMGPOBSA-N	187.670	3.173	50	20	AGGD	
CCSCC[C@H](CC)CCl	131897498	BTVFFJACKUOSBI-QMMMGPOBSA-N	180.744	3.395	50	20	AGGD	
C=C[C@@](C)(CCl)CCC	167321071	UBMKKHONCFHYCR-MRVPVSSYSA-N	146.661	3.218	50	20	AGGD	
CC(C)CC[C@H](C)CBr	82770375	VUPHYDDJZBCNEX-QMMMGPOBSA-N	193.128	3.454	50	20	AGGD	
CCOCCC[C@@](C)(CC)CCl	85044318	XXTBANBFRHKRPC-SNVBAGLBSA-N	192.730	3.458	50	20	AGGD	
CC[C@@H](Cl)Cc1cccs1	58003936	NDTKJSIIZMVVQH-SSDOTTSWSA-N	174.696	3.308	50	20	AGGD	in-vitro
C[C@@H](CCl)C1CCCCC1	78749922	IHJVOEMDTMQZMA-QMMMGPOBSA-N	160.688	3.442	50	20	AGGD	
CCCC1(CBr)CCC1	85050926	IZIPMJCNFJBYPU-UHFFFAOYSA-N	191.112	3.352	50	20	AGGD	
CCC[C@@H](C)[C@H](C)CCl	80448015	IFWRKRRCYDYIRD-HTQZYQBOSA-N	148.677	3.298	50	20	AGGD	
C=CC[C@](C)(CCl)C(C)C	307168067	UBMQKTVBHLUMTO-SECBINFHSA-N	160.688	3.464	50	20	AGGD	
CCCC(CCl)CCC	78364840	PJFVQKKKKWEEIF-UHFFFAOYSA-N	148.677	3.442	50	20	AGGD	
CCC(CC)(CCl)CCCOC	85043889	XHLZCDQAMHJAMJ-UHFFFAOYSA-N	192.730	3.458	50	20	AGGD	
CC(C)(CCl)C1CCCC1	130005398	XQPIEWOWHSXCID-UHFFFAOYSA-N	160.688	3.442	50	20	AGGD	
C[C@@H]1CCCC[C@@H]1CCCl	104735490	SOQCGPHKZZVFAN-RKDXNWHRSA-N	160.688	3.442	50	20	AGGD	
C[C@@H](CCl)CCC[C@@H]1CCCO1	83532024	CUEIMOPZIFLXDN-NXEZZACHSA-N	190.714	3.211	50	20	AGGD	
ClCc1cccc2cnsc12	402969600	ZVCMSUWVQPCUMG-UHFFFAOYSA-N	183.663	3.035	50	20	AGGD	
CCCC[C@H](C)CCl	78750465	VVROFNMTCHTDES-ZETCQYMHSA-N	134.650	3.052	50	20	AGGD	
C[C@@H](c1ccccc1)[C@@H](C)Cl	59200581	SEUVTFCWARSJQR-RKDXNWHRSA-N	168.667	3.417	50	20	AGGD	
C[C@H]1C[C@@H](Cl)CC[C@H]1C	84836957	GTEAJABXKIWBQR-CSMHCCOUSA-N	146.661	3.050	50	20	AGGD	
CCC[C@@H](C)CCCCl	60711364	OULWTNOWNRATLT-MRVPVSSYSA-N	148.677	3.442	50	20	AGGD	
ClCCCCOC1CCCCC1	43640760	KVRGMCLLMCRGIO-UHFFFAOYSA-N	190.714	3.355	50	20	AGGD	
CC[C@H](C)[C@@H](C)CCCl	90500560	FKUBXWPGZAKUSU-YUMQZZPRSA-N	148.677	3.298	50	20	AGGD	
C[C@H]1C[C@H](Cl)CC[C@H]1C	82838398	GTEAJABXKIWBQR-GJMOJQLCSA-N	146.661	3.050	50	20	AGGD	
CC(C)(C)c1ccc(CCl)nc1	238122075	BTHIKKQMANHYEI-UHFFFAOYSA-N	183.682	3.118	50	20	AGGD	
FC1(F)CC[C@@H](CCCCl)C1	300774188	ROQATXUPKZCFRC-SSDOTTSWSA-N	182.641	3.441	50	20	AGGD	
Cc1cccc([C@@H](C)CCl)c1	78750029	YFAKRGSMPRBZEY-VIFPVBQESA-N	168.667	3.337	50	20	AGGD	
