CODE	CASRN	Name	ShortName	IntendedTarget	StructureCategory	UseCategory	AssaysTested	Hits	HitRatio	SelectiveHits	SelectiveHitRatio	CytotoxAssaysTested	CytotoxHits	CytotoxHitRatio	Min	Max	Median	Mad	Burst.median	Burst.mad	Skew	Zmax	Range	CytotoxMin	CytotoxMax	R1	R2	R3	R4	R5	R6	R7	R8	R9	R10	R11	R12	R13	R14	R15	R16	R17	R18	R19	R20	R21	R22	R23	R24	R25	R26	R1.cytotox	R2.cytotox	R3.cytotox	R4.cytotox	R5.cytotox	R6.cytotox	R7.cytotox	R8.cytotox	R9.cytotox	R10.cytotox	R11.cytotox	R12.cytotox	R13.cytotox	R14.cytotox	R15.cytotox	R16.cytotox	R17.cytotox	R18.cytotox	R19.cytotox	R20.cytotox	R21.cytotox	R22.cytotox	R23.cytotox	R24.cytotox	R25.cytotox	R26.cytotox	Rotroff_COMPOSITE_SCORE_SCALED_AGONIST	Rotroff_COMPOSITE_SCORE_SCALED_ANTAGONIST	Rotroff_COMPOSITE_SCORE_SCALED_BINDING	Rotroff_COMPOSITE_SCORE_SCALED_GROWTH	Rotroff_INTERACTION_SCORE	EAS.score	Z.mean	logP	BindingTot	BindingPos	BindingMax	TATot	TAPos	TAMax	ProfTot	ProfPos	ProfMax	UterotrophicTot	UterotrophicPos	UterotrophicMax	Nhit.ER.assay	Nhit.ER.technology	MaxAUC	MaxAUCminR1	Technology.NVS	Technology.OT.PP	Technology.OT.PDNA	Technology.ATG	Technology.Tox21.Ag	Technology.ACEA	Technology.Tox21.Ant	Activity.Class	All.hits.lowZ	All.hits.lowEmax	NVS_NR_bER	NVS_NR_hER	NVS_NR_mERa	OT_ER_ERaERa_0480	OT_ER_ERaERa_1440	OT_ER_ERaERb_0480	OT_ER_ERaERb_1440	OT_ER_ERbERb_0480	OT_ER_ERbERb_1440	OT_ERa_EREGFP_0120	OT_ERa_EREGFP_0480	ATG_ERa_TRANS_perc	ATG_ERE_CIS_perc	Tox21_ERa_BLA_Agonist_ratio	Tox21_ERa_LUC_BG1_Agonist	ACEA_T47D_80hr_Positive	Tox21_ERa_BLA_Antagonist_ratio	Tox21_ERa_LUC_BG1_Antagonist	EMAX:NVS_NR_bER	EMAX:NVS_NR_hER	EMAX:NVS_NR_mERa	EMAX:OT_ER_ERaERa_0480	EMAX:OT_ER_ERaERa_1440	EMAX:OT_ER_ERaERb_0480	EMAX:OT_ER_ERaERb_1440	EMAX:OT_ER_ERbERb_0480	EMAX:OT_ER_ERbERb_1440	EMAX:OT_ERa_EREGFP_0120	EMAX:OT_ERa_EREGFP_0480	EMAX:ATG_ERa_TRANS_perc	EMAX:ATG_ERE_CIS_perc	EMAX:Tox21_ERa_BLA_Agonist_ratio	EMAX:Tox21_ERa_LUC_BG1_Agonist	EMAX:ACEA_T47D_80hr_Positive	EMAX:Tox21_ERa_BLA_Antagonist_ratio	EMAX:Tox21_ERa_LUC_BG1_Antagonist	MAXCONC:NVS_NR_bER	MAXCONC:NVS_NR_hER	MAXCONC:NVS_NR_mERa	MAXCONC:OT_ER_ERaERa_0480	MAXCONC:OT_ER_ERaERa_1440	MAXCONC:OT_ER_ERaERb_0480	MAXCONC:OT_ER_ERaERb_1440	MAXCONC:OT_ER_ERbERb_0480	MAXCONC:OT_ER_ERbERb_1440	MAXCONC:OT_ERa_EREGFP_0120	MAXCONC:OT_ERa_EREGFP_0480	MAXCONC:ATG_ERa_TRANS_perc	MAXCONC:ATG_ERE_CIS_perc	MAXCONC:Tox21_ERa_BLA_Agonist_ratio	MAXCONC:Tox21_ERa_LUC_BG1_Agonist	MAXCONC:ACEA_T47D_80hr_Positive	MAXCONC:Tox21_ERa_BLA_Antagonist_ratio	MAXCONC:Tox21_ERa_LUC_BG1_Antagonist	Z:NVS_NR_bER	Z:NVS_NR_hER	Z:NVS_NR_mERa	Z:OT_ER_ERaERa_0480	Z:OT_ER_ERaERa_1440	Z:OT_ER_ERaERb_0480	Z:OT_ER_ERaERb_1440	Z:OT_ER_ERbERb_0480	Z:OT_ER_ERbERb_1440	Z:OT_ERa_EREGFP_0120	Z:OT_ERa_EREGFP_0480	Z:ATG_ERa_TRANS_perc	Z:ATG_ERE_CIS_perc	Z:Tox21_ERa_BLA_Agonist_ratio	Z:Tox21_ERa_LUC_BG1_Agonist	Z:ACEA_T47D_80hr_Positive	Z:Tox21_ERa_BLA_Antagonist_ratio	Z:Tox21_ERa_LUC_BG1_Antagonist
C100005	 100-00-5	4-Chloronitrobenzene; Benzene, 1-chloro-4-nitro-; p-Chloronitrobenzene	1-Chloro-4-nitrobenzene		phenyl nitro chloro	Industrial intermediate	632	0	0	0	0	23	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.122357036225902	NA	1.844	1	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.13	0.317	6.3	0.833	0.87	0.987	1.38	0.264	10.3	4.1	2.01	2.51	11.6	5	7.02	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C100016	 100-01-6	4-Nitroaniline	4-Nitroaniline		aniline nitro	Industrial intermediate	633	3	0.0047	1	0.0016	23	2	0.087	4.71	5.8	5.5	0.42	4.7	0.29	-0.51	3.8	1.1	4.6	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.221907875999788	NA	1.575	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.81	2.12	2.41	1.58	1.3	1.49	0.671	0.156	7.85	3.81	0.783	5.63	4.13	31.7	1.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C100027	 100-02-7	4-Nitrophenol (p-Nitrophenol)	4-Nitrophenol		phenol nitro	Industrial Intermediate/precursor	632	6	0.0095	6	0.0095	23	0	0	4.36	9	4.8	0.42	3	0.29	0.69	20	4.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.07657872701758	NA	1.906	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.04	0.867	6.74	0.757	1.67	3.06	0.753	0.32	10.7	2.23	3.45	26.1	17.3	1.17	5.17	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C100210	 100-21-0	Terephthalic Acid (TPA) (1,4-Benzenedicarboxylic acid)	Terephthalic acid		phenyl carboxylic acid di	Chemical Precursor	125	1	0.008	1	0.008	5	0	0	4.47	4.5	4.5	0	3	0.29	NA	5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.111	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.111	0	0	0	0	0	0	0	0	0	0	15.2	0	0	0	5.08	16.5837026693828	5.54474560110674	0.662	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	34.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.69	4	4.42	28.1	1.48	18.3	0.169	0.227	2.18	2.65	2.6	10.1	11.1	3.76	4.99	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	5.54474560110674	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C100378	 100-37-8	N,N-Diethylethanolamine ((Diethylamino)ethanol)	N,N-Diethylethanolamine		alcohol pri amine ter	Industrial Intermediate/precursor	632	3	0.0047	3	0.0047	23	0	0	4.39	5.3	5.2	0.23	3	0.29	-0.63	7.9	0.92	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0215	0	0	0	0	0	0	0	0	1.42e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0215	0	0	0	0	0	0	0	0.000258995675512195	5.83532023142783	0.179	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40.7	1e+06	1e+06	1e+06	NA	NA	NA	0.43	0.314	5.64	1.27	0.895	0.314	0.868	0.26	4.95	3.21	0.924	36	19.8	9.15	6.74	NA	NA	NA	100	100	100	100	100	100	100	100	71	213	76.7	94.9	106	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.83532023142783	-100	-100	-100
C100516	 100-51-6	Benzenemethanol	Benzyl alcohol		phenyl alcohol	Fragrance/solvent	632	4	0.0063	4	0.0063	23	0	0	4.88	5.8	5	0.19	3	0.29	0.92	9.7	0.95	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14.5026967529006	NA	1.1	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.34	0.703	7.47	1.78	2.31	1.21	1.03	0.308	2.82	2.26	2.23	4.16	25.9	6.38	2.42	NA	NA	NA	100	100	100	100	100	100	100	100	231	231	38.3	46	116	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C100549	 100-54-9	3-Pyridinecarbonitrile	3-Pyridinecarbonitrile		pyridine nitrile	Chemical Precursor	632	3	0.0047	3	0.0047	23	0	0	4.35	6.7	6.6	0.17	3	0.29	-0.7	13	2.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.162710462444303	13.2926427301712	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.268	1e+06	NA	NA	NA	5.36	0.00614	13	0.761	0.26	0.912	0.41	0.203	15	3.13	1.68	7	21.4	36.2	12.5	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	74.8	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	13.2926427301712	-100
C100641	 100-64-1	Cyclohexanone oxime	Cyclohexanone oxime		oxime	Industrial intermediate	125	2	0.016	2	0.016	5	0	0	4.77	5.9	5.4	0.86	3	0.29	2.2e-15	10	1.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.200234591317366	NA	0.499	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.53	0.34	2.24	0.745	4.25	2.25	0.0281	0.159	4.43	3.62	1.44	4.71	16	5.12	4.04	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C100970	 100-97-0	Methenamine (Urotropine) (Hexamethylenetetramine) (1,3,5,7-Tetraazatricyclo[3.3.1.13,7]decane)	Methenamine		amine ter	Industrial intermediate	632	2	0.0032	2	0.0032	23	0	0	4.27	5.8	5.1	1.2	3	0.29	1.8e-15	9.7	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.44649119982993e-16	NA	-3.761	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.99	0.139	2.49	2.92	3.36	1.42	0.0498	0.365	15.4	1.73	4.02	10.8	27.6	0.995	2.61	NA	NA	NA	100	100	100	100	100	100	100	100	68	204	38.3	46	102	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C10016203	 10016-20-3	alpha-Cyclodextrin	alpha-Cyclodextrin		sugar alcohol	Carrier (food, drugs)	632	5	0.0079	5	0.0079	23	0	0	4.54	6.4	5.3	1.1	3	0.29	0.059	12	1.9	NA	NA	0	0	0.5	0	0	0	0	0	0	0.0119	0.0665	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.5	0	0	0	0	0	0	0.0119	0.0665	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	42	0	14	4.47307815520873	9.25475468427133	-10.613	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	1	0.5	0.5	1	0	0	0	0	0	0	06 NAI other	0	0	0.79	0.363	7.74	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	82.5	98.5	75.3	1.36	0.876	2.22	0.955	2.47	1.76	0.586	0.25	8.32	1.53	2.54	30	17.5	3.36	1.89	26.2	26.2	26.2	100	100	100	100	100	100	100	100	11.7	105	38.3	46	52.5	38.3	46	9.99929674711914	11.153794595138	6.61117271055685	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C10025748	 10025-74-8	Dysprosium(III) chloride (Dysprosium chloride) (DyCl3)	Dysprosium(III) chloride		heavy metal salt	Semiconductor	125	2	0.016	2	0.016	5	0	0	4.16	6	5.1	1.3	3	0.29	-1.5e-15	10	1.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.1978521645928e-08	4.50266997773038	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.38	2.02	3.17	4.15	14.5	5.71	11	39.6	5.01	0.209	1.53	3.08	17.4	6.54	10.3	NA	NA	NA	100	100	100	100	100	100	100	100	188	188	71.9	86.3	88.4	71.9	86.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.50266997773038	-100	-100	-100	-100	-100	-100	-100
C10042598	 10042-59-8	2-Propylheptan-1-ol	2-Propyl-1-heptanol		alcohol pri	Chemical Precursor	125	1	0.008	1	0.008	5	0	0	4.26	4.3	4.3	0	3	0.29	NA	4.3	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.73705173613939	NA	2.908	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.03	1.1	2.15	0.526	1.03	0.781	1.87	0.503	12.7	3.01	1.75	6.63	22.7	6.08	1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C10043353	 10043-35-3	Boric acid	Boric acid		inorganic	Insecticide/Flame retardant	736	4	0.0054	4	0.0054	24	0	0	4.21	6.2	5.2	0.81	3	0.29	-0.056	11	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.04803557905169	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.256	0.454	3.08	1.29	0.477	1.07	0.498	0.251	12.2	13	4.56	8.39	13.7	5.23	4.57	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1007289	 1007-28-9	Deisopropylatrazine (Atrazine Deisopropyl) (2-Amino-4-chloro-6-ethylamino-s-atrazine)	Deisopropylatrazine		triazine chloro	Herbicide degradate (Atrazine)	736	6	0.0082	6	0.0082	24	0	0	4.29	5.5	4.6	0.16	3	0.29	1.2	8.5	1.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.15863945106393e-13	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	9.51	0.521	5.49	1.54	3.33	0.977	0.275	0.321	9.45	14.9	1.26	3.12	23.1	7.29	6.11	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1008726	 1008-72-6	2-Formylbenzenesulfonic acid sodium salt	Sodium 2-formylbenzenesulfonate		phenyl sulfuric acid aldehyde	Industrial intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.92812161408226	NA	-0.036	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.65	1.15	1.94	3.09	1.86	0.425	1.84	0.123	2.94	10.5	0.928	0.857	22.5	1.86	1.83	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C10081671	 10081-67-1	4-(2-Phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline	4-(2-Phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline		phenyl-phenyl [N] phenyl	Additive (antioxidant)	125	4	0.032	4	0.032	5	0	0	4.16	6.2	5.2	1.1	3	0.29	0.037	11	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.192	0	0	0	0	0	0	0	0	0	1.05e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.192	0	0	0	0	0	0	2.74458802294593	5.61005628055374	8.586	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	1	0	0	0	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.5	1e+06	NA	NA	NA	2.72	0.945	1.44	0.333	2.31	7.75	25.5	0.0224	14.8	9.16	7.44	3.31	-1.41	43.9	22.8	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.50482944901243	-100	-100	-100	-100	-100	-100	6.71528311209504	-100
C10094345	 10094-34-5	1,1-Dimethyl-2-phenylethyl butanoate; alpha,alpha-Dimethylphenethyl butyrate	1,1-Dimethyl-2-phenylethyl butanoate		phenyl carboxylate	Flavor Ingredient	125	4	0.032	4	0.032	5	1	0.2	3.87	4.9	4.1	0.21	3	0.29	0.92	6.5	1	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.67321211559164	4.02266908913093	3.669	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	113	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.95	0.92	18.7	3.46	2.73	1.24	0.264	0.332	32.1	14.3	0.958	4.11	-12.6	3.92	6.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.02266908913093	-100	-100	-100	-100	-100	-100
C101020	 101-02-0	Triphenyl phosphite	Triphenyl phosphite		triphenyl [PO3]	Industrial intermediate	632	7	0.011	7	0.011	23	0	0	4.04	6	4.8	1	3	0.29	0.2	10	1.9	NA	NA	0	0	0	0	0	0.00778	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0866	0	0	0	0	0	0	0	0	0	0.00778	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0866	0	0	0	0	0	0	0	0	0	13.2237628935919	4.71197019310496	5.764	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00778	0.00778	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	72.1	62.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.69	0.41	18.3	10.7	8.74	20.2	0.0498	0.321	50.8	37.4	0.245	5.88	30.6	2.51	3.06	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.58258297721333	4.84135740899659	-100	-100	-100	-100	-100
C101053	 101-05-3	Dyrene; 1,3,5-Triazine-2-amine, 4,6-dichloro-N-(2-chlorophenyl)-	Anilazine		phenyl-triazine [N] halide	Fungicide	736	17	0.023	2	0.0027	24	3	0.12	4.13	6.6	4.7	0.39	4.6	0.29	1.9	6.9	2.5	4.6	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0231954512743271	NA	3.033	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.86	0.583	9.6	0.483	2.28	0.761	1.28	0.478	1.47	5.12	1.29	24.4	26.1	3.25	4.98	NA	NA	NA	100	100	100	100	100	100	100	100	33	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C101100	 101-10-0	Cloprop (2-(m-Chlorophenoxy)propionic acid)	Cloprop		phenol ethoxylate carboxylic acid halide	Herbicide	736	8	0.011	8	0.011	24	0	0	4.4	5.8	5.3	0.49	3	0.29	-0.37	9.7	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.1698588790065	NA	2.774	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.89	0.938	5.08	0.746	1.13	0.928	2.71	0.485	10	11.3	0.375	20.4	19.6	6.75	4.2	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C101202	 101-20-2	Triclocarban (Urea, N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)-)	Triclocarban	AR	phenyl urea chloro	Fungicide	632	78	0.12	1	0.0016	23	15	0.65	4.42	7	5.5	0.42	5.5	0.29	0.21	5.2	2.6	4.5	5.8	0	0	0	0	0	0	0	0	0.278	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0471	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.48e-08	0	0	0	0	0	0	0.00994612308444291	0.133975378723295	3.374	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.278	0.278	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.14	10.5	NA	NA	NA	0.198	-0.0685	3.98	1.16	0.993	0.641	0.232	0.527	17.9	2.54	2.53	24.2	13.9	63.3	99	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	4.11	6.25	76.4	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.03006652414868	-0.76211576670209
C101213	 101-21-3	Chlorpropham (Isopropyl-N-(3-chlorophenyl) carbamate)	Chlorpropham		phenyl carbamate chloro	Herbicide	736	17	0.023	1	0.0014	24	2	0.083	4.28	6.4	4.5	0.29	5	0.29	1.6	4.7	2.1	4.7	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.22124259293784e-05	NA	2.358	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.774	0.128	0.999	0.531	2.08	1.22	0.459	0.11	16	12.1	1.41	19.8	12.3	4.29	4.04	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C101371	 101-37-1	2,4,6-Tris(allyloxy)-1,3,5-triazine (1,3,5-Triazine, 2,4,6-tris(2-propenyloxy)-)	2,4,6-Tris(allyloxy)-1,3,5-triazine		triazine alkoxy	Industrial intermediate	125	8	0.064	8	0.064	5	0	0	4.04	4.9	4.6	0.19	3	0.29	-0.56	6.3	0.81	NA	NA	0	0	0	0.0315	0	0	0	0	0	0	0	0	0	0	0	0	0	0.133	0	0	0	0	0	0	0	0	0	0	0	0.0315	0	0	0	0	0	0	0	0	0	0	0	0	0	0.133	0	0	0	0	0	0	0	0	18.3	0	0	0	6.1	8.38029917169203e-05	5.8947174646662	3.752	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0315	0.0315	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.5	1e+06	24.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.274	2.95	4.74	39.8	1.69	52.7	1.64	14.4	13.3	5.15	0.8	2.06	8.53	4.73	6.85	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	5.75987996496871	-100	6.02955496436368	-100	-100	-100	-100	-100	-100	-100	-100	-100
C101428	 101-42-8	Fenuron	Fenuron		phenyl urea	Herbicide	125	1	0.008	1	0.008	5	0	0	4.61	4.6	4.6	0	3	0.29	NA	5.5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000139295358815628	NA	1.346	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.72	0.822	2.52	1.31	6.37	0.224	0.583	0.282	6.74	4.68	1.65	8.19	20.1	6.48	5.07	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C101542	 101-54-2	N-Phenyl-1,4-benzenediamine (N-Phenyl-p-phenylenediamine)	N-Phenyl-1,4-benzenediamine		aniline-phenyl [N]	Industrial intermediate	632	73	0.12	5	0.0079	23	6	0.26	4.06	6.9	4.9	0.41	4.9	0.29	0.88	6.8	2.8	4.4	5.4	0	0	0	0	0	0.142	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0216	0.0038	0	0	0	0	0	0	0	0	0	1.93e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.84e-06	0	0	0	0	15	0	0	0	5.01	0.205462674110188	-0.36240514992666	1.811	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.142	0.142	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.7	36.7	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.59	1.78	10.2	7.91	9.68	5.88	1.14	0.562	58.1	40.2	1.28	16.3	12.4	1.38	4.62	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.06484187910005	-0.65996842075327	-100	-100	-100	-100	-100
C101553	 101-55-3	p-Bromodiphenyl ether	p-Bromodiphenyl ether		phenyl-phenyl [O] halide	Industrial intermediate	632	14	0.022	0	0	23	3	0.13	3.76	4.8	4.4	0.19	4.4	0.29	-0.27	1.4	1.1	4.3	4.6	0.00198	0	0	0	0	0	0	0	0	0	0	0	0.000453	0	0.000339	0	0	0	0	0	0	0.117	0	0	0	0	0	0	0	0	0	4.83e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00468	0	0	0	0	0	0	0	0	0	12.7216696374445	-5	4.56	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.00198	0	0	1	0	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	39.7	1e+06	41.1	1e+06	1e+06	1e+06	1e+06	1e+06	138	49.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	25.2	0.243	55	7.86	17	4.89	0.0216	0.313	24.3	50.2	0.681	12.5	15.6	3.23	5.38	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	0.405949942948839	-100	0.354497002887237	-100	-100	-100	-100	-100	-100	0.383886465392258	-100	-100	-100	-100	-100
C101611	 101-61-1	4,4'-Methylenebis(N,N-dimethylaniline) (4,4'-Methylenebis(N,N-dimethyl)benzenamine)	4,4'-Methylenebis(N,N-dimethylaniline)		aniline-aniline [C] alkylate	Industrial intermediate (Dyes)	632	39	0.062	1	0.0016	23	5	0.22	4.07	6.2	4.6	0.26	4.7	0.29	1.6	5	2.1	4	5.5	0.0224	0	0	0	0	0.0115	0	0.0726	0	0	0	0	0	0	0	0	0	0	0	0	0.0219	0	0	0	0	0	0.000421	0	0	0	0	0.0122	0	0.0341	0	0	0	0	0	0	0	0	0	0	0	0	0.0219	0	0	0	0	0	0	0	0	25.7	0	0.79358917972525	-5	4.661	2	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0726	0.0502	0	0	0	1	0	1	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.9	9.58	1e+06	1e+06	16.9	1e+06	1e+06	NA	NA	NA	0.987	0.16	3.72	4.48	4.98	1.53	0.738	0.0903	50.2	25.2	2.03	6.28	52.6	5.48	5.83	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.907468875172159	-100	-100	-100	0.286696600189458	-100	-100
C101779	 101-77-9	4,4'-Methylenedianiline (Methylenedianiline) )4-[(4-aminophenyl)methyl]aniline)	4,4'-Methylenedianiline		aniline-aniline [C]	Industrial intermediate	632	13	0.021	13	0.021	23	0	0	4.13	5.8	4.9	0.75	3	0.29	0.18	9.7	1.7	NA	NA	0.00124	0	0	0	0	0.139	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0125	0.00788	0	0	0	0	0.00124	0	0	0	0	0.139	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0125	0.00788	0	0	0	0	0	0	0	24.6	0	2.91790956516144	5.05110007896278	1.637	2	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.139	0.13776	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	35.9	52.2	1e+06	1e+06	41.2	1e+06	1e+06	NA	NA	NA	8.85	0.924	11.2	13.3	11.9	6.94	0.544	0.0932	57.8	48.2	3.27	33.7	59.8	2.17	7.49	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.47736723244086	4.8942109516789	-100	-100	4.78172205276859	-100	-100
C101804	 101-80-4	4,4'-Diaminodiphenyl ether (4,4'-Oxydianiline)	4,4'-Oxydianiline		aniline-aniline [O]	Industrial intermediate	633	16	0.025	16	0.025	23	1	0.043	4.14	6.4	4.8	0.81	3	0.29	0.64	12	2.2	4.9	4.9	0	0	0	0	0	0.163	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00529	0.0112	0	0	0	0	0	0	0	0	0	0.163	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00529	0.0112	0	0	0	0	0	0	0	0	0	5.75714439611015	4.99595957385556	1.56	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.163	0.163	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	43.5	44.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.1	2.9	18.2	16.8	13.2	7.81	1.63	0.386	66.1	60.1	4.42	4.97	17	14.7	5.13	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.94901577803502	5.04290336967611	-100	-100	-100	-100	-100
C101815	 101-81-5	Diphenylmethane	Diphenylmethane		phenyl-phenyl [C]	Flavor Ingredient	125	4	0.032	4	0.032	5	0	0	3.97	5.3	4.3	0.31	3	0.29	0.82	7.7	1.3	NA	NA	0.008	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0766	0	0	0	0	0	0	0	0.008	0	0	0	1.01e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0766	0	0	0	0	0	0	0	0	0	0	0	0	11.3776143931182	-5	4.518	1	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	4	3	0.008	0	0	1	1	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	40.4	1e+06	1e+06	1e+06	5.5	1e+06	55.9	79.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.68	2.74	48.8	5.93	3.06	3.51	67.5	0.142	27.5	18.6	1.22	25.3	22.5	3.03	10.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.29305165441693	-100	-100	-100	8.25353761024987	-100	5.26589871384065	-100	-100	-100	-100	-100	-100
C101837	 101-83-7	Dicyclohexylamine	Dicyclohexylamine		amine sec	Industrial intermediate	125	9	0.072	9	0.072	5	0	0	3.83	9.2	4.7	0.83	3	0.29	0.67	21	5.4	NA	NA	0.0294	0	0	0	0	0.0836	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00408	0	0.419	0	0	0.0294	0	0	0	0	0.0836	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00408	0	0.419	0	0	0	0	0	0	0	7.45169978486282e-05	9.60203018871423	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.0836	0.0542	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	63.2	28.5	48.3	0.000589	1e+06	1e+06	1e+06	NA	NA	NA	3.71	1.52	3.34	0.712	6.31	0.481	0.309	2.48	93.2	75.8	18.1	65.7	15.2	4.23	5.89	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	79	0.165	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.77185510292763	5.67603448949183	5.58114535731224	22.3790858051252	-100	-100	-100
C101848	 101-84-8	Diphenyl oxide (Benzene, 1,1'-oxybis-) (Phenyl ether) (Phenoxybenzene)	Diphenyl oxide		phenyl-phenyl [O]	Heat transfer medium/fragrance	125	2	0.016	2	0.016	5	0	0	4.1	6.4	5.3	1.7	3	0.29	-1.2e-15	12	2.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.5413683958634	11.7001964282278	4.206	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.39	1e+06	1e+06	NA	NA	NA	4.16	0.614	9.12	2.33	10.4	1.42	1.07	0.538	16.5	8.65	1.39	4.88	30.4	2.57	10.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	11.7001964282278	-100	-100
C101860	 101-86-0	Hexyl cinnamic aldehyde (Octanal, 2-(phenylmethylene)-) (.alpha.-Hexylcinnamaldehyde)	2-Benzylideneoctanal		phenyl aldehyde	Natural Product/Flavor Ingredient	632	47	0.074	1	0.0016	23	11	0.48	3.97	5.5	4.5	0.091	4.5	0.29	0.8	3.3	1.5	4.5	4.6	0.00535	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0396	0	0	0.0662	0	0	0	0	0	0	0	0	4.9e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00866	0	0	0	0	0	0	0	10.161259735354	0.336926247841243	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00535	0	0	0	0	1	1	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	57.6	1e+06	49.1	31.2	1e+06	1e+06	1e+06	NA	NA	NA	0.942	0.689	7.85	2.67	5.12	7.02	1.33	0.537	35.6	15.6	17.7	36.3	6.34	2.17	1.39	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	77.4	92.9	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.18189721966913	-100	0.259740554439756	0.932935408753104	-100	-100	-100
C101463698	 101463-69-8	Flufenoxuron	Flufenoxuron		phenyl phenylurea perfluoro	Insecticide	125	12	0.096	12	0.096	5	1	0.2	4.27	5.5	4.8	0.48	3	0.29	0.39	8.5	1.2	4.4	4.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.1	0	0	4.05	2.8286399322851	5.43211878059535	6.054	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	53.4	NA	NA	NA	0.636	1.94	4.75	3.61	5.01	4.34	3.17	0.136	4.4	2.9	10.5	1.96	18.2	4.42	69.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.43211878059535
C10161338	 10161-33-8	17beta-Trenbolone	17beta-Trenbolone	AR	steroid A	Pharmaceutical	582	72	0.12	19	0.033	19	6	0.32	4.11	9.7	5	0.53	5	0.29	1.4	16	5.6	4.6	5.2	0.599	0	0	0	0	0	0.0253	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0548	0	0	0.259	0	0	0	0	0	0.0253	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0548	0	0	42.3	0	56.5	44.2	47.7	10.8979790054565	3.00406855651203	2.957	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	14	6	0.599	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	2.98	0.148	2.91	32.3	1e+06	10.3	1e+06	11	7.16	9.76	20.1	0.628	0.989	1.23	0.02	0.00276	1e+06	1e+06	95.5	99.6	70	74.4	5.66	75.4	19.5	90.2	29.9	91.7	74.3	82.5	89.1	126	110	93.9	2.31	25	50	50	50	100	100	100	100	100	100	100	100	200	22.2	34.1	91.5	37.5	66.7	80	1.11802789857922	5.57559819943675	1.15331802774581	-1.28494036680639	-100	0.411885041189058	-100	0.314268162923193	0.951749130090631	0.491834922213841	-0.580707001694942	3.99446606014744	3.41551594198132	4.12018202923385	10.235453912052	12.1403078340766	-100	-100
C102067	 102-06-7	1,3-Diphenylguanidine (Guanidine, N,N'-diphenyl-)	1,3-Diphenylguanidine		phenyl-phenyl [NCN]	Industrial intermediate	632	37	0.059	4	0.0063	23	4	0.17	3.96	6.3	4.8	0.45	4.6	0.29	0.71	5.7	2.3	4.5	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00918834815471972	-0.87624332366048	2.108	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	92	NA	NA	NA	0.0911	0.0438	7.84	1.32	1.07	0.794	0.0518	0.772	12.4	7.25	5.11	4.19	3.46	20.9	50	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	2.47	38.3	46	100	38.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.87624332366048
C102272	 102-27-2	N-Ethyl-3-methylaniline (benzenamine, N-ethyl-3-methyl-)	N-Ethyl-3-methylaniline		aniline alkylate alkyl	Chemical reagent	633	1	0.0016	1	0.0016	23	0	0	4.27	4.3	4.3	0	3	0.29	NA	4.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.231941303244673	NA	3.026	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.83	0.0467	5.8	1.55	2.11	0.0172	0.66	0.449	12.4	3.62	2.06	7.12	13.9	5.66	2.81	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C102603	 102-60-3	1,1',1'',1'''-(Ethane-1,2-diyldinitrilo)tetrapropan-2-ol	N,N,N',N'-Tetrakis(2-Hydroxypropyl)ethylenediamine		alcohol-4 amine	Industrial catalyst	632	1	0.0016	1	0.0016	23	0	0	4.28	4.3	4.3	0	3	0.29	NA	4.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00222734024921438	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.64	0.317	8.46	1.34	0.501	0.679	0.772	0.0468	3.56	1.77	2.48	11.6	37.8	3.18	9.11	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C102716	 102-71-6	Triethanolamine (Trolamine) (Ethanol, 2,2',2''-nitrilotris-)	Triethanolamine		alcohol-3 amine	Surfactant	632	2	0.0032	2	0.0032	23	0	0	4.88	5.8	5.3	0.67	3	0.29	0	9.5	0.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.292	0	0	0	0	0	0	0	0	0	5.54e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.292	0	0	0	0	0	0	0	0	0	3.1141899428571e-05	-5	-1.422	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.08	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.34	2.29	4.09	1.15	0.883	8.12	0.325	0.0925	9.31	23.1	0.743	12.3	28.2	16.6	12.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	2.47	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C102761	 102-76-1	Triacetin (1,2,3-Propanetriol triacetate) (Glyceryl triacetate)	Triacetin		carboxylate multi	Flavoring Ingredient	632	8	0.013	8	0.013	23	0	0	4.02	5.4	4.6	0.46	3	0.29	0.51	8.1	1.3	NA	NA	0.0148	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0549	0	0	0.0326	0	0	0.0148	0	0	0	0	0	3.44e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0549	0	0	0.0326	0	0	0	0	0	0	0	0.0570870523299072	5.48481574128876	0.365	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0148	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.6	78.7	1e+06	23.9	1e+06	1e+06	1e+06	NA	NA	NA	2.18	0.214	7.86	0.516	2.25	0.0446	2.08	0.185	57.1	40.8	3.56	56	3.34	3.23	9.02	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	92	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.30479970559283	4.52398172610494	-100	6.62566579216852	-100	-100	-100
C102829	 102-82-9	Tributylamine (1-Butanamine, N,N-dibutyl-)	Tributylamine		amine ter	Industrial intermediate	633	1	0.0016	1	0.0016	23	0	0	5.77	5.8	5.8	0	3	0.29	NA	9.5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0253	0	0	0	0	0	0	0	0	0	0	2.83e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0253	0	0	0	0	0	0	0	0	0	0	1.26984460338365e-07	-5	3.509	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	58.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.19	0.401	2.76	2.96	1.75	0.802	1.3	0.163	21.7	4.5	1.26	2.43	19.4	1.34	5.49	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C10222012	 10222-01-2	2,2-Dibromo-3-nitrilopropionamide	DBNPA		amide nitrile halide	Microbicide	632	12	0.019	12	0.019	23	0	0	3.83	5.4	4.5	0.64	3	0.29	0.14	8	1.5	NA	NA	0	0	0	0	0	0.166	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00905	0.00144	0	0	0	0	0	0	0	0	0	0.166	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00905	0.00144	0	0	0	0	0	0	0	0	0	1.32362093371701e-10	5.63832462053595	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.166	0.166	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	35.6	28.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.496	0.309	0.288	0.315	1.23	1.15	2.8	0.292	83.2	50.9	0.99	1.98	6.75	4.37	6.08	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.24808795402316	6.02856128704873	-100	-100	-100	-100	-100
C1024573	 1024-57-3	Heptachlor epoxide	Epoxyheptachlor	GABRA1 GABRA2	polychloro-bicycle epoxide	degradate of heptachlor (CASRN 76-44-8)	632	32	0.051	0	0	23	10	0.43	3.72	5.4	4.8	0.46	4.8	0.29	-0.34	2.1	1.7	3.8	5.3	0.00968	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0301	0	0	0	0.0423	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0132	0	0	0	0	0	0	0	0	0	15.3	0	0	0	5.11	14.2297787104649	0.71372604516882	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00968	0	0	1	0	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.1	1e+06	1e+06	1e+06	24	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.13	1.63	18	15.3	35.9	24.9	1.37	2.98	32.8	12.2	1.72	19.2	5.52	14	19.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	41.1	53.1	76.7	92	-100	-100	-100	-100	-100	-100	-100	1.08783502161147	-100	-100	-100	0.33961706872617	-100	-100	-100	-100	-100	-100
C10265926	 10265-92-6	Methamidophos (Tamaron)	Methamidophos	ACHE	thiophosphamide	Insecticide	736	6	0.0082	6	0.0082	24	0	0	4.59	5.7	5	0.45	3	0.29	0.47	9.3	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.41888596638294e-12	NA	-0.346	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.971	0.479	7.07	1.47	3.1	0.169	1.16	0.0932	12.2	4.49	1.44	4.14	24.1	3.13	2.07	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.2	91.5	100	76.2	91.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C102676313	 102676-31-3	Fadrozole hydrochloride	Fadrozole hydrochloride	CYP19A1	conazole (triazoles)	Pharmaceutical	125	10	0.08	10	0.08	5	0	0	4.35	8.2	4.8	0.56	3	0.29	1.1	18	3.8	NA	NA	0.0828	0	0	0	0.0135	0	0	0.18	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0828	0	0	0	0.0135	0	0	0.18	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	70	0	0.6366332318373	6.9655874516764	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.18	0.0972	1	0	1	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	6.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	37.5	44.6	22.6	22.8	1e+06	1e+06	0.274	1e+06	1e+06	NA	52.6	NA	2.18	1.79	5	7.31	13.9	11	59.1	68.9	39.1	62.3	0.996	12.5	151	16.9	7.39	NA	19.2	NA	100	100	100	100	100	100	100	100	77	77	29.5	35.4	3.71	29.5	35.4	-100	6.84772282995194	-100	-100	-100	-100	-100	-100	-100	5.4036405039053	5.14621508132477	6.17692365047209	5.99472195897781	-100	-100	12.2243006854265	-100	-100
C103093	 103-09-3	2-Ethylhexyl acetate	2-Ethylhexyl acetate		carboxylate	Solvent	125	2	0.016	2	0.016	5	0	0	4.46	4.5	4.5	0.00093	3	0.29	0	5	0.0013	NA	NA	0.00138	0	0	0	0	0	0	0.000121	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.152	0	0	0.00138	0	0	0	0	0	2.71e-06	0.000121	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.152	0	0	0	0	0	11.1	0	1.76253433754764	5.56080043732068	2.934	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00138	0	0	0	0	0	1	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	34.5	34.6	1e+06	1e+06	NA	NA	NA	2.71	0.48	3.8	1.78	2.1	0.669	0.416	0.282	7.74	1.7	0.946	44.9	28.9	6.27	6.03	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	91.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.08068423512105	5.0409166395203	-100	-100
C103117	 103-11-7	2-Ethylhexyl acrylate	2-Ethylhexyl acrylate		carboxylate ene	Industrial intermediate	125	4	0.032	4	0.032	5	1	0.2	4.01	5.5	4.6	0.44	3	0.29	0.42	8.5	1.5	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.359	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.243	0	0	0	0	0	0	0	0	0	0	0	0	2.18215647937436	9.05761256575752	3.175	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.75	0.205	3.29	0.217	4.13	0.671	95.6	0.426	7.64	4.66	1.33	21.6	-5.36	10.2	3.7	NA	NA	NA	100	100	100	100	100	100	30	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.05761256575752	-100	-100	-100	-100	-100	-100	-100	-100
C103231	 103-23-1	Di(2-ethylhexyl) adipate (Hexanedioic acid, bis(2-ethylhexyl) ester) (DEHA)	Di(2-ethylhexyl) adipate	PPARA	carboxylate di	Pharmaceutical	632	3	0.0047	3	0.0047	23	0	0	4.1	4.9	4.9	0.04	3	0.29	-0.7	6.5	0.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.82873204411253	NA	6.339	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1	1.17	3.18	0.75	1.77	2.96	2.86	0.236	9.74	10	1.42	5.58	23.1	16.3	5.29	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C103242	 103-24-2	Bis(2-ethylhexyl) nonanedioate (Nonanedioic acid, bis(2-ethylhexyl) ester)	Bis(2-ethylhexyl) nonanedioate		carboxylate di	Lubricant	632	3	0.0047	3	0.0047	23	0	0	4.38	5.2	5.1	0.1	3	0.29	-0.69	7.4	0.78	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0454	0	0	0.000215	0	0	0	0	0	0	2.45e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0454	0	0	0.000215	0	0	0	0	0	0	2.59198973380643	-5	7.644	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.3	1e+06	1e+06	1e+06	41.4	1e+06	NA	NA	NA	3.34	1.17	6.32	0.817	3.23	1.51	3.13	0.798	2.73	27.7	0.481	22	22.6	35.7	7.68	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.81000304372237	-100
C103333	 103-33-3	Azobenzene	Azobenzene		phenyl-phenyl [NN]	Industrial Intermediate/Insecticide	632	11	0.017	11	0.017	23	1	0.043	3.91	6.2	4.4	0.51	3	0.29	1.1	11	2.3	3.7	3.7	0.00826	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.032	0	0.165	0	0	0.00826	0	0	0	0	0	1.05e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.032	0	0.165	0	0	0	0	0	0	0	0.30809695506501	-5	3.158	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.00826	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	54.8	53.9	50	26.9	1e+06	1e+06	1e+06	NA	NA	NA	4.19	1.54	19.2	5.02	8.12	3.72	2.31	0.29	31.5	37.4	24.3	48.8	9.41	5.15	4.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	77.9	93.5	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.52978964465219	6.45011078135714	-100	-100	-100
C103344	 103-34-4	Morpholine, 4,4'-dithiobis-	4,4'-Dithiodimorpholine		morpholine	Industrial accelerator/Fungisice	125	8	0.064	8	0.064	5	1	0.2	3.97	6.2	4.3	0.28	3	0.29	1.1	11	2.2	4.5	4.5	0	0	0	0	0	0	0	0.197	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0581	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14.2	0	2.21795317307257e-15	6.89730018708861	1.099	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.197	0.197	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	139	1e+06	1e+06	1e+06	1.79	1e+06	1e+06	NA	NA	NA	0.149	0.451	5.55	4.37	2.43	15.4	12.1	0.103	32.8	3.02	1.3	3.85	31.9	12.1	9.95	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.35672852394129	-100	-100	-100	9.43787185023593	-100	-100
C103413	 103-41-3	Benzyl cinnamate	Benzyl cinnamate		phenyl-phenyl [carboxylate]	Flavoring Ingredient	125	6	0.048	6	0.048	5	1	0.2	4.02	6.6	4.6	0.46	3	0.29	1.3	12	2.6	4.3	4.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.216	0	0	0	0	0	0	0	0	2.01e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0601	0	0	0	0	0	0	0	7.78018825371884	6.9899286215893	4.205	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.7	1e+06	1e+06	1e+06	NA	NA	NA	0.0438	0.119	6.56	3.62	1.46	4.44	0.294	0.269	13.5	9.4	3.65	60.6	6.49	9.5	15.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	62.5	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.9899286215893	-100	-100	-100
C103651	 103-65-1	Propylbenzene	Propylbenzene	CYP102A1 CYP102A1	phenyl alkyl	Solvent	632	0	0	0	0	23	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.7493355961113	NA	3.361	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.09	1.03	3	2.95	0.857	0.396	0.0255	0.0865	8.02	4.77	2.4	4.85	31.7	3.9	9.11	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C103695	 103-69-5	N-Ethylaniline	N-Ethylaniline		aniline alkylate	Industrial Intermediate/Insecticide	632	2	0.0032	2	0.0032	23	0	0	4.4	4.6	4.5	0.14	3	0.29	1.4e-14	5.5	0.19	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0041453501971137	NA	2.251	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.16	0.382	7.4	1.26	1.14	0.588	0.327	0.326	0	4.91	2.16	3.06	4.91	6.19	4.02	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C103764	 103-76-4	1-Piperazineethanol (1-(2-Hydroxyethyl)piperazine)	1-Piperazineethanol		alcohol pri cycloamine	Industrial intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.96264456458095e-07	NA	-1.059	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.11	1.11	5.99	2.26	0.798	14	21.2	0.141	5.9	1.54	0.523	2.99	18.1	8.7	6.09	NA	NA	NA	100	100	100	100	100	100	100	100	67.7	203	77.8	93.4	102	77.8	93.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C103902	 103-90-2	4-hydroxyacetanilide; 4-Acetamidophenol; APAP; Paracetamol	Acetaminophen	PTGS2	phenol amide	Pharmaceutical	632	3	0.0047	3	0.0047	23	0	0	4.43	4.9	4.4	0.0069	3	0.29	0.71	6.4	0.44	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.54487408954271	NA	0.512	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.34	0.8	8.42	0.495	2.17	0.228	0.886	0.24	3.15	6.65	3.01	4.1	12.7	4.15	6.51	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C103055078	 103055-07-8	Lufenuron (Benzamide, N-[[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] amino]carbonyl]-2,6-difluoro-)	Lufenuron		phenyl phenylurea perfluoro	Insecticide	125	6	0.048	6	0.048	5	1	0.2	4.01	5.4	4.7	0.85	3	0.29	0.04	8.1	1.3	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.238	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.15	0	0	0	0	0	0	0	0	0	0	2.1661352048116	9.09116543016368	5.664	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.89	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.08	1.58	9.68	6.68	6.39	1.52	0.955	0.424	34.2	16.9	6.24	7.35	12.4	3.42	17.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.09116543016368	-100	-100	-100	-100	-100	-100
C1031078	 1031-07-8	Endosulfan sulfate	Endosulfan sulfate	GABRA1	polychloro-bicycle sulfate	degradate of endosulfan (CASRN 115-29-7)	125	23	0.18	23	0.18	5	1	0.2	3.82	6	4.3	0.64	3	0.29	0.75	10	2.2	4.2	4.2	0	0	0	0	0	0.154	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0409	0	0	0	0	0	0	0	0	0	0	0.0672	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0445	0	0	0	0	0	0	0	0	7.14	0	10.0395521156087	-5	2.252	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.154	0.154	0	1	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	53.6	1e+06	69	1e+06	1e+06	1e+06	1e+06	1.02	3.07	1e+06	1e+06	1.56	1e+06	1e+06	NA	NA	NA	3.85	25.5	11.3	47.6	12	1.46	1.02	1.23	30.1	23.5	5.41	7.36	27.4	14.5	41.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	76.7	92	25	76.7	92	-100	-100	-100	-100	4.87331635964876	-100	4.49836043553264	-100	-100	-100	-100	11.1127308493854	-100	-100	-100	9.64205357394489	-100	-100
C103361097	 103361-09-7	Flumioxazin (V-53482)	Flumioxazin		Pharma Class 4.58	Herbicide	736	9	0.012	9	0.012	24	0	0	4.35	6.3	4.7	0.47	3	0.29	1.1	11	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.36549774449553	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.944	0.234	5.97	0.154	0.752	0.803	0.165	0.377	13.9	13	0.232	0.394	41.3	25.7	10.2	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1034011	 1034-01-1	Octyl gallate (Benzoic acid, 3,4,5-trihydroxy-, octyl ester)	Octyl gallate		gallate	Antioxidant	632	147	0.23	10	0.016	23	18	0.78	3.89	6.4	4.7	0.21	4.7	0.29	1.4	6.1	2.5	4	5.3	0.0233	0.126	0.00613	0	0	0.000251	0	0	0	0	0	0.00613	0	0	0	0	0	0	0.022	0	0.00731	0	0	0	0	0	0.00701	0.00594	0.00613	0	0	0.000251	0	0	0	0	0	0.00613	0	0	0.0771	0	0	0	0.022	0	0.00731	0	0	0	0	0	0	21.3	0	0	10.6	14.5522028385677	0.900331291333073	2.114	1	1	-2.74	0	0	-10000	0	0	-10000	0	0	-10000	10	6	0.126	0.1027	1	1	1	1	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	9.72	13.6	1e+06	6.67	1e+06	10.3	1e+06	3.38	40.7	13.9	1e+06	55.6	1e+06	1e+06	58	36	NA	NA	96.9	72.1	-0.213	133	0.868	48.5	0.271	30.7	30.2	80.1	18.1	35.5	2.81	4.84	55.4	82.5	NA	NA	50	30	100	30	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	0.615051830196518	1.25151959996818	-100	2.30924859272834	-100	1.66413846073517	-100	3.31842139555449	-0.375876741658276	0.495524592920645	-100	-0.2857642304537	-100	-100	-0.34850467501777	0.359554088357138
C104132	 104-13-2	4-Butylaniline	4-Butylaniline		aniline	Industrial intermediate (Dyes)	125	5	0.04	5	0.04	5	1	0.2	4.39	4.8	4.6	0.24	3	0.29	0.23	6	0.38	4.6	4.6	0.00983	0	0	0	0	0.0278	0	0	0	0	0	0	0	0	0.043	0	0	0	0	0	0.0437	0	0	0	0	0	0	0	0	0	0	1e-06	0	0	0	0	0	0	0	0	0.000856	0	0	0	0	0	0.0315	0	0	0	0	0	0	0	0	0	0	2.71269492504186	6.26055963550696	2.622	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0278	0.01797	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	39.5	1e+06	1e+06	1e+06	1e+06	1e+06	12.1	27	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.969	2.22	36.7	4.27	15.3	2.79	0.328	0.379	35.5	25.6	1.76	14.5	2.47	9.51	8.04	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.32649919222583	-100	-100	-100	-100	-100	7.07052399267954	6.38465572161552	-100	-100	-100	-100	-100
C104405	 104-40-5	4-Nonylphenol (4-NP) (para-nonylphenol) (PPT)	4-Nonylphenol	ESR1	phenol alkyl	Industrial Precursor (detergents)	582	102	0.18	1	0.0017	19	16	0.84	4.38	6.5	4.8	0.19	4.8	0.29	2.8	5.9	2.1	4.4	5.2	0.158	0	0	0.0754	0	0.0597	0	0	0	0	0	0	0	0	0.00177	0	0.000288	0	0	0	0.00428	0.00739	0	0.0174	0	0	0.0138	0	0	0.000183	0	0.0807	1.93e-05	0	0	0	0	0	0	0	0.00177	0	0.000288	0	0	0	0.00428	0.00739	0	0.0174	0	0	41.6	0	0	0	13.9	21.2404817629945	1.0137627345269	4.609	20	19	1.807	9	9	1.792	0	0	-10000	3	3	-1	9	3	0.158	0	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	29.5	15.4	16.6	13.9	12.9	12.7	1e+06	1e+06	4.83	13.3	1e+06	4.66	1e+06	1e+06	1e+06	NA	NA	NA	106	50.4	150	132	76.6	60	6.16	13.8	47.8	67.4	2.25	42.5	21.3	16.3	5.37	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92.8	6.25	76.7	92	-100	-100	-100	-0.290286007304631	0.674761333026263	0.563361376350801	0.826904879747982	0.937750091440006	0.960948004733213	-100	-100	2.3721098405616	0.0756383914082501	-100	3.00267670077858	-100	-100	-100
C104438	 104-43-8	4-Dodecylphenol	4-Dodecylphenol		phenol alkyl	Industrial intermediate (catalyst)	125	27	0.22	17	0.14	5	2	0.4	4.32	6.8	5.5	0.82	4.5	0.29	0.0072	7.6	2.4	4.4	4.6	0.628	0	0	0	0.000682	0.053	0	0.00383	0	0	0	0	0	0	0	0	0	0	0.000221	0	0.00235	0.00446	0	0	0	0	0.406	0	0	0	0.000682	0.053	0	0.00383	0	0	0	0	0	0	0	0	2.92e-05	0	0.000221	0	0.00235	0.00446	0	7.03e-05	0	0	51.2	47.7	0	47.9	33	20.6649371997599	4.9111889032965	5.784	3	3	-0.62	0	0	-10000	0	0	-10000	0	0	-10000	16	7	0.628	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	1e+06	7.6	1e+06	3.03	3.4	1.92	2.43	0.846	1.09	0.57	0.423	0.0862	0.153	3.51	0.845	0.253	23.8	47.5	NA	65.7	NA	83.9	125	155	120	65.1	71.6	101	97.1	73.9	89.2	55	65.9	120	52.1	83.3	NA	50	NA	100	100	100	100	100	100	10	100	200	200	34.3	18.4	6.25	76.7	92	-100	1.44702550272226	-100	3.94740924467646	3.77636012798264	4.62475587459273	4.27502594711023	5.84150599640429	5.46527895776964	6.42776360878859	6.87057742354573	8.68214856470235	7.53554115911647	4.28234078292446	6.39651429601593	7.1514366003967	1.44064376429526	0.41469460170029
C104450	 104-45-0	4-Propylanisole (p-Propylanisole)	4-Propylanisole		phenol ethoxylate alkyl	Flavoring Ingredient	125	1	0.008	1	0.008	5	0	0	4.39	4.4	4.4	0	3	0.29	NA	4.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.106	0	0	0	0	0	0	0	0	4.21e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.106	0	0	0	0	0	0	0	17.5561150223021	5.83532023142783	2.552	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40.7	1e+06	1e+06	1e+06	NA	NA	NA	0.827	0.681	2.62	1.55	0.622	0.162	0.169	0.0501	16.9	4.56	0.726	36	14.8	4.34	7.26	NA	NA	NA	100	100	100	100	100	100	100	100	201	201	77	92.5	100	77	92.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.83532023142783	-100	-100	-100
C104518	 104-51-8	Butylbenzene	Butylbenzene		phenyl alkyl	Solvent/Plastics/Surfactant	632	1	0.0016	1	0.0016	23	0	0	5.73	5.7	5.7	0	3	0.29	NA	9.3	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.5895009379558	NA	4.008	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.8	1.2	3.91	0.15	1.11	0.835	1.05	0.258	13.3	12.5	1.98	4.87	2.27	8.56	2.68	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C104541	 104-54-1	3-Phenyl-2-propen-1-ol (Cinnamyl alcohol)	3-Phenyl-2-propen-1-ol		phenyl alcohol	Flavoring Ingredient	125	5	0.04	5	0.04	5	0	0	4.08	4.6	4.2	0.049	3	0.29	1.1	5.5	0.52	NA	NA	0.00119	0	0	0	0	0.0117	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.133	0	0	0	0	0.00119	0	0	0	0	0.0117	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.133	0	0	0	0	0	0	0	8.62	0	11.8019766224974	5.12666938416335	1.659	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0117	0.01051	0	0	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	65.6	46.6	1e+06	1e+06	25	1e+06	1e+06	NA	NA	NA	1.54	0.456	3.17	0.128	0.384	1.54	0.225	0.558	44.8	66	1.61	25.8	35.9	7.69	7.61	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.73918452736861	5.1174330800976	-100	-100	5.52339054502383	-100	-100
C104610	 104-61-0	Dihydro-5-pentyl-2(3H)-furanone; gamma-Nonanoic lactone	gamma-Nonanolactone		olide	Flavor and fragrance Ingredient	125	2	0.016	2	0.016	5	0	0	3.99	4.6	4.3	0.43	3	0.29	0	5.4	0.59	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.35332753421365	NA	1.608	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.08	0.631	5.68	0.476	1.04	1.38	0.0874	0.193	5.03	6.37	1.14	1.79	1.9	2.51	3.95	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C104665	 104-66-5	Benzene, 1,1'-[1,2-ethanediylbis(oxy)]bis-	1,2-Diphenoxyethane		phenyl-phenyl [OCCO]	Sensitizer for thermal paper	125	4	0.032	4	0.032	5	0	0	4.3	5	4.6	0.3	3	0.29	0.28	6.8	0.69	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.22	0	0	0	0	0	0	0	0	1.59e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.22	0	0	0	0	0	0	0	10.1837524090811	6.89758987710539	4.104	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	19.9	1e+06	1e+06	1e+06	NA	NA	NA	1.54	5.52	2.32	0.607	4.74	0.738	0.556	0.0991	4.75	8.24	0.521	48.5	23.4	2.98	4.12	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	91.9	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.89758987710539	-100	-100	-100
C104676	 104-67-6	5-Heptyldihydro-2(3H)-furanone (Undecanoic gamma-lactone)	5-Heptyldihydro-2(3H)-furanone		olide	Flavoring/Repellant	632	2	0.0032	2	0.0032	23	0	0	4.82	5.8	5.3	0.75	3	0.29	0	9.7	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.36772990667331	NA	2.479	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.47	0.237	2.3	0.719	6.29	0.424	0.371	0.186	6.71	9.63	2.74	13.9	1.82	3.08	8.73	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C104767	 104-76-7	2-Ethyl-1-hexanol (2-Ethylhexanol) (1-Hexanol, 2-ethyl-)	2-Ethyl-1-hexanol		alcohol pri	Industrial precursor	632	5	0.0079	5	0.0079	23	0	0	4.33	4.9	4.5	0.26	3	0.29	0.18	6.6	0.59	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.199	0	0	0	0	0	0	0	0	0	0	5.91e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.199	0	0	0	0	0	0	0	0	0	0	5.21486756704888	6.62270204961423	2.813	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.77	1e+06	46.8	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.86	0.0825	1.1	0.805	4.87	1.52	0.378	0.517	44.2	10.4	18.5	5.08	9.59	8.76	8.46	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	75.9	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.61742090656354	-100	5.62798319266493	-100	-100	-100	-100
C104098488	 104098-48-8	Imazapic (3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-methyl-, (.+-.)-)	Imazapic	ALS	imidazolinone pyridine carboxylic acid	Herbicide	736	6	0.0082	6	0.0082	24	0	0	4.29	5.4	4.5	0.26	3	0.29	1.3	8.3	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.687120910994914	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.23	0.699	6.98	0.786	0.747	0.976	0.609	0.301	10.6	7.9	2.23	11.4	17.5	11.1	2.77	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C104206828	 104206-82-8	Mesotrione (AMBA) (2-{4-(methylsulfonyl)-2-nitrobenzoyl}- 1,3-cyclohexanedione)	Mesotrione		phenyl sulfate nitrate ketone	Herbicide	737	2	0.0027	2	0.0027	24	0	0	4.76	5.4	5.1	0.44	3	0.29	0	8	0.59	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.38721349322021	NA	-1.494	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.64	1.37	0.928	0.221	1.36	0.747	0.583	0.332	6.6	6.26	0.234	0.00157	20.6	1.02	2.27	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	77.8	93.4	102	77.8	93.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C10453868	 10453-86-8	Resmethrin	Resmethrin	Ion channel Na	pyrethroid ester	Insecticide	736	58	0.079	2	0.0027	24	11	0.46	3.7	5.9	4.8	0.31	4.7	0.29	-0.091	3.9	2.2	4.1	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.111	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.2676260307129	0.046866887800409	5.971	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.8	1e+06	1e+06	1e+06	1e+06	47.9	1e+06	NA	NA	NA	0.948	0.255	6.34	1.05	7.31	2.18	0.139	0.139	28.8	17	0.92	30.8	21.5	37.4	12.9	NA	NA	NA	100	100	100	100	100	100	100	100	100	33	76.6	91.9	25	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.423655043013188	-100	-100	-100	-100	-0.32992126741237	-100
C104795688	 104795-68-8	sodium 5-({[5-methoxy-3-(propan-2-yloxy)-1-benzothiophen-2-yl]carbonyl}amino)tetrazol-1-ide	CI-959 		Pharma Class 4.73	Pharmaceutical	633	102	0.16	5	0.0079	23	15	0.65	3.82	7.2	4.7	0.18	4.7	0.29	1.9	8.4	3.4	4.4	4.9	0	0	0	0	0	0.0146	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0645	0	0	0	0	0	0	0	0	0	7.17e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00674	0	0	0	0	0	0	0	0	0	3.15028058384225	-0.311486061392836	1.983	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0146	0.0146	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	64.3	14.7	1e+06	1e+06	1e+06	51.6	1e+06	NA	NA	NA	1.14	0.445	1.11	0.453	0.264	0.317	0.24	3.84	45.2	24.6	1.7	2.49	2.06	55.7	46.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	66	76.4	91.7	6.25	76.4	91.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.22511890755138	0.766562700011692	-100	-100	-100	-0.47590197663882	-100
C105215	 105-21-5	1,4-Heptanolide ((+/-)-4-Heptanolide)	1,4-Heptanolide		olide	Flavoring Ingredient	125	1	0.008	1	0.008	5	0	0	5.74	5.7	5.7	0	3	0.29	NA	9.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.01206876060234	NA	0.822	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.62	0.992	3.82	1.05	2.52	1.46	0.725	0.0232	11.4	4.39	0.347	4.27	11.8	5.83	5.94	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C105373	 105-37-3	Ethyl propionate (Propanoic acid, Ethyl ester)	Ethyl propionate		carboxylate	Flavoring Ingredient/Solvent	125	1	0.008	1	0.008	5	0	0	4.25	4.3	4.3	0	3	0.29	NA	4.3	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0242633823419694	NA	1.288	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.63	0.546	2.05	0.825	3.99	1.62	1.92	0.218	14.4	1.89	0.994	5.74	21.6	3.61	7.48	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C105533	 105-53-3	Diethyl propanedioate (propanedioic acid, diethyl ester) (Diethyl malonate)	Diethyl propanedioate		carboxylate di	Flavoring Ingredient/Solvent/Natural Product	125	1	0.008	1	0.008	5	0	0	4.11	4.1	4.1	0	3	0.29	NA	3.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.117	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.117	0	0	0	0	0	0	0	0	0	0.0390423697799841	4.83177289381929	0.591	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.5	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.516	0.262	6.34	1.16	2.01	0.706	0.134	0.193	14.3	50.3	0.646	22	14.1	6.8	7.54	NA	NA	NA	100	100	100	100	100	100	100	100	2.54	206	79	94.8	106	79	94.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.83177289381929	-100	-100	-100	-100	-100
C105544	 105-54-4	Ethyl butyrate	Ethyl butyrate		carboxylate	Flavoring Ingredient	632	10	0.016	10	0.016	23	0	0	4.28	5.4	5.4	0	3	0.29	-1.5	8	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.128113231329715	NA	1.389	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.438	0.562	2.44	0.809	2.25	2.66	0.298	0.444	9.09	8.52	1.9	8.33	1.21	6.34	2.57	NA	NA	NA	100	100	100	100	100	100	100	100	219	219	76.7	92	110	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C105555	 105-55-5	N,N'-Diethylthiourea	N,N'-Diethylthiourea		thiourea	Industrial accellerator	125	3	0.024	3	0.024	5	0	0	4.35	6.7	4.7	0.44	3	0.29	0.66	13	2.3	NA	NA	0	0	0	0	0	0	0.000707	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.188	0	0	0	0	0	0	0	0	0.000707	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.188	0	0	0	0	0	0	0	1.92865493310657e-16	8.14318649487739	1.548	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.000707	0.000707	1	0	0	0	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	0.206	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	44.4	22.3	1e+06	1e+06	1e+06	NA	NA	66.9	2.59	0.306	4.16	5.33	7.15	6.07	6.34	0.354	7.97	3.31	20.7	45.2	20	3.78	5.12	NA	NA	50	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	11.9948806162675	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.70613998745147	6.72853888091319	-100	-100	-100
C105602	 105-60-2	Caprolactam (2H-Azepin-2-one, hexahydro-)	Caprolactam		amide	Industrial intermediate	633	7	0.011	7	0.011	23	0	0	4.45	5.8	5	0.63	3	0.29	0.47	9.7	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.09e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.83e-06	0	0	0	0	0	0	0	0	0	0	0.000122077790622746	6.34177515980436	0.036	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	33.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.07	0.167	5.31	0.0968	2.64	0.0805	0.336	0.343	21.7	5.35	0.753	2.83	30.1	4.7	7.88	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.34177515980436	-100	-100	-100	-100	-100	-100
C105679	 105-67-9	2,4-Dimethylphenol	2,4-Xylenol		phenol alkyl	Flavoring Ingredient	632	16	0.025	16	0.025	23	1	0.043	4	5.8	4.9	0.4	3	0.29	0.05	9.6	1.8	4.7	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.39e-07	0	0	0	0	0	0	0	0	0	0	19.8353875359455	4.45717700573005	2.223	0	0	-10000	1	1	-2.523	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	91.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.289	0.709	10.4	4.36	6.26	2.64	0.438	0.605	23.2	6.36	1.59	1.84	24	5.95	5.15	NA	NA	NA	100	100	100	100	100	100	100	100	207	207	79.4	95.2	104	79.4	95.2	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.45717700573005	-100	-100	-100	-100	-100	-100
C105873	 105-87-3	Geranyl acetate (trans-Geraniol acetate)	Geranyl acetate		carboxylate ene	Flavoring Ingredient	632	7	0.011	7	0.011	23	0	0	4.3	6.2	5.2	0.93	3	0.29	-0.12	11	1.9	NA	NA	0	0	0	0	0	0.0605	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000996	0.00434	0	0	0	0	0	0	0	0	0	0.0605	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000996	0.00434	0	0	0	0	0	0	0	0	0	0.558109581723726	-5	3.473	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0605	0.0605	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.8	53.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.66	0.537	1.49	0.0429	2.08	1	7.74	0.0472	21.7	21.8	1.43	14	4.83	7.6	6.02	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C105997	 105-99-7	Dibutyl adipate; Adimoll DB	Dibutyl hexanedioate		carboxylate di	Plastics	632	9	0.014	9	0.014	23	1	0.043	3.86	6.2	6	0.039	3	0.29	-1.5	11	2.3	6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0405	0	0	0	0	0	0	0	0	0	0	2.93e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0405	0	0	0	0	0	0	0	0	0	0	0.678006874027737	-5	3.454	0	0	-10000	1	1	-3	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.32	0.692	6.84	1.58	0.206	4.4	0.591	0.233	21.3	13.4	0.32	3.43	13.2	4.93	7.62	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C10540291	 10540-29-1	Tamoxifen (OHT) (TAM)	Tamoxifen	ESR1	tamoxifen-like	Pharmaceutical	633	124	0.2	17	0.027	23	20	0.87	3.72	7.6	5	0.27	5	0.29	1.5	9	3.9	4.3	5.8	0.0103	0.717	0.0462	0.00226	0	0	0	0	0	0.00256	0.0143	0	0	0	0.00345	0	0	0.00758	0	0	0	0	0	0	0	0	0.0103	0.351	0.0462	0.00226	0	0	0	0	0	0.00256	0.0143	0	0	0	0.00345	0	0	0.00758	0	0	0	0	0	0	0	0	0	0	84.5	0	28.2	12.4875787388137	5.2201345528729	NA	64	64	170	19	18	2540	0	0	-10000	1	1	1	16	6	0.717	0.7067	1	1	1	0	1	1	1	24 ER Antagonist	0	0	0.0834	0.0349	0.133	0.313	0.68	0.125	0.251	0.162	0.1	0.1	0.201	1e+06	1e+06	51.5	70.4	0.0243	0.833	8.96	98.5	100	98	243	366	305	350	229	249	102	96.7	5.86	2.48	96.3	45.8	34.8	101	95.4	50	50	50	100	100	100	100	100	100	10	10	200	200	76.7	92.5	6.25	77.1	92.5	6.54083948687893	7.83419739526847	5.84795853579242	5.71246016363643	4.56054633029586	7.07519211450219	6.04019398789455	6.69025177200624	7.40647911854485	7.40647911854485	6.37000300650439	-100	-100	-1.31058500742413	-1.77469930474611	9.02456670770905	4.81250537022398	1.28576405033438
C105512069	 105512-06-9	Clodinafop-propargyl (2R); Clodinafop-propargyl (CGA-184927) (Propanoic acid, 2-{4{(5-chloro-3-fluoro-2-pyridinyl)oxy}phenoxy}-)	Clodinafop-propargyl	ACACA	pyridine alkoxy carboxylic acid halide	Herbicide (Plant Growth Regulator)	736	21	0.029	9	0.012	24	3	0.12	4.38	6.9	5.6	0.71	4.9	0.29	-0.077	6.6	2.5	4.8	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.915815496590073	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.49	1.16	1.44	0.534	1.54	0.606	13.8	0.0233	10.6	15.2	2.12	1.39	14.4	26.2	13.1	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.4	91.6	100	76.4	91.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C105624860	 105624-86-0	5HPP-33	5HPP-33	TUBA1A	thalidomide-like	Pharmaceutical	636	119	0.19	21	0.033	23	17	0.74	3.71	7.9	4.7	0.45	4.8	0.29	1.3	11	4.2	4	5.3	0.604	0	0.00399	0	0	0.02	0.00585	0.00168	0	0	0.00405	0.00389	0	0	0	0	0.000381	0	0.00183	0	0.0609	0	0	0.00835	0	0	0.327	0	0.00399	0	0	0.02	0.00585	0.00168	0	0	0.00405	0.00389	0	0	5.76e-05	0	0.000381	0	0.00183	0	0.0609	0	0	0.00835	0	0	53.7	33.5	74.9	62.5	63.7	7.62195590462528	4.38620032986097	3.729	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	18	7	0.604	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	1.06	0.969	0.812	4.16	3	1.72	1	1.38	1	0.319	0.3	0.175	0.314	0.497	0.236	0.572	26.4	42	81.7	84.1	83.8	95.7	27.4	138	95.7	101	67.7	98.8	95.1	77.2	71	76.4	102	129	75.1	70.8	50	50	50	100	100	100	100	100	100	100	1	22.2	66.7	34.3	18.4	3.9	76.7	92	3.43922401530829	3.57248433397805	3.83491497854754	2.54449439057345	3.02982611456222	3.85571143862751	4.66086573714501	4.18268890047243	4.66086573714501	6.35715792497473	6.4483274000292	6.93349855991983	6.79421183549505	6.25212418503093	7.35781923353959	5.00798957025263	0.354363258162563	-0.3349616762666
C106229	 106-22-9	beta-Citronellol; 6-Octen-1-ol, 3,7-dimethyl-; 3,7-Dimethyloct-6-en-1-ol	Citronellol		alcohol pri ene	Fragrance/Insect repellent	632	13	0.021	0	0	23	2	0.087	3.97	6.4	4.6	0.52	5.6	0.29	0.65	2.8	2.4	4.8	6.4	0	0	0	0	0	0.06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0518	0	0	0	0	0	0	0	0	0	0	5.32e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00161	0	0	0	0	0	0	0	0	0	0	5.56535922568314	-5	2.642	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.06	0.06	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.3	60.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.07	0.44	0.758	0.0977	3.32	1.51	1.54	0.28	45.2	21	0.632	12.9	4.22	2.75	7.26	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-3.09900187848755	-100	-100	-100	-100	-100	-100
C106230	 106-23-0	Citronellal	Citronellal		aldehyde ene	Insect repellent/natural product/Flavoring ingredient	125	1	0.008	1	0.008	5	0	0	4.57	4.6	4.6	0	3	0.29	NA	5.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.147	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.147	0	0	0	0	0	0	0	0	0	0	0	0	3.83181432343003	5.90793783528981	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	26.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.17	3.08	2.34	1.15	2.91	2.97	42.7	0.258	4.33	3.17	0.993	7.68	3.13	3.1	3.05	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.90793783528981	-100	-100	-100	-100	-100	-100	-100	-100
C106241	 106-24-1	(2E)-3,7-dimethylocta-2,6-dien-1-ol (Geraniol) (trans-Geraniol )	Geraniol		alcohol pri ene	Flavoring Ingredient/Natural Product	633	10	0.016	10	0.016	23	0	0	3.86	5.8	4.5	0.54	3	0.29	0.9	9.7	2	NA	NA	0.00812	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00356	0	0	0.0872	0	0	0.00812	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00356	0	0	0.0872	0	0	0	0	0	0	0	3.5622743003664	5.83283760370536	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00812	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	65.2	1e+06	42.8	21.9	1e+06	1e+06	1e+06	NA	NA	NA	1.24	1.28	7.1	2.01	10.7	0.65	1.23	0.141	38.1	18.2	24.8	55.2	3.28	5.22	6.13	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	77.6	93.1	62.5	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.98247378544288	-100	5.76062816690609	6.75541085876712	-100	-100	-100
C106252	 106-25-2	(2Z)-3,7-Dimethylocta-2,6-dien-1-ol	(2Z)-3,7-Dimethylocta-2,6-dien-1-ol		alcohol pri ene	Fragrance	633	8	0.013	8	0.013	23	0	0	4.02	5.8	4.8	0.52	3	0.29	0.39	9.7	1.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.58081071189376	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.823	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.465	0.179	1.62	0.0773	1.8	1.19	3.46	0.609	5.77	19.5	1.02	2.32	5.07	1.44	5.09	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C106274	 106-27-4	Isopentyl butyrate (Isoamyl butyrate)	Isopentyl butyrate		carboxylate	Fragrance	632	4	0.0063	4	0.0063	23	0	0	4.27	6.5	5.4	1.2	3	0.29	-0.017	12	2.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.381369850253481	NA	2.644	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.74	0.694	10.9	0.963	2.38	0.523	1.11	0.259	11.3	9.68	0.474	10.3	10.8	2.45	3.67	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C106309	 106-30-9	Ethyl heptanoate	Ethyl heptanoate		carboxylate	Flavoring Ingredient/Natural Product	632	6	0.0095	6	0.0095	23	0	0	4.25	4.5	4.3	0.072	3	0.29	0.21	5.1	0.24	NA	NA	0	0	0	0	0	0.154	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0318	0	0	0	0	0	0	0	0	0	0	0.154	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0318	0	0	0	0	0	0	0	0	0	0	1.16330561631022	5.82741808811368	2.539	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.154	0.154	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18	37.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.985	0.366	6.07	0.221	3.09	1.41	3.23	0.669	69.8	59.4	8.86	33.6	8.64	4.49	9.48	NA	NA	NA	100	100	100	100	100	100	100	100	221	221	76.7	92	110	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.99890993423631	5.65592624199105	-100	-100	-100	-100	-100
C106434	 106-43-4	4-Chlorotoluene (p-Chlorotoluene) (Benzene, 1-chloro-4-methyl-)	4-Chlorotoluene		phenyl halide alkyl	Industrial intermediate	632	2	0.0032	2	0.0032	23	0	0	4.41	5.8	5.1	1.1	3	0.29	0	9.7	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0791	0	0	0	0	0	0	0	0	2.31e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0791	0	0	0	0	0	0	0	7.38142823736785	5.89486249659629	3.129	0	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.1	1e+06	1e+06	1e+06	NA	NA	NA	2.66	1.06	2.77	0.842	1.79	1.61	0.302	0.224	10.1	15	2.66	46.5	16.1	6.85	7.51	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	96.3	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.89486249659629	-100	-100	-100
C106445	 106-44-5	4-Methylphenol	p-Cresol		phenol alkyl	Industrial intermediate	632	8	0.013	8	0.013	23	0	0	4.2	5.8	4.8	0.54	3	0.29	0.46	9.7	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0833	0	0	0	0	0	0	0	0	0	0	7.32e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0833	0	0	0	0	0	0	0	0	0	0	19.3408478321172	5.81753543691415	1.939	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.14	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.6	0.287	9.8	3.2	9.59	2.27	0.443	0.0728	21.2	3.08	3.1	7.74	15.7	0.579	2.93	NA	NA	NA	100	100	100	100	100	100	100	100	232	232	38.3	46	116	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.81753543691415	-100	-100	-100	-100	-100	-100
C106456	 106-45-6	4-Thiocresol (p-toluene_thiol)	4-Thiocresol		phenyl alkyl sulfide	Industrial intermediate	125	5	0.04	5	0.04	5	0	0	4.16	5	4.5	0.55	3	0.29	0.3	6.8	0.81	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.202	0	0	0	0	0	0	0	0	0	0	7.7e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.202	0	0	0	0	0	0	0	0	0	0	9.60181076798926	7.78917015825956	2.749	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	9.78	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.597	0.754	0.845	1.09	2.42	1.29	0.971	1.72	35.8	14.4	0.431	14.2	2.36	28.7	5.9	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.78917015825956	-100	-100	-100	-100	-100	-100
C106467	 106-46-7	1,4-Dichlorobenzene (p-dichlorobenzene) (Benzene, 1,4-dichloro-)	1,4-Dichlorobenzene		phenyl halide	Industrial precursor/Pesticide	632	6	0.0095	6	0.0095	23	0	0	4.44	5.8	5.5	0.56	3	0.29	-0.3	9.7	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.02255919506808	NA	3.012	1	0	-10000	2	2	-3.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.34	0.448	5.47	1.62	1.47	1.74	0.98	0.19	9.13	5.39	1.93	2.74	6.97	4.38	10.7	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C106478	 106-47-8	4-Chloroaniline (p-Chloroaniline) (Benzenamine, 4-chloro-)	4-Chloroaniline		aniline chloride	Industrial precursor	632	4	0.0063	1	0.0016	23	2	0.087	4.34	6	4.7	0.48	4.9	0.29	0.73	3.9	1.7	4.7	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.249	0	0	0	0	0	0	0	0	0	7.69e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0419	0	0	0	0	0	0	0.329021143964167	1.54090624777921	1.879	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.2	1e+06	NA	NA	NA	1.13	0.415	3.63	1.15	1.96	-0.0248	0.452	0.0676	17.6	0.261	1.63	10.2	-7.46	36	1.45	NA	NA	NA	100	100	100	100	100	100	100	100	67.7	203	77.8	93.4	102	77.8	93.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.54090624777921	-100