CCSCC[C@@H](C)CCl	131889400	BJSOUUATWFQEAI-SSDOTTSWSA-N	166.717	3.005	50	20	AGGD	
CCSCCC[C@@H](C)CCl	131413214	WKZHAEWVJOUCRV-MRVPVSSYSA-N	180.744	3.395	50	20	AGGD	
C[C@@H](CCl)CCC[C@H]1CCCO1	83532026	CUEIMOPZIFLXDN-ZJUUUORDSA-N	190.714	3.211	50	20	AGGD	
CC(C)(C)C[C@H](C#N)O[Si](C)(C)C	169927405	HIJMFPIEONREOV-SECBINFHSA-N	199.370	3.166	50	20	AGGD	in-vitro
Cc1cccc(C[C@H](C)CCl)c1	82764814	VTAGUXLCKANNOL-JTQLQIEISA-N	182.694	3.412	50	20	AGGD	
CCC1(CCl)CCCC1	85043444	DDUBLCPFSLYTPK-UHFFFAOYSA-N	146.661	3.196	50	20	AGGD	
CC(C)C1(CCl)C[C@@H]2C[C@H]2C1	126967511	LIQGDBNDYMBRGK-IUCAKERBSA-N	172.699	3.298	50	20	AGGD	
ClC[C@@]1(C2CC2)CC=CCC1	306371718	HMBMCCCJGMJROK-SNVBAGLBSA-N	170.683	3.362	50	20	AGGD	
CCSCCC(C)(C)CCl	131869934	CGAPPRHBIJFFDR-UHFFFAOYSA-N	180.744	3.395	50	20	AGGD	
CCC[C@](C)(CCl)CCCOC	85043640	AITLDAAKPBRMAL-JTQLQIEISA-N	192.730	3.458	50	20	AGGD	
C[C@H]1C[C@@H](OC(=O)Cl)CC[C@H]1C	167075550	FRTXPIBAOLUKNY-CSMHCCOUSA-N	190.670	3.187	50	20	AGGD	
C[C@H]1CC[C@H](CC(C)(C)CCl)O1	232061121	VRQAACFXZUONMV-DTWKUNHWSA-N	190.714	3.209	50	20	AGGD	
C=CC[C@@H](CBr)CCC	306411373	OCXCPOOBLGEDLZ-MRVPVSSYSA-N	191.112	3.374	50	20	AGGD	
CC[C@](C)(CCl)C1CC1	156219904	VLPDILMGXFETHE-MRVPVSSYSA-N	146.661	3.052	50	20	AGGD	
CC(C)[C@@H](C)[C@H](C)CCl	104712293	HLMFAXZQFKJNCL-HTQZYQBOSA-N	148.677	3.153	50	20	AGGD	
C=C[C@](C)(CCl)C1CCC1	167322442	XLLIXTXXSKEDSQ-SECBINFHSA-N	158.672	3.218	50	20	AGGD	
CCOCC[C@H](CCl)CC(C)C	85044506	ZDZQXJWAXKAOFA-JTQLQIEISA-N	192.730	3.314	50	20	AGGD	
C[C@H](Cl)[C@@H](C)c1ccccc1	59200584	SEUVTFCWARSJQR-BDAKNGLRSA-N	168.667	3.417	50	20	AGGD	
C[C@@H](CCl)Cc1ccccc1	58003434	HLHOCGZSPWTARW-SECBINFHSA-N	168.667	3.104	50	20	AGGD	
Br[C@H]1CC12CCCCC2	215772836	NOWLLYLVAPANJG-ZETCQYMHSA-N	189.096	3.104	50	20	AGGD	
C[C@@H](CCl)CCC(F)(F)F	307103943	FRSKEZITUXBUSU-RXMQYKEDSA-N	174.593	3.204	50	20	AGGD	
CCC[C@@](C)(CCl)CCCOC	85043641	AITLDAAKPBRMAL-SNVBAGLBSA-N	192.730	3.458	50	20	AGGD	
CC1(C)C[C@H]1CCCBr	98044335	OKFCWYUDTZDLOH-SSDOTTSWSA-N	191.112	3.208	50	20	AGGD	
CC[C@H](C)[C@H](CC)CBr	87177265	RIFMEAFINBASQY-JGVFFNPUSA-N	193.128	3.454	50	20	AGGD	
C[C@@H]1CC[C@H](Cl)C[C@H]1C	251679073	GTEAJABXKIWBQR-PRJMDXOYSA-N	146.661	3.050	50	20	AGGD	
C[C@@H]1CCCC[C@@]1(C=O)CCCl	306217785	QXHSPOVUVLWJSH-ZJUUUORDSA-N	188.698	3.011	50	20	AGGD	
ClCc1ccc(-c2cocn2)cc1	498035804	IIBJORSCERKTFS-UHFFFAOYSA-N	193.633	3.080	50	20	AGGD	
Cc1cc(CCl)cnc1C(F)F	238480506	HLZCTIANBMVNPR-UHFFFAOYSA-N	191.608	3.066	50	20	AGGD	
O=CC1(CCl)CCCCCCC1	306345660	OVRYOXQCNRSRKD-UHFFFAOYSA-N	188.698	3.155	50	20	AGGD	
FC(F)(F)CC1(CCl)CCC1	307271893	CRWXUPKIGMJUHE-UHFFFAOYSA-N	186.604	3.348	50	20	AGGD	
CCc1coc([C@H](Cl)C(C)C)n1	584881688	ZLOOCIWRGAZUJR-MRVPVSSYSA-N	187.670	3.173	50	20	AGGD	
C[C@@H](CCl)C1CCCC1	84348972	CRTBHKMHLVEIQQ-ZETCQYMHSA-N	146.661	3.052	50	20	AGGD	
Cc1ccc(CCCCl)cc1	49651060	KNCOKAKPDUMOOO-UHFFFAOYSA-N	168.667	3.166	50	20	AGGD	
ClCc1cccc2sncc12	575441999	HMWLVGCQOGDNOW-UHFFFAOYSA-N	183.663	3.035	50	20	AGGD	
CO[C@@H]1CCCC[C@@H]1[C@@H](C)CCl	306518623	BMKNICLVOGPCQJ-IVZWLZJFSA-N	190.714	3.067	50	20	AGGD	
Cc1cccc(OC(=O)Cl)c1C	36404548	KHSARZOABTYDBM-UHFFFAOYSA-N	184.622	3.041	50	20	AGGD	
CC(C)=CC[C@@H](F)CBr	585142417	BEXKINPBSUKVBN-SSDOTTSWSA-N	195.075	3.076	50	20	AGGD	
CC[C@@H](C)[C@H](C)CBr	85663550	ZOMSTPBAJSHBBU-RNFRBKRXSA-N	179.101	3.064	50	20	AGGD	
Cc1cc(CCl)nc2ccccc12	34622352	FHGYGKQYTPEOPT-UHFFFAOYSA-N	191.661	3.282	50	20	AGGD	
CC(C)C[C@@H](C)CCCl	90500577	CXWJTBOCGYKKIG-QMMMGPOBSA-N	148.677	3.298	50	20	AGGD	
ClCCCCc1ccsc1	70651098	RFUJGMHWESPAQP-UHFFFAOYSA-N	174.696	3.310	50	20	AGGD	
CCCC[C@@H](C)CCl	78750457	VVROFNMTCHTDES-SSDOTTSWSA-N	134.650	3.052	50	20	AGGD	
CC[C@@](C)(CBr)C(C)C	87155680	SNAFBUSZKMBLEY-QMMMGPOBSA-N	193.128	3.454	50	20	AGGD	
C[C@H](CCl)[C@@H]1C[C@H]2CC[C@H]1C2	301004406	YNSZGTLCDHFPRX-KATARQTJSA-N	172.699	3.298	50	20	AGGD	
CC(C)C[C@H](C)CCBr	140799136	LMNLNIILMYXMHL-MRVPVSSYSA-N	193.128	3.454	50	20	AGGD	
C[C@H]1CCCC[C@]1(C=O)CCCl	306217783	QXHSPOVUVLWJSH-VHSXEESVSA-N	188.698	3.011	50	20	AGGD	
CCC[C@](C)(CC)CCl	78750169	HPCMGCHLRGHBHU-QMMMGPOBSA-N	148.677	3.442	50	20	AGGD	
CCCCOCCC1(CCl)CC1	85043244	FAFBJHNJSQVHJS-UHFFFAOYSA-N	190.714	3.212	50	20	AGGD	
Cc1ccccc1C[C@H](C)CCl	82764972	RXYBNVYCZVETGH-VIFPVBQESA-N	182.694	3.412	50	20	AGGD	
Cc1cc(F)ccc1CCCCl	70780682	VGZQJEZBAUTCOE-UHFFFAOYSA-N	186.657	3.306	50	20	AGGD	