C106489	 106-48-9	p-Chlorophenol	4-Chlorophenol		phenol halide	Industrial intermediate	125	8	0.064	8	0.064	5	0	0	3.83	6.9	4.9	1	3	0.29	0.49	13	3.1	NA	NA	0.0467	0.0173	0.076	0	0	0	0	0	0	0	0.0596	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0467	0.0173	0.076	0	0	0	0	0	0	0	0.0596	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	60.3	0	20.1	16.237852240902	7.29581655337943	2.388	1	1	-2.45	1	1	-3.824	0	0	-10000	0	0	-10000	8	3	0.076	0.0293	1	1	0	1	0	0	0	13 Weak active or BAI other	0	0	0.703	0.128	3.92	1e+06	1e+06	36.8	1e+06	40.1	4.37	1e+06	1e+06	65.5	142	1e+06	1e+06	1e+06	1e+06	1e+06	94.4	99.2	87.7	6.44	1.55	46.6	15.4	47	26.8	0.0692	5.22	78.1	31.4	3.7	13	9.2	5.94	8.97	50	50	50	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	10.1725182452521	12.7013386935093	7.6211856443394	-100	-100	5.43161563501664	-100	5.30411731740648	8.59498180039661	-100	-100	4.66563797832835	3.87513711278658	-100	-100	-100	-100	-100
C106490	 106-49-0	4-Methylbenzeneamine; p-Toluidine	4-Methylaniline		aniline	Industrial precursor	632	6	0.0095	6	0.0095	23	0	0	4.4	6.2	4.9	0.61	3	0.29	0.89	11	1.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.98194265564186	NA	1.005	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.84	0.102	2.61	0.309	1.78	1.57	0.15	0.113	12.8	5.26	1.9	4.48	6.98	2.64	4.51	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C106503	 106-50-3	1,4-Benzenediamine (p-Phenylenediamine)	1,4-Benzenediamine		aniline	Industrial precursor	125	12	0.096	12	0.096	5	1	0.2	3.99	5.5	4.7	0.44	3	0.29	0.32	8.5	1.5	4.8	4.8	0.00462	0.0114	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0298	0	0.0508	0	0	0	0	0	0	0	0	0	7.64e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00539	0	0	0	0	0	0	0	0	0	0	0	0	0	0.640231339534184	6.5792352596687	0.5	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0114	0.00678	0	1	1	0	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.91	68.8	10.7	1e+06	1e+06	42	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.7	2.26	12.5	19	13.8	40.1	33.1	59.2	15.4	3.64	20.2	4.64	0.315	2.02	18.3	NA	NA	NA	100	100	100	100	100	100	100	30	200	22.2	76.7	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	8.76011140961629	4.50266997773038	7.26551864874199	-100	-100	5.78864100258612	-100	-100	-100	-100
C106650	 106-65-0	Dimethyl butanedioate (Dimethyl succinate) (Butanedioic acid, dimethyl ester)	Dimethyl succinate		carboxylate di	Industrial intermediate	632	1	0.0016	1	0.0016	23	0	0	4.88	4.9	4.9	0	3	0.29	NA	6.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.11388578097028	NA	-0.006	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.57	0.106	7.94	1.01	1.06	1.27	1.53	0.218	17.1	14.6	1.68	18.7	24.5	5.48	5.56	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C106683	 106-68-3	Ethyl pentyl ketone; Ethyl amyl ketone	3-Octanone		ketone	Solvent/Flavor	125	1	0.008	1	0.008	5	0	0	4.23	4.2	4.2	0	3	0.29	NA	4.2	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.19134289628811	NA	2.037	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.465	4.15	2.2	0.923	4.06	1.79	0.206	0.122	9.5	1.9	1.86	5.01	1.51	2.19	4.57	NA	NA	NA	100	100	100	100	100	100	100	100	202	202	77.4	92.9	101	77.4	92.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C106876	 106-87-6	4-Vinyl-1-cyclohexene dioxide (4-Vinyl-1-cyclohexene diepoxide) (1-Ethyleneoxy-3,4-epoxycyclohexane) (1-Vinyl-3-cyclohexene dioxide) (4-Vinylcyclohexene Dioxide)	4-Vinyl-1-cyclohexene dioxide		epoxide	Industrial reactant/Pesticide	632	3	0.0047	3	0.0047	23	0	0	3.97	4.9	4.4	0.63	3	0.29	0.087	6.4	0.91	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.409572452607	NA	-0.266	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.69	0.668	4.36	2.7	1.96	0.429	0.43	0.321	7.67	2.33	1.62	2.03	17	5.43	4.97	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C106934	 106-93-4	Ethylene dibromide (EDB)	1,2-Dibromoethane		alkane halide	Industrial precursor/Fumigant	127	5	0.039	5	0.039	5	0	0	4	4.5	4.3	0.27	3	0.29	-0.75	5.2	0.52	NA	NA	0	0	0	0	0	0.00332	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.107	0	0	0	0	0	0	0	0	0	0	0.00332	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.107	0	0	0	0	0	0	0	0	2.01	0	0.00257248378425936	-5	2.176	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00332	0.00332	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	35.8	28.1	1e+06	1e+06	101	1e+06	1e+06	NA	NA	NA	1.08	0.672	3.99	0.576	3.01	4.73	0.413	0.176	36.6	26.2	0.583	7.75	25.7	5.89	9.26	NA	NA	NA	100	100	100	100	100	100	100	100	202	202	77.4	92.9	101	77.4	92.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.2152389703909	-100	-100	-100	3.45047506891	-100	-100
C10605217	 10605-21-7	Carbendazim (Carbamic acid, 1H-benzimidazol-2-yl-, methyl ester) (MBC)	Carbendazim	Tubulin	benzimidazolyl carbamate	Fungicide (and degradate)	632	20	0.032	0	0	23	9	0.39	4.25	5.8	4.9	0.5	5	0.29	0.36	2.8	1.6	4.9	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.34487910529894e-05	NA	1.653	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.988	0.491	4.76	2.78	2.23	1.53	0.307	0.103	0.886	11.3	4.17	25.6	2.04	18.9	6.53	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1061517621	 1061517-62-1	sodium 3-(4-{[1-(3-ethoxyphenyl)-2-(4-methylphenyl)-1H-imidazol-4-yl]carbonyl}piperazin-1-yl)naphthalene-1-carboxylate	PharmaGSID_47337		Pharma Class 4.86	Pharmaceutical	633	124	0.2	2	0.0032	23	16	0.7	3.73	8	4.7	0.18	4.6	0.29	3.5	12	4.3	3.9	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.213	0	0	0	0	0	0	0	0	0	1.08e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0151	0	0	0	0	0	0	1.08791081921747	1.50304283100897	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	17.5	1e+06	NA	NA	NA	0.371	0.305	1.33	0.782	0.231	0.247	0.29	2.38	7.17	8.57	13.8	3.91	3.57	62.8	12.8	NA	NA	NA	100	100	100	100	100	100	100	100	22	200	73.8	88.5	100	73.8	88.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.50304283100897	-100
C1067250	 1067-25-0	n-Propyltrimethoxysilane	Trimethoxypropylsilane		silicate	Industrial coupling agent	125	1	0.008	1	0.008	5	0	0	3.98	4	4	0	3	0.29	NA	3.3	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0471855083048123	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.125	0.875	1.71	2.25	1.29	6.79	3.12	0.889	0.984	1.33	0.852	7.93	14.1	12.7	8.99	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1067534	 1067-53-4	2,5,7,10-Tetraoxa-6-silaundecane, 6-ethenyl-6-(2-methoxyethoxy)-	Tris(2-methoxyethoxy)vinylsilane		silicate	Industrial coupling agent	125	3	0.024	3	0.024	5	0	0	5.26	5.9	5.3	0.0059	3	0.29	0.71	10	0.67	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0116016967558619	NA	1.504	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.899	3.16	3.35	12	1.17	0.942	0.048	0.213	3.08	0.481	0.968	2.86	9.6	22.5	7.11	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1068967963	 1068967-96-3	SAR102608	SAR102608	PTGS2	Pharma Class 3.110	Pharmaceutical	632	24	0.038	2	0.0032	23	6	0.26	3.9	7.2	4.7	0.59	4.4	0.29	1.8	9.3	3.3	3.7	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.141647782126453	NA	3.432	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.24	0.189	0.0848	0.337	1.48	1.04	14.8	13.4	1.84	5.17	1.18	0.994	8.39	24.1	29.7	NA	NA	NA	100	100	100	100	100	100	100	100	66	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C107073	 107-07-3	Ethylene chlorohydrin	2-Chloroethanol		alcohol pri halide	Industrial precursor/Solvent	632	1	0.0016	1	0.0016	23	0	0	4.4	4.4	4.4	0	3	0.29	NA	4.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.09979895280925	NA	0.1	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.15	0.764	0.715	1.54	2.22	0.698	0.352	0.309	8.51	4.74	2.14	8.54	8.64	3.93	8.04	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C107131	 107-13-1	2-Propenenitrile	Acrylonitrile		nitrile	Industrial precursor	125	5	0.04	5	0.04	5	1	0.2	4.08	4.7	4.3	0.36	3	0.29	0.11	5.7	0.59	4.1	4.1	0.00525	0	0	0	0	0	0	0.0706	0	0	0	0	0	0	0	0	0	0	0	0	0	0.037	0	0	0	0	0.000316	0	0	0	0	0	0	0.0608	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00622	0	0	0	0	0	0	0	13.9	0	1.39574807952978e-08	5.20416802426115	1.77	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0706	0.06535	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	69.5	1e+06	1e+06	22.8	1e+06	1e+06	NA	NA	NA	0.779	0.0564	1.66	1.13	0.334	0.958	1.32	0.396	3.9	39.2	0.98	16.2	32.1	1.27	4.47	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.74818780689886	-100	-100	5.66014824162345	-100	-100
C107186	 107-18-6	2-Propen-1-ol	Allyl alcohol		alcohol pri ene	Industrial precursor	125	3	0.024	3	0.024	5	0	0	4.59	4.7	4.6	0.0025	3	0.29	0.71	6	0.15	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.89491977348228	NA	0.17	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.768	1.68	3.55	3.74	1.78	4.27	0.245	0.0554	17.7	2.44	0.594	3.35	-15.3	3.44	5.28	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C107200	 107-20-0	Chloroacetaldehyde (CAA) (Acetaldehyde, chloro-)	Chloroacetaldehyde		aldehyde halide	Industrial precursor/Fungicide	125	14	0.11	14	0.11	5	1	0.2	3.97	5.1	4.4	0.16	3	0.29	0.9	7.1	1.1	5.1	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000928730352218014	NA	0.095	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.71	2.88	5.59	12.6	4.74	6.36	0.613	3.07	6.01	9.43	1.95	29.8	4.38	2.56	4.86	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	76.7	92	1.56	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C107211	 107-21-1	Ethylene glycol	1,2-Ethanediol		alcohol-2	Industrial reactant	632	2	0.0032	2	0.0032	23	1	0.043	4.28	4.5	4.4	0.14	3	0.29	0	5	0.19	4.9	4.9	0.00033	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.147	0	0	0.00033	0	0	0	0	0	3.06e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.147	0	0	0	0	0	0	0	1.09549057021547	-5	-1.349	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00033	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	26.9	1e+06	53	34.4	1e+06	1e+06	1e+06	NA	NA	NA	4.44	0.317	3.88	1.09	0.6	2.38	0.928	0.224	22.5	13	22.5	47.4	14.8	4.29	3.21	NA	NA	NA	100	100	100	100	100	100	100	100	67	201	82.5	99	100	77	92.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.44328151171472	6.0849937773188	-100	-100	-100
C107302	 107-30-2	Chloromethyl methyl ether  (CMME) (Methane, chloromethoxy-)	Chloromethyl methyl ether		ether halide	Industrial reactant/Solvent	125	4	0.032	4	0.032	5	0	0	4.34	8.8	5.1	0.73	3	0.29	1	20	4.5	NA	NA	0.0217	0	0	0	0	0	0	0.17	0	0	0	0	0	0	0	0	0	0	0	0	0	0.23	0	0	0	0	0.0217	0	0	0	0	0	0	0.17	0	0	0	0	0	0	0	0	0	0	0	0	0	0.23	0	0	0	0	0	0	0	0	0	0.000509614110635144	10.9280102732827	0.544	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.17	0.1483	0	0	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41.4	8.44	1e+06	1e+06	0.00154	1e+06	1e+06	NA	NA	NA	2.26	0.337	0.76	4.46	4.33	2.03	0.24	0.119	39.8	61	1.48	19	30	1.62	8.41	NA	NA	NA	100	100	100	100	100	100	100	100	70	70	26.8	32.2	12.2	26.8	32.2	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.62300612947111	7.24431039753234	-100	-100	19.9167142928447	-100	-100
C107415	 107-41-5	2-Methyl-2,4-pentanediol	Hexylene glycol		alcohol-2	Industrial coatings/cosmetics	582	10	0.017	3	0.0052	19	3	0.16	4.43	6.5	5.7	1	5	0.29	-0.16	5	2.1	4.8	5.5	0	0	0	0	0	0	0	0.018	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.55	0	5.72060952710437	-1.73030654380693	0.559	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.018	0.018	0	0	0	0	0	1	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	32	1e+06	1e+06	NA	NA	NA	1.51	1.29	1.21	1.61	0.799	0.441	0.0824	0.0328	5.69	6.96	1.65	6.13	27.7	6.4	13.8	NA	NA	NA	100	100	100	100	100	100	100	100	209	209	80.1	96.1	104	80.1	96.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.73030654380693	-100	-100
C107460	 107-46-0	Hexamethyldisiloxane	Hexamethyldisiloxane		silicate	Industrial reactant/Solvent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.89409840811805e-06	NA	2.468	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.31	0.193	1.6	1.31	6.64	0.586	0.854	0.207	5.29	2.83	3.96	4.77	12.9	9.72	11	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C107517	 107-51-7	Trisiloxane, octamethyl-	Octamethyltrisiloxane		silicate	Industrial reactant	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.92960341009092e-06	NA	4.265	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.71	3.17	1.55	2.31	0.956	1.04	0.195	0.325	7.74	2.76	1.34	4.91	2.68	3.31	7.43	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C107540	 107-54-0	3,5-Dimethyl-1-hexyn-3-ol	3,5-Dimethyl-1-hexyn-3-ol		alcohol ter yne	Surfactant	125	1	0.008	1	0.008	5	0	0	4.26	4.3	4.3	0	3	0.29	NA	4.3	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.52239687912556	NA	2.165	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.62	0.913	1.74	0.986	0.338	3.97	2.34	0.471	6.91	2.51	1.97	7.33	24.1	2.56	15.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C107755	 107-75-5	7-Hydroxy-3,7-dimethyloctanal	7-Hydroxy-3,7-dimethyloctanal		alcohol ter aldehyde	Fragrance	125	1	0.008	1	0.008	5	0	0	4.24	4.2	4.2	0	3	0.29	NA	4.2	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.68810731294779	NA	2.105	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.41	1.31	4.44e-16	3.58	1.23	3.28	2.29	0.293	4.83	9.43	1.57	7.87	6.34	4.89	13.1	NA	NA	NA	100	100	100	100	100	100	100	100	199	199	38.3	46	99.5	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C107879	 107-87-9	2-Pentanone	2-Pentanone		ketone	Solvent	125	4	0.032	4	0.032	5	0	0	4.54	4.9	4.7	0.1	3	0.29	0.4	6.4	0.33	NA	NA	0.0111	0.00337	0	0	0.000153	0	0	0	0	0	0	0	0	0	0	0	0	0.0287	0	0.044	0	0	0	0	0	0	0.0111	0.00337	0	0	0.000153	0	0	0	0	0	0	0	0	0	0	0	0	0.0287	0	0.044	0	0	0	0	0	0	9.82	0	0	9.85	6.56	0.645923431543271	6.17382832582833	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.0111	0	0	1	1	0	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.4	1e+06	28.7	1e+06	1e+06	1e+06	1e+06	20.9	1e+06	1e+06	NA	NA	NA	3.55	1.88	2.89	19.4	4.41	37.1	2.22	33.9	2.51	0.679	0.821	11.6	32.1	3.37	9.42	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	6.93145921393164	-100	5.80069727795354	-100	-100	-100	-100	5.78932848559981	-100	-100
C107880	 107-88-0	1,3-Butylene glycol	1,3-Butanediol		alcohol-2	Solvent/Industrial reactant	632	8	0.013	8	0.013	23	0	0	4.37	5.8	4.5	0.13	3	0.29	1.6	9.7	1.5	NA	NA	0.0249	0	0	0	0	0.131	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000117	0	0.0824	0	0	0.0249	0	0	0	0	0.131	1.95e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000117	0	0.0824	0	0	0	0	0	0	0	2.17473656383245	6.48630358545098	-0.262	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.131	0.1061	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.8	31.9	43.1	8.28	1e+06	1e+06	1e+06	NA	NA	NA	2.65	0.104	3.48	0.29	1.52	0.221	0.666	0.233	94.5	68.1	16.2	51.3	4.2	6.03	6.96	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	77.3	92.8	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.1212432656405	5.87428003478179	5.75025813933369	8.19943290204792	-100	-100	-100
C107926	 107-92-6	Butanoic acid	Butyric acid		carboxylic acid	Industrial precursor/Natural product	632	3	0.0047	3	0.0047	23	1	0.043	4.11	5.4	5.4	0	3	0.29	-0.71	8	1.2	4.6	4.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.820181248540298	NA	0.79	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.84	0.204	1.21	0.0652	3.02	0.346	2.23	0.163	11.3	9.12	1.81	3.79	14.5	3.27	4.96	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C107982	 107-98-2	Propylene glycol monomethyl ether, alpha; PGME	1-Methoxy-2-propanol		alcohol sec ether	Solvent/Coatings	582	12	0.021	12	0.021	19	0	0	4.42	6.5	5.3	0.88	3	0.29	0.25	12	2.1	NA	NA	0.0132	0	0.157	0	0	0	0	0	0	0.00969	0.0723	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0132	0	0.157	0	0	0	0	0	0	0.00969	0.0723	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	60.3	0	20.1	0.696534143175707	7.12335333802605	-0.199	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.157	0.1438	1	0	0	0	1	0	0	13 Weak active or BAI other	0	0	3.64	1.77	11.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38	1e+06	1e+06	1e+06	87.5	98.6	92.5	2.18	0.371	0.494	4.82	3.59	2.42	2.44	2.72	2.46	1.87	4.9	40.2	23.5	3.06	6.83	50	50	50	100	100	100	100	100	100	100	100	22.2	22.2	76.7	92	100	76.7	92	7.73120902581688	8.8016378972792	6.02333789635761	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.9372285326505	-100	-100	-100
C1072157	 1072-15-7	Sulfuric acid, monononyl ester, sodium salt	Sulfuric acid, monononyl ester, sodium salt		sulfuric acid alkyl	Surfactant	125	8	0.064	8	0.064	5	0	0	4.42	5.2	4.6	0.3	3	0.29	0.57	7.4	0.76	NA	NA	0.133	0	0.00108	0	0	0.0714	0	0.000502	0	0	0	0.0583	0	0	0	0	0	0	0	0	0	0.0147	0	0.00312	0	0	0.133	0	0.00108	0	0	0.0714	0	0.000502	0	0	0	0.0583	0	0	0	0	0	0	0	0	5.13e-08	0.0147	0	0.00312	0	0	0	0	0	29.7	0	1.43547783320042	6.41717821238028	2.349	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.133	0	1	0	0	1	1	1	0	23 ER Agonist	0	0	1e+06	13.8	6.66	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.4	5.21	1e+06	22.2	25.1	1e+06	1e+06	NA	60.3	95.2	1.62	0.795	2.95	1.42	2.41	1.43	0.277	0.127	70.5	91.6	2.46	58.9	72.4	5.74	1.53	NA	50	50	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	5.75265670495893	6.83428711613088	-100	-100	-100	-100	-100	-100	-100	-100	5.92927284926664	7.73417734377471	-100	6.73521141459291	5.51746384555763	-100	-100
C107534963	 107534-96-3	Tebuconazole (+-); 1H-1,2,4-Triazole-1-ethanol, .alpha.-(2-(4-chlorophenyl)ethyl)-.alpha.	Tebuconazole	Sterol synthesis	conazole (triazoles)	Fungicide	633	35	0.055	2	0.0032	23	2	0.087	3.73	6.2	4.7	0.77	5.1	0.29	0.45	4.1	2.5	3.8	6.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0527	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.89021095553403	-5	4.2	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	12.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.24	1.4	1.36	2.37	23.7	7.5	1.36	0.272	25.3	10.9	0.997	3.4	2.14	17.9	29.5	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1076977	 1076-97-7	1,4-Cyclohexanedicarboxylic acid	1,4-Cyclohexanedicarboxylic acid		carboxylic acid di	Industrial intermediate	125	2	0.016	2	0.016	5	0	0	4.17	5.7	4.9	1.1	3	0.29	0	9.2	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.15839434339211	NA	0.999	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.06	0.303	0.674	1.67	0.897	0.912	0.138	0.274	16.9	3.35	0.927	6.78	7.84	6.33	7.37	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.5	91.8	100	76.5	91.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C108010	 108-01-0	2-Dimethylaminoethanol (Deanol) (Dimethylaminoethanol) (Ethanol, 2-(dimethylamino)-)	Dimethylaminoethanol		alcohol pri amine ter	Industrial reactant/Plastics	582	5	0.0086	5	0.0086	19	0	0	4.78	6.5	6.1	0.19	3	0.29	-1.1	12	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.15309287615323e-05	NA	-0.32	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.34	2.09	3.22	0.194	1.11	1.12	0.235	0.142	4.01	1.07	2.93	7.92	17.9	6.75	4.77	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C108112	 108-11-2	4-Methyl-2-pentanol	4-Methyl-2-pentanol		alcohol sec	Solvent/plastics	632	7	0.011	7	0.011	23	0	0	4.27	5.8	5.1	0.92	3	0.29	-0.18	9.7	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.82401524703053	NA	1.367	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.01	0.531	4.29	0.373	1.32	1.35	0.72	0.509	8.54	5.39	1.37	1.8	17.3	6.19	2.11	NA	NA	NA	100	100	100	100	100	100	100	100	229	229	76.7	92	114	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C108214	 108-21-4	Isopropyl acetate (Acetic acid, 1-methylethyl ester)	Isopropyl acetate		carboxylate	Solvent	125	3	0.024	3	0.024	5	0	0	4.37	4.6	4.4	0.081	3	0.29	0.58	5.6	0.26	NA	NA	0.014	0	0	0	0	0.000124	0	0	0	0	0	0	0	0	0	0	0	0.0686	0	0	0.0041	0	0	0.0477	0	0	0.014	0	0	0	0	0.000124	6.68e-05	0	0	0	0	0	0	0	0	0	0	0.0686	0	0	0.0041	0	0	0.0477	0	0	8.84	0	0	0	2.95	0.0347763894741554	-5	0.824	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	4	0.014	0	0	1	1	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	23.5	1e+06	43	20.6	1e+06	1e+06	37.9	1e+06	1e+06	1e+06	NA	NA	NA	7.14	5.76	4.71	20.3	0.92	41.2	2.45	60	24.5	10.4	5.85	37.3	11.2	4.82	1.95	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	6.09747116635934	-100	5.20045440082915	-100	-100	-100	5.94114061988028	-100	-100	-100
C108327	 108-32-7	1,3-Dioxolan-2-one, 4-methyl-	Propylene carbonate		carboxylate anhydride	Solvent	125	3	0.024	3	0.024	5	0	0	4.35	4.4	4.4	0.0083	3	0.29	-0.69	4.8	0.068	NA	NA	0	0	0	0	0	0	0	0.0125	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0125	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11	0	0.0594511058772967	4.87849952114893	-0.798	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0125	0.0125	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.6	1e+06	1e+06	NA	NA	NA	7.58	0.103	2.86	0.925	0.137	2.45	0.234	0.26	7.68	13.7	2.07	6.04	28.8	4.54	9.04	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.87849952114893	-100	-100
C108383	 108-38-3	1,3-Dimethylbenzene (m-Xylene)	1,3-Dimethylbenzene		phenyl alkyl	Solvent	125	5	0.04	5	0.04	5	0	0	4.38	8.7	5.1	1	3	0.29	1.1	19	4.3	NA	NA	0.0166	0	0	0	0	0	0	0.211	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.204	0	0	0.0166	0	0	0	0	0	0	0.211	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.204	0	0	0	0	0	11.4	0	10.9581672674017	11.0066365717715	3.119	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.211	0.1944	0	0	0	0	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	42	11.4	0.00203	1e+06	1e+06	NA	NA	NA	0.697	0.535	5.33	1.05	2.36	0.887	0.123	0.165	9.61	0.932	38.3	65.7	27.7	5.14	4.66	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	74.8	89.7	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.78864100258612	7.72469019553469	19.5065785171936	-100	-100
C108394	 108-39-4	3-Methylphenol	m-Cresol		phenol alkyl	Industrial intermediate	125	1	0.008	1	0.008	5	0	0	4.14	4.1	4.1	0	3	0.29	NA	3.9	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.5	0	18.6736663168304	3.95915564281593	1.939	1	0	-5000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	71.7	1e+06	1e+06	NA	NA	NA	0.507	0.545	2.64	1.08	0.703	1.28	0.247	0.451	3.43	3.84	4.78	4	33.9	4.11	9.16	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	3.95915564281593	-100	-100
C108441	 108-44-1	Benzenamine, 3-methyl-; m-Toluidine	3-Methylaniline		aniline	Industrial reactant/Dyes	632	3	0.0047	3	0.0047	23	0	0	4.41	5.8	4.5	0.088	3	0.29	0.7	9.7	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.61723213643174	NA	1.095	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.41	0.551	1.45	1.56	1.19	0.651	0.551	0.0918	6.06	3.2	2.68	7.84	19.9	5.4	4.67	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C108452	 108-45-2	1,3-Benzenediamine (m-Phenylenediamine)	1,3-Benzenediamine		aniline	Industrial reactant/Dyes	632	8	0.013	8	0.013	23	0	0	3.72	5.8	4.6	0.42	3	0.29	0.41	9.7	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.344113493313973	NA	0.237	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.83	0.295	6.13	0.778	1.15	0.759	0.729	0.338	9.18	1.13	1.43	3.28	4.28	1.75	5.53	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C108463	 108-46-3	Resorcinol (1,3-Benzenediol)	Resorcinol		phenol-2	Industrial intermediate/Disinfectant	632	10	0.016	10	0.016	23	1	0.043	4.38	6.5	4.6	0.31	3	0.29	1.8	12	2.1	5.8	5.8	0.000564	0.00188	0	0.0284	0	0	0	0	0	0	0	0	0	0	0	0.0286	0	0.036	0	0	0	0	0	0	0	0	0.000564	0.00188	0	0.0284	0	0	0	0	0	0	0	0	0	0	0	0.0286	0	0.036	0	0	0	0	0	0	0	0	10.8	0	0	0	3.61	16.2495695993768	5.92562383426042	0.799	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	3	2	0.0284	0.027836	0	1	1	0	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.7	1e+06	15.9	1e+06	41.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.74	6.28	19.4	38.3	17.7	45.2	6.87	40.1	15.7	17.9	3.16	6.17	29.6	10.3	6.5	NA	NA	NA	100	100	100	100	100	100	100	100	232	232	38.3	46	116	38.3	46	-100	-100	-100	-100	-100	-100	5.8533494711908	-100	6.67749080215193	-100	5.24603122943854	-100	-100	-100	-100	-100	-100	-100
C108598	 108-59-8	Dimethyl malonate (Propanedioic acid, dimethyl ester) (1,3-Dimethyl propanedioate)	Dimethyl malonate		carboxylate di	Industrial reactant	632	4	0.0063	4	0.0063	23	0	0	4.37	7.9	5.8	1.5	3	0.29	0.31	17	3.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.276	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.276	0	0	0	0	0	0	0	0	0	0	0.0289669981023604	-5	-0.291	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.322	1e+06	1e+06	0.0136	1e+06	1e+06	1e+06	NA	NA	NA	7.09	0.585	5.62	0.811	0.696	1.66	0.665	0.286	18.6	2.53	1.28	44.8	7.71	3.55	6.32	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	95.2	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	17.7182204294553	-100	-100	-100
C108678	 108-67-8	1,3,5-Trimethylbenzene	1,3,5-Trimethylbenzene		phenyl alkyl	Solvent	632	3	0.0047	3	0.0047	23	0	0	4.4	4.9	4.6	0.27	3	0.29	0.31	6.5	0.49	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.0976690129393	NA	3.417	0	0	-10000	1	1	-5.125	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.167	1.61	8.92	1	1.39	1.11	0.408	0.0223	6.73	6.83	1.05	5.41	20.1	7.89	12.9	NA	NA	NA	100	100	100	100	100	100	100	100	208	208	79.7	95.7	104	79.7	95.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C108689	 108-68-9	3,5-Dimethylphenol	3,5-Dimethylphenol		phenol alkyl	Industrial reactant	125	1	0.008	1	0.008	5	0	0	7.82	7.8	7.8	0	3	0.29	NA	16	0	NA	NA	0	0	0	0	0	0	0	0.539	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.539	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.9	0	19.3942192822443	16.5372846371676	2.228	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.539	0.539	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.015	1e+06	1e+06	NA	NA	NA	1.9	1.73	10.5	10.1	6.96	6.08	0.443	0.391	3.04	1.62	1.88	2.18	29.7	3.27	6.57	NA	NA	NA	100	100	100	100	100	100	100	100	205	205	78.6	94.3	105	78.6	94.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	16.5372846371676	-100	-100
C108770	 108-77-0	2,4,6-Trichloro-s-triazine (1,3,5-Triazine, 2,4,6-trichloro-) (Cyanuric chloride)	2,4,6-Trichloro-s-triazine		triazine chloro	Industrial reactant	125	3	0.024	3	0.024	5	0	0	4.28	4.9	4.3	0.061	3	0.29	0.7	6.5	0.61	NA	NA	0.000486	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.18	0	0	0.000486	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.18	0	0	12.1	0	0	0	4.03	6.07397924510105e-06	5.8472095275923	1.387	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.000486	0	0	1	0	0	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	52	1e+06	47.3	1e+06	1e+06	1e+06	1e+06	1e+06	12.7	1e+06	1e+06	1e+06	NA	NA	NA	4.78	1.05	6.02	43.2	9.69	54.8	0.0231	0.126	5.71	3.34	7.12	42.6	14.9	2.01	7.47	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	76.7	90.7	100	76.7	92	-100	-100	-100	-100	-100	-100	4.91830877991653	-100	5.05895345340683	-100	-100	-100	-100	-100	7.56436634945354	-100	-100	-100
C108805	 108-80-5	Cyanuric acid (Isocyanuric acid) (1,3,5-Triazine-2,4,6(1H,3H,5H)-trione) (s-Triazinetriol)	Cyanuric acid		triazinone	Industrial precursor	582	11	0.019	11	0.019	19	1	0.053	4.36	6.5	4.9	0.68	3	0.29	0.76	12	2.1	5.3	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.125	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.125	0	0	0	0	0	0	0	0.00262944956115334	-5	-1.133	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	66.3	1e+06	43.9	34	1e+06	1e+06	1e+06	NA	NA	NA	2.36	0.624	3.09	1.08	0.817	1.38	0.286	0.138	11.1	10.5	20.5	40.3	6	2.16	3.24	NA	NA	NA	100	100	100	100	100	100	100	100	199	199	76.6	91.9	99.5	76.3	91.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.72295371466311	6.10235814187018	-100	-100	-100
C108838	 108-83-8	Diisobutylketone (4-Heptanone, 2,6-dimethyl-)	Diisobutyl ketone		ketone	Solvent	125	5	0.04	5	0.04	5	0	0	4.4	7.6	4.6	0.34	3	0.29	0.4	16	3.2	NA	NA	0.03	0	0	0	0	0	0.0401	0.23	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.016	0.0367	0	0	0.03	0	0	0	0	0	0.0401	0.23	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.016	0.0367	0	0	10.9	0	0	16.7	9.22	3.60410551132352	9.99297499283858	2.491	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.23	0.2	0	1	0	0	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	23.6	39.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0303	27.6	0.0278	1e+06	1e+06	NA	NA	NA	31.7	75.5	3.15	21.7	0.422	0.704	6.66	0.201	3.52	4.74	16.5	56.9	33.5	3.34	8.59	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	77.3	92.8	100	76.7	92	-100	-100	-100	6.09116696901138	5.31154051409479	-100	-100	-100	-100	-100	-100	-100	-100	16.528911114965	6.41197123916372	15.621285126958	-100	-100
C108918	 108-91-8	Cyclohexylamine (Cyclohexanamine)	Cyclohexylamine		amine pri	Industrial intermediate	632	5	0.0079	5	0.0079	23	0	0	4.22	5.8	4.9	1	3	0.29	-0.052	9.7	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00148254829786782	NA	0.529	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.477	0.693	8.13	1.04	3.95	0.641	0.842	0.117	6.28	5.38	0.48	3.28	11.1	4.4	11.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C108930	 108-93-0	Cyclohexanol	Cyclohexanol		alcohol sec alkane cyclo	Industrial precursor	582	6	0.01	6	0.01	19	0	0	4.39	5.9	5.1	0.84	3	0.29	0.039	9.9	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.00529353008965	8.73600793011235	1.202	1	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	1	1	0	0	1	0	0	0	0	0	0	05 NAI single hit	0	0	1e+06	1.85	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	75.7	NA	18	0.296	2.91	3.3	0.757	0.392	0.829	0.34	4.93	7.64	0.759	5.02	5.29	3.74	9.15	NA	50	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	8.73600793011235	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C108941	 108-94-1	Cyclohexanone	Cyclohexanone		ketone cycloalkyl	Solvent	582	2	0.0034	2	0.0034	19	0	0	4.37	6.5	5.4	1.6	3	0.29	0	12	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0.011	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.011	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.18365285153602	5.21781876538054	0.252	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	42.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	16.9	55.1	5	13.6	2.32	0.831	5.5	0.42	3.34	2.19	0.1	6.68	-16.7	5.2	10.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	5.21781876538054	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C108952	 108-95-2	Phenol	Phenol		phenol	Industrial precursor	632	4	0.0063	4	0.0063	23	0	0	4.53	5.3	4.9	0.28	3	0.29	0.029	7.8	0.74	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.9501685455216	NA	1.459	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.23	0.188	1.26	0.664	1.94	0.936	0.573	0.191	2.1	6.89	2.86	12.2	3.06	4.96	16.4	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C108985	 108-98-5	Benzenethiol (Thiophenol)	Benzenethiol		phenyl sulfide	Industrial intermediate/larvicide	125	5	0.04	5	0.04	5	1	0.2	4.15	4.4	4.3	0.027	3	0.29	-1.4	4.6	0.21	4.1	4.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.83427408902647	5.63149379674527	2.521	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46	46.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.64	0.777	1.57	2.98	3.01	2.34	5.38	0.282	79	90.7	5.25	24.2	9.26	5.04	5.32	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.66259877567077	5.60038881781977	-100	-100	-100	-100	-100
C108419336	 108419-33-6	Acetic acid, C8-10-branched alkyl esters, C9-rich	Acetic acid, C8-10-branched alkyl esters, C9-rich		carboxylate	Solvent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.75147464861481	NA	3.104	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.14	0.255	5.76	1.81	1.43	4.26	2.58	0.358	4.83	3.95	0.745	2.42	7.31	3.11	5.98	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1085127	 1085-12-7	Heptylparaben (n-heptyl 4-hydroxybenzoate)	Heptylparaben		paraben	Microbicide	125	27	0.22	6	0.048	5	3	0.6	4.26	5.8	4.9	0.7	4.4	0.29	0.2	4.8	1.6	4.3	4.6	0.364	0.0216	0.0185	0	0	0	0	0.00121	0	0	0.0185	0	0	0	0.000498	0	0.0456	0	0	0	0	0.00145	0	0.00119	0	0	0.15	0.0216	0.0185	0	0	1.5e-05	0	0.00121	0	0	0.0185	0	0	0	0.000498	0	0.0456	6.41e-05	0	0	0	0.00145	0	0.00119	0	0	0	0	0	53.7	0	13.8925992422881	2.76992107142708	3.196	2	2	-2.09	0	0	-10000	0	0	-10000	0	0	-10000	15	7	0.364	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	1e+06	3.22	1e+06	13.2	11.7	7.31	10.1	3.87	5.83	3.4	3.31	7.79	14.9	38.7	9.98	1.49	55.2	1e+06	NA	79.7	NA	109	164	183	283	98.3	84.6	53.6	52	50.9	90.8	22.4	155	109	64.5	5.27	NA	50	NA	100	100	100	100	100	100	10	100	200	200	76.7	41.2	6.25	76.7	92	-100	3.00050663163024	-100	2.04106274646566	2.22015142925674	2.91844350708593	2.43847226345572	3.86265548135345	3.25430723206831	4.05488480964609	4.09471350580963	3.04223677457488	1.34683751624925	0.997406568333453	3.00946950346042	4.79749053523823	0.47017756677819	-100
C109024	 109-02-4	4-Methylmorpholine	4-Methylmorpholine		morpholine	Industrial precursor	125	5	0.04	5	0.04	5	0	0	3.92	5.9	5.6	0.42	3	0.29	-0.5	9.8	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.129	0	0	0	0	0	0	0	0	0	0	7.38e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.129	0	0	0	0	0	0	0	0	0	0	1.16941581051825e-11	10.7840738482353	-0.33	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.12	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.47	0.32	2.23	0.644	6.81	14.2	0.0276	0.284	29.8	0.465	1.1	1.55	8.55	3.93	3.95	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	10.7840738482353	-100	-100	-100	-100	-100	-100
C109433	 109-43-3	Dibutyl decanedioate (Dibutyl sebacate)	Dibutyl decanedioate		carboxylate di	Plasticizer	632	4	0.0063	4	0.0063	23	0	0	4.81	5.8	5.4	0.42	3	0.29	-0.27	9.7	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.91	0	0	0	3.3	1.49680128490107	NA	5.041	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.751	2	0.974	16.6	4.16	9.42	0.259	0.163	6.4	2.72	0.977	4.98	22.2	10.3	6.56	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C109466	 109-46-6	N,N'-Dibutylthiourea	N,N'-Dibutylthiourea		thiourea	Accelerator	125	6	0.048	6	0.048	5	1	0.2	4.29	5.7	4.9	0.85	3	0.29	0.097	9.4	1.4	4.3	4.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.207	0	0	0	0	0	0	0	0	0	0	6.09e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0798	0	0	0	0	0	0	0	0	0	0	1.55624642252225e-09	10.4133050372364	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.55	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.655	0.738	4.78	1.46	0.623	21.6	0.965	0.385	26.2	11.5	1.4	4.69	15.5	7.72	4.66	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	10.4133050372364	-100	-100	-100	-100	-100	-100
C109524	 109-52-4	Pentanoic acid	Valeric acid		carboxylic acid	Industrial reactant/Natural product	125	3	0.024	3	0.024	5	0	0	4.56	4.7	4.7	0.1	3	0.29	-0.23	5.9	0.17	NA	NA	0.00317	0	0	0	0	0	0	0.000103	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.226	0	0	0.00317	0	0	0	0	0	2.86e-06	0.000103	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.226	0	0	0	0	0	11.6	0	1.40172721780918	6.18988937716015	1.389	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00317	0	0	0	0	0	1	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.6	27.5	1e+06	1e+06	NA	NA	NA	3.57	6.04	3.9	7.81	3.21	3.36	3.97	3.2	0.276	1.07	4.33	56.3	34.9	2.51	7.1	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	38.3	92.8	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.9978891567188	5.38188959760151	-100	-100
C109557	 109-55-7	3-(Dimethylamino)propylamine (1,3-Propanediamine, N,N-dimethyl-)	3-(Dimethylamino)propylamine		amine pri sec	Industrial reactant	125	1	0.008	1	0.008	5	0	0	4.73	4.7	4.7	0	3	0.29	NA	5.9	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.23328466527864e-10	NA	-0.458	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.604	0.0307	6.01	1.83	4.02	0.707	0.31	0.167	16.6	9.69	0.599	10.8	15.1	8.65	5.07	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C109773	 109-77-3	Malonic dinitrile	Propanedinitrile		nitrile	Industrial reactant	125	8	0.064	8	0.064	5	0	0	4.05	4.8	4.3	0.27	3	0.29	0.28	6	0.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.40464956305208e-10	NA	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.45	0.899	5.6	0.574	7.53	0.911	0.0842	0.0227	5.69	2.75	1.24	17.4	7.54	8.23	8.84	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C109864	 109-86-4	2-Methoxyethanol (Ethylene glycol monomethyl ether) (EGMME) (Methyl cellosolve)	2-Methoxyethanol		alcohol pri ether	Solvent	736	7	0.0095	7	0.0095	24	0	0	4.6	6.1	5.4	0.28	3	0.29	0.027	10	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.385736036026834	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.972	0.805	11.1	0.997	2.32	1.24	3.38	0.39	3.68	12.4	3.4	5.82	42.1	3.05	7.95	NA	NA	NA	100	100	100	100	100	100	100	100	80	80	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1095905	 1095-90-5	Methadone hydrochloride (6-Dimethylamino-4,4-diphenyl-3-heptanone.HCl)	Methadone hydrochloride	OPRM1	phenyl-phenyl [C] ketone amine	Pharmaceutical	632	41	0.065	13	0.021	23	3	0.13	3.82	8.1	5.2	0.5	4.7	0.29	1.2	12	4.3	3.8	5.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0727	0	0	0	0	0	0	0	0	0	0	7.03e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00969	0	0	0	0	0	0	0	0	0	0	6.71732135011833	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.46	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.359	0.195	8.84	3.9	0.0352	1.06	1.02	0.573	18.5	7.06	2.95	3.97	3.38	3.46	24.8	NA	NA	NA	100	100	100	100	100	100	100	100	145	145	69.9	83.9	72.5	69.9	83.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110054	 110-05-4	t-BuOOH; Peroxide, bis(1,1-dimethylethyl); tert-butyl peroxide; Luperox DI	Di-tert-butyl peroxide		peroxide	Industrial reactant	632	5	0.0079	5	0.0079	23	0	0	4.1	6.4	5.7	0.73	3	0.29	-0.82	12	2.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.782093656949939	NA	2.755	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.819	0.374	1.18	1.7	1.16	0.741	1.61	0.201	6.37	1.06	2.89	2.02	9.95	5.34	6.2	NA	NA	NA	100	100	100	100	100	100	100	100	105	105	40.2	48.3	52.5	40.2	48.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110123	 110-12-3	5-Methyl-2-hexanone (Methyl isoamyl ketone)	5-Methyl-2-hexanone		ketone	Solvent	125	4	0.032	4	0.032	5	0	0	4.2	6.1	4.4	0.32	3	0.29	1	10	1.9	NA	NA	0	0	0	0.000249	0	0	0	0	0	0	0	0	0	0.122	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000249	0	0	0	0	0	0	0	0	0	0.122	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.25704934509439	5.47358377453827	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.000249	0.000249	0	1	0	0	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	23.7	1e+06	1e+06	1e+06	54	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	11.6	25.3	1.49	8.34	2.38	74	0.224	0.0244	4.8	3	0.586	5.85	18	13.1	2.71	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	6.08488942796859	-100	-100	-100	4.86227812110794	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110156	 110-15-6	Butanedioic acid (Succinic acid)	Butanedioic acid		carboxylic acid di	Industrial reactant/Natural product	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.829085229397265	NA	-0.575	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.11	2.05	3.45	0.682	3.95	1.72	0.229	0.224	11.1	2.22	3.51	4.78	14.2	4.87	5.53	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110167	 110-16-7	Maleic acid ((2Z)-2-Butenedioic acid) (cis-Butenedioic acid)	Maleic acid		carboxylic acid di	Industrial reactant	125	1	0.008	1	0.008	5	0	0	8.88	8.9	8.9	0	3	0.29	NA	20	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.6291186668968	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.74	1	2.79	2.84	1.13	1.58	1.71	0.179	9.12	1.6	3.87	22.1	16.5	6.37	7.63	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110178	 110-17-8	Fumaric acid ((2E)-2-Butenedioic acid) (trans-Butenedioic acid)	Fumaric acid		carboxylic acid di	Industrial reactant/Natural product	125	2	0.016	2	0.016	5	0	0	4.32	4.6	4.5	0.2	3	0.29	-1e-14	5.4	0.27	NA	NA	0.00506	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0234	0	0	0.167	0	0	0.00506	0	0	0	0	7.19e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0234	0	0	0.167	0	0	0	0	0	0	0	1.61840702748096	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00506	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.21	1e+06	48.2	26.1	1e+06	1e+06	1e+06	NA	NA	NA	8.4	2.11	1.99	0.576	12	0.295	0.206	0.0995	18.6	3.07	23.4	44.8	11.2	7.42	5.08	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	80.2	96.3	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.58422232472381	6.4949333930642	-100	-100	-100
C110258	 110-25-8	Oleyl sarcosine	Oleyl sarcosine		carboxylic acid amide ene	Lubricant/corrosion inhibitor	125	15	0.12	4	0.032	5	2	0.4	4.16	5.5	4.7	0.51	4.3	0.29	0.28	4.2	1.4	4.3	4.4	0	0.0121	0.00512	0	0	0	0	0	0	0	0.00512	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0867	0	0	0	0.00169	0	0	0	0	0	0	0	0.00169	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0295	0	0	0	0	0	0	0.0638750189460652	1.26802691257028	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.0121	0.0121	1	0	0	0	1	0	1	11 BAI low Z	1	0	1e+06	24.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	54.6	1e+06	1e+06	18.1	1e+06	NA	95.1	NA	1.87	1.44	25	5.26	13.9	6.16	22.9	5.33	6.75	11.9	19.7	1.56	2.79	64.3	12.5	NA	50	NA	100	100	100	100	100	100	100	100	7.41	7.41	76.7	92	25	76.7	92	-100	0.373153798824341	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.895853740795583	-100	-100	2.53507319809092	-100
C110269	 110-26-9	N,N'-Methylenebisacrylamide	N,N'-Methylenebisacrylamide		acrylamide	Industrial intermediate/larvicide	632	6	0.0095	6	0.0095	23	0	0	4.04	5.7	5.1	0.76	3	0.29	-0.35	9.4	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.97739138425191e-13	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.07	0.399	3.55	1.48	1.06	2.82	0.149	0.251	2.66	1.94	2.56	26.1	8.79	1.43	2.14	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110270	 110-27-0	Tetradecanoic acid, 1-methylethyl ester	Isopropyl tetradecanoic acid		carboxylate	Surfactant	125	2	0.016	2	0.016	5	0	0	4.82	5.4	5.1	0.43	3	0.29	4.6e-15	8.2	0.58	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.124	0	0	0	0	0	0	0	0	2.94e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.124	0	0	0	0	0	0	0	1.94939496197459	7.2975869638346	5.676	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	15.2	1e+06	1e+06	1e+06	NA	NA	NA	0.534	0.826	0.605	1	0.48	0.714	0.853	0.0504	7.71	5.34	3.73	40	13.9	2.18	7.84	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.2975869638346	-100	-100	-100
C110338	 110-33-8	Hexanedioic acid, dihexyl ester	Dihexyl hexanedioate		carboxylate di	Plasticizer/Industrial reactant/	125	1	0.008	1	0.008	5	0	0	4.01	4	4	0	3	0.29	NA	3.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00189	0	0	0	0	0	0	0	0	0	3.74e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00189	0	0	0	0	0	0	0	0	0	0.749528379306999	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	59.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.442	0.454	2.68	0.698	0.667	1.86	0.321	0.29	10.4	20.1	2.17	2.68	2.86	10.3	5.93	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110429	 110-42-9	Methyl decanoate	Methyl decanoate		carboxylate	Natural product/pesticide/industrial reactant	125	3	0.024	3	0.024	5	0	0	4.11	4.7	4.2	0.084	3	0.29	0.68	5.9	0.61	NA	NA	0	0	0	0	0	0	0	0.0483	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0483	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.8	0	1.83390628070585	5.92303604901246	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0483	0.0483	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	19.1	1e+06	1e+06	NA	NA	NA	1.2	3.75	0.616	1.48	1.34	3.05	0.262	0.374	6.47	11.4	3.86	4.4	26.2	8.92	6.53	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.92303604901246	-100	-100
C110430	 110-43-0	2-Heptanone	2-Heptanone		ketone	Solvent	125	0	0	0	0	5	1	0.2	NA	NA	NA	NA	3	0.29	NA	NA	NA	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.66198012792937	NA	1.573	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.35	0.643	1.78	1.6	3.16	4.56	0.859	0.446	6.98	2.35	0.617	9.59	21.1	3.31	6.31	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110441	 110-44-1	Sorbic acid (2,4-Hexadienoic acid, (2E,4E)-)	Sorbic acid		carboxylic acid ene	Fungicide/antimicrobial	632	14	0.022	14	0.022	23	1	0.043	3.8	6	5	1.4	3	0.29	-0.21	10	2.2	6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.02906960011484	NA	1.346	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.12	0.845	2	3.84	2.04	3.54	0.28	0.0909	3.51	1.07	0.285	14.3	12	5.63	6.97	NA	NA	NA	100	100	100	100	100	100	100	100	74.3	223	38.3	46	112	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110623	 110-62-3	Pentanal (n-Pentanal) (Valeraldehyde)	Pentanal		aldehyde	Flavor agent/plastics	632	5	0.0079	5	0.0079	23	0	0	4.06	4.6	4.4	0.28	3	0.29	-0.082	5.4	0.54	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.471447090675794	4.97403832954102	0.803	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	66.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.419	0.139	0.408	3.15	0.0865	1.48	0.434	0.13	39.4	12.8	1.93	3.23	4.32	5.77	6.14	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.97403832954102	-100	-100	-100	-100	-100	-100
C110634	 110-63-4	1,4-Butanediol	1,4-Butanediol		alcohol-2	Solvent/industrial imtermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.51245748441545	NA	-0.277	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.797	0.5	5.01	1.3	1.12	0.739	0.0709	0.209	1.8	1.02	0.507	10.2	20.2	10.1	8.04	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110656	 110-65-6	2-Butyne-1,4-diol	2-Butyne-1,4-diol		alcohol-2 yne	Industrial reactant/Solvent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.53969848307618	NA	-0.31	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.35	1.13	6.16	2.79	3.07	3.19	0.517	0.333	0.733	7.56	0.586	5.77	9.8	3.42	8.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110690	 110-69-0	Butyraldoxime	Butanal oxime		oxime	antiskinning agent (paints, dyes)	125	3	0.024	3	0.024	5	0	0	4.23	5.2	4.5	0.35	3	0.29	0.56	7.7	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.132	0	0	0	0	0	0	0	0	0	4.4e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.132	0	0	0	0	0	0	0	0	0	0.00572127777051832	5.227991048238	-0.215	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.4	0.54	3.14	0.396	1.58	2.72	0.0544	0.0468	16.1	46.9	1.35	0.995	1.01	3.07	10.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.227991048238	-100	-100	-100	-100	-100
C110736	 110-73-6	2-(Ethylamino)ethanol (N-Ethyl ethanolamine)	2-(Ethylamino)ethanol		alcohol pri amine sec	UNK; inert /excipient	125	1	0.008	1	0.008	5	0	0	4.55	4.6	4.6	0	3	0.29	NA	5.3	0	NA	NA	0	0	0	0	0	0	0	0.00643	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00643	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.78	0	0.000419856347801822	5.34984584481526	-0.331	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.00643	0.00643	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.1	1e+06	1e+06	NA	NA	NA	0.531	1.13	1.46	0.901	3.21	1.35	0.126	0.28	10.9	3.48	0.68	34	40.7	5.46	6.35	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.34984584481526	-100	-100
C110805	 110-80-5	2-Ethoxyethanol (Ethylene glycol monoethyl ether) (EGMEE)	2-Ethoxyethanol		alcohol pri ether	Solvent	632	2	0.0032	2	0.0032	23	0	0	4.88	5.8	5.4	0.71	3	0.29	0	9.7	0.95	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.519055287372959	NA	-0.318	0	0	-10000	2	2	-3.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.42	0.783	8.16	0.579	0.236	0.0343	0.494	0.16	4.22	0.892	2.89	3.42	4.55	7.38	6.54	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110850	 110-85-0	Piperazine	Piperazine	GABRA1	amine cyclo	Insecticide	632	3	0.0047	3	0.0047	23	0	0	4.67	5.5	5.1	0.54	3	0.29	-0.15	8.5	0.83	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.05272324450514e-12	NA	-0.956	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.34	0.3	9.51	1.61	1.63	0.295	2.67	0.577	4.11	1.44	3.52	2.81	28.9	3.29	23.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110872	 110-87-2	3,4-Dihydro-2H-pyran	3,4-Dihydro-2H-pyran		ether cyclo	UNK; inert /excipient	125	2	0.016	2	0.016	5	0	0	4.26	6.6	5.4	1.8	3	0.29	-1.1e-15	12	2.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.15819281530078	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.214	0.217	3.68	1.78	0.848	1.6	0.156	0.395	19.5	7.48	3.13	14	-26.6	6.36	4.25	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110918	 110-91-8	Morpholine	Morpholine		morpholine	Solvent	125	1	0.008	1	0.008	5	0	0	4.46	4.5	4.5	0	3	0.29	NA	5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.14	0	0	0	0	0	0	0	4.22442933275053e-12	6.05932219398481	-0.859	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	35	1e+06	1e+06	1e+06	NA	NA	NA	1.04	1.23	4.99	1.42	2.39	0.639	0.121	0.176	10	2.91	0.475	46.1	22.3	6	10	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	97	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.05932219398481	-100	-100	-100
C110974	 110-97-4	2-Propanol, 1,1'-iminobis-	Diisopropanolamine		alcohol-2 amine	Industrial intermediate	125	7	0.056	7	0.056	5	0	0	4.16	5	4.7	0.24	3	0.29	-0.28	7	0.89	NA	NA	0.118	0.0159	0	0.000428	0	0	0	0.0284	0	0	0	0	0	0.000518	0	0.0028	0	0.00135	0	0.00225	0	0	0	0	0	0	0.118	0.0159	0	0.000428	0	0	0	0.0284	0	0	0	0	0	0.000518	0	0.0028	0	0.00135	0	0.00225	0	0	0	0	0	0	29.9	0	0	42.2	24.1	0.00292696508589325	5.95403969840587	-0.4	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	3	0.118	0	0	1	1	0	0	1	0	23 ER Agonist	0	0	1e+06	1e+06	1e+06	1e+06	26.4	1e+06	20.4	1e+06	21.3	68.8	30.8	1e+06	1e+06	1e+06	1e+06	8.94	1e+06	1e+06	NA	NA	NA	0.384	50.1	6.45	80.8	9.9	59.3	49.9	99.4	2.02	0.624	0.504	4.43	101	5.63	17.6	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	5.92471356456831	-100	6.30749600516596	-100	6.24340103405429	4.50266997773038	5.69585587815817	-100	-100	-100	-100	7.0501017307581	-100	-100
C110235477	 110235-47-7	Mepanipyrim	Mepanipyrim		phenyl-diazine [N]	Fungicide	632	25	0.04	3	0.0047	23	4	0.17	3.72	6.2	4.6	0.52	4.5	0.29	1.3	6.1	2.5	3.7	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0206563287395805	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.64	0.223	0.911	1.51	7.42	1.38	0.363	0.159	7.93	3.89	0.745	30.9	16.3	8.63	8.64	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.6	91.9	100	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C110488705	 110488-70-5	Dimethomorph (Morpholine, 3-(3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl)-)	Dimethomorph		phenyl-phenyl [C] alkoxy halide morpholine	Fungicide	737	52	0.071	2	0.0027	24	4	0.17	4.39	7.4	4.9	0.4	4.9	0.29	2.5	8.8	3.1	4	5.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.167	0	0	0	0	0	0	0	0	0	0	3.94e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0096	0	0	0	0	0	0	0	0	0	0	5.56664499054299	-5	4.186	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.12	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.17	0.438	4.74	1.4	2.08	0.83	1.05	0.192	20.5	5.9	1.95	7.85	6.36	1.63	4.99	NA	NA	NA	100	100	100	100	100	100	100	100	100	33	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C11099073	 11099-07-3	1-Stearoyl-rac-glycerol (Glyceryl stearates) (Octadecanoic acid, ester with 1,2,3-propanetriol)	Glyceryl stearates		alcohol-2 carboxylate	Emulsifier	125	1	0.008	1	0.008	5	0	0	5.12	5.1	5.1	0	3	0.29	NA	7.2	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.08631697699334	NA	5.009	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.13	0.569	2.19	0.307	1.98	4.59	0.344	0.692	3.46	5.83	1.45	5.86	7.97	8.73	12.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111115	 111-11-5	Methyl octanoate	Methyl octanoate		carboxylate	Industrial intermediate/ Flavor ingredient	632	0	0	0	0	23	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.82631990140293	NA	2.445	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.105	0.399	11.3	3.28	1.46	1.32	0.722	0.741	14.5	2.24	0.797	4.95	2.82	4.85	5.03	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111148	 111-14-8	n-Heptanoic acid	Heptanoic acid		carboxylic acid	Lubricant/Flavor ingredient/ natural product	632	0	0	0	0	23	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.03540997104698	NA	2.488	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.929	0.55	0.747	2.05	1.35	0.799	0.0752	0.136	9.12	0.526	1.18	16.5	2.28	7.53	6.01	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111159	 111-15-9	2-Ethoxyethyl acetate (Ethylene glycol monoethyl ether acetate) (2-Ethoxyethanol, Acetate)	2-Ethoxyethyl acetate		carboxylate ether	Solvent	632	3	0.0047	3	0.0047	23	0	0	4.31	5.1	4.5	0.22	3	0.29	0.62	7.3	0.82	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0125163075363658	8.32070491456409	0.676	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	7.41	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.05	0.247	8.24	2.06	2.41	0.394	0.791	0.176	24.8	2.22	0.563	6.69	25.9	1.14	1.16	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.32070491456409	-100	-100	-100	-100	-100	-100
C111206	 111-20-6	Decanedioic acid (Sebacic acid)	Decanedioic acid		carboxylic acid di	Industrial reactant	125	1	0.008	1	0.008	5	0	0	7.73	7.7	7.7	0	3	0.29	NA	16	0	NA	NA	0	0	0	0	0	0	0	0.611	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.611	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	22.4	0	3.80578380862361	16.2099619512205	1.942	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.611	0.611	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0187	1e+06	1e+06	NA	NA	NA	0.492	1.48	6.59	1.89	2.89	0.17	0.303	0.32	6.39	1	2.09	10.8	38	2.77	9.98	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	16.2099619512205	-100	-100
C111217	 111-21-7	Triethylene glycol diacetate (Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-, diacetate)	Triethylene glycol diacetate		carboxylate alkoxy	Plastics	632	1	0.0016	1	0.0016	23	0	0	4.59	4.6	4.6	0	3	0.29	NA	5.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0149808033545074	-5	0.552	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.624	0.0697	2.79	1.7	2.96	0.64	0.424	0.254	20	6.29	2.65	2.58	42.7	3.56	6.84	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111273	 111-27-3	1-Hexanol (hexyl alcohol)	1-Hexanol		alcohol pri	Industrial reactant/Flavor ingredient	125	1	0.008	1	0.008	5	0	0	5.36	5.4	5.4	0	3	0.29	NA	8.1	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.51766862037912	NA	2.029	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.9	1.74	4.33	2.84	1.09	1.4	0.0518	0.378	2.9	1.47	1.51	23.5	9.27	4.52	7.66	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111308	 111-30-8	Glutaraldehyde (Glutaric dialdehyde) (Pentanedial)	Glutaraldehyde		aldehyde di	Industrial intermediate/biocode	582	51	0.088	3	0.0052	19	8	0.42	4.24	6.5	4.6	0.051	4.6	0.29	3.1	6.6	2.3	4.5	4.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.07	0	0	0	2.69	0.316299663575768	-0.437436371103497	-0.559	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	51.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.93	8.51	2.62	31.5	0.443	7.62	0.195	0.461	11.2	3.52	2.88	8.85	3.51	6.22	4.21	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	20.6	-100	-100	-100	-100	-100	-100	-0.437436371103497	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111400	 111-40-0	Diethylenetriamine (1,2-Ethanediamine, N-(2-aminoethyl)-)	Diethylenetriamine		amine pri sec	Solvent	125	4	0.032	4	0.032	5	0	0	4.61	6.3	5.2	0.71	3	0.29	0.41	11	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.104	0	0	0	0	0	0	0	0	0	0	0	1.55e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.104	0	0	0	0	0	0	0	0	0	0	0	0	8.25512527743726e-13	6.73459923686606	-2.274	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	15.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.37	0.587	3.32	0.602	1.33	3.41	52.8	0.188	8.27	3.37	5.5	15.1	4.42	3.81	32.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.73459923686606	-100	-100	-100	-100	-100	-100	-100	-100
C111422	 111-42-2	Diethanolamine (Ethanol, 2,2'-iminobis-) (2,2'-Iminobisethanol) (2-(2-Hydroxy-ethylamino)-ethanol)	Diethanolamine		alcohol-2 amine	Surfactant	632	3	0.0047	3	0.0047	23	0	0	4.88	5.6	5	0.24	3	0.29	0.56	8.9	0.72	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0.275	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.275	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.41617959151326e-05	7.50435361088635	-1.182	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	9.11	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.148	106	0.899	1.97	4.33	1.71	0.395	0.532	7.26	2.81	2	12.4	11.2	3.25	8.04	NA	NA	NA	100	30	100	100	100	100	100	100	238	238	76.7	92	119	76.7	92	-100	-100	-100	-100	7.50435361088635	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111444	 111-44-4	BCEE; Ethane, 1,1'-oxybis[2-chloro-	Bis(2-chloroethyl) ether		ether halide	Solvent/fumigant	632	1	0.0016	1	0.0016	23	0	0	4.95	5	5	0	3	0.29	NA	6.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0193177656919481	NA	2.445	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.822	1.12	6.11	2.34	3.59	1.29	2.93	0.837	11.1	3.71	1.61	3.23	9.5	6.95	5.13	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111466	 111-46-6	Diethylene glycol (Ethanol, 2,2'-oxybis-) (2-Hydroxyethyl ether)	Diethylene glycol		alcohol-2 alkoxy	Solvent/Industrial reactant	632	2	0.0032	2	0.0032	23	0	0	4.54	5.3	4.9	0.58	3	0.29	0	7.9	0.78	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.519920574943097	NA	-0.587	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.91	0.938	2.41	0.914	2.05	1.18	0.126	0.0434	10.7	6.77	1.5	0.713	6.95	5.69	7.48	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111499	 111-49-9	1-Azacycloheptane  (Hexamethyleneimine) (1H-Azepine, hexahydro-)	Hexamethyleneimine		amine cyclo	Industrial reactant	125	1	0.008	1	0.008	5	0	0	4.59	4.6	4.6	0	3	0.29	NA	5.4	0	NA	NA	0	0	0	0	0	0	0	0.0139	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0139	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.4	0	5.61008767084629e-08	5.49399084680048	0.79	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0139	0.0139	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.5	1e+06	1e+06	NA	NA	NA	0.424	1.11	0.522	0.881	3.14	0.425	0.172	0.275	6.15	2.39	2.2	15.2	43.4	1.16	8.5	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	22.2	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.49399084680048	-100	-100
C111557	 111-55-7	1,2-Ethanediol, diacetate	1,2-Ethanediol diacetate		carboxylate alkoxy	Solvent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0101465772364625	NA	0.202	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.14	1.04	3.65	1.2	1.64	0.557	0.271	0.141	4.95	4.25	1.37	3.36	5.76	5.09	11	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.5	91.8	100	76.5	91.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111626	 111-62-6	Ethyl oleate	Ethyl oleate		carboxylate ene	Solvent/food additive/natural product	125	3	0.024	3	0.024	5	0	0	4.17	4.5	4.2	0.051	3	0.29	0.68	5.2	0.35	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.85000237262926	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.29	0.798	3.57	5.19	1.63	0.677	0.218	1.22	17.1	10.4	4.58	0.851	3.6	13.7	2.72	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111693	 111-69-3	Hexanedinitrile (Adiponitrile) (1,4-Dicyanobutane)	Hexanedinitrile		nitrile	Industrial reactant	632	2	0.0032	2	0.0032	23	0	0	4.3	4.5	4.4	0.15	3	0.29	0	5.1	0.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00618563029117312	NA	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.84	0.118	1.8	2.92	2.01	1.15	0.345	0.179	12.6	1.36	1.64	7.52	20.6	3.1	6.49	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111706	 111-70-6	1-Heptanol	1-Heptanol		alcohol pri	Industrial intermediate/Solvent	125	4	0.032	4	0.032	5	0	0	3.96	4.4	4.2	0.25	3	0.29	-0.00041	4.8	0.45	NA	NA	0	0	0	0	0	0.0581	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0423	0	0	0	0	0	0	0	0	0	0.0581	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0423	0	0	0	0	0	0	0	0	0	3.3853297625755	5.07998440091719	2.617	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0581	0.0581	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	48.7	29.5	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.49	0.489	2.32	2.9	2.04	0.617	0.521	0.195	65.1	70.7	0.345	8.03	18.8	4.78	11.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.70020615801792	5.45976264381645	-100	-100	-100	-100	-100
C111717	 111-71-7	Heptanal (n-Heptanal) (heptaldehyde)	Heptanal		aldehyde	Fragrance/Chemical reactant	125	5	0.04	5	0.04	5	0	0	4.06	5.9	4.6	0.76	3	0.29	0.53	9.8	1.8	NA	NA	0.0166	0	0	0	0	0	0	0.0654	0	0	0	0	0	0	0	0	0	0	0	0	0.017	0	0	0	0	0	0.0166	0	0	0	0	2.44e-06	0	0.0654	0	0	0	0	0	0	0	0	0	0	0	0	0.017	0	0	0	0	0	9.44	0	0	27.2	12.2	1.58528883307097	6.97899460336719	1.78	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0654	0.0488	0	0	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	17.7	1e+06	1e+06	1e+06	6.45	1e+06	1e+06	NA	NA	NA	1.22	7.5	5.69	22.1	0.71	21.2	0.247	0.243	32.3	16.3	0.599	2.09	81.5	6.35	11.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.42321987020241	-100	-100	-100	7.53476933653197	-100	-100
C111762	 111-76-2	2-Butoxyethanol (ethylene glycol monobutyl ether) (EGBE)	2-Butoxyethanol		alcohol pri ether	Solvent	632	8	0.013	8	0.013	23	1	0.043	5.35	5.4	5.4	0	3	0.29	NA	8	0	5.4	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.831746914601753	NA	1.414	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.01	0.813	6.19	0.476	2.56	1.58	0.822	0.106	0.826	16.2	1.96	4.72	28.2	5.46	10.9	NA	NA	NA	100	100	100	100	100	100	100	100	222	222	76.7	92	111	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111773	 111-77-3	Diethylene glycol monomethyl ether (Ethanol, 2-(2-methoxyethoxy)-)	Diethylene glycol monomethyl ether		alcohol pri alkoxy	Solvent	632	6	0.0095	6	0.0095	23	0	0	4.68	5.8	5.1	0.52	3	0.29	0.3	9.7	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.467182132644291	NA	0.124	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.53	1.42	5.71	1.32	3.72	1.34	0.194	0.112	0.831	1.36	0.572	2.95	7.68	1.2	1.45	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111820	 111-82-0	Methyl dodecanoate (Methyl laurate)	Methyl dodecanoate		carboxylate	Flavor ingredient/industrial intermediate	632	5	0.0079	0	0	23	4	0.17	4.14	5.3	4.2	0.16	4.6	0.29	0.68	2.3	1.1	4.5	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.83390628070585	-0.10185050454088	4.019	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	56.5	1e+06	1e+06	1e+06	NA	NA	NA	0.989	0.37	2.34	0.847	2.14	1.86	0.326	0.258	7.65	2.69	1.68	36.2	9.78	7.54	3.65	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.10185050454088	-100	-100	-100
C111842	 111-84-2	Nonane	Nonane		alkane	Solvent	125	2	0.016	2	0.016	5	0	0	4.31	4.7	4.5	0.28	3	0.29	0	5.8	0.38	NA	NA	0.00303	0	0	0	0	0	0	0.0647	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0214	0	0	0	0	0.00303	0	0	0	0	8.91e-05	0	0.0647	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0214	0	0	0	0	0	0	0	12.7	0	2.33709995187865	-5	5.576	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0647	0.06167	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	61.7	1e+06	1e+06	20.4	1e+06	1e+06	NA	NA	NA	1.31	0.603	6.02	2.12	4.58	1.52	0.651	0.0728	9.13	21.5	2.76	4.73	27	3.05	10.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.82527785084314	-100	-100
C111875	 111-87-5	1-Octanol	1-Octanol		alcohol pri	Fragrance ingredient/Solvent	632	4	0.0063	4	0.0063	23	0	0	4.86	5.4	5.1	0.38	3	0.29	0.011	8.3	0.56	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.94440532726627	NA	2.997	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.362	0.264	10.3	8.39	0.871	0.913	0.647	0.429	13.5	0.858	1.72	7.58	7.36	4.14	8.96	NA	NA	NA	100	100	100	100	100	100	100	100	2.56	207	79.4	95.2	104	79.4	95.2	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111900	 111-90-0	2-(2-ethoxyethoxy)ethanol (Diethylene glycol monoethyl ether)	2-(2-Ethoxyethoxy)ethanol		alcohol pri alkoxy	Solvent	632	1	0.0016	1	0.0016	23	0	0	4.4	4.4	4.4	0	3	0.29	NA	4.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.550476369360017	NA	0.525	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.47	0.488	13.4	1.11	0.565	1.77	0.333	0.223	1.34	2.63	1.47	4.56	20.1	3.88	2.01	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111966	 111-96-6	Bis(2-methoxyethyl) ether (Diethylene glycol dimethyl ether) (Ethane, 1,1'-oxybis[2-methoxy-)	Bis(2-methoxyethyl) ether		alkoxy	Solvent/Industrial intermediate	632	4	0.0063	4	0.0063	23	0	0	4.52	5.8	5.2	0.52	3	0.29	-0.19	9.7	1.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0410364279738815	NA	0.206	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.4	0.578	3.83	0.943	1.4	2.94	2.2	0.024	5.79	1.55	1.98	2.81	29	2.88	5.35	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1111780	 1111-78-0	Carbamic acid, monoammonium salt	Ammonium carbamate		carbamate	Fertilizers/chemical reactant	582	3	0.0052	3	0.0052	19	0	0	5.23	6.2	6.2	0.027	3	0.29	-0.71	11	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.29125722616215e-15	NA	-1.052	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.0556	1.31	3.95	1.04	0.319	0.529	0.281	0.0603	2.96	1.34	3.31	1.44	16.1	8.85	5.79	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1112396	 1112-39-6	Dimethoxydimethylsilane	Dimethoxydimethylsilane		silicate	Industrial reactant	125	2	0.016	2	0.016	5	0	0	4.49	4.6	4.6	0.11	3	0.29	-1.7e-14	5.6	0.15	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0998	0	0	0	0	0	0	0	0	0	0	5.97e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0998	0	0	0	0	0	0	0	0	0	0	0.000625328802998101	-5	1.232	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.97	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.14	0.793	1.43	1.98	2.88	0.23	0.338	0.353	20.4	6.31	1.97	0.711	11.7	12.6	7.51	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1114712	 1114-71-2	Pebulate (Propyl N-ethyl-N-butylthiocarbamate)	Pebulate	cyp19a1 (?)	thiocarbamate	Herbicide	125	9	0.072	9	0.072	5	0	0	4.01	5.7	4.7	0.86	3	0.29	0.2	9.1	1.7	NA	NA	0	0	0.428	0	0	0	0	0	0	0.000493	0.028	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.428	0	0	0	0	0	0	0.000493	0.028	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.98052167614204e-09	6.48523827698344	3.392	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.428	0.428	1	0	0	1	0	0	0	13 Weak active or BAI other	0	0	6.08	3.03	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	79.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	94.9	99.3	NA	1.41	0.897	11.3	0.303	3.59	0.808	0.106	0.173	50.3	6.66	1.09	4.04	14.2	10.7	8.66	50	50	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	6.96955943367247	8.00352258268475	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.4826328145931	-100	-100	-100	-100	-100	-100