CC1(C)C[C@@H]1CCCBr	85224582	OKFCWYUDTZDLOH-ZETCQYMHSA-N	191.112	3.208	50	20	AGGD	
CC[C@@H](C)CCCBr	2389891	QIXNVYCYRYRCAK-SSDOTTSWSA-N	179.101	3.208	50	20	AGGD	
CC(C)[C@@H](C)C1(CCl)CC1	306391848	ZBKZNVUZMMTQBH-MRVPVSSYSA-N	160.688	3.298	50	20	AGGD	
CC(C)[C@H](CCl)C1CCC1	161627867	CDADUBADXAVTJN-VIFPVBQESA-N	160.688	3.298	50	20	AGGD	
C=CCC(CBr)CC=C	214055862	JLBZSISUJWTEKA-UHFFFAOYSA-N	189.096	3.150	50	20	AGGD	
CC(C)(CCl)CC[C@H]1CCCO1	85042789	ZXJKNGDADIQIEF-SECBINFHSA-N	190.714	3.211	50	20	AGGD	
CCCc1cccc(C=C(C#N)C#N)c1	773909347	RCMFCXKNEKVANC-UHFFFAOYSA-N	196.253	3.070	50	20	AGGD	
C=CC[C@@H](CCl)C1CCC1	306671104	YHIVCWMFWXNXHT-VIFPVBQESA-N	158.672	3.218	50	20	AGGD	
O=C(Cl)c1ccc(C(F)F)s1	1537963098	UCWYZGBLCBOZNP-UHFFFAOYSA-N	196.605	3.065	50	20	AGGD	
CC(C)(C)[C@@H](CCl)C1CC1	162205999	ZYJSFEVONHRNPI-QMMMGPOBSA-N	160.688	3.298	50	20	AGGD	
ClCc1ccc(Cl)c(Cl)n1	167450980	IHOWWWKBTARALY-UHFFFAOYSA-N	196.464	3.127	50	20	AGGD	
CC(C)C[C@H](C)CCCl	90500580	CXWJTBOCGYKKIG-MRVPVSSYSA-N	148.677	3.298	50	20	AGGD	
CCC[C@H](C)[C@H](C)CCl	80448019	IFWRKRRCYDYIRD-JGVFFNPUSA-N	148.677	3.298	50	20	AGGD	
CC(C)C1(CCl)CCC1	87155613	MINORSHRZVXXHY-UHFFFAOYSA-N	146.661	3.052	50	20	AGGD	
CC[C@H](CCl)CC(C)C	85044431	OOFWNNSFLDPYQP-QMMMGPOBSA-N	148.677	3.298	50	20	AGGD	
CCCCOCC[C@@H](CC)CCl	85045120	NOBNRUIZJQBCCZ-SNVBAGLBSA-N	192.730	3.458	50	20	AGGD	
Cc1ccc2c(c1)C[C@H](Cl)CC2	536952528	DIYBMSOSPBYXEV-LLVKDONJSA-N	180.678	3.091	50	20	AGGD	
C[C@@H]1CC[C@H](OC(=O)Cl)C[C@H]1C	251653332	FRTXPIBAOLUKNY-PRJMDXOYSA-N	190.670	3.187	50	20	AGGD	
CCC[C@@](C)(CCl)C1CC1	164692617	IIQNWEVOMNSEQZ-VIFPVBQESA-N	160.688	3.442	50	20	AGGD	
ClC[C@H](C1CCCC1)C1CC1	162206719	VCIYWCSIOCHBLG-SNVBAGLBSA-N	172.699	3.442	50	20	AGGD	
CC[C@H](C)[C@@]1(CCl)CCCCO1	306313577	ORPHROORUJTMRO-UWVGGRQHSA-N	190.714	3.211	50	20	AGGD	
Cc1cccc(C)c1OC(=O)Cl	1705107	WPHOWHZYEOSZIS-UHFFFAOYSA-N	184.622	3.041	50	20	AGGD	
ClCCC[C@H]1C[C@H]2CC[C@H]1C2	126118937	RRVZWCUFFCQPBR-UTLUCORTSA-N	172.699	3.442	50	20	AGGD	
CCC[C@@H](CCl)C[C@H]1CCCO1	85044695	QTLMCDDGRLBZPR-NXEZZACHSA-N	190.714	3.211	50	20	AGGD	
CC(C)(CCl)CC(F)(F)F	307034922	WCHMXJWWARZJPO-UHFFFAOYSA-N	174.593	3.204	50	20	AGGD	
C[C@H](CCl)Cc1ccccc1	58003432	HLHOCGZSPWTARW-VIFPVBQESA-N	168.667	3.104	50	20	AGGD	
C[C@H]1C[C@H](OC(=O)Cl)CC[C@H]1C	167075759	FRTXPIBAOLUKNY-GJMOJQLCSA-N	190.670	3.187	50	20	AGGD	
COCCC[C@H](CCl)CC(C)C	85044525	RITHWMRRWRGOMP-JTQLQIEISA-N	192.730	3.314	50	20	AGGD	
CC[C@](C)(CCl)C1CCC1	161626951	PIYONOPBRPMQCF-SECBINFHSA-N	160.688	3.442	50	20	AGGD	
C=CC[C@H](CCl)CCSC	307040414	QQKHZJZXBMMHBE-QMMMGPOBSA-N	178.728	3.171	50	20	AGGD	
C=CCC1(CCl)C[C@H]2C[C@@H]2C1	307682981	SQNSTSMVDVHYJY-RKDXNWHRSA-N	170.683	3.218	50	20	AGGD	
CCCc1ccccc1CCl	104725617	TVFGUBMFGNNSHG-UHFFFAOYSA-N	168.667	3.378	50	20	AGGD	
CCOCCC[C@](C)(CC)CCl	85044317	XXTBANBFRHKRPC-JTQLQIEISA-N	192.730	3.458	50	20	AGGD	
CC[C@@H](CCl)C(C)(C)C	162481179	JRKORFYBWIWXNE-ZETCQYMHSA-N	148.677	3.298	50	20	AGGD	
CC(C)[C@H](C)[C@@H](C)CCl	104712290	HLMFAXZQFKJNCL-YUMQZZPRSA-N	148.677	3.153	50	20	AGGD	
ClCC1(Cc2ccsc2)CC1	85043347	ISYFJDRPXDRGOV-UHFFFAOYSA-N	186.707	3.310	50	20	AGGD	
C[C@@H]1CCC[C@](C=O)(CCCl)C1	306387537	ZOJVBHLEPCOLKK-ZJUUUORDSA-N	188.698	3.011	50	20	AGGD	
Fc1ccc2cnc(CCl)cc2c1	575624595	LUCWMAJTGDBVCS-UHFFFAOYSA-N	195.624	3.113	50	20	AGGD	
CC[C@H](C)C[C@H](C)CCl	85044168	JITBKZDTAFHRRF-YUMQZZPRSA-N	148.677	3.298	50	20	AGGD	
CC[C@@H](C)[C@H](C)CCCl	90500561	FKUBXWPGZAKUSU-HTQZYQBOSA-N	148.677	3.298	50	20	AGGD	
CC[C@H](C)[C@@H](C)CBr	85663548	ZOMSTPBAJSHBBU-BQBZGAKWSA-N	179.101	3.064	50	20	AGGD	
Br[C@H]1CCc2ccccc21	70163664	BVMGTUJYIOYCBX-VIFPVBQESA-N	197.075	3.069	50	20	AGGD	in-vitro
C[C@H]1CC[C@@H](CC(C)(C)CCl)O1	232061117	VRQAACFXZUONMV-IUCAKERBSA-N	190.714	3.209	50	20	AGGD	
C[C@H](CCl)CCC[C@H]1CCCO1	83532025	CUEIMOPZIFLXDN-UWVGGRQHSA-N	190.714	3.211	50	20	AGGD	
C[C@@H]1CC[C@H](Br)C[C@H]1C	251850047	OXCPCCLGUDBVKI-PRJMDXOYSA-N	191.112	3.206	50	20	AGGD	
CC(C)[C@H](C)C1(CCl)CC1	306391849	ZBKZNVUZMMTQBH-QMMMGPOBSA-N	160.688	3.298	50	20	AGGD	
ClC[C@@H](c1ccccc1)C1CC1	49779788	ILRVOTFRIKSMOM-NSHDSACASA-N	180.678	3.419	50	20	AGGD	
CC[C@@H](C)C1(CCl)CC1	87176713	SRUMTQRBGOKXAB-SSDOTTSWSA-N	146.661	3.052	50	20	AGGD	
CC(C)[C@@H](CCl)C[C@@H]1CCCO1	85044927	KCYHMRPDACGKOC-ZJUUUORDSA-N	190.714	3.067	50	20	AGGD	