C1118463	 1118-46-3	Butyltin trichloride (Monobutyltin trichloride) (Stannane, butyltrichloro-)	Butyltin trichloride		organometallic	degradation product of dibutyltin and tributyltin/industrial intermediate	125	2	0.016	2	0.016	5	1	0.2	4.67	4.9	4.8	0.15	3	0.29	0	6.4	0.2	4.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0580898800434182	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.4	1.14	1.95	0.328	1.59	4.05	0.268	0.12	11.4	4.62	2.41	3.34	13.5	5.36	1.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1118929	 1118-92-9	N,N-Dimethyloctanamide	N,N-Dimethyloctanamide		amide	Emulsifier/Solvent	125	1	0.008	1	0.008	5	0	0	4.3	4.3	4.3	0	3	0.29	NA	4.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.020774782286348	NA	2.008	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.423	0.191	3.24	0.614	0.31	1.07	0.358	0.297	8.98	0.736	1.31	1.32	19.7	5.51	6.33	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111812589	 111812-58-9	Fenpyroximate (Z,E)	Fenpyroximate (Z,E)	Mitochondria	phenyl-pyrazole [O] benzoate	Insecticide	736	74	0.1	18	0.024	24	15	0.62	3.97	8.9	5.1	0.6	4.9	0.29	1.4	14	4.9	4.5	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.775	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.484	0	0	0	26.1	0	2.69122349170578	11.0128229761403	5.392	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	0	0	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0061	1e+06	0.0203	NA	NA	NA	1.49	0.642	12.3	1.58	4.12	-1.59	3.33	1.67	13.7	10.7	12.3	8.77	61.6	29.9	114	NA	NA	NA	100	100	100	100	100	100	100	100	0.68	18.9	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	11.3876006306801	-100	10.6380453216005
C1119400	 1119-40-0	Dimethyl glutarate (Pentanedioic acid, dimethyl ester) (DBE-5 dibasic ester)	Dimethyl glutarate		carboxylate di	Industrial reactant	632	4	0.0063	4	0.0063	23	0	0	5.35	5.8	5.7	0.23	3	0.29	-0.22	9.7	0.48	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.460615150278565	NA	0.755	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.87	0.381	5.99	0.472	0.932	1.34	0.504	0.13	8.97	3.56	0.813	1.4	13.9	5.27	5.55	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111988499	 111988-49-9	Thiacloprid ((Z)-[3-[(6-Chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]cyanamide) (YRC 2894)	Thiacloprid	CHRNA2	thiazole nitrole chloride	Insecticide	736	11	0.015	11	0.015	24	0	0	4.13	6.4	5.4	0.64	3	0.29	-0.4	12	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000455213458740363	NA	3.471	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.51	0.436	7.24	0.634	0.407	1.26	1.04	0.382	4.91	4.92	2.15	4.44	8.99	1.68	6.63	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C111991094	 111991-09-4	Nicosulfuron	Nicosulfuron	ALS	metsulfuron-like	Herbicide	129	3	0.023	3	0.023	5	0	0	3.98	5.4	4.1	0.13	3	0.29	0.7	8.2	1.4	NA	NA	0	0	0	0	0	0.00362	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0425	0	0	0	0	0	0	0	0	0	0	0.00362	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0425	0	0	0	0	0	0	0	0	0	0	0.0588810872040877	-5	1.072	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00362	0.00362	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	49.6	26.7	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.886	2.1	11.7	4.26	2.33	5.02	0.0781	0.559	54.3	19.6	0.88	5.1	7.92	1.63	5.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.69322783144661	-100	-100	-100	-100	-100	-100
C112005	 112-00-5	1-Dodecanaminium, N,N,N-trimethyl-, chloride (Dodecyl trimethyl ammonium chloride)	Dodecyltrimethylammonium chloride		quaternary ammonium salt	Bactericide	632	117	0.19	5	0.0079	23	20	0.87	3.94	7	4.7	0.16	4.7	0.29	2.1	7.8	3.1	4.1	5.8	0	0	0	0	0	0	0	0	0.249	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00499	0.00283	0	0	0	0	0	0	0	0.00731	0.0259	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00499	0.00283	0	0	0	41.8	0	0.00169040719560882	1.816789378457	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.249	0.249	0	0	0	0	0	1	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.54	12.4	18.5	NA	NA	NA	1.91	0.249	4.9	-0.188	0.338	-0.242	1.04	7.84	6.29	5.1	3.37	5	97.6	84.4	90.8	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	200	76.7	18.4	6.25	76.5	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.56519399554922	1.73956944299516	1.14560469682662
C112050	 112-05-0	Nonanoic acid (1-Octanecarboxylic acid)	Nonanoic acid		carboxylic acid	Natural product/Industrial reactant/bactericide	632	6	0.0095	6	0.0095	23	0	0	4.1	5.4	4.3	0.2	3	0.29	1.3	8	1.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00739	0	0	0	0	0	0	0	0	0	0	6.15e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00739	0	0	0	0	0	0	0	0	0	0	3.4996711818986	-5	2.641	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.57	0.412	5.09	1.26	1.06	1.46	0	0.275	19	16.1	2.3	2.94	14.3	5.27	4.98	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112072	 112-07-2	2-Butoxyethyl acetate (Ethanol, 2-butoxy-, acetate) (Ethylene glycol monobutyl ether acetate)	2-Butoxyethyl acetate		carboxylate ether	Solvent	125	2	0.016	2	0.016	5	0	0	4.43	4.8	4.6	0.25	3	0.29	0	6	0.33	NA	NA	0	0	0	0	0	0	0	0.0831	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0831	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.6	0	0.0989021352772155	6.05292309435645	1.648	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0831	0.0831	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	17.5	1e+06	1e+06	NA	NA	NA	0.447	1.47	1.19	2.53	0.686	0.958	1.03	1.73	3.43	0.286	2.79	10.1	27.8	3.41	6.29	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.05292309435645	-100	-100
C112129	 112-12-9	2-Undecanone (Methyl nonyl ketone)	2-Undecanone		ketone	Solvent/repellant	125	1	0.008	1	0.008	5	0	0	4.34	4.3	4.3	0	3	0.29	NA	4.6	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0.00975	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00975	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.38943091398013	5.09710466392062	3.245	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	46.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	88	9.58	17.1	5.52	1.45	2.29	0.39	8.47	7.82	16.1	2.97	3.99	15.9	5.53	5.33	NA	NA	NA	100	100	100	100	100	100	100	100	203	203	77.8	93.4	102	77.8	93.4	-100	-100	-100	5.09710466392062	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112141	 112-14-1	Octyl acetate	Octyl acetate		carboxylate	Flavor agent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.26242158309153	NA	3.043	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.96	3.96	2.59	2.72	0.88	2.7	0.148	0.401	1.8	2.43	2.2	19.2	15	5.8	9.44	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112185	 112-18-5	N,N-Dimethyldodecan-1-amine (Lauryldimethylamine)	N,N-Dimethyldodecan-1-amine		amine ter	Industrial imtermediate/emulsifier	125	10	0.08	10	0.08	5	1	0.2	4.29	5	4.4	0.13	3	0.29	1.3	6.7	0.66	4.4	4.4	0.000164	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000275	0.00145	0	0	0	0.0819	0	0	0	0	0	0	0	0	0	0	2.23e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0139	0	0	0	0	0	14.2	0	0	0	4.73	0.00273324044305955	5.33839516640124	4.366	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.000164	0	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	50.9	50.8	1e+06	1e+06	1e+06	19.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	13.8	3.49	16.4	35.6	58.5	11.7	4.88	0.371	30.9	0.921	0.547	2.44	21.1	1.87	11.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	4.95005148315017	4.95297112272368	-100	-100	-100	6.11216289332986	-100	-100	-100	-100	-100	-100
C112254	 112-25-4	2-(Hexyloxy)ethanol (Ethylene glycol monohexyl ether)	2-(Hexyloxy)ethanol		alcohol pri ether	Solvent/Industrial imtermediate	632	1	0.0016	1	0.0016	23	0	0	5.83	5.8	5.8	0	3	0.29	NA	9.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0528	0	0	0	0	0	0	0	0	0	0	4.99e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0528	0	0	0	0	0	0	0	0	0	0	1.67372989484349	-5	1.728	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.85	0.429	2.4	1.43	0.844	0.423	0.212	0.136	24.1	17.1	0.674	5.47	10.3	4.3	5.97	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112276	 112-27-6	Triethylene glycol (Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-)	Triethylene glycol		alcohol-2 alkoxy	Solvent/fragrance ingredient	632	4	0.0063	4	0.0063	23	0	0	4.88	6.7	5.4	0.71	3	0.29	0.46	13	1.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.519605794510807	NA	-0.371	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.907	2.83	8.93	6.23	6.65	2.95	0.275	0.395	0.545	1.82	2.19	9.24	9.28	6.94	2.55	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112301	 112-30-1	1-Decanol	Decanol		alcohol pri	Industrial reactant	632	10	0.016	10	0.016	23	1	0.043	3.83	5.7	4.2	0.47	3	0.29	1.2	9.4	1.9	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0286	0	0	0	0	0	0	0	0	0	0	3.67e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0286	0	0	0	0	0	0	0	0	0	0	3.94440532726627	-5	2.913	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	42.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	13.6	0.317	5.02	0.973	0.557	2.85	0.348	2.39	19.4	11.1	1.36	19	34.8	4.01	16.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112312	 112-31-2	Decanal	Decanal		aldehyde	Flavor ingredient/fragrance	125	6	0.048	6	0.048	5	0	0	3.82	6.1	4.2	0.29	3	0.29	1.5	11	2.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.1905767495941	NA	2.693	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.08	1.59	5.9	7.35	2.25	4.39	0.438	0.144	2.69	9.89	2.94	9.49	2.41	31.8	2.04	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112345	 112-34-5	Diethylene glycol monobutyl ether	2-(2-Butoxyethoxy)ethanol		alcohol pri alkoxy	Solvent	632	4	0.0063	4	0.0063	23	0	0	4.23	6.2	4.9	0.86	3	0.29	0.37	11	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.83014908875166	NA	1.232	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.37	0.783	6.37	2.85	3	1.34	0.783	0.119	5.81	2.07	1.51	3.37	24.5	2.87	3.2	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112356	 112-35-6	2-[2-(2-Methoxyethoxy)ethoxy]ethanol (Triethylene glycol monomethyl ether)	2-[2-(2-Methoxyethoxy)ethoxy]ethanol		alcohol pri alkoxy	Solvent/plasticizer/industrial reactant	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.467182132644291	NA	0.338	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.15	1.89	2.72	2.42	2.19	3.67	0.207	0.405	1.63	0.997	0.452	3.39	18.2	6.64	5.76	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112389	 112-38-9	10-Undecenoic acid	Undecylenic acid		carboxylic acid ene	Anti-fungal/flavor ingredient	632	9	0.014	9	0.014	23	0	0	4.03	6.7	4.4	0.6	3	0.29	1.7	13	2.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.49837761449617	NA	3.291	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.754	0.347	5.78	9.2	0.928	1.35	0.052	0.114	9.46	15.2	3.34	10.3	3.81	4.5	7.85	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112425	 112-42-5	1-Undecanol	1-Undecanol		alcohol pri	Flavor ingredient/fragrance	632	31	0.049	0	0	23	9	0.39	3.75	4.7	4.5	0.19	4.6	0.29	-0.65	0.5	0.97	4.5	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.94440532726627	NA	3.288	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.17	0.276	7.65	14	12	15.7	1.14	0.812	15.7	8.32	1.21	3.22	0.573	7.86	8.68	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	15.6	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112492	 112-49-2	Triethylene glycol dimethyl ether	Triethylene glycol dimethyl ether		alkoxy	Solvent	632	0	0	0	0	23	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0410364279738815	NA	0.325	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.8	0.167	6.48	0.546	4.02	1.44	1.06	0.214	15.5	16.7	0.981	1.65	17.8	2.49	3.32	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112505	 112-50-5	2-[2-(2-Ethoxyethoxy)ethoxy]ethanol (Triethylene glycol monoethyl ether)	2-[2-(2-Ethoxyethoxy)ethoxy]ethanol		alcohol pri alkoxy	Brake fluid	632	0	0	0	0	23	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.550476369360017	NA	0.75	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.204	1.15	7.13	0.807	2.2	0.194	1.6	0.15	9.14	4.87	5.6	10.4	6.97	2.61	6.36	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112538	 112-53-8	Lauryl alcohol	1-Dodecanol		alcohol pri	Industrial reactant/flavor ingredient	632	61	0.097	0	0	23	14	0.61	4.48	4.8	4.6	0.026	4.6	0.29	1.4	0.66	0.29	4.5	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.94440532726627	NA	3.671	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.08	0.35	6.57	1.69	2.51	0.623	0.198	0.0699	6.86	1.97	1.34	2.57	5.23	6.1	6.51	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	75.9	91.1	25	75.9	91.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112550	 112-55-0	n-Dodecylmercaptan	1-Dodecanethiol		sulfide alkyl	Industrial reactant	125	3	0.024	3	0.024	5	1	0.2	4.12	4.6	4.5	0.17	3	0.29	-0.53	5.4	0.47	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.44203335428689	NA	5.292	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.06	1.43	3.9	0.338	0.78	0.653	0.552	0.269	10.6	10.6	1.59	3.02	1.75	4.4	4.21	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112607	 112-60-7	Tetraethylene glycol (Ethanol, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-)	Tetraethylene glycol		alcohol-2 alkoxy	Solvent	125	3	0.024	3	0.024	5	0	0	4.16	6.9	4.4	0.4	3	0.29	0.68	13	2.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.519605794510807	NA	-0.171	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.25	0.426	2.37	2.05	2.41	5.26	0.0922	0.126	2.66	0.491	3.76	16.9	10.1	1.85	5.08	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112630	 112-63-0	Methyl linoleate, native	Methyl linoleate		carboxylate ene	Food and fragrance use	125	21	0.17	21	0.17	5	1	0.2	3.86	5.2	4.4	0.6	3	0.29	0.19	7.6	1.4	4.4	4.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0422	0	0	0	0	0	0	0	0	0	8.89e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00104	0	0	0	0	0	0	2.23624775204842	6.14218683803372	NA	1	1	-3.284	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	33.1	1e+06	NA	NA	NA	2.58	0.341	1.51	2.29	1	11.9	1.59	12.9	5.17	2.8	0.768	2.48	1.44	42.9	4.6	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	66.7	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.14218683803372	-100
C112709	 112-70-9	1-Tridecanol	1-Tridecanol		alcohol pri	lubricant/intermediate	632	75	0.12	1	0.0016	23	14	0.61	3.81	5.9	4.5	0.063	4.6	0.29	1.3	4.4	2.1	3.7	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.94440532726627	NA	4.056	0	0	-10000	1	1	-4	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.5	0.327	6.64	1.5	4.6	0.954	0.58	0.412	13.6	7.33	1.7	30.3	8.71	4.07	4.71	NA	NA	NA	100	100	100	100	100	100	100	100	2.54	206	79	94.8	103	79	94.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112721	 112-72-1	Myristyl alcohol	1-Tetradecanol		alcohol pri	Chemical intermediate	632	59	0.093	0	0	23	13	0.57	3.84	5.3	4.6	0.086	4.5	0.29	-0.8	2.5	1.4	3.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.94440532726627	-5	4.444	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	10.7	0.453	14.9	3.32	4.39	0.651	1.4	0.653	27	6.33	2.28	3.31	8.68	8.2	10.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112801	 112-80-1	Oleic acid (9-Octadecenoic acid (9Z)-) (OA)	Oleic acid		carboxylic acid ene	Herbicide	125	9	0.072	9	0.072	5	1	0.2	4	5.1	4.5	0.28	3	0.29	0.17	7	1.1	4	4	0	0	0.038	0	0	0	0	0	0	0	0	0.038	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0046	0	0	0	0	0	0	0	0	0.0046	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.12301709366338	4.6707456707364	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.038	0.038	1	0	0	0	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	28.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	77.1	0.125	0.194	3.44	0.687	1.96	0.402	0.205	0.308	9.08	8.38	3.16	10.8	3.75	21.2	4.86	NA	NA	50	100	100	100	100	100	100	100	100	200	200	38.3	46	25	38.3	46	-100	-100	4.6707456707364	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1120010	 1120-01-0	Sodium hexyldecyl sulfate	Sodium hexyldecyl sulfate		sulfuric acid alkyl	Surfactant	632	62	0.098	8	0.013	23	5	0.22	4.24	8.7	4.9	0.46	4.7	0.29	3	14	4.4	4.6	4.8	0	0	0.109	0	0	0	0	0	0	0	0	0.109	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00917	0	0	0	0	0	0	0	0	0.00917	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.44532611104582	-5	5.002	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.109	0.109	1	0	0	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	5.67	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	71.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	99.5	0.112	0.685	2.26	0.469	1.29	0.607	0.341	0.644	26.5	0.444	1.63	3.9	4.19	3.51	5.17	NA	NA	25	100	100	100	100	100	100	100	100	100	100	38.3	46	50	38.3	46	-100	-100	1.41138077797224	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1120043	 1120-04-3	Octadecyl sulfate sodium salt	Octadecyl sulfate sodium salt		sulfuric acid alkyl	Surfactant	125	20	0.16	1	0.008	5	2	0.4	3.83	5.7	4.5	0.53	4.6	0.29	0.55	3.8	1.9	4.2	4.9	0.0568	0	0	0	0	0	0	0.042	0	0	0	0	0	0	0	0	0	0.00107	0	0	0	0	0	0	0.0514	0	0.00393	0	0	0	0	0	0	0.152	0	0	0	0	0	0	0	0	0	0.00107	0	0	0	0	0	0	0	0	21.8	0	0	26.1	15.9	1.43547783320042	1.73923119123827	5.768	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.0568	0	0	1	0	1	0	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.6	1e+06	7.72	1e+06	1e+06	23.6	25.5	1e+06	1e+06	2.02	34.5	1e+06	NA	NA	NA	0.585	4.52	3.94	28.1	7.5	30.9	1.17	22.7	28.4	51.1	2.89	1.98	53.3	60.5	10.1	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	1.87812935051226	-100	2.34881788671627	-100	-100	0.818769020757577	0.853239735781989	-100	-100	3.85707656562151	0.67935458804004	-100
C1120214	 1120-21-4	Undecane	Undecane		alkane	Gasoline/Solvent	632	1	0.0016	1	0.0016	23	0	0	4.65	4.7	4.7	0	3	0.29	NA	5.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.35093697082954	NA	6.68	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.53	2.19	2.41	0.733	0.364	1.63	0.982	0.201	3.28	4.49	1.51	2.02	25.5	1.91	6.03	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1120714	 1120-71-4	1,3-Propane sultone (Propane sultone)	1,3-Propane sultone		sulfate alkyl	Industrial imtermediate	632	0	0	0	0	23	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00303721435487606	NA	-1.122	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.948	1.92	13.8	12	5.73	23.9	0.873	3.98	5.39	1.74	1.08	6.96	19.3	4.62	14.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112226616	 112226-61-6	Halofenozide (Benzoic acid, 4-chloro-, 2-benzoyl-2-(1,1-dimethylethyl)hydrazide) (RH-70345) (Mach-2)	Halofenozide	Ecdysone receptor	phenyl amide halide	Insecticide	125	5	0.04	5	0.04	5	0	0	4.29	7.5	5.1	1.1	3	0.29	0.96	15	3.2	NA	NA	0	0	0	0	0	0	0	0.436	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.436	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18.5	0	0.493235964021525	15.3712179906287	4.142	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.436	0.436	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0329	1e+06	1e+06	NA	NA	NA	2.82	4.37	3.12	4.31	1.31	7.35	2.45	11.5	13.6	1.96	6.88	5.43	30.5	3.48	10.8	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.3	91.5	6.25	76.3	91.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	15.3712179906287	-100	-100
C112281773	 112281-77-3	Tetraconazole (1H-1,2,4-Triazole, 1-{2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl}-, (.+-.)-)	Tetraconazole	Sterol synthesis	conazole (triazoles)	Fungicide	737	87	0.12	10	0.014	24	12	0.5	3.7	8.2	4.7	0.57	4.7	0.29	1.8	12	4.5	4	6.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.222	0	0	0	0	0	0	0	0	2.28e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0392	0	27.5	0	0	13.8	1.85886432988245	-0.347735546753403	5.054	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0	0	0	0	1	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.8	1e+06	28.6	1e+06	1e+06	1e+06	1e+06	52.5	29.6	NA	NA	NA	1.29	0.201	3.33	1.97	2.32	2.37	70.6	0.628	36.8	15.2	2.02	2.08	19.4	66.6	62.2	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.3	40.9	24.9	76.3	91.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.46712327577434	-100	0.250305414333877	-100	-100	-100	-100	-0.51243925496125	0.338314929388102
C112410238	 112410-23-8	Tebufenozide	Tebufenozide	Ecdysone receptor	phenyl-phenyl [amide]	Insecticide	736	30	0.041	6	0.0082	24	7	0.29	3.75	6.8	4.8	0.45	4.5	0.29	1.3	7.8	3.1	3.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.3928779551859	0.361123687505724	5.188	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	48.3	1e+06	NA	NA	NA	3.07	0.124	4.87	1.58	1.01	2.52	1.24	0.348	12.2	8.17	0.999	3.47	11.1	46	12.8	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.361123687505724	-100
C112529154	 112529-15-4	Pioglitazone hydrochloride	Pioglitazone hydrochloride	PPARG	Pharma Class 3.184	Pharmaceutical	632	20	0.032	4	0.0063	23	4	0.17	3.74	7.1	4.6	0.69	4.8	0.29	0.85	7.7	3.4	3.7	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0.000882	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.65833620478521	-5	3.928	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	1	0	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	39.5	41.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	67.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	139	31.7	16.6	6.35	8.47	2.28	9.25e-18	0.226	9.41	28.9	4.51	30.4	25.3	3.27	10	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	38.3	46	-100	-100	-100	-0.979280590095512	-1.06685208913645	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112733069	 112733-06-9	PharmaCode_167868	Zenarestat	AKR1Bx	phenyl halide carboxylic acid	Unknown; primarily a drug	632	14	0.022	14	0.022	23	0	0	4.41	5.5	4.7	0.27	3	0.29	0.86	8.6	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0615	0	0	0	0	0	0	0	0	0	0	2.94e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0615	0	0	0	0	0	0	0	0	0	0	0.364799191275287	-5	4.117	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	9.79	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.76	0.551	1.01	0.863	2.08	0.349	0.372	0.0805	20.8	6.25	1.54	2.58	6.49	7.12	7.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C112809515	 112809-51-5	Letrozole (Femera)	Letrozole	CYP19A1	conazole (triazoles)	Pharmaceutical	125	6	0.048	6	0.048	5	0	0	4.16	7.9	5.5	0.59	3	0.29	0.86	17	3.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.583204820880206	4.48550636177569	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	69.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.00759	0.469	3.49	1.07	0.389	0.976	26.6	15.3	13.7	1.81	3.44	2.13	8.53	5.2	28.4	NA	NA	NA	100	100	100	100	100	100	100	100	47.3	47.3	17.1	20.6	50.4	17.1	20.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.48550636177569	-100	-100	-100	-100	-100	-100	-100	-100
C113484	 113-48-4	MGK-264 (MGK) (4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro-)	MGK-264		phthalimide	Pesticide Synergist	736	46	0.062	3	0.0041	24	9	0.38	3.75	6	4.7	0.26	4.7	0.29	1	4.6	2.3	4.4	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.444255264220463	-0.13360480321977	3.925	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	36.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.84	0.192	4.6	7.3	19.1	3.92	3.31	0.397	35.4	6.67	2.04	5.66	7.85	21.6	18.4	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.13360480321977	-100	-100	-100	-100	-100	-100
C113136779	 113136-77-9	Cyclanilide (Cyclopropanecarboxylic acid, 1-(((2,4-dichlorophenyl)amino)carbonyl)-)	Cyclanilide		phenyl amide chloro carboxylic acid	Plant growth regulator	736	47	0.064	0	0	24	4	0.17	4.26	5.5	4.9	0.38	5.2	0.29	0.045	0.96	1.3	4.5	6.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.173	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0603061655439427	-1.1080552136478	3.419	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	24.6	1e+06	NA	NA	NA	0.789	4.76	1.07	0.819	0.746	0.876	0.0794	0.18	6.58	9.61	1.42	5.44	12.5	58.1	7.89	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.1080552136478	-100
C1134232	 1134-23-2	Cycloate (Ethyl cyclohexylethylthiocarbamate)	Cycloate	cyp19a1 (?)	thiocarbamate	Herbicide	736	7	0.0095	7	0.0095	24	1	0.042	4.27	5.6	4.9	0.7	3	0.29	-0.1	8.9	1.3	4.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.01e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.71e-06	0	0	0	0	0	0	0	0	0	0	3.43589532641052e-08	5.8287121741019	3.265	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.89	0.412	8.79	3.37	3.74	1.67	0.321	0.229	27.9	13.9	1.09	6.68	16	3.42	6.52	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.8287121741019	-100	-100	-100	-100	-100	-100
C113734182	 113734-18-2	CP-114271	CP-114271	ADRB3	Pharma Class 4.166	Pharmaceutical	632	0	0	0	0	23	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.03979627078364	NA	1.19	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.318	0.433	1.06	0.113	1.94	0.303	2.05	0.444	7.88	1.67	1.15	6.39	4.71	3.25	13.7	NA	NA	NA	100	100	100	100	100	100	100	100	66	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C114078	 114-07-8	Erythromycin	Erythromycin	Bacterial target	Pharma Class 4.193	Pharmaceutical	632	3	0.0047	3	0.0047	23	0	0	5.18	9.1	5.2	0.1	3	0.29	0.71	21	3.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.336	0	0	2.77e-21	0	0	0	0	0	4.88e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.336	0	0	0	0	0	0	0	1.98049577508401	8.52713815225523	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.64	1e+06	1e+06	1e+06	NA	NA	NA	2.54	0.411	0.00984	1.11	2.38	0.785	2.11	0.6	3.36	2.17	8.99	78.5	10.3	6.42	12.8	NA	NA	NA	100	100	100	100	100	100	100	100	149	149	38.3	46	74.5	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.52713815225523	-100	-100	-100
C114261	 114-26-1	Propoxur (Baygon) (Isopropoxyphenyl methylcarbamate)	Propoxur	ACHE	phenol ethoxylate carbamate	Insecticide	736	16	0.022	16	0.022	24	0	0	4.25	5.9	5.5	0.45	3	0.29	-0.92	9.9	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.50854375865443	NA	1.567	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.349	0.464	0.844	0.677	0.658	0.109	0.162	0.231	3.31	12.5	0.967	7.28	11.7	2.08	4.85	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1143380	 1143-38-0	Anthralin	Anthralin		phenol-phenol [CO:C]	Pharmaceutical	632	48	0.076	7	0.011	23	2	0.087	4.48	6.7	4.9	0.3	4.9	0.29	1.3	5.9	2.2	4.5	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	21.4783502755453	NA	2.725	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.715	0.151	10.7	4.18	4.5	3.95	0.269	0.266	3.22	0.683	5.19	5.02	9.06	8.66	8.27	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	38.3	46	0.975	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C114311329	 114311-32-9	Imazamox (3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl -4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-(methoxymethyl)-)	Imazamox	ALS	imidazolinone pyridine carboxylic acid	Herbicide	736	6	0.0082	6	0.0082	24	0	0	4.16	7.7	5.2	0.95	3	0.29	0.78	16	3.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.615066967249626	NA	1.313	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.9	0.515	4.5	0.666	3.92	0.362	2.75	0.533	1.25	4.3	2.19	1.52	19.4	6.11	7.95	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C114369436	 114369-43-6	Fenbuconazole	Fenbuconazole	Sterol synthesis	conazole (triazoles)	Fungicide	736	29	0.039	9	0.012	24	7	0.29	3.84	7.9	5	0.93	4.8	0.29	0.66	11	4.1	3.8	5.7	0	0	0	0	0	0.000183	0	0	0.0021	0	0	0	0	0	0	0	0	0	0	0	0.0181	0	0	0	0	0.129	0	0	0	0	0	5.25e-07	0	0	2.66e-07	0	0	0	0	0	0	0	0	0	0	0	0.0212	0	0	0	0	0.00499	0	43.2	0	0	21.6	1.87334002885071	0.583420864357977	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0021	0.0021	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	7.65	1e+06	1e+06	1e+06	1e+06	45.2	41.4	NA	NA	NA	4.81	0.188	1.85	0.398	3	0.927	10.5	7.38	22.6	16.4	1.41	2.23	23	72.6	63.7	NA	NA	NA	100	100	100	100	100	100	100	100	33.8	33.8	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.29535203407571	-100	-100	-100	-100	-0.33773228165398	-0.2073571593478
C115286	 115-28-6	Chlorendic acid (Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro-)	Chlorendic acid		polychloro-bicycle carboxylic acid	Herbicide	632	1	0.0016	1	0.0016	23	0	0	5.56	5.6	5.6	0	3	0.29	NA	8.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.84941008088697	NA	3.503	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.57	0.357	9.19	1.07	0.214	0.37	0.259	0.136	5.1	3.12	0.607	2.57	9.58	3.97	3.41	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C115297	 115-29-7	Endosulfan	Endosulfan	GABRA1	polychloro-bicycle sulfate	Insecticide	736	88	0.12	6	0.0082	24	18	0.75	3.71	6.5	4.6	0.1	4.6	0.29	2.2	6.7	2.8	4	4.8	0.063	0	0	0	0	0.113	0.0303	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0188	0	0.0752	0	0	0.00754	0	0	0	0	0.0181	0.0252	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0188	0	0.0752	0	0	0	0	0	0	0	10.1009679646565	-5	2.441	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.113	0.05	0	1	0	1	1	0	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.6	1e+06	1e+06	1e+06	1.81	0.99	8.23	2.42	1e+06	45.9	1e+06	NA	NA	NA	2.15	0.38	14.3	1.31	25	6.67	12.5	0.837	54.7	26	34.2	44.8	4.6	55.2	36.6	NA	NA	NA	100	100	100	100	100	100	100	100	4.09	4.09	76.7	41.2	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	1.96349712941503	-100	-100	-100	4.84869779955555	-100	2.89246340687705	4.70968559828038	-100	0.340850118551996	-100
C115322	 115-32-2	Dicofol (Dicofol, p,p') (Kelthane)	Dicofol	Ion channel	phenyl-phenyl [C] alcohol halide	Insecticide	736	93	0.13	7	0.0095	24	18	0.75	3.78	6.2	4.7	0.25	4.6	0.29	0.91	5.4	2.4	4	5.2	0.011	0	0	0.0236	0	0	0	0	0	0	0	0	0	0	0	0.0376	0.00235	0	0	0	0.0447	0	0	0	0	0	0	0	0	0	0	5.32e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00856	0	0	0	0	0	11.5	28.2	0	0	14.1	18.4892658625295	1.23686327746966	NA	1	1	-1.97	1	1	-3.523	0	0	-10000	0	0	-10000	6	3	0.0236	0.0126	0	1	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	17.2	13.3	11.9	1e+06	1e+06	1e+06	2.34	1e+06	1e+06	1e+06	1e+06	48	67.3	NA	NA	NA	19.5	5.19	39.9	52.1	34.8	22.1	2.4	2.8	22.9	10.8	14.8	7	25.5	44.6	62.3	NA	NA	NA	100	100	100	100	100	100	100	100	4.48	4.48	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	0.943293210341358	1.32506051500568	1.49019012422536	-100	-100	-100	4.21863065975117	-100	-100	-100	-100	-0.0271241643757301	-0.52887068012985
C115399	 115-39-9	Bromophenol blue	Bromophenol blue		phenol-phenol [Cn] sulfate halide	Dye	125	24	0.19	24	0.19	5	1	0.2	4.06	6.4	4.7	0.53	3	0.29	1	12	2.4	4.2	4.2	0	0.0394	0	0	0	0	0	0	0	0	0	0	0	0	0.00106	0	0	0	0	0	0	0	0	0	0	0.0532	0	0.0143	0	0	0	0	0	0	1.89e-06	0	0	0	0	0	0.00106	0	0	0	0	0	0	0	0	0	0	0.141	0	13.1	0	0	6.55	19.5484761778129	6.82295210164662	4.27	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0394	0.0394	0	1	0	0	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	12.6	1e+06	35.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	9.75	NA	NA	NA	9.25	3.21	28.6	8.86	32.8	6.81	0.526	0.248	12	14	4.1	18.8	18.8	9.61	87.2	NA	NA	NA	100	100	100	100	100	100	100	100	62	186	71.3	85.6	93	71.3	85.6	-100	-100	-100	-100	-100	7.02285029302334	-100	5.48919877357003	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.95680723834649
C115775	 115-77-5	Pentaerythritol (1,3-Propanediol, 2,2-bis(hydroxymethyl)-)	Pentaerythritol		alcohol-4	Manufacture of explosives	582	10	0.017	10	0.017	19	1	0.053	5	8.6	6.1	0.67	3	0.29	1.5	19	3.6	6.2	6.2	0	0	0.204	0	0	0	0	0	0	0	0.204	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.204	0	0	0	0	0	0	0	0.204	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.26830452764361	-5	-1.15	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.204	0.204	1	0	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1.25	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	142	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	100	NA	1.05	0.855	0.358	2.69	0.745	2.1	0.577	0.0983	19.4	2.93	0.869	4.06	23.5	6.15	7.69	NA	50	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	9.31804782305582	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C115866	 115-86-6	Triphenyl phosphate	Triphenyl phosphate		phenyl phosphate	Plasticizer/fire retardant	632	68	0.11	8	0.013	23	12	0.52	3.82	6.7	4.7	0.29	4.7	0.29	1.3	6.9	2.9	4	5.2	0.101	0.0279	0	0	0.0163	0.0161	0	0	0	0	0	0	0	0	0	0	0	0	0.00449	0	0.0174	0.000316	0	0	0	0	0.0104	0	0	0	0.0517	0.0161	0	0	0	0	0	0	0	0	0	0	0	0	0.00449	0	0.0174	0.000316	0	0	0	0	0	0	0	0	0	13.2965318681779	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	3	0.101	0	0	1	1	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	13	1e+06	12.1	1e+06	11.6	1e+06	7.21	8.06	1.4	2.84	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	50	4.41	69.7	24.9	41.3	9.89	70.8	87.8	35.1	36.1	3.73	32.5	11.4	6.18	4.71	NA	NA	NA	30	100	30	100	30	100	100	30	200	200	76.7	92	25	76.7	92	-100	-100	-100	1.30581438640665	-100	1.41232798789334	-100	1.47498016370715	-100	2.18097836291415	2.0155236627305	5.42901302142821	-100	-100	-100	-100	-100	-100
C115957	 115-95-7	1,6-Octadien-3-ol, 3,7-dimethyl-, acetate	Linalyl acetate		carboxylate ene	Fragarance/Natural Product	125	4	0.032	4	0.032	5	0	0	4.21	5.2	4.7	0.46	3	0.29	0.072	7.4	0.97	NA	NA	0	0	0.277	0	0	0	0	0	0	0	0.0638	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.277	0	0	0	0	0	0	0	0.0638	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.01936870925655	6.24154038240945	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.277	0.277	1	0	0	0	0	0	0	06 NAI other	0	0	14.8	6.66	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	60.4	92.7	NA	2.48	0.0302	3.05	5.77	2.11	0.254	0.132	0.296	11.4	4.79	1.21	3.18	3.04	4.07	5.52	50	50	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	5.64879364868803	6.83428711613088	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C115968	 115-96-8	Tris(2-chloroethyl) phosphate	Tris(2-chloroethyl) phosphate		phosphate alkyl halide	Flame retardant	632	4	0.0063	4	0.0063	23	0	0	4.22	4.8	4.3	0.13	3	0.29	0.86	6	0.55	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000800968310943554	NA	2.789	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.37	0.34	3.27	0.417	0.932	0.264	0.423	0.249	11.8	1.94	1.51	8.56	18.8	6.21	9.99	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1156190	 1156-19-0	Tolazamide	Tolazamide	KCNJx	phenyl sulfonamide amine	Pharmaceutical	632	4	0.0063	4	0.0063	23	0	0	4.41	6	5.6	0.42	3	0.29	-0.8	10	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.124	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.124	0	0	0	0	0	0	0	0.140667629005693	5.90247603248507	2.684	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.9	1e+06	1e+06	1e+06	NA	NA	NA	0.806	1.01	2.9	0.711	3.06	0.706	0.556	0.129	11.2	10.1	2.51	48.4	21.4	4.52	3.76	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	92	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.90247603248507	-100	-100	-100
C116029	 116-02-9	Cyclohexanol, 3,3,5-trimethyl-	3,3,5-Trimethylcyclohexanol		alcohol sec alkane cyclo	Fragrance/additive	125	1	0.008	1	0.008	5	0	0	4.52	4.5	4.5	0	3	0.29	NA	5.2	0	NA	NA	0	0	0	0	0	0	0	0.0335	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0335	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.7	0	12.0688869027984	5.25766640746126	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0335	0.0335	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.9	1e+06	1e+06	NA	NA	NA	0.403	2.2	2.87	0.285	1.87	0.393	0.252	0.153	17.1	4.92	0.379	3.41	41.7	3.28	11.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.25766640746126	-100	-100
C116063	 116-06-3	Aldicarb	Aldicarb	ACHE	carbamate	Insecticide	736	11	0.015	11	0.015	24	1	0.042	3.89	6.3	5.4	0.51	3	0.29	-0.58	11	2.4	4.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.46581566324027e-14	NA	1.066	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.47	1.13	1.07	0.462	2.82	0.164	0.986	0.14	9.2	13.7	1.58	12.3	12.1	6.81	17.2	NA	NA	NA	100	100	100	100	100	100	100	100	76.8	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C116256	 116-25-6	2,4-Imidazolidinedione, 1-(hydroxymethyl)-5,5-dimethyl-	1-(Hydroxymethyl)-5,5-dimethylhydantoin		hydantoin	Fungicide/Herbicide/Biocide	632	6	0.0095	6	0.0095	23	1	0.043	4.07	6.2	4.7	0.67	3	0.29	0.71	11	2.1	4.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00544	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00544	0	0	0	0	0	0	0	0	11.2	0	0	0	3.75	5.78451697088807e-07	-5	-0.036	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	44.6	1e+06	1e+06	81.3	95.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.07	3.12	5.52	20.3	2.95	35.8	0.0466	1.65	43.3	24.7	1.23	34.2	5.05	5.36	3.29	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	5.14621508132477	-100	-100	4.71249771694734	-100	-100	-100	-100	-100	-100
C116255482	 116255-48-2	Bromuconazole (1H-1,2,4-Triazole, 1-((4-bromo-2-(2,4-dichlorophenyl)tetrahydro-2-furanyl)methyl)-)	Bromuconazole	Sterol synthesis	conazole (triazoles)	Fungicide	167	41	0.25	41	0.25	5	1	0.2	3.84	7.5	5.2	0.85	3	0.29	0.51	15	3.7	4.6	4.6	0.00105	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.28	0	0	0	0	0	0	0	0	0	0	6.73e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0908	0	0	0	0	0	0	0	0	11.5	0	5.29661920782765	6.51373836577825	4.005	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00105	0	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	7.58	1e+06	1e+06	1e+06	24.7	1e+06	1e+06	NA	NA	NA	4.5	0.823	10.5	7.84	7.76	2.37	1.11	8.83	46.9	18.3	7.04	2.32	31.6	33.1	45.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.3	40.9	100	76.3	91.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.48616279486569	-100	-100	-100	5.5413139366908	-100	-100
C1166525	 1166-52-5	Dodecyl gallate	Dodecyl gallate		gallate	Antioxidant	125	29	0.23	5	0.04	5	5	1	4.21	6.4	4.9	0.56	4.6	0.29	0.9	6.1	2.2	4.3	5.4	0	0.049	0	0	0	3e-04	0	0	0.209	0	0	0	0	0	0.0135	0	0	0	0	0	0.0212	0	0	0	0.00715	0.00105	0	0.00269	0	0	0	3e-04	0	0	0.0358	0	0	0	0	0	0.0197	0	0	0	0	0	0.0223	0	0	0	0.00715	0.00105	0	0	0	0	0	14.6022065546627	0.994838366660921	3.598	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	5	0.209	0.209	0	1	1	1	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	10.9	1e+06	1e+06	1e+06	62.3	1e+06	10.7	1e+06	57.6	1e+06	1e+06	11.1	23.7	NA	NA	NA	18.9	3.3	52.7	4.99	12.4	2.34	42.3	7.27	42.4	4.9	67.9	2.55	3.38	76.6	84.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	84.1	41.1	100	84.1	92	-100	-100	-100	-100	-100	1.71103007142635	-100	-100	-100	-0.876985806045632	-100	1.99383060988898	-100	-0.20728026188637	-100	-100	2.23728831395049	1.11114727263171
C116714466	 116714-46-6	Novaluron (Benzamide, N-[[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]amino]carbonyl]-2,6-difluoro-)	Novaluron		phenyl phenylurea perfluoro	Insecticide	736	14	0.019	3	0.0041	24	2	0.083	4.47	6.6	4.8	0.26	4.9	0.29	1.5	5.8	2.1	4.8	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.01243292248939	NA	5.586	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.907	0.532	9.48	0.466	2	2.28	4.81	0.446	10.3	7.01	11.8	6.58	-4.33	2.51	6.24	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C117088	 117-08-8	Tetrachlorophthalic anhydride (1,3-Isobenzofurandione, 4,5,6,7-tetrachloro-)	Tetrachlorophthalic anhydride		phthalate anhydride	Flame retardant/chemical intermediate	125	1	0.008	1	0.008	5	0	0	4.36	4.4	4.4	0	3	0.29	NA	4.6	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.387365071572	NA	1.209	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.2	0.339	2.56	0.263	1.61	0.327	0.176	0.169	4.38	3.56	1.18	13	19.3	22.8	7.72	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C117395	 117-39-5	Quercetin	Quercetin	NQO2	genistein-like	Natural product	632	69	0.11	4	0.0063	23	13	0.57	4.05	7.2	4.7	0.26	4.8	0.29	2.4	8.4	3.2	4.3	5.8	0.173	0	0	0	0	0.0238	0.006	0	0	0	0	0	0	0	0	0	0	0.059	0.000373	0	0.00558	0	0	0.00245	0	0	0.00627	0	0	0	9.16e-05	0.0123	0.00197	0	0	0	0	0	0	0	0	0	0	0.0746	0.000373	0	0.00558	0	0	0.00245	0	0	37.8	0	0	29.1	22.3	17.4091448781375	0.461920137699162	0.371	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	5	0.173	0	0	1	1	1	1	1	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	12.5	1e+06	7.86	22.7	1e+06	15.7	26.1	11.7	20.2	18.1	1e+06	1e+06	NA	NA	NA	0.465	0.541	18.2	41.1	3.79	62.1	28.5	0.995	87.6	89.4	61.5	55.5	66.6	29.7	4.43	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	34.5	92.7	100	76.7	92	-100	-100	-100	-100	-100	-100	0.931651841974557	-100	1.62043700681237	0.045863995543046	-100	-0.67786067188715	-0.48002215504242	1.58309776243428	0.772347169491816	-0.100153847733204	-100	-100
C117793	 117-79-3	2-Aminoanthraquinone	2-Aminoanthraquinone		anthraquinone	chemical intermediate (dyes and pharmaceuticals)	633	42	0.066	11	0.017	23	3	0.13	4.04	6.6	5	0.68	4.7	0.29	0.43	6.5	2.5	4.3	4.9	0.0478	0	0	0	0	0.169	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00219	0	0	0.103	0	0	0.0146	0	0	0	0	0.014	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00219	0	0	0.134	0	0	32	0	0	0	10.7	4.33612096558261	3.47221357248786	1.09	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	3	2	0.169	0.1212	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.79	7.17	1e+06	0.28	1e+06	1e+06	1e+06	NA	NA	NA	0.808	0.167	9.33	0.522	0.757	0.243	4.37	2.7	62	43.8	0.857	60.1	22.5	2.17	10.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	90.6	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.792336943745943	2.14966859254698	-100	7.47463518117065	-100	-100	-100
C117806	 117-80-6	Dichlone (2,3-Dichloro-1,4-naphthoquinone)	Dichlone		naphthalane one halide	Fungicide	125	18	0.14	0	0	5	5	1	4.25	5.7	5.2	0.5	4.9	0.29	-0.62	2.8	1.5	4.3	5.4	0	0	0	0	0	0.0177	0	0	0.224	0	0	0	0	0	0	0	0	0	0	0	0.00936	0	0	0	0.0433	0	0	0	0	0	0	0.0117	0	0	0.00481	0	0	0	0	0	0	0	0	0	0	0	0.00936	0	0	0	0.0341	0	0	0	0	0	0	13.3774979864217	-5	1.07	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.224	0.224	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.74	6.22	1e+06	1e+06	1e+06	13.7	36.2	NA	NA	NA	2.91	5.21	4.65	5.9	3	1.64	18.6	3.79	23	18.7	12.8	11.5	11.7	98.8	92.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.836056038729092	-0.606510493266
C117817	 117-81-7	DEHP; 1,2-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester	Di(2-ethylhexyl) phthalate		phthalate	Plastics	736	19	0.026	1	0.0014	24	10	0.42	4.32	5.9	4.9	0.29	4.9	0.29	0.59	3.4	1.6	4.5	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00609	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.50734811160841	-1.48612116273871	6.645	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	46.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	11.9	5.21	54.8	8.68	18.8	8.24	9.21	6.01	5.66	11.1	0.699	1.78	32	17	4.23	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-1.48612116273871	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C117840	 117-84-0	bis(n-octyl) phthalate	Dioctyl phthalate		phthalate	Plastics	632	17	0.027	0	0	23	2	0.087	4.36	5.9	4.9	0.37	5	0.29	0.48	2.9	1.5	4.8	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0817	0	0	0	0	0	0	0	0	0	2.98e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00119	0	0	0	0	0	0	8.47451044940091	-0.00892421536906751	6.488	1	0	-5000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	1	0	0	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	10	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.1	1e+06	NA	NA	NA	32.3	0.997	10.5	4.29	3.72	2.23	0.928	0.251	9.68	5.9	2.23	10.4	31.5	41.5	16.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	76.5	46	-100	-100	-100	0.397592163732595	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.41544059447073	-100
C117997	 117-99-7	2-Hydroxybenzophenone	2-Hydroxybenzophenone		phenol-phenyl [CO]	UV stabilizer	125	10	0.08	10	0.08	5	0	0	3.9	4.6	4.4	0.12	3	0.29	-1	5.6	0.75	NA	NA	0.041	0	0	0	0	0.0323	0	0	0	0	0	0	0	0	0.0709	0	0	0	0	0	0.0278	0	0	0	0	0	0.041	0	0	4.21e-05	0	0.0323	0	0	0	0	0	0	0	0	0.0709	0	5.29e-05	0	0	0	0.0278	0	0	0	0	0	12.5	0	0	0	4.16	19.0684542498713	5.88034407173395	2.861	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	2	0.041	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	33.4	42.6	38.5	1e+06	1e+06	1e+06	15.4	17.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	15	0.615	77.9	39	37.1	17.1	0.272	0.26	51.8	41.3	2.31	7.54	9.53	3.74	5.56	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	5.57553916047663	5.21432960691285	5.36456887411551	-100	-100	-100	6.58212458038782	6.66515813677693	-100	-100	-100	-100	-100
C117337196	 117337-19-6	Fluthiacet-methyl (Acetic acid, ((2-chloro-4-fluoro-5-((tetrahydro-3- oxo-1H,3H-(1,3,4)thiadiazolo(3,4-a)pyridazin-1-yli dene)amino)phenyl)thio)-, methyl ester)	Fluthiacet-methyl		conazole (imidazoles)	Herbicide	736	17	0.023	4	0.0054	24	2	0.083	4.25	6.3	4.9	0.7	4.7	0.29	0.56	5.5	2.1	4.6	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0813	0	0	0	0	0	0	0	0	0	5.21e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.009	0	0	0	0	0	0	0	0	0	4.64961910754307e-06	-5	2.764	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.82	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.43	0.68	0.36	0.969	0.0743	0.304	0.623	0.632	9.61	18.6	0.315	4.41	17.1	2.94	9.29	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C117428225	 117428-22-5	Picoxystrobin	Picoxystrobin	Mitochondria	strobin	Fungidide	632	63	0.1	6	0.0095	23	12	0.52	3.82	6.8	5	0.54	5.1	0.29	0.61	5.7	3	4.6	5.8	0.00334	0	0	0	0	0	0	0	0.106	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00942	0	0	0.0749	0	0	0	0	0	0	0	0	0.00452	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00942	0	0	0.155	0	23.8	0	20.7	11.9	2.63793455019002	1.30668349127324	4.264	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.106	0.10266	0	0	0	0	1	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.01	1e+06	13.4	35.5	1.79	NA	NA	NA	7.12	0.279	22.6	0.188	11.5	-1.19	5.12	2.27	17.6	4.93	17.5	1.33	80.3	55.5	112	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.6	41.1	100	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.0586829643903	-100	-0.815024142614648	-1.22600203146495	3.20907717478226
C117718602	 117718-60-2	Thiazopyr (RH-135,680)	Thiazopyr		pyridine thiazole carboxylate fluoride	Herbicide	736	52	0.071	13	0.018	24	9	0.38	3.83	7.4	4.8	0.41	4.5	0.29	1.3	9.9	3.6	3.8	4.8	0.0166	0	0	0	0	0.0474	0	0	0	0	0	0	0	0	0.0141	0	0	0	0	0	0.0504	0	0	0	0	0	0.00175	0	0	0	0	0.00247	0	0	0	0	0	0	0	0	0.0141	0	0	0	0	0	0.0681	0	0	0	0	0	0	0	0	0	0	0.588493394130455	-5	4.433	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0474	0.0308	0	1	0	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	19.6	1e+06	1e+06	1e+06	1e+06	1e+06	20.4	11.3	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	12.7	1.87	33.5	10.3	24.7	7.46	17	5.39	84.2	20.3	1.23	9.41	24.1	1.89	7.24	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	1.25166173642912	-100	-100	-100	-100	-100	0.879494320493826	-100	-100	-100	-100	-100	-100
C118478	 118-47-8	1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-	1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-		phenyl sulfuric acid dye	Dye	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00142331761219572	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.48	1.34	5.44	0.232	1.85	1.68	0.0973	0.0649	5.03	1.71	1.51	4.09	21.9	7.09	5.81	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C118525	 118-52-5	1,3-Dichloro-5,5-dimethylhydantoin (2,4-Imidazolidinedione, 1,3-dichloro-5,5-dimethyl-)	1,3-Dichloro-5,5-dimethylhydantoin		hydantoin	Chemical reactant/disinfectant	632	3	0.0047	3	0.0047	23	0	0	4.25	5.6	4.5	0.38	3	0.29	0.61	8.9	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.146	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.146	0	0	0	0	0	0	0	8.4624156713932e-10	5.80931040505463	1.143	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	55.7	30.8	1e+06	1e+06	1e+06	NA	NA	NA	0.799	0.993	3.76	1.99	2.68	0.542	0.643	0.117	8.77	1.06	19.4	48.5	21.6	6.34	4.01	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.8	92.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.36951255950411	6.24910825060515	-100	-100	-100
C118558	 118-55-8	Phenyl salicylate	Phenyl salicylate		salicylate	Chemical reactant/Drug	125	8	0.064	8	0.064	5	1	0.2	4.27	6.6	5.7	1.2	3	0.29	-0.19	12	2.4	4.4	4.4	0	0.000206	0	0.0196	0	0	0	0	0	0	0	0	0	0	0.0241	0	0.0191	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00146	0	0.00426	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.8834181610274	5.42940443109429	2.941	2	0	-10000	1	1	251	0	0	-10000	0	0	-10000	2	1	0.0196	0.0196	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	34.3	1e+06	39.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.21	0.105	44.5	8.27	33.6	5.03	0.282	0.797	17.6	5.3	1.38	13.5	1.35	8.93	2.4	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	5.53606349306162	-100	5.32274536912696	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C118569	 118-56-9	3,3,5-Trimethylcyclohexylsalicylate (Homosalate)	3,3,5-Trimethylcyclohexyl salicylate		salicylate	Antioxidant/sun screen	125	16	0.13	16	0.13	5	1	0.2	4.14	5	4.4	0.28	3	0.29	0.5	6.7	0.81	4.3	4.3	0.0597	0	0	0.00436	0	0.0603	0	0	0	0	0	0	0	0	0.0351	0	0.0129	0	0	0	0.00656	0.00272	0	0	0	0	0.00292	0	0	0.00029	0	0.0548	0	0	0	0	0	0	0	0	0.00253	0	0.015	0	0	0	0.00656	0.00272	0	0	0	0	0	0	0	0	0	17.7678237881041	5.85808326474468	4.256	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	2	0.0603	0.000599999999999996	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	48.6	1e+06	38.9	1e+06	29.9	1e+06	1e+06	1e+06	17	15.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	46.2	0.625	159	9.37	68.3	18.8	1.71	3.5	65.2	39.6	9.83	10.9	12.9	2.89	3.14	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	25	38.3	46	-100	-100	-100	5.01870016140935	-100	5.34922366003809	-100	5.73988456178408	-100	-100	-100	6.49761027135938	6.68499766913249	-100	-100	-100	-100	-100
C118581	 118-58-1	Benzyl salicylate	Benzyl salicylate		salicylate	Fragrance ingredient/Natural product	125	16	0.13	16	0.13	5	1	0.2	3.96	4.5	4.2	0.28	3	0.29	0.043	5	0.5	4.1	4.1	0.0244	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0712	0	0	0.00372	0	0	0.00518	0	0	0	0	0	0.00347	0	0	2.59e-06	0	0	0	0	0	0	0	0	0	0	0.0699	0	0	0.00372	0	0	0.00518	0	0	0	0	0	19	0	0	0	6.33	12.9967138730275	5.2355331974979	3.367	1	0	-10000	1	1	15.8	0	0	-10000	0	0	-10000	6	2	0.0244	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	35.3	43.1	43.8	39.5	1e+06	1e+06	35.8	92.7	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	24.3	8.23	115	69.1	46.5	25.5	0.242	0.624	42.9	47.3	0.904	23.7	9.81	4.91	3.58	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	5.49339859601618	5.19700576688671	5.1730870591787	5.32649919222583	-100	-100	5.79543126317327	4.4277773075067	-100	-100	-100	-100	-100
C118718	 118-71-8	Maltol	Maltol		flavone	Fragrance ingredient/Natural product	632	8	0.013	8	0.013	23	0	0	4.47	5.3	5.3	0	3	0.29	-2.3	8	0.87	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.3237388037285	NA	0.76	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.904	0.484	4.32	0.753	0.837	0.989	2.67	0.189	3.68	2.29	1.97	2.45	22.5	2.13	5.42	NA	NA	NA	100	100	100	100	100	100	100	100	69.3	208	79.7	95.7	104	79.7	95.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C118796	 118-79-6	2,4,6-Tribromophenol	2,4,6-Tribromophenol		phenol halide	Antiseptic/chemical intermediate	125	25	0.2	25	0.2	5	1	0.2	3.98	5.2	4.3	0.21	3	0.29	0.96	7.4	1.2	4.5	4.5	0	0	0	0	0	0.0651	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0143	0	0	0	0	0	0	0	0	0	0	0.0119	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.102	0	0	0	0	0	0	0	0	0	0	16.6596886812888	-5	3.345	1	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	3	2	0.0651	0.0651	0	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.59	14.2	1e+06	1e+06	1e+06	52.3	1e+06	NA	NA	NA	4.22	0.715	1.93	0.551	3.17	1.19	0.343	0.389	34.3	19.3	4.31	12.4	0.323	66	10.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	38.3	46	100	76.8	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.41799114537427	-100	-100	-100	-100	5.46302055597476	-100
C118821	 118-82-1	4,4'-methylenebis(2,6-di-t-butylphenol) (Phenol, 4,4'-methylenebis[2,6-bis(1,1-dimethylethyl)-)	4,4'-Methylenebis(2,6-di-t-butylphenol)		phenol-phenol [C]	Antioxidant	125	4	0.032	4	0.032	5	0	0	4.48	6	5.5	0.7	3	0.29	-0.32	10	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	22.7050987398772	NA	7.959	2	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.256	0.501	7.27	0.914	1.5	0.02	5.38	0.371	6.72	1.05	1.71	26.5	6.26	7.13	4.75	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C118934	 118-93-4	2-Hydroxyacetophenone	2-Hydroxyacetophenone		phenol ketone	Flavor ingredient	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18.8800344664999	NA	1.644	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.57	1.41	2.18	2.57	5.81	1.9	4.06	0.385	5.03	1.98	1.33	10.5	15.8	4.95	12.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C118134308	 118134-30-8	Spiroxamine (1,4-Dioxaspiro[4.5]decane-2-methanamine, 8-(1,1-dimethylethyl)-N-ethyl-N-propyl-)	Spiroxamine		amine ter ether cyclo	Fungicide	736	55	0.075	11	0.015	24	5	0.21	4.07	7.5	4.9	0.64	4.8	0.29	1.1	9.2	3.5	4	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.15132096878503	NA	3.638	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.99	1.75	4.16	10.6	5.52	4.48	0.186	1.19	15.4	10.4	0.634	2.14	20.6	2.97	12.9	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1189088	 1189-08-8	Butane-1,3-diyl bis(2-methylprop-2-enoate) (2-Propenoic acid, 2-methyl-, 1-methyl-1,3-propanediyl ester)	1,3-Butyleneglycol dimethacrylate		carboxylate di	Industrial reactant	125	2	0.016	2	0.016	5	0	0	4.11	6.4	5.3	1.7	3	0.29	0	12	2.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.422710728405431	11.7001964282278	2.673	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.39	1e+06	1e+06	NA	NA	NA	10.1	0.893	6.79	1.2	2.05	2.77	0.164	0.104	16.2	3.42	1.02	2.84	36	2.84	6.18	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	11.7001964282278	-100	-100
C119073	 119-07-3	Octyl decyl phthalate	Octyl decyl phthalate		phthalate	Plastics	125	1	0.008	1	0.008	5	0	0	4.57	4.6	4.6	0	3	0.29	NA	5.4	0	NA	NA	0	0	0	0	0	0	0	0.049	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.049	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.8	0	8.47451044940091	5.40364289878605	7.683	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.049	0.049	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.1	1e+06	1e+06	NA	NA	NA	1.56	2.95	0.902	2.89	2.72	1.43	11.2	7.74	8.89	2.22	3.48	4.99	30.4	17.4	6.13	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.40364289878605	-100	-100
C119368	 119-36-8	Benzoic acid, 2-hydroxy-, methyl ester	Methyl salicylate		salicylate	Flavor ingredient/antiseptic	632	26	0.041	26	0.041	23	1	0.043	4.18	7.6	4.4	0.24	3	0.29	1.4	16	3.5	6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0645	0	0	0	0	0	0	0	0	0	0	1.13e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0645	0	0	0	0	0	0	0	0	0	0	14.4142793664752	6.63267027052454	1.661	1	0	-10000	1	1	813000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.3	5.25	16.9	3.46	2.38	1.25	1.31	2.66	35.5	0.919	1.51	22.5	20.5	6.35	3.43	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.63267027052454	-100	-100	-100	-100	-100	-100
C119471	 119-47-1	2,2'-Methanediylbis(6-tert-butyl-4-methylphenol)	2,2'-Methylenebis(4-methyl-6-tert-butylphenol)		phenol-phenol [C]	Antioxidant	125	35	0.28	4	0.032	5	5	1	3.83	7	4.5	0.65	4.9	0.29	1.5	7.4	3.2	4.6	5.2	0	0	0	0	0	0	0	0	0.152	0	0	0	0	0	0	0	0	0	0	0	0.00221	0	0	0	0.0754	0	0	0	0	0	0	0	0	0	2.96e-07	0	0	0	0	0	0	0	0	0	0	0	0.00161	0	0	0	0.0173	0	0	0	0	0	0	23.1801666195932	-0.539525786251365	6.014	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.152	0.152	0	0	0	1	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	59.6	1e+06	52	1e+06	1e+06	10.9	48.2	NA	NA	NA	2.33	1.75	0.839	2.45	0.0761	1.7	5.29	1.93	34.6	13	118	7.83	5.47	57.1	91.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	77	18.4	6.25	34.4	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.98374450548153	-100	-0.8689118770593	-100	-100	1.45080394223437	-0.756250704699
C119539	 119-53-9	Benzoin (2-Hydroxy-1,2-diphenylethan-1-one)	Benzoin		phenyl-phenyl [COC] alcohol	Flavor ingredient/antiseptic	125	3	0.024	3	0.024	5	0	0	4.06	6.3	4.1	0.066	3	0.29	0.71	11	2.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18.4911432297781	NA	2.338	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.62	0.393	6.52	6.81	8.59	4.33	0.145	0.1	10.5	5.91	4.63	4.95	14.4	7.85	3.83	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C119619	 119-61-9	Benzophenone (Methanone, diphenyl-)	Benzophenone		phenyl-phenyl [CO]	Flavor ingredient/chemical reactant	632	14	0.022	14	0.022	23	0	0	3.95	6	4.5	0.39	3	0.29	0.67	10	2	NA	NA	0.0363	0	0	0	0	0.109	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0386	0	0	0.00197	0	0	0.0363	0	0	0	0	0.109	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0386	0	0	0.00197	0	0	0	0	0	0	0	13.0115096309547	5.51847335460773	3.284	1	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	6	3	0.109	0.0727	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	37.8	42.6	33.3	1e+06	1e+06	1e+06	26.9	40.2	1e+06	36.3	1e+06	1e+06	1e+06	NA	NA	NA	20.6	0.507	52.8	27.2	35.9	14	0.82	0.494	73.5	45.7	3.29	60.1	7.97	2.2	5.27	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	92	100	38.3	46	-100	-100	-100	-100	-100	5.39181067044056	5.21432960691285	5.57999084670458	-100	-100	-100	5.45684873464814	5.46268228338996	-100	6.0051779855503	-100	-100	-100
C119642	 119-64-2	1,2,3,4-Tetrahydronaphthalene (Tetralin)	Tetralin		phenyl	Solvent	125	2	0.016	2	0.016	5	0	0	4.43	4.7	4.6	0.23	3	0.29	0	6	0.31	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.15	0	0	0	0	0	0	0	0	2.08e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.15	0	0	0	0	0	0	0	15.0352861031873	5.98486800746362	3.465	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	36.8	1e+06	1e+06	1e+06	NA	NA	NA	2.11	0.253	4.91	1.56	2.23	3.29	0.362	0.394	4.08	0.0555	3.39	40.2	15.2	8.08	7.5	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	93.6	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.98486800746362	-100	-100	-100
C119904	 119-90-4	3,3'-Dimethoxybenzidine (o-Dianisidine)	3,3'-Dimethoxybenzidine		aniline-aniline phenoxy	Chemical intermediate (dyes)	633	27	0.043	0	0	23	2	0.087	4.2	5.7	4.6	0.43	5	0.29	0.52	2.5	1.5	4.8	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.8	0	0	0	4.27	8.82946334159569	-0.86838780483031	2.071	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.481	1.24	6.55	1.66	2.13	0.786	1.25	0.128	24.3	13.5	1.06	1.6	1.26	11	20.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.86838780483031	-100	-100	-100	-100	-100	-100
C119937	 119-93-7	3,3'-Dimethylbenzidine (o-Tolidine)	3,3'-Dimethylbenzidine		aniline-aniline	Chemical intermediate (dyes)	633	21	0.033	21	0.033	23	1	0.043	3.88	7.6	4.7	0.48	3	0.29	2	16	3.7	4.8	4.8	0.0351	0	0	0	0	0.0668	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0616	0	0.000464	0	0	0	0.0351	0	0	0	0	0.0668	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0616	0	0.000464	0	0	0	0	0	0	42.4	0	2.65779740076382	7.37152208111	2.109	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	7	5	0.0668	0.0317	0	1	1	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	41.1	1e+06	45.1	1e+06	40.1	1e+06	7.6	12.1	26.3	1e+06	0.0244	1e+06	1e+06	NA	NA	NA	15.1	0.647	44.6	6.7	37.9	7.07	34.4	21.6	71.8	58.1	42.2	33.9	188	2.43	18.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	75.8	91.8	100	76.5	91.8	-100	-100	-100	-100	-100	5.26754807337402	-100	5.1296637811986	-100	5.30411731740648	-100	6.73923698863687	6.86152795693468	6.48360023692625	-100	15.8149602132931	-100	-100
C1191500	 1191-50-0	Sodium tetradecyl sulfate	Sodium tetradecyl sulfate		sulfuric acid alkyl	Surfactant	632	83	0.13	7	0.011	23	7	0.3	3.74	5.8	4.8	0.31	4.8	0.29	-0.011	3.6	2.1	4.5	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.44532611104582	NA	4.231	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.38	0.353	0.437	0.896	1.69	0.529	0.685	0.486	1.99	9.49	4.86	3.45	22.6	13.8	2.48	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1192525	 1192-52-5	4,5-Dichloro-3H-1,2-dithiol-3-one (4,5-Dichloro-1,2-dithio-3-one) (4,5-Dichloro-1,2-dithiacyclopentenone)	4,5-Dichloro-3H-1,2-dithiol-3-one		thiazole one chloro	Mictobicide	138	19	0.14	1	0.0072	5	2	0.4	4.32	7	4.5	0.2	4.6	0.29	2.9	8.2	2.7	4.3	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.125	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.52e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.69178079952948	2.58623979084125	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.78	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.52	14.9	0.0217	33	1.83	7.04	9.69	6.23	8.66	4.96	12.6	1.89	19.7	19.1	15	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	2.58623979084125	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1194656	 1194-65-6	Dichlobenil	Dichlobenil		phenyl halide nitrile	Herbicide	736	6	0.0082	6	0.0082	24	0	0	4.24	5.9	4.7	0.51	3	0.29	0.69	9.9	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.68537790866458	NA	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.74	1.1	6.88	1.72	0.458	1.57	0.522	0.326	8.42	11.6	1.41	2.68	16.1	4.46	12.2	NA	NA	NA	100	100	100	100	100	100	100	100	3.59	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C119446683	 119446-68-3	Difenoconazole	Difenoconazole	Sterol synthesis	conazole (triazoles)	Fungicide	736	110	0.15	32	0.043	24	17	0.71	3.72	7.9	4.7	0.24	4.6	0.29	1.4	11	4.2	3.9	5.4	0	0	0	0	0	0	0	0	0.32	0	0	0	0	0	0	0	0	0	0	0	0.00265	0	0	0	0.00888	0.0129	0	0	0	0	0	0	0	0	0.085	0	0	0	0	0	0	0	0	0	0	0	0.00265	0	0	0	0.00888	0.0129	0	62.9	0	0	31.4	7.86777200574674	-5	4.817	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.32	0.32	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.18	1e+06	1e+06	1e+06	1e+06	19.7	8.75	NA	NA	NA	0.795	0.806	2.85	0.0706	0.886	0.899	11.2	0.0467	20.4	17.1	11.3	3.21	23.9	85.6	96.7	NA	NA	NA	100	100	100	100	100	100	100	100	6.33	6.33	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.3542854279671	2.55916414591707
C119515387	 119515-38-7	Icaridin (1-Piperidinecarboxylic acid, 2-(2-hydroxyethyl)-, 1-methylpropyl ester) (Picaridin)	Icaridin		piperidine carboxylic acid	Insect repellant	736	6	0.0082	6	0.0082	24	1	0.042	4.72	5.9	5.4	0.54	3	0.29	-0.19	9.9	1.2	5.1	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00494809549482813	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.97	0.822	3.99	1.61	2.96	0.49	1.67	0.375	8.24	8.39	1.78	4.77	6.91	4.3	12.7	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C120127	 120-12-7	Anthracene	Anthracene		PAH	Chemical intermediate (dyes)/natural product	632	10	0.016	10	0.016	23	0	0	3.82	5.7	4.8	0.49	3	0.29	-0.27	9.1	1.8	NA	NA	0.0107	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0511	0	0	0.162	0	0	0.0107	0	0	0	0	5.1e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0511	0	0	0.162	0	0	0	0	0	0	0	13.7926279846223	6.95749367437547	NA	0	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	2	2	0.0107	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.86	1e+06	1e+06	21.5	1e+06	1e+06	1e+06	NA	NA	NA	0.529	0.922	8.66	18.9	10.9	20.7	2.44	1.14	26.6	12.2	0.96	46.6	15.9	3.54	5.71	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.13220914833336	-100	-100	6.78277820041757	-100	-100	-100
C120149	 120-14-9	Veratraldehyde (3,4-Dimethoxybenzaldehyde)	Veratraldehyde		phenol ethoxylate aldehyde	Flavor ingredient	125	3	0.024	3	0.024	5	0	0	4.07	4.8	4.6	0.34	3	0.29	-0.46	6.3	0.78	NA	NA	0.0446	0	0	0	0	0.0935	0	0.0834	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0312	0	0	0	0	0.0446	0	0	0	0	0.0935	0	0.0834	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0312	0	0	0	0	0	0	0	33.1	0	15.4506473486041	5.87569742527122	1.293	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0935	0.0489	0	0	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	59.1	14.4	1e+06	1e+06	14.2	1e+06	1e+06	NA	NA	NA	0.898	0.637	1.59	2.23	1.88	0.199	2.75	4.39	62.2	84.4	0.855	18.8	85.3	2.34	9.33	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.68801552798395	6.57592567265691	-100	-100	6.36315107517281	-100	-100
C120183	 120-18-3	Naphthalene-2-sulfonic acid (2-Naphthalenesulfonic acid)	Naphthalene-2-sulfonic acid		naphthalene sulfuric acid	Detergents	125	6	0.048	6	0.048	5	0	0	4.39	6.3	4.5	0.15	3	0.29	1.4	11	1.9	NA	NA	0.000721	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.11	0	0	0	0	0	0	0.000721	0	0	0	2.1e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.11	0	0	0	0	0	0	0	0	0	10.6	0	11.303134479014	6.56152166130481	1.587	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.000721	0	0	0	1	0	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.06	1e+06	1e+06	1e+06	1e+06	26.5	1e+06	1e+06	NA	NA	NA	14.8	1.49	2.29	2.86	2.54	2.01	23.2	49.9	8.86	1.52	1.08	1.7	39.3	3.53	6.57	NA	NA	NA	100	100	100	100	100	100	100	100	182	182	69.8	83.8	91	69.8	83.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.68616091052326	-100	-100	-100	-100	5.43688241208636	-100	-100
C120321	 120-32-1	Clorophene (o-Benzyl-p-chlorophenol) (2-Benzyl-4-chlorophenol)	Clorophene		phenol-phenyl [C] halide	Microbicide	764	191	0.25	4	0.0052	26	23	0.88	3.71	5.8	4.7	0.23	4.6	0.29	0.26	4.1	2.1	4	5.1	0.0302	0.0766	0.0209	0	0	0.024	0	0	0	0	0.00119	0.00547	0	0	0	0	0.0229	0	0	0	0	0.0212	0	0	0	0	0.00401	0	0.00777	0	0	0.0163	0	0	0	0	0.00119	0.00547	0	0	0	0	0.0162	0	0	0	1.89e-06	0.0212	0	0	0	0	0	0	41.9	0	14	19.062222502844	1.2206805994601	3.902	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	10	4	0.0766	0.0464	1	1	0	1	0	0	1	13 Weak active or BAI other	0	0	21.5	21.7	13.8	12.5	1e+06	12.7	3.58	11.6	1e+06	1e+06	1e+06	26.3	4.52	1e+06	1e+06	1e+06	39.5	1e+06	50.7	84.4	53.6	28	1.46	74.2	27.2	63.2	24.4	0.771	0.592	119	34.9	1.84	6.75	11.6	81.5	10.3	50	50.5	50	30	100	30	100	30	100	100	100	202	202	38.3	46	6.31	76.7	46	-0.361340767911434	-0.37508749802035	0.29692369797615	1.57894711950531	-100	1.55538097002378	3.43528557043453	1.68988440451714	-100	-100	-100	0.759505963408121	3.20328797697776	-100	-100	-100	0.424018557690034	-100
C120365	 120-36-5	Dichlorprop (alpha-(2,4-Dichlorophenoxy)propionic acid)  (2-4-DP)	Dichlorprop		phenol ethoxylate carboxylic acid halide	Herbicide	736	5	0.0068	5	0.0068	24	0	0	4.21	4.5	4.3	0.16	3	0.29	0.18	5.2	0.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.80575226730031	NA	2.867	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.46	0.216	7.86	1.06	1.28	1.73	0.518	0.201	7.38	15.3	0.76	2.79	19.6	9.75	5.83	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C120467	 120-46-7	1,3-Diphenyl-1,3-propanedione	1,3-Diphenyl-1,3-propanedione		phenyl-phenyl [COCCO]	plastics additive	125	30	0.24	30	0.24	5	1	0.2	3.91	5.2	4.3	0.46	3	0.29	0.6	7.7	1.3	5.2	5.2	0.0485	0	0	0	0	0.0111	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00708	0	0.204	0	0	0	0	0	0	0	0.00243	2.02e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00708	0	0.0363	0	0	0	0	0	0	0	14.7208430577976	7.28767509089918	2.381	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0485	0	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	37.7	1e+06	1e+06	1e+06	1e+06	1e+06	9.96	7.35	1e+06	6.59	1e+06	1e+06	1e+06	NA	NA	NA	10.1	1.46	43.5	3.06	18.7	1.73	0.13	20.6	44.6	32	7.8	102	10.1	18.2	4.97	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	89.6	108	100	89.6	108	-100	-100	-100	-100	-100	5.39574348398447	-100	-100	-100	-100	-100	7.24431039753234	7.97228653607498	-100	8.53835994600493	-100	-100	-100