Cc1nc2ccc(CCl)cc2s1	211724559	AEMKLAQKGNARFW-UHFFFAOYSA-N	197.690	3.344	50	20	AGGD	
CC(C)C1(CBr)CCC1	87155656	HIQAFHBNFRZBFY-UHFFFAOYSA-N	191.112	3.208	50	20	AGGD	
Cc1ccccc1[C@H](C)CCl	78750024	WHAOOGFMWMNOEH-SECBINFHSA-N	168.667	3.337	50	20	AGGD	
Cc1coc2ccc(CCl)cc12	1898199448	GWPKCFYMJWTSKZ-UHFFFAOYSA-N	180.634	3.480	50	20	AGGD	
CC[C@@H](CCl)Cc1ccccc1	84349058	MPZMBTWCBFPROA-SNVBAGLBSA-N	182.694	3.494	50	20	AGGD	
C=C(C)CC(C)(C)CBr	139985632	FITFGROSSJBNBG-UHFFFAOYSA-N	191.112	3.374	50	20	AGGD	
CCCC(C)(C)CCl	78750176	WLQHUPKANMBKDQ-UHFFFAOYSA-N	134.650	3.052	50	20	AGGD	
CCC[C@@H](CCl)C1CCC1	161627514	TXJQDMFIOHQPLC-VIFPVBQESA-N	160.688	3.442	50	20	AGGD	
C=CCC[C@H](CC)CBr	404476782	XJRLYOVAFGFANB-QMMMGPOBSA-N	191.112	3.374	50	20	AGGD	
CCC[C@H](CCl)C[C@H]1CCCO1	85044694	QTLMCDDGRLBZPR-VHSXEESVSA-N	190.714	3.211	50	20	AGGD	
Fc1cc(OCCl)ccc1Cl	133220293	XMOULXCKUIRINP-UHFFFAOYSA-N	195.020	3.054	50	20	AGGD	
ClCC1(C2CCC2)C[C@@H]2C[C@H]2C1	161648608	IWCUAIVUNIWHCT-IUCAKERBSA-N	184.710	3.442	50	20	AGGD	
C[C@H](CCl)[C@H]1C[C@H]2CC[C@H]1C2	301004409	YNSZGTLCDHFPRX-XFWSIPNHSA-N	172.699	3.298	50	20	AGGD	
C[C@@H]1CC[C@@H](OC(=O)Cl)C[C@H]1C	251653328	FRTXPIBAOLUKNY-BWZBUEFSSA-N	190.670	3.187	50	20	AGGD	
Cc1ccccc1SC/C=C/C#N	307324074	JOEUDXCFVMVKFI-SNAWJCMRSA-N	189.283	3.167	50	20	AGGD	
CC[C@@H]1CCC[C@@H](OC(=O)Cl)C1	167074986	RRNMADQDUSGJMB-HTQZYQBOSA-N	190.670	3.331	50	20	AGGD	
CC(C)(C)C[C@@H](C#N)O[Si](C)(C)C	169927402	HIJMFPIEONREOV-VIFPVBQESA-N	199.370	3.166	50	20	AGGD	in-vitro
CC[C@@H](C)[C@H](C)CCBr	238797398	DBMOEFMPGXUHCF-HTQZYQBOSA-N	193.128	3.454	50	20	AGGD	
C[C@H]1CCC[C@](C=O)(CCCl)C1	306387535	ZOJVBHLEPCOLKK-UWVGGRQHSA-N	188.698	3.011	50	20	AGGD	
CC[C@H](CCl)C1CCCC1	130022439	IORYTABRZJQHIS-MRVPVSSYSA-N	160.688	3.442	50	20	AGGD	
CCCCC1(CCl)CC1	85043239	OKQVBNVCLSLYJV-UHFFFAOYSA-N	146.661	3.196	50	20	AGGD	
C=CC[C@H](CCl)CC(C)C	306195784	KEWUKQWIVFHCGD-VIFPVBQESA-N	160.688	3.464	50	20	AGGD	
Cc1ccc(C)c(CCCCl)c1	60711217	QZYOAFIFBUCORV-UHFFFAOYSA-N	182.694	3.475	50	20	AGGD	
Cc1ccc(F)cc1CCCCl	70780468	ZTRKKBDXCSOPSG-UHFFFAOYSA-N	186.657	3.306	50	20	AGGD	
CC[C@H](C)C1(CCl)CC1	87176715	SRUMTQRBGOKXAB-ZETCQYMHSA-N	146.661	3.052	50	20	AGGD	
CC[C@H](CBr)[C@H](C)CC	87177263	RIFMEAFINBASQY-HTQZYQBOSA-N	193.128	3.454	50	20	AGGD	
CC[C@@H](C)[C@]1(CCl)CCCOC1	227925508	LRQWNHPEWOWIQV-ZJUUUORDSA-N	190.714	3.068	50	20	AGGD	
CCC[C@@H](CBr)C1CC1	162197326	CETMFBRDNVNNJW-QMMMGPOBSA-N	191.112	3.208	50	20	AGGD	
COCCCC1(CCl)CCCC1	85043493	LGTPTIYRQHNRSC-UHFFFAOYSA-N	190.714	3.212	50	20	AGGD	
Fc1ccc(OCCl)c(Cl)c1	86491168	WIWPPSGNAPEXDJ-UHFFFAOYSA-N	195.020	3.054	50	20	AGGD	
CC[C@H]1CCC[C@@](C=O)(CCl)C1	307539536	YPKWVSZKBKVJMV-UWVGGRQHSA-N	188.698	3.011	50	20	AGGD	
CC[C@H](C)CCCCl	60711390	HKKQSNCJIFHCQD-ZETCQYMHSA-N	134.650	3.052	50	20	AGGD	
CC(C)(C)CCCCCl	60711416	YEKDCFFOCHECCJ-UHFFFAOYSA-N	148.677	3.442	50	20	AGGD	
C[C@H](CCl)Cc1ccccc1F	82764979	VEHFFKDUOWGHLV-QMMMGPOBSA-N	186.657	3.243	50	20	AGGD	
CCCC1(CCl)C[C@H]2C[C@@H]2C1	126966776	SOKMIVWJKUAMQP-RKDXNWHRSA-N	172.699	3.442	50	20	AGGD	
C=CC[C@H](CBr)C(C)C	205932373	CEBFSWPMSOKZET-MRVPVSSYSA-N	191.112	3.230	50	20	AGGD	
Fc1c(Cl)cccc1OCCl	130645664	ZNOHHCJGDITWCA-UHFFFAOYSA-N	195.020	3.054	50	20	AGGD	
O=C(Cl)OC1CCCCCC1	145984021	DOSVNAJYHYHGJA-UHFFFAOYSA-N	176.643	3.085	50	20	AGGD	
ClCc1cc(Cl)cc(Cl)n1	95763622	OZAOBKLEVCLUMH-UHFFFAOYSA-N	196.464	3.127	50	20	AGGD	
C[C@@H](CCl)C[Si](C)(C)C	199234111	YQFWHIICMPQRDZ-ZETCQYMHSA-N	164.752	3.200	50	20	AGGD	
ClCc1ccc2sncc2c1	575442429	YCGAZUBQELUPQN-UHFFFAOYSA-N	183.663	3.035	50	20	AGGD	
FC1(F)CCC[C@H]1CCCCl	307537034	LXXGIHLWRUWFKD-ZETCQYMHSA-N	182.641	3.441	50	20	AGGD	
CC(C)(CCl)Cc1ccoc1	162757432	QMKBTEAEHFDLIT-UHFFFAOYSA-N	172.655	3.087	50	20	AGGD	
ClC[C@@]1(C2CC2)C[C@@H]2C[C@@H]2C1	252908554	YIQFYNFMYFABTP-MBTKJCJQSA-N	170.683	3.052	50	20	AGGD	
C[C@@H]1CCCCC[C@@H]1Br	49853095	FQZAOSUGDHWARG-SFYZADRCSA-N	191.112	3.350	50	20	AGGD	
CC(C)C[C@@]1(CCl)CCCCO1	306154301	BCIHDBDIMPXHSA-SNVBAGLBSA-N	190.714	3.211	50	20	AGGD	
CSCC[C@H](CCl)C(C)C	131896418	OHSCQKPLUJXBLF-MRVPVSSYSA-N	180.744	3.251	50	20	AGGD	
C[C@H](Cl)[C@H](C)c1ccccc1	59200585	SEUVTFCWARSJQR-IUCAKERBSA-N	168.667	3.417	50	20	AGGD	
CCC[C@@H](CCl)CCCOC	85044755	BCIKFFSAACBSKP-SECBINFHSA-N	178.703	3.068	50	20	AGGD	
C[C@H](CCl)C[C@@H]1CCC(C)(C)O1	166450326	WJPQWWAWAQNUNJ-IUCAKERBSA-N	190.714	3.209	50	20	AGGD	