C120478	 120-47-8	Ethylparaben (ethyl 4-hydroxybenzoate)	Ethylparaben		paraben	Microbicide	633	13	0.021	13	0.021	23	0	0	4.12	5.8	4.5	0.19	3	0.29	1.8	9.5	1.7	NA	NA	0.214	0	0	0.00215	0	0.000228	0	0.0543	0	0	0	0	0	0	0.00585	0.00238	0	0.00018	0	0	0.0224	0	0	0.0046	0	0	0.214	0	0	0.00215	0	0.000228	0	0.0543	0	0	0	0	0	0	0.00585	0.00238	2.46e-05	0.00018	0	0	0.0224	0	0	0.0046	0	0	56.2	0	0	29	28.4	14.5965677663203	5.81309563431493	2.403	3	2	-3.22	1	1	-3.523	0	0	-10000	0	0	-10000	11	4	0.214	0	0	1	0	1	1	1	0	23 ER Agonist	0	0	1e+06	1e+06	1e+06	41.8	47.4	25.2	27.2	31.1	30.3	1e+06	1e+06	23.7	32	76.7	20	7.44	1e+06	1e+06	NA	NA	NA	61.4	56.7	128	124	87.8	106	3.36	1.81	69.2	52.8	9.54	101	67.1	7.17	10	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	46	100	38.3	46	-100	-100	-100	5.24247521278119	5.05581800082715	5.9937788658819	5.88039277346587	5.6814651072153	5.72015488611702	-100	-100	5.39974029993402	5.8627562803295	4.89454541394292	6.89014807583629	7.3227770611331	-100	-100
C120514	 120-51-4	Benzyl benzoate (Benzoic acid, phenylmethyl ester)	Benzyl benzoate		phenyl carboxylate	chemical additive/Drug	125	5	0.04	5	0.04	5	0	0	3.83	4.5	4.4	0.074	3	0.29	-1.4	5	0.62	NA	NA	0.000698	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00772	0	0	0	0	0	0.0662	0	0	0	0	0	0.000698	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00772	0	0	0	0	0	0.0662	0	0	0	0	0	8.2	0	0	0	2.73	9.03002414986722	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.000698	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	43.3	1e+06	38.5	1e+06	1e+06	1e+06	49.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	24	1.57	92.7	15.1	49.5	10.3	0.208	0.105	22	7.46	0.566	7.44	20.2	2.86	3.22	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	5.1901324386626	-100	5.36456887411551	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C120558	 120-55-8	Diethylene glycol dibenzoate (Ethanol, 2,2'-oxybis-, dibenzoate)	Diethylene glycol dibenzoate		phenyl carboxylate alkoxy	Plasticizer	632	8	0.013	3	0.0047	23	3	0.13	4.44	6	5.2	0.82	4.7	0.29	-0.095	4.2	1.5	4.7	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0335	0	0	0	0	0	0	0	0	6.7e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.58e-06	0	0	7.27	0	0	0	2.42	7.29491858964787	0.09807581962705	3.295	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	36.1	1e+06	1e+06	1e+06	NA	NA	NA	13.1	2.43	14	16.6	7.89	6.66	0.464	0.487	7.21	3.49	0.421	36.5	9.06	8.41	5.99	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	91.8	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.09807581962705	-100	-100	-100
C120569	 120-56-9	Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-, dibenzoate	Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-, dibenzoate		phenyl carboxylate alkoxy	plastics/sealant	125	4	0.032	4	0.032	5	0	0	4.16	5.8	5.2	0.48	3	0.29	-0.53	9.4	1.6	NA	NA	0.0163	0	0	0	0	0.156	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000771	0.0335	0	0	0	0	0.0163	0	0	0	0	0.156	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000771	0.0335	0	0	0	0	0	0	0	14.9	0	7.26445155768918	8.81540922609241	3.297	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.156	0.1397	0	0	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.09	0.773	1e+06	1e+06	7.69	1e+06	1e+06	NA	NA	NA	2.99	0.837	8.59	5.37	1.49	2.42	0.695	0.237	102	111	4.23	6.96	55.4	6.03	5.21	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.69209908092477	10.4804186671178	-100	-100	7.27370993023466	-100	-100
C120616	 120-61-6	Dimethyl terephthalate (DMT) (1,4-Benzenedicarboxylic acid, dimethyl ester)	Dimethyl terephthalate		phthalate tere	Industrial reactant	632	2	0.0032	2	0.0032	23	0	0	5.49	6.6	6	0.82	3	0.29	0	12	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.6843760234178	NA	0.882	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.00851	1.86	0.441	0.632	0.242	0.241	0.0696	0.595	6.35	2.98	1.56	7.66	5.27	11.6	4.74	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C120650	 120-65-0	2-((Dimethylamino)methyl)phenol	2-((Dimethylamino)methyl)phenol		phenol amine	Unclassified	125	2	0.016	2	0.016	5	0	0	4.24	5.4	4.8	0.82	3	0.29	-2.5e-15	8	1.1	NA	NA	0	0	0	0	0	0	0	0.383	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.383	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	47	0	10.8690952811709	8.08249821246893	1.404	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.383	0.383	0	0	0	0	0	1	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.46	1e+06	1e+06	NA	NA	NA	0.572	0.152	2.26	2.29	0.134	2.16	0.0257	0.142	13.5	7.42	1.15	15.6	123	3.58	7.91	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.08249821246893	-100	-100
C120718	 120-71-8	2-Methoxy-5-methylaniline (p-Cresidine) (Benzenamine, 2-methoxy-5-methyl-) (2-Methoxy-5-methyl-phenylamine)	2-Methoxy-5-methylaniline		aniline alkoxy	Chemical intermediate (dyes)	632	5	0.0079	5	0.0079	23	0	0	4.09	5.2	5.1	0.22	3	0.29	-1.3	7.6	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.22660460440373	NA	1.728	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.23	0.425	1.41	4.48	2.74	11.2	0.174	0.138	11.3	0.113	2.01	6.48	21.3	6.76	15	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C120729	 120-72-9	Indole	Indole		benzopyrole	Flavor/Chemical reagent, intermediate	125	5	0.04	5	0.04	5	0	0	4.35	4.7	4.5	0.17	3	0.29	0.25	6	0.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.085	0	0	0	0	0	0	0	0	0	0	5.87e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.085	0	0	0	0	0	0	0	0	0	0	0.872980375278996	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	9.03	0.501	0.339	0.42	5.08	2.44	0.856	0.415	24.7	10.9	1.44	4.27	15.5	3.88	4.12	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C120809	 120-80-9	Catechol (1,2-Benzenediol) (Pyrocatechol)	Catechol		phenol-2	Antioxidant/chemical reactant	632	45	0.071	1	0.0016	23	10	0.43	3.72	5.9	4.9	0.64	4.9	0.29	-0.37	3.2	2.2	4	5.3	0	0	0	0	0	0.0395	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0494	0	0	0	0	0	0	0	0	0	0.000292	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0138	0	0	0	0	0	0	0	0	0	15.9865109568887	-1.42168987977003	0.797	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0395	0.0395	0	0	0	1	1	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	57.2	23	52.4	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.71	2.16	11.8	2.32	12.1	0.414	0.391	0.466	57.7	91.5	128	16.5	22.2	2.68	10.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	77.4	92	25	15.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-2.07890244452337	-1.03412043432489	-1.15204676046182	-100	-100	-100	-100
C120821	 120-82-1	1,2,4-Trichlorobenzene	1,2,4-Trichlorobenzene		phenyl halide	dielectric fluid/Chemical intermediate	632	1	0.0016	1	0.0016	23	0	0	4.58	4.6	4.6	0	3	0.29	NA	5.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.29790180958501	NA	2.928	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.59	0.755	2.33	0.267	1.91	1.44	1.02	0.251	5.99	2.79	1.27	0.57	23.5	2.74	3.75	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C120832	 120-83-2	2,4-Dichlorophenol (DCP) (Phenol, 2,4-dichloro-)	2,4-Dichlorophenol		phenol halide	chemical reactant	632	13	0.021	13	0.021	23	0	0	4.03	6.3	4.7	0.72	3	0.29	0.75	11	2.3	NA	NA	0.000758	0	0	0	0	0.0755	0	0	0	0	0	0	0	0	0	0	0.00175	0	0	0	0.0147	0.00907	0	0	0	0	0.000758	0	0	5.15e-05	0	0.0755	0	0	0	0	0	0	0	0	0	0	0.00175	0	0	0	0.0147	0.00907	0	0	0	0	0	0	0	0	0	15.6575921947731	4.9042978157758	2.832	1	0	-10000	1	1	-3.125	0	0	-10000	0	0	-10000	4	2	0.0755	0.074742	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	46	1e+06	41.2	1e+06	1e+06	1e+06	40	79	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.96	0.484	29.3	4.22	28.6	6.17	1.58	0.509	67.3	51.7	1.23	3.9	-3.1	6.57	4.09	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.10032863097398	-100	5.26394020709141	-100	-100	-100	4.70546151304415	4.54746091199364	-100	-100	-100	-100	-100
C120923	 120-92-3	Cyclopentanone	Cyclopentanone		ketone cycloalkyl	Chemical intermediate	125	2	0.016	2	0.016	5	0	0	4.43	4.8	4.6	0.29	3	0.29	0	6.2	0.39	NA	NA	0	0	0	0	0.0194	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0308	0	0	0	0	0	0	0	0	0	0	0	0.0194	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0308	1.62e-06	0	0	0	0	0	0	0	0	0	0	0	1.58902246936574	6.09579285200587	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0194	0.0194	0	0	1	0	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	15	36.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.59	18.3	3.29	6.23	0.279	2.49	28.6	92.8	2.78	2.39	0.304	5.87	11.6	7.64	11.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.76399893508941	5.42758676892233	-100	-100	-100	-100	-100	-100	-100
C120956	 120-95-6	2,4-Bis(2-methylbutan-2-yl)phenol (Phenol, 2,4-bis(1,1-dimethylpropyl)-) (2,4-Di-tert-amylphenol)	2,4-Bis(2-methylbutan-2-yl)phenol		phenol alkyl	Chemical intermediate	632	115	0.18	3	0.0047	23	18	0.78	3.8	6.7	4.8	0.36	4.9	0.29	1.3	6.3	2.9	4.3	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00201	0	0	0	0	0.128	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	23.1498615679327	-0.591351296891405	4.478	1	0	-5000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.3	1e+06	1e+06	1e+06	1e+06	1e+06	47.9	NA	NA	NA	1.5	1.5	20.5	6.19	23.3	12.1	11.5	0.253	101	4.68	2.37	3.17	1.11	12.1	63.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.44709086845075	-100	-100	-100	-100	-100	-0.73561172533206
C120068373	 120068-37-3	Fipronil	Fipronil	GABRAx [ GABRA1 ]	thiazole nitrole chloride	Insecticide	736	73	0.099	2	0.0027	24	14	0.58	3.81	6.4	4.6	0.19	4.7	0.29	1.6	5.9	2.6	3.8	5.7	0	0	0	0	0	0	0	0	0.244	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0319	0	0	0	0	0	0	0	0	0.023	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0381	0	0	0	0	0	0.0629292607813124	1.53925512553738	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.244	0.244	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20.9	1e+06	1e+06	1e+06	1e+06	16.2	8.57	NA	NA	NA	2.86	0.474	0.862	0.0803	1.73	0.672	2.44	4.8	32.5	14.6	1.99	3.6	6.35	56.4	86.4	NA	NA	NA	100	100	100	100	100	100	100	100	57.9	19.1	38.3	46	25.1	77	92.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.887731430862654	-100	-100	-100	-100	1.39235072640219	2.33768321934729
C120116883	 120116-88-3	Cyazofamid	Cyazofamid	Mitochondria	thiazole nitrole chloride	Fungicide	736	90	0.12	9	0.012	24	15	0.62	3.75	6	4.9	0.3	4.6	0.29	0.046	4.7	2.3	3.9	4.9	0	0	0	0	0	0	0	0.00068	0.152	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00842	0	0	0	0	0	0	0	0	0	0.000197	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00387	0	0	50.3	0	28.3	25.2	0.0563136721049203	0.558616727705508	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.152	0.152	0	0	0	0	0	1	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	12.4	28.8	48.7	NA	NA	NA	1.56	0.16	1.35	0.16	0.115	0.285	0.128	0.496	13.9	15.4	11.4	1.85	63.6	64.5	93.1	NA	NA	NA	100	100	100	100	100	100	100	100	23.8	23.8	76.6	41.1	25	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.962312425196185	0.746711292844769	-0.03317353492443
C120511731	 120511-73-1	Anastrozole	Anastrozole	CYP19A1	conazole (triazoles)	Pharmaceutical	125	7	0.056	7	0.056	5	0	0	4.68	6.8	5.2	0.66	3	0.29	0.9	13	2.1	NA	NA	0.0176	0	0.102	0	0	0	0.000124	0.00286	0	0	0	0.102	0	0	0	0	0	0	0	0	0	0	0	0.00176	0	0	0.0176	0	0.102	0	0	0	0.000124	0.00286	0	0	0	0.102	0	0	0	0	0	0	0	0	0	0	0	0.00176	0	0	0	0	0	15.8	0	0.847753600882241	7.338155727078	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.102	0.0844	1	0	0	0	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	5.19	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	14.9	6.68	1e+06	1e+06	NA	NA	94	0.945	1.32	0.587	3.07	2.62	1.75	14.1	9.31	6.37	2.11	1.45	42.9	26.8	2.92	12.8	NA	NA	17	100	100	100	100	100	100	100	100	68	68	38.3	31.3	22.8	38.3	46	-100	-100	7.20453429496951	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.32718202178514	7.48275086447935	-100	-100
C121006	 121-00-6	2-tert-Butyl-4-methoxyphenol (3-tert-Butyl-4-hydroxyanisole)	2-tert-Butyl-4-methoxyphenol		phenol alkoxy	Oxidation inhibitor/preservative	633	30	0.047	0	0	23	2	0.087	3.87	5.5	4.4	0.48	4.6	0.29	0.39	3	1.6	4.5	4.7	0.022	0	0	0.0395	0	0	0	0	0	0	0	0	0	0	0	0.00311	0.0216	0.0065	0	0	0.0205	0	0	0	0	0	0	0	0	0	0	3.34e-06	0	0	0	0	0	0	0	0	0	0.000393	0.00116	0.000382	0	0	0.00352	0	0	0	0	0	10.7	0	0	0	3.56	19.7880391257951	-0.151220010368117	2.95	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	2	0.0395	0.0175	0	1	0	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	43.5	40.6	38.2	43.6	1e+06	1e+06	26.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.191	1.87	42.2	27.2	56.1	54	0.619	0.163	45.2	8.15	2.93	2.34	35.6	0.922	20.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-0.342450128881764	-0.24002081124924	-0.149558137562389	-0.345859168828909	-100	-100	0.321788194681718	-100	-100	-100	-100	-100	-100
C121142	 121-14-2	2,4-Dinitrotoluene (Benzene, 1-methyl-2,4-dinitro-)	2,4-Dinitrotoluene		phenyl nitro di	Chemical intermediate	632	6	0.0095	6	0.0095	23	0	0	4.8	5.4	5	0.32	3	0.29	0.16	8.2	0.61	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.754427194482961	NA	1.022	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.71	0.757	7.89	1.28	3.87	2.35	4.51	0.613	17.3	3.01	1.73	1.94	32	5.74	6.55	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C121324	 121-32-4	3-Ethoxy-4-hydroxybenzaldehyde (Ethyl vanillin)	3-Ethoxy-4-hydroxybenzaldehyde		phenol alkoxy aldehyde	Flavor/Fragrance/chemical reactant	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.7611795523422	NA	0.577	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.79	0.826	2.68	2.78	0.0909	9.82	0.437	0.284	1.42	7.38	2.48	4.48	9.8	3.06	4.54	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C121335	 121-33-5	4-Hydroxy-3-methoxybenzaldehyde (Vanillin)	4-Hydroxy-3-methoxybenzaldehyde		phenol alkoxy aldehyde	Flavor/Fragrance/natural product	632	5	0.0079	5	0.0079	23	0	0	4.4	5.4	4.5	0.2	3	0.29	0.39	8.3	1	NA	NA	0.000873	0	0.0375	0	0	0	0	0	0	0	0.0375	0	0	0	0	0	0	0	0	0	0.0034	0	0	0	0	0	0.000873	0	0.0375	0	0	7.72e-05	0	0	0	0	0.0375	0	0	0	0	0	0	0	0	0	0.0034	0	0	0	0	0	0	0	0	0	0	17.0410214912901	-5	1.1	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0375	0.036627	1	0	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	29.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	79.4	NA	2.2	0.994	0.99	1.54	0.145	0.196	0.051	0.136	26.3	8	4.35	6.12	21.5	3.96	21.8	NA	50	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	38.3	46	-100	4.63992166572079	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C121391	 121-39-1	Ethyl 3-phenylglycidate	Ethyl 3-phenylglycidate		phenyl carboxylate epoxide	Flavor/Fragrance	125	2	0.016	2	0.016	5	0	0	4.5	5	4.7	0.34	3	0.29	0	6.7	0.46	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0969	0	0	0	0	0	0	0	0	0	0	0	4.44e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0969	0	0	0	0	0	0	0	0	0	0	0	0	7.02620414362554	7.2380245992102	1.713	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.671	0.275	1.84	0.543	0.205	1.9	43.3	0.117	3.68	2.88	2.97	3.08	17.6	8.78	20.5	NA	NA	NA	100	100	100	100	100	100	30	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.2380245992102	-100	-100	-100	-100	-100	-100	-100	-100
C121697	 121-69-7	N,N-Dimethylaniline (Benzenamine, N,N-dimethyl-) (Dimethyl-phenyl-amine)	N,N-Dimethylaniline		aniline alkylate	chemical reactant	632	4	0.0063	4	0.0063	23	0	0	4.34	4.9	4.7	0.22	3	0.29	-0.38	6.4	0.52	NA	NA	0	0	0	0	0	0	0.000532	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.181	0	0	0	0	0	0	0	0	0.000532	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.181	0	0	0	0	0	0	0	0.00900772226847545	6.03225008976755	2.312	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	2	1	0.000532	0.000532	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.2	27.5	1e+06	1e+06	1e+06	NA	NA	NA	1.28	0.627	6.9	2.29	4.58	0.0704	0.752	0.385	9.88	4.16	22.7	45.3	5.06	2.87	1.96	NA	NA	NA	100	100	100	100	100	100	100	100	207	207	78.3	93.9	104	79.4	95.2	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.6471400551638	6.41736012437131	-100	-100	-100
C121755	 121-75-5	Malathion	Malathion	ACHE	thiophosphate carboxylate	Insecticide	736	51	0.069	51	0.069	24	1	0.042	3.81	7.7	5	1	3	0.29	0.85	16	3.9	4.9	4.9	0	0	0	0	0	0.0197	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0591	0	0	0	0	0	0	0	0	0	0	0.0197	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0591	0	0	0	0	0	0	0	0	0	0	0.00846114002091184	4.48319305500202	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0197	0.0197	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	61.8	67.7	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.71	0.926	3.91	0.452	1.88	0.526	0.838	0.396	69.2	43.5	4	14.3	16.5	1.79	16.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.52398172610494	4.4424043838991	-100	-100	-100	-100	-100
C121799	 121-79-9	Propyl gallate (PG) (Benzoic acid, 3,4,5-trihydroxy-, propyl ester)	Propyl gallate		gallate	antioxidant	632	43	0.068	4	0.0063	23	6	0.26	3.74	7	4.8	0.44	4.9	0.29	1.2	7.2	3.3	4.7	5.1	0.149	0	0	0.00049	0	0.0191	0	0	0	0	0	0	0	0	0	0	0.00607	0	0	0	0.0294	0	0	0	0	0	0.000337	0	0	0	0	0.00434	0	0	0	0	0	0	0	0	0	0	0.00607	0	0	0	0.0644	0	0	0	0	0	18	0	0	0	5.99	14.1657383983745	-0.114565359679201	0.345	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	3	0.149	0	0	1	0	1	1	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	36.4	1e+06	36.8	14.5	25.6	13.2	1e+06	1e+06	12.9	10.9	22.3	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	42.1	2.3	113	46.5	98.7	27.3	3.64	0.0671	108	44.3	78.7	30.7	4.13	5.33	8.16	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.4	46	100	38.3	46	-100	-100	-100	-1.03497211207803	-100	-1.05119780631054	0.331516966130068	-0.512415156993982	0.470971550382565	-100	-100	-0.2916371734456	0.925485415295901	0.245725439586014	-100	-100	-100	-100
C121915	 121-91-5	1,3-Benzenedicarboxylic acid (Isophthalic acid)	1,3-Benzenedicarboxylic acid		phenyl carboxylic acid di	chemical reactant	632	3	0.0047	3	0.0047	23	0	0	5.36	6.3	5.8	0.69	3	0.29	0.012	11	0.95	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.2518553588828	NA	0.661	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.261	1.77	4.68	0.821	0.264	1.74	0.443	0.718	4.85	1.3	2.23	13.7	13.1	12.1	6.33	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C12108133	 12108-13-3	Manganese, tricarbonyl[(1,2,3,4,5-.eta.)-1-methyl-2,4-cyclopentadien-1-yl]-	Manganese, tricarbonyl[(1,2,3,4,5-.eta.)-1-methyl-2,4-cyclopentadien-1-yl]-		organometallic	Additive	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.898709024937848	NA	-1.38	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.6	0.806	1.07	0.578	7.26	1.03	0.0496	0.284	2.39	4.81	4.41	8.44	15	6.04	5.11	NA	NA	NA	100	100	100	100	100	100	100	100	123	123	47.1	56.6	37.5	47.1	56.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1214397	 1214-39-7	N-Benzyladenine (6-(Benzylamino)purine) (6-Benzyl adenine)	N-Benzyladenine		phenyl-diazine [N]	Plant growth regulator	125	1	0.008	1	0.008	5	0	0	4.38	4.4	4.4	0	3	0.29	NA	4.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0779723368894098	-5	1.623	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.51	0.586	1.21	1.95	0.839	1.06	0.377	0.169	21	2.09	1.45	6.15	-8.93	1.78	36.4	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C121552612	 121552-61-2	Cyprodinil (2-Pyrimidinamine, 4-cyclopropyl-6-methyl-N-phenyl-)	Cyprodinil		phenyl-diazine [N]	Fungicide	736	66	0.09	2	0.0027	24	11	0.46	3.74	5.8	4.7	0.47	4.7	0.29	0.35	3.9	2.1	4	5.1	0.0161	0	0	0	0	0.00431	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00241	0	0.0977	0	0	0.000422	0	0	0	0	0	1.12e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00241	0	0.0909	0	0	23	0	0	0	7.66	0.11053725541829	-5	3.487	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0161	0	0	0	0	1	1	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	16.8	6.44	1e+06	9.15	1e+06	1e+06	1e+06	NA	NA	NA	6.22	0.2	13.8	0.891	23.5	1.86	1.87	0.191	37.9	26.6	2.17	62.7	2.52	3.4	11.2	NA	NA	NA	100	100	100	100	100	100	100	100	33	33	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.18681765718005	-100	-100	2.30732594143526	-100	-100	-100
C1219381	 1219-38-1	Octylparaben	Octylparaben		paraben	Microbicide	125	25	0.2	25	0.2	5	1	0.2	4.27	6	5.1	0.42	3	0.29	-0.05	10	1.7	4.3	4.3	0.381	0	0.0437	0	0	0.00113	0	0.0179	0	0	0	0.0156	0	0	0	0	0	0	0	0	0.00117	0	0	0.0107	0	0	0.17	0	0.0437	0	0	0.00113	1.92e-07	0.0179	0	0	0	0.0156	0	0	0	0	0	0	0	0	0.00117	0	0	0.0107	0	0	47.6	0	0	47	31.6	14.3511220542461	7.99156961259226	3.574	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	16	7	0.381	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	1e+06	2.6	1.77	22.8	4.9	8.89	3.74	8.4	3.83	3.65	7.03	3.97	5.04	44	4.43	1.1	53.8	1e+06	NA	70.2	82.9	182	45.7	169	114	90.6	60.2	46.2	52.9	57.6	84.9	24.7	99.5	114	98.2	8.01	NA	50	50	100	100	100	100	100	100	100	30	200	200	76.7	41	6.25	76.5	92	-100	8.2307479036257	8.8016378972792	6.14236639594627	8.42503222919599	7.54064652633917	8.82610610746786	7.62481848846469	8.79080265750323	8.86226953604436	7.88915054868436	8.10998964835531	8.19219267340875	5.71957570127253	9.1279888194205	10.1607493142526	5.4210393542157	-100
C122145	 122-14-5	Fenitrothion	Fenitrothion	ACHE	phenyl thiophosphate nitrate	Insecticide	737	65	0.088	13	0.018	24	8	0.33	4.13	7.1	4.8	0.52	4.6	0.29	1.3	8.6	3	4.3	4.8	0	0	0	0	0	0.164	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0358	0	0	0	0	0	0	0	0	0	0	0.00794	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.017	0	0	0	0	0	0	0	0	0	0	6.52731567459378	-5	3.219	1	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	2	1	0.164	0.164	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	17.9	11.3	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.12	0.161	5.66	8.15	12.1	12.5	0.627	0.298	52	23	4.11	7.41	8.69	33.4	3.05	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.886487168690113	-100	-100	-100	-100	-100	-100
C122203	 122-20-3	Triisopropanolamine (Tris(2-hydroxypropyl)amine) (Tri-isopropanolamine)	Triisopropanolamine		alcohol-3 amine	emulsifying agent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00196704704785565	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.39	0.4	2.38	0.553	1.95	0.461	0.39	0.415	12.2	7.27	0.345	15.7	12.1	6.78	6.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C122349	 122-34-9	Simazine (1,3,5-Triazine-2,4-diamine, 6-chloro-N,N'-diethyl-) (Princep)	Simazine		triazine chloro	Herbicide	736	10	0.014	10	0.014	24	0	0	4.44	5.8	4.8	0.39	3	0.29	1.2	9.7	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.15429997746444e-13	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.07	2.63	13.2	6.29	1.22	3.34	0.226	0.204	5.42	10.2	2.4	6.11	15.2	8.17	16.7	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C122394	 122-39-4	N-Phenylbenzenamine	Diphenylamine		phenyl-phenyl [N]	antioxidant/chemical reactant	736	20	0.027	20	0.027	24	1	0.042	3.82	5.4	4.5	0.54	3	0.29	0.57	8.3	1.6	4.6	4.6	0.0125	0	0	0	0	0.099	0	0	0	0	0	0	0	0	0.0193	0	0	0	0	0	0.0167	0	0	0	0	0	0.0125	0	0	0	0	0.099	0	0	0	0	0	0	0	0	0.0193	0	0	0	0	0	0.0167	0	0	0	0	0	0	0	0	0	0	0.128757985369617	5.10402033494981	3.491	1	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	4	2	0.099	0.0865	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	33.3	1e+06	43.6	1e+06	1e+06	1e+06	54.4	30.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.54	0.275	39.7	12.8	31	7.85	0.554	0.509	64.1	38.4	2.64	1.71	22.8	6.66	7.05	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.57999084670458	-100	5.17988174492732	-100	-100	-100	4.51778281837403	5.13842592979333	-100	-100	-100	-100	-100
C122407	 122-40-7	2-Benzylideneheptanal; Heptanal, 2-(phenylmethylene)-; Amyl cinnamal	Pentylcinnamaldehyde		phenyl aldehyde	Flavor/Fragrance	125	12	0.096	12	0.096	5	1	0.2	3.83	6.7	4.6	0.23	3	0.29	2	13	2.9	4.1	4.1	0	0	0	0	0	0.125	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.013	0.00401	0	0	0	0	0	0	0	0	0	0.035	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.016	0.00401	0	0	0	0	0	0	0	0	0	9.80707750691431	6.08681571212891	3.523	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.125	0.125	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	26.3	34.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.88	0.428	11.3	6.61	10.3	4.73	3.85	0.142	33.8	29.9	3.95	13.9	14.6	4.84	4.32	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.35237974949675	5.82125167476107	-100	-100	-100	-100	-100
C122429	 122-42-9	Propham (Isopropyl-N-phenyl carbamate)	Propham	Microtuble	phenyl carbamate	Herbicide	125	4	0.032	4	0.032	5	0	0	4.04	5.1	4.5	0.41	3	0.29	0.22	7.3	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.153	0	0	0	0	0	0	0	0	5.1e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.153	0	0	0	0	0	0	0	5.35033861902193e-05	6.0763871662901	1.867	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	34.6	1e+06	1e+06	1e+06	NA	NA	NA	1.91	0.306	2.62	1.06	1.35	2.55	2.48	9.01	4.42	2.48	0.667	42.7	4.74	8.42	6.61	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92.2	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.0763871662901	-100	-100	-100
C122510	 122-51-0	Ethyl orthoformate (Triethyl orthoformate)	Ethyl orthoformate		ether	chemical reactant	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00844804651642445	NA	5.27	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.8	1.04	6.08	2.87	2.16	5.92	0.3	0.176	2.17	3.79	0.609	8.94	13.5	6.89	15.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C122576	 122-57-6	Methyl styryl ketone (Benzylideneacetone) (Methyl styryl acetone) (4-Phenyl-3-buten-2-one)	Methyl styryl ketone		phenyl ketone	chemical reactant/flavoring agent	125	19	0.15	19	0.15	5	1	0.2	3.93	5.9	4.1	0.21	3	0.29	2.1	10	2	4.1	4.1	0	0	0	0	0	0.00709	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0021	0.00489	0	0	0	0	0	0	0	0	0	3.32e-08	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.67e-07	0	0	0	0	0	0	0	0	0	11.0554872395857	6.20936407074693	2.164	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00709	0.00709	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.5	32.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.237	4.57	3.06	5.65	0.219	2.23	0.63	0.426	32.6	32.4	1.81	18.5	4.69	5.71	1.71	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.45709136772425	5.9616367737696	-100	-100	-100	-100	-100
C122667	 122-66-7	1,2-Diphenylhydrazine	Hydrazobenzene		phenyl-phenyl [NN]	Chemical intermediate	632	15	0.024	15	0.024	23	1	0.043	3.72	5.6	4.3	0.4	3	0.29	0.89	8.9	1.9	4.6	4.6	0.0169	0	0	0	0	0.00326	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00942	0	0.123	0	0	0.0169	0	0	0	0	0.00326	5.46e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00942	0	0.123	0	0	31.3	0	0	0	10.4	0.272412941122148	-5	2.964	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.0169	0	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	37.4	15.5	47.6	33.4	1e+06	1e+06	1e+06	NA	NA	NA	3.31	0.676	5.47	0.254	3.61	0.309	2.62	2.68	43.1	25.6	28.6	65.7	18.4	4.57	7.94	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	77.3	92.7	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.51321532201222	-100	5.60281926406136	6.12879153292361	-100	-100	-100
C122781	 122-78-1	Phenylacetaldehyde (Benzeneacetaldehyde)	Phenylacetaldehyde		phenyl aldehyde	Chemical intermediate/flavor/fragrance	125	8	0.064	8	0.064	5	0	0	4.25	5.5	4.6	0.21	3	0.29	1.5	8.5	1.2	NA	NA	0	0	0	0	0	0.0217	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.063	0	0	0	0	0	0	0	0	0	0	0.0217	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.063	0	0	0	0	0	0	0	0	0	0	12.7196337906194	-5	1.663	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0217	0.0217	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.68	26.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.21	0.877	9.27	1.78	3.43	1.08	1.14	1.2	28	23	0.951	23.2	-10.9	9.98	3.76	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.54430564914857	-100	-100	-100	-100	-100	-100
C122883	 122-88-3	4-Chlorophenoxyacetic acid	4-Chlorophenoxyacetic acid		phenol ethoxylate carboxylic acid halide	Plant growth regulator	127	1	0.0079	1	0.0079	5	0	0	4.39	4.4	4.4	0	3	0.29	NA	4.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.73912948216917	NA	1.91	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.01	0.136	0.933	0.355	1.16	0.993	0.256	0.141	12	6.11	1.86	2.72	17	2.94	3.84	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C122996	 122-99-6	2-Phenoxyethanol (Ethylene glycol monophenyl ether)	2-Phenoxyethanol		phenol ethoxylate alcohol	Fragrance/chemical intermediate/solvent	736	4	0.0054	4	0.0054	24	0	0	4.28	5.6	4.9	0.58	3	0.29	0.17	8.9	1.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.0148006048021	NA	1.616	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.55	0.313	2.97	0.948	2.95	1.87	2.49	0.118	5.94	2.84	1.55	5.37	38.6	4.57	5.33	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C122453730	 122453-73-0	Chlorfenapyr (Pirate) (1H-Pyrrole-3-carbonitrile, 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-)	Chlorfenapyr		phenyl-pyrole ether halide nitrile fluoride	Insecticide	127	34	0.27	1	0.0079	5	4	0.8	3.83	7.3	5.6	0.69	5.8	0.29	-0.24	5.3	3.5	4.7	6.3	0	0.0761	0	0	0	0	0	0	0	0	0	0	0	0	0.00196	0	0	0	0	0	0	0	0	0	0	0.0367	0	0	0	0	0	0	0	0	1.19e-06	0	0	0	0	0	0.000306	0	0	0	0	0	0	0	0	0	0	0.00565	0	40.2	0	0	20.1	0.125109304751506	-0.164655886118837	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0761	0.0761	0	1	0	0	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	18.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.673	3.63	NA	NA	NA	15.4	0.197	114	7.39	23.3	1.33	0.139	2.27	8.7	3.23	14.1	0.932	9.54	40.9	113	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	15.6	1.37	92	-100	-100	-100	-100	-100	-2.96858098533989	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.48829278422105	-0.0136794572376699
C122836355	 122836-35-5	Sulfentrazone	Sulfentrazone	PPO	sulfonanilide triazolopyrimidine	Herbicide	736	14	0.019	14	0.019	24	0	0	4.44	5.8	5.2	0.72	3	0.29	-0.13	9.7	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00828968321360521	NA	2.061	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.225	0.914	3.87	0.807	1.93	0.104	3.01	0.188	7.88	7.92	0.738	7.33	8.67	7.21	11.5	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C123002	 123-00-2	4-Morpholinepropanamine	4-Morpholinepropanamine		morpholine	Chemical intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.25811899053191e-10	NA	-0.522	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.411	0.808	1.38	1.17	0.921	0.409	0.0788	0.0489	13	3.34	1.16	0.276	0.513	2.96	3.35	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.6	91.9	100	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C123057	 123-05-7	2-Ethylhexanal	2-Ethylhexanal		ketone	disinfectant/chemical intermediate	125	1	0.008	1	0.008	5	0	0	4.72	4.7	4.7	0	3	0.29	NA	5.9	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.29800365625377	NA	2.073	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.2	0.52	0.221	2.3	0.228	0.556	0.76	0.239	6.64	2.9	0.333	9.11	2.85	5.13	2.76	NA	NA	NA	100	100	100	100	100	100	100	100	209	69.7	80.1	96.1	104	80.1	96.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C123079	 123-07-9	4-Ethylphenol	4-Ethylphenol		phenol alkyl	Flavor/chemical reactant	125	3	0.024	3	0.024	5	0	0	4.07	5	4.4	0.42	3	0.29	0.42	6.8	0.91	NA	NA	0.000406	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000101	0	0	0	0	0	0.128	0	0	0	0	0	0.000406	0	0	0	0	1.33e-06	0	0	0	0	0	0	0	0	0.000101	0	0	0	0	0	0.128	0	0	0	0	0	0	0	0	0	0	20.3280580267474	4.91532086695052	2.096	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.000406	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	44.5	1e+06	1e+06	1e+06	1e+06	1e+06	62.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.17	0.885	37	13.7	15.6	9.89	3.39	7.4	67.9	15.6	0.697	11.5	5.79	11.6	4.03	NA	NA	NA	100	100	100	100	100	100	100	100	202	202	77.4	92.9	101	77.4	92.9	-100	-100	-100	-100	-100	5.14954759954705	-100	-100	-100	-100	-100	4.68109413435399	-100	-100	-100	-100	-100	-100
C123115	 123-11-5	4-Methoxybenzaldehyde (4-Anisaldehyde) (p-Anisaldehyde)	4-Methoxybenzaldehyde		phenol ethoxylate aldehyde	Flavors/fragrances/natural product	125	1	0.008	1	0.008	5	0	0	4.69	4.7	4.7	0	3	0.29	NA	5.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.1385807564407	NA	1.152	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.17	4.19	5.84	1.36	2.02	1.52	0.197	0.259	7.54	5.73	0.56	12.6	11.9	6.54	8.48	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C123171	 123-17-1	2,6,8-Trimethyl-4-nonanol	2,6,8-Trimethyl-4-nonanol		alcohol sec	solvent/chemical intermediate/pesticide adjuvant	125	4	0.032	4	0.032	5	1	0.2	4	5.6	4.5	0.72	3	0.29	0.31	8.9	1.6	4	4	0.0024	0	0	0	0	0	0	0	0	0	0	0	0	0.123	0	0	0	0	0	0	0.0101	0	0	0	0	0	0	0	0	0	0	5.83e-06	0	0	0	0	0	0	0	0.018	0	0	0	0	0	0	0.0101	0	0	0	0	0	0	0	0	0	0	8.79418791815461	5.86581515138477	3.439	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0024	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	10.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	54.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.849	95	4.07	3.48	0.563	1.67	2.12	0.284	32.6	2.24	1.21	0.921	6.93	5.23	8.23	NA	NA	NA	100	30	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	7.26551864874199	-100	-100	-100	-100	-100	-100	4.46611165402755	-100	-100	-100	-100	-100	-100
C123251	 123-25-1	Butanedioic acid, diethyl ester	Diethyl butanedioate		carboxylate di	Flavoring agent	632	2	0.0032	2	0.0032	23	0	0	4.65	4.7	4.7	0.03	3	0.29	-6.6e-14	5.8	0.041	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0998014384954689	NA	1.099	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.76	0.884	2.98	3.29	4.03	0.796	0.145	0.176	8.36	0.431	4.12	2.47	16.5	1.23	3.01	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C123319	 123-31-9	Hydroquinone (1,4-Benzenediol)	Hydroquinone		phenol-2	Additive/chemical intermediate	632	57	0.09	0	0	23	9	0.39	3.64	5.3	4.7	0.19	4.9	0.29	-1	1.3	1.7	4.3	5.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.161	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.4675293708717	-0.83389225399357	0.799	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	1	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	34.7	46	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.78	1.93	10.7	5.7	3.19	4.68	0.768	0.431	15.4	106	67.4	6.19	7.86	4.91	6.16	NA	NA	NA	100	100	100	100	100	100	100	100	228	228	76.3	46	4.45	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.70598380374063	-0.96180070424651	-100	-100	-100	-100
C123331	 123-33-1	Maleic hydrazide	Maleic hydrazide		pyridazine diol	Herbicide	736	2	0.0027	2	0.0027	24	0	0	4.4	5	4.7	0.42	3	0.29	4.7e-15	6.7	0.57	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.284288298032517	NA	-1.185	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.17	0.296	6.92	2.4	1.64	2.9	0.469	0.207	5.13	13.3	1.91	2.91	10.2	1.71	8.73	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	88.5	106	100	88.5	106	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C123353	 123-35-3	Myrcene (beta-Myrcene) (1,6-Octadiene, 7-methyl-3-methylene-)	Myrcene		alkene	Flavors/fragrances/Additive	632	3	0.0047	3	0.0047	23	0	0	4.07	4.8	4.3	0.33	3	0.29	0.41	6.1	0.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.8249492751019	NA	4.53	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.53	0.282	5.95	2.33	0.914	0.45	4.14	0.164	6.16	3.52	0.688	10.2	10.7	9.87	7.03	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C123422	 123-42-2	Diacetone alcohol (4-Hydroxy-4-methyl-2-pentanone)	Diacetone alcohol		alcohol sec ketone	Solvent	582	8	0.014	8	0.014	19	0	0	4.39	6.5	5.6	1.1	3	0.29	-0.015	12	2.1	NA	NA	0	0	0	0	0	0	0	0.147	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.147	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24	0	3.72518521730274	5.91528336171047	1.262	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.147	0.147	0	0	0	0	0	1	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	19.2	1e+06	1e+06	NA	NA	NA	0.298	0.573	0.413	1.03	2.04	1.23	18	0.237	3.38	5.27	1.46	4.24	69.5	3.12	10.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.91528336171047	-100	-100
C123660	 123-66-0	Ethyl hexanoate	Ethyl hexanoate		carboxylate	Chemical reactant/Flavor ingredient	125	1	0.008	1	0.008	5	0	0	4.44	4.4	4.4	0	3	0.29	NA	4.9	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.671571289883724	NA	2.304	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.44	0.173	3.83	1.23	0.435	0.912	0.277	0.127	5.98	3.08	1.45	11.1	-0.855	3.81	5.89	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C123773	 123-77-3	Azodicarbonamide (Diazenedicarboxamide)	Azodicarbonamide		urea	Agent in plastics	125	1	0.008	1	0.008	5	0	0	4.91	4.9	4.9	0	3	0.29	NA	6.5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0761	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0761	0	0	0	0	0	0	0	0	0	0	0	0	4.29125722616215e-15	7.04660497971316	-2.463	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	12.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.152	1.15	1.16	3.17	1.26	13.2	37.9	0.164	11.2	2.1	1.98	1.86	6.79	3.25	4.47	NA	NA	NA	100	100	100	100	100	100	30	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.04660497971316	-100	-100	-100	-100	-100	-100	-100	-100
C123922	 123-92-2	3-Methylbutyl acetate (Isoamyl acetate)	3-Methylbutyl acetate		carboxylate	additive/Flavor ingredient	632	3	0.0047	3	0.0047	23	0	0	4.31	5.7	5	1	3	0.29	-0.012	9.3	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.32133540667234	NA	1.741	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.84	0.418	3.7	2.25	3.1	1.05	1.38	0.423	4.11	7.67	1.39	3.81	9.54	3.57	2.41	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C123966	 123-96-6	2-Octanol	2-Octanol		alcohol sec	Fragrance ingredient/Solvent	125	1	0.008	1	0.008	5	0	0	4.5	4.5	4.5	0	3	0.29	NA	5.1	0	NA	NA	0	0	0.0241	0	0	0	0	0	0	0	0.0241	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0241	0	0	0	0	0	0	0	0.0241	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.81742787796942	4.50862444399424	2.832	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0241	0.0241	1	0	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	31.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	50.6	NA	1.63	0.403	3.67	0.686	1.3	1.11	2.17	0.393	11.8	4.36	1.2	3.17	-82.5	4.44	7.36	NA	50	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	4.50862444399424	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C123999	 123-99-9	Nonanedioic acid (Azelaic acid)	Nonanedioic acid		carboxylic acid di	chemical reactant/Drug/Natural product	125	4	0.032	4	0.032	5	0	0	4.32	5.1	4.6	0.25	3	0.29	0.6	7.1	0.74	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.339	0	0	0	0	0	0	0	0	4.47e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.339	0	0	0	0	0	0	0	3.792937377881	6.2412760407616	1.584	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	0	0	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47.7	8.63	35.9	1e+06	1e+06	NA	NA	NA	1.14	0.709	1.39	1.37	2.26	1.82	0.377	0.559	10	3.84	24.1	73.6	26.6	7.6	3.26	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.4	91.7	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.59970355201613	8.1379666800813	4.98615789018736	-100	-100
C123122554	 123122-55-4	Candoxatril	Candoxatril	ACE	Pharma Class 4.196	Pharmaceutical	632	7	0.011	7	0.011	23	0	0	4.2	5.8	4.8	0.71	3	0.29	0.32	9.7	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.71549230717189	NA	3.297	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.52	1.24	7.2	3.11	0.803	1.23	2.02	0.14	7.88	3.27	2.09	6.79	20.2	5.01	4.72	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C123312890	 123312-89-0	Pymetrozine (1,2,4-Triazin-3(2H)-one, 4,5-dihydro-6-methyl-4-{(3-pyridinylmethylene)amino}-, (E)-)	Pymetrozine		benzimidazolyl carbamate	Insecticide	736	5	0.0068	5	0.0068	24	0	0	4.47	6.7	4.9	0.36	3	0.29	1.2	13	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.13	0	0	0	0	0	0	0	0.0016762543876064	6.10673115311629	1.9	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	33.9	1e+06	1e+06	1e+06	NA	NA	NA	1.35	0.417	10.9	0.801	1.72	0.77	2.13	0.17	11	8.86	6.05	37.5	8.65	1.97	8.7	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.10673115311629	-100	-100	-100
C123343168	 123343-16-8	Pyrithiobac-sodium	Pyrithiobac-sodium		pyrimidine thiobenzoic acid	Herbicide	736	3	0.0041	3	0.0041	24	1	0.042	4.31	7.7	5	1	3	0.29	0.6	16	3.4	4.4	4.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.75567734341214	NA	3.445	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.99	0.0918	1.03	0.16	3.99	2.1	0.492	0.552	5.77	9.88	0.915	4.53	17.3	2.9	16.4	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C124049	 124-04-9	Hexanedioic acid (Adipic acid)	Hexanedioic acid		carboxylic acid di	chemical reactant/flavor ingredient	632	0	0	0	0	23	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.2244413374064	NA	0.081	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.944	0.7	7.3	1.28	1.72	0.138	2.27	0.0223	1.9	0.729	2.44	4.99	20.2	5.62	7.09	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C124072	 124-07-2	Octanoic acid (Caprylic acid)	Octanoic acid		carboxylic acid	Chemical reactant	632	7	0.011	7	0.011	23	1	0.043	4.27	4.8	4.5	0.19	3	0.29	0.011	6.2	0.54	4.8	4.8	0.0106	0.0269	0	0.0181	0	0	0	0	0	0	0	0	0	0	0	0.0227	0.006	0.00974	0	0.0285	0	0	0	0	0	0	0.0106	0.0269	0	0.0181	0	0	0	0	0	0	0	0	0	0	0	0.0227	0.006	0.00974	0	0.0285	0	0	0	0	0	0	19.3	0	0	0	6.42	3.4814275074779	6.01444400339983	2.626	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	2	0.0269	0.0163	0	1	1	0	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	36.4	15.4	36.5	20.5	1e+06	22.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.37	2.52	25.2	27.9	32.6	30.2	0.768	36.7	4.6	3.17	3.4	1.64	11.3	2.67	10	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	5.44784132924915	6.72492730529961	5.44376825057738	6.30023615576236	-100	6.15544697611065	-100	-100	-100	-100	-100	-100	-100
C124094	 124-09-4	1,6-Hexanediamine (Hexamethylenediamine) (1,6-Diaminohexane)	1,6-Hexanediamine		amine pri	Chemical intermediate	125	1	0.008	1	0.008	5	0	0	4.17	4.2	4.2	0	3	0.29	NA	4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.44390456180506e-05	NA	-0.683	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.672	8.45	3.21	3.64	3.39	2.3	11.9	0.318	11.8	1.59	0.746	3.05	20.9	9.55	13.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C124130	 124-13-0	Octanal	Octanal		aldehyde	Flavors/Fragrances/natural product	632	4	0.0063	4	0.0063	23	0	0	3.96	4.4	4.1	0.25	3	0.29	0.1	4.8	0.44	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.18464264806519	NA	2.274	1	1	-3.284	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.66	0.379	7.82	1.84	4.94	0.508	1.16	0.512	18.4	13.2	1.13	3.28	3.62	15.2	7.25	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	2.47	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C124185	 124-18-5	Decane	Decane		alkane	Solvent/chemical intermediate	632	10	0.016	10	0.016	23	0	0	4.39	6.5	5.1	0.72	3	0.29	0.37	12	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.35093697082954	NA	5.257	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.27	0.14	9.76	2.95	4.08	0.618	2.66	3.78	7.91	7.42	0.649	0.828	2.23	7.76	9.56	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C124196	 124-19-6	Nonanal	Nonanal		aldehyde	Fragrance ingredient/natural product	125	4	0.032	4	0.032	5	0	0	3.94	4.7	4	0.053	3	0.29	1.1	5.7	0.72	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.1905767495941	NA	2.657	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3	1.9	1.98	3.35	2.12	1.33	0.0494	0.236	1.59	5.2	0.965	3.77	13.4	19.2	6.18	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C124221	 124-22-1	1-Dodecanamine	(Dodecylamine		amine pri	Surfactant	125	10	0.08	10	0.08	5	1	0.2	4.26	5.8	5	0.33	3	0.29	-0.014	9.7	1.6	4.9	4.9	0.156	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00195	0	0	0	0	0	0	0	0	0.00891	0	0	0	0	0	0	0.132	0	0	0	0	0	0	0	0	0	0.00195	0	0	0	0	0	0	0	0	0	0	0	66.4	0	0.0550124535325615	8.35289237040893	3.159	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.156	0	0	1	1	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.18	15.7	3.72	1e+06	5.69	1e+06	9.15	1e+06	1e+06	1.48	1e+06	1e+06	NA	NA	NA	4.07	4.58	5.87	36.6	59.3	54	5.66	84.9	7.83	32.7	2.05	18.9	202	3.62	6.63	NA	NA	NA	100	100	100	100	30	100	100	100	184	184	70.5	84.6	23	70.5	84.6	-100	-100	-100	-100	-100	-100	8.66097649824817	6.69628391694725	8.83406664259736	-100	8.2031161626543	-100	8.00270063327509	-100	-100	9.72021036873144	-100	-100
C124403	 124-40-3	Dimethylamine (Methanamine, N-methyl-)	Dimethylamine		amine sec	Accelerator in synthesis	125	1	0.008	1	0.008	5	0	0	7	7	7	0	3	0.29	NA	14	0	NA	NA	0	0	0	0	0	0	0	0.447	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.447	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.6	0	8.67894719897959e-16	13.728193348411	-0.38	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.447	0.447	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0995	1e+06	1e+06	NA	NA	NA	3.41	0.979	1.52	2.69	3.12	0.828	1.04	0.23	3.31	2.02	0.72	5.04	30.5	5.81	4.84	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	13.728193348411	-100	-100
C124685	 124-68-5	2-Amino-2-methyl-1-propanol	2-Amino-2-methylpropan-1-ol		alcohol pri amine pri	Chemical reactant/emulsifyer	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0195290841113007	NA	-0.656	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.35	0.697	1.11	2.17	2.4	0.395	0.176	0.529	5.99	3.62	1.46	1.61	5.73	3.95	6.28	NA	NA	NA	100	100	100	100	100	100	100	100	189	189	72.6	87.1	89.7	72.6	87.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C124765	 124-76-5	Isoborneol	Isoborneol		alcohol sec alkane cyclo	Flavor ingredient	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.6145084652146	NA	2.078	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.73	0.144	1	1.84	2	0.771	0.247	0.283	11.8	6.78	0.592	4.03	9.54	2.35	9.45	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C124947	 124-94-7	Triamcinolone	Triamcinolone	NR3C1	steroid C	Pharmaceutical	633	31	0.049	31	0.049	23	0	0	4.1	7.8	5.8	0.71	3	0.29	0.49	16	3.7	NA	NA	0.0705	0	0	0	0	0.0627	0	0.0273	0	0	0	0	0	0	0	0	0	0	0	0	0	0.024	0	0.00113	0	0	0.0705	0	0	0	0	0.0627	0	0.0273	0	0	0	0	0	0	0	0	0	0	0	0	3.64e-07	0.024	0	0.00113	0	0	0	0	0	30.6	0	10.1831755141948	5.97491150507747	1.143	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0705	0	0	0	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.8	19.6	1e+06	38.9	6.89	1e+06	1e+06	NA	NA	NA	1.39	0.695	6.22	0.97	2.56	1.37	2.7	1.35	90.7	87.3	3.77	60.9	78.9	1.22	3.68	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	92	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.79032096591807	5.77005224782617	-100	5.90247603248507	7.43679677408056	-100	-100
C1241947	 1241-94-7	2-Ethylhexyl diphenyl phosphate (Octicizer)	2-Ethylhexyl diphenyl phosphate		phenyl-phenyl [PO4]	Plasticizer/fireproofing	125	28	0.22	28	0.22	5	1	0.2	3.83	6.2	4.7	0.65	3	0.29	0.71	11	2.3	4.7	4.7	0.03	0	0	0	0	0.0487	0	0	0	0	0	0	0	0	0.0994	0	0	0	0	0	0.00549	0	0	0	0	0	0.00398	0	0	0	0	0.0437	0	0	0	0	0	0	0	0	0.00641	0	0	0	0	0	0.00549	1.03e-06	0	0	0	0	10.9	0	0	0	3.64	15.1565004084608	8.68244879977658	4.815	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0487	0.0187	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	9.99	1e+06	1e+06	1e+06	1e+06	1e+06	1.17	8.31	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	19.8	6.93	52.4	20.2	15.4	13.9	5.25	6.2	36.2	34.1	6.74	17.2	-8.32	2.36	3.83	NA	NA	NA	100	100	30	100	100	100	100	100	66.7	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	7.36745250958878	-100	-100	-100	-100	-100	10.9046640803327	7.77522980940827	-100	-100	-100	-100	-100
C12427382	 12427-38-2	Maneb (Manganese ethylenebisthiocarbamate) (Mancozeb)	Maneb		carbamodithioic acid	Fungicide	736	92	0.12	31	0.042	24	7	0.29	4.47	8.2	5.1	0.62	4.7	0.29	1.3	12	3.7	4.4	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	2.076	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.427	0.444	0.974	1.15	0.932	1.24	0.357	0.154	3.46	5.36	2.23	5.55	31.7	6.13	15	NA	NA	NA	100	100	100	100	100	100	100	100	0.054	0.054	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C124378774	 124378-77-4	2-(1-benzofuran-4-yl)-N-methyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide	Enadoline	OPRK1	Pharma Class 4.196	Pharmaceutical	632	9	0.014	9	0.014	23	0	0	4.66	7.7	5.2	0.35	3	0.29	2	16	3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.08395131757147	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.49	0.608	2.14	3.82	1.19	3.77	1.51	0.647	10.6	1.67	1.83	5.88	3.58	7.91	7.96	NA	NA	NA	100	100	100	100	100	100	100	100	181	181	69.3	83.2	90.4	69.3	83.2	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C124495187	 124495-18-7	Quinoxyfen (Quinoline, 5,7-dichloro-4-(4-fluorophenoxy)-)	Quinoxyfen	GPCRx	quinoline-phenyl [O] halide	Herbicide	736	81	0.11	3	0.0041	24	15	0.62	3.73	5.8	4.7	0.17	4.6	0.29	0.86	4.3	2.1	3.7	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.82286020523108	-0.05545655616061	5.017	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	57.8	1e+06	NA	NA	NA	7.89	0.223	0.642	0.636	3.01	0.416	0.0989	1.14	3.57	13.8	3.27	5.88	8.12	42.6	15.6	NA	NA	NA	100	100	100	100	100	100	100	100	11.9	11.9	76.7	92	15.6	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.05545655616061	-100
C125122	 125-12-2	Isobornyl acetate	Isobornyl acetate		isobornyl	Flavor ingredient	125	1	0.008	1	0.008	5	0	0	4.51	4.5	4.5	0	3	0.29	NA	5.1	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.75459213628251	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.88	0.0967	6.12	0.475	1.98	0.437	0.0739	0.0751	12.7	6.3	1.99	10.1	10.7	4.73	6.63	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C125848	 125-84-8	dl-Aminoglutethimide	Aminoglutethimide	CYP19A1	aniline carbamate	Pharmaceutical	125	4	0.032	4	0.032	5	0	0	4.07	5.4	4.5	0.4	3	0.29	0.61	8.3	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.00533051014897	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.134	0.844	2.08	1.89	3.3	1.51	1.08	3.57	6.56	1.46	1.27	13.4	9.38	4.03	4.16	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C125116236	 125116-23-6	Metconazole (Cyclopentanol, 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-trizol-1-ylmethyl)-)	Metconazole	Sterol synthesis	conazole (triazoles)	Fungicide	145	34	0.23	34	0.23	5	1	0.2	3.94	7.2	4.9	0.79	3	0.29	0.88	14	3.3	4.4	4.4	0.0316	0.0313	0	0	0	0.0552	0	0	0	0	0	0	0	0	0	0	0.0312	0	0	0	0.0115	0.0111	0	0	0	0.00216	0.00585	0	0	0	0	0.0506	0	0	0	0	0	0	0	0	0	0	0.0428	0	0	0	0.0115	0.0111	0	0	0	0.00216	0	26.1	0	0	13	9.52583446699284	-5	4.133	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	3	0.0552	0.0236	0	1	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	14.6	11.4	15.1	1e+06	1e+06	5.75	3.04	1e+06	1e+06	1e+06	49.3	38.7	NA	NA	NA	1.04	0.231	10.6	26.2	74.3	68.3	0.297	5.59	37.8	21.3	9.87	2.04	21.2	47.7	61.2	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	6.80412668176148	7.17143782308771	6.7541342061401	-100	-100	8.12747673209158	-100	-100	-100	-100	5.55072141879668	5.91012881357754
C125225287	 125225-28-7	Ipconazole	Ipconazole	Sterol synthesis	conazole (triazoles)	Fungicide	132	24	0.18	7	0.053	5	4	0.8	4.16	7	5	0.62	4.5	0.29	0.91	8.8	2.9	4.3	4.9	0	0	0	0	0	0	0	0	0.00237	0	0	0	0	0	0	0	0	0	0	0	0.0231	0	0	0	0.161	0	0	0	0	0	0	1.58e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0342	0	0	0	0.0137	0	0	49.6	0	0	24.8	8.73174759123179	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.00237	0.00237	0	0	1	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.8	1e+06	1.86	1e+06	1e+06	1e+06	1e+06	35	51.9	NA	NA	NA	1.02	0.041	1.13	2.64	4.95	1.97	100	0.795	23.2	14	5.26	1.75	14.8	92.1	98.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.1	40.8	6.25	76.1	91.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.582177163361522	-100	-100	-100	-100	-100	-100	0.974475052892911	0.389571829756858
C125401925	 125401-92-5	Bispyribac-sodium (Benzoic acid, 2,6-bis[(4,6-dimethoxy-2-pyrimidinyl)oxy]-, sodium salt)	Bispyribac-sodium		pyrimidine thiobenzoic acid	Herbicide	127	3	0.024	3	0.024	5	0	0	4.09	4.2	4.1	0.0081	3	0.29	0.7	4.2	0.14	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.81759967415812	NA	3.857	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.08	0.189	1.05	1.28	0.336	0.843	0.224	0.146	4.97	1.29	2.93	7.26	8.95	10.3	17.3	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	200	76.4	91.7	100	76.4	91.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C126001	 126-00-1	4,4-Bis(4-hydroxyphenyl)valeric acid	Diphenolic acid		phenol-phenol [C] carboxylic acid	Plasticizer	125	12	0.096	12	0.096	5	0	0	4.31	5.4	4.5	0.16	3	0.29	1.6	8.4	1.1	NA	NA	0.137	0.00916	0.0957	0	0	0.00324	0	0	0	0	0.00849	0.0103	0	0	0	0	0	0	0	0	0.0127	0	0	0.00285	0	0	0.137	0.00916	0.0957	0	0	0.00324	0	0	0	0	0.00849	0.0103	0	0	0	0	0	0	0	0	0.0127	0	0	0.00285	0	0	34.1	0	33.5	2.86	23.5	23.648138083298	5.89649675755191	2.596	3	3	-2.17	0	0	-10000	0	0	-10000	0	0	-10000	12	6	0.137	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	1e+06	4.54	3.59	1e+06	1e+06	36.2	45.3	33.7	40.9	35.7	45.1	17.5	31.9	1e+06	32.3	25	1e+06	1e+06	NA	92.7	85.9	21.9	21	104	81.2	100	71.7	98.6	96.8	51.6	37	8.59	54.1	59.6	8.23	3.57	NA	50	50	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	7.40318854948287	7.75174374107792	-100	-100	5.4560211639617	5.12309458355731	5.56226363615127	5.27479021575754	5.47667012331447	5.1296637811986	6.36843002738302	5.51019469788852	-100	6.17851002582583	5.52339054502383	-100	-100
C126067	 126-06-7	3-Bromo-1-chloro-5,5-dimethylhydantoin	3-Bromo-1-chloro-5,5-dimethylhydantoin		hydantoin	Fungicide/disinfectant	125	2	0.016	2	0.016	5	1	0.2	4.04	6.9	5.5	2.1	3	0.29	0	13	2.8	4	4	0	0	0.332	0	0	0	0	0	0	0	0	0.332	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.275	0	0	0	0	0	0	0	0	0.275	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.7566112489813e-10	12.6556539737444	1.222	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.332	0.332	1	0	0	0	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	0.132	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	99.1	0.187	0.683	5.62	0.321	1.4	0.558	0.074	0.282	8.99	1.31	1.45	2.72	12.1	6.44	8.38	NA	NA	50	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	12.6556539737444	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C126114	 126-11-4	2-(Hydroxymethyl)-2-nitro-1,3-propanediol (Tris(hydroxymethyl)nitromethane)	2-(Hydroxymethyl)-2-nitro-1,3-propanediol		alcohol-3 nitro	Bactericide/disinfectant	632	4	0.0063	0	0	23	3	0.13	3.92	5.2	4	0.067	4.7	0.29	1.1	1.7	1.3	4.7	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000141964498110712	NA	-1.508	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.49	0.227	0.964	1.46	0.295	0.295	0.93	0.141	7.07	0.431	2.3	2.1	23.8	3.34	4.51	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C126147	 126-14-7	Sucrose octaacetate	Sucrose octaacetate		carboxylate multi	Solvent/flavor ingredient	632	0	0	0	0	23	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.49680139239315	NA	0.306	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.93	0.489	3.06	0.696	1.97	2	1.47	0.207	6.04	4.3	1.25	4.54	15.4	3.82	9.07	NA	NA	NA	100	100	100	100	100	100	100	100	50.3	151	38.3	46	75.5	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C126307	 126-30-7	2,2-Dimethylpropane-1,3-diol	Neopentyl glycol		alcohol-2	Chemical intermediate	125	4	0.032	4	0.032	5	0	0	4.35	4.7	4.5	0.17	3	0.29	0.39	6	0.4	NA	NA	0.00108	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.181	0	0	0.00108	0	0	0	0	0	2.32e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.181	0	0	0	0	0	11.3	0	2.5453361820848	5.66878130436331	-0.092	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00108	0	0	0	0	0	1	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	44.5	26.6	39.7	1e+06	1e+06	NA	NA	NA	3.83	1.34	2.57	2.56	2.02	4.8	0.335	3.87	9.54	4.16	18.2	41.7	36.1	2.02	2.76	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.70279997199403	6.46676108198311	4.8367828591128	-100	-100
C126727	 126-72-7	Tris(2,3-dibromopropyl) phosphate	Tris(2,3-dibromopropyl) phosphate		phosphate alkyl halide	Flame retardant	125	27	0.22	27	0.22	5	1	0.2	4.16	7.2	4.7	0.34	3	0.29	1.2	14	3.1	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0107	0	0	0	0.151	0	0	0	0	0	0	4.87e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00818	0	0	0	7.76e-05	0	0	0	0	0	0	0.0057914318538936	-5	5.652	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.8	1e+06	1e+06	1e+06	1e+06	38	1e+06	NA	NA	NA	1.5	0.152	0.907	3.76	2.55	1.37	5.59	0.538	20.3	7.34	5.31	31.8	3.34	81.7	18.6	NA	NA	NA	100	100	100	100	100	100	100	100	58	58	66.7	80	75.7	66.7	80	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.9372285326505	-100
C126738	 126-73-8	Tributyl phosphate	Tributyl phosphate		phosphate alkyl	Solvent/plasticizer/anti-foam aagent	632	14	0.022	14	0.022	23	1	0.043	3.82	6	4.8	0.52	3	0.29	0.54	10	2.2	4.9	4.9	0.00389	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.213	0	0	0.00389	0	0	0	0	0	9.06e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.213	0	0	0	0	0	0	0	0.154119446198019	6.94539349549805	3.346	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00389	0	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	14.7	1e+06	1e+06	24.2	1e+06	1e+06	1e+06	NA	NA	NA	1.77	0.00354	9.23	3.11	0.204	1.56	1.39	1.62	19.2	11.7	9.64	62.7	19.7	0.689	2.34	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.28364081000444	-100	-100	6.60714618099165	-100	-100	-100
C126863	 126-86-3	2,4,7,9-Tetramethyl-5-decyne-4,7-diol	2,4,7,9-Tetramethyl-5-decyne-4,7-diol		alcohol-2 yne	Additive	632	8	0.013	8	0.013	23	0	0	4.36	5.3	4.8	0.4	3	0.29	0.4	7.9	0.95	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0575	0	0	0	0	0.0504	0	0	0	0	0	3.13e-05	0	0	4.55e-06	0	0	0	0	0	0	0	0	0	0	0	0.0575	0	0	0	0	0.0504	0	13.7	0	0	6.87	5.49310643554886	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	9.57	1e+06	1e+06	1e+06	1e+06	1e+06	34.2	NA	NA	NA	0.454	0.293	1.55	4.09	1.41	1.22	1.39	1.24	24.3	6.15	4.92	12.5	22.3	11.5	53.7	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	90.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.09365057295191
C126921	 126-92-1	Sodium (2-ethylhexyl)alcohol sulfate; Sulfuric acid, mono(2-ethylhexyl) ester, sodium salt	Sodium ethasulfate		sulfuric acid alkyl	Surfactant	125	2	0.016	2	0.016	5	0	0	4.75	7	5.9	1.7	3	0.29	0	14	2.3	NA	NA	0	0	0	0	0	0	0	0.485	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.485	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	17.3	0	2.20151170926565	13.8237111867107	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.485	0.485	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0933	1e+06	1e+06	NA	NA	NA	1.12	1.34	1.19	2.32	5.12	2.98	1.04	0.126	7.89	4.06	1.99	8.06	35.7	3.6	7.06	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	13.8237111867107	-100	-100
C126987	 126-98-7	Methacrylonitrile	Methacrylonitrile		nitrile	Chemical reactant	125	1	0.008	1	0.008	5	0	0	4.26	4.3	4.3	0	3	0.29	NA	4.3	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.69337192714489e-05	NA	1.756	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.128	0.403	0.644	6.97	0.111	0.56	0.0726	0.295	17.8	0.526	2	2.29	6.1	11.6	7.61	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1260179	 1260-17-9	Carminic acid (C.I. Natural Red 4)	Carminic acid		phenol benzoic acid	Dye	632	11	0.017	0	0	23	2	0.087	4.49	5.8	5.4	0.71	5.1	0.29	-0.57	2.4	1.3	4.9	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	17.17345305055	NA	-1.418	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	9.75	3.37	22.1	3.81	8.07	5.57	0.341	0.377	9.67	5.24	1.55	0.857	10.3	5.63	31.9	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C126833178	 126833-17-8	Fenhexamid (Cyclohexanecarboxamide, N-(2,3-dichloro-4-hydroxyphenyl)-1-methyl-)	Fenhexamid		phenyl amide halide	Fungicide	736	49	0.067	11	0.015	24	4	0.17	3.83	6.4	4.9	0.65	4.5	0.29	0.47	6.3	2.6	4.4	4.7	0.174	0	0	0	0	0.0165	0	0	0	0	0	0	0	0	0.000311	0	0.00298	0	0	0	0.00368	0.00115	0	0	0	0	0.0156	0	0	0	0	0.0455	0	0	0	0	0	0	0	0	0.000311	0	0.00298	0	0	0	0.00368	0.00115	0	0	0	0	35.2	0	0	32.3	22.5	8.38482937770384	1.08359895780339	3.338	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	13	6	0.174	0	0	1	1	1	1	1	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	41.5	1e+06	25.6	12	21	13.9	31.6	40.4	5.8	6.09	50.9	22.8	11.4	57.7	1e+06	NA	NA	NA	30.5	3.69	92.5	64	120	77.3	61.6	71	83.3	78.9	32.9	51.4	73.2	41	13.7	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	41.1	25	76.7	92	-100	-100	-100	-0.00206468947215999	-100	0.715164677420994	1.84005233221987	1.00922645036838	1.62183724510912	0.402552589356292	0.037818047504725	2.57656061512837	2.70129231146346	0.248070248684949	1.44038516148105	1.43398606185269	0.06190540032629	-100
C127071	 127-07-1	Hydroxyurea (HU)	Hydroxyurea	DNA	urea	Pharmaceutical	632	2	0.0032	2	0.0032	23	0	0	4.97	6	5.5	0.74	3	0.29	0	10	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.37421971955682e-13	NA	-2.458	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.23	0.312	9.79	1.03	3.81	1.26	2.61	0.182	4.02	0.683	1.3	18.3	14.7	3.01	8.12	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C127195	 127-19-5	N,N-Dimethylacetamide (Dimethylacetamide) (Acetamide, N,N-dimethyl-)	N,N-Dimethylacetamide		amide	Solvent	125	1	0.008	1	0.008	5	0	0	4.51	4.5	4.5	0	3	0.29	NA	5.2	0	NA	NA	0	0	0	0	0	0	0	0.00176	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00176	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.06	0	2.79654965300454e-15	5.2233096554018	-0.769	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.00176	0.00176	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	30.6	1e+06	1e+06	NA	NA	NA	1.54	1.3	2.35	1.41	1.97	2.05	0.208	1.31	17.2	1.85	0.396	2.36	26.9	3.52	2.97	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.2233096554018	-100	-100
C127253	 127-25-3	Methyl abietate	Methyl abietate		abietate	Solvent/Fragrance ingredient	125	20	0.16	20	0.16	5	1	0.2	4	6	4.4	0.37	3	0.29	1.5	10	2	4.4	4.4	0.014	0	0	0	0	0.00258	0	0	0	0	0	0	0.0794	0	0	0	0	0	0	0	0.0135	0.000422	0	0	0	0	0.000119	0	0	0	0	0	0	0	0	0	0	0	0.109	0	0	0	0	0	0	0	0	0.000422	0	0	0	0	0	0	0	0	0	7.6484190224405	-5	5.385	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.014	0	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	12.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	52.6	56.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	58.1	0.125	4.42	10.5	1.66	3.37	1.58	2.74	52.8	21.9	1.25	10.9	5.11	8.73	16.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	7.04660497971316	-100	-100	-100	-100	-100	-100	-100	5.24303816600954	-100	-100	-100	-100	-100	-100
C127399	 127-39-9	Butanedioic acid, sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt	Sodium 1,4-diisobutyl sulfosuccinate		sulfuric acid alkyl carboxylate	Insecticide/surfactant	125	5	0.04	5	0.04	5	0	0	4.14	4.6	4.3	0.26	3	0.29	0.26	5.6	0.49	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0170576010239124	NA	1.825	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.12	1.56	0.434	1.09	1.49	1.38	0.991	0.507	4.03	5.07	1.71	4.37	8.32	3.04	13.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C127413	 127-41-3	(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one	alpha-Ionone		ketone ene	Repellant/flavor ingredient	125	7	0.056	7	0.056	5	0	0	4.32	5.2	4.4	0.15	3	0.29	1.2	7.6	0.91	NA	NA	0	0	0	0	0	0.086	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0331	0	0	0	0	0	0	0	0	0	0	0.086	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0331	0	0	0	0	0	0	0	0	0	0	10.0173349229212	-5	3.094	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.086	0.086	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	19.1	45.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	22.3	1.16	19.2	3.54	8.67	2.57	0.436	0.323	53.7	24.8	1.73	11.6	3.92	3.7	3.02	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.90545464465075	-100	-100	-100	-100	-100	-100
C127479	 127-47-9	Retinol acetate (all-trans-Retinyl acetate)	Retinol acetate		carboxylate ene	Vitamin/natural product	125	23	0.18	23	0.18	5	1	0.2	3.89	6.1	4.3	0.34	3	0.29	1.7	11	2.2	4.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.2995843099107	5.71284264553884	6.187	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	44.2	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.69	1.2	6.85	0.952	6.19	1.89	0.345	0.377	13.8	9.67	27.6	5.13	-22.1	2.6	5.47	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	75.1	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.71284264553884	-100	-100	-100	-100
C127515	 127-51-5	3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-	3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-		ketone ene	Fragrance ingredient	632	12	0.019	12	0.019	23	0	0	3.83	6.9	4.5	0.56	3	0.29	1.2	13	3.1	NA	NA	0.0129	0	0	0	0	0.0431	0	0	0	0	0	0	0	0	0	0	0	0	0.0198	0	0.0494	0	0	0	0	0	0.0129	0	0	0	0	0.0431	0	0	0	0	0	0	0	0	0	0	0	0	0.0198	0	0.0494	0	0	0	0	0	0	0	0	0	0	9.83006115771802	6.1179073349465	3.327	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0431	0.0302	0	0	1	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.2	1e+06	31.3	29	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.18	0.478	9.74	5.49	13.6	0.676	25.7	3.49	101	64.4	1.76	2.1	20.3	4.04	5.24	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.19771525676459	-100	5.10589738690369	6.05010936117121	-100	-100	-100	-100	-100
C127308821	 127308-82-1	Zamifenacin	UK-076654	CHRM3	Pharma Class 3.292	Pharmaceutical	633	115	0.18	22	0.035	23	12	0.52	3.76	8.1	4.8	0.47	4.6	0.29	1.7	12	4.3	3.9	5.1	0.0275	0	0	0	0	0.0441	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0211	0	0	0	0	0	0.00043	0	0	0	0	0.0373	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0247	0	0	0	0	0	0	0	0	0	0	8.99459157483814	1.42470603715025	5.606	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0441	0.0166	1	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	14.7	1e+06	1e+06	32	1e+06	1e+06	1e+06	1e+06	1e+06	1.64	13	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	57.4	7.59	3.38	37.2	21.5	20.7	10.6	5.84	1.64	51.1	45.3	1.53	7.37	6.97	18.8	20.8	NA	NA	50	100	100	100	100	100	100	100	100	200	200	76.7	41.1	25	76.7	92	-100	-100	0.042088050631596	-100	-100	0.022340313208179	-100	-100	-100	-100	-100	4.2645428347867	1.36985294997452	-100	-100	-100	-100	-100
C128041	 128-04-1	Sodium dimethyldithiocarbamate	Sodium dimethyldithiocarbamate		thiocarbamate	Chelator	632	46	0.073	0	0	23	7	0.3	4.3	6.4	4.8	0.47	5.6	0.29	1.1	2.9	2.1	4.8	6.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.4	0	0	0	4.46	0	-3.2154464891561	1.215	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.08	0.442	3.75	5.43	1.32	2.68	0.105	0.0742	28.4	5.6	2.25	6.04	12.1	2.69	3.54	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-3.2154464891561	-100	-100	-100	-100	-100	-100
C128370	 128-37-0	Butylated hydroxytoluene (2,6-Di-tert-butyl-4-methylphenol) (Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-) (BHT)	Butylated hydroxytoluene		phenol alkyl	Anti-oxidant	125	17	0.14	17	0.14	5	1	0.2	3.84	5.7	4.5	0.12	3	0.29	1.6	9.3	1.9	4.3	4.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0564	0	0	0	0	0	0	0	0	0	0	1.59e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00394	0	0	0	0	0	0	0	0	0	0	22.4393016757736	6.22009866783859	4.36	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.43	0.292	8.81	6.75	8.85	3.82	7.27	0.316	29.7	6.97	1.21	2.58	3.88	5.32	11.5	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.22009866783859	-100	-100	-100	-100	-100	-100
C128392	 128-39-2	2,6-Di-tert-butylphenol	2,6-Di-tert-butylphenol		phenol alkyl	Chemical intermediate/anti-oxidant	632	35	0.055	0	0	23	8	0.35	3.79	5.4	4.5	0.087	4.5	0.29	0.043	2.8	1.6	4.5	4.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0753	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	21.7022210456623	-0.12232758966437	3.953	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	59.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.95	1.58	5.28	8.6	16.7	4.36	4.51	0.163	34.5	1.52	1.94	1.6	4.66	3.21	14.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.12232758966437	-100	-100	-100	-100	-100	-100
C128950	 128-95-0	1,4-Diaminoanthraquinone	1,4-Diaminoanthraquinone		anthraquinone	Dye	125	10	0.08	10	0.08	5	1	0.2	4.32	7.5	5.2	0.45	3	0.29	1.7	15	3.2	5	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00512	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.13592503293786	-5	1.216	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	70.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.17	1.69	4.76	0.751	5.95	3.34	0.0914	0.365	22.5	7.81	2.49	9.51	2.17	4.94	11.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C128639021	 128639-02-1	Carfentrazone-ethyl (F8246) (Benzenepropanoic acid, .alpha.-2-dichloro-5-{4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4- triazol-1-yl}-4-fluoro-, ethyl ester)	Carfentrazone-ethyl	PPO	Class 4.257	Herbicide	736	12	0.016	12	0.016	24	1	0.042	4.31	5.4	4.8	0.52	3	0.29	0.21	8	1	4.7	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0116	0	0	0	0	0	0	0	0	0	4.88e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0116	0	0	0	0	0	0	0	0	0	0.0527701172638597	-5	4.455	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.734	0.449	2.52	0.654	1.05	0.141	1.74	0.768	9.7	23.4	1.24	15.3	11.7	15.7	2.38	NA	NA	NA	100	100	100	100	100	100	100	100	3.59	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C129000	 129-00-0	Pyrene	Pyrene		PAH	Coal tar (By-product)	632	20	0.032	1	0.0016	23	3	0.13	3.72	5.8	4.8	0.37	4.7	0.29	0.015	3.7	2.1	4.6	4.8	0.00907	0	0	0.0277	0	0	0	0	0	0	0	0	0	0	0.0155	0.00132	0	0.0179	0	0	0.00702	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000444	0	0.00109	0	0	0	0	0	0	0	0	14.9	0	0	0	4.95	13.9312154223339	-5	5.149	0	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	4	2	0.0277	0.01863	0	1	0	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	30.4	30.9	1e+06	35.8	1e+06	1e+06	6.49	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.29	1.79	30.6	27.6	20.2	27.2	0.878	0.284	21.7	7.64	2.13	8.96	5.01	1.44	15.8	NA	NA	NA	100	100	100	100	100	100	100	100	208	208	79.7	95.7	104	79.7	95.7	-100	-100	-100	-100	-100	-0.250632553291399	-0.274852278746071	-100	-0.493378425587252	-100	-100	-100	-100	-100	-100	-100	-100	-100
C129066	 129-06-6	3-(alpha-Acetonylbenzyl)-4-hydroxycoumarin sodium salt	Sodium warfarin	F2	warfarin-like	Pharmaceutical	125	4	0.032	4	0.032	5	0	0	4.17	5.1	4.3	0.21	3	0.29	0.88	7.1	0.91	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	17.6696432167725	NA	2.707	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.35	0.0353	5.33	1.66	2.42	1.81	2.04	0.869	15.7	6.46	2.32	4.15	9.43	2.13	11	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C129179	 129-17-9	C.I. Acid Blue 1, sodium salt; C.I. Food Blue 3; Patent Blue Violet; Patent Blue VF	Sulfan blue		aniline dye sulfuric acid	Dye	125	7	0.056	0	0	5	2	0.4	4.08	5.5	5.2	0.34	4.8	0.29	-0.69	2.5	1.4	4.7	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.386	0	0	0	0	0	0	0	0	5.49e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.167	0	9.65	0	0	4.82	0.095578452087094	2.50147904229359	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.58	NA	NA	NA	0.889	0.682	1.42	5.34	1.08	0.385	0.384	1.04	12.3	4.33	0.543	4.11	0.554	8.44	82.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.50147904229359
C129453618	 129453-61-8	Fulvestrant (ICI 182780) (Faslodex) 7alpha-[9[(4,4,5,5,5-Pentafluropentyl)sulfinyl]nonyl]-estra-1,3,5(10)-triene-3, 17 beta diol)	Fulvestrant	ESR1 ESR2	steroid E	Pharmaceutical	582	39	0.067	18	0.031	19	4	0.21	4.38	8.6	5.8	0.86	5.3	0.29	0.5	11	4.2	4.6	5.7	0	0.953	0	0	0.0135	0	0	0	0.00255	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.516	0	0	0.0135	0	0	0	0.00255	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	100	0	18	50	21.4392680197396	6.3768916466991	8.062	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	14	5	0.953	0.953	1	1	1	0	0	1	1	24 ER Antagonist	0	0	0.503	0.0123	9.66	0.108	0.14	0.105	0.193	0.0284	0.0402	0.00589	0.0116	1e+06	1e+06	1e+06	1e+06	7.87	0.0187	0.00657	56.5	101	93.7	277	465	295	629	140	225	120	99.5	3.03	3.49	5.33	20	50.2	104	104	31	80.6	80.6	100	30	100	100	100	100	100	100	124	124	38.3	46	38.4	49.3	92	2.83216491943317	8.34163652463069	-1.55517088008458	6.25135041599132	5.86607068927977	6.29317392097986	5.38943153917102	8.23444152437901	7.71856331337367	10.5699720128351	9.56376113352473	-100	-100	-100	-100	-0.598000647016607	9.40807234361412	10.9610162436761
C129630199	 129630-19-9	Pyraflufen-ethyl (Ethyl 2-chloro-5-[4-chloro-(5-difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxyacetate)	Pyraflufen-ethyl		pyridine alkoxy carboxylic acid halide	Herbicide	736	13	0.018	13	0.018	24	1	0.042	4.26	7.8	4.6	0.42	3	0.29	1.8	16	3.5	4.6	4.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.25072159328266	NA	5.127	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.477	0.512	3.19	1.41	1.45	1.09	1.78	0.273	10.9	2.89	0.79	2.32	19.8	2.62	11.1	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C130143	 130-14-3	Sodium 1-naphthalenesulfonate	Sodium 1-naphthalenesulfonate		naphthalene sulfuric acid	Adjuvant; pesticide	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.12616581371667	NA	1.585	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.77	1.1	1.72	1.38	4.93	1.21	13.9	0.529	10.6	5.08	1.86	2.26	16	2.66	9.32	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1300727	 1300-72-7	Sodium xylenesulfonate (Benzenesulfonic acid, dimethyl-, sodium salt)	Sodium xylenesulfonate		phenyl sulfuric acid	Solvent	632	5	0.0079	5	0.0079	23	1	0.043	4.95	6.4	6.2	0.29	3	0.29	-1	12	1.5	5.8	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.89592904897147	NA	1.473	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.829	0.497	4.79	1.44	1.5	1.67	0.207	0.0662	4.71	4	2.93	5.51	11.2	4.97	8.36	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1300738	 1300-73-8	Dimethylaniline (Benzenamine, ar,ar-dimethyl-)	Dimethylaniline		aniline	Chemical reactant	125	4	0.032	4	0.032	5	0	0	4.04	4.5	4.3	0.22	3	0.29	-0.16	5	0.41	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00211	0	0	0	0	0	0	0	0	0	4.85e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00211	0	0	0	0	0	0	0	0	0	2.42118130307202	4.60537389344388	1.988	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	77.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.65	3.81	1.21	1.87	0.336	0.774	0.5	0.492	13.9	26.4	1.31	8.61	0.253	3.31	19.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.60537389344388	-100	-100	-100	-100	-100
C1303113	 1303-11-3	Indium arsenide	Indium arsenide		heavy metal salt	Semi-conductor	632	4	0.0063	4	0.0063	23	0	0	4.25	5	4.6	0.46	3	0.29	0.017	6.7	0.71	NA	NA	0	0	0	0	0	0	0	0.188	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.188	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14.9	0	0.000131403323564513	6.41636954163398	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.188	0.188	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.7	1e+06	1e+06	NA	NA	NA	0.644	0.156	5.64	1.47	0.542	0.178	0.493	0.42	12.2	2	2.9	30.6	52.4	4.35	4.15	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.41636954163398	-100	-100
C13071799	 13071-79-9	Terbufos (O,O-diethyl S-(((1,1-dimethylethyl)thio)methyl)phoshorodithioate) (Counter 15G)	Terbufos	ACHE	thiophosphate alkyl	Insecticide	582	26	0.045	3	0.0052	19	4	0.21	4.45	5.9	4.7	0.22	4.5	0.29	1.4	4.7	1.5	4.4	4.6	0.0865	0	0	0	0	0.055	0	0	0	0	0	0	0	0	0.00277	0	0.00123	0	0.000377	0	0.00434	0.00403	0	0.0134	0	0	0.00768	0	0	0	0	0.0592	3.32e-05	0	0	0	0	0	0	0	0.0219	0	0.00123	0	0.000377	0	0.00434	0.00403	0	0.0134	0	0	0	0	0	0	0	0.0227640769588139	0.985800987256128	4.636	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	5	0.0865	0	0	1	1	1	1	1	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	26.5	1e+06	31	1e+06	19.1	1e+06	15.8	13.3	1e+06	23.1	16.8	1e+06	1e+06	NA	NA	NA	19.7	7.09	69.1	10.6	40.7	9.32	81.1	17.4	57.7	42.4	2.83	40.3	25.3	6.8	2.21	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	0.656935957487011	-100	0.424081939606889	-100	1.14308959441311	-100	1.28314892261456	1.12793932520998	-100	1.41404687338308	0.851364298078263	-100	-100
C131113	 131-11-3	Dimethyl phthalate	Dimethyl phthalate		phthalate	Plastics	736	4	0.0054	4	0.0054	24	0	0	4.24	4.8	4.4	0.21	3	0.29	0.45	6.2	0.56	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.9832421803051	NA	0.926	2	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.07	0.367	3.34	3.49	4.2	0.588	1.4	0.509	4.46	7.74	3.33	2.99	20.6	2.95	5.44	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C131179	 131-17-9	Diallyl phthalate (1,2-Benzenedicarboxylic acid, di-2-propenyl ester)	Diallyl phthalate		phthalate	Plastics	633	26	0.041	26	0.041	23	0	0	4.18	6.5	4.4	0.11	3	0.29	1.5	12	2.3	NA	NA	0.000303	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.103	0	0	0	0	0	0.000303	0	0	0	0	5.31e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.103	0	0	0	0	0	11.1	0	0	0	3.71	9.57964808521449	5.26725769990865	2.791	1	0	-5000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.000303	0	0	1	1	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	47.6	1e+06	36	37.1	1e+06	1e+06	39.2	1e+06	50.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	26.4	11.1	63.3	25.8	19.5	14.1	33.2	12.5	31.8	17.5	1.01	22.1	25.3	2.58	4.48	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	5.04956689161438	-100	5.46424631654928	5.41956168860036	-100	-100	5.33781794777167	-100	5.06509565500755	-100	-100	-100	-100	-100	-100
C131180	 131-18-0	Dipentyl phthalate (Di-n-pentylphthalate)	Dipentyl phthalate		phthalate	Plastics	632	38	0.06	0	0	23	9	0.39	3.81	5.2	4.6	0.23	4.7	0.29	-0.8	1.9	1.4	4.5	4.9	0.0377	0.0532	0	0	0.0279	0	0	0	0	0	0	0	0	0	0.0154	0	0.00536	0	0.0124	0	0	0	0	0	0	0	0.000311	0.000701	0	2.21e-06	0.0077	0	0	0	0	0	0	0	0	0	0.0266	0	0.00536	0	0.0124	0	0	0	0	0	0	0	19.2	0	0	0	6.39	8.48405997161306	0.567160843367027	4.539	1	1	-2.78	1	1	-4.824	0	0	-10000	0	0	-10000	7	3	0.0532	0.0155	0	1	1	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	41.2	1e+06	21	14.7	27.1	1e+06	13.1	13.1	49.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	45.9	9.61	72.7	27.9	35.2	16.8	64.1	41.1	24.2	15	1.71	4.63	3.51	7.8	2.36	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-0.39431157887829	-100	0.606208271310881	1.1357408206435	0.227609267139167	-100	1.30682326961344	1.30682326961344	-0.21876741587295	-100	-100	-100	-100	-100	-100
C131555	 131-55-5	2,2',4,4'-Tetrahydroxybenzophenone	2,2',4,4'-Tetrahydroxybenzophenone		phenol-phenol [CO]	UV-absorber (Cosmetics)	582	63	0.11	18	0.031	19	2	0.11	4.21	7.3	5.1	0.61	4.6	0.29	1.1	9	3.1	4.5	4.7	0.572	0	0.101	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.272	0	0.101	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	68.5	0	70.1	51.6	63.4	19.4109767250121	4.60673039087943	1.391	1	1	-1.03	0	0	-10000	0	0	-10000	0	0	-10000	16	6	0.572	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	0.268	0.0534	0.176	6.61	4.38	1.94	3.21	1.47	1.96	2.34	2.25	0.983	0.78	12.3	2.06	0.702	1e+06	1e+06	96.9	98.2	93.4	123	98.2	116	133	123	136	102	82.3	93.6	110	98.7	103	129	1.77	2.63	50	50	50	100	100	100	100	100	100	100	100	200	66.7	34.3	41.2	25	76.7	92	6.04821294874668	8.44319285557183	6.67250692196614	2.42456485232595	3.03554452456745	4.2445740121934	3.49693649154795	4.65645007200195	4.22934684030186	3.96625971274814	4.02448820503681	4.59480517834707	5.83474400146374	2.05583494387387	4.70872147206858	5.27150322130951	-100	-100
C131566	 131-56-6	2,4-Dihydroxybenzophenone (Methanone, (2,4-dihydroxyphenyl)phenyl-) (4-benzoylbenzene-1,3-diol)	2,4-Dihydroxybenzophenone		phenol-phenyl [CO]	UV-absorber	125	30	0.24	30	0.24	5	1	0.2	4.05	6.9	4.8	0.78	3	0.29	0.86	13	2.9	4.1	4.1	0.45	0	0.0479	0	0	0.00648	0	0	0	0	0.00439	0.0335	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.304	0	0.0479	0	0	0.00648	0	0	0	0	0.00439	0.0335	0	0	0	0	0	0	0	0	0	0	0	0	0	0	31.3	0	41.2	54.7	42.4	19.3172869283335	8.32134326450697	2.408	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	16	6	0.45	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	4.81	1.22	0.121	22.4	22	4.9	17.1	3.74	4.94	6.09	8.15	1.39	1.8	22	9.62	1.96	1e+06	1e+06	70.6	84.3	81.3	170	212	177	274	106	141	96.7	102	83	89.2	69.1	124	139	16.2	7.73	50	50	50	100	100	100	100	100	30	100	100	66.7	66.7	34.8	41.1	25	76.7	92	7.31742100663957	9.35411363492415	12.7848342177208	6.16864382962315	6.19539475596699	8.42503222919599	6.56946962764637	8.82610610746786	8.41296194933916	8.10225319253263	7.6696749592571	9.47295804724	9.81407349924213	6.74864712841397	7.97673554084436	9.30317250605727	-100	-100
C131577	 131-57-7	2-Hydroxy-4-methoxybenzophenone	2-Hydroxy-4-methoxybenzophenone		phenol-phenyl [CO]	UV-absorber	125	21	0.17	21	0.17	5	0	0	3.84	6.4	4.4	0.59	3	0.29	1.6	12	2.6	NA	NA	0.0791	0	0	0	0	0.0252	0	0	0	0	0	0	0	0	0.0342	0	0	0	0	0	0.0432	0	0	0.00933	0	0	0.0791	0	0	0	0	0.0252	0	0	0	0	0	0	0	0	0.0342	0	0	0	0	0	0.0432	0	0	0.00933	0	0	17.5	0	0	0	5.83	17.3860061822722	7.36540676954864	3.05	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	4	0.0791	0	0	1	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	30.4	1e+06	42.2	1e+06	1e+06	1e+06	7.02	7.27	44.2	15.1	0.39	1e+06	1e+06	NA	NA	NA	23.5	4.07	101	22.6	63.7	16.1	0.891	0.168	58.6	44.1	26.6	64.8	31.6	6.16	2.89	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	75.7	92	100	38.3	46	-100	-100	-100	-100	-100	5.71526316424618	-100	5.22833571309976	-100	-100	-100	7.66818264592314	8.22564021121765	5.71284264553884	7.30738657858708	11.7001964282278	-100	-100
C131704	 131-70-4	Monobutyl Phthalate (MBP)	Monobutyl phthalate		phthalate	Metabolite of diisobutyl phthalate (CASRN 84-69-5)	736	5	0.0068	5	0.0068	24	1	0.042	4.27	5.8	4.8	0.75	3	0.29	0.25	9.7	1.6	5.8	5.8	0	0	0.0379	0	0	0	0	0	0	0	0.0379	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0379	0	0	0	0	0	0	0	0.0379	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.0119978242824	4.46731814376433	2.256	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0379	0.0379	1	0	0	0	0	0	0	05 NAI single hit	0	0	1e+06	32.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	98.8	NA	1.67	2.02	0.048	1.65	1.89	0.85	0.349	0.325	5.14	3.86	1.28	2.82	10.7	2.56	7.36	NA	50	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	4.46731814376433	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C131341861	 131341-86-1	Fludioxonil (Maxim 4FS)	Fludioxonil		phenyl-pyrole ether nitrile fluoride	Fungicide	736	64	0.087	5	0.0068	24	13	0.54	3.89	7.7	4.7	0.21	4.9	0.29	2.1	9.6	3.8	4.7	5.3	0.085	0	0	0	0	0.0291	0	0	0	0	0	0	0	0	0.00154	0	0.0041	0	0	0	0.0114	0.0139	0.000656	0	0	0.000762	0.00126	0	0	0	0	0.0492	0	0	0	0	0	0	0	0	0.00154	0	0.0041	0	0	0	0.0114	0.0139	0.000656	0	0	0.000762	0	16.6	0	0	8.29	5.06951173264486	0.611991125944494	2.943	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.085	0	0	1	0	1	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	22.3	1e+06	15	1e+06	1e+06	1e+06	3.05	6.03	12.4	1e+06	1e+06	1e+06	29	NA	NA	NA	10.3	0.524	58.5	22.8	61.7	22.4	3.91	0.775	102	73.8	24.3	19.7	20.8	33.3	63.2	NA	NA	NA	100	100	100	100	100	100	100	100	58	58	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-0.317082859300415	-100	0.271629567322777	-100	-100	-100	1.06394677261281	1.69982330564212	1.10748798439351	-100	-100	-100	-0.15385801500384
C13171001	 13171-00-1	Ethanone, 1-[6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]-	1-(6-tert-Butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanone		phenyl ketone	Fragrance ingredient	125	31	0.25	31	0.25	5	1	0.2	3.82	6.1	4.4	0.45	3	0.29	1.3	11	2.3	4.2	4.2	0.00855	0	0	0.00428	0	0	0	0	0	0	0	0	0	0	0.0861	0	0.000874	0	0	0	0.0118	0	0	0	0	0	0	0	0	0	0	6.5e-06	0	0	0	0	0	0	0	0	0.0125	0	0.00205	0	0	0	0.0204	0	0	0	0	0	0	0	0	4.87	0	17.8663640643455	-5	4.133	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.00855	0	0	1	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	13	1e+06	15.7	1e+06	1e+06	1e+06	10.8	1e+06	1e+06	1e+06	24.3	1e+06	1e+06	NA	NA	NA	3.58	0.884	60.6	6.39	30.6	3.37	5.79	0.943	22.3	8.23	1.16	5.78	26.1	2.91	22.6	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	6.97645163419941	-100	6.69628391694725	-100	-100	-100	-100	-100	-100	-100	5.56555343422797	-100	-100
C131807573	 131807-57-3	Famoxadone (2,4-Oxazolidinedione, 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-)	Famoxadone	Mitochondria	phenyl-phenyl [O] etc	Fungicide	736	64	0.087	10	0.014	24	14	0.58	3.76	5.9	4.7	0.32	4.7	0.29	0.31	3.9	2.1	3.8	5.8	0	0	0	0	0	0	0	0	0.36	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00392	0.0175	0	0	0	0	0	0	0	0	0.126	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00392	0.0175	0	63.1	0	0	31.5	4.68211464728802	2.22121476635374	4.184	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.36	0.36	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.8	7.7	NA	NA	NA	2.6	0.497	0.796	0.814	1.76	0.00612	0.388	0.85	17.4	7.49	9.96	13	3.41	71.3	92.2	NA	NA	NA	100	100	100	100	100	100	100	100	6.23	6.23	77	92.5	25.1	77	92.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.97006938984996	2.47236014285752
C131860338	 131860-33-8	Azoxystrobin	Azoxystrobin	Mitochondria	strobin	Fungicide	763	88	0.12	7	0.0092	26	13	0.5	3.68	6.3	4.8	0.43	4.7	0.29	0.32	5.4	2.6	4.4	5.2	0	0	0	0	0	0	0	0.000686	0.3	0	0	0	0	0	0	0	0	0	0	0	0.00201	0	0	0	0.00507	0.0236	0	0	0	0	0	2.85e-05	0	0.000686	0.0669	0	0	0	0	0	0	0	0	0	0	0	0.00201	0	0	0	0.00507	0.0236	0	65.1	0	26.8	32.5	3.19219786649043	1.25824781373099	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.3	0.3	0	0	0	1	0	1	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.5	1e+06	1e+06	1e+06	13.1	20.1	10.4	NA	NA	NA	0.989	0.711	2.8	1.06	2.67	1.14	1.4	9.72	23.8	4.09	4.74	2.7	69.3	75.6	94.5	NA	NA	NA	100	100	100	100	100	100	100	100	211	211	80.9	97.1	42.2	80.9	97.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.69309641713397	-100	-100	-100	0.520624746228099	0.920511235905045	1.89875885565683
C13194484	 13194-48-4	Ethoprophos (Ethoprop)	Ethoprop	ACHE	thiophosphate alkyl	Insecticide	736	13	0.018	13	0.018	24	1	0.042	4.17	5.8	4.8	0.47	3	0.29	0.8	9.7	1.7	4.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00644670914781972	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.85	0.519	3.82	3.16	1.57	1.92	1.05	0.303	15.7	11.4	4.02	4.73	24.3	5.9	9.74	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	79	94.8	106	79	94.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C131983727	 131983-72-7	Triticonazole (5-[(4-Chlorophenyl)methylene]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol)	Triticonazole	Sterol synthesis	conazole (triazoles)	Fungicide	737	27	0.037	13	0.018	24	2	0.083	4.41	8	5.3	0.95	4.8	0.29	0.58	11	3.6	3.9	5.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.16761106017529	NA	4.181	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.3	1.02	4.26	3.1	3.47	4.54	2.28	0.679	17	12.2	0.543	1.79	16.9	1.49	14.9	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	99.5	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C132649	 132-64-9	Dibenzofuran	Dibenzofuran		benzofuran	Additive;pesticide	632	6	0.0095	6	0.0095	23	0	0	4.03	6.7	4.9	0.86	3	0.29	0.72	13	2.7	NA	NA	0.00251	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0131	0	0	0.115	0	0	0.00251	0	0	0	0	2.94e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0131	0	0	0.115	0	0	0	0	0	0	0	16.6463499749982	5.1363276580045	3.975	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00251	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	37.9	1e+06	1e+06	44.4	1e+06	1e+06	1e+06	NA	NA	NA	1.36	0.7	7.39	3.38	1.23	1.31	0.167	0.162	25	0.315	1.95	49	23.4	4.32	4.19	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.56651532855753	-100	-100	5.70613998745147	-100	-100	-100
C132650	 132-65-0	Dibenzothiophene	Dibenzothiophene		benzofuran	Flavor and Fragrance ingredient	125	2	0.016	2	0.016	5	0	0	4.16	4.5	4.3	0.22	3	0.29	-9.1e-15	5	0.29	NA	NA	0.00976	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0402	0	0	0	0	0	0.0199	0	0	0	0	0	0.00976	0	0	0	0	8.98e-05	0	0	0	0	0	0	0	0	0.0402	0	0	0	0	0	0.0199	0	0	0	0	0	6.73	0	0	0	2.24	10.0040248582111	-5	4.206	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00976	0	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	34.7	1e+06	1e+06	1e+06	1e+06	1e+06	58.3	95.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	19.2	1.62	54.5	16.6	12	7.82	0.462	2.6	48.8	20.5	4.4	11.6	22.9	5.73	8.88	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	5.51885012638245	-100	-100	-100	-100	-100	5.02103793402977	-100	-100	-100	-100	-100	-100
C1320076	 1320-07-6	C.I. Acid orange 24, monosodium salt	C.I. Acid orange 24, monosodium salt		phenyl sulfuric acid dye	Dye	125	11	0.088	11	0.088	5	0	0	4.06	5.6	4.9	0.67	3	0.29	-0.13	8.8	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.7770795363847	4.76617972293289	2.415	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	80.7	73.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.04	1.35	0.35	1.09	2.24	0.892	0.592	0.127	52.2	30.6	0.978	2.82	1.95	7.07	14.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.65203296908038	4.8803264767854	-100	-100	-100	-100	-100
C1321740	 1321-74-0	Divinylbenzene	Divinylbenzene		phenyl ene	Chemical reactant	125	6	0.048	6	0.048	5	0	0	4.13	5.4	4.6	0.34	3	0.29	0.49	8.1	1.2	NA	NA	0	0	0	0	0	0.103	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.117	0	0	0	0	0	0	0	0	0	0	0.103	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.117	0	0	0	0	0	0	0	0	0	0	11.4390114813344	-5	3.551	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.103	0.103	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.14	33.5	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.23	4.49	8.58	5.44	8.3	8.01	0.234	3.43	36.8	25.5	1.99	3.92	4.14	7.39	30.1	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	294	353	19.2	294	353	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.1742436755718	-100	-100	-100	-100	-100	-100
C1323199	 1323-19-9	Sodium 2,4,7-tri(propan-2-yl)naphthalene-1-sulfonate	Sodium 2,4,7-tri(propan-2-yl)naphthalene-1-sulfonate		naphthalene sulfuric acid	Adjuvant; pesticide	125	14	0.11	14	0.11	5	1	0.2	4.29	6.4	4.7	0.38	3	0.29	1.2	12	2.1	4.5	4.5	0	0	0	0	0	0.00392	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0032	0.000649	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.7534571335391	6.25959342404268	4.444	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00392	0.00392	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.7	29.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.38	1.25	4.69	3.47	0.688	1.65	0.227	0.0635	53.6	36.5	1.51	5.74	12.1	16.5	6.02	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	78.9	94.6	103	78.9	94.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.24959572245036	6.26959112563499	-100	-100	-100	-100	-100
C1323382	 1323-38-2	Glyceryl monoricinoleate	Glyceryl monoricinoleate		alcohol-3 carboxylate ene	Emulsifier/chemical intermediate	125	23	0.18	23	0.18	5	1	0.2	3.82	4.8	4	0.16	3	0.29	1	6.3	1	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0111	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.92159728435804	5.99024095637404	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	23.9	1e+06	1e+06	1e+06	25	1e+06	1e+06	NA	NA	NA	0.895	5.63	1.2	1.63	2.52	2.68	0.625	0.14	24.4	12.3	2.97	9.85	29.2	32.1	8.48	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.45709136772425	-100	-100	-100	5.52339054502383	-100	-100
C13254347	 13254-34-7	2,6-Dimethyl-2-heptanol	2,6-Dimethyl-2-heptanol		alcohol ter	Flavor and Fragrance ingredient	125	1	0.008	1	0.008	5	0	0	4.32	4.3	4.3	0	3	0.29	NA	4.5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.54040996451825	NA	2.821	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.653	2.57	4.96	1.84	0.95	0.43	0.612	0.555	13.4	0.981	3.34	13	11.6	1.83	7.73	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C13292461	 13292-46-1	Rifampicin (Rif) (Rifampin)	Rifampicin	DNA	Pharma Class 4.44	Pharmaceutical	632	11	0.017	1	0.0016	23	5	0.22	4.17	6.1	4.9	0.54	4.7	0.29	0.5	4.7	1.9	4.6	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.61174382614895	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.09	0.0826	1.79	1.75	3.12	1.36	0.129	0.22	0.781	1.32	2.99	29.9	2.68	14.8	17.5	NA	NA	NA	100	100	100	100	100	100	100	100	125	125	38.3	0.0736	62.5	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C133062	 133-06-2	Merpan	Captan		phthalimide	Fungicide	736	87	0.12	5	0.0068	24	15	0.62	4.08	6.1	4.9	0.29	4.8	0.29	0.97	4.4	2	4.1	5.7	0	0	0	0	0	0	0	0	0.231	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0241	0	0	0	0	0	0	0	0	0.000915	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00924	0	0	0	0	0	0.0612712015291781	0.659420994525445	2.802	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.231	0.231	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	19.8	18.5	NA	NA	NA	0.307	-0.194	0.565	0.594	1.37	-0.17	1.69	0.328	3.86	7.87	2.83	5.33	14.4	84.7	75.1	NA	NA	NA	100	100	100	100	100	100	100	100	4.61	4.61	38.3	46	24.6	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.609009275887338	0.709832713163551
C133073	 133-07-3	Folpet (Folpan)  (N-(Trichloromethylthio)phthalimide)	Folpet		phthalimide	Fungicide	736	54	0.073	5	0.0068	24	14	0.58	3.83	5.9	4.7	0.21	4.7	0.29	0.57	4.2	2.1	3.8	5.8	0	0	0	0	0	0	0	0	0.173	0	0	0	0	0	0	0	0	0	0	0	0.00155	0	0	0	0	0.0923	0	0	0	0	0	0	0	0	0.00166	0	0	0	0	0	0	0	0	0	0	0	0.00155	0	0	0	0	0.0645	0	0	0	0	0	0.711841234349885	1.02231257319671	2.686	1	1	-1.91	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.173	0.173	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.9	1e+06	1e+06	1e+06	1e+06	38.8	17.1	NA	NA	NA	3.97	-0.386	1.56	-1.34	0.00474	0.421	0.103	0.697	28.3	8.97	12.3	4.45	7.96	71.2	87	NA	NA	NA	100	100	100	100	100	100	100	100	38.7	38.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.38725099689609	-100	-100	-100	-100	0.231631107355445	1.4480556153386
C133904	 133-90-4	Chloramben (Amiben)	Chloramben		aniline carboxylic acid halide	Herbicide	632	0	0	0	0	23	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.85687849819845	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.273	1.11	3.6	0.516	0.963	1.41	1.76	0.328	1.68	0.154	1.65	7.14	13.5	1.91	3.74	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1330785	 1330-78-5	Tricresyl phosphate (Tritolyl phosphate) (Phosphoric acid, tris(methylphenyl) ester)	Tricresyl phosphate		phenyl phosphate	Plasticizer/flame retardant/solvent	125	10	0.08	10	0.08	5	0	0	5.03	6.2	5.5	0.42	3	0.29	0.38	11	1.2	NA	NA	0	0	0	0	0	0.077	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0322	0	0	0	0	0	0	0	0	0	0.077	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0322	0	0	0	0	7.29	0	0	0	2.43	17.1504922921399	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.077	0.077	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	7.14	6.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	18.6	12.8	19.9	20.8	6.14	2.91	2.61	2.88	23.6	26.8	1.32	8.05	8.26	2.65	9.03	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.47468017946845	-100	-100	-100	-100	-100
C1330865	 1330-86-5	Hexanedioic acid, diisooctyl ester	Diisooctyl adipate		carboxylate di	Plasticizer	125	3	0.024	3	0.024	5	0	0	4.58	5.2	4.8	0.37	3	0.29	0.26	7.6	0.65	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.08613114409374	NA	6.65	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.231	0.284	3.08	1.22	1.81	1.47	8.55	0.122	9.69	0.793	1.64	3.05	18.5	18.5	12.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C13301616	 13301-61-6	C.I. Disperse Orange 37 (Propanenitrile, 3-[[4-[(2,6-dichloro-4-nitrophenyl)azo]phenyl]ethylamino]-)	C.I. Disperse orange 37		phenyl-phenyl [NN] amine nitro nitrile halide	Dye	125	14	0.11	14	0.11	5	1	0.2	4.23	6.4	4.9	0.43	3	0.29	1	12	2.2	4.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.193	0	0	0	0	0	0	0	0	0	0	4.89e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0342	0	0	0	0	0	0	0	0	0	0	0.00136294539320738	7.55631614037944	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.73	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.06	3.62	5.01	5.46	1.42	1.45	0.175	0.469	46.5	9.98	1.04	5	6.71	18.9	9.48	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.55631614037944	-100	-100	-100	-100	-100	-100
C13311847	 13311-84-7	Flutamide	Flutamide	AR	flutamide-like	Pharmaceutical	633	47	0.074	4	0.0063	23	8	0.35	3.81	6.5	4.6	0.71	4.5	0.29	0.76	6.6	2.7	3.8	5	0	0	0	0	0	0	0	0	0.00208	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.193	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0391	0	18.9	0	0	9.44	0.0400353956095507	0.954814909707518	3.343	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00208	0.00208	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	45.1	22.7	NA	NA	NA	1.14	0.447	0.375	1.24	1.8	1.29	0.0459	1.22	6.86	2.24	1.26	2.11	38.2	62.4	65.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	78.5	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.445200660278527	1.46442915913651
C1333397	 1333-39-7	Phenolsulfonic acid (Benzenesulfonic acid, hydroxy-)	Phenolsulfonic acid		phenol sulfuric acid	PlasticizerChemical reactant/catalyst	125	2	0.016	2	0.016	5	0	0	4.89	5.3	5.1	0.33	3	0.29	-6.1e-15	8	0.44	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.13	0	0	0	0	0	0	0	0	0	0	0	13.242267659535	8.49959030060494	1.251	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.66	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.55	0.691	4.03	1.12	5.13	1.03	6.48	35.9	9.42	2.31	2.06	4.23	-4.28	2.74	5.43	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.49959030060494	-100	-100	-100	-100	-100	-100	-100
C1335462	 1335-46-2	Ionone, methyl-	Ionone, methyl-		ketone ene	Fragrance ingredient	125	11	0.088	11	0.088	5	1	0.2	4.22	5.3	4.4	0.26	3	0.29	1.1	7.8	1.1	4.2	4.2	0	0	0	0	0	0.143	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0534	0	0	0	0	0	0	0	0	0	0	0.0423	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0534	0	0	0	0	0	0	0	0	0	0	8.39265471619392	6.46871194090078	3.481	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.143	0.143	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18	23.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.2	1.29	21.1	0.873	13.1	4.35	0.299	1.68	47.4	32.4	1.43	5.13	5.46	2.21	8.91	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.37381891259061	6.56360496921095	-100	-100	-100	-100	-100
C1338438	 1338-43-8	Sorbitan, mono-(9Z)-9-octadecenoate (Sorbitan monooleate)	Sorbitan, mono-(9Z)-9-octadecenoate		sorbitan-like	Surfactant/emulsifier	632	8	0.013	8	0.013	23	0	0	4.14	7.6	4.6	0.24	3	0.29	1.9	16	3.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.3617825021895	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.14	0.228	4.04	0.71	3.91	1.09	0.492	0.236	6.52	1.34	3.39	4.55	16.3	28.9	5.26	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C133855988	 133855-98-8	Epoxiconazole	Epoxiconazole				145	24	0.17	24	0.17	5	0	0	4.13	6.5	4.9	0.81	3	0.29	0.45	12	2.3	NA	NA	0.00645	0	0	0.22	0	0	0	0	0	0	0	0	0.00443	0	0.00458	0.000938	0.00464	0.00117	0	0	0.000423	0	0	0	0	0	0.00645	0	0	0.22	0	0	0	0	0	0	0	0	0.00443	0	0.00458	0.000938	0.00464	0.00117	0	0	0.000423	0	0	0	0	0	NA	NA	NA	NA	NA	0	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	2	0.22	0.21355	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	21.9	39.1	12.5	29.3	13.7	17.8	1e+06	1e+06	18	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	57.3	85.5	90	160	53.6	38.3	7.38	3.95	19.5	5.9	3.85	2.69	15.5	28	33	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	6.20215848632014	5.34161012414931	7.03468012648809	5.76997957020732	6.8985876959568	6.50990603073115	-100	-100	-100	-100	-100	-100	-100	-100	-100
C134032	 134-03-2	(+)-Sodium L-ascorbate (Sodium ascorbate) (l-Ascorbate, sodium)	Sodium L-ascorbate		ascorbate	Antioxidant (food)	632	9	0.014	9	0.014	23	1	0.043	4.33	5.2	4.8	0.4	3	0.29	0.011	7.6	0.88	3.8	3.8	0	0	0	0	0	0	0	0.149	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.149	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	22.7	0	2.20823973669781	7.60065941254179	-1.851	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.149	0.149	0	0	0	0	0	1	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.17	1e+06	1e+06	NA	NA	NA	2.2	0.311	4.1	0.148	0.489	0.274	0.645	0.411	9.38	2.72	1.56	9.8	63.7	2.73	3.54	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.6	92	25	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.60065941254179	-100	-100
C134203	 134-20-3	Methyl 2-aminobenzoate (Methyl anthranilate) (Benzoic acid, 2-amino-, methyl ester)	Methyl 2-aminobenzoate		aniline carboxylate	Fragrance ingredient/bird repellant/natural product	632	1	0.0016	1	0.0016	23	0	0	4.25	4.2	4.2	0	3	0.29	NA	4.3	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.77390724868474	NA	1.626	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.56	1.95	1.02	0.709	1.76	0.0273	0.0242	0.227	3.24	2.43	1.77	2.18	6.51	6.18	3.53	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C134316	 134-31-6	8-Hydroxyquinoline sulfate	8-Hydroxyquinoline sulfate		quinoline alcohol	chelating agent/bacteriostat	125	12	0.096	2	0.016	5	3	0.6	3.98	6.6	5.3	0.95	5.5	0.29	0.12	3.7	2.6	4.4	6.5	0.00212	0.00444	0.0171	0	0	0	0	0	0	0	0.0171	0	0	0	0	0.0334	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.9	0	0	0	4.29	6.32027845207812	-3.01534339932588	2.134	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.0171	0.01498	1	1	0	0	1	0	0	11 BAI low Z	1	0	1e+06	26	1e+06	1e+06	1e+06	1e+06	30.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	42.4	1e+06	1e+06	1e+06	1e+06	NA	74.2	NA	3.07	0.692	4.6	34.5	4.18	9.85	0.271	0.551	13.7	5.51	23.5	2.9	5.82	1.73	5.39	NA	50	NA	100	100	100	100	100	100	100	100	200	22.2	73.3	88	100	73.3	88	-100	-3.63387776238073	-100	-100	-100	-100	-2.74059657081484	-100	-100	-100	-100	-100	-100	-2.67155586478207	-100	-100	-100	-100
C134623	 134-62-3	N,N-Diethyl-3-methylbenzamide (N,N-Diethyl-m-toluamide)  (DEET)	N,N-Diethyl-3-methylbenzamide	ACHE	phenyl amide	Insecticide	736	4	0.0054	4	0.0054	24	1	0.042	4.36	5.4	4.9	0.54	3	0.29	-0.029	8.2	1	4.8	4.8	0	0	0	0	0	0	0.0296	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.163	0	0	0	0	0	0	0	0	0.0296	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.163	0	0	0	0	0	0	0	0.496816653270933	8.06743904962908	2.256	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0296	0.0296	0	0	0	0	1	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	21	3.9	1e+06	1e+06	1e+06	NA	NA	NA	2.23	0.359	2.15	1.39	0.376	0.113	0.469	0.106	3.43	1.73	23.6	65.7	12.5	1.49	7.43	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.81771242972756	9.31716566953059	-100	-100	-100
C134002601	 134002-60-1	CP-085958	CP-085958		Pharma Class 4.166	Pharmaceutical	633	19	0.03	1	0.0016	23	4	0.17	3.73	5.5	4.1	0.4	4.6	0.29	1.2	3.2	1.8	4	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.108	0	0	0	0	0	0	0	0	0	0	5.58e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0181	0	0	0	0	0	0	0	0	0	0	5.31408928770642	-5	4.794	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.79	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.422	0.517	5.75	1.66	0.083	2.25	0.247	0.233	21.7	6.25	1.96	13.4	9.39	3.26	3.57	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92.1	25	76.7	92.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C134523038	 134523-03-8	Atorvastatin calcium	Atorvastatin calcium	HMGCR	Pharma Class 4.275	Pharmaceutical	125	13	0.1	13	0.1	5	0	0	4.35	5.9	5	0.38	3	0.29	0.41	9.9	1.6	NA	NA	0.00388	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0708	0	0	0.0624	0	0	0.00388	0	0	0	0	5.71e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0708	0	0	0.0624	0	0	0	0	0	0	0	1.18527527807467	7.45419943305746	6.795	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00388	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.7	1e+06	1e+06	19.9	1e+06	1e+06	1e+06	NA	NA	NA	3.42	0.64	1.34	1.23	2.32	1.63	1.21	0.289	30.1	7.15	3.89	54.8	4.32	1.6	2.28	NA	NA	NA	100	100	100	100	100	100	100	100	90	30	38.3	46	20.3	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.01080898900954	-100	-100	6.89758987710539	-100	-100	-100
C134605644	 134605-64-4	Butafenacil (Benzoic acid, 2-chloro-5-[3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-, 1,1-dimethyl-2-oxo-2-(2-propenyloxy)ethyl ester)	Butafenacil		uracil  phanyl halide carboxylate	Herbicide	736	33	0.045	10	0.014	24	4	0.17	3.7	6.4	4.8	0.52	4.7	0.29	0.18	5.8	2.7	4.5	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.393588539896647	NA	4.107	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.41	0.971	15.4	1.67	3.11	1.94	5.6	1.07	3.99	13.5	1.43	2.4	12.8	19.9	37.8	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	75.4	90.5	100	75.4	90.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C13463417	 13463-41-7	Zinc pyrithione (Zinc, bis[1-(hydroxy-.kappa.O)-2(1H)-pyridinethionato-.kappa.S2]-, (T-4)-)	Zinc pyrithione		organometallic	anti-fungal/anti-bacterial/drug	142	26	0.18	5	0.035	5	4	0.8	4.42	8	5.9	0.61	5.8	0.29	0.59	7.7	3.6	4.5	7.9	0	0.199	0	0	0.00686	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0281	0	0	0	0	0	0	0	0	0	0.00115	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00108	1.94e-05	0	0	0	0	0	0.0451250350659213	-0.338519261750316	0.653	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	4	0.199	0.199	0	1	1	0	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	3	1e+06	3	1e+06	3	2.63	6.55	1e+06	1e+06	17.7	1e+06	1e+06	1.15	2.61	NA	NA	NA	0.535	61	1.65	46.2	4.61	32.7	130	98.4	5.83	4.94	35.5	3.86	24.4	115	112	NA	NA	NA	100	3	100	3	100	3	10	10	100	0.412	38.3	1.84	0.39	17.1	92.8	-100	-100	-100	-100	-0.299898519307386	-100	-0.299898519307386	-100	-0.299898519307386	-0.104478162776087	-1.45918082999775	-100	-100	-2.38180473956388	-100	-100	1.67689783044849	0.460107365808853
C135193	 135-19-3	2-Naphthalenol (2-Naphthol)	2-Naphthalenol		naphthalene alcohol	Chemical reactant/antioxidant	582	44	0.076	3	0.0052	19	3	0.16	4.18	5.9	4.7	0.38	4.6	0.29	0.83	4.6	1.7	4.2	4.8	0.176	0	0	0	0	0.0192	0	0	0	0	0.164	0	0	0	0	0	0	0	0	0	0.0014	0	0	0	0	0	0.00769	0	2.46e-06	0	0	0.000117	0	0	0	0	0.209	0	0	0	0	0	0	0	0	0	0.0014	0	0	0	0	0	28	0	0	0	9.34	20.9656118496467	0.485059330594777	2.698	2	2	-2.98	0	0	-10000	0	0	-10000	0	0	-10000	11	4	0.176	0	1	1	0	1	1	0	0	11 BAI low Z	1	0	21.7	3.86	1e+06	45.6	41.1	37.5	41.4	38.9	41.7	1e+06	1e+06	12.6	17.5	20.5	1e+06	1e+06	1e+06	1e+06	53.3	93.1	NA	68.1	171	128	186	96.8	116	12.5	23.2	81.4	77.2	24.3	15	22.5	4.55	20	50	50	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-0.300317916970552	2.2631219461065	-100	-0.267668457128146	-0.113415352558963	0.022677077972325	-0.124212754657585	-0.03173976589489	-0.13493219649444	-100	-100	1.31070677687923	1.2389081770127	1.47252510227637	-100	-100	-100	-100
C135206	 135-20-6	Cupferron	Cupferron		phenyl nitroso	Analytical reaagent	125	11	0.088	11	0.088	5	1	0.2	4.3	5.2	4.5	0.13	3	0.29	0.82	7.6	0.92	4.4	4.4	0.0484	0	0	0	0	0.0499	0	0.0404	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0109	0	0.051	0	0	0.0048	0	0	0	0	0.0025	8.53e-07	0.0454	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0109	0	0.0239	0	0	0	0	0	15	0	0.0409135253473091	6.36130967199268	0.665	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0499	0.0015	0	0	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40.6	22.5	1e+06	35	7.11	1e+06	1e+06	NA	NA	NA	1.27	1.43	7.44	4.44	2.58	6.03	0.208	0.34	60.3	48.4	10.9	94.7	29.5	6.05	11	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.46853884421794	6.527244713238	-100	6.05932219398481	7.39013293652996	-100	-100
C135080034	 135080-03-4	CP-100829	CP-100829	IL1B	phenyl dicarboximide chloro	Pharmaceutical	632	97	0.15	11	0.017	23	15	0.65	3.94	7.4	5	0.38	4.7	0.29	1.3	9.1	3.5	4.1	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.114	0	0	0	0.156	0	0	0	0	0	0	1.32e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.162	0	0	0	0	0	0	0	0	0	0	0.276934610797643	2.84006737958293	2.58	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.602	1e+06	1e+06	1e+06	1e+06	27.3	1e+06	NA	NA	NA	7.83	0.568	11.3	3.7	1.98	1.61	0.372	0.619	27.8	9	2.59	1.67	2.82	85.7	8.03	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.22283446032244	-100	-100	-100	-100	0.45730029884342	-100
C135158542	 135158-54-2	Acibenzolar-S-methyl (BTH) (Salicyclic acid analog BTH) (1,2,3-Benzothiadiazole-7-carbothioic acid, S-methyl ester)	Acibenzolar-S-methyl		benzisothiazole	Fungicide/Crop protection	737	12	0.016	12	0.016	24	1	0.042	4.42	6.3	5.6	0.71	3	0.29	-0.41	11	1.9	4.4	4.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.617353759474771	-5	1.303	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.19	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.19	0.681	4.18	0.468	2.33	0.0128	1.04	0.181	19	2.24	0.825	18	9.09	4.48	4.78	NA	NA	NA	100	100	100	100	100	100	100	100	1.19	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C135410207	 135410-20-7	Acetamiprid	Acetamiprid	CHRNAx [ CHRNA2 CHRNA7 ]	pyridine amide halide nitrile	Insecticide	736	7	0.0095	7	0.0095	24	1	0.042	4.25	5.8	5.4	0.5	3	0.29	-0.95	9.7	1.6	4.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00126478671152939	NA	2.98	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.21	0.0976	5.35	0.67	1.22	0.348	1.21	0.0991	11.2	3.54	1.68	14.8	27.6	7.53	7.15	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C136458	 136-45-8	2,5-Pyridinedicarboxylic acid, dipropyl ester (Dipropyl isocinchomeronate)	Dipropyl pyridine-2,5-dicarboxylate		pyridine carboxylate	Insect repellant	736	14	0.019	14	0.019	24	0	0	4.25	5.9	5.4	0.46	3	0.29	-0.85	9.9	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.413387503471936	NA	2.065	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.14	0.369	7.4	1.17	1.85	1.1	0.55	0.176	3.58	10.3	0.569	5.9	11.9	6.02	2.52	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C136607	 136-60-7	Butyl benzoate	Butyl benzoate		phenyl carboxylate	Additive and carrier/natural product	632	1	0.0016	1	0.0016	23	0	0	4.41	4.4	4.4	0	3	0.29	NA	4.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.122	0	0	0	0	0	0	0	0	4.47e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.122	0	0	0	0	0	0	0	7.231330158132	5.90247603248507	2.748	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.9	1e+06	1e+06	1e+06	NA	NA	NA	3.26	0.0272	7.92	1.9	1.48	0.373	1.21	0.528	3.22	3.31	2.62	48.6	15.2	4.63	4.85	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.90247603248507	-100	-100	-100
C136776	 136-77-6	4-Hexylresorcinol (p-Hexylresorcinol)	4-Hexylresorcinol		phenol alkyl	Microbicide	633	116	0.18	6	0.0095	23	16	0.7	3.85	6.4	4.6	0.15	4.5	0.29	1.7	6.7	2.6	3.9	4.7	0.103	0	0	0.00525	0	0.057	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.037	0	0.00176	0	0	0.00769	0	0	0	0	0.134	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.037	0	0.00176	0	0	35	0	0	0	11.7	21.4874116556414	2.14153458404142	2.695	1	0	-5000	0	0	-10000	0	0	-10000	0	0	-10000	8	4	0.103	0	0	1	0	1	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	13.8	14.1	12.9	13.3	1e+06	1e+06	7.01	4.9	1e+06	12.4	1e+06	45.3	1e+06	NA	NA	NA	23	18.4	85.2	103	58.7	75.2	1.19	7.37	66.4	68	7.65	46.8	15.1	76.7	8.14	NA	NA	NA	100	100	30	100	30	100	100	100	200	22.2	38.3	41.3	15.6	76.9	46	-100	-100	-100	-100	-100	1.82219292602318	1.7902640342671	1.92231869587835	1.87698276884258	-100	-100	3.13951329100529	3.43599538382041	-100	2.53425998432515	-100	0.610749588169298	-100
C13674845	 13674-84-5	2-Propanol, 1-chloro-, phosphate (3:1); TCPP	Tris(2-chloroisopropyl)phosphate		phosphate alkyl halide	Fire retardant	125	3	0.024	3	0.024	5	0	0	5.12	6.5	5.7	0.88	3	0.29	0.13	12	1.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.159	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.159	0	0	0	0	0	0	0	0	9.71	0	0.031280124396486	-5	3.534	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.96	1e+06	1e+06	1e+06	0.352	1e+06	1e+06	NA	NA	NA	2.5	0.255	4.9	7.74	1.7	1.15	1.29	0.443	23.2	13.4	2.5	7.29	28.2	8.18	10.4	NA	NA	NA	100	100	100	100	100	100	100	100	190	63.3	72.8	87.4	90.2	72.8	87.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	11.8523947494794	-100	-100
C13674878	 13674-87-8	2-Propanol, 1,3-dichloro-, phosphate (3:1); TDCPP	Tris(1,3-dichloro-2-propyl)phosphate		phosphate alkyl halide	Fire retardant	633	54	0.085	6	0.0095	23	7	0.3	3.89	6.2	4.7	0.56	4.6	0.29	0.72	5.6	2.3	4.3	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.124	0	0	0	0	0	0	0	0	0	0	6.82e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0196	0	0	0	0	0	11.3	0	0	0	3.77	0.0116874810637733	1.27985208865469	5.135	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.13	1e+06	1e+06	1e+06	1e+06	47.6	1e+06	NA	NA	NA	5.88	0.099	1.61	0.255	1.45	3.48	0.994	0.713	21.7	7.69	3.58	4.71	3.42	39.7	6.84	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	62.5	76.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.37302753575379	-100	-100	-100	-100	0.18667664155559	-100
C13680358	 13680-35-8	4,4'-Methylenebis(2,6-diethylaniline)	4,4'-Methylenebis(2,6-diethylaniline)		aniline-aniline [C]	Chemical reactant	125	29	0.23	8	0.064	5	2	0.4	4.23	7.2	4.5	0.32	4.4	0.29	1.5	9.8	3	4.3	4.4	0.013	0.0441	0.219	0	0	0	0	0	0	0	0.219	0	0	0	0	0	0	0	0	0	0	0	0	0	0.018	0	0.013	0.0033	0.276	0	0	0	0	0	0	0	0.276	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.85196926276955	-5	4.911	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.219	0.206	1	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	0.0583	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.304	1e+06	1e+06	1e+06	1e+06	28.8	1e+06	NA	98.5	NA	14.8	0.0113	24.3	8.56	8.84	2.71	0.959	3.65	21.6	14.3	1.03	3.56	21.3	95.2	37.1	NA	50	NA	100	100	100	100	100	100	100	100	22.2	22.2	76.7	92	25	76.7	92	-100	9.23437165421986	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.71425888791168	-100
C13684565	 13684-56-5	Desmedipham	Desmedipham		phenyl-phenyl [carbamate] carbamate	Herbicide	143	12	0.084	12	0.084	5	0	0	4.08	5.5	5	0.26	3	0.29	-0.7	8.5	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.267	0	0	0	0	0	0	0	0	1.37e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.267	0	0	0	0	0	0	0	1.06786408361547	7.30738657858708	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	15.1	1e+06	1e+06	1e+06	NA	NA	NA	1	0.412	0.196	2.98	0.957	1.31	0.578	0.277	14.3	6.71	1.22	69.2	6.13	5.55	5.71	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.30738657858708	-100	-100	-100
C13684634	 13684-63-4	3-((Methoxycarbonyl)amino)phenyl N-(3-methylphenyl)carbamate	Phenmedipham		phenyl-phenyl [carbamate] carbamate	Herbicide	136	8	0.059	8	0.059	5	0	0	4.27	5.6	5	0.7	3	0.29	-0.16	8.9	1.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.25	0	0	0	0	0	0	0	0	2.49e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.25	0	0	0	0	0	0	0	2.27541251407448	8.20302331793241	2.995	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.26	1e+06	1e+06	1e+06	NA	NA	NA	1.19	0.248	1.31	2.54	2.51	1.08	0.316	0.173	4.51	4.55	0.617	38.1	14.7	4.91	11.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.20302331793241	-100	-100	-100
C137268	 137-26-8	Thiram (Tetramethylthiouram disulfide) (Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetramethyl-)	Thiram	GSR	thiocarbamate	Fungicide	736	108	0.15	9	0.012	24	16	0.67	3.7	7.6	4.9	0.45	5.2	0.29	1.6	7.9	3.9	4.5	7.1	0.0143	0	0	0	0	0	0	0.0348	0	0	0	0	0	0	0	0	0	0	0.00446	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.6	0	0	-1.33627775762785	2.935	1	1	-2.05	1	1	-3.523	0	0	-10000	0	0	-10000	4	3	0.0348	0.0205	0	0	1	0	0	1	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.8	51.6	1e+06	1e+06	1e+06	1e+06	1.93	55.8	1e+06	NA	NA	NA	0.979	0.812	1.56	2.39	5.67	6.87	37.3	26.2	3.11	4.72	4.57	5.68	70.3	41.8	24.8	NA	NA	NA	100	100	100	100	100	100	100	100	6.08	6.08	38.3	9.2	25	75.8	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.89530151151484	-2.76106162267632	-100	-100	-100	-100	1.63523740165056	-2.32398529797078	-100
C137304	 137-30-4	Ziram (Zinc dimethyldithiocarbamate)	Ziram		thiocarbamate	Fungicide	632	103	0.16	12	0.019	23	20	0.87	4.48	7.3	5	0.34	5.1	0.29	1.5	7.6	2.9	4.6	6.7	0	0.0542	0	0	0	0	0	0	0.0491	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00526	0	0	0	0	0	0	0	0	0	0.00154	0	0	0	0	0	0	0	0	0	2.62e-05	0	0	0	0	0	0.00526	0	0	0	0	0	0	0	0.282199896004325	1.214	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0542	0.0542	0	0	1	0	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	12.7	1e+06	1e+06	1e+06	21.3	1e+06	1e+06	7.91	9.65	NA	NA	NA	2.38	0.0289	0.914	7.85	0.131	0.895	66.5	0.11	17.7	6.94	46.8	4.39	3.6	118	103	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	9.2	0.195	34.2	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.218482029674399	-100	-100	-100	-0.43294260017969	-100	-100	1.03770731835074	0.742516895520651
C137428	 137-42-8	Metam-sodium (Carbamodithioic acid, methyl-, monosodium salt) (Sodium methyldithiocarbamate)	Metam-sodium		thiocarbamate	Herbicide	127	3	0.024	3	0.024	5	1	0.2	4.48	6.2	4.5	0.014	3	0.29	0.71	11	1.7	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	0.939	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.798	3.36	1.29	6	1.84	7.82	0.566	0.306	4.69	2.98	1.53	15.5	20.5	3.56	3.52	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C137666	 137-66-6	L-Ascorbic acid, 6-hexadecanoate;  6-O-Palmitoylascorbic acid	Ascorbyl palmitate		sorbitan-like	Antioxidant/food preservative	125	5	0.04	5	0.04	5	1	0.2	3.95	5.5	4.3	0.53	3	0.29	0.48	8.6	1.6	4.1	4.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.18777665721711	NA	3.265	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.17	1.27	2.92	0.226	0.216	0.0547	0.0777	8.74	2.81	0.623	2.78	6.1	0.768	5.33	7.73	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C13755298	 13755-29-8	Sodium tetrafluoroborate	Sodium tetrafluoroborate		inorganic	Chemical reactant (fluorinating agent)	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.53656455704972e-05	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.758	0.628	4.07	0.343	1.11	1	0.132	0.444	1.62	0.7	2.02	5.22	3.66	4.4	5.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C138227	 138-22-7	Butyl lactate	Butyl lactate		alcohol sec carboxylate	Solvent	125	2	0.016	2	0.016	5	0	0	5.36	5.8	5.6	0.33	3	0.29	0	9.6	0.44	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.353	0	0	0	0	0	0	0	0	0	0	0	1.36e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0.353	0	0	0	0	0	0	0	0	0	0	9.79	0	0.502335184845338	9.12534364903724	1.032	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	1	0	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.33	1e+06	1e+06	1e+06	1e+06	1e+06	1.56	1e+06	1e+06	NA	NA	NA	1.98	2.36	0.662	1.53	4.12	0.108	85.9	0.162	1.01	3.43	1.1	5.41	28.1	4.43	2.8	NA	NA	NA	100	100	100	100	100	100	30	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.60863372412958	-100	-100	-100	-100	-100	9.64205357394489	-100	-100
C138863	 138-86-3	(+/-)-Limonene; Cyclohexene, 1-methyl-4-(1-methylethenyl)-	Limonene		alkene cyclo	Flavor ingredient/fragrances/solvent	127	2	0.016	2	0.016	5	0	0	4.59	4.9	4.8	0.26	3	0.29	0	6.7	0.35	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.62886373191434	NA	4.027	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.55	0.537	7.48	1.78	2.15	6.45	0.272	0.0935	3.72	2.46	3.76	13.8	6.78	4.96	8.38	NA	NA	NA	100	100	100	100	100	100	100	100	206	206	38.3	46	106	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C13826352	 13826-35-2	3-Phenoxybenzenemethanol	3-Phenoxybenzenemethanol		phenyl-phenyl [O] alcohol	Industrial intermediate (Pesticides)	125	16	0.13	16	0.13	5	0	0	4.02	5.6	4.4	0.15	3	0.29	1.9	8.8	1.5	NA	NA	0.0739	0	0	0	0	0.05	0.000241	0	0	0	0	0	0	0	0.00864	0	0	0	0	0	0.00611	0.000119	0	0.0539	0	0	0.0739	0	0	0	0	0.05	0.000241	0	0	0	0	0	0	0	0.00864	0	0	0	0	0	0.00611	0.000119	0	0.0539	0	0	23.7	0	0	0	7.9	15.0980245782279	5.64120200635719	2.929	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	10	3	0.0739	0	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	47	54.3	33.8	47.4	42.6	45	1e+06	1e+06	11	22.6	45.4	19.9	1e+06	1e+06	1e+06	NA	NA	NA	44.5	40.3	114	159	77.9	89.4	0.0917	0.199	77.9	59.4	42.3	74.4	23.2	4.69	1.71	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	77.7	93.2	100	76.7	92	-100	-100	-100	5.0683997392179	4.85405296852036	5.55786471072664	5.05581800082715	5.21432960691285	5.13295931250662	-100	-100	6.69837286089958	6.25955976149334	5.67307322536212	6.89758987710539	-100	-100	-100
C138261413	 138261-41-3	Imidacloprid (NTN)	Imidacloprid	CHRNAx [ CHRNA2 CHRNA7 ]	pyridine nitroguanidine neonicotinoid	Insecticide	736	7	0.0095	7	0.0095	24	0	0	4.14	6.2	4.6	0.61	3	0.29	1	11	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000822537833548865	NA	1.15	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.28	0.977	2.62	0.968	1.86	2.99	0.498	0.232	7.34	10.4	0.602	4.38	12.7	7.4	9.94	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C139026	 139-02-6	Sodium phenolate (Phenol, sodium salt) (Sodium phenate)	Sodium phenolate		phenol	Chemical reactant/disinfectant	125	3	0.024	3	0.024	5	0	0	4.31	4.8	4.6	0.31	3	0.29	-0.17	6.1	0.49	NA	NA	0.000187	0	0	0	0	0	0	0.151	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000187	0	0	0	0	0	0	0.151	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.4	0	14.3519416054212	5.24749757560897	1.459	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.151	0.150813	0	0	1	0	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	48.8	1e+06	1e+06	1e+06	1e+06	25.7	1e+06	1e+06	NA	NA	NA	1.5	1.29	7.91	1.17	1.84	0.885	18.5	53.2	0.703	4.19	1.7	9.28	34.1	3.22	8.99	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.01260308407353	-100	-100	-100	-100	5.48239206714441	-100	-100
C139139	 139-13-9	Nitrilotriacetic acid (NTA)	Nitrilotriacetic acid		amine ter carboxylic acid multi	Additive	632	5	0.0079	5	0.0079	23	1	0.043	4.53	6.1	5.1	0.74	3	0.29	0.86	11	1.6	4.6	4.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0.141	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.141	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.54406392954001e-08	9.7395133864527	NA	0	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	2	2	0	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	7.65	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.753	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.16	69	2.18	1.48	2.53	2.02	0.627	0.162	28.9	9.96	2.84	4.6	9.29	2.04	16.1	NA	NA	NA	100	30	100	100	100	100	100	100	0.753	183	70.2	84.2	91.5	70.2	84.2	-100	-100	-100	-100	7.7636706640075	-100	-100	-100	-100	-100	-100	11.7153561088979	-100	-100	-100	-100	-100	-100
C139402	 139-40-2	Propazine (1,3,5-Triazine-2,4-diamine, 6-chloro-N,N'-bis(1-methylethyl)-)	Propazine		triazine chloro	Herbicide	736	13	0.018	13	0.018	24	0	0	4.26	6	4.8	0.52	3	0.29	0.74	10	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.13e-07	0	0	0	0	0	0	0	0	1.33637464644477e-11	5.57807475385021	2.586	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	48.4	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.5	0.119	4.47	4.69	1.66	0.0345	0.135	0.305	14.9	8.79	15.3	6.4	3.67	2.71	1.36	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.57807475385021	-100	-100	-100	-100
C139877	 139-87-7	Ethyl diethanolamine	Ethyl diethanolamine		alcohol-2 amine	Chemical Weapons Precursor	125	1	0.008	1	0.008	5	0	0	6.09	6.1	6.1	0	3	0.29	NA	11	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00051031551879679	NA	-0.572	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.501	6.23	1.76	3.16	0.584	1.43	0.151	0.28	2.59	0.894	0.94	0.774	2.75	10.1	5.79	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C139888	 139-88-8	4-Undecanol, 7-ethyl-2-methyl-, hydrogen sulfate, sodium salt	4-Undecanol, 7-ethyl-2-methyl-, hydrogen sulfate, sodium salt		sulfuric acid alkyl	Surfactant	125	11	0.088	11	0.088	5	1	0.2	3.94	5.9	4.9	0.84	3	0.29	-0.051	10	2	4	4	0	0	0	0	0	0	0.174	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0873	0	0	0	0	0	0	0	0	0.0648	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0873	0	0	0	0	0	0	0	4.39480294549546	8.07454262653911	4.016	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.174	0.174	0	0	0	0	1	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	19.5	4.16	1e+06	1e+06	1e+06	NA	NA	NA	1	0.207	2.37	1.83	0.674	1.25	0.225	0.0446	14.5	10	31	68.3	18.5	2.2	3.73	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.92773581120505	9.22134944187316	-100	-100	-100
C139968	 139-96-8	Sulfuric acid, monododecyl ester, compd. with 2,2',2''-nitrilotris[ethanol] (1:1) (Sulfuric acid, monododecyl ester, compd. with 2,2',2''-nitrilotris[ethanol] (1:1))	Dodecyl sulfate triethanolamine		sulfuric acid alkyl	Surfactant	125	10	0.08	10	0.08	5	0	0	4.43	6.7	4.9	0.32	3	0.29	1.2	13	2.3	NA	NA	0.0449	0	0	0	0	0	0	0.163	0	0	0	0	0	0	0	0	0	0	0.202	0	0	0	0	0	0	0	0.0449	0	0	0	9.57e-05	0	0	0.163	0	0	0	0	0	0	0	0	0	0	0.202	0	0	0	0	0	0	0	0	0	0	17.9	0	0.303591632938292	10.2011314211291	3.472	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.163	0.1181	0	0	1	0	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	7.85	1e+06	1e+06	1e+06	1e+06	1e+06	0.202	1e+06	1e+06	NA	NA	NA	0.219	0.422	2.09	0.809	2.45	0.186	91.1	0.203	9.04	3.77	0.646	8.55	63.4	6.88	11.9	NA	NA	NA	100	100	100	100	100	100	30	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.72535534408869	-100	-100	-100	-100	-100	12.6769074981695	-100	-100
C139149556	 139149-55-6	SB202235	SB202235	ALOX5	Pharma Class 4.73	Pharmaceutical	632	11	0.017	11	0.017	23	1	0.043	4.28	6	5.9	0.096	3	0.29	-1.4	10	1.7	6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.40191579389832	NA	1.478	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.01	0.63	3.43	2.69	1.48	1.15	0.496	0.26	6.44	0	5.44	24.9	15.1	6.36	5.85	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C139290656	 139290-65-6	A000369058; M100907	Volinanserin	HTR2A	Pharma Class 3.292	Pharmaceutical	632	41	0.065	41	0.065	23	1	0.043	3.96	8	5.4	0.78	3	0.29	0.48	17	4.1	5.4	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.23	0	0	0	3.08	11.4346994868059	NA	4.578	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.76	1.41	7.18	19.2	1.01	8.96	2.67	0.837	12.5	4.98	2.07	2.82	9.27	2.23	11.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C139340560	 139340-56-0	Darbufelone mesylate	PD-136095-0073	ALOX5	Pharma Class 4.289	Pharmaceutical	633	98	0.15	4	0.0063	23	18	0.78	3.81	5.9	4.7	0.26	4.7	0.29	0.82	4.3	2.1	4.2	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0386	0	0	0	0.138	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00147	0	0	0	0	0	0	38.7	0	0	19.3	12.1267950773594	0.809370636341184	3.073	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0	0	0	0	0	1	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.25	1e+06	53.8	1e+06	1e+06	38.1	57.6	NA	NA	NA	0.818	0.486	3.26	9.23	3.32	12.7	0.894	8.09	26.2	3.27	16.3	3.2	3.81	90.5	82.1	NA	NA	NA	100	100	100	100	100	100	100	100	7.4	200	76.7	41.1	15.6	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	3.74230853457384	-100	-0.30526275784865	-100	-100	0.207024614806407	-0.40658784616686
C140089	 140-08-9	Tris(2-chloroethyl) phosphite (Ethanol, 2-chloro-, phosphite (3:1))	Tris(2-chloroethyl) phosphite		phosphite alkyl halide	Additive	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000801772805197152	NA	5.48	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.0269	0.699	4.03	0.242	1.02	1.2	0.214	0.265	11.6	5.6	0.484	6.59	3.04	10.8	6.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C140103	 140-10-3	E-Cinnamic acid; trans-Cinnamic acid	Cinnamic acid		phenyl carboxylic acid	Flavor agent/Fragrance agent	125	7	0.056	7	0.056	5	0	0	3.95	5.8	4.5	0.38	3	0.29	1	9.5	1.8	NA	NA	0.134	0	0	0	0	0.000645	0	0.00523	0	0	0	0	0	0	0	0	0	0	0	0.0222	0	0.000639	0	0	0	0	0.134	0	0	0	0	0.000645	0	0.00523	0	0	0	0	0	0	0	0	0	0	0	0.0222	1.22e-07	0.000639	0	0	0	0	22.1	0	0	32.4	18.2	12.2133673084001	6.36211111576677	1.902	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.134	0	0	1	1	1	0	1	0	23 ER Agonist	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	30.5	1e+06	17	1e+06	19.4	43.1	30	1e+06	1e+06	1.71	1e+06	1e+06	NA	NA	NA	0.805	24	7.68	47.3	6.01	70.5	2.12	93	60.7	64.6	2.23	8.93	94.5	4.78	7.11	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	5.71038750717231	-100	6.57817719656464	-100	6.38211654680466	4.63520017827776	5.36103250699071	-100	-100	9.50575275879053	-100	-100
C140114	 140-11-4	Benzyl acetate (Acetic acid, phenylmethyl ester)	Benzyl acetate		phenyl carboxylate	Fragrance/Flavor agent/Solvent	125	1	0.008	1	0.008	5	0	0	4.39	4.4	4.4	0	3	0.29	NA	4.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.42185369785721	NA	2.01	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.66	3	3.39	2.18	3.39	0.612	0.128	0.189	2.87	2.31	1.23	3.68	-126	5.28	7.12	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C140318	 140-31-8	1-(2-Aminoethyl)piperazine	1-Piperazineethanamine		amine pri sec ter	Chemical intermediate	125	4	0.032	4	0.032	5	0	0	4.31	5.2	4.4	0.16	3	0.29	0.97	7.4	0.86	NA	NA	0.00635	0	0	0	0	0	0	0.0675	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00635	0	0	0	0	0	0	0.0675	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	29.8	0	1.19943050290063e-12	-5	-1.505	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0675	0.06115	0	0	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	32.8	1e+06	1e+06	6.87	1e+06	1e+06	NA	NA	NA	2.82	6.82	1.57	2.38	1.99	0.467	1.71	0.0794	14.2	18.6	0.53	10.9	115	9.23	4.08	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.44111258015659	-100	-100
C140385	 140-38-5	4-Chlorophenylurea	4-Chlorophenylurea		phenyl urea chloro	chemical reactant	125	1	0.008	1	0.008	5	0	0	6.16	6.2	6.2	0	3	0.29	NA	11	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00609916343791784	NA	0.666	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.149	1.5	5.62	3.26	2.54	1	0.462	0.0473	3.22	2.47	1.2	4.46	9.65	5.05	14.9	NA	NA	NA	100	100	100	100	100	100	100	100	199	199	76.4	91.7	99.5	76.4	91.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C140567	 140-56-7	Fenaminosulf	Fenaminosulf		aniline alkylate sulfuric acid	Fungicide	632	32	0.051	2	0.0032	23	3	0.13	3.78	6.5	4.8	0.35	4.9	0.29	0.8	5.4	2.7	4.7	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000590362719721435	NA	0.381	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.56	0.239	5.05	0.455	5.16	2.81	2.12	1.34	12.3	13.3	0.865	6.92	11.2	4.01	5.92	NA	NA	NA	100	100	100	100	100	100	100	100	190	190	76.7	92	23.7	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C140647	 140-64-7	Pentamidine isethionate	Pentamidine isethionate		phenyl-phenyl [OCnO] amine	Microbicide	633	99	0.16	17	0.027	23	8	0.35	4.01	7.5	4.9	0.45	5	0.29	1.1	8.5	3.5	4.3	6.2	0	0.0449	0.0858	0	0	0.0288	0	0	0.128	0	0	0.0858	0	0	0	0	0	0	0	0	0	0	0	0	0.00114	0	0	0.00563	0.12	0	0	0	0	0	0.000336	0	0	0.12	0	0	0	0	0	0	0	0	0	0	0	0	0.00114	0	0	0	0	0	0	10.0511169328918	1.15511173932642	2.543	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.128	0.128	1	0	0	1	0	0	1	12 BAI low Emax	0	1	1e+06	1e+06	0.371	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	14	19	1e+06	1e+06	1e+06	8.9	16.4	NA	NA	50.5	2.03	-0.0493	4.71	1.32	0.0267	-0.44	2.93	3.75	30	48.9	1.29	10	49.6	48.5	52.1	NA	NA	43.8	100	100	100	100	100	100	100	100	58.3	58.3	38.3	46	5.47	67.1	46	-100	-100	4.25951607174087	-100	-100	-100	-100	-100	-100	-100	-100	0.0924333460439001	-0.12956688593587	-100	-100	-100	1.23031523142538	0.322860933357809
C140669	 140-66-9	4-(1,1,3,3-Tetramethylbutyl)phenol (4-tert-Octylphenol)	4-(1,1,3,3-Tetramethylbutyl)phenol		phenol alkyl	Chemical intermediate	633	124	0.2	7	0.011	23	20	0.87	3.87	6.6	5	0.31	4.8	0.29	0.74	6.4	2.8	4.1	5.2	0.569	0	0	0	0.0333	0	0	0.0792	0	0	0.00147	0	0	0	0.000451	0	0.00343	0	0.0121	0	0.00356	0	0	0.0106	0	0	0.277	0	9.39e-05	0	0.0333	9.44e-05	7.94e-05	0.0792	0	0	0.00147	0	0	0	0.000451	0	0.00343	3.54e-05	0.0121	0	0.00356	0	0	0.0106	0	0	67.9	0	0	46.2	38	23.6055606511403	3.11618288478182	3.632	16	16	0.505	5	4	1.845	0	0	-10000	0	0	-10000	18	7	0.569	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	6.23	2.7	3.62	3.29	4.37	1.79	3.1	0.937	1.28	0.41	0.561	2.58	2.42	4.52	1.09	0.224	76.7	65.7	56.6	76.2	83.5	92.3	96.6	147	142	95.5	85.8	99	93.8	78.9	70.5	77.4	84	88.7	31.7	53.3	50	50	50	10	100	100	100	10	100	10	10	200	200	76.7	18.4	6.25	76.7	92	0.837582341369528	2.07892316788068	1.643594783593	2.92063949708106	2.49918772346017	3.82429592762231	3.0089537570596	4.78528258393925	4.32217692000518	6.01237322261845	5.54684512055707	2.58094656104224	3.65920834415748	3.00233512994674	5.11398418018773	6.42763416929786	-1.20124866299352	-0.9714228407521
C140670	 140-67-0	Estragole (Benzene, 1-methoxy-4-(2-propenyl)-)	Estragole		phenol ethoxylate ene	Natural product	125	2	0.016	2	0.016	5	0	0	4.39	4.4	4.4	0.013	3	0.29	1.5e-13	4.8	0.017	NA	NA	0	0	0	0	0	0	0.0025	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0268	0	0	0	0	0	0	0	0	0.0025	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0268	0	0	0	0	0	0	0	17.5973007275498	5.85766519682593	2.567	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0025	0.0025	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40.9	39.3	1e+06	1e+06	1e+06	NA	NA	NA	6.42	0.368	5.77	1.41	1.87	1.89	0.2	0.187	5.36	2.09	17.3	49.2	15	12.5	13.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	74.7	89.7	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.82804258820452	5.88728780544734	-100	-100	-100
C140954	 140-95-4	N,N-Bis(hydroxymethyl)urea	Dimethylolurea		alcohol-2 urea	Biocide	125	1	0.008	1	0.008	5	0	0	4.12	4.1	4.1	0	3	0.29	NA	3.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.104	0	0	0	0	0	0	0	0	0	9.24e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.104	0	0	0	0	0	0	0	0	0	1.16481278776847e-09	4.85876702374212	-1.416	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	59	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.13	0.991	1.53	3.93	0.724	2.49	0.123	0.0662	12.7	40.4	1.32	7.4	13.5	4.27	2.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	83.2	99.9	100	83.2	99.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.85876702374212	-100	-100	-100	-100	-100
C1401554	 1401-55-4	Tannic acid	Tannic acid		phenol benzoic acid	Natural product	633	90	0.14	9	0.014	23	12	0.52	3.71	8.9	5.2	0.3	5.1	0.29	1.7	13	5.2	4.8	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0688	0	0.339	0	0	0	0	0	0	0	8.33e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0688	0	0.0695	0	0	0	0	0	0	13.0944284239719	1.10798887051051	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0	0	0	1	0	0	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	68.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.34	1e+06	1e+06	2.94	1e+06	NA	NA	NA	4.36	0.292	27.6	4.58	13.2	1.05	0.106	0.765	9.21	8.33	40.4	8.59	3.25	65.9	39.2	NA	NA	NA	100	100	100	100	100	100	100	100	61	61	38.3	46	16.2	38.3	46	-100	-100	-100	-100	-100	-2.771631270609	-100	-100	-100	-100	-100	-100	-100	3.6310679583002	-100	-100	2.46452992384032	-100