CC[C@H](C)C1(CCl)CCC1	87176709	OYDJHJBJIAZVRU-QMMMGPOBSA-N	160.688	3.442	50	20	AGGD	
CC[C@H](CBr)C(C)C	83822256	KHNFYUURJZUZIA-SSDOTTSWSA-N	179.101	3.064	50	20	AGGD	
C[C@@H](CCl)c1cccc(F)c1	78946192	UIPBIKIRZLBSGX-ZETCQYMHSA-N	172.630	3.168	50	20	AGGD	
C=CC[C@@H](CCl)C(C)C	307522604	CETOESQUMUSNMZ-QMMMGPOBSA-N	146.661	3.074	50	20	AGGD	
CCC[C@H](CCl)C[C@@H]1CCCO1	85044692	QTLMCDDGRLBZPR-UWVGGRQHSA-N	190.714	3.211	50	20	AGGD	
C[C@@H](OC(=O)Cl)c1ccccc1	39592430	PSODYUROWJSUIJ-SSDOTTSWSA-N	184.622	3.123	50	20	AGGD	
CC[C@@]1(CCl)C[C@H]2CC[C@H]1C2	251277307	PUWMBLOUTQTOSD-GUBZILKMSA-N	172.699	3.442	50	20	AGGD	
O=CC1(CCCl)CCCCCC1	306450201	BUJDPPJHUKIZHD-UHFFFAOYSA-N	188.698	3.155	50	20	AGGD	
CC[C@H](C)[C@H](C)CCBr	238302559	DBMOEFMPGXUHCF-JGVFFNPUSA-N	193.128	3.454	50	20	AGGD	
CC(C)SCC[C@H](C)CCl	306815928	DIRTWSWXPMGIDP-QMMMGPOBSA-N	180.744	3.393	50	20	AGGD	
CCC[C@H](CCl)C1CC1	162189826	JAPBJFGOCKWKKJ-MRVPVSSYSA-N	146.661	3.052	50	20	AGGD	
C=CCC[C@@H](CC)CBr	404476778	XJRLYOVAFGFANB-MRVPVSSYSA-N	191.112	3.374	50	20	AGGD	
CC(C)c1coc([C@@H](C)Cl)n1	584881072	LNACXFLJXQFWMI-ZCFIWIBFSA-N	173.643	3.098	50	20	AGGD	
Cl[C@@H]1CCSc2ccccc21	26516214	XNIFKIVRZQSVTC-MRVPVSSYSA-N	184.691	3.462	50	20	AGGD	
CC(C)[C@@H](C)CCBr	140104299	FPYOHXBSIZXFCZ-ZETCQYMHSA-N	179.101	3.064	50	20	AGGD	
C=CC[C@@H](CCl)CCC	307563165	WQQKCHYJZFMYEU-MRVPVSSYSA-N	146.661	3.218	50	20	AGGD	
ClCC1(C2CC2)CCCC1	162187947	ASNZTNFPKSHEMI-UHFFFAOYSA-N	158.672	3.196	50	20	AGGD	
C=C[C@@](C)(CCl)C1CCC1	167322328	XLLIXTXXSKEDSQ-VIFPVBQESA-N	158.672	3.218	50	20	AGGD	
CSCCCC(C)(C)CCl	131870367	JPFBPLUUFBNUQF-UHFFFAOYSA-N	180.744	3.395	50	20	AGGD	
Cl[C@H]1CCSc2ccccc21	26516215	XNIFKIVRZQSVTC-QMMMGPOBSA-N	184.691	3.462	50	20	AGGD	
CCCc1ccc(OC)c(CCl)c1	238282688	YEZPHNFPEGCUJM-UHFFFAOYSA-N	198.693	3.387	50	20	AGGD	
C=C[C@](C)(CCl)CC(C)C	167340581	GXXZWOOFBFCXSI-VIFPVBQESA-N	160.688	3.464	50	20	AGGD	
C[C@H](CCl)Cc1ccc(F)cc1	82764929	OJPGUQMQIDCRKE-QMMMGPOBSA-N	186.657	3.243	50	20	AGGD	
C=CC[C@@H](CCl)CC(C)C	306195783	KEWUKQWIVFHCGD-SECBINFHSA-N	160.688	3.464	50	20	AGGD	
ClCc1ccc(-c2ccon2)cc1	95830146	SZRBXIBISJMSGE-UHFFFAOYSA-N	193.633	3.080	50	20	AGGD