C141048	 141-04-8	Diisobutyl adipate	Diisobutyl adipate		carboxylate di	Plasticizer	632	6	0.0095	6	0.0095	23	0	0	3.82	4.8	4.5	0.31	3	0.29	-0.52	6.1	0.96	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.813542868819759	NA	3.37	0	0	-10000	1	1	-3	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.13	1.22	6.39	0.996	1.62	0.445	2.74	0.61	8.77	4.08	0.978	1.09	7.89	3.12	2.23	NA	NA	NA	100	100	100	100	100	100	100	100	200	7.41	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C141220	 141-22-0	9-Octadecenoic acid, 12-hydroxy-, (9Z,12R)- (Ricinoleic acid)	9-Octadecenoic acid, 12-hydroxy-, (9Z,12R)-		carboxylic acid ene  alcohol sec	Contraceptive/component of castor oil/plasticizer/natural product	125	20	0.16	0	0	5	2	0.4	3.83	4.8	4.3	0.39	4.1	0.29	0.14	2.5	1	4	4.3	0	0.0113	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00984	0	0	0	0	0	0	0	0	0.132	0	0	0.000698	0	0	0	0	0	0	4.83e-06	0	0	0	0	0	0	0.00984	0	0	0	0	0	0	0	0	0.0385	0	11	0	0	0	3.66	4.816529180231	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.0113	0.0113	0	1	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	34.4	1e+06	1e+06	1e+06	1e+06	28.3	1e+06	1e+06	1e+06	1e+06	38.3	1e+06	NA	NA	NA	4.32	0.605	1.15	26.8	3.63	3.23	0.179	5.86	21.8	7.77	3.66	4.75	0.49	63.4	4.87	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	38.3	46	25	76.7	46	-100	-100	-100	-100	-100	-100	1.69721822791493	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.09103056752634	-100
C141322	 141-32-2	Butyl acrylate (n-Butyl acrylate) (2-Propenoic acid, butyl ester)	Butyl acrylate		carboxylate ene	Chemical reactant (polymers)	125	4	0.032	4	0.032	5	0	0	4.16	8	5.1	0.98	3	0.29	0.82	17	3.8	NA	NA	0	0	0	0	0	0	0	0.632	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.632	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18.5	0	0.176523893064851	17.0527446996714	1.687	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.632	0.632	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0106	1e+06	1e+06	NA	NA	NA	6.89	0.587	1.11	1.48	3.11	0.0149	0.297	0.0632	7.79	15.4	2.43	19.5	41.4	6.95	5.83	NA	NA	NA	100	100	100	100	100	100	100	100	205	205	78.6	94.3	105	78.6	94.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	17.0527446996714	-100	-100
C141435	 141-43-5	2-Aminoethanol; Monoethanolamine	Ethanolamine		alcohol pri amine pri	Chemical reactant	632	6	0.0095	6	0.0095	23	0	0	4.39	6.4	4.8	0.58	3	0.29	0.65	12	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000208225556253681	NA	-1.361	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.1	1.44	7.29	1.28	5.16	0.483	0.789	0.42	10.9	0.942	0.585	1.57	29	4.24	2.02	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C141662	 141-66-2	Dicrotophos (Bidrin)	Dicrotophos	ACHE	phosphate alkyl ene ketone	Insecticide	736	7	0.0095	7	0.0095	24	0	0	4.44	5.8	5.4	0.71	3	0.29	-0.16	9.7	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.22	0	0	0	0	0	0	0	0	0	4.18e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.22	0	0	0	0	0	0	0	0	0	5.11372633943128e-10	5.97395747721556	0.181	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	23.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.63	0.121	2.71	0.84	1.2	3.74	0.188	0.115	8.79	68.7	1.59	4.97	13.2	3.5	12	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	77	92.5	100	77	92.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.97395747721556	-100	-100	-100	-100	-100
C141797	 141-79-7	4-Methylpent-3-en-2-one (Mesityl oxide)	4-Methylpent-3-en-2-one		ketone ene	Solvent	125	8	0.064	8	0.064	5	0	0	4.46	5.1	4.8	0.41	3	0.29	0.016	7.3	0.68	NA	NA	0.179	0.0631	0	0	0.0017	0	0	0.0201	0	0	0	0	0	0	0	0.00838	0	0.0456	0	0.0205	0	0	0	0	0	0	0.179	0.0631	0	1.27e-06	0.0017	0	0	0.0201	0	0	0	0	0	0	0	0.00838	0	0.0456	0	0.0205	0	0	0	0	0	0	40.8	0	0	28.6	23.1	1.61025351264955	6.68898671902179	0.737	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	3	0.179	0	0	1	1	0	0	1	0	23 ER Agonist	0	0	1e+06	1e+06	1e+06	1e+06	28.5	1e+06	16.6	34.3	7.15	24.2	8.03	1e+06	1e+06	1e+06	1e+06	7.8	1e+06	1e+06	NA	NA	NA	19.5	54.2	18.9	106	67.2	82.8	91.7	97.9	6.16	8.14	0.873	10.5	111	5.98	11.5	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	5.81107939190361	-100	6.61352734862414	5.53606349306162	7.86402211391853	6.05389380854467	7.6916971614806	-100	-100	-100	-100	7.25262371561935	-100	-100
C141112290	 141112-29-0	Isoxaflutole (Methanone,(5-cyclopropyl-4-isoxazolyl){2-(methylsulfonyl)-4-(trifluoromethyl)phenyl}-)	Isoxaflutole		benzoylpyrazole oxazole	Herbicide	736	11	0.015	11	0.015	24	0	0	4.13	5.8	4.7	0.54	3	0.29	0.72	9.7	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.9927520599672	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.772	0.774	5	2.2	2.12	0.735	1.31	0.0666	2.34	10.9	1.2	3.28	7.57	1.98	11.2	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C141517217	 141517-21-7	Trifloxystrobin (Benzeneacetic acid,.alpha.-(methoxyimino)-2-{{{{1- {3-(trifluoromethyl)phenyl}ethylidene}amino}oxy}me thyl}-, methyl ester, (E,E)-)	Trifloxystrobin	Mitochondria	phenyl-phenyl [CONC] strobin	Fungicide	736	63	0.086	2	0.0027	24	12	0.5	4.2	6.3	5.3	0.62	5.3	0.29	-0.066	3.5	2.1	4.8	5.8	0	0	0	0	0	0	0	0	0.384	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0207	0	0.0386	0.0022	0	0	0	0	0	0	0	0	0.0477	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0207	0	0.0386	0	0	46.1	0	19.6	23	6.71336969218774	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	4	0.384	0.384	0	0	0	1	1	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	31.1	1e+06	1.17	1e+06	17.3	1.78	3.75	NA	NA	NA	1.27	1.08	11.5	0.351	1.11	1.14	0.705	0.455	19	9.64	15.7	3.77	52.7	42.6	111	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	3.31968198498737	-100	-1.71495728076568	2.6967143412177	1.59044881439185
C142041	 142-04-1	Aniline hydrochloride	Aniline hydrochloride		aniline	Chemical reactant (dyes)	125	3	0.024	3	0.024	5	0	0	5.01	6.5	5.2	0.22	3	0.29	0.68	12	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.340666841182532	NA	0.9	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.09	0.184	0.621	3.78	3.07	10.3	0.308	0.261	6.19	3.77	0.758	6.07	7.97	19.5	6.91	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C142165	 142-16-5	Bis(2-ethylhexyl) (2Z)-but-2-enedioate	Bis(2-ethylhexyl) maleate		carboxylate di	Plasticizer/chemical reactant	125	13	0.1	13	0.1	5	1	0.2	4.22	5.6	4.5	0.41	3	0.29	0.79	8.9	1.4	4.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.158	0	0	0	0	0	0	0	0	0	3.06e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0223	0	0	0	0	0	0	0	0	0	2.50792177836874	6.30009842326481	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.27	3.29	9.8	5.44	1.29	2.17	0.0987	0.141	17.1	27.7	4.06	16.8	5.85	18.7	6.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.30009842326481	-100	-100	-100	-100	-100
C142187	 142-18-7	1-Lauroyl-rac-glycerol; 2,3-dihydroxypropyl dodecanoate	1-Monolaurin		alcohol-2 carboxylate	Emulsifier	125	9	0.072	9	0.072	5	1	0.2	3.91	4.4	4	0.11	3	0.29	0.88	4.6	0.45	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.08631697699334	4.13781485491246	2.807	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	109	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.883	0.568	1.28	2.66	1.42	1.68	0.121	0.181	28.9	5.55	3.55	11.1	10.8	7.07	4.31	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.13781485491246	-100	-100	-100	-100	-100	-100
C142314	 142-31-4	Sodium octyl sulfate	Sodium octyl sulfate		sulfuric acid alkyl	Surfactant	125	7	0.056	7	0.056	5	0	0	3.91	4.8	4.5	0.56	3	0.29	-0.021	6.3	0.93	NA	NA	0	0	0	0	0	0.0832	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0137	0.0126	0	0	0	0	0	0	0	0	0	0.0832	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0137	0.0126	0	0	0	0	0	0	0	0	0	1.44532611104582	5.75330883049954	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0832	0.0832	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	24.9	12.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.16	0.539	2.9	0.938	4.9	0.558	0.365	6.3	51.9	94	4.03	6.13	15.9	2.23	7.41	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.16195581355571	7.34466184744337	-100	-100	-100	-100	-100
C142621	 142-62-1	Hexanoic acid	Hexanoic acid		carboxylic acid	Chemical reactant (dyes)	632	1	0.0016	1	0.0016	23	0	0	4.39	4.4	4.4	0	3	0.29	NA	4.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00298	0	0	0	0	0	0	0	0	0	0	4.97e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00298	0	0	0	0	0	0	0	0	0	0	2.15473475867533	-5	1.419	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.948	0.547	5.12	0.857	5.52	0.628	0.523	0.228	21	3.72	1.01	12.5	21.5	3.38	8.26	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C142870	 142-87-0	Sodium decyl sulfate	Sodium decyl sulfate		sulfuric acid alkyl	Surfactant	125	4	0.032	4	0.032	5	1	0.2	3.99	4.6	4.5	0.088	3	0.29	-1	5.5	0.61	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.44532611104582	NA	2.73	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.87	0.376	4.02	0.339	0.571	0.451	0.466	0.0246	9.14	12.1	2.07	3.68	5.56	7.68	8.31	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.4	91.7	100	76.4	91.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C14233375	 14233-37-5	1,4-Bis(N-isopropylamino)anthraquinone (Unisol Blue AS)	1,4-Bis(N-isopropylamino)anthraquinone		anthraquinone	Dye	125	11	0.088	11	0.088	5	1	0.2	4.35	6.4	5	0.86	3	0.29	0.38	12	2.1	5.2	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0158	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.18464162511558	5.37230137203625	4.253	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.816	1.51	2.38	3.06	1.45	40.8	1.55	2.7	13.9	6.32	1.36	6.88	9.16	2.79	29.7	NA	NA	NA	100	100	100	100	100	100	100	100	35.3	106	40.5	48.6	28.1	40.5	48.6	-100	-100	-100	-100	-100	-100	-100	-100	5.37230137203625	-100	-100	-100	-100	-100	-100	-100	-100	-100
C142459583	 142459-58-3	Flufenacet (Acetamide, N-(4-fluorophenyl)-N-(1-methylethyl)-2-((5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)oxy)-) (thiafluamide)	Flufenacet		conazole (imidazoles)	Herbicide	736	32	0.043	4	0.0054	24	4	0.17	4.03	7.7	4.8	0.28	4.5	0.29	2.1	11	3.7	3.9	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.36201885627213e-06	NA	3.852	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.946	0.23	5.54	0.29	0.623	0.322	2.86	0.468	7.99	14.4	3.48	6.08	4.76	11.7	12	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C143077	 143-07-7	Dodecanoic acid (Lauric acid)	Dodecanoic acid		carboxylic acid	Industrial reagent; natural product	125	9	0.072	9	0.072	5	1	0.2	3.98	8.7	4.2	0.27	3	0.29	2.4	19	4.7	4	4	0	0	0	0	0	0	0	0.319	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.119	0	0	0	0	0	0	0	0	0.327	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0254	0	0	0	0	18.4	0	3.4996711818986	12.747743176833	3.721	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.319	0.319	0	0	0	0	0	1	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.00203	36.7	1e+06	NA	NA	NA	1.06	1.33	2.18	0.883	0.43	0.894	0.349	0.139	5.5	2.39	0.948	7.06	26.9	55.7	13.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.8	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	19.5065785171936	5.98890783647238	-100
C143088	 143-08-8	1-Nonanol	1-Nonanol		alcohol pri	fragrance; flavoring agent; chemical intermediate	125	1	0.008	1	0.008	5	0	0	4.25	4.3	4.3	0	3	0.29	NA	4.3	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.94440532726627	NA	2.783	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.2	0.474	4.54	2.44	1.42	0.534	0.137	0.271	18.1	4.23	0.187	2.1	18.5	8.44	8.38	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	62.5	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C143226	 143-22-6	2-[2-(2-Butoxyethoxy)ethoxy]ethanol (Triethylene glycol monobutyl ether)	2-[2-(2-Butoxyethoxy)ethoxy]ethanol		alcohol pri alkoxy	plasticizer; chemical intermediate; solvent	125	1	0.008	1	0.008	5	0	0	6.97	7	7	0	3	0.29	NA	14	0	NA	NA	0	0	0	0	0	0	0	0.32	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.32	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.8	0	0.83014908875166	13.6342434142045	1.465	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.32	0.32	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.106	1e+06	1e+06	NA	NA	NA	3.62	0.348	1.88	2.72	3.41	0.205	0.487	0.0938	2.48	2.4	0.539	1.93	25.7	7.26	0.685	NA	NA	NA	100	100	100	100	100	100	100	100	115	115	43.9	52.7	32.8	43.9	52.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	13.6342434142045	-100	-100
C143500	 143-50-0	Kepone (Chlordecone)	Kepone	Ion channel	polychloro-bicycle ketone	Insecticide	645	142	0.22	13	0.02	23	20	0.87	3.76	6.7	4.9	0.34	5	0.29	0.84	5.8	2.9	4.3	5.8	0.297	0	0.0326	0	0	0.0671	0	0	0	0	0	0.0326	0	0	0	0	0	0	0	0	0.00589	0.000377	0	0.000926	0	0	0.0516	0	0.0326	0	0	0.117	0	0	0	0	0	0.0326	0	0	0	0	0	0	0	0	0.00589	0.000377	0	0.000926	0	0	21.9	0	16.8	0	12.9	9.81158099962975	1.70454639945923	5.461	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	11	7	0.297	0	1	1	1	1	1	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	0.357	1e+06	1e+06	1e+06	14.8	1e+06	1e+06	4.62	3.28	1.43	0.958	6.78	2.52	0.742	42.7	54.4	NA	NA	68.8	3.55	13.2	16.9	65.6	11.6	16.2	65.1	75.5	96.7	64.6	37.4	37.8	41.4	75.3	72.3	NA	NA	50	100	100	100	100	100	100	10	100	200	200	33.8	40.6	6.25	75.6	88.8	-100	-100	4.39706735663	-100	-100	-100	0.002455488868084	-100	-100	1.73091721946461	2.23948126941137	0.087573369817827	3.824231499566	1.71468926272264	3.18406077507667	3.96380292935087	-1.01737074690872	-1.37689802994778
C143748	 143-74-8	Phenol red	Phenol red		phenol-phenol [Cn] sulfate	Dye	125	9	0.072	9	0.072	5	0	0	4.18	5.1	4.7	0.25	3	0.29	-0.14	7.2	0.92	NA	NA	0.0157	0	0.0334	0	0	0.0408	0	0	0	0	0.0138	0	0	0	0	0	0	0	0	0	0.0376	0	0	0	0	0	0.0157	0	0.0334	0	0	0.0408	0	0	0	0	0.0138	0	0	0	0	0	0	0	0	0	0.0376	8.25e-05	0	0	0	0	0	0	0	19.9	0	19.7861424231795	5.51078102502374	1.949	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.0408	0.0251	1	0	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	14.6	21	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	23.2	49.6	1e+06	1e+06	26.9	1e+06	1e+06	NA	50.5	70.3	4.07	3.38	2.38	12.9	6.84	11.8	11.7	1.63	51.6	41.2	4.25	25.7	56	1.84	12.7	NA	50	50	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	5.66899309286223	5.12932646838133	-100	-100	-100	-100	-100	-100	-100	-100	6.28476641528632	5.05617889400147	-100	-100	5.41464025458734	-100	-100
C143390890	 143390-89-0	Kresoxim-methyl (Benzeneacetic acid, .alpha.-(methoxyimino)-2-{(2-methylphenoxy)methyl}-, methyl ester, (E)-)	Kresoxim-methyl		phenyl-phenyl [CO] strobin	Fungicide	139	34	0.24	34	0.24	5	1	0.2	3.93	6.3	4.7	0.57	3	0.29	0.58	11	2.3	5.3	5.3	0.0448	0.0998	0	0.00361	0	0.00128	0	0	0	0	0	0	0	0	0.000209	0.000727	0	0	0.000942	0	0.0286	0	0	0	0.00204	0	0	0	0	0	6.21e-07	0.000397	0	0	1.25e-06	0	0	0	0	0	0.000209	0.000727	0	0	0.000942	0	0.00875	9.12e-07	0	0	0.00121	0	41.8	0	0	6.59	16.1	9.06305781177667	-3.58052936929875	3.234	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	11	5	0.0998	0.055	0	1	1	1	0	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	40.1	51.6	23	34.6	19	37.5	23.7	1e+06	3.17	36.4	1e+06	1e+06	43.7	22.9	1e+06	NA	NA	NA	55	52.5	49	82.1	38.4	45.2	40.2	22	44.3	25.8	13.9	1.18	32.6	52.1	17.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	5.30411731740648	4.92977320943047	6.12940005811542	5.52313479384312	6.41304758734496	5.4036405039053	6.08488942796859	-100	9.44279023505039	-100	-100	-100	4.69426236060681	6.68912144404219	-100
C1434544	 1434-54-4	Pregnenolone carbonitrile (PCN) (Pregnenolone 16alpha-carbonite) (PCNA)	Pregnenolone carbonitrile	NR3C1	steroid P	Pharmaceutical	125	3	0.024	3	0.024	5	0	0	4.88	5.4	5.3	0.15	3	0.29	-0.59	8.2	0.52	NA	NA	0	0	0.189	0	0	0	0	0	0	0	0	0.189	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.189	0	0	0	0	0	0	0	0	0.189	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.535087160897	7.58009874876545	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.189	0.189	1	0	0	0	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	4.03	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	69.6	7.54	0.255	6.46	2.21	19	19.1	6.08	0.528	6.62	9.59	7.51	31.1	23.7	6.38	5.37	NA	NA	30	100	100	100	100	100	100	100	100	120	120	46	55.2	36	46	55.2	-100	-100	7.58009874876545	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C14351667	 14351-66-7	Sodium abietate	Sodium abietate		abietate	Coating	125	29	0.23	29	0.23	5	1	0.2	3.84	5.5	4.3	0.33	3	0.29	1.2	8.7	1.7	4.3	4.3	0.0119	0	0	0	0	0	0	0	0	0	0	0	0	0.0902	0	0	0	0	0	0	0.134	0	0	0	0	0	0	0	0	0	0	7.01e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.109	0	0	0	0	0	0	0	0	0	0	9.01346604321065	6.13435573408431	4.955	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.0119	0	0	1	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	10.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.1	1e+06	1e+06	1e+06	1e+06	53.4	1e+06	NA	NA	NA	0.134	85.9	0.28	5.69	0.969	0.979	0.0252	0.0473	43.6	10.4	2.41	2.17	12.5	72.6	4.46	NA	NA	NA	100	30	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	7.35119450869981	-100	-100	-100	-100	-100	-100	5.61975391295776	-100	-100	-100	-100	5.43211878059535	-100
C14371109	 14371-10-9	(2E)-3-Phenylprop-2-enal	trans-Cinnamaldehyde		phenyl aldehyde	flavor and fragrance agent	125	11	0.088	11	0.088	5	1	0.2	4.26	5.1	4.6	0.33	3	0.29	0.39	7	0.8	4.5	4.5	0.0136	0	0	0	0	0.0771	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0144	0	0	0.0232	0	0	0.000482	0	0	0	0	0	6.08e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00613	0	0	0.0743	0	0	0	0	0	0	0	10.0208946751874	6.66792729117979	1.881	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0771	0.0635	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.3	38.8	1e+06	12.7	1e+06	1e+06	1e+06	NA	NA	NA	3.95	0.0653	2.85	0.888	0.541	0.622	0.25	0.234	48.1	26.3	4.65	36.4	-4.02	2.3	3.75	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.40656956957644	6.0328459545094	-100	7.56436634945354	-100	-100	-100
C144490	 144-49-0	Fluoroacetic acid	Fluoroacetic acid		carboxylic acid halide	chemical reactant; nataural product	125	2	0.016	2	0.016	5	0	0	4.83	6.3	5.5	1.1	3	0.29	0	11	1.4	NA	NA	0	0	0	0	0	0	0	0.203	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.203	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	17	0	0.192672120789372	6.29171149501534	0.01	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.203	0.203	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	14.9	1e+06	1e+06	NA	NA	NA	0.956	0.335	1.44	1.04	0.932	1.07	0.341	0.416	6.45	0.964	0.428	2.64	44.2	2.76	12.4	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.29171149501534	-100	-100
C144627	 144-62-7	Oxalic acid (Ethanedioic acid)	Oxalic acid		carboxylic acid di	Dye mordant; clean and bleaching processes	125	6	0.048	6	0.048	5	0	0	4.38	4.8	4.6	0.16	3	0.29	0.48	6.2	0.44	NA	NA	0.0302	0.0518	0	0	0.00663	0	0	0	0	0	0	0	0	0	0	0.0213	0	0.0304	0	0.0323	0	0	0	0.00154	0	0	0.0302	0.0518	0	0	0.00663	0	2.65e-05	0	0	0	0	0	0	0	0	0.0213	0	0.0304	0	0.0323	0	0	0	0.00154	0	0	24.5	0	0	0	8.17	0.34384413596326	5.96726330581152	-0.702	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	3	0.0518	0.0216	0	1	1	0	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	41.3	1e+06	26.4	1e+06	23.2	15	28.4	1e+06	1e+06	1e+06	38.4	1e+06	1e+06	1e+06	NA	NA	NA	0.495	30.3	1.57	68.4	4.35	60.9	29.4	102	4.42	3.6	0.733	38.3	17	9.49	10.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	93.3	100	76.7	92	-100	-100	-100	-100	5.26034108715989	-100	5.92471356456831	-100	6.11654598435848	6.76399893508941	5.81629780235419	-100	-100	-100	5.92168246133883	-100	-100	-100
C1445756	 1445-75-6	Diisopropyl methylphosphonate (DIMP)	Diisopropyl methylphosphonate		phosphate alkyl	Nerve gas by-product	632	16	0.025	3	0.0047	23	7	0.3	4.46	8.7	4.8	0.2	4.7	0.29	2.9	14	4.2	4.5	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0197623289063493	14.6418946397828	1.113	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.00219	1e+06	NA	NA	NA	2.13	0.168	4.49	1.47	3.83	0.424	0.828	0.0232	9.74	2.24	1.7	1.86	37.3	60.3	0.555	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	14.6418946397828	-100
C144550367	 144550-36-7	Iodosulfuron-methyl-sodium (Benzoic acid, 4-iodo-2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-, methyl ester, monosodium salt)	Iodosulfuron-methyl-sodium	ALS	metsulfuron-like	Herbicide	736	5	0.0068	5	0.0068	24	0	0	4.33	5.1	4.6	0.16	3	0.29	0.79	7.2	0.79	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.14553126822829	NA	1.284	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.89	0.171	5.97	1.52	0.492	1.67	1.07	0.117	4.63	5.86	0.881	4.53	13.7	3.11	7.2	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	73.9	88.7	100	73.9	88.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C145733	 145-73-3	Endothall; Aquathol	Endothal	PP1 PP2A	carboxylic acid di ether cyclo	Herbicide	632	42	0.066	4	0.0063	23	10	0.43	3.85	5.9	4.5	0.42	4.7	0.29	0.9	4	2	4.3	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.73740733234235	NA	0.415	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.926	0.323	1.66	-0.318	0.767	0.0166	0.507	0.628	12.9	13.6	6.67	18.5	4.14	11.4	5	NA	NA	NA	100	100	100	100	100	100	100	100	186	186	71.3	85.6	93	71.3	85.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C145701219	 145701-21-9	Diclosulam ((1,2,4)Triazolo(1,5-c)pyrimidine-2-sulfonamide, N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-)	Diclosulam	ALS	sulfonanilide triazolopyrimidine	Herbicide	736	20	0.027	1	0.0014	24	2	0.083	4.4	6.2	4.7	0.38	4.6	0.29	1.4	5.5	1.8	4.6	4.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00164363204886684	NA	2.333	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.0205	0.262	4.35	0.304	3.53	0.727	0.591	0.169	3.05	11.3	1.03	2.19	14.9	1.89	7.06	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C145742285	 145742-28-5	CP-122721	CP-122721	TACR1	Pharma Class 3.292	Pharmaceutical	632	86	0.14	12	0.019	23	13	0.57	3.73	8.1	4.9	0.34	4.6	0.29	2.1	12	4.4	4.2	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.198	0	0	0	0	0	0	0	0	0	0	4.27e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0505	0	0	0	0	0	0	0	0	0	0	7.9920704698119	1.82391412486702	4.486	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.99	1e+06	1e+06	1e+06	1e+06	1e+06	67.5	NA	NA	NA	2.75	0.611	16.9	4.44	1.52	2.2	2.33	1.22	25.4	10.3	0.613	4.48	3.01	3.96	52.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.15666591314474	-100	-100	-100	-100	-100	-0.50883766341069
C1459934	 1459-93-4	Dimethyl isophthalate (1,3-Benzenedicarboxylic acid, dimethyl ester)	Dimethyl isophthalate		phthalate iso	plasticizer	125	1	0.008	1	0.008	5	0	0	5.58	5.6	5.6	0	3	0.29	NA	8.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.2312653205443	-5	1.298	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.9	46.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.86	0.117	2.43	2.32	1.46	1.05	0.103	0.31	23.6	23.8	1.28	2.98	21.2	2.85	6.95	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1461229	 1461-22-9	Tributyltin chloride (Stannane, tributylchloro-)	Tributyltin chloride		organometallic	Microbicide	633	182	0.29	4	0.0063	23	20	0.87	4.4	7.4	5.8	0.34	5.9	0.29	-0.13	5.3	3	5.2	6.4	0	0.0466	0	0	0	0	0	0	0.253	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000125	0	0.00979	0.000816	0	0	0	0	0	0	0	0	0.134	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000125	0	0.00979	0.000816	0	0	0	0	0	0.127730935452328	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	4	0.253	0.253	0	0	1	1	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.19	1e+06	1e+06	0.124	12.9	1e+06	1e+06	0.391	0.469	NA	NA	NA	-0.491	-0.331	-4.43	-0.508	-3.9	-2.45	46.4	0.803	15.1	20.2	51.3	2.78	10	77	110	NA	NA	NA	100	100	100	100	100	100	100	100	0.823	200	76.8	41.1	3.32	34.3	92.2	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.683579122557479	-100	-100	-100	-2.30146347264643	-100	-100	2.88923315872349	2.61918493951289
C1461252	 1461-25-2	Tetrabutyltin (stannane, tetrabutyl-)	Tetrabutyltin		organometallic	Microbicide	125	27	0.22	4	0.032	5	4	0.8	4.31	7	5.1	0.36	4.6	0.29	1.5	8.4	2.7	4.2	5.4	0	0.000251	0	0	0	0	0	0	0.205	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0484	0	0	0	0	0	0	0	0	0.00315	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.073	0	41	0	0	20.5	0.227934774954229	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.205	0.205	0	0	1	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	49.3	1e+06	46.9	1e+06	1e+06	1e+06	1e+06	15.9	12.3	NA	NA	NA	4.48	0.456	0.734	1.01	0.685	3.48	26.2	0.17	22.8	14.6	3.98	2.41	8.65	52.1	107	NA	NA	NA	100	100	100	100	100	100	100	100	200	7.41	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.383689650018561	-100	-100	-100	-100	-100	-100	1.84958447823065	2.23072006758383
C147240	 147-24-0	Diphenhydramine hydrochloride	Diphenhydramine hydrochloride	HRH1	phenyl-phenyl [C] ether amine	Pharmaceutical	632	50	0.079	50	0.079	23	1	0.043	3.71	7.6	5.2	0.46	3	0.29	0.94	16	3.9	4.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0984	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0984	0	0	0	0	0	0	0	0	6.90554222402285	5.87599774157394	3.275	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.6	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.9	0.621	5.23	17.5	1.37	3.62	1.36	0.338	2.21	0.291	28.1	9.09	10.1	6.46	11.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	77.1	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.87599774157394	-100	-100	-100	-100
C147819	 147-81-9	Arabinose	Arabinose		sugar alcohol	Natural product	125	2	0.016	2	0.016	5	0	0	5.9	7.6	6.8	1.3	3	0.29	-1.5e-15	16	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.34494995938661	15.2562393390969	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	1	0	0	0	0	0	0	05 NAI single hit	0	0	0.0229	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	87.8	NA	NA	1.97	0.463	5.95	1.46	0.266	3.23	0.275	0.0755	0.988	2.85	1.47	3.74	12.2	3.24	7.64	0.0229	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	15.2562393390969	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C14765301	 14765-30-1	2-sec.-Butylcyclohexanone (Cyclohexanone, 2-(1-methylpropyl)-)	2-sec-Butylcyclohexanone		ketone cycloalkyl	flavor and fragrance agent	125	1	0.008	1	0.008	5	0	0	4.78	4.8	4.8	0	3	0.29	NA	6.1	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.26607702121981	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.93	1.26	1.9	0.524	1.91	2.28	0.115	0.498	5.92	1.81	1.93	1.96	13.4	4.98	4.95	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1477550	 1477-55-0	1,3-Benzenedimethanamine (m-Xylylenediamine)	1,3-Benzenedimethanamine		phenyl amine	plastics manufacturing	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.4901459380844	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.63	0.0884	8.11	0.774	2.31	0.534	3.42	0.168	3.99	6.6	0.763	3.6	10.5	3.45	2.46	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1478611	 1478-61-1	Bisphenol AF (phenol,4,4-(2,2,2-triflouro-1-(trifluromethyl)ethylidene) (4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)diphenol)	Bisphenol AF		phenol-phenol [C] halide	Plastics	582	154	0.26	30	0.052	19	15	0.79	4.24	7.6	4.8	0.33	4.6	0.29	1.6	10	3.4	4.3	4.9	0.832	0.00363	0.0373	0	0	0	0	0	0	0	0	0.0118	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.536	0.00363	0.0373	0	0	0	0	0	0	0	0	0.0118	0	0	0	0	0	0	0	0	0	0	0	3.88e-05	0	0	51.4	0	87.1	57.6	65.3	22.7446302306403	7.03241203339156	3.845	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	18	7	0.832	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	0.096	0.0449	0.0242	1.03	0.803	0.221	0.429	0.0967	0.108	0.109	0.119	0.246	0.155	0.382	0.0599	0.129	5.83	58.2	102	100	99	193	216	227	328	146	184	104	96.5	56.5	63.8	35.8	91.5	116	86.6	67.4	50	50	50	100	100	100	100	100	100	30	100	200	200	34.2	18.3	6.25	76.4	91.7	7.55612713400713	8.68431765166914	9.60194928484404	5.16826955563896	5.53788365574527	7.45334947996495	6.46859884392596	8.68047452734345	8.51639575916513	8.50271237894185	8.37239752562891	6.37980653941569	7.87187010675727	7.19412292837247	9.94477397648199	7.77038568912218	3.14796705855706	-0.26798549453346
C148243	 148-24-3	8-Hydroxyquinoline (Oxyquinoline) (8-Quinolinol)	8-Hydroxyquinoline		quinoline alcohol	Chemical reagent; fungicide;	632	57	0.09	0	0	23	11	0.48	3.92	6.2	5.4	0.4	5.4	0.29	-0.91	2.5	2.2	4.4	6.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.86152899590705	NA	2.136	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.5	0.0429	2.5	0.438	1.69	0.0353	0.354	0.207	10.3	16	12	5.05	6.45	14.1	11.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C148798	 148-79-8	Thiabendazole (TB)	Thiabendazole		benzimidazole thiazole	Fungicide	736	18	0.024	18	0.024	24	0	0	3.97	5.9	5.2	0.71	3	0.29	-0.39	9.9	1.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.396	0	0	0	0	0	0	0	0	4.95e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.396	0	0	0	0	0	0	0	0.0754794660888471	10.9828676349205	2.25	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.27	1e+06	1e+06	1e+06	NA	NA	NA	2.74	0.252	1.03	0.388	2.22	0.414	0.111	0.218	6.68	12.8	1.84	42.4	3.04	3.77	5.96	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	10.9828676349205	-100	-100	-100
C14816183	 14816-18-3	Phoxim (alpha-(((Diethoxyphosphinothioyl)oxy)imino)benzeneacetonitrile)	Phoxim	ACHE	phenyl thiophosphate nitrile	Insecticide	125	24	0.19	4	0.032	5	2	0.4	4.32	5.9	4.7	0.39	4.4	0.29	0.99	5.1	1.5	4.3	4.4	0.208	0	0	0	0	0.0466	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0104	0	0	0.000126	0	0	0.0262	0	0	0	0	0.0552	0	0	0	0	0	0	8.24e-05	0	0	0	2.38e-05	0	0	0	0.0104	7.78e-05	0	0.000126	0	0	28.5	0	0	31.9	20.1	2.32162707114119	1.74694279914417	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	12	5	0.208	0	0	1	1	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	28.7	45.2	19	41.3	26.2	39.5	11.6	25.3	2.72	6.45	1e+06	37.6	9.03	1e+06	1e+06	NA	NA	NA	92.7	78.6	140	135	37.8	50.4	39.4	27.4	73.3	59	14.3	45.6	73.4	3.87	3.92	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	92	25	38.3	46	-100	-100	-100	1.12295842173403	0.448636692749701	1.73530873112544	0.582602230940379	1.25826477222219	0.648760336006315	2.4678785552804	1.31016025447359	4.63054794433752	3.12550378886879	-100	1.27520025948803	2.35749160250363	-100	-100
C148477718	 148477-71-8	Spirodiclofen	Spirodiclofen	ACACA	phenyl tetronic acid	Insecticide	736	78	0.11	6	0.0082	24	15	0.62	3.96	6.4	4.7	0.2	4.6	0.29	1.5	6.3	2.5	3.7	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.45461270997517	0.237289020047165	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	45.9	1e+06	1e+06	1e+06	NA	NA	NA	2.43	0.238	1.19	2.43	0.305	0.595	0.619	1.26	8.52	7.14	2.99	36.4	5.66	6.27	9.12	NA	NA	NA	100	100	100	100	100	100	100	100	5.29	5.29	76.7	92	6.25	76.7	41.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.237289020047165	-100	-100	-100
C149304	 149-30-4	2-Mercaptobenzothiazole (2(3H)-Benzothiazolethione)	2-Mercaptobenzothiazole		thiobenzimidazole	Rubber additive	633	37	0.058	37	0.058	23	0	0	3.71	5.9	4.6	0.5	3	0.29	0.41	9.9	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.157	0	0	0	0	0	0	0	0	0	2.62e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.157	0	0	0	0	0	0	0	0	0	0.111506663932033	4.71982539558647	2.515	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	107	6.54	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.977	0.612	11.4	1.38	0.748	2.32	0.221	0.0991	36	41.3	0.496	9.72	2.68	4.48	6.37	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.06766150939871	5.37198928177422	-100	-100	-100	-100	-100
C149575	 149-57-5	2-Ethylhexanoic acid	2-Ethylhexanoic acid		carboxylic acid	Chemical intermediate	632	7	0.011	7	0.011	23	0	0	4.24	8.6	4.8	0.7	3	0.29	1.3	19	4.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.87116969043016	NA	2.743	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.95	0.477	8.25	0.796	0.104	0.798	1.34	0.844	6.2	0.895	1.15	1.38	29.5	5.67	5.39	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1490046	 1490-04-6	Menthol (Cyclohexanol, 5-methyl-2-(1-methylethyl)-)	Menthol		alcohol sec alkane cyclo	flavoring/fragrance agent; pesticide	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.3113526672322	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.21	0.912	2.14	0.919	0.707	2.97	0.137	0.143	1.7	1.69	1.28	3.04	9.42	2.32	4.86	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C14901076	 14901-07-6	4-(2,6,6-Trimethyl-cyclohex-1-enyl)-but-3-en-2-one (beta-Ionone)	4-(2,6,6-Trimethyl-cyclohex-1-enyl)-but-3-en-2-one		ketone ene	flavor and fragrance agent	125	8	0.064	8	0.064	5	1	0.2	4.17	5.8	4.4	0.33	3	0.29	0.51	9.5	1.6	4.4	4.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0242	0	0	0	0	0	0	0	0	0	0	8.29e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000835	0	0	0	0	0	0	0	0	0	0	11.1930679937715	5.37474115697297	3.124	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	44.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.5	0.536	2.75	1.66	2.69	1.17	0.394	0.53	30	9.5	0.781	2.26	4.99	0.884	7.07	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.37474115697297	-100	-100	-100	-100	-100	-100
C149062759	 149062-75-9	0142676; 1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline hydrochloride (1:1)	PharmaGSID_47259	ACHE	phenyl halide amine	Pharmaceutical	632	31	0.049	31	0.049	23	0	0	4.5	6.5	5.5	0.44	3	0.29	0.015	12	2	NA	NA	0.0125	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.052	0	0	0.18	0	0	0.0125	0	0	0	0	3.19e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.052	0	0	0.18	0	0	0	0	0	0	0	0.0631148869651592	-5	4.419	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0125	0	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.981	1e+06	1e+06	24	1e+06	1e+06	1e+06	NA	NA	NA	1.49	1.18	12.1	2.75	2.52	0.742	0.725	0.605	23.6	9	2.77	96	8.26	2.25	5.78	NA	NA	NA	100	100	100	100	100	100	100	100	11	100	38.3	46	50	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.61946688443761	-100	-100	-100
C149877418	 149877-41-8	Bifenazate (Hydrazinecarboxylic acid, 2-(4-methoxy{1,1'-biphenyl}-3-yl)-, 1-methylethyl ester) (isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinoformate)	Bifenazate	Mitochondria	phenyl-phenyl alkoxy carbamate	Insecticide	736	36	0.049	7	0.0095	24	2	0.083	4.17	7.5	5.3	1.2	5.4	0.29	0.32	6.9	3.3	5.3	5.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	31.5	0	0	15.7	5.31914306863685	-2.92538476173482	3.834	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	45.2	63.5	NA	NA	NA	2.47	0.433	4.26	1.45	3.89	1.07	1.89	2.4	17.8	7.99	2.36	6.45	6.37	74.3	58.9	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	87.3	46.9	100	87.3	105	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-2.67303904659072	-3.17773047687892
C149979419	 149979-41-9	Tepraloxydim (2-Cyclohexen-1-one, 2-{1-{{(3-chloro-2-propenyl)oxy}imino}propyl}-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)-,(E,Z)-)	Tepraloxydim	ACACA	cyclohexene oxime	Herbicide	736	4	0.0054	4	0.0054	24	0	0	5.35	5.8	5.5	0.19	3	0.29	0.32	9.7	0.48	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.97615252138624	NA	3.085	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.55	0.0452	5.94	3.45	5.3	3.2	0.167	0.0406	10.9	6.73	1.12	4.67	15.8	5.83	12.3	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	91.9	100	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C150130	 150-13-0	4-Aminobenzoic acid	4-Aminobenzoic acid		aniline carboxylic acid	Natural product _ industrial intermediate	632	6	0.0095	6	0.0095	23	1	0.043	4.18	5.6	4.7	0.51	3	0.29	0.58	8.9	1.4	4.6	4.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.95450151644913	NA	0.484	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.774	0.581	7.2	3.61	1.99	1.13	0.0236	0.155	5.02	2.36	3.23	5.77	38.8	3.56	3.84	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C150685	 150-68-5	Monuron (3-(p-Chlorophenyl)-1,1-dimethylurea)	Monuron		phenyl urea chloro	Herbicide	632	5	0.0079	0	0	23	2	0.087	4.33	4.8	4.7	0.16	4.8	0.29	-0.41	0.043	0.47	4.6	5	0	0	0	0	0	0	0.000461	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.196	0	0	0	0	0	0	0	0	1.11e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0255	0	0	0	0	0	0	0	0.000884681155909495	0.139415164590007	2.376	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.000461	0.000461	0	0	0	0	1	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.3	20.1	1e+06	1e+06	1e+06	NA	NA	NA	1.93	0.16	4.13	0.988	0.981	2.32	0.317	0.0694	7.93	5.28	25.2	42.4	3.96	4.95	5.05	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	75.6	90.7	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.47999151607839	0.758821845258405	-100	-100	-100
C150765	 150-76-5	4-Methoxyphenol (Hydroquinone monomethyl ether) (p-Methoxyphenol)	4-Methoxyphenol		phenol alkoxy	chemical intermediate; plastics production	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.7046067015938	NA	1.227	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.19	3.8	5.21	4.38	2.92	3.32	0.0992	0.142	1.75	0.939	3.47	16.2	17.8	6.86	7.86	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C150787	 150-78-7	Hydroquinone dimethyl ether (p-Dimethoxybenzene) (1,4-Dimethoxy-benzene)	Hydroquinone dimethyl ether		phenol ethoxylate	Chemical additive; chemical intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.0836032680845	NA	1.948	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.898	0.233	3.56	0.238	0.402	3.02	0.385	0.261	2.46	1.79	0.347	2.1	15.6	4.58	6.99	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C15046750	 15046-75-0	Sodium 2-methylbenzenesulfonate (Benzenesulfonic acid, 2-methyl-, sodium salt)	Sodium 2-methylbenzenesulfonate		phenyl sulfuric acid	Surfactant; food use	125	1	0.008	1	0.008	5	0	0	4.52	4.5	4.5	0	3	0.29	NA	5.2	0	NA	NA	0	0	0	0	0	0	0	0.00255	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00255	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.33	0	5.74693957428185	5.25766640746126	1.519	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.00255	0.00255	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.9	1e+06	1e+06	NA	NA	NA	1.8	0.996	2.29	2	2.71	0.234	0.026	0.655	12	1.46	1.85	0.725	32.4	4.62	3.78	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	79	94.9	100	79	94.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.25766640746126	-100	-100
C151053	 151-05-3	alpha,alpha-Dimethylphenethyl acetate	Dimethylbenzylcarbinyl acetate		phenyl carboxylate	flavor and fragrance agent	125	1	0.008	1	0.008	5	0	0	4.49	4.5	4.5	0	3	0.29	NA	5.1	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.5360139438599	NA	3.125	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.68	0.419	4.99	1.58	1.9	2.63	0.251	0.535	13.9	6.77	0.866	2.02	9.66	3.73	5.75	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C151213	 151-21-3	Sodium dodecyl sulfate (Sodium lauryl sulfate) (SDS)	Sodium dodecyl sulfate		sulfuric acid alkyl	Surfactant	632	83	0.13	8	0.013	23	4	0.17	4.26	6.4	4.7	0.17	4.6	0.29	1.9	6.1	2.2	4.5	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.44532611104582	-0.17813057715766	3.472	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47.2	1e+06	1e+06	1e+06	1e+06	54.5	1e+06	NA	NA	NA	1.23	0.0147	6.63	0.152	2.18	0.653	0.388	4.85	32.3	9.36	3.67	9.85	4.46	38	9.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	25	75.7	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.12696822155425	-100	-100	-100	-100	-0.22929293276107	-100
C15214898	 15214-89-8	2-Acrylamido-2-methyl-1-propanesulfonic acid (1-Propanesulfonic acid, 2-methyl-2-[(1-oxo-2-propenyl)amino]-) (AMPS)	2-Acrylamido-2-methyl-1-propanesulfonic acid		carbamate sulfuric acid	Chemical reactant (monomer)	125	1	0.008	1	0.008	5	0	0	4.28	4.3	4.3	0	3	0.29	NA	4.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.16259827837108e-09	NA	0.927	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.22	0.897	3.74	1.72	0.802	2.31	0.365	0.281	14.4	8.89	2.05	4.67	5.99	5.66	11.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C15299997	 15299-99-7	Napropamide	Napropamide		naphthalene alkoxy amide	Herbicide	737	54	0.073	7	0.0095	24	6	0.25	4.29	7.7	5	0.68	5.1	0.29	1.1	9	3.4	4.7	5.9	0	0	0	0	0	0.0407	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0176	0	0	0	0	0	0	0	0	0	0	2.6e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00305	0	0	0	0	0	0	0	0	0	0	6.11008451841931	-1.18927696122046	3.219	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0407	0.0407	0	0	0	1	0	0	0	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	30.5	28.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.05	0.0206	5.79	2.57	4.01	3.49	0.772	0.375	84.4	36.9	3.72	2.77	12.6	11.5	37.4	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.43937062730728	-0.93918329513364	-100	-100	-100	-100	-100
C15307796	 15307-79-6	Diclofenac sodium	Diclofenac sodium	PTGS2	phenyl-phenyl [N] halide carboxylic acid	Pharmaceutical	632	13	0.021	4	0.0063	23	5	0.22	4.31	7.4	4.9	0.46	4.8	0.29	0.9	8.9	3.1	4.6	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0987	0	0	0	0	0	0	0	0	0	1.9e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00665	0	0	0	0	0	0	0.794143472940624	0.280613912881278	4.503	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.6	1e+06	NA	NA	NA	1.27	0.0657	2.58	1.14	1.57	0.122	0.435	0.243	10.8	4.96	3.57	9.73	49.8	52.4	6.52	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	0.0736	100	76.7	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.280613912881278	-100
C15310017	 15310-01-7	Benodanil	Benodanil		phenyl-phenyl [amide]	Fungicide	632	13	0.021	13	0.021	23	0	0	4.4	6	4.9	0.42	3	0.29	1.1	10	1.6	NA	NA	0	0	0	0	0	0.106	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00304	0.0079	0	0	0	0	0	0	0	0	0	0.106	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00304	0.0079	0	0	0	0	0	0	0	0	0	0.49957083812436	-5	3.275	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.106	0.106	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.8	30.5	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.37	0.695	3.43	0.128	1.85	0.0407	0.587	0.281	28.5	46.1	1.18	13.5	16.1	3.24	1.48	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.83621035289211	-100	-100	-100	-100	-100
C153233911	 153233-91-1	Etoxazole (Oxazole, 2-(2,6-difluorophenyl)-4-{4-(1,1-dimethylethyl)-2-ethoxyphenyl}-4,5-dihydro-)	Etoxazole		phenyl-isoxazole alkoxyl phenyl	Insecticide	736	87	0.12	8	0.011	24	17	0.71	3.78	6.3	4.7	0.17	4.7	0.29	1.3	5.3	2.5	3.8	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.76854542914894	0.0187336077472	5.512	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	37.3	1e+06	NA	NA	NA	0.434	0.266	4.66	2.15	2.91	1.15	0.511	4.87	7.13	10.2	1.66	1.93	5.15	48.1	20.5	NA	NA	NA	100	100	100	100	100	100	100	100	32.1	32.1	50.6	27.2	10.9	50.6	60.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.0187336077472	-100
C153719234	 153719-23-4	Thiamethoxam (4H-1,3,5-Oxadiazin-4-imine, 3-[(2-chloro-5-thiazolyl)methyl]tetrahydro-5-methyl-N-nitro-)	Thiamethoxam	CHRNAx [ CHRNA2 CHRNA7 ]	thiazole nitroguanidine neonicotinoid	Insecticide	736	8	0.011	8	0.011	24	0	0	4.3	5.8	5.1	0.6	3	0.29	-0.1	9.7	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.66346487980445e-14	NA	0.328	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.13	0.869	2.76	0.58	2.31	1.19	1.35	0.386	8.25	1.57	2.54	15.5	12.4	4.23	6.37	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C154427	 154-42-7	6-Thioguanine (6-TG)	6-Thioguanine	DNA	thioguanine	Pharmaceutical	632	27	0.043	1	0.0016	23	7	0.3	4.23	6.5	4.8	0.27	4.9	0.29	1.3	5.5	2.3	4.6	5.6	0	0	0	0	0	0	0.236	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0158	0.0125	0	0	0	0	0	0	0	0.029	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.4e-06	0.0701	0.0112	0	0	0	0	0	0	5.8716342139002e-05	-5	-0.072	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.236	0.236	0	0	0	1	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	87.4	11.6	6.01	1e+06	5.44	1e+06	NA	NA	NA	3.32	0.0322	17.3	4.58	0.35	0.106	9.25e-18	0.315	12.8	28.8	29.8	88.6	1.92	56.5	8.74	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	0.39	75	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.04721000854347	2.02347762928251	-100	2.17141522883496	-100
C1541817	 1541-81-7	4-Dodecylmorpholine	4-Dodecylmorpholine		amine cyclo ether	Unknown	125	6	0.048	6	0.048	5	1	0.2	4.41	4.5	4.4	0.032	3	0.29	0.084	5	0.056	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000765546699828008	NA	4.051	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.03	0.604	4.46	6.89	1.97	2.96	3.8	0.106	10.7	10.2	1.19	3.43	-6.26	8.53	1.99	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C15499271	 15499-27-1	4-Butylchlorobenzene	4-Butylchlorobenzene		phenyl halide alkyl	Unknown	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.87356145044741	NA	4.411	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.989	0.571	7.18	3.47	2.65	0.259	4.06	0.461	15.3	3.55	2.45	3.24	13.5	4.87	12.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C155569918	 155569-91-8	Emamectin benzoate (4''-Epimethylamino-4''-deoxyavermectin B1a and B1b benzoates)	Emamectin benzoate	GABRAx [ GABRA1 ]	mectin	Insecticide	737	167	0.23	4	0.0054	24	21	0.88	4.2	7.7	5.1	0.35	5.3	0.29	1.7	8.3	3.5	4.4	5.8	0	0	0	0	0	0	0	0	0.269	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0469	0	0	0	0	0	0	0	0	0	4.62e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0272	0	0	58.8	0	0	29.4	5.16439244740561	-0.10668065069857	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.269	0.269	0	0	0	0	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	34.2	1e+06	1e+06	3.94	12.5	NA	NA	NA	1.04	0.355	7.05	1.92	0.0592	0.445	0.955	2.93	7.45	4.36	113	2.78	4.77	62.4	110	NA	NA	NA	100	100	100	100	100	100	100	100	0.528	0.528	76.7	8.23	1.56	15.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.67422983125674	-100	-100	1.53413578443461	-0.17994790527358
C1559348	 1559-34-8	3,6,9,12-Tetraoxahexadecan-1-ol	3,6,9,12-Tetraoxahexadecan-1-ol		alcohol pri alkoxy	Solvent; food use	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.83014908875166	NA	1.681	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.53	0.948	3.25	0.818	0.961	2.34	0.193	0.297	2.59	3.24	0.688	14.7	13.8	1.77	10.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1559359	 1559-35-9	2-(2-Ethylhexyloxy)ethanol	2-(2-Ethylhexyloxy)ethanol		alcohol pri ether	Solvent	125	4	0.032	4	0.032	5	0	0	4.03	7	4.8	0.59	3	0.29	0.85	14	3	NA	NA	0.00809	0	0	0	0	0.0921	0	0.255	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00809	0	0	0	0	0.0921	0	0.255	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.5	0	3.30830352969304	9.38708742898189	2.339	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.255	0.24691	0	0	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	15.4	13.6	1e+06	1e+06	0.104	1e+06	1e+06	NA	NA	NA	1.99	4.08	2.28	4.77	3.02	1.89	0.517	0.15	92	111	2.12	7.2	28.7	5.83	3.02	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	22.2	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.22502913633678	7.27371009575569	-100	-100	13.6625230548532	-100	-100
C155990208	 155990-20-8	SR271425	SR271425	DNA	Pharma Class 3.184	Pharmaceutical	633	160	0.25	18	0.028	23	16	0.7	4.23	6.5	4.9	0.35	4.8	0.29	0.96	6	2.3	4.4	5.3	0.0493	0	0	0	0	0	0.00159	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0506	0	0	0.0121	0	0	0	0	0	3.3e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0.125	0	0	0.0506	0	0	0	0	0	0	0	2.66122185184218	2.64312772451491	2.834	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0493	0	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.3	1e+06	34.8	2.1	1e+06	1e+06	1e+06	NA	NA	NA	0.284	0.758	1.38	6.27	0.00601	1.1	0.474	0.291	80.7	13.1	26.2	40.3	14.2	22.7	4.56	NA	NA	NA	100	100	100	100	100	100	100	100	66	66	76.7	8.23	25	76.7	1.65	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	3.74388443705036	-100	0.00855759133196998	4.1769411451624	-100	-100	-100
C156105	 156-10-5	p-Nitrosodiphenylamine	4-Nitrosodiphenylamine		phenyl-phenyl [N] nitro	Chemical intermediate	125	33	0.26	0	0	5	3	0.6	4.22	5.5	4.5	0.24	4.7	0.29	1.1	2.7	1.3	4.4	5.1	0.0616	0	0.00127	0	0	0	0.0657	0	0	0	0	0.00127	0	0	0	0	0	0	0.019	0	0.00085	0	0	0.0193	0	0	0	0	0.00127	0	0	0	0.0113	0	0	0	0	0.00127	0	0	0	0	0	0	0	0	0.00085	0	0	0.0337	0	0	28.3	0	0	0	9.42	0.126354852266192	0.312190741729683	2.652	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	6	0.0657	0.00409999999999999	1	1	1	1	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	15.1	1e+06	1e+06	1e+06	3	1e+06	1e+06	27.5	44.6	36.2	1e+06	23.2	28.4	1e+06	59.2	1e+06	NA	NA	103	0.837	7.43	6.37	25	0.485	11.3	72.1	50.1	45.4	2.04	44.1	75.8	5.29	79	12.5	NA	NA	50	100	100	100	100	100	100	100	100	200	22.2	77	92.4	100	77	41.1	-100	-100	-0.285961671141773	-100	-100	-100	3.24846650503233	-100	-100	-0.040854536458291	-0.758747207057842	-0.26887557874712	-100	0.76483606842284	0.464587886418558	-100	-0.62592553263124	-100
C156434	 156-43-4	4-Ethoxyaniline (p-Phenetidine) (Benzenamine, 4-ethoxy-)	4-Ethoxyaniline		aniline alkoxy	Chemical intermediate	125	3	0.024	3	0.024	5	0	0	4.28	4.7	4.5	0.2	3	0.29	-0.37	5.7	0.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.27994755524075	NA	1.741	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.42	0.278	4.21	2.61	3.36	3.46	0.268	0.238	9.97	6.92	4.86	15	6.75	8.22	8.38	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C156605	 156-60-5	(E)-1,2-Dichloroethylene Ethene, 1,2-dichloro-, (1E)-) (trans-1,2-Dichloroethylene)	(E)-1,2-Dichloroethylene		alkene chloride	Solvent; Chemical intermediate	125	2	0.016	2	0.016	5	0	0	3.82	4.3	4.1	0.37	3	0.29	2.6e-15	4.5	0.51	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00367111026227849	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.14	0.101	1.48	0.58	0.751	0.374	0.184	0.441	7.19	2.29	2.08	2.33	12.1	5.47	6.07	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C156052685	 156052-68-5	Zoxamide (Benzamide, 3,5-dichloro-N-(3-chloro-1-ethyl-1-methyl-2-oxopropyl)-4-methyl-)	Zoxamide		phenyl amide halide ketone	Fungicide	736	97	0.13	5	0.0068	24	19	0.79	3.7	8.1	4.8	0.22	4.8	0.29	2.8	11	4.4	4.4	5.6	0	0.027	0	0	0.084	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0416	0	0	0	0	0	0.0238	0	0	0	0	0	1.06e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00241	0	0	0	0	0	0.00085	0	0	0	0	0	0	1.38337449889126	-0.0346082759169257	3.755	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.084	0.084	0	0	1	0	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	37.7	16	1e+06	1e+06	1e+06	1e+06	1e+06	29.8	1e+06	NA	NA	NA	2.1	-0.128	0.62	0.503	1.09	0.318	161	135	8.62	9.17	14.1	16.2	12	51.4	3.62	NA	NA	NA	100	100	100	100	100	100	100	30	5.05	5.05	77	41.3	1.57	77	18.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.759543720619172	0.512895502828332	-100	-100	-100	-100	-100	0.142823390040063	-100
C1563388	 1563-38-8	2,3-Dihydro-2,2-dimethyl-7-benzofuranol	2,3-Dihydro-2,2-dimethyl-7-benzofuranol		phenol alkoxy	CBI; also breakdown product of carbofuran pesticide	125	4	0.032	4	0.032	5	0	0	4.69	6.5	5.9	0.7	3	0.29	-0.45	12	1.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.352	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.352	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19.2756448009577	9.17838125043569	2.282	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	2.95	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.777	0.682	75.8	1.08	2.77	1.16	1.3	0.47	6.32	4.75	3.22	9.66	15.4	3.16	9	NA	NA	NA	100	100	10	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	9.17838125043569	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1563662	 1563-66-2	Carbofuran (7-Benzofuranol, 2,3-dihydro-2,2-dimethyl-, methylcarbamate)	Carbofuran	ACHE	phenol ethoxylate carbamate	Insecticide	632	6	0.0095	6	0.0095	23	0	0	4.06	6.4	5.2	1.3	3	0.29	-0.02	12	2.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.0257699360945	NA	2.284	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.09	0.814	7.93	1.75	0.469	2.55	0.519	0.233	5.36	5	2.07	33.7	3.9	4.74	7.98	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1569013	 1569-01-3	1-Propoxy-2-propanol (Propasol Solvent P) (Propylene glycol propyl ether)	1-Propoxy-2-propanol		alcohol sec ether	Solvent	125	4	0.032	4	0.032	5	0	0	4.23	4.7	4.4	0.13	3	0.29	0.74	5.7	0.45	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.845890088363682	5.28910212477731	0.662	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	58.8	1e+06	1e+06	1e+06	NA	NA	NA	1.23	1.66	1.7	1.03	0.214	1.59	6.17	0.423	17.1	4.55	1.7	35.4	13.7	5.29	8.24	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.28910212477731	-100	-100	-100
C1569024	 1569-02-4	1-Ethoxy-2-propanol	1-Ethoxy-2-propanol		alcohol sec ether	Chemical reactant; antifreeze; solvent	125	1	0.008	1	0.008	5	0	0	4.53	4.5	4.5	0	3	0.29	NA	5.2	0	NA	NA	0	0	0.029	0	0	0	0	0	0	0	0	0.029	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.029	0	0	0	0	0	0	0	0	0.029	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.887782007700533	4.61972222154659	-0.056	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.029	0.029	1	0	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	29.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	55.8	4.17	0.386	4.46	0.687	4.04	0.0269	0.17	0.152	4.12	15.1	1.44	7.92	13.9	3.7	7.34	NA	NA	50	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	4.61972222154659	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1570645	 1570-64-5	4-Chloro-2-methylphenol (4-Chloro-o-cresol)	4-Chloro-2-methylphenol		phenol halide	chemical reactant (herbicides)	125	10	0.08	10	0.08	5	1	0.2	3.95	4.7	4.3	0.056	3	0.29	0.26	5.9	0.77	4.4	4.4	0.00267	0	0	0	0	0.076	0	0	0	0	0	0	0	0	0.000579	0	0	0	0	0	0.0583	0	0	0	0	0	0	0	0	0	0	4e-06	0	0	0	0	0	0	0	0	8.76e-06	0	0	0	0	0	0.00523	0	0	0	0	0	11.7	0	0	0	3.89	17.9235760291244	5.06535100141241	2.621	3	2	-3.67	0	0	-10000	0	0	-10000	0	0	-10000	6	2	0.076	0.07333	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	41.7	48.2	47.3	45.5	1e+06	1e+06	48.7	67.3	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.2	1.95	55.3	34.2	44.5	33.5	0.123	0.0277	71.7	37.3	0.972	3.23	4.75	2.76	10.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.24603122943854	5.03096995227683	5.05895345340683	5.11655432520649	-100	-100	5.08083002440363	4.85876702374212	-100	-100	-100	-100	-100
C15708415	 15708-41-5	Ethylenediaminetetraacetic acid ferric sodium salt (Ferrate(1-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, sodium, (OC-6-21)-(	Ethylenediaminetetraacetic acid ferric sodium salt		amine ter carboxylic acid multi	water-softening agents, catalyst	125	1	0.008	1	0.008	5	0	0	5.77	5.8	5.8	0	3	0.29	NA	9.5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.76230844512649e-13	NA	-3.305	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.53	0.459	4.15	2.65	4.72	2.76	0.521	0.0203	4.29	4.01	1.04	4.33	13.7	2.41	6.66	NA	NA	NA	100	100	100	100	100	100	100	100	182	182	38.3	46	82.8	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C158081993	 158081-99-3	CP-105696	CP-105696	gLTB4	Pharma Class 4.70	Pharmaceutical	632	70	0.11	1	0.0016	23	13	0.57	3.73	7.6	4.8	0.22	4.7	0.29	2.8	10	3.9	3.7	5.1	0	0.0331	0.0921	0	0	0	0	0	0	0	0	0.0921	0	0	0	0	0	0	0	0	0	0	0	0	0.0784	0	0	0.00083	0.0965	0	0	0	0	0	0	0	0	0.0965	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18.6970666976446	1.78722332361135	5.906	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0921	0.0921	1	0	0	0	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	2.76	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.3	1e+06	NA	NA	56	2.14	0.394	8.93	4.51	0.317	2.13	0.169	15.4	7.88	3.27	12.7	6.41	6.82	66	26.3	NA	NA	50	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	2.34725154757256	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.22719509965013	-100
C1582098	 1582-09-8	Trifluralin	Trifluralin	Microtuble	aniline alkylate dinitro fluoro	Herbicide	736	33	0.045	0	0	24	9	0.38	4.19	5.4	4.7	0.2	4.6	0.29	0.71	2.6	1.2	4.5	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0655	0	0	0	0	0	0	0	0	0	0	2.42e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00126	0	0	0	0	0	0	0	0	0	0	0.044575734013434	0.29063671256938	5.272	1	0	-5000	1	1	-3.523	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	24.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	9.89	0.715	8.68	0.284	2.29	0.851	18.2	2.25	38.1	11.7	1.73	31.2	37.4	13.7	13.9	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.29063671256938	-100	-100	-100	-100	-100	-100
C159138815	 159138-81-5	A000254381B; HOE642	Cariporide mesylate	Ion channel Na	phenyl sulfite amide amine	Pharmaceutical	632	11	0.017	11	0.017	23	0	0	4.15	7.8	5.1	0.65	3	0.29	1.6	16	3.6	NA	NA	0	0	0	0	0	0.00241	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.118	0	0	0	0	0	0	0	0	0	0.00241	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.118	0	0	0	0	0	0	0	0	0	1.7854362062717	5.03968958747745	0.862	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00241	0.00241	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	58.2	50.5	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.79	1.34	16.7	2.67	4.36	1.08	3.18	0.994	53.1	42.6	2.45	32.7	18.8	2.66	10.5	NA	NA	NA	100	100	100	100	100	100	100	100	149	149	57.1	68.5	74.5	57.1	68.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.98036042388366	5.09901875107123	-100	-100	-100	-100	-100
C1596845	 1596-84-5	Daminozide (Alar) (Succinic acid 2,2-dimethylhydrazine) (Butanedioic acid mono(2,2-dimethylhydrazide))	Daminozide	ACHE	carbamate carboxylic acid amine	Herbicide (Plant growth regulator)	736	11	0.015	11	0.015	24	0	0	4.4	5.8	4.7	0.3	3	0.29	0.96	9.7	1.4	NA	NA	0.0594	0.00427	0	0.000155	0	0	0	0	0	0	0	0	0	0	0.00813	0.00782	0	0.015	0	0.000189	0	0	0	0.0136	0	0	0.0594	0.00427	0	0.000155	0	0	0	0	0	0	0	0	0	0	0.00813	0.00782	0	0.015	0	0.000189	0	0	0	0.0136	0	0	10.8	0	0	0	3.61	7.00694500613415e-06	6.33961449289256	0.156	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	3	0.0594	0	0	1	1	0	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	14.2	13.3	39.7	18.9	1e+06	21.4	1e+06	1e+06	1e+06	30.3	1e+06	1e+06	1e+06	NA	NA	NA	12.5	3.97	30.1	28.9	37.9	31.9	16.3	88.6	7.86	7.73	13	60.1	14.6	0.8	8.34	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	6.84536922949563	6.94258013667757	5.31900101343562	6.420882097582	-100	6.23644722160055	-100	-100	-100	6.273407258564	-100	-100	-100
C15972608	 15972-60-8	Alachlor	Alachlor	Elongase	phenyl acetanilide chloro	Herbicide	737	60	0.081	9	0.012	24	11	0.46	3.72	6.3	4.8	0.55	4.6	0.29	0.32	5.7	2.6	3.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0125	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0148169354298382	0.356213244337612	3.008	2	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41.1	1e+06	NA	NA	NA	1.71	0.0156	2.84	0.86	2.81	0.878	1.89	1.7	8.15	2.48	1.8	2.51	6.06	50.7	9.14	NA	NA	NA	100	100	100	100	100	100	100	100	15.5	15.5	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.356213244337612	-100
C16079882	 16079-88-2	Bromo-3-chloro-5,5-dimethylhydantoin (BCDMH) (1-Bromo-3-chloro-5,5-dimethyl-2,4-imidazolidinedione)	Bromo-3-chloro-5,5-dimethylhydantoin		hydantoin	Germicide; fungicide; disinfectant	127	1	0.0079	1	0.0079	5	0	0	5.04	5	5	0	3	0.29	NA	7	0	NA	NA	0	0	0	0	0	0	0	0.244	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.244	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	20.1	0	8.7566112489813e-10	7.03687548520132	1.226	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.244	0.244	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	9.02	1e+06	1e+06	NA	NA	NA	1.59	5.26	3.25	6.27	4.47	15.8	0.149	0.345	9.71	8.37	0.918	2.79	45.7	6.67	11.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.03687548520132	-100	-100
C1610180	 1610-18-0	Prometon	Prometon		triazine alkoxy amine	Herbicide	736	16	0.022	16	0.022	24	1	0.042	4.4	5.9	4.9	0.53	3	0.29	0.46	9.9	1.5	4.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.0074962864172e-11	NA	3.274	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.53	0.235	4.55	1.34	2.94	0.677	0.435	0.1	16.3	5.44	1.21	19.6	20.8	7.64	8	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C161050584	 161050-58-4	Methoxyfenozide (Benzoic acid, 3-methoxy-2-methyl-.2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide)	Methoxyfenozide	Ecdysone receptor	phenyl-phenyl [amide] alkoxy	Insecticide	736	14	0.019	14	0.019	24	1	0.042	4.27	6.8	5.6	0.9	3	0.29	0.063	13	2.5	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.80572357450674	NA	4.465	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.99	1.34	2.78	4.21	19.3	2.8	0.464	0.511	14.9	10.4	1.54	3.59	7.41	8.42	10.4	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C161326347	 161326-34-7	Fenamidone (4H-Imidazol-4-one, 3,5-dihydro-5-methyl-2-(methylthio)-5-phenyl-3-(phenylamino)-, (5S)-)	Fenamidone	Mitochondria	imidazole	Fungicide	736	46	0.062	3	0.0041	24	8	0.33	3.83	6.1	4.9	0.34	4.8	0.29	0.43	4.4	2.3	4.3	5.2	0.0108	0	0	0	0	0.00652	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00813	0	0.00423	0	0	0.185	0	0	0	0	0	0.00198	0	0	1.21e-06	0	0	0	0	0	0	0	0	0	0	0	0.00813	0	0.00423	0	0	0.0335	0	24.8	0	21.2	12.4	0.167644144102012	-5	3.479	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	4	0.0108	0	0	0	0	1	1	1	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	14.5	9.11	13.9	1e+06	32.2	1e+06	8.47	NA	NA	NA	1.79	0.17	2.65	1.55	6.84	0.721	0.998	1.49	50.6	21	17.3	7.83	57.4	32.9	92	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.249596091223902	-100	1.11016677560766	-100	-1.17251342287687	-100	1.84559370860506
C16219753	 16219-75-3	5-Ethylidene-2-norbornene (Ethylidenenorbornene) (Bicyclo[2.2.1]hept-2-ene, 5-ethylidene-)	5-Ethylidene-2-norbornene		alkene cyclo	Monomer in polymer production	125	7	0.056	7	0.056	5	1	0.2	4.04	5.1	4.6	0.67	3	0.29	0.039	7.2	1.1	4.1	4.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.1297651667392	NA	3.308	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.34	0.545	3.62	1.53	1.6	1.81	0.125	0.258	16.1	4.36	1.76	6.11	5.23	6.7	6.24	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1625918	 1625-91-8	4,4'-Di-tert-butylbiphenyl	4,4'-Di-tert-butylbiphenyl		phenyl-phenyl	chemical intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.1615566470018	NA	7.624	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.21	1.36	3.6	0.908	3.27	1.48	1.33	0.729	5.62	3.03	1.86	5.23	12.6	6.34	6.84	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C162706141	 162706-14-1	UK-156819	UK-156819	TBXAS1	Pharma Class 4.275	Pharmaceutical	632	10	0.016	0	0	23	3	0.13	4.38	5.8	4.9	0.35	5.1	0.29	0.87	2.5	1.4	4.7	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.59835069077731	NA	4.335	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.00789	0.338	2.97	0.0318	1.32	0.5	0.719	0.163	14.3	6.25	0.658	26.8	0.781	5.02	4.43	NA	NA	NA	100	100	100	100	100	100	100	100	66	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1632731	 1632-73-1	Fenchol	Fenchol		alcohol sec alkane cyclo	cosmetic, flavor and fragrance agent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0946	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0946	0	0	0	0	0	0	0	0	0	0	13.874452169349	-5	2.185	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.04	0.0558	1.55	1.31	2.29	0.864	0.302	0.428	23.1	6.5	2.91	9.34	8.32	6.81	5.75	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1634782	 1634-78-2	Malaoxon	Malaoxon	ACHE	thiophosphate carboxylate	Degradate of malathion (CASRN 121-75-5)	736	17	0.023	17	0.023	24	0	0	4.32	6.3	4.8	0.59	3	0.29	1.1	11	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.13e-07	0	0	0	0	0	0	0	0	0	0.010215455230568	-5	0.407	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	42	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.91	1.49	1.3	2.59	0.994	4.04	0.894	0.178	6.34	25.5	2.45	4.99	10.2	6.06	10.8	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C163520330	 163520-33-0	Isoxadifen-ethyl	Isoxadifen-ethyl		phenyl-phenyl [C] amine ether carboxylate	pesticide	127	5	0.039	5	0.039	5	0	0	3.92	4.9	4.5	0.49	3	0.29	-0.2	6.3	0.94	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0832	0	0	0	0	0	0	0	0	0	0	4.14e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0832	0	0	0	0	0	0	0	0	0	0	6.6743563562302	-5	3.734	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.49	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.04	0.438	9.99	2.54	0.779	5.53	0.13	0.621	24.2	2.66	0.92	2.1	5.92	5.15	10.3	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1638228	 1638-22-8	4-Butylphenol	4-Butylphenol		phenol alkyl	unknown	125	18	0.14	18	0.14	5	1	0.2	3.94	5.2	4.6	0.48	3	0.29	-0.088	7.4	1.2	4	4	0.163	0	0	0.0382	0	0.0206	0	0	0	0	0	0	0	0	0.00905	0	0.00726	0	0	0	0.00754	0.00484	0	0	0	0	0.0607	0	0	0.0122	0	0.0206	0	0	0	0	0	0	0	0	0.00905	0	0.00726	0	0	0	0.00754	0.00484	0	0	0	0	28.9	0	0	24	17.6	20.6990996105975	7.20815036199689	2.916	1	1	-2.84	1	1	-2.523	0	0	-10000	0	0	-10000	9	3	0.163	0	0	1	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	15.2	17.3	11.5	14	11.2	14	1e+06	1e+06	4.91	7.73	1e+06	1e+06	7.19	1e+06	1e+06	NA	NA	NA	77.6	41.3	151	191	103	118	21.6	17.1	63.4	61.5	5.99	29.2	60.1	4.98	6.53	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.6	91.9	25	76.6	91.9	-100	-100	-100	6.74433459138762	6.55220622098456	7.15847148525686	6.86642825272193	7.19771525676459	6.86642825272193	-100	-100	8.44606510360705	7.66818264592314	-100	-100	7.37352144860433	-100	-100
C16423680	 16423-68-0	Erythrosine B; Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one,3',6'-dihydroxy-2',4',5',7'-tetraiodo-, disodium salt	FD C Red 3		eosin-like	Dye	125	13	0.1	13	0.1	5	0	0	4.33	6	4.5	0.25	3	0.29	1.2	10	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14.8635327692789	NA	5.217	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.18	1.3	6.44	2.72	4.27	4.75	0.245	0.0475	6.49	0.596	1.37	1.09	5.5	10.5	30	NA	NA	NA	100	100	100	100	100	100	100	100	120	120	46	55.2	36	46	55.2	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1646759	 1646-75-9	Aldicarb oxime (Propanal, 2-methyl-2-(methylthio)-, oxime)	Aldicarb oxime	ACHE	oxime	Degradate of Aldicarb (CASRN 116-06-3)	632	7	0.011	7	0.011	23	1	0.043	3.99	6.7	5.5	0.64	3	0.29	-0.26	13	2.7	5.4	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.152	0	0	0	0	0	0	0	0	1.23e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.152	0	0	0	0	0	0	0	0.000933326946391273	6.11111708317362	0.559	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	33.8	1e+06	1e+06	1e+06	NA	NA	NA	0.208	0.267	19.3	0.203	2.85	0.626	1.85e-17	0.16	8.41	4.74	3.76	44.5	9.75	6.16	4.98	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.11111708317362	-100	-100	-100
C1646873	 1646-87-3	Aldicarb sulfoxide	Aldicarb sulfoxide	ACHE	carbamate benzimidazole precursor	Degradate of Aldicarb (CASRN 116-06-3)	125	7	0.056	7	0.056	5	1	0.2	3.85	5.5	4.1	0.3	3	0.29	1.7	8.7	1.7	4.1	4.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0757	0	0	0	0	0	0	0	0	0	1.4e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00995	0	0	0	0	0	0	0	0	0	1.79364908778915e-14	4.70546151304415	-0.392	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	71.7	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.39	0.0861	1.5	0.935	3.01	12.5	0.41	0.238	6.7	33.2	3.46	3.4	11.6	2.59	5.73	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.4	91.6	100	76.4	91.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.70546151304415	-100	-100	-100	-100	-100
C1646884	 1646-88-4	Aldoxycarb (Aldicarb sulfone)	Aldoxycarb	ACHE	carbamate sulfite	Insecticide	125	1	0.008	1	0.008	5	0	0	6.06	6.1	6.1	0	3	0.29	NA	10	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.09549116763616e-14	NA	-0.565	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.702	0.292	3.22	0.296	8.55	2.19	0.269	0.306	1.43	2.82	0.399	7.48	3.22	3.34	4.09	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.6	91.9	100	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C165252700	 165252-70-0	Dinotefuran	Dinotefuran	CHRNAx [ CHRNA2 CHRNA7 ]	furan nitro amine nitrate	Insecticide	127	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.83296400992734e-08	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.69	0.339	2.93	3.04	1.52	0.764	1.56	0.217	2.9	2.49	1.63	3.23	21.1	4.61	9.76	NA	NA	NA	100	100	100	100	100	100	100	100	191	191	73.2	87.9	90.9	73.2	87.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C16587716	 16587-71-6	4-(tert-Pentyl)-cyclohexanone	4-(tert-Pentyl)-cyclohexanone		ketone cycloalkyl	Fragrance ingredient	125	8	0.064	8	0.064	5	0	0	4.16	6.1	4.9	0.77	3	0.29	0.26	10	1.9	NA	NA	0.0443	0	0.0445	0	0	0	0	0	0	0	0.0694	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0443	0	0.0445	0	0	0	0	0	0	0	0.0694	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.67780946887776	7.54071277206997	2.458	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.0445	0.000199999999999999	1	0	0	1	0	0	0	13 Weak active or BAI other	0	0	3.92	0.889	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.1	15.5	1e+06	1e+06	1e+06	1e+06	1e+06	96.1	100	NA	4.67	0.319	12.8	2.25	10.1	3.71	16.1	0.666	68.4	36.4	1.07	18.8	18.8	10.2	15.9	50	50	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	7.6211856443394	9.82401422290694	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.73102730397668	6.98662391705687	-100	-100	-100	-100	-100
C166412788	 166412-78-8	1,2-cyclohexane dicarboxylic acid diisononyl ester	Diisononyl cyclohexane-1,2-dicarboxylate		phthalate	Plastics	632	2	0.0032	2	0.0032	23	1	0.043	5.65	5.8	5.7	0.11	3	0.29	1.8e-14	9.6	0.15	5.5	5.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.93744546024974	NA	7.416	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.74	0.82	1.27	0.419	2.02	0.716	3.08	0.691	10.6	3.73	2.78	7.75	8.65	10.1	1.9	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C16672870	 16672-87-0	Ethephon (Chloroethyl)phosphonic acid)	Ethephon		phosphoric acid alkyl halide	Herbicide (Plant Growth Regulator)	736	7	0.0095	7	0.0095	24	0	0	4.77	6.2	5.6	0.79	3	0.29	-0.12	11	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0428332222976996	NA	0.405	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.43	1.56	9.24	0.33	3.62	0.922	1.28	0.182	6.08	8.47	0.584	13.2	29.9	1.52	10.2	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.4	91.7	100	76.4	91.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1671756	 1671-75-6	Heptanophenone	Heptanophenone		phenyl ketone	chemical intermediate	125	7	0.056	7	0.056	5	1	0.2	4.06	5.2	4.3	0.13	3	0.29	1.7	7.6	1.2	4.1	4.1	0.00254	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.108	0	0	0.00321	0	0	0	0	0	0	0	0	2.8e-08	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0203	0	0	0.00363	0	0	0	0	0	0	0	12.4536971965269	5.69596309022819	3.387	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00254	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40.7	1e+06	1e+06	42.1	1e+06	1e+06	1e+06	NA	NA	NA	1.78	0.357	3.37	1.12	1.61	0.676	0.537	0.208	38.8	18.3	3.1	51.6	8.91	6.52	3.33	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.6068158245869	-100	-100	5.78511035586948	-100	-100	-100
C1675543	 1675-54-3	Bisphenol A diglycidyl ether (Oxirane, 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bis-)	Bisphenol A diglycidyl ether		phenyl-phenyl [C] alkoxy epoxide	Chemical reactant (epoxy resins)	125	19	0.15	1	0.008	5	2	0.4	4.16	6.4	4.5	0.17	4.6	0.29	2.3	6.2	2.3	4.3	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18.3485899187449	3.06808654282426	3.121	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	0	0	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.39	54	1e+06	NA	NA	NA	4.41	0.496	14.1	1.8	18.5	4.96	0.917	2.97	3.59	2.46	5.14	21.4	31.1	66.8	6.04	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	76.7	92	25	77.5	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.21041951016069	-0.0742464245121599	-100
C16752775	 16752-77-5	Methomyl (lannate)	Methomyl	ACHE	carbamate sulfide	Insecticide	736	7	0.0095	7	0.0095	24	1	0.042	4.25	6.2	4.9	0.64	3	0.29	0.53	11	1.9	4.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	0.96	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.08	0.0154	0.72	1.28	1.41	1.51	0.922	0.422	8.79	9.01	1.26	2.88	10.4	4.23	16.5	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1689845	 1689-84-5	Bromoxynil (3,5-dibromo-4-hydroxybenzonitrile)	Bromoxynil		phenol halide nitrile	Herbicide	736	41	0.056	6	0.0082	24	9	0.38	4.17	6.4	4.6	0.36	4.7	0.29	1.4	5.7	2.2	4.4	5.3	0	0	0	0	0	0.000371	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.174	0	0	0	0	0	0	0	0	0	4.69e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0209	0	0	0	0	0	0	0	0	0	17.6630696121545	-5	3.28	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.000371	0.000371	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	36.9	7.62	1e+06	1e+06	1e+06	52.9	67.7	NA	NA	NA	1.93	0.25	0.204	2.14	2.29	1.99	1.49	0.974	24.5	24.1	9.66	15.3	27.6	36.6	54.6	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	61.3	32.9	64	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.00455038891082005	-100	-100	-100	-100	-0.4627159175137	-0.82895020427751
C16893859	 16893-85-9	Sodium hexafluorosilicate	Sodium hexafluorosilicate		inorganic	Chemical additive; insecticide	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.12248533163014e-05	NA	2.158	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.64	1.28	3.11	1.83	2.71	0.858	1.38	0.293	6.29	2.43	2.32	1.16	17.4	13.8	6.66	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C169590425	 169590-42-5	Celecoxib	Celecoxib	PTGS2	Pharam Class 4.320	Pharmaceutical	632	82	0.13	3	0.0047	23	17	0.74	3.75	6.9	4.6	0.09	4.6	0.29	2.4	8.1	3.2	4.1	4.8	0.0876	0	0	0.0813	0	0	0	0	0	0	0	0	0	0	0.00741	0	0.00438	0.00396	0	0	0	0	0	0.0339	0	0	0.00714	0	0	0.0069	0	0	1.04e-06	0	0	0	0	0	0	0	0.00741	0	0.00438	0.000404	0	0	0	0	0	0.0936	0	0	21.6	0	0	0	7.19	0.38111818994848	-5	3.35	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	4	0.0876	0	0	1	0	1	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	3.93	13.4	9.64	12.5	1e+06	1e+06	1.6	1e+06	21.3	6.25	1e+06	43.9	1e+06	NA	NA	NA	8.03	11.6	25.1	91.8	52.1	64	13	12.2	20.4	3.22	20	61.9	15.3	52.1	10.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	25	76.4	46	-100	-100	-100	-100	-100	3.4526974496187	1.631619945083	2.12056054175374	1.73484085763945	-100	-100	-100	-100	1.49681413765263	3.31716465722787	-100	0.423114445814475	-100
C1698608	 1698-60-8	Chloridazon (Pyrazon)	Chloridazon		phenyl-diazine halide amine one	Herbicide	736	9	0.012	9	0.012	24	1	0.042	4.25	5.8	4.6	0.49	3	0.29	0.35	9.5	1.5	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0828726219074826	NA	1.835	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.32	1.32	2.53	2.12	0.454	0.649	0.359	0.149	6.53	15.2	0.755	10	12.6	2.33	5.27	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	91.9	100	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1702176	 1702-17-6	Clopyralid (2-Pyridinecarboxylic acid, 3,6-dichloro-)	Clopyralid		pyridine carboxylic acid halide	Herbicide	736	13	0.018	13	0.018	24	0	0	4.31	6	5.3	0.75	3	0.29	-0.13	10	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.111	0	0	0	0	0	0	0	0	1.62e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.111	0	0	0	0	0	0	0	0.852152143656975	5.79218006563187	1.937	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41.9	1e+06	1e+06	1e+06	NA	NA	NA	3.19	0.245	3.17	1.04	1.27	2.5	1.09	0.226	8.73	13.5	0.466	36.3	11.8	8.16	10.8	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	91.9	100	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.79218006563187	-100	-100	-100
C171866312	 171866-31-2	CP-283097	CP-283097	GRIN2B	Pharma Class 3.292	Pharmaceutical	632	23	0.036	23	0.036	23	0	0	4.28	6.3	4.8	0.63	3	0.29	0.87	11	2.1	NA	NA	0.0181	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0198	0	0	0.167	0	0	0.0181	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0198	0	0	0.167	0	0	0	0	0	0	0	13.4355728618947	9.81953887211494	2.481	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0181	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	9.06	1e+06	1e+06	0.736	1e+06	1e+06	1e+06	NA	NA	NA	2.44	0.715	5.19	5.62	1.75	2.42	0.296	0.443	28.6	10.3	0.981	49.1	8.75	5.49	2.06	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	50	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.84627859297368	-100	-100	11.7927991512562	-100	-100	-100
C1724396	 1724-39-6	Cyclododecanol	Cyclododecanol		alcohol sec alkane cyclo	chemical intermediate	125	8	0.064	8	0.064	5	0	0	4.19	5	4.6	0.39	3	0.29	-0.067	7	0.85	NA	NA	0.0496	0	0	0.000373	0	0	0	0	0	0	0	0	0	0	0.00755	0	0.0472	0	0	0	0.0536	0	0	0	0	0	0.0496	0	0	0.000373	0	1.11e-06	0	0	0	0	0	0	0	0	0.00755	0	0.0472	0	0	0	0.0536	0	0	0	0	0	0	0	0	0	0	7.20217327395972	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.0496	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	25.9	1e+06	22	1e+06	1e+06	1e+06	10	23.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.632	1.4	45.7	12.4	90	24.8	0.0555	0.185	63.5	25.8	0.312	3.62	1.75	4.66	10	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.95310135573579	-100	6.19539475596699	-100	-100	-100	7.46349615237603	-100	-100	-100	-100	-100	-100
C173584446	 173584-44-6	Indoxacarb (DPX-MP062)	Indoxacarb	Ion channel Na	Pharma Class 4.43	Insecticide	737	43	0.058	2	0.0027	24	9	0.38	4.36	7.1	5.2	0.33	5.1	0.29	1	6.5	2.7	4.9	5.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0856	0	0.00016	0	0	0	0	0	0	0	0	8.77e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.78e-06	0	0	0	0	0	0	0	0	0	0	2.20766188099	-0.522579108988664	5.311	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	1	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.74	1e+06	38.2	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.5	0.739	4.03	4.22	4.05	2.16	1.61	0.958	23.6	10.9	24.5	3.31	8.58	32	22.7	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	61.5	73.8	16	61.5	73.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.359818098650112	-100	-1.40497631662744	-100	-100	-100	-100
C17372871	 17372-87-1	Eosin	Eosin		eosin-like	Dye	125	14	0.11	14	0.11	5	0	0	4.06	6.3	4.6	0.51	3	0.29	1.6	11	2.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.227	0	0	0	0	0	0	0	0	0	1.85e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.227	0	0	0	0	0	0	14.5859592600293	5.70919903510429	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	1	0	0	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	43.8	1e+06	68.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.7	1e+06	NA	NA	NA	752	4.38	1770	3.54	1.51	1.12	0.137	0.0486	16.6	2.92	0.929	8.97	0.83	45.6	21.7	NA	NA	NA	100	100	100	100	100	100	100	100	193	193	38.3	46	96.5	38.3	46	-100	-100	-100	5.1730870591787	-100	4.50266997773038	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.45184006840378	-100
C1742149	 1742-14-9	Benzene, 1,1'-ethylidenebis[3,4-dimethyl-	1,1-Bis(3,4-dimethylphenyl)ethane		phenyl-phenyl [C]	unknown	125	9	0.072	9	0.072	5	1	0.2	4.21	5.3	4.3	0.051	3	0.29	1.2	7.9	1.1	4.3	4.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.4890381864146	NA	6.732	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.84	1.71	12.6	9.29	4.66	4.54	0.403	0.229	15.5	15.1	1.37	9.33	9.62	3.01	9.14	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C17465860	 17465-86-0	gamma-Cyclodextrin	gamma-Cyclodextrin		sugar alcohol	Carrier (food, drugs)	125	1	0.008	1	0.008	5	0	0	5.57	5.6	5.6	0	3	0.29	NA	8.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.47307815520873	NA	-15.115	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.294	0.769	3.81	0.857	0.286	2.41	0.224	0.204	2.84	6.78	0.858	8.19	17.2	11.5	4.68	NA	NA	NA	100	100	100	100	100	100	100	100	79	79	27.4	32.9	14.1	27.4	32.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C175013180	 175013-18-0	Pyraclostrobin (Carbamic acid, [2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]methoxy-, methyl ester)	Pyraclostrobin	Mitochondria	strobin	Fungicide	736	87	0.12	17	0.023	24	14	0.58	3.75	7.2	5.5	0.94	5.2	0.29	0.19	6.9	3.4	4.8	6.2	0.00377	0	0	0	0	0	0	0	0.195	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0222	0	0	0.105	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0222	0	0	0.145	0	31.7	0	27.6	15.8	0.385157481762233	2.69105684043288	4.572	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.195	0.19123	0	0	0	0	1	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.288	1e+06	1.92	36.7	0.807	NA	NA	NA	1.56	-0.258	-0.562	-0.118	1.5	-0.849	1.08	1.79	13	9.64	17.1	1.44	72	72.9	115	NA	NA	NA	100	100	100	100	100	100	100	100	12	12	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.83570648507301	-100	1.98370286827757	-1.3611739424275	4.30599195080843
C1760243	 1760-24-3	N-[3-(Trimethoxysilyl)propyl]ethane-1,2-diamine	N-[3-(Trimethoxysilyl)propyl]ethane-1,2-diamine		silicate amine pri	Coupling agent in synthesis	125	2	0.016	2	0.016	5	0	0	4.36	4.7	4.5	0.25	3	0.29	0	5.8	0.33	NA	NA	0	0	0	0	0	0	0	0.0633	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0633	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.8	0	1.01211963340778e-09	5.82527785084314	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0633	0.0633	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20.4	1e+06	1e+06	NA	NA	NA	1.46	0.229	2.54	0.274	2.98	0.669	0.15	0.178	7.63	3.43	2.84	12.8	32.9	6.38	7.05	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.82527785084314	-100	-100
C1762954	 1762-95-4	Thiocyanic acid, ammonium salt	Thiocyanic acid, ammonium salt		thiocyanate	Agent in chemical synthesis	125	5	0.04	5	0.04	5	0	0	4.49	6.4	5	0.76	3	0.29	0.29	12	1.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.207	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.207	0	0	0	0	0	0	0	0	0	0	0	0	0	4.05857465194713e-11	7.36596713053075	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.12	0.394	1.23	0.189	1.32	41.5	0.385	0.19	7.42	4.47	1.67	4.32	18	4.07	8.03	NA	NA	NA	100	100	100	100	100	100	100	100	155	155	59.4	71.3	60.2	59.4	71.3	-100	-100	-100	-100	-100	-100	-100	-100	7.36596713053075	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1763231	 1763-23-1	Perfluorooctane sulfonic acid	Perfluorooctane sulfonic acid		perfluoro sulfuric acid	Fluorosurfactant	764	134	0.18	9	0.012	26	8	0.31	3.78	7.6	4.7	0.3	4.6	0.29	2.1	10	3.8	4.2	4.8	0	0	0	0	0	0.0969	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00129	0.00886	0	0	0.0642	0	0	0	0	0	0	0.00232	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00303	0	0	0.000251	0	0	0	0	0	0	2.66606426509138	-0.0238981399288397	4.372	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0969	0.0969	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.5	33.1	1e+06	1e+06	1e+06	41.9	1e+06	NA	NA	NA	3.15	1.61	20.6	9.14	4.82	4.42	0.4	0.466	42.6	35.8	1.42	8.05	19.3	51.6	3.52	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.35464547176625	0.02191206979712	-100	-100	-100	0.261038982182611	-100
C17696627	 17696-62-7	Phenylparaben	Phenylparaben		paraben	Microbicide	125	20	0.16	20	0.16	5	0	0	3.87	6.8	5	0.63	3	0.29	0.84	13	3	NA	NA	0.249	0.0199	0.062	0	0	0	0	0	0	0	0	0.0669	0	0	0.00121	0	0	0	0	0	0	0	0	0	0	0	0.249	0.0199	0.062	0	0	0	0	0	0	0	0	0.0669	0	0	0.00121	0	2.69e-06	0	0	0	0	0	0	0	0	0	39.6	0	17.1	0	18.9	16.255584558967	7.82867351257499	2.041	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	15	6	0.249	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	1e+06	0.843	0.146	16.3	13.1	2.91	8.19	2.49	4.8	6.65	14.5	32.4	21.9	47.2	32.3	6.25	1e+06	1e+06	NA	78.5	80.7	175	147	182	215	163	159	90.5	84	47.2	39.4	44.3	113	105	1.3	2.22	NA	50	50	100	100	100	100	30	100	100	30	200	200	76.7	92.5	25	76.7	92	-100	9.90289335859004	12.5059956637962	6.64060353211566	6.96507505558314	9.19864963683029	7.66240622383344	9.43006043864978	8.45564437031617	7.97165156381901	6.81433040745725	5.92527651779666	6.58212458038782	5.61534791431692	6.17851002582583	7.58153339930671	-100	-100
C177785476	 177785-47-6	(2S,3S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid	PharmaGSID_47261	HIV nucleocapsid protein	Pharma Class 4.275	Pharmaceutical	632	11	0.017	11	0.017	23	1	0.043	3.97	5.9	4.6	0.44	3	0.29	0.65	9.8	1.9	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.47259422632314	NA	2.644	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.72	0.436	3.17	1.12	1.3	0.889	0.802	0.0643	6.44	4.79	1.95	3.36	6.65	2.98	6.07	NA	NA	NA	100	100	100	100	100	100	100	100	22	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C17796826	 17796-82-6	N-(Cyclohexylthio)phthalimide (1H-Isoindole-1,3(2H)-dione, 2-(cyclohexylthio)- )	N-(Cyclohexylthio)phthalimide		phthalimide	chemical additive; zebra fish-icide	125	19	0.15	0	0	5	4	0.8	4.01	4.8	4.3	0.23	4.3	0.29	0.51	1.9	0.79	4.1	4.5	0	0	0	0	0	0.0279	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00471	0.0232	0	0	0	0	0	0	0	0	0	6.48e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000874	0	0	0	0	0	10.7	0	0	0	3.55	1.23322817879561	-5	2.874	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0279	0.0279	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47.2	67.7	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.786	1.5	0.748	0.283	0.667	0.743	24	0.0973	49.4	21.2	3.87	5.57	4.37	29.7	36.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.809537884402861	-100	-100	-100	-100	-100	-100
C17804352	 17804-35-2	Benomyl  (Methyl 1-(butylcarbamoyl)-2-benzimidazolecarbamate)	Benomyl	Tubulin	benzimidazolyl carbamate	Fungicide	736	14	0.019	0	0	24	11	0.46	4.37	5.3	4.8	0.44	4.9	0.29	-0.023	1.3	0.91	4.6	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.157	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.1007916789079e-07	-0.36500071380439	1.898	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	33.7	1e+06	1e+06	1e+06	NA	NA	NA	0.661	0.315	0.658	-0.991	1.93	0.749	0.788	0.0704	7.48	11	5.55	65.1	24.7	22	7.13	NA	NA	NA	100	100	100	100	100	100	100	100	13.8	13.8	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.36500071380439	-100	-100	-100
C17924924	 17924-92-4	Zearalenone  (mycotoxin)	Zearalenone	Micotoxin	carboxylic acid ketone	Mycotoxin	125	36	0.29	20	0.16	5	2	0.4	4.24	9.3	6	1.5	4.6	0.29	0.67	16	5.1	4.4	4.9	0.949	0	0.00955	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.648	0	0.00955	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	66.2	0	0	56	40.7	17.1230471116996	8.57145662125882	NA	22	22	1.914	5	5	110	0	0	-10000	1	1	-0.7	17	7	0.949	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	0.0104	0.00302	1e+06	0.794	1.03	0.179	0.523	0.229	0.1	0.207	0.28	0.012	0.012	0.128	0.000464	0.00114	8.23	24.8	99.5	103	NA	135	148	148	159	85.4	84.5	106	99.3	111	101	78.6	84.3	188	47.3	73.9	19.8	19.8	NA	100	100	30	100	30	100	100	30	8.78	8.78	30.2	16.2	3.89	30.2	81.1	10.801175810868	12.6370012370915	-100	5.49999906235237	5.1136512519655	7.71165819514995	6.11983765958597	7.3459385476534	8.57603660658894	7.49589157447502	7.04742630163868	11.1320607880734	12.1033569777746	8.7627915599798	17.1063002621232	14.7362917157571	2.58149218017953	0.943852830142926
C179465715	 179465-71-5	CJ-013790	CJ-013790	ALOX5	Pharma Class 4.43	Pharmaceutical	632	39	0.062	6	0.0095	23	9	0.39	3.8	6.4	4.8	0.38	4.6	0.29	0.85	6.1	2.6	4	4.8	0.000491	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.197	0	0	0	0	0	0	0	0	0	0	5.61e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0365	0	0	0	0	0	0	0	0	0	0	4.20440397612698	0.647117211703786	2.549	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.000491	0	0	1	0	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40.3	1e+06	1e+06	1e+06	6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.31	0.929	8.01	13.7	29.4	6.23	0.0714	0.365	45.7	6.25	9.77	31.4	7.72	13.7	47.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-0.321836495180298	-100	-100	-100	1.61607091858787	-100	-100	-100	-100	-100	-100
C180084019	 180084-01-9	SB236057A	SB236057A	HTR1B	Pharma Class 4.86	Pharmaceutical	633	142	0.22	8	0.013	23	20	0.87	3.7	6.2	4.8	0.24	4.8	0.29	0.87	4.8	2.5	4.2	5.3	0	0.0017	0	0	0.109	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0079	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	49.9	0	0	25	3.37992135640663	0.577093319735802	4.89	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.109	0.109	0	0	1	0	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.88	6.88	1e+06	1e+06	1e+06	1e+06	1e+06	41	48.6	NA	NA	NA	0.402	-0.111	4.12	-1.77	0.735	-0.408	51	26.1	16.6	1.67	1.58	0.629	1.08	120	93.1	NA	NA	NA	100	100	100	100	100	100	100	100	187	187	71.7	38.5	3.65	71.7	86	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.68858654260342	1.68858654260342	-100	-100	-100	-100	-100	-0.40816761952603	-0.6606321867376
C1806264	 1806-26-4	4-Octylphenol	4-Octylphenol		phenol alkyl	Plastics	632	107	0.17	4	0.0063	23	16	0.7	3.73	6.7	4.6	0.087	4.6	0.29	2.6	7.3	3	3.9	5	0.273	0	0	0.00544	0	0.0237	0	0	0	0	0	0	0	0	0.000264	0	0.000233	0.000783	0	0	0.0526	0	0	0.000606	0	0	0.0372	0	2.53e-05	0	0	0.0252	0	0	0	0	0	2.53e-05	0	0	0.000264	0	0.000233	0.000783	0	0	0.0526	0	0	0.000606	0	0	40.1	0	0	0	13.4	20.6649371997599	2.21509927447975	4.226	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	10	4	0.273	0	1	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	14.3	12.5	14.3	10.2	12.2	8.21	6.84	1e+06	1e+06	2.78	2.71	1e+06	11.2	1e+06	1e+06	1e+06	NA	NA	88.6	54.6	52.4	107	119	62.9	49.5	4.9	5.65	81.1	40.3	0.627	62.1	35	10.8	1.21	NA	NA	50.2	30	100	100	100	30	100	100	100	201	201	77.1	92.5	6.28	77.1	92.5	-100	-100	0.363175407099907	1.69803843571016	1.49830899599916	1.99992574152947	1.73410424757848	2.32214346724905	2.59318636805254	-100	-100	3.10942341282912	4.41836073031598	-100	2.41432593843364	-100	-100	-100
C181274157	 181274-15-7	Propoxycarbazone-sodium	Propoxycarbazone-sodium		benzoylpyrazole oxazole	Herbicide	736	12	0.016	12	0.016	24	1	0.042	4.24	6.3	5.6	0.34	3	0.29	-0.88	11	2.1	5.9	5.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.2512705744278	NA	1.294	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.754	0.199	4.47	0.455	3.01	0.749	0.766	0.0662	6.59	3.6	0.571	12.2	29.3	3.95	12.4	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.4	91.7	100	76.4	91.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C181274179	 181274-17-9	Flucarbazone-sodium (1H-1,2,4-Triazole-1-carboxamide,4,5-dihydro-3-meth oxy-4-methyl-5-oxo-N-[[2-(trifluoromethoxy)phenyl] sulfonyl]-,sodium salt)	Flucarbazone-sodium	ALS	metsulfuron-like	Herbicide	143	7	0.049	7	0.049	5	0	0	4.66	5.3	4.8	0.15	3	0.29	0.72	8	0.68	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.54156385083516	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.89	0.871	0.252	1.27	6.13	1.03	0.581	0.132	7.03	5.01	0.813	2.03	11.3	4.29	4.47	NA	NA	NA	100	100	100	100	100	100	100	100	62.3	187	71.1	85.3	86.7	71.1	85.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C181640095	 181640-09-5	SR144190A	SR144190A	TACR1	Pharma Class 4.58	Pharmaceutical	632	33	0.052	17	0.027	23	3	0.13	3.74	8.1	5.3	0.71	4.4	0.29	1.1	13	4.4	3.8	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.39992080758582	NA	6.371	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.73	0.0136	4.9	1.74	2.96	0.618	0.743	0.435	12.4	10.9	0.727	7.15	9.36	5.29	4.19	NA	NA	NA	100	100	100	100	100	100	100	100	20.7	188	72.1	86.5	23.5	72.1	86.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C18172673	 18172-67-3	(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane	(-)-beta-Pinene		alkene cyclo	flavor and fragrance agent	125	3	0.024	3	0.024	5	1	0.2	4.59	4.8	4.7	0.1	3	0.29	0.42	6.2	0.22	4.6	4.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.4191160195808	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.01	3.79	3.36	2.21	1.47	2.66	1.76	0.685	5.08	1.94	0.618	6.77	8.27	3.67	13	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1825214	 1825-21-4	Pentachloroanisole	Pentachloroanisole		phenol ethoxylate halide	metabolite of the wood preservative/slimicide pentachlorophenol	125	13	0.1	13	0.1	5	0	0	4.31	5.1	4.6	0.2	3	0.29	0.6	7.3	0.81	NA	NA	0.0187	0	0	0.019	0	0	0	0	0	0	0	0	0	0	0.118	0	0.00112	0	0	0	0.0215	0	0	0	0	0	0.0187	0	0	0.019	0	1.44e-07	0	0	0	0	0	0	0	0	0.118	0	0.00112	0	0	0	0.0215	0	0	0	0	0	21.1	0	0	0	7.03	11.2318161096706	5.74809493461621	5.189	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	2	0.019	0.000299999999999998	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	33.9	1e+06	31.2	48.9	33.7	1e+06	1e+06	1e+06	14.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	28.8	24.1	63.6	61.5	44.8	7.7	0.391	0.307	27.7	14.7	0.443	6.73	15	1.63	4.85	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	5.55347878066931	-100	5.67669901565929	5.00956390953288	5.56226363615127	-100	-100	-100	6.93846933106828	-100	-100	-100	-100	-100	-100
C1836755	 1836-75-5	Nitrofen	Nitrofen		phenyl-phenyl [O] nitrate halide	Herbicide	632	40	0.063	0	0	23	7	0.3	3.99	5	4.6	0.23	4.7	0.29	-0.56	1.2	1	4.5	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0508	0	0	0	0	0	0	0	0	0	0	8.84e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000846	0	0	0	0	0	0	0	0	0	0	3.2731164324796	0.647276851107362	4.282	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	19.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.541	0.369	3.86	2.31	5.2	3.71	0.851	0.403	24.5	16	0.718	6.61	10.7	5.66	6.24	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	2.47	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.647276851107362	-100	-100	-100	-100	-100	-100
C1843056	 1843-05-6	2-Hydroxy-4-octyloxybenzophenone (Methanone, [2-hydroxy-4-(octyloxy)phenyl]phenyl-)	Octabenzone		phenol-phenyl [CO] alkoxy	Sunscreen; UV stabilizer	632	14	0.022	0	0	23	7	0.3	3.77	5.4	4.6	0.36	4.8	0.29	-0.093	1.8	1.6	4.5	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0077	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	17.2738791139241	-5	5.75	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	37.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.1	0.309	0.00739	1.05	1.72	0.564	5.45	0.877	18.6	7.63	3.14	6.68	9.76	9.59	22.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C184653847	 184653-84-7	Carabersat	Carabersat		Pharma Class 4.306	Pharmaceutical	632	4	0.0063	4	0.0063	23	1	0.043	4.51	5.6	4.7	0.24	3	0.29	0.9	8.9	1.1	5.3	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.105	0	0	0	0	0	0	0	0	0	0	5.06e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.105	0	0	0	0	0	0	0	0	0	0	9.18116740076582	-5	2.921	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	16.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.44	0.761	1.46	5.09	12.3	1.55	1.81	0.975	21.7	1.67	1.31	11	6.06	5.58	9.13	NA	NA	NA	100	100	100	100	100	100	100	100	195	195	72.9	87.5	97.5	72.9	87.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1861321	 1861-32-1	Chlorthal-dimethyl (Dacthal) (DCPA)	Chlorthal-dimethyl		phthalate tere	Herbicide	632	14	0.022	0	0	23	3	0.13	4.04	5.1	4.6	0.35	4.6	0.29	-0.21	1.7	1.1	4.5	4.7	0	0	0	0.00171	0	0	0	0	0	0	0	0	0	0	0.11	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00169	0	0	0	0	0	0	0	0	0	0	0	19.1	0	0	0	6.37	9.64221952006667	-0.047396091544876	3.053	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00171	0.00171	0	1	0	0	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	36.1	41	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	11.8	3.64	28.9	25.5	22.1	18.6	2.15	0.367	17.9	18	0.957	1.41	8.55	1.67	1.38	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	0.047085566224244	-0.141877749313996	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1861401	 1861-40-1	Benfluralin (Benefin)	Benfluralin		aniline alkylate dinitro fluoro	Herbicide	736	36	0.049	0	0	24	8	0.33	3.75	5.4	4.6	0.23	4.8	0.29	-0.49	2	1.6	4.5	5.7	0.0274	0	0	0	0.0683	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0394	0	0.00184	0	0	0	0	0	0.00052	0	0	0	5.14e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0628	0	0.00184	0	0	0	0	0	0	0	0	0	0	0.0385537730758557	-5	5.285	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.0683	0.0409	0	1	1	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	36.1	1e+06	1e+06	1e+06	9	14	26.9	15.7	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	9.36	0.419	26.4	2.08	3.88	3.35	70	45.9	48.5	19.3	0.538	1.78	21.2	22.5	30	NA	NA	NA	100	100	100	100	100	100	30	30	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-0.703582136636572	-100	-100	-100	1.35867899003643	0.7027180719262	-0.18562297561926	-100	-100	-100	-100	-100	-100
C186392654	 186392-65-4	Ingliforib	CP-368296	PYGM	Pharma Class 4.334	Pharmaceutical	632	29	0.046	1	0.0016	23	2	0.087	3.74	6.7	4.6	0.49	4.7	0.29	1.4	6.9	2.9	4.6	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.621147694069519	-0.0994052851707701	2.061	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.9	1e+06	NA	NA	NA	1.13	0.884	4.34	0.841	1.11	0.116	0.469	1.31	4.94	3.27	1.88	2.36	5.66	53.5	18.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	66	76.7	92	15.6	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.0994052851707701	-100
C1873887	 1873-88-7	Trisiloxane, 1,1,1,3,5,5,5-heptamethyl-	1,1,1,3,5,5,5-Heptamethyltrisiloxane		silicate	Surfactant; agricultural use	125	6	0.048	6	0.048	5	0	0	4.07	4.9	4.5	0.53	3	0.29	0.039	6.5	0.83	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00574	0	0	0	0	0	0	0	0	0	0	1.78e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00574	0	0	0	0	0	0	0	0	0	0	0.000573208450820153	5.37474115697297	4.009	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.57	0.57	2.31	2.75	1.26	1.14	4.85	0.336	24.7	12.2	2.38	4.42	16.2	4.34	8.71	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.37474115697297	-100	-100	-100	-100	-100	-100
C188425856	 188425-85-6	Boscalid (BAS 510 F) (3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)-)	Boscalid		pyridine phenyl urea halide	Fungicide	736	11	0.015	2	0.0027	24	2	0.083	4.08	6.4	5.1	0.39	4.6	0.29	0.48	6.1	2.3	4.5	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0023	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.328096836300448	0.776801323491457	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.76	0.584	0.248	1.33	2.78	1.97	1.55	1.83	23.8	12.3	2.36	4.96	4.87	7.88	10.9	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	80.5	96.6	110	80.5	96.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.776801323491457	-100	-100	-100	-100	-100	-100
C188489078	 188489-07-8	Flufenpyr-ethyl (Acetic acid, [2-chloro-4-flupro-5-[5-methyl-6-oxo- 4-(trifluoromethyl)-1(6H)-pyridazinyl]phenoxy]-, ethyl ester)	Flufenpyr-ethyl		pyridine alkoxy carboxylic acid halide	Herbicide	736	9	0.012	9	0.012	24	0	0	4.32	7.2	5.4	1.3	3	0.29	0.73	15	2.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.735643984465446	NA	4.205	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.677	0.515	4.32	1.12	0.507	0.449	0.974	0.683	3.28	7.34	0.471	3.65	2.54	8.77	5.49	NA	NA	NA	100	100	100	100	100	100	100	100	80	80	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C189003927	 189003-92-7	Trelanserin	SL650472	HTR1B HTR2A	Pharma Class 4.334	Pharmaceutical	632	46	0.073	17	0.027	23	2	0.087	3.75	8.1	5.9	1.4	5.3	0.29	0.29	9.6	4.4	4.8	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.218633224717045	NA	2.552	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.97	1.15	1.25	0.986	2.1	0.986	12.2	2.52	10.6	4.1	2.83	1.53	11.7	18.9	23.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C18924668	 18924-66-8	2,2'-(Tetradecylimino)diethanol (Ethanol, 2,2'-(tetradecylimino)bis-)	2,2'-(Tetradecylimino)diethanol		alcohol-2 amine	Pesticide inert	125	19	0.15	3	0.024	5	5	1	3.83	5.8	4.8	0.54	4.5	0.29	0.31	4.5	2	4.2	5	0	0.000485	0.139	0	0	0	0	0	0	0	0	0.139	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.06	0	0	0	0	0	0	0	0	0.06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0588810085540803	1.25299878438012	3.66	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	4	0.139	0.139	1	0	1	0	0	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	8.65	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41.8	53.4	1e+06	1e+06	1e+06	1e+06	1.56	44.2	1e+06	NA	NA	63.5	1.14	3.46	1.76	16.2	8.41	8.11	94.7	85.6	7.85	1.07	5.29	2.44	31.1	111	29	NA	NA	50	100	100	100	100	100	100	100	100	66.7	200	76.7	92	6.25	76.7	92	-100	-100	1.31466646367886	-100	-100	-100	-100	-100	-100	0.110997617233299	-0.252611187399526	-100	-100	-100	-100	4.510575978397	0.581365049990951	-100
C1897456	 1897-45-6	Chlorothalonil (TPN)	Chlorothalonil		phenyl halide nitrile	Fungicide	737	120	0.16	10	0.014	24	21	0.88	4.25	7.2	5.7	0.29	5.5	0.29	-0.11	5.8	2.9	4.5	6.1	0	0	0	0	0	0	0	0	0.161	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0162	0	0.149	0	0	0	0	0	0	0	9.26e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0103	0	0.00974	0	0	0	0	0	0	4.18473556655479	-0.317964650770129	NA	0	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	3	2	0.161	0.161	0	0	0	0	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2	1e+06	1e+06	6.21	45.5	NA	NA	NA	0.19	0.894	2.45	1.91	5.72	3.72	9.97	13.9	9.22	7.07	20.4	9.02	0.894	106	87	NA	NA	NA	100	100	100	100	100	100	100	100	0.534	0.534	75.5	92	1.56	75.5	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.78902064629823	-100	-100	0.106907418742963	-2.84982201735158
C18979550	 18979-55-0	4-(Hexyloxy)phenol (hexyloxyphenol)	4-(Hexyloxy)phenol		phenol alkoxy	Chemical intermediate	125	23	0.18	23	0.18	5	1	0.2	4.2	6.9	4.8	0.49	3	0.29	1.9	13	2.7	4.5	4.5	0.269	0	0.0281	0	0	0.0107	0	0	0	0	0	0.106	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.093	0	0.0281	0	0	0.011	0	0	0	0	0	0.106	0	0	0	0	0	0	0	0	0	0	0	0	0	0	39.3	0	0	0	13.1	12.0084540960697	7.4716004371335	3.376	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	11	6	0.269	0	1	1	1	1	1	0	1	13 Weak active or BAI other	0	0	1e+06	10.1	0.118	14.3	1e+06	10.5	1e+06	10.8	1e+06	50.7	63	2.93	3.39	1e+06	9.54	1e+06	43.7	1e+06	NA	50.3	77.8	41.4	4.18	183	15.1	129	9.24	36.5	40.8	64.9	61.5	6.82	100	17.5	83.7	6.36	NA	50	50	100	100	100	100	100	100	100	100	200	22.2	76.7	41.1	25	76.7	92	-100	6.21606091980056	12.8221073781875	6.83495068677709	-100	7.29353148442202	-100	7.25170797943348	-100	4.95589651528529	4.6334204346978	9.39658849064345	9.06447462150302	-100	7.98913341034167	-100	5.72973288737661	-100
C19044883	 19044-88-3	Oryzalin	Oryzalin	Microtuble	aniline alkylate dinitro sulfate	Herbicide	763	126	0.17	16	0.021	26	24	0.92	3.71	7.2	4.6	0.12	4.4	0.29	1.7	9.3	3.5	3.8	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.171	0	0	0	0	0	0	0	0	0	4.89e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0201	0	0	0	0	0	0	0.000325374309350943	0.88371136808628	0.609	1	0	-5000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40.8	1e+06	NA	NA	NA	3.26	1.38	0.399	0.478	0.476	0.473	6.74	10.6	7.55	3.72	2.86	4.08	15.5	78.5	35.4	NA	NA	NA	100	100	100	100	100	100	100	100	5.42	5.42	80.9	43.4	6.92	80.9	97.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.88371136808628	-100
C1907659	 1907-65-9	N-Butyl-p-toluenesulfonamide	N-Butyl-p-toluenesulfonamide		phenyl sulfonamide	Chemical Auxiliary Agent	125	4	0.032	4	0.032	5	0	0	4.62	5.9	5	0.51	3	0.29	0.48	10	1.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.54499221855381	NA	1.869	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	9.96	5.81	3.99	2.5	0.417	1.26	2.21	0.238	7.93	4.74	1.42	12.9	17.1	10.1	3.36	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1912249	 1912-24-9	1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-methylethyl)-	Atrazine		triazine chloro	Herbicide	737	17	0.023	17	0.023	24	0	0	4.27	5.9	4.8	0.62	3	0.29	0.48	10	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.23	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.23	0	0	0	0	0	0	0	0	0	0	0	0	2.99905842098083e-14	9.2037602657828	2.606	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.729	0.936	3.67	2.02	1.86	2.76	27.3	0.22	17.1	10.1	2.36	3.7	6.26	3.49	3.09	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.2037602657828	-100	-100	-100	-100	-100	-100	-100	-100
C1918009	 1918-00-9	Dicamba	Dicamba		phthalate anhydride	Herbicide	736	7	0.0095	7	0.0095	24	0	0	4.39	7.2	5.2	1	3	0.29	0.78	14	2.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.174395808766	NA	2.659	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.28	0.146	10.5	0.467	0.879	0.682	0.806	0.145	0.929	8.1	2.09	2.69	16.9	5.04	5.63	NA	NA	NA	100	100	100	100	100	100	100	100	75.4	75.4	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1918021	 1918-02-1	Picloram (2-Pyridinecarboxylic acid, 4-amino-3,5,6-trichloro-) (2-amino-3,5,6-trichloropicolinicacid) (3-aminopicoline-5-carboxylic acid	Picloram				736	9	0.012	9	0.012	24	0	0	4.26	5	4.5	0.28	3	0.29	0.34	6.9	0.76	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0.405469161860324	NA	1.382	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.52	0.0349	0.687	0.823	1.13	0.363	1.13	0.519	0.0839	1.24	1.5	2.95	13.8	7.44	5.83	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1918167	 1918-16-7	Propachlor	Propachlor		phenyl amide chloro	Herbicide	127	25	0.2	2	0.016	5	3	0.6	4	6.6	4.5	0.34	4.6	0.29	1.6	7	2.6	4.3	5	0	0	0	0	0	0	0	0	0.178	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0377	0	0	0	0	0	0	0	0	0	0.00629	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0867	0	0	0	0	0	0	6.32260936922997e-06	1.56979325020178	2.831	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.178	0.178	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.6	38.3	NA	NA	NA	1.1	0.28	2.85	0.437	0.589	0.532	0.0985	0.815	6.47	14.1	6.38	2.24	23.5	81.2	57	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	6.25	34.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.5233720629803	0.616214437423264
C1929733	 1929-73-3	2,4-D butoxyethanol ester;  2,4-D butoxyethyl ester	2,4-D-Butotyl		phenol ethoxylate carboxylic acid halide	Herbicide	125	2	0.016	2	0.016	5	0	0	4.44	5.2	4.8	0.53	3	0.29	-3.7e-15	7.4	0.72	NA	NA	0.0139	0	0	0	0	0	0.000134	0.0743	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0372	0	0	0.0139	0	0	0	0	0	0.000134	0.0743	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0372	0	0	0	0	0	15.7	0	5.47133179150307	6.73137049855687	4.016	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0743	0.0604	0	0	0	0	1	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	35.9	6.87	1e+06	1e+06	NA	NA	NA	1.34	0.553	2.9	0.939	3.56	1.42	0.146	0.173	7.57	6.9	1.69	45.9	51.6	2.2	7.24	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.02162841695716	7.44111258015659	-100	-100
C1929777	 1929-77-7	Vernolate (Vernam)	Vernolate	cyp19a1 (?)	thiocarbamate	Herbicide	632	8	0.013	8	0.013	23	0	0	3.99	7	4.5	0.46	3	0.29	1.5	14	3.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.108	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.108	0	0	0	0	0	0	0	0	0	0	3.99339093683941e-11	6.48592016178958	3.389	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	24.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.7	0.346	7.5	3.84	8.44	4.16	0.188	0.666	23.1	3.88	0.523	20.3	16.8	6.63	6.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.48592016178958	-100	-100	-100	-100	-100	-100
C1929824	 1929-82-4	Nitrapyrin (2-Chloro-6-(trichloromethyl)pyridine)	Nitrapyrin		pyridine halide	Bactericide	736	6	0.0082	6	0.0082	24	0	0	4.29	6.2	4.5	0.2	3	0.29	1.5	11	1.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0588972348075542	NA	4.294	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.654	0.522	2.84	3.32	0.978	9.34	0.0258	0.483	7.88	12.4	1.54	17.7	4.47	4.88	11.2	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1934210	 1934-21-0	Tartrazine; 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-, trisodium salt; C.I. 19140	FD C Yellow 5		phenyl sulfuric acid dye	Dye	632	9	0.014	9	0.014	23	0	0	4.44	9.2	5.2	0.52	3	0.29	2.1	21	4.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.13785066847239	NA	-0.889	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.67	0.482	3.86	3.2	4.86	1.22	0.896	0	5.3	1.96	1.95	3	8.06	6.4	16.2	NA	NA	NA	100	100	100	100	100	100	100	100	21	189	38.3	46	94.5	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1936158	 1936-15-8	C.I. Acid orange 10 (Orange G)	C.I. Acid orange 10		phenyl sulfuric acid dye	Dye	125	2	0.016	2	0.016	5	0	0	4.67	5	4.8	0.24	3	0.29	0	6.8	0.32	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.86204831280129	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.09	1.27	3.7	1.31	2.11	0.156	0.581	0.529	4.79	2.32	0.905	3.03	-2.32	3.46	8.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C194098254	 194098-25-4	CP-409092	CP-409092	GABRAx [ GABRA1 ]	Pharma Class 3.112	Pharmaceutical	632	11	0.017	11	0.017	23	1	0.043	3.94	7.4	4.9	1.1	3	0.29	0.63	15	3.4	4.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.534533665714092	NA	2.221	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.0431	0.415	9.88	0.558	1.06	0.411	0.755	0.13	16.6	6.25	1.17	14.7	19.1	9.64	9.13	NA	NA	NA	100	100	100	100	100	100	100	100	66	200	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C1948330	 1948-33-0	tert-Butylhydroquinone (t-Butylhydroquinone) (1,4-Benzenediol, 2-(1,1-dimethylethyl)-) (tBHQ)	tert-Butylhydroquinone		phenol	Antioxidant	632	93	0.15	2	0.0032	23	16	0.7	3.79	5.8	4.8	0.4	4.8	0.29	-0.28	3.5	2	3.8	5.8	0.00023	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.108	0	0	0	0.00062	0	0	0	0	0	0	2.66e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00199	0	0	0	0	0	0	0	0	0	0	21.6915768696665	-0.364731229819958	1.808	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.00023	0	0	1	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.8	1e+06	1e+06	1e+06	40	1e+06	1e+06	1e+06	1e+06	27.4	1e+06	NA	NA	NA	1.97	0.56	20.4	3.63	37.1	9.9	2.26	0.298	29.7	8.27	3.43	9.87	7.89	63.6	7.27	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	1.56	38.3	46	-100	-100	-100	-100	-100	-100	-100	-0.979769130940852	-100	-100	-100	-0.48269324862257	-100	-100	-100	-100	0.368268690103549	-100
C19666309	 19666-30-9	Oxadiazon	Oxadiazon	PPO	oxadiazolone	Herbicide	736	71	0.096	3	0.0041	24	16	0.67	3.93	6.3	4.6	0.2	4.6	0.29	1.6	5.7	2.3	3.9	4.9	0	0	0	0	0	0	0	0	0.00135	0	0	0	0	0	0	0	0	0	0	0	0	0.0792	0	0	0	0	0	0	0	0	0	4.29e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00503	0	0	0	0	0	0	0	0	0	1.17027783004678	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00135	0.00135	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.68	1e+06	1e+06	1e+06	45.5	51.3	NA	NA	NA	0.309	0.188	4.13	0.351	0.0939	0.434	1.88	1.77	13.5	19.3	5.76	2.39	19.9	65.5	69.3	NA	NA	NA	100	100	100	100	100	100	100	100	100	33	76.7	41.1	25	75.8	90.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.254306622142812	0.0761823019998999
C196808454	 196808-45-4	Farglitazar	Farglitazar	PPARG	Pharma Class 3.172	Pharmaceutical	633	122	0.19	18	0.028	23	18	0.78	3.81	9	4.8	0.35	4.7	0.29	2.3	15	5.2	3.9	5.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.21	0	0	0	0	0	0	0	0	0	3.51e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00622	0	0	0	0	0	0	4.66476098214797	6.45748125143597	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.01	1e+06	1e+06	1e+06	23.4	1e+06	NA	NA	NA	1.83	0.817	2.44	0.0861	1.72	0.376	0.21	0.223	13.1	25.4	1.4	2.23	5.42	113	4.23	NA	NA	NA	100	100	100	100	100	100	100	100	200	7.4	76.7	41.1	15.6	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	12.1945450153318	-100	-100	-100	0.720417487540139	-100
C197077557	 197077-55-7	UK-333747	UK-333747	GRIN2B	Pharma Classs 4.229	Pharmaceutical	632	5	0.0079	5	0.0079	23	1	0.043	4.58	5.4	5.2	0.27	3	0.29	-0.36	8.2	0.8	5.8	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0342439857813656	NA	1.23	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.31	0.163	1.19	0.254	0.329	0.266	2.47	0.535	9.27	4.79	0.94	33.5	16.3	6.27	5.51	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C19774824	 19774-82-4	Amiodarone hydrochloride	Amiodarone hydrochloride	Ion channel	phenyl-benzofuran [CO] alkoxy halide amine	Pharmaceutical	633	155	0.24	9	0.014	23	18	0.78	3.91	6.5	4.8	0.27	4.8	0.29	1.2	5.9	2.6	4.1	5.5	0.0116	0	0.0503	0	0	0	0	0	0	0	0	0.0503	0	0	0	0	0	0	0	0	0.0599	0	0	0	0	0	0.000906	0	0.000208	0	0	0	0	0	0	0	0	0.000208	0	0	0	0	0	0	0	0	0.141	0	0	0	0	0	0	0	0	0	0	10.0119924449772	-5	7.287	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0503	0.0387	1	0	0	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	8.49	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.205	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	61.2	5.53	0.548	9.17	6.45	6.26	4.29	2.78	1.18	26.8	2.18	3.61	3.26	0.267	3.42	2.67	NA	NA	37.8	100	100	100	100	100	100	100	100	0.621	151	38.3	46	4.72	38.3	46	-100	-100	0.372713456157647	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C19780111	 19780-11-1	(2-Dodecenyl)succinic anhydride	(2-Dodecenyl)succinic anhydride		carboxylate anhydride	Chemical intermediate	125	7	0.056	7	0.056	5	0	0	3.97	4.8	4.7	0.17	3	0.29	-0.33	6.1	0.82	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.162	0	0	0	0	0	0	0	0	0	4.71e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.162	0	0	0	0	9.21	0	2.77829865276687	-5	3.147	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0	0	0	0	0	1	0	1	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	79.8	1e+06	1e+06	67.9	20.6	1e+06	NA	NA	NA	3.24	0.0381	4.42	0.318	1.07	0.872	0.578	0.22	16.8	30.5	0.817	4.56	30.5	38.3	11.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	77	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.04000108348891	6.84626400667983	-100
C1987504	 1987-50-4	4-Heptylphenol	4-Heptylphenol		phenol alkyl	Chemical reactant	582	96	0.16	2	0.0034	19	14	0.74	4.04	7	4.5	0.025	4.6	0.29	4.7	8.2	3	4.5	4.8	0.32	0	0	0.00107	0	0	0	0	0	0.195	0	0	0	0	0	0	0	0	0	0	0.000143	0	0	0	0	0	0.0567	0	0	0	0	0	0	0	0	0.195	0	0	0	0	0	0	0	0	0	0	0.000143	0	0	0	0	0	43.9	0	0	22	22	20.5452880738984	2.23388287801064	3.838	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	12	5	0.32	0	1	1	0	1	1	1	0	13 Weak active or BAI other	0	0	0.099	18.4	1e+06	25.5	20.4	10.5	11.2	8.85	10.4	1e+06	1e+06	3.53	3.6	1e+06	16.6	2.32	1e+06	1e+06	93.6	74.9	NA	148	122	197	205	109	103	17.6	23.6	70.2	53.6	1.61	87.1	43.3	12.1	2.56	50	50	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	6.25	76.7	92	7.62860823024262	-0.128595501943099	-100	0.522060025921365	0.85334702996403	1.83938250922009	1.74356628156266	2.09319265265098	1.85358966304014	-100	-100	1.64249832333242	3.44763443596661	-100	1.71263074586919	3.59868014030071	-100	-100
C199119589	 199119-58-9	Trifloxysulfuron-sodium	Trifloxysulfuron-sodium	ALS	metsulfuron-like	Herbicide	736	12	0.016	12	0.016	24	0	0	4.38	5.9	5.2	0.73	3	0.29	-0.097	10	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0601740523958777	NA	2.691	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.13	0.828	8.78	0.782	0.411	0.767	0.748	0.0498	8.49	16.3	0.56	34.4	-4.33	7.12	1.44	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	73.4	88.1	100	73.4	88.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C199171885	 199171-88-5	CP-401387	CP-401387	PDE4	Pharma Class 4.340	Pharmaceutical	632	79	0.12	2	0.0032	23	13	0.57	3.77	7.6	5	0.46	5.1	0.29	0.83	8.7	3.9	4	5.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0248	0	0	0.271	0	0	0	0	0	0	5.59e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0364	0	0	0.0182	0	0	0	0	0	0	2.9229549315027	-5	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.6	3.83	1e+06	1e+06	1e+06	8.62	1e+06	NA	NA	NA	0.694	0.11	1.48	0.309	2.58	0.424	0.129	0.15	21.7	24.6	10.5	1.37	38.3	80.4	20.8	NA	NA	NA	100	100	100	100	100	100	100	100	66	66	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.76913374721288	-100	-100	-100	0.971045389205973	-100
C199584388	 199584-38-8	1-Methoxy-4-tert-pentylcyclohexane	1-Methoxy-4-tert-pentylcyclohexane		ether	unknown	125	6	0.048	6	0.048	5	0	0	4.12	5.7	5.1	0.65	3	0.29	-0.2	9.3	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.4163687758387	5.05617889400147	2.721	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	63.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.34	0.531	2.78	1.04	2.69	6.33	0.497	0.335	42.4	13.8	0.439	5.18	8.77	6.56	7.04	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.05617889400147	-100	-100	-100	-100	-100	-100
C2008415	 2008-41-5	Butylate	Butylate	cyp19a1 (?)	thiocarbamate	Herbicide	736	11	0.015	11	0.015	24	0	0	4.48	5.8	4.8	0.44	3	0.29	0.74	9.7	1.3	NA	NA	0	0	0	0	0	0.00026	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0893	0	0	0	0	0	0	0	0	0	0.00026	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0893	0	0	0	0	0	0	0	0	0	1.21203908454108e-11	-5	3.511	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00026	0.00026	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	37.9	4.86	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.23	0.949	11	0.652	7.31	3.37	2.12	4.31	21.3	19.9	1.79	2.8	24.6	3.45	6.37	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C200940234	 200940-23-4	SB243213A	SB243213A	HTR2C	Pharma Class 4.86	Pharmaceutical	633	72	0.11	9	0.014	23	11	0.48	3.83	7.7	4.8	0.45	4.7	0.29	1.6	10	3.8	4	5.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.184	0	0	0	0	0	0	0	0	1.52e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00828	0	13.2	0	0	6.62	0.890449190335761	0.164678797142452	4.537	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	33.7	NA	NA	NA	0.766	0.665	5.77	0.35	0.219	0.0447	12.1	9.95	3.37	13.9	7.57	1.02	6.71	27.8	74	NA	NA	NA	100	100	100	100	100	100	100	100	184	184	70.5	84.6	92	70.5	84.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.164678797142452
C2016571	 2016-57-1	1-Decanamine	1-Decanamine		amine pri	Chemical intermediate; honeybee repellant	125	7	0.056	7	0.056	5	0	0	4.16	8.9	4.4	0.083	3	0.29	2	20	4.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.213	0	0	0	0	2.99e-05	0	0	0	0	9.38e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.213	0	0	0	0	0	0	0	0	0	0.055829513264298	-5	2.388	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	35.2	1e+06	1e+06	1e+06	1e+06	1e+06	5.65	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.13	8.93	1.26	27.3	5.07	9.49	3.56	1.01	12.7	25.9	0.847	19.6	6.43	2.88	11	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	5.49761033286821	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C20265978	 20265-97-8	4-Methoxyaniline hydrochloride	p-Anisidine hydrochloride		aniline alkoxy	Dye intermediate	125	6	0.048	6	0.048	5	0	0	4.31	7.2	4.7	0.47	3	0.29	1.3	14	2.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.207	0	0	0	0	0	0	0	0	0	2.83e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.207	0	0	0	0	0	0	4.90338338681253	7.49583250912455	1.593	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.3	1e+06	NA	NA	NA	3.68	2.36	5.44	1.63	1.53	2.61	0.318	1.04	2.77	6.95	1.03	13.5	11	35.4	12.4	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.49583250912455	-100
C2031676	 2031-67-6	Triethoxymethylsilane	Triethoxymethylsilane		silicate	Chemical hardener	125	2	0.016	2	0.016	5	0	0	4.31	5.5	4.9	0.91	3	0.29	0	8.6	1.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00128	0	0	0	0	0	0	0	0	0	0	1.21e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00128	0	0	0	0	0	0	0	0	0	0	0.00619315767904223	5.50417182453846	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.31	13.5	1.11	2.48	1.02	0.492	0.39	0.262	29.8	8.99	1.33	12.4	17.6	13.3	10.4	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.50417182453846	-100	-100	-100	-100	-100	-100
C20325400	 20325-40-0	3,3'-Dimethoxybenzidine dihydrochloride	3,3'-Dimethoxybenzidine dihydrochloride		bisanliline alkoxy	Industrial intermediate (dyes)	633	65	0.1	3	0.0047	23	6	0.26	3.9	6.1	4.8	0.34	4.7	0.29	0.6	4.9	2.2	4.6	4.8	0	0	0	0	0	0	0	0.00858	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	23.5	0	8.48386911797916	-0.262957698098732	2.067	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00858	0.00858	0	0	0	0	0	1	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.5	48.8	1e+06	NA	NA	NA	1.67	0.0939	1.27	0.736	1.09	0.151	2.08	0.401	3.86	12.5	7.57	5.26	60.5	49	28.2	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	73.8	88.5	100	76.9	88.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.381454807568595	-0.14446058862887	-100
C203942498	 203942-49-8	UK-337312	UK-337312	TACR1	triflumizole-like	Pharmaceutical	632	115	0.18	6	0.0095	23	18	0.78	3.97	7.5	4.7	0.2	4.8	0.29	2.2	9.3	3.6	4.1	5.2	0	0	0.038	0	0	0	0	0	0	0	0.038	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.61e-06	0	0	0	0	0	0	0	3.61e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.4	0	0	7.69	1.41969668926762	-1.07683986077657	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.038	0.038	1	0	0	0	0	0	1	11 BAI low Z	1	0	1e+06	24.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	53.1	NA	60.5	NA	2.98	0.152	0.503	8.35	0.609	0.294	15.3	0.934	14.3	3.27	1.55	7.73	3.32	15.7	101	NA	50	NA	100	100	100	100	100	100	100	100	200	200	34.3	41.1	6.25	34.3	92	-100	-1.34076233623863	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.8129173853145
C2043574	 2043-57-4	1H,1H,2H,2H-Perfluorooctyl iodide	1H,1H,2H,2H-Perfluorooctyl iodide		perfluoro halide	Surfactant	632	2	0.0032	2	0.0032	23	0	0	4.88	5.6	5.2	0.51	3	0.29	0	8.8	0.68	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.20516879773006	NA	6.057	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.651	0.429	8.01	0.454	0.751	0.688	5.16	0.0865	18	5.19	2.32	1.77	6.97	10	7.69	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	50	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2044646	 2044-64-6	N,N-Dimethylacetoacetamide  (Butanamide, N,N-dimethyl-3-oxo-)	N,N-Dimethylacetoacetamide		amide ketone	Pigment intermediate	125	1	0.008	1	0.008	5	0	0	4.97	5	5	0	3	0.29	NA	6.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.50261370755731e-07	NA	-0.818	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.5	0.54	3.38	1.65	3.45	3.2	0.11	0.227	3.24	2.99	0.881	3.38	13.9	2.77	7.97	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C205992	 205-99-2	Benzo(b)fluoranthene	Benzo(b)fluoranthene		PAH	Coal Tar (no commercial use)	633	30	0.047	7	0.011	23	3	0.13	4.03	6.4	4.8	0.62	5.2	0.29	0.49	4.3	2.4	4.4	6.3	0.00648	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0992	0.125	0	0	0	0	0	0	0	0	4.89e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0309	0	0	0	0	0	0	0	0	0	15.4066260905639	-5	5.933	1	1	1.23	1	1	-3.222	0	0	-10000	0	0	-10000	2	2	0.00648	0	0	0	0	1	1	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.34	43.1	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.95	1.6	8.7	13.3	2.35	13.1	18.5	4.78	17.7	20.1	76.9	34.8	9.75	3.96	9.99	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	75.2	92	100	34.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.6978825973661	-100	-100	-100	-100
C2058460	 2058-46-0	Oxytetracycline hydrochloride (2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,6.beta.,12a.alpha.))- )	Oxytetracycline hydrochloride	Bacterial target	tetracycline-like	Pharmaceutical	632	13	0.021	3	0.0047	23	2	0.087	4.07	6.6	5.2	0.79	4.7	0.29	0.34	6.5	2.5	4.6	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.117	0	0	0	0	0	0	0	0	0	2.21e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00171	0	0	0	0	0	0	0	0	0	12.0409409504757	-0.499494035247775	-0.102	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	67.4	1e+06	1e+06	1e+06	44.6	1e+06	NA	NA	NA	2.08	0.659	0.537	1.45	3.01	3.27	0.117	0.253	0.925	55.6	3.03	19.8	14	46.6	15.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	75.1	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.99474003882135	-100	-100	-100	-0.00424803167419996	-100
C2058948	 2058-94-8	Perfluoroundecanoic acid	Perfluoroundecanoic acid		perfluoro carboxylic acid	Fluorosurfactant	632	108	0.17	6	0.0095	23	14	0.61	3.78	6	4.6	0.27	4.5	0.29	0.57	4.8	2.2	3.7	5	0	0.0108	0.0181	0	0	0	0	0	0	0	0	0.0181	0	0	0	0	0	0	0	0	0	0	0	0	0.119	0	0	0.000438	0	0	0	0	0	0	4.27e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.218	0	0	0	0	0	0	4.98712468028636	2.12326500213588	6.206	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.0181	0.0181	1	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	17.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	44.3	1e+06	1e+06	1e+06	1e+06	1.11	1e+06	NA	NA	69.2	3.27	0.484	18.6	0.588	3.3	0.697	0.432	0.093	49	15.8	2.15	0.394	14	38.1	14.3	NA	NA	47.8	100	100	100	100	100	100	100	100	63.7	191	73.2	87.9	95.5	32.7	87.9	-100	-100	0.119764863025584	-100	-100	-100	-100	-100	-100	-100	-100	0.330617764967359	-100	-100	-100	-100	5.9194123784147	-100
C206440	 206-44-0	Fluoranthene	Fla		PAH	Coal tar product;  intermediate in dyes and pharmaceuticals	632	27	0.043	1	0.0016	23	5	0.22	3.84	6	4.5	0.28	4.6	0.29	1.1	4.6	2.1	4.5	4.7	0.00835	0	0	0.00828	0	0	0	0	0	0	0	0	0	0	0	0	0.0265	0.0698	0	0	0	0	0	0.0113	0	0	0	0	0	0	0	0	6.01e-06	0	0	0	0	0	0	0	0	0	0.00095	0.000596	0	0	0	0	0	0.00169	0	0	0	0	0	0	0	15.2666167135936	-0.101117007264322	5.153	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	2	0.00835	0	0	1	0	0	1	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	44.2	45.6	36.6	40.9	1e+06	1e+06	1e+06	1e+06	44.8	34.6	1e+06	1e+06	1e+06	NA	NA	NA	3.62	2.03	38.2	30.4	29.1	35.7	0.148	0.169	9.08	18	29.9	47	3.21	3.1	7.92	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	77.3	92.7	100	76.7	92	-100	-100	-100	-100	-100	-0.400959019946903	-0.447254324233933	-0.120842977265138	-0.285759077281227	-100	-100	-100	-100	0.132275481889931	0.515837873251336	-100	-100	-100
C207736058	 207736-05-8	PD-178390	CI-1029	HIV-1 Protease	Pharma Class 4.345	Pharmaceutical	632	16	0.025	16	0.025	23	0	0	4.3	6.4	5	0.35	3	0.29	1.2	12	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.99718862749769	NA	4.939	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.61	1.14	3.43	2.21	1.32	2.73	0.19	0.305	13.1	1.67	1.44	3.27	5.88	18.8	4.07	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2078548	 2078-54-8	Propofol (2,6-Diisopropylphenol)	Propofol	GABRAx [ GABRA1 ]	phenol alkyl	Unknown; primarily a pharmaceutical	125	7	0.056	7	0.056	5	0	0	4.09	5.1	4.3	0.36	3	0.29	0.53	7.3	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.1	0	0	0	0	0	0	0	0	0	0	20.7045849545491	-5	3.368	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	23.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.01	4.55	15	11.6	2.75	4.03	4.48	1.56	19.4	3.3	2.31	1.16	13.4	4.03	3.84	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C20780487	 20780-48-7	3,7-Dimethyloctan-3-yl acetate	3,7-Dimethyloctan-3-yl acetate		carboxylate	Fragrance agent	125	1	0.008	1	0.008	5	0	0	4.17	4.2	4.2	0	3	0.29	NA	4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.90170117594241	NA	3.637	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.74	2.58	10	3.65	2.07	1.36	0.443	0.477	6	8.23	1.17	1.26	16.4	5.45	3.41	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C208968	 208-96-8	Acenaphthylene	Acenaphthylene		PAH	Coal tar product;  iinsecticides and fungicides	632	7	0.011	7	0.011	23	1	0.043	4.32	5.1	4.5	0.27	3	0.29	0.46	7.1	0.76	5.5	5.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14.4579297929258	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.54	1.37	12.5	2.29	8.13	1.97	0.38	0.211	15.4	4.97	1.76	4.89	6.57	9.19	8.28	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C20830755	 20830-75-5	Digoxin	Digoxin	ATP1A1	steroid-like	Pharmaceutical	125	16	0.13	0	0	5	3	0.6	4.68	7.5	6.8	0.54	7.6	0.29	-1.4	-0.18	2.8	7.2	7.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.59	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.34394869693868	-3.74133570804229	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	0	0	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20.8	0.0736	1e+06	1e+06	0.217	NA	NA	NA	0.953	-0.757	0.103	-6.26	1.64	-3.11	1.49	0.266	10.8	4.81	85.7	39.4	0.736	2.68	82.4	NA	NA	NA	100	100	100	100	100	100	100	100	135	0.556	38.3	46	0.176	38.3	92.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-8.79250081166579	-0.41311995849028	-100	-100	-2.01838635397079
C2104645	 2104-64-5	O-ethyl O-(p-nitrophenyl phenyl)phosphonothioate (EPN)	O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate	ACHE	phenyl thiophosphate nitrate phenyl	Insecticide	632	41	0.065	4	0.0063	23	5	0.22	4.18	6.7	5	0.3	4.9	0.29	1.1	6.4	2.6	4.7	5.2	0.112	0.0333	0	0	0.00146	0.0731	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0151	0.014	0	0	0	0	0.00114	0	0	0	0	0.102	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0151	0.014	0	0	0	0	11	0	0	0	3.66	3.63776536455617	0.829301402996234	4.168	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	3	0.112	0	0	1	1	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	13.1	1e+06	20.7	12.6	22.8	1e+06	18.1	12.6	2.23	2.83	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	29.7	9.47	55.4	36.4	26.7	14.5	51.5	37.5	40.4	47	3.22	30.8	36.4	2.5	8.32	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	0.608680901629712	-100	-0.070572055536598	0.666456139069912	-0.214027758007158	-100	0.128698437149714	0.666456139069912	2.62450744834069	2.22421197225369	-100	-100	-100	-100	-100
C210631688	 210631-68-8	Topramezone (Methanone, [3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)phenyl](5-hydroxy-1-methyl-1H-pyrazol-4-yl)-) (BAS 670H)	Topramezone	HPPD	benzoylpyrazole oxazole	Herbicide	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.98090265096723	NA	0.651	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.4	0.744	1.48	1.82	2.05	0.306	0.766	0.201	2	4.54	1.05	13.5	12.5	4.5	3.96	NA	NA	NA	100	100	100	100	100	100	100	100	86	86	33	39.6	18.5	33	39.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C210826407	 210826-40-7	CP-456773	CP-456773	IL1B	Pharma Class 4.289	Pharmaceutical	632	12	0.019	12	0.019	23	0	0	4.05	6.3	4.9	0.76	3	0.29	0.45	11	2.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.42180134350616	NA	2.691	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.14	0.572	10.7	9.22	5.36	7.68	1.94	0.251	15.5	11.5	2.63	15.8	1.38	4.78	2.21	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C21087649	 21087-64-9	Metribuzin	Metribuzin		triazinone sulfide	Herbicide	736	10	0.014	10	0.014	24	0	0	4.49	5.9	5.3	0.61	3	0.29	-0.37	9.9	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0304292031894237	NA	NA	1	0	-10000	1	1	-4	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.8	0.674	1.72	0.984	3.71	1.56	0.22	0.111	9.93	11.5	1.18	4.29	12.1	2.54	3.25	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C210880925	 210880-92-5	Clothianidin (TI 435) (guanidine, N-[(2-chloro-5-thiazolyl)methyl]-N'-methyl-N''-nitro-)	Clothianidin	CHRNAx [ CHRNA2 CHRNA7 ]	thiazole nitroguanidine neonicotinoid	Insecticide	736	6	0.0082	6	0.0082	24	0	0	4.48	5.8	5.1	0.6	3	0.29	0.15	9.7	1.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.15433030872763e-14	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.98	0.726	7.2	0.195	2.22	0.291	0.0514	0.21	8.45	2.37	0.172	4.97	29.7	12.6	11.6	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2110181	 2110-18-1	2-(3-Phenylpropyl)pyridine	2-(3-Phenylpropyl)pyridine		pyridine-phenyl [Cn]	flavor and fragrance agent	125	8	0.064	8	0.064	5	0	0	4.04	4.7	4.5	0.23	3	0.29	-0.47	5.7	0.63	NA	NA	0.00907	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00281	0	0	0.155	0	0	0.00907	0	0	0	0	1.47e-06	5.15e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00281	0	0	0.155	0	0	0	0	0	0	0	1.10104026480925	-5	3.416	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00907	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13	35.8	1e+06	30.6	1e+06	1e+06	1e+06	NA	NA	NA	21.3	1.04	22.9	9.2	4.35	8.07	0.187	0.312	48.6	18.6	1.19	53.7	3.49	1.99	12	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.72549025852796	-100	-100	6.2587801821716	-100	-100	-100
C21145777	 21145-77-7	1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone	6-Acetyl-1,1,2,4,4,7-hexamethyltetralin				125	27	0.22	27	0.22	5	1	0.2	3.83	5.4	4.4	0.44	3	0.29	0.67	8.1	1.6	4.3	4.3	0.0516	0	0	0.141	0	0.000252	0	0	0	0	0	0	0	0	0.0432	0	0.0217	0.00289	0	0	0.017	0	0	0	0	0	0.0149	0	0	0.0362	0	0.000252	0	0	0	0	0	0	0	0	0.0392	0	0.0217	0.00289	0	0	0.017	0	0	0	0	0	NA	NA	NA	NA	NA	0	7.44720106995837	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	2	0.141	0.0894	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	15.9	13	5.62	9.56	1e+06	1e+06	3.46	22.3	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	21.6	2.38	91.3	37.6	52.9	51.5	13.7	3.23	37.3	43.9	1.27	4.43	17.8	3.22	15	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	6.67749080215193	6.97645163419941	8.22149385746362	7.43277185090564	-100	-100	9.1742436755718	6.20075459945779	-100	-100	-100	-100	-100
C2122705	 2122-70-5	Ethyl 1-naphthaleneacetate	Ethyl 1-naphthaleneacetate		naphthalene carboxylate	Plant growth regulator	125	6	0.048	6	0.048	5	0	0	4.02	4.4	4.1	0.18	3	0.29	0.35	4.8	0.39	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.32e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.52204589472777	5.34922366003809	3.248	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	38.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.8	1.55	36.6	15.2	12	3.77	0.0544	0.119	8.86	7.89	3.77	2.16	5.99	2.99	4.99	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	5.34922366003809	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C21245023	 21245-02-3	2-Ethylhexyl 4-(dimethylamino)benzoate (2-Ethylhexyl-p-dimethyl-aminobenzoate)	2-Ethylhexyl 4-(dimethylamino)benzoate		aniline alkylate carboxylate	UV screen	125	17	0.14	17	0.14	5	1	0.2	4.09	5.1	4.5	0.38	3	0.29	0.19	7.3	1	4.4	4.4	0	0	0	0	0	0.199	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0402	0	0	0	0	0	0	0	0	0	0	0.0532	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0402	0	0	0	0	0	0	0	0	0	0	1.55139237704101	8.14449486663555	4.578	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.199	0.199	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.99	9.16	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.29	2.81	10.8	5.56	4.95	4.58	0.739	1.45	40	31.2	4.24	17	2.36	6.71	1.45	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.31670319719613	7.97228653607498	-100	-100	-100	-100	-100
C2144538	 2144-53-8	3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl methacrylate	3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl methacrylate		perfluoro carboxylate	Chemical intermediate	632	29	0.046	2	0.0032	23	8	0.35	4.1	5.8	4.8	0.2	4.7	0.29	0.81	3.7	1.7	4.5	4.9	0.0102	0	0	0	0	0.0146	0	0	0	0	0	0	0	0	0	0	0	0	0.0563	0	0	0.0912	0	0	0	0	0	0	0	0	0	2.99e-05	0	0	0	0	0	0	0	0	0	0	0	0	0.00956	0	0	0.00244	0	0	0	0	0	0	0	0	0	1.62996101179012	-0.27883860784319	5.541	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0146	0.0044	0	0	1	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.2	1e+06	48.3	58.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.85	1.69	7.25	0.297	2.57	1.81	27.2	0.527	62.2	78.3	1.16	0.885	5.41	6.94	6.14	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.28114743556385	-100	-0.98400247457258	-1.13366078452084	-100	-100	-100	-100	-100
C214535770	 214535-77-0	CP-457677	CP-457677	PDE4	Pharma Class 4.155	Pharmaceutical	632	16	0.025	16	0.025	23	0	0	4.61	6.1	5.4	0.7	3	0.29	-0.36	10	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.176	0	0	0	0	0	0	0	0	0	0	2.97e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.176	0	0	0	0	0	0	0	0	0	0	4.53821294321992	9.67307066832998	4.443	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.08	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.56	0.152	3.31	2.62	1.6	0.32	0.902	0.61	27.8	3.27	2.28	6.43	8.88	1.51	29.7	NA	NA	NA	100	100	100	100	100	100	100	100	66	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.67307066832998	-100	-100	-100	-100	-100	-100
C215297271	 215297-27-1	UK-343664	UK-343664	PDE5	Pharma Class 4.86	Pharmaceutical	632	21	0.033	21	0.033	23	0	0	4.02	7	5.2	0.88	3	0.29	0.37	14	3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.014640515869	-5	3.428	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.104	0.268	0.609	0.761	0.615	0.451	2.56	0.236	19.8	3.27	3.31	2.91	15.9	16.2	12.9	NA	NA	NA	100	100	100	100	100	100	100	100	66	66	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2155706	 2155-70-6	Stannane, tributyl(2-methyl-1-oxo-2-propenyl)oxy-	Tributyltin methacrylate		organometallic	Microbicide	633	182	0.29	4	0.0063	23	20	0.87	3.7	8.2	5.8	0.41	5.9	0.29	0.047	7.9	4.5	5.5	6.4	0	0	0	0	0	0	0	0	0.528	0	0	0	0	0	0	0	0	0	0	0	0	0	6e-04	0	0.00349	0.0438	0	0	0	0	0	0	0	0	0.0487	0	0	0	0	0	0	0	0	0	0	0	0	0	6e-04	0	0.00349	0.0449	0	64.5	0	0	32.2	0.156619233753322	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	4	0.528	0.528	0	0	1	1	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3	1e+06	1.24	1e+06	6.01	1e+06	1e+06	1.1	0.397	NA	NA	NA	5.77	-0.0462	-2.55	-1.49	-0.287	-0.245	69.2	1.05	18.9	15.4	40.2	3.17	4.99	85.9	111	NA	NA	NA	100	100	100	100	100	100	3	100	200	200	76.7	92	0.39	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.715881866002032	-100	-100	-100	-1.19417325473105	-100	-100	1.32690918160541	2.83994529739958
C21564170	 21564-17-0	2-(Thiocyanomethylthio)benzothiazole (TCMTB)	2-(Thiocyanomethylthio)benzothiazole		benzothiazole nitrile	Fungicide; biocide	736	113	0.15	4	0.0054	24	18	0.75	3.85	8.6	4.9	0.42	5.1	0.29	2.1	12	4.7	4.4	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0128857765945305	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.47	0.54	-0.101	-0.272	3.91	1.28	18.2	0.763	7.42	1.87	4.33	4.03	2.9	4.17	18.1	NA	NA	NA	100	100	100	100	100	100	100	100	0.0428	3.61	76.7	92	1.56	34.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2164172	 2164-17-2	Fluometuron	Fluometuron		phenyl urea fluoro	Herbicide	736	8	0.011	3	0.0041	24	2	0.083	4.59	5.6	5.2	0.48	4.5	0.29	-0.3	3.9	1	4.4	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0174221334505149	NA	2.545	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.665	0.141	2.17	0.799	1.79	0.77	0.487	0.468	9.12	7.05	0.862	3.74	5.73	4.14	9.25	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C21662099	 21662-09-9	(4Z)-4-Decenal	(4Z)-4-Decenal		aldehyde ene	flavor and fragrance agent	125	6	0.048	6	0.048	5	0	0	3.84	5.5	4.4	0.37	3	0.29	0.91	8.5	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.01e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.11e-06	0	0	0	0	0	0	0	0	0	0	1.28713891625679	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.18	2.3	2.74	2.79	2.77	2.42	0.275	0.622	27.8	12.9	1.47	5.77	5.81	16.9	9.46	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C21725462	 21725-46-2	Cyanazine	Cyanazine		triazine chloro nitrile	Herbicide	736	15	0.02	15	0.02	24	1	0.042	4.32	6.5	5	0.2	3	0.29	1.2	12	2.2	4.7	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.17803670678573e-09	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	10.1	0.684	0.701	3.6	0.502	1.37	0.798	0	8.85	17	1.2	15.9	18.3	4.64	4.06	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2176627	 2176-62-7	Pentachloropyridine	Pentachloropyridine		pyridine halide	production of pesticides	632	48	0.076	0	0	23	6	0.26	3.71	5.4	4.6	0.18	4.6	0.29	-0.56	3	1.7	3.9	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0590109548657673	-0.035973941184696	4.633	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.914	0.633	8.01	0.567	5.57	0.967	4.11	43.7	2.24	8.39	0.859	3.92	3.88	5.87	8.14	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	25	76.7	41.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.035973941184696	-100	-100	-100	-100	-100	-100	-100
C219714962	 219714-96-2	Penoxsulam	Penoxsulam	ALS	Pharma Class 4.62	Herbicide	736	8	0.011	8	0.011	24	0	0	4.5	7.7	4.7	0.32	3	0.29	1.7	16	3.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.4940487234762	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.61	0.638	1.14	1.51	1.98	0.802	0.248	0.223	15.9	8.3	0.761	1.33	10.4	1.62	8.49	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C219790724	 219790-72-4	SB281832	SB281832	MAPK14	Pharma Class 4.167	Pharmaceutical	632	35	0.055	1	0.0016	23	2	0.087	4.54	6.3	5.8	0.23	5.3	0.29	-0.59	3.3	1.8	4.6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.86718285396158	NA	3.336	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.437	0.278	2.66	0.933	2.03	0.311	2.69	1.87	6.44	1.67	0.788	3.78	5.83	26.5	11.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C22047490	 22047-49-0	2-Ethylhexyl octadecanoate (Isooctyl stearate)	2-Ethylhexyl octadecanoate		carboxylate	emollient (cosmetics)	125	3	0.024	3	0.024	5	0	0	4.06	5.6	4.3	0.28	3	0.29	0.67	8.9	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.178	0	0	0	0	0	0	0	0	0	2.21e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.178	0	0	0	0	0	0	0	0	0	2.59156740120267	4.99649664381868	9.136	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	69.5	38	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1	0.639	8.81	4.49	6.63	3.1	1.38	0.241	35.3	74.6	3.78	7.79	24.9	1.9	8.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.67764550041155	5.31534778722582	-100	-100	-100	-100	-100
C220860504	 220860-50-4	CP-457920	CP-457920	GABRAx [ GABRA1 GABRA5 GABRA6 ]	Pharma Class 4.155	Pharmaceutical	632	20	0.032	20	0.032	23	1	0.043	3.74	7.7	4.9	0.85	3	0.29	1.1	16	4	3.8	3.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0923	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0923	0	0	0	0	0	0	0	0	0	0	1.91875948732894	-5	3.86	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.49	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.02	0.282	1.1	0.513	1.43	0.892	0.742	0.426	20.8	6.25	1.81	2.21	47.4	4.28	34.7	NA	NA	NA	100	100	100	100	100	100	100	100	66	200	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2212671	 2212-67-1	Molinate	Molinate	cyp19a1 (?)	thiocarbamate	Herbicide	736	7	0.0095	7	0.0095	24	0	0	4.21	4.9	4.5	0.21	3	0.29	0.28	6.4	0.66	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.45893667900541e-10	NA	2.551	1	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.36	0.29	4.62	2.62	3.25	2.3	0.102	0.114	13.6	11.5	1.21	3.81	11.7	2.79	12.2	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C221246124	 221246-12-4	Fandosentan potassium salt	Fandosentan potassium salt	EDNRA	Pharma Class 4.289	Pharmaceutical	633	48	0.076	5	0.0079	23	3	0.13	3.87	7.5	4.8	0.46	4.8	0.29	1.5	9.4	3.6	4.7	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.142	0	0	0	0	0	0	0	0	0	4.6e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.51e-06	0	NA	NA	NA	NA	NA	3.13708378485565	-0.6149907286597	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	72	1e+06	1e+06	1e+06	1e+06	38.5	1e+06	NA	NA	NA	1.41	0.128	4.39	6.91	1.04	5.78	0.372	0.52	30.2	0	1.5	16	18.2	57.1	6.86	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	75.9	91.1	100	75.9	91.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.12977907417808	-100	-100	-100	-100	-0.10020238314132	-100
C221671621	 221671-62-1	SR146131A	SR146131	CCKAR	Pharma Class 2.576	Pharmaceutical	632	129	0.2	3	0.0047	23	19	0.83	3.91	7.1	5.2	0.56	5.2	0.29	-0.063	6.5	3.1	4.1	5.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.329	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0195	0	0	0	0	0	0	2.41590232881591	-0.540237299118447	7.471	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0	0	0	0	1	0	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	57.1	1e+06	1e+06	37.3	1e+06	1e+06	2.97	1e+06	NA	NA	NA	1.21	0.178	5.62	1.95	2.91	0.628	1.9	26.8	13.9	9.98	32.9	5.47	7.65	63.6	13.1	NA	NA	NA	100	100	100	100	100	100	100	100	169	6.25	64.8	77.7	0.33	64.8	77.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-2.58277834630003	-100	-100	-1.39735184163471	-100	-100	2.3594182905794	-100
C22224926	 22224-92-6	Fenamiphos (Phenamiphos)	Fenamiphos	ACHE	phenyl phosphamide sulfide	Insecticide	737	22	0.03	22	0.03	24	1	0.042	4.32	7.7	5.1	0.31	3	0.29	2.6	16	3.4	4.9	4.9	0	0	0	0	0	0.000338	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000336	0	0	0	0	0	0	0	0	0	0.000338	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000336	0	0	0	0	0	0	0	0	0	9.14135875203398	-5	2.907	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.000338	0.000338	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.1	35.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.81	0.0354	6.51	0.956	2.53	1	0.277	0.113	18.7	33.8	0.892	2.33	6.7	0.786	15.1	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.9616367737696	-100	-100	-100	-100	-100
C22248799	 22248-79-9	Tetrachlorvinphos; Gardona (cis-isomer)	Z-Tetrachlorvinphos	ACHE	phenyl phosphate halide	Insecticide	125	30	0.24	30	0.24	5	1	0.2	3.84	6.6	4.6	0.5	3	0.29	1.2	12	2.8	4.5	4.5	0	0	0	0	0	0.0077	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00289	0.000198	0	0	0.264	0	0	0	0	0	0	0.0077	0	0	5.76e-07	0	0	0	0	0	0	0	0	0	0	0	0.00289	0.000198	0	0	0.0986	0	0	0	0	0	0	10.8978749460418	7.25108330630405	3.558	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0077	0.0077	0	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.8	6.23	1e+06	1e+06	1e+06	14.2	1e+06	NA	NA	NA	0.49	7.62	14.5	0.792	1.91	0.742	0.227	0.876	49.8	25.9	10.7	7.84	3.55	79.9	39.9	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.55138567188125	7.8032426450883	-100	-100	-100	7.39862160194261	-100
C22260511	 22260-51-1	Bromocriptine mesylate	Bromocriptine mesylate		Pharma Class 4.205	Pharmaceutical	125	21	0.17	21	0.17	5	1	0.2	4.7	6.2	5.4	0.47	3	0.29	0.21	11	1.5	5.4	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.256	0	0	0	0	0	0	0	0	0	4.23e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.14e-06	0	0	0	0	0	0	0.303593405176206	7.80496035188046	3.487	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.8	1e+06	NA	NA	NA	0.487	1.53	1.33	0.248	0.84	0.135	0.345	0.675	9.13	1.6	0.716	3.61	9.79	71.8	12.7	NA	NA	NA	100	100	100	100	100	100	100	100	22.3	67	25.6	30.8	13.4	25.6	30.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.80496035188046	-100
C2231574	 2231-57-4	Thiocarbazide (Carbonothioic dihydrazide)	Thiocarbazide		thiourea	Chemical reactant (pesticides); veterinary medicine	125	6	0.048	6	0.048	5	1	0.2	4.3	9	4.4	0.082	3	0.29	1.8	21	4.7	4.4	4.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.045	0	0	0.00321	0	0	0	0	0	0	0	2.96e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.2e-06	0	0	0	0	0	0	0	0	0	0	1.44649119982993e-16	-5	-1.457	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.9	47.1	1e+06	50.2	1e+06	1e+06	1e+06	NA	NA	NA	1.17	0.406	3.24	3.41	2.83	3	0.0277	0.232	18.9	18.7	8.18	43.1	13	3.42	5.11	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.52386294518599	-100	-100	-100
C2243621	 2243-62-1	1,5-Naphthalenediamine	1,5-Naphthalenediamine		naphthalene amine	Chemical reactant	632	36	0.057	4	0.0063	23	4	0.17	3.71	5.8	4.8	0.61	4.6	0.29	-0.28	4.1	2.1	3.9	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0.141	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.82354041341477	1.95314889828167	1.119	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	9.03	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.21	89.2	6.36	3.04	0.685	4.38	0.279	0.116	12	3.7	0.548	1.72	15.9	1.1	20.5	NA	NA	NA	100	30	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	1.95314889828167	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2244215	 2244-21-5	Potassium dichloroisocyanurate (s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dichloro-, potassium salt)	Potassium dichloroisocyanurate		triazinone	Sanitizer	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.66636544501992e-14	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.326	0.365	5.83	1.61	0.965	0.782	0.155	0.0477	2.47	1.48	1.09	14.4	9.41	3.33	9.05	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C22781233	 22781-23-3	Bendiocarb	Bendiocarb	ACHE	phenol ethoxylate carbamate	Insecticide	736	26	0.035	3	0.0041	24	3	0.12	3.73	7.3	4.6	0.4	4.3	0.29	2.3	10	3.5	3.7	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0775	0	0	0	0	0	0	0	0	0	6.08e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0111	0	0	0	0	0	0	0	0	0	6.9252005040597	1.06079023911455	1.625	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	26.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.62	0.412	4.28	0.61	1.44	1.99	0.0273	0.126	18.5	37	4.63	4.19	4.93	4.47	5.43	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.06079023911455	-100	-100	-100	-100	-100
C22839470	 22839-47-0	Aspartame	Aspartame		phenyl amide amine carboxylic acid	Sweetening Agents	125	2	0.016	2	0.016	5	0	0	4.36	4.9	4.6	0.43	3	0.29	0	6.6	0.58	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.12	0	0	0	0	0	0	0	0	0	1.98e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.12	0	0	0	0	0	0	0	0	0	0.894683077441023	5.6895929055936	-1.093	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.0524	0.203	1.05	0.723	1.38	0.752	0.122	0.391	7.19	41	1.57	6.77	24.1	3.28	9.96	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	95.9	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.6895929055936	-100	-100	-100	-100	-100
C22915737	 22915-73-7	Hexane-1,6-diyl dibenzoate	Hexane-1,6-diyl dibenzoate		phenyl carboxylate	unknown	632	12	0.019	0	0	23	3	0.13	4.3	5.3	4.5	0.19	4.8	0.29	1	1.7	0.97	4.7	4.8	0.0011	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000403	0	0	0	0	0	0	0	0	0.113	0	0	0	0	0	0	0	0	4.81e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.72e-06	0	0	0	0	0	0	0	7.8387543864765	-0.423277165092166	4.523	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0011	0	0	1	0	0	1	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	39.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.9	1e+06	1e+06	1e+06	NA	NA	NA	8.24	0.0643	43	3.68	19.9	1.95	3.02	0.401	18.1	12.4	3.26	35.7	3.62	2.47	7.95	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-0.690542342998402	-100	-100	-100	-100	-100	-100	-100	-100	-0.15601198718593	-100	-100	-100
C2303175	 2303-17-5	Tri-allate (Triallate)	Tri-allate	cyp19a1 (?)	thiocarbamate	Herbicide	736	73	0.099	1	0.0014	24	13	0.54	3.92	5.6	4.6	0.066	4.5	0.29	1.8	3.8	1.7	3.8	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.67	0.41	5.84	2.42	16.9	3.87	0.305	1.52	18.8	11.9	0.914	7.39	14.1	7.72	13.5	NA	NA	NA	100	100	100	100	100	100	100	100	58.1	58.1	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C23031369	 23031-36-9	Prallethrin (Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-propynyl)-2- cyclopenten-1-yl ester)	Prallethrin	Ion channel Na	pyrethroid ester	Insecticide	737	86	0.12	7	0.0095	24	12	0.5	4	6.1	4.6	0.35	4.6	0.29	1.1	5	2.1	4.5	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.00364041720984	-0.17529188207307	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	52.9	1e+06	NA	NA	NA	1.44	0.579	3.17	4.63	8.33	4.11	1.22	0.995	17.9	13	2.28	4.21	10.6	57.3	42.9	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.2	91.5	24.9	76.2	91.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.17529188207307	-100
C23089261	 23089-26-1	Levomenol ((-)-alpha-Bisabolol)	Levomenol		alcohol ter alkene cyclo	flavor and fragrance agent	125	7	0.056	7	0.056	5	0	0	4.17	4.8	4.5	0.31	3	0.29	-0.55	6	0.59	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.121	0	0	0	0	0	0	0	0	0	0	6.03e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.121	0	0	0	0	0	0	0	0	0	0	11.0395704829425	7.04485240934555	4.5	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	12	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.57	4.67	11.6	5.25	8.04	7.57	8.61	5.45	41	9.7	2.11	15.4	5.46	2.71	8.91	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.04485240934555	-100	-100	-100	-100	-100	-100
C230954093	 230954-09-3	CP-544439	CP-544439	ADAMx  MMPx [ MMP2 MMP3 MMP13 ]	Pharma Class 4.43	Pharmaceutical	632	18	0.028	18	0.028	23	0	0	4.28	8.1	5.2	0.71	3	0.29	1.2	17	3.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0651	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0651	0	0	0	0	0	0	0	0	0	0	4.29873577918277	-5	0.933	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	10.9	0.341	4.7	0.311	4.25	0.248	0.871	0.227	18.7	4.79	6.56	3.75	0.913	4.51	18	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2310170	 2310-17-0	Phosalone (Phosphorodithioic acid, S-[(6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl]O,O-diethyl ester)	Phosalone	ACHE	benzoxazolone thiophosphate halide	Insecticide	736	79	0.11	21	0.029	24	11	0.46	4.16	6.8	4.9	0.52	4.6	0.29	0.82	7.4	2.6	3.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0468	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.9e-07	0	0	0	0	0	0	0	0	0	0	0.744848614895506	0.264907307764483	4.475	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	32.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.42	0.44	5.81	1.36	9.54	3.38	1.69	0.334	56.4	13.3	1.77	3.99	8.04	12.4	16.2	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.264907307764483	-100	-100	-100	-100	-100	-100
C23103982	 23103-98-2	Pirimicarb	Pirimicarb	ACHE	diazine amine carbamate	Insecticide	736	11	0.015	11	0.015	24	1	0.042	4.3	6	4.8	0.42	3	0.29	0.81	10	1.7	5.3	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.017140682574171	NA	2.085	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.75	0.0642	6.5	0.442	2.97	0.811	1.97	0.12	4.47	4.39	1.15	1.05	39.7	2.6	8.1	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2312358	 2312-35-8	Propargite (omite technical)	Propargite	Mitochondria	phenyl ether sulfate yne	Insecticide	736	105	0.14	2	0.0027	24	17	0.71	3.72	6.2	4.9	0.37	5.1	0.29	0.46	3.8	2.5	4.7	6.2	0.000261	0	0	0	0	0	0	0.0245	0.33	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.057	0	0.000261	0	0	0	0	0	0	0.0245	0.0348	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.057	0	0	0	0	14.6	0	18.505233127905	2.6780270199392	4.227	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.33	0.329739	0	0	0	0	1	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.03	1e+06	1.08	1.37	8.57	NA	NA	NA	4.46	0.253	2.78	0.741	4.16	0.304	0.538	4.6	12.7	8.16	17.5	5.45	50.9	71.5	105	NA	NA	NA	100	100	100	100	100	100	100	100	4.8	4.8	76.7	92	6.25	76.8	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.64529414950428	-100	3.14137671605094	3.82372695934406	1.10171025485752
C23135220	 23135-22-0	Oxamyl (Vydate)	Oxamyl	ACHE	carbamate	Insecticide	736	11	0.015	1	0.0014	24	3	0.12	4.29	5.5	5	0.47	4.6	0.29	-0.041	3.4	1.3	4.5	4.6	0.00108	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.163	0	0	0	0	0	0	0	0	2.51e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00751	0	0	0	0	0	0	0	3.37514613293651e-16	-5	0.587	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00108	0	0	0	0	1	1	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	37.3	50.7	39.5	1e+06	1e+06	1e+06	NA	NA	NA	0.328	0.631	1.16	3.91	2.68	0.479	0.109	0.429	8.01	26.1	28.6	59.5	16	3.43	4.56	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	82.5	99	25	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.187370669521912	0.55797334646245	-100	-100	-100
C23184669	 23184-66-9	Butachlor	Butachlor		phenyl acetanilide chloro	Herbicide	737	102	0.14	13	0.018	24	17	0.71	3.87	6.9	4.6	0.14	4.6	0.29	1.8	7.7	3	4.2	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.174	0	0	0	0.125	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.24	0	0	0	0	0	0	0	0	0	0	0.0136918978669899	-5	4.226	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0	0	0	0	1	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	52.1	0.145	1e+06	1e+06	1e+06	1e+06	37.2	1e+06	NA	NA	NA	4.57	0.258	2.28	0.0956	3	0.667	1.56	29.7	20.7	9.1	1.5	4.32	4.1	61.3	6.96	NA	NA	NA	100	100	100	100	100	100	100	100	0.171	4.77	76.7	92	15.6	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.693628653872692	-100	-100	-100	-100	-100	0.359732623744558	-100
C2321075	 2321-07-5	Fluorescein	Fluorescein				123	16	0.13	16	0.13	5	0	0	4.3	7.1	5	0.4	3	0.29	1.5	14	2.8	NA	NA	0	0.0562	0.0651	0	0	0	0	0	0	0	0.0894	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0199	0	0	0.0562	0.0651	0	0	0	0	0	5.18e-06	0	0.0894	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0199	0	NA	NA	NA	NA	NA	17.176401918292	6.34221873981519	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.0651	0.0651	1	0	0	1	0	0	1	13 Weak active or BAI other	0	0	14.3	9.75	22.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	23.8	1e+06	1e+06	1e+06	1e+06	8.34	1e+06	62.6	91.3	60.7	-2.26	-0.854	-18.1	-9.18	1.59	0.366	0.0521	0	30.2	14.3	1.12	21.7	15.4	78.3	10.7	50	50	50	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	5.69981709787784	6.26842127700026	5.02689715074881	-100	-100	-100	-100	-100	-100	-100	-100	6.527244713238	-100	-100	-100	-100	8.18871346021106	-100
C23386529	 23386-52-9	Sodium 1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulfonate	Dicyclohexyl sodium sulfosuccinate		sulfuric acid alkyl carboxylate	surfactant; processing aid	125	7	0.056	7	0.056	5	0	0	4.23	5.5	4.8	0.46	3	0.29	0.15	8.6	1.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.26	0	0	0	0	0	0	0	0	0	0	0.574591357491515	8.97480066422952	2.239	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.98	7.41	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.979	3.42	1.94	0.782	1.43	0.702	0.172	0.176	28.1	87.2	0.863	2.91	23	6.91	1.54	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	7.41	75.8	91	100	75.8	91	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.62889641389495	8.32070491456409	-100	-100	-100	-100	-100
C23422539	 23422-53-9	Formetanate hydrochloride	Formetanate hydrochloride	ACHE	phenyl amine carbamate	Insecticide	736	30	0.041	1	0.0014	24	5	0.21	3.84	6.1	4.7	0.45	4.5	0.29	1.1	5.6	2.3	3.7	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.706448693565075	-5	1.839	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	70	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.871	0.57	8.43	0.994	0.945	0.388	0.439	0.176	8.74	26.9	1.34	6.42	4.47	2.57	6.59	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2353459	 2353-45-9	FD   C green No. 3 (C.I. Food Green 3, disodium salt)	FD C Green No. 3		phenyl sulfuric acid dye	Dye	125	14	0.11	14	0.11	5	0	0	4.37	5.7	5.1	0.32	3	0.29	-0.22	9.1	1.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.328	0	0	0	0	0	0	0	0	4.74e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.328	0	17.2	0	16.2	8.6	7.06409887523141	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0	0	0	0	0	1	0	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	31	1e+06	1e+06	10.9	1e+06	10.9	NA	NA	NA	5.37	0.927	11.4	1.63	8.62	1.55	0.831	0.254	1.84	26.8	0.934	1.95	38.2	3.79	72.4	NA	NA	NA	100	100	100	100	100	100	100	100	1.63	44	50.6	60.7	43.6	50.6	60.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.75580644488738	-100	7.79127697165718
C23564058	 23564-05-8	Thiophanate-methyl (Thiophanate M)	Thiophanate-methyl	Tubulin	benzimidazole carbamate	Fungicide	736	30	0.041	3	0.0041	24	4	0.17	3.86	5.8	4.7	0.41	4.6	0.29	0.6	4.2	2	4.1	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.82213787856278e-06	NA	3.39	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.357	0.32	0.621	1.12	2.18	0.729	1.14	0.232	7.9	14.2	2.96	6.14	26.7	4.95	11.2	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C23564069	 23564-06-9	Thiophanate (Thiophanate ethyl) (Diethyl 4,4'-o-phenylenebis(3-thioallophanate))	Thiophanate	Tubulin	benzimidazole carbamate	Fungicide	130	11	0.085	11	0.085	5	1	0.2	4.38	6	4.9	0.7	3	0.29	0.46	10	1.7	4.9	4.9	0.0112	0	0	0	0	0	0	0.0273	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0695	0	0	0	0	0	0	0	0	3.6e-06	8.4e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0318	0	0	0	0	0	16.1	0	4.31904463812904e-08	7.01212688704311	3.81	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0273	0.0161	0	0	0	0	1	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	21.2	7.97	1e+06	1e+06	NA	NA	NA	13.3	0.956	5.52	2.09	0.429	2.98	0.314	1.29	7.21	3.07	2.12	54.7	40	6.48	4.88	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.80363994289882	7.2206138311874	-100	-100
C23593751	 23593-75-1	Clotrimazole	Clotrimazole	Yeast 14 demethylase	conazole (imidazoles)	Fungicide	632	121	0.19	9	0.014	23	21	0.91	3.73	7.4	4.9	0.44	4.8	0.29	1.6	9	3.7	4.3	5.8	0	0	0	0	0	0.0637	0	0	0.0786	0	0	0	0	0	0	0	0	0	0	0	0	0.0416	0	0	0	0	0	0	0	0	0	0.0969	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.04e-07	0.0416	0	0	0	0	0	0	0	0	0	0.423259435187486	-5	5.421	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.0786	0.0786	0	0	1	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	56.6	0.723	0.308	1e+06	1e+06	1e+06	8.5	30.1	NA	NA	NA	1.51	-0.0458	8.62	2.06	3.81	-0.169	15.6	28.3	32.8	31.4	4.09	3.24	5.07	69.7	57.9	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	17.1	20.6	25	17.1	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.23238259157688	5.37070303401969	-100	-100	-100	-100	2.1356552117832	0.258393538238892
C23779320	 23779-32-0	1-[3-(Triethoxysilyl)propyl]urea (Urea, [3-(triethoxysilyl)propyl]-)	1-[3-(Triethoxysilyl)propyl]urea		sulfuric acid alkyl urea	Chemical auxiliary agent	632	1	0.0016	1	0.0016	23	0	0	8.93	8.9	8.9	0	3	0.29	NA	20	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.2705200651661e-11	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	11.1	1.26	18.4	13.2	13.9	14.8	0.256	15.5	13.8	2.28	0.477	1.52	0.755	4.64	0.467	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2385855	 2385-85-5	Mirex (Dodecachlorooctahydro-1,3,4-metheno-1H-cyclobuta(cd)pentalene)	Mirex		polychloro-bicycle	Insecticide	632	5	0.0079	0	0	23	3	0.13	4.27	5.9	5.8	0.11	5.4	0.29	-0.41	1.8	1.6	4.9	5.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.6863131273914	NA	6.781	2	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.03	0.0351	5.71	0.782	0.56	2.08	0.299	0.184	9.64	8.69	1.64	9.55	14.3	8.29	8.03	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2386870	 2386-87-0	3,4-Epoxycyclohexylmethyl 3,4-epoxycyclohexanecarboxylate (7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 7-oxabicyclo[4.1.0]hept-3-ylmethyl ester)	3,4-Epoxycyclohexylmethyl 3,4-epoxycyclohexanecarboxylate		carboxylate epoxide	Pesticide stabilizer; diluent	125	3	0.024	3	0.024	5	0	0	3.83	4.8	4.2	0.5	3	0.29	0.37	6.3	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.40390434448436	5.09306750505553	1.458	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	67.1	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	22.4	1.5	5.21	1.92	1.89	1.39	0.395	0.189	9.58	4.48	20.1	26.1	9.02	6.56	3.27	NA	NA	NA	30	100	100	100	100	100	100	100	200	200	96.5	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.09306750505553	-100	-100	-100	-100
C2390605	 2390-60-5	Basic Blue 7 (Ethanaminium, N-[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthalenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, chloride)	Basic Blue 7		aniline dye	Dye	125	41	0.33	11	0.088	5	5	1	4.25	7.9	6	1	5.9	0.29	-0.22	6.9	3.7	4.7	7	0	0.0796	0	0	0	0	0	0.0203	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0304	6.61e-05	0.000587	6.51e-05	0	0	0	0	0.0203	0.146	0	6.51e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0304	0	71	0	24.6	35.5	0.324074122778882	0.727415805140848	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	4	0.0796	0.0796	1	0	0	0	1	1	1	13 Weak active or BAI other	0	0	1e+06	9.67	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	56.4	1e+06	0.0748	0.28	0.148	NA	85.3	NA	0.221	-0.474	1.49	8.54	1.85	-2.95	16.2	9.5	8.08	4.89	41.2	1.97	35.6	83.1	116	NA	49.8	NA	100	100	100	100	100	100	100	100	0.819	0.819	76.3	91.5	0.388	76.3	91.5	-100	-3.6289784613158	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-4.55866069976215	-100	4.24218747690922	3.31798014893309	4.26455056093988
C2392394	 2392-39-4	Dexamethasone sodium phosphate	Dexamethasone sodium phosphate	NR3C1	steroid G	Pharmaceutical	582	26	0.045	18	0.031	19	2	0.11	4.82	8.5	6.5	0.86	5	0.29	0.4	12	3.7	4.6	5.4	0.00854	0	0	0	0	0	0	0.231	0	0	0	0	0	0	0	0	0	0	0.0929	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.32	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.8	0	8.4653768722499	5.06684725283247	1.75	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.231	0.22246	0	0	1	0	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.4	1e+06	1e+06	1e+06	1e+06	1e+06	0.0142	1e+06	1e+06	NA	NA	NA	6.33	6.6	3.99	6.68	1.61	0.918	26.9	24	3.09	2.18	4.49	22.3	28.2	1.57	26.6	NA	NA	NA	100	100	100	100	100	100	100	100	188	188	38.3	46	92.1	38.3	0.368	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.343238698589442	-100	-100	-100	-100	-100	9.79045580707549	-100	-100
C23950585	 23950-58-5	3,5-Dichloro(N-1,1-dimethyl-2-propynyl)benzamide (Pronamide) (Propyzamide)	Propyzamide		phenyl amide halide	Herbicide	736	21	0.029	21	0.029	24	1	0.042	4.26	6.6	4.6	0.31	3	0.29	1.1	12	2.4	5.6	5.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.672501552491781	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	9.3	0.692	1.49	1.43	1.78	1.25	0.277	0.0867	8.25	7.28	0.84	3	15.2	3.19	12.8	NA	NA	NA	100	100	100	100	100	100	100	100	3.59	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2396681	 2396-68-1	4-tert-Butylbenzenethiol	4-tert-Butylbenzenethiol		phenyl alkyl sulfide	Pharmaceutical intermediate	125	9	0.072	9	0.072	5	1	0.2	4.42	6.8	4.6	0.32	3	0.29	1.2	13	2.3	4.6	4.6	0.0284	0	0.115	0	0	0	0	0	0	0.0103	0.00981	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.329	0	0	0	0	0	0	0.0103	0.00981	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	66	0	22	13.7731826407644	8.39160833891531	3.661	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.115	0.0866	1	0	0	1	1	0	0	13 Weak active or BAI other	0	0	0.487	0.17	8.52	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.4	1e+06	1e+06	33.4	1e+06	1e+06	1e+06	96.5	100	98.7	1.01	0.243	0.785	0.669	0.578	0.953	0.212	0.074	33.3	12.5	7.54	64.3	17.1	20.6	4.85	50	50	50	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	10.7175174748574	12.2800461785993	6.46862587633914	-100	-100	-100	-100	-100	-100	-100	-100	6.36306063185708	-100	-100	6.12879153292361	-100	-100	-100
C2409554	 2409-55-4	2-tert-Butyl-4-methylphenol (2-(1,1-Dimethylethyl)-4-methyl-phenol) (Phenol, 2-(1,1-dimethylethyl)-4-methyl-)	2-tert-Butyl-4-methylphenol		phenol alkyl	Chemical reactant	125	18	0.14	0	0	5	2	0.4	3.94	4.9	4.4	0.52	4.6	0.29	0.064	1	0.97	4.6	4.6	0.00449	0	0	0.0104	0	0	0	0	0	0	0	0	0	0	0.0717	0	0.00904	0	0	0	0.00204	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	22.2040672369129	1.25140103023746	3.216	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0104	0.00591	0	1	0	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	13.6	1e+06	12.5	1e+06	1e+06	1e+06	26.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.41	0.595	56.4	7.01	34.4	6.41	6.57	0.283	31.7	2.89	3.71	10.4	18.5	26.4	16	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	1.45068039637111	-100	1.57589632225189	-100	-100	-100	0.727626372089374	-100	-100	-100	-100	-100	-100
C24157811	 24157-81-1	2,6-Diisopropylnaphthalene	2,6-Diisopropylnaphthalene		napthalene	Pesticide ingredient; solvent; natural product	125	7	0.056	7	0.056	5	1	0.2	4	5	4.6	0.5	3	0.29	-0.17	6.8	0.99	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.195	0	0	0	0	0	0	0	0	0	0	5.93e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.1	0	0	0	0	0	0	0	0	0	0	14.7385957188274	7.10545822198953	6.104	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.51	0.637	0.913	4.31	2.93	0.966	0.2	0.268	39	11.1	2.04	10.5	-11.6	3.26	4.57	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.10545822198953	-100	-100	-100	-100	-100	-100
C2416946	 2416-94-6	2,3,6-Trimethylphenol	2,3,6-Trimethylphenol		phenol alkyl	Chemical reactant; flavoring agent	632	8	0.013	3	0.0047	23	2	0.087	4.27	5.9	5.2	0.81	4.8	0.29	-0.24	3.6	1.6	4.6	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	20.7618358878698	NA	2.248	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.49	0.287	11.9	1.98	2.45	3.91	1.91	0.509	10.1	5.88	2.35	2.99	6.48	6.78	6.25	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C24169026	 24169-02-6	Econazole nitrate	Econazole nitrate	Sterol synthesis	conazole	Fungicide	125	30	0.24	12	0.096	5	4	0.8	4.37	7	5.2	0.89	4.5	0.29	0.66	8.4	2.6	4.3	4.8	0	0.0366	0.0473	0	0	0	0	0	0	0.0473	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0675	0	0.0126	0.0825	0	0	0	0	0	0	0.0825	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00327	0	0	0	0	0	1.51676918749129	2.87030480534827	5.653	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0473	0.0473	1	0	0	0	1	0	1	13 Weak active or BAI other	0	0	0.312	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	19.2	1e+06	1e+06	28.7	11.2	62.1	NA	NA	1.95	0.625	2.1	6.36	0.937	2.01	16.4	0.426	14.7	4.71	22.7	4.79	5.6	42.1	54.1	50	NA	NA	100	100	100	100	100	100	100	100	7.41	200	38.3	46	6.25	38.3	46	6.14031301159568	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.71249890238195	-100	-100	1.1156946643022	2.51271264311325
C2425061	 2425-06-1	Captafol	Captafol				736	99	0.13	5	0.0068	24	20	0.83	3.93	7	5	0.45	5.2	0.29	0.76	6.4	3.1	4.2	5.9	0	0	0	0	0	0	0	0	0.00466	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.146	0	0	0	0	0	0	0	0	0	1.99e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00517	0	NA	NA	NA	NA	NA	0.0592552198490132	-1.41215920531546	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00466	0.00466	0	0	0	0	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	50.5	1e+06	20.7	50.1	NA	NA	NA	4.57	0.565	1.75	1.1	1.46	2.18	0.886	6.98	6.21	2.19	8.28	41.2	7.14	92.3	62	NA	NA	NA	100	100	100	100	100	100	100	100	1.06	1.06	76.7	92.5	25	76.7	92.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.85744712621666	-100	-0.53338967817409	-1.84564081155564
C2425776	 2425-77-6	2-Hexyl-1-decanol	2-Hexyl-1-decanol		alcohol pri	Pesticide inert	125	8	0.064	8	0.064	5	1	0.2	3.83	5.4	4.6	0.58	3	0.29	0.015	8.1	1.5	4.1	4.1	0.0204	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.234	0	0.0115	0	0	0	0	0	0.00833	0	0	0	4.86e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.231	0	0.0115	0	0	0	0	0	0	0	0	0	0	6.6048374656987	-5	5.176	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.0204	0	0	1	1	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	13.4	1e+06	1e+06	1e+06	1e+06	4.33	1e+06	4.15	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.335	28.1	1.83	9.29	2.26	10.9	51.5	0.54	20.2	0.774	1.46	1.72	1.6	15.2	7.18	NA	NA	NA	100	30	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	6.93145921393164	-100	-100	-100	-100	8.60863372412958	-100	-100	-100	-100	-100	-100	-100	-100
C2426086	 2426-08-6	Butyl glycidyl ether (n-Butyl glycidyl ether) (Oxirane, (butoxymethyl)-)	Butyl glycidyl ether		ether epoxide	Pesticide ingredient/plastics	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0.488236785757388	NA	0.713	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.717	0.295	4.2	1.29	1.73	1.31	11.8	1.6	7.01	1.37	4.6	8.4	4.21	1.96	11.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C24307264	 24307-26-4	Mepiquat chloride	Mepiquat chloride		quaternary ammonium salt	Herbicide	736	7	0.0095	7	0.0095	24	0	0	4.37	5.9	5	0.3	3	0.29	0.46	9.8	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.50469848813549e-10	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.33	0.615	3.63	1.2	1.92	1.7	0.667	0.0847	6.11	0.702	1.39	2.87	19.3	3.48	5.54	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	75.9	91.1	100	75.9	91.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2432873	 2432-87-3	SEBACIC ACID DI-N-OCTYL ESTER	Dioctyl succinate		carboxylate di	Plasticizer	632	2	0.0032	2	0.0032	23	0	0	4.16	5.8	5	1.2	3	0.29	0	9.7	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.5495167070773	4.50482944901243	8.311	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.39	0.992	6.16	2.09	1.83	33.1	0.951	0.486	14.3	4.28	2.24	4.26	13.9	10.4	14	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	4.50482944901243	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2433149	 2433-14-9	4-Cyclohexylcyclohexanol	4-Cyclohexylcyclohexanol		alcohol sec alkane cyclo	Chemical reactant	582	16	0.027	16	0.027	19	0	0	4.06	6.2	4.6	0.37	3	0.29	0.96	11	2.1	NA	NA	0.0621	0	0	0.0699	0	0.0415	0	0	0	0	0	0	0	0	0.00185	0	0.0122	0.000298	0	0	0.0108	0	0	0	0	0	0.0621	0	0	0.0699	0	0.0415	0	0	0	0	0	0	0	0	0.00185	0	0.0122	0.000298	0	0	0.0108	0	0	0	0	0	16	0	0	0	5.35	14.3776218528753	5.75485714453451	2.765	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	2	0.0699	0.0078	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	39.1	45.1	30.8	42.9	1e+06	1e+06	16	22.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	22.1	4	89.1	51.2	92.4	52	3.22	5.69	53.7	43.5	0.597	18.6	20.1	3.93	3.99	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	5.34161012414931	5.1296637811986	5.69585587815817	5.20391106419431	-100	-100	6.5883494794221	6.56975254008455	-100	-100	-100	-100	-100
C2440224	 2440-22-4	2-(2H-Benzotriazol-2-yl)-4-methylphenol (2-(2H-Benzotriazol-2-yl)-p-cresol) (Phenol, 2-(2H-benzotriazol-2-yl)-4-methyl-)	2-(2H-Benzotriazol-2-yl)-4-methylphenol		phenol alkyl benzotriazole	Plastics (UV stabilizer)	125	18	0.14	1	0.008	5	2	0.4	4.4	6	4.9	0.29	4.8	0.29	1.2	4.1	1.6	4.5	5.1	0.0638	0	0.00255	0	0	0.0278	0	0	0	0	0	0.00255	0	0	0	0	0	0	0	0	0	0	0	0.142	0	0	0.00633	0	0.00255	0	0	0	3.03e-06	0	0	0	0	0.00255	0	0	0	0	0	0	0	0	0	0	0	0.201	0	0	0	0	0	0	0	7.32551079692205	1.62055374149414	2.783	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0638	0	1	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	7.45	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.9	11.3	1e+06	2.93	1e+06	1e+06	1e+06	NA	NA	63.4	3.08	2.58	24.4	14.6	4.39	10.1	0.638	0.094	48.9	44.9	5.91	72.3	1.62	1.23	1.88	NA	NA	50	100	100	100	100	100	100	100	100	200	66.7	38.3	91.4	100	38.3	46	-100	-100	0.494221070235208	-100	-100	-100	-100	-100	-100	-100	-100	1.13005734993434	1.28984973503088	-100	3.56808681077614	-100	-100	-100
C2445774	 2445-77-4	2-Methylbutyl isovalerate	2-Methylbutyl isovalerate		carboxylate	flavor and fragrance agent	125	1	0.008	1	0.008	5	0	0	4.69	4.7	4.7	0	3	0.29	NA	5.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.364179050080126	NA	2.844	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.13	0.611	2.89	1.49	3.97	0.462	0.992	0.229	11.7	4.33	1.87	0.581	13	2.36	9.91	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2451629	 2451-62-9	1,3,5-Triglycidyl isocyanurate (1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(oxiranylmethyl)-) (Tris(2,3-epoxypropyl)isocyanurate)	Triglycidyl isocyanurate		triazinone epoxide	Epoxy hardener	632	64	0.1	2	0.0032	23	11	0.48	3.98	7	4.7	0.26	5	0.29	2.1	7.1	3.1	4.3	6.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.36902960974924e-09	NA	-0.13	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.33	0.564	3.75	-0.314	21.4	-0.924	0.135	0.326	9.19	3.97	3.78	23.8	10.6	2.62	6.36	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	6.25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C24549062	 24549-06-2	2-Ethyl-6-methylaniline (Benzenamine, 2-ethyl-6-methyl-) (2-Ethyl-6-methyl-phenylamine)	2-Ethyl-6-methylaniline		aniline	Chemical intermediate	125	5	0.04	5	0.04	5	0	0	4.03	4.4	4.2	0.25	3	0.29	-0.054	4.9	0.42	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00116	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00116	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.6044642906661	-5	2.027	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	35.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	124	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.15	59	8.72	22.6	1.5	1.78	9.25e-18	0.195	20.3	4.1	4.89	25.4	6.93	2.75	4.41	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	5.47667012331447	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2457014	 2457-01-4	Barium bis(2-ethylhexanoate) (Hexanoic acid, 2-ethyl-, barium salt)	Barium bis(2-ethylhexanoate)		organometallic	chemical catalyst	125	5	0.04	5	0.04	5	0	0	4.01	5	5	0.11	3	0.29	-0.78	7	1	NA	NA	0.0327	0.0817	0	0	0.000117	0	0	0	0	0	0	0	0	0	0	0	0	0.0749	0	0	0	0	0	0	0	0	0.0327	0.0817	0	1.32e-05	0.000117	0	0	0	0	0	0	0	0	0	0	1.13e-08	0	0.0749	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	2.91068793654681	6.92091036873827	2.743	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.0817	0.049	0	1	1	0	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.5	33.3	8.95	1e+06	10.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.52	15.7	3.31	46.5	27	67.7	10.7	95.3	4.27	6.7	1.54	4.42	15.3	4.82	10.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	7.29353148442202	5.57999084670458	7.5306601462332	-100	7.27945899759328	-100	-100	-100	-100	-100	-100	-100
C24602866	 24602-86-6	2,6-Dimethyl-4-tridecylmorpholine	Tridemorph		morpholine	Fungicide	632	50	0.079	1	0.0016	23	12	0.52	3.7	7.4	4.5	0.086	4.7	0.29	4	9.5	3.7	3.9	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00449806428044675	NA	5.311	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.94	0.252	13.1	1.3	7.3	2.11	2.36	2.61	13.6	7.39	1.36	2.07	7.78	1.49	6.57	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2465272	 2465-27-2	Auramine-O; Benzophenoneidum; C.I. Basic Yellow No. 2	Auramine hydrochloride		aniline-aniline [CN] alkylate	dye/disinfectant	125	27	0.22	27	0.22	5	1	0.2	3.88	6.7	5	0.66	3	0.29	0.5	13	2.8	4.7	4.7	0	0	0	0	0	0	0	0	0.322	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.018	0.00571	0	0	0	0	0	0	0	0	0.103	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.018	0.00571	0	0	0	0	0	0.465863731859989	-5	4.066	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.322	0.322	0	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.94	1e+06	1e+06	1e+06	1e+06	5.05	16.7	NA	NA	NA	1.44	0.132	6.01	1.01	3.79	1.21	1.14	2.92	28.4	0.946	1.5	7.17	1.29	44.9	88.4	NA	NA	NA	100	100	100	100	100	100	100	100	58.7	19.6	67.5	36.2	4.84	75.9	81	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.93351830828823	7.15786296006505
C2467029	 2467-02-9	bis(2-Hydroxyphenyl)methane	Bisphenol F				125	21	0.17	21	0.17	5	1	0.2	3.93	5.2	4.5	0.33	3	0.29	0.49	7.7	1.3	4.3	4.3	0.0528	0	0	0.102	0	0	0	0	0	0	0	0	0	0	0.000495	0.000115	0	0.059	0	0	0.0113	0	0	0	0	0	0.00426	0	0	0.00491	0	1.87e-06	0	0	0	0	0	0	0	0	0.000495	0.000115	1.09e-05	0.0821	0	0	0.0113	0	0	0	0	0	NA	NA	NA	NA	NA	19.9240839324987	5.96993475030623	NA	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	3	0.102	0.0492	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	26.4	40.6	31.7	11.7	1e+06	1e+06	22.9	23.6	44.2	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	13.4	14.5	44.9	91.5	70.6	68	0.128	0.238	73.9	40	17	9.57	12.7	8.49	9.68	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.92471356456831	5.28572010250699	5.65309539854423	7.13287367450083	-100	-100	5.55305315324638	6.527244713238	5.71284264553884	-100	-100	-100	-100
C24800440	 24800-44-0	Tripropylene glycol (Propanol, [(1-methyl-1,2-ethanediyl)bis(oxy)]bis-)	Tripropylene glycol		alcohol-2 alkoxy	Chemical intermediate	125	1	0.008	1	0.008	5	0	0	5.52	5.5	5.5	0	3	0.29	NA	8.6	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.366	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.366	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.822930847989449	9.15342879341495	0.851	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.961	0.543	92.1	0.619	6.87	0.523	0.555	0.0705	0.876	2.82	2.99	5.42	19	19.1	5.78	NA	NA	NA	100	100	10	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	9.15342879341495	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C24851987	 24851-98-7	Methyl (3-oxo-2-pentylcyclopentyl)acetate; Methyl 3-oxo-2-pentyl-cyclopentaneacetate	Methyl dihydrojasmonate		carboxylate ketone	flavor and fragrance agent	125	2	0.016	2	0.016	5	0	0	3.94	4.6	4.2	0.45	3	0.29	0	5.3	0.61	NA	NA	0	0	0	0	0	0	0	0.00814	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00814	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	17.3	0	4.82819975364287	5.35513867125767	2.335	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.00814	0.00814	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28	1e+06	1e+06	NA	NA	NA	3.69	0.789	3.6	1.25	1.57	0.694	0.142	1.02	4.82	5.21	4.86	22.3	50.2	2.57	3.22	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.35513867125767	-100	-100
C2491385	 2491-38-5	2-Bromo-4-hydroxyacetophenone (Ethanone, 2-bromo-1-(4-hydroxyphenyl)-)	2-Bromo-4-hydroxyacetophenone		phenol ketone	microbiocide	129	7	0.054	7	0.054	5	0	0	4.02	7.6	4.5	0.58	3	0.29	1.4	16	3.6	NA	NA	0.0168	0	0.0394	0	0	0	0	0	0	0	0.0394	0	0	0	0	0	0	0	0	0	0	0.0157	0	0	0	0	0.0168	0	0.0394	0	0	0	0	0	0	0	0.0394	0	0	0	0	0	0	0	0	0	0	0.0157	0	0	0	0	0	0	0	15.5	0	21.0985533665961	5.11813511194539	2.001	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	4	0.0394	0.0226	1	1	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	13.7	1e+06	1e+06	1e+06	1e+06	51.2	1e+06	1e+06	1e+06	1e+06	54.1	76.4	1e+06	1e+06	33.7	1e+06	1e+06	NA	69.7	NA	1.81	2.63	5.91	31.7	7.04	6.62	0.517	0.21	50	90.2	0.982	17.8	37.4	1.4	10.3	NA	50	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	5.76345410705755	-100	-100	-100	-100	4.94132685719176	-100	-100	-100	-100	5.28651899316049	4.51933012048872	-100	-100	5.08004548182845	-100	-100
C2492264	 2492-26-4	Sodium 2-mercaptobenzothiolate (2(3H)-Benzothiazolethione, sodium salt)	Sodium 2-mercaptobenzothiolate		benzothiazole	Chemical reactant/fungicide/disinfectant	125	7	0.056	0	0	5	2	0.4	3.95	4.8	4.3	0.4	4.5	0.29	0.13	1.3	0.89	4	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0565332946731687	NA	2.51	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.15	0.419	3.2	1.21	0.623	1.36	1.24	0.0243	7.06	15.5	0.59	5.84	4.69	4.13	15.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C249296433	 249296-43-3	CJ-013610	CJ-013610	ALOX5	Pharma Class 4.340	Pharmaceutical	632	80	0.13	2	0.0032	23	7	0.3	3.74	7.8	5.2	0.43	5.1	0.29	1.1	9.4	4.1	4.7	5.6	0	0.0655	0	0	0	0	0	0	0.0767	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0103	0.0129	0	0.000564	0	0	0	0	0	0	0.193	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0103	0.0129	0	48	0	8.03	24	0.349629488693175	1.16185695770573	3.51	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	4	0.0767	0.0767	0	1	1	0	0	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	31.7	1e+06	1e+06	17.1	1e+06	1e+06	1e+06	1e+06	13.3	0.95	1.31	NA	NA	NA	21.9	0.301	21.5	9.28	31.7	3.99	0.675	61	14.3	11.5	13.8	1.42	54.7	41.4	106	NA	NA	NA	100	100	100	100	100	100	100	100	66	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-1.3917733226386	-100	-100	-0.475399093536472	-100	-100	-100	-100	-0.584506738828078	4.36900395121752	3.89195999231427
C25057890	 25057-89-0	Bentazone (Bentazon) (Basagran)	Bentazone		phenyl carbamate sulfide	Herbicide	736	18	0.024	18	0.024	24	1	0.042	4.27	6.3	4.8	0.72	3	0.29	0.37	11	2	4.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.1363654376956	NA	1.747	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.27	0.23	1.24	1.46	2.53	1.33	0.899	0.292	6.78	6.85	1.06	3.05	5.54	3.63	8.02	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C25155184	 25155-18-4	Methylbenzethonium chloride (Benzenemethanaminium, N,N-dimethyl-N-(2-(3-(methyl -4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl) -, chloride)	Methylbenzethonium chloride		phenyl-phenyl [NCO]	Microbiocide	125	33	0.26	1	0.008	5	5	1	4.54	7	5.1	0.36	4.9	0.29	2.3	7.2	2.5	4.2	5.6	0	0.228	0.0517	0	0.0108	0	0	0	0.000173	0	0.0517	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000371	0	0	0.000592	0.0386	0	0	0	0	0	0.000173	0	0.0386	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000371	0	0	0	0	0	0	11.6737661083108	1.13769998527575	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	10	4	0.228	0.228	1	1	1	0	0	0	1	11 BAI low Z	1	0	1e+06	8.08	1e+06	1e+06	6.09	5.24	6.25	4.56	4.45	17.6	9.91	1e+06	1e+06	1e+06	1e+06	1e+06	14.2	24.3	NA	97.9	NA	18.8	53.7	61.9	338	35.5	52.6	66.6	91.7	10.6	11.9	2.53	5.69	1.84	50.8	53.3	NA	50	NA	10	100	10	100	10	100	100	100	200	200	38.3	20.6	1.56	34.1	46	-100	0.08061311244611	-100	-100	1.63551838113552	1.85869867537014	1.59701674223242	2.06506144287471	2.10131407361692	0.059946948612546	0.912654536322916	-100	-100	-100	-100	-100	0.931886790545508	0.134289149600663
C25155300	 25155-30-0	Dodecylbenzenesulfonic acid, sodium salt	Sodium dodecylbenzenesulfonate		phenyl sulfuric acid	Surfactant	632	126	0.2	3	0.0047	23	7	0.3	3.75	7	4.8	0.26	4.8	0.29	1.4	7.4	3.2	4.4	5.2	0	0.000432	0.0527	0	0	0	0	0	0	0	0	0.0527	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00048	0	0	0	0	0	0	0	0	0.00048	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.3012313849475	-0.750074570331915	4.87	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0527	0.0527	1	0	0	0	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	22.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40.2	1e+06	NA	NA	96.6	1.47	0.104	2.19	1.04	2.24	0.0214	23.5	0.0222	18.2	11.4	1.42	9.54	5.41	35.4	4.51	NA	NA	50	100	100	100	100	100	100	100	100	200	200	38.3	46	0.0244	77	46	-100	-100	-1.17003120665117	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.33011793401266	-100
C25168052	 25168-05-2	Chlorotoluene	Chlorotoluene		phenyl halide alkyl	Chemical reactant	125	2	0.016	2	0.016	5	0	0	4.76	5.3	5	0.39	3	0.29	0	7.8	0.53	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.199	0	0	0	0	0	0	0	0	0	0	0	6.38e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.199	0	0	0	0	0	0	0	0	0	0	0	0	6.79682461659848	8.35404007979277	3.13	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.14	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.328	10.6	4.07	4.74	3.75	12.3	52	0.329	2.21	0.795	1.65	13.2	17.5	3.72	9.01	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.35404007979277	-100	-100	-100	-100	-100	-100	-100	-100
C25265718	 25265-71-8	Dipropylene glycol (Propanol, oxybis-)	Dipropylene glycol		alcohol-2 alkoxy	antifreeze/solvent	632	2	0.0032	2	0.0032	23	0	0	4.69	4.9	4.8	0.15	3	0.29	-1.3e-14	6.5	0.21	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.923877698664178	NA	0.066	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.676	0.667	2.26	0.82	0.187	1.69	0.879	0.0697	8.79	4.76	1.43	7.08	11.8	8.93	14.2	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2528167	 2528-16-7	Monobenzyl phthalate	Monobenzyl phthalate		phthalate	Degradate of benzylbutyl phthalate (CASRN 85‐68‐7)	632	0	0	0	0	23	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.1947227401406	NA	3.093	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.35	0.284	5.23	0.434	2.8	0.346	0.162	0.233	2.89	3.23	2.86	22	1.18	4.48	5.19	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C25322694	 25322-69-4	Poly[oxy(methyl-1,2-ethanediyl)], .alpha.-hydro-.omega.-hydroxy-; PPG	Polypropylene glycol		alcohol-2	solvent/chemical reactant	125	1	0.008	1	0.008	5	0	0	7.15	7.2	7.2	0	3	0.29	NA	14	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.56267246199382	NA	-1.145	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.64	1.32	2.78	1.51	3.12	1.24	0.525	0.196	14	4.47	0.937	1.36	5.86	11.5	8.39	NA	NA	NA	50	50	50	50	50	50	50	50	14.8	14.8	5.67	6.81	15.8	5.67	6.81	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C253450098	 253450-09-8	CI-1041; PD 0196860; Co 200461	Besonprodil	GRIN2B	Pharma Class 4.86	Pharmaceutical	632	43	0.068	14	0.022	23	5	0.22	3.71	6.6	5.3	0.87	4.8	0.29	-0.3	6.3	2.9	3.8	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.94260172374682	NA	2.265	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.15	0.194	0.783	1.34	0.472	0.288	2.22	1.12	15.5	10.3	0.602	28	0.472	2.81	25.7	NA	NA	NA	100	100	100	100	100	100	100	100	66	66	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C25360105	 25360-10-5	tert-Nonyl mercaptan (7CI,8CI)	tert-Nonanethiol		sulfide alkyl	Chemical intermediate	125	1	0.008	1	0.008	5	0	0	4.3	4.3	4.3	0	3	0.29	NA	4.5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.2536664605352	NA	3.749	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.44	0.307	3.55	0.151	0.0463	0.732	0.184	0.587	8.83	5.99	3.76	13.9	21.6	6.86	7.14	NA	NA	NA	100	100	100	100	100	100	100	100	1.51	122	46.8	56.1	37.2	46.8	56.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C25496724	 25496-72-4	Glyceryl monooleate (9-Octadecenoic acid (9Z)-, monoester with 1,2,3-propanetriol)	Glyceryl monooleate		alcohol-2 carboxylate ene	Emulsifiers/Surfactant	125	12	0.096	12	0.096	5	1	0.2	3.97	5.1	4.3	0.42	3	0.29	0.58	7.1	1.1	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.65919300424838	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.86	0.151	1.28	0.542	1.16	2.44	0.165	0.394	4.43	0.881	2.54	9.36	2.86	18.1	10.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C25498491	 25498-49-1	Propanol, [2-(2-methoxymethylethoxy)methylethoxy]-	Tripropylene glycol monomethyl ether		alcohol pri alkoxy	Solvent	632	4	0.0063	4	0.0063	23	1	0.043	4.22	5.8	5.2	0.61	3	0.29	-0.36	9.7	1.6	5.8	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.716096669734763	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.75	0.186	3.7	2.36	2.48	0.433	0.661	0.116	9.68	0.86	1.36	2.42	4.94	2.69	4.35	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2550405	 2550-40-5	Dicyclohexyl disulfide (1,1'-disulfanediyldicyclohexane)	Dicyclohexyl disulfide		alkane sulfide	Flavor ingredient	632	57	0.09	0	0	23	13	0.57	3.76	5.1	4.6	0.13	4.5	0.29	-1.3	2.3	1.4	3.8	4.7	0.00483	0	0	0	0	0.00469	0	0	0	0	0	0	0	0	0.135	0	0	0	0	0	0	0.016	0	0	0	0	0	0	0	0	0	6.18e-06	0	0	0	0	0	0	0	0	0.019	0	0	0	0	0	0	0.00959	0	0	0	0	0	0	0	0	0	1.58640141749265	-5	4.161	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00483	0	0	1	0	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	29.9	1e+06	1e+06	1e+06	1e+06	1e+06	24.7	36.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.65	1.14	38.3	0.935	24.7	3.72	9.09	0.352	56.5	35.7	1.53	8.02	5.11	8.11	8.07	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	0.694094302316797	-100	-100	-100	-100	-100	1.44012990232229	-100	-100	-100	-100	-100	-100
C2554065	 2554-06-5	Cyclotetrasiloxane, 2,4,6,8-tetraethenyl-2,4,6,8-tetramethyl-	Cyclotetrasiloxane, 2,4,6,8-tetraethenyl-2,4,6,8-tetramethyl-		silicate	Chemical intermediate	125	14	0.11	14	0.11	5	0	0	4.3	6.3	4.8	0.69	3	0.29	0.68	11	2	NA	NA	0.0439	0	0	0	0	0.00506	0	0	0	0	0	0	0.000727	0	0.00106	0	0	0	0	0	0.00602	0.00732	0	0	0	0	0.0439	0	0	0	0	0.00506	0	0	0	0	0	0	0.000727	0	0.00106	0	0	0	0	0	0.00602	0.00732	0	0	0	0	NA	NA	NA	NA	NA	0.00254851145593081	6.29159167116178	5.513	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	3	0.0439	0	0	1	1	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	29	1e+06	32.9	49.6	1e+06	1e+06	35.6	1e+06	10.9	4.21	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	30.3	3.67	40.6	72.8	23.8	16.3	33.8	7.63	78.7	35.8	1.43	2.03	14.9	9.19	3.88	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	5.78525898031581	-100	5.59793228855052	4.98846212543028	-100	-100	5.48083460358972	-100	7.06191738165084	8.83514464743353	-100	-100	-100	-100	-100
C25550985	 25550-98-5	Phosphorous acid, diisodecyl phenyl ester	Diisodecylphenyl phosphite		phosphite alkyl	Stabilizer  (polymers)	125	8	0.064	8	0.064	5	1	0.2	3.98	5.7	4.2	0.36	3	0.29	1	9.2	1.7	4	4	0	0	0	0	0	0.000541	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0579	0	0	0	0	0	0	0	0	0	0	4.27e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0182	0	0	0	0	0	0	0	0	0	0	15.3289327420631	-5	10.479	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.000541	0.000541	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20.7	92	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.14	0.529	4.54	1.78	1.61	2.71	0.468	0.276	23.1	40.9	2.16	14.5	13.9	33.1	5.44	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.39894851344138	-100	-100	-100	-100	-100
C25606411	 25606-41-1	Propamocarb hydrochloride  (Previcur-N, technical)	Propamocarb hydrochloride	ACHE	carbamate	Insecticide	736	6	0.0082	6	0.0082	24	0	0	4.43	5.8	5	0.16	3	0.29	0.63	9.7	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.00075920482355e-08	NA	1.357	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.85	0.592	2.06	0.792	1.81	0.827	1.61	0.381	3.32	7	1.44	2.72	8.33	4.51	1.86	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C25638179	 25638-17-9	Butylnaphthalenesulfonic acid sodium salt	Butylnaphthalenesulfonic acid sodium salt		naphthalene sulfuric acid	Pesticide adjuvant/pesticide	125	8	0.064	8	0.064	5	0	0	4.04	5.7	5	0.42	3	0.29	-0.093	9.3	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.6873823825663	NA	2.659	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.183	0.703	1.62	1.01	0.856	0.666	0.242	0.159	13.3	5.52	1.35	9.65	11	2.09	10.3	NA	NA	NA	100	100	100	100	100	100	100	100	189	189	72.4	86.8	94.4	72.4	86.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C25812300	 25812-30-0	Gemfibrozil	Gemfibrozil	PPARA	phenol ethoxylate carboxylic acid	Pharmaceutical	125	8	0.064	8	0.064	5	0	0	4.06	5.1	4.5	0.24	3	0.29	0.39	7	1	NA	NA	0	0	0	0	0	0.00587	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.153	0	0	0	0	0	0	0	0	0	0	0.00587	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.153	0	0	0	0	0	0	0	0	0	0	16.0798100435536	5.51393926888622	3.749	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00587	0.00587	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.3	72.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.877	1.49	2.35	0.564	1.42	0.819	0.0248	0.0406	32.3	34.8	2.08	3.01	7.5	3.1	2.14	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.37922742948164	4.64865110829081	-100	-100	-100	-100	-100
C2593159	 2593-15-9	Etridiazole (Terrazole)	Etridiazole		thiadiazole ether halide	Fungicide	736	10	0.014	10	0.014	24	1	0.042	3.72	5.4	4.4	0.19	3	0.29	0.26	8	1.6	4.7	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0264	0	0	0	0	0	0	0	0	0	0	1.28e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0264	0	0	0	0	0	0	0	0	0	0	4.0316325664645e-09	-5	3.103	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	31.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.437	0.507	6.15	0.249	2.62	1.57	0.394	0.256	21.6	7.18	1.33	7.56	13.6	10.9	2.51	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C25956176	 25956-17-6	C.I. Food Red 17; 2-Naphthalenesulfonic acid, 6-hydroxy-5-[(2-methoxy-5-methyl-4-sulfophenyl)azo]-, disodium salt; FD C Red no.40	Allura Red C.I.16035		phenyl sulfuric acid dye	Dye	632	19	0.03	19	0.03	23	1	0.043	4.29	5.1	4.6	0.15	3	0.29	0.48	7.3	0.84	4.5	4.5	0	0	0	0.00135	0	0	0	0	0	0	0	0	0	0	0	0	0	0.119	0	0	0	0	0	0	0	0	0	0	0	0.00135	0	0	0	0	0	0	0	0	0	0	0	0	0	0.119	0	0	0	0	0	0	0	0	10.8	0	0	0	3.61	8.95118180657351	5.13705918701527	1.152	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	1	0.00135	0.00135	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	49.6	1e+06	45.1	40.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.66	1.74	36.8	21.4	32.7	40.1	0.0498	0.115	4.82	2.14	1.44	3.52	14.3	6.2	41.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	4.98846212543028	-100	5.1296637811986	5.29305165441693	-100	-100	-100	-100	-100	-100	-100	-100	-100
C26002802	 26002-80-2	Phenothrin	Sumithrin	Ion channel Na	pyrethroid ester	Insecticide	125	8	0.064	8	0.064	5	0	0	4.31	5.1	4.8	0.34	3	0.29	-0.37	7.2	0.81	NA	NA	0	0	0	0	0	0.0264	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00206	0	0	0	0	0	0	0	0	0	0	0.0264	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00206	5.95e-06	0	0	0	0	0	0	0	0	0	13.4070091362659	-5	6.297	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0264	0.0264	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.3	56.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.35	10.3	7.63	8.74	1.13	4.16	0.365	1.15	44.2	21.1	4.05	5.78	7.82	10.2	10.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.6299495568191	-100	-100	-100	-100	-100	-100
C26027383	 26027-38-3	Decaethylene glycol p-nonylphenyl ether (nonyl straight chain)	Polyoxyethylene(10)nonylphenyl ether		phenyl alkoxy	Preservative	125	29	0.23	3	0.024	5	3	0.6	4.34	6.7	5	0.33	5	0.29	1.1	5.9	2.3	4.9	5.1	0.0225	0.106	0	0	0	0	0	0.068	0.00136	0	0	0	0	0	0	0	0	0	0	0	0.0025	0	0	0	0.000663	0	0.00337	0	0	0	0	0	0	0.11	0.00465	0	0	0	0	0	0	0	0	0	0	0	0.0025	0	0	0	0.000663	9.42e-05	0	37.4	0	48.3	18.7	16.0677025869296	-5	5.083	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	4	0.106	0.0835	0	1	0	1	0	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	10.9	4.09	14.2	3.76	1e+06	1e+06	1.13	1e+06	1e+06	1e+06	0.21	6.74	3.72	NA	NA	NA	15.5	0.549	65.5	31.2	102	29.5	10.9	13	25.1	0.982	1.33	2.99	98	60.5	93.6	NA	NA	NA	100	100	30	100	30	100	100	100	80	8.89	38.3	46	1	30.7	36.8	-100	-100	-100	-100	-100	0.543850487720438	1.99911738973476	0.15119511800587	2.12401391723778	-100	-100	-100	-100	-100	-100	5.92507036240196	1.81077175543403	2.69314490355457
C26040517	 26040-51-7	Bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate (1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, bis(2-ethylhexyl) ester)	Bis(2-ethylhexyl) tetrabromophthalate		phthalate	Flame Retardant	125	4	0.032	4	0.032	5	0	0	4.46	4.9	4.6	0.23	3	0.29	0.098	6.4	0.41	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.92	0	9.22235501085501	6.438202821068	8.047	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.5	1e+06	1e+06	NA	NA	NA	0.454	1.55	1.77	2.91	0.17	0.616	0.172	0.577	9.21	2.82	2.25	2.97	47.1	2.69	13	NA	NA	NA	100	100	100	100	100	100	100	100	147	147	56.4	67.6	54	56.4	67.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.438202821068	-100	-100
C2610119	 2610-11-9	C.I. Direct Red 81 disodium salt	C.I. Direct Red 81 disodium salt				125	7	0.056	7	0.056	5	0	0	4.08	6.2	4.8	0.51	3	0.29	0.79	11	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	4.8267023434589	NA	2.401	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.85	0.751	8.97	1.05	6.74	0.758	0.245	0.285	5.96	8.22	1.63	1.27	7.97	13.8	49.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C26172554	 26172-55-4	5-Chloro-2-methyl-3(2H)-isothiazolone	5-Chloro-2-methyl-3(2H)-isothiazolone		thiazole one chloro	Biocide/Disinfectant	632	47	0.074	0	0	23	7	0.3	3.93	4.9	4.6	0.11	4.8	0.29	-1.4	0.2	0.95	3.8	5.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000205908282356139	NA	1.382	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.6	0.405	3.38	0.084	1.9	1.78	0.0772	0.0938	7.4	7.84	3.08	17	3.31	0.845	7.97	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C261947380	 261947-38-0	CP-532623	CP-532623	CETP	Pharma Class 4.58	Pharmaceutical	632	19	0.03	3	0.0047	23	2	0.087	3.95	6.8	4.8	0.46	5.1	0.29	0.64	5.6	2.8	4.5	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0619100138852438	-3.02748564227346	7.259	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	96.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.04	1.17	5.11	24.3	0.604	1.89	1.35	0.248	35.7	4.79	2.98	4	1.5	6.42	9.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-3.02748564227346	-100	-100	-100	-100	-100	-100
C26225796	 26225-79-6	Ethofumesate	Ethofumesate		phenyl sulfate alkoxy	Herbicide	736	31	0.042	31	0.042	24	1	0.042	4.13	5.6	4.5	0.25	3	0.29	1.1	9	1.5	4.7	4.7	0.00557	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0916	0	0.0364	0	0	0	0	0	0.00557	0	0	0	3.29e-05	5.33e-05	0	0	0	0	0	0	0	0	0	0	0	0	0.0916	0	0.0364	0	0	0	0	0	0	11.3	0	0	5.63	15.5864831181425	5.39489754181472	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.00557	0	0	0	1	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41.5	45.4	26.4	1e+06	1e+06	1e+06	1e+06	1e+06	53.5	NA	NA	NA	2.88	0.149	19.7	1.37	6.13	1.09	39.2	29.2	74.8	13.9	9.57	4.07	12.6	5.93	66.6	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.1	40.9	100	76.1	91.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.25316891744004	5.11982085291514	5.7772592340403	-100	-100	-100	-100	-100	5.42934116286342
C262376750	 262376-75-0	HMR1426	HMR1426				633	47	0.074	11	0.017	23	6	0.26	3.75	6.9	4.8	0.59	4.5	0.29	0.95	8.3	3.2	3.9	4.7	0.0234	0	0	0	0	0.183	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00241	0	0.06	0	0	0.0104	0	0	0	0	0.0908	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00241	0	0.0444	0	0	NA	NA	NA	NA	NA	0	3.85994290564965	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.183	0.1596	0	0	0	1	1	0	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.01	2.44	1e+06	0.832	1e+06	54.4	1e+06	NA	NA	NA	1.47	0.261	4.23	3.7	4.48	2.25	0.539	5.08	37.8	26	3.5	36	3.15	58.8	12.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.06283866679096	4.55604346236712	-100	6.5135475374339	-100	0.307341956006608	-100
C26264062	 26264-06-2	Benzenesulfonic acid, dodecyl-, calcium salt	Calcium dodecylbenzene sulfonate		phenyl sulfuric acid	Surfactant	125	20	0.16	20	0.16	5	0	0	4.2	6.5	5.3	0.58	3	0.29	0.33	12	2.3	NA	NA	0	0.00382	0.148	0	0	0	0	0	0	0	0.106	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00382	0.148	0	0	0	0	0	0	0	0.106	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	43.4	0	14.5	11.6814829598072	6.17668642712806	4.865	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.148	0.148	1	0	0	0	0	0	1	13 Weak active or BAI other	0	0	14.4	8.19	12.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	23.9	1e+06	55	99.2	99.3	0.786	3.04	1.99	5.37	1.5	3.01	9.7	0.114	10.7	9.36	1.26	3.95	3.2	58.1	14.3	25	25	25	100	100	100	100	100	100	100	100	100	100	38.3	46	6.25	38.3	46	5.68947115883414	6.52727263493419	5.86433612257539	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.62566579216852	-100
C2627954	 2627-95-4	1,3-Divinyltetramethyldisiloxane (Disiloxane, 1,3-diethenyl-1,1,3,3-tetramethyl-)	1,3-Divinyl-1,1,3,3-tetramethyl disiloxane		silicate	Chemical additive/chemical intermediate	125	1	0.008	1	0.008	5	0	0	4.91	4.9	4.9	0	3	0.29	NA	6.5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000385982182778245	NA	3.917	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.08	0.667	1.29	0.635	1.8	1.2	0.468	0.15	11.3	1.21	1.44	0.947	3.47	7.61	5.39	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2634335	 2634-33-5	1,2-Benzisothiazolin-3-one	1,2-Benzisothiazolin-3-one		benzisothiazole	Fungicide	632	108	0.17	1	0.0016	23	17	0.74	3.74	6.5	4.8	0.24	5	0.29	1.1	5.2	2.8	4.5	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.05738973948072	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.562	0.155	3.81	0.761	0.899	2.82	8.05	0.0937	17.2	2.49	1.54	1.77	0.237	21.4	18.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	3.9	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C263553339	 263553-33-9	GW473178E methyl benzene sulphonic acid	GW473178E methyl benzene sulphonic acid	F2	Pharma Class 3.184	Pharmaceutical	632	23	0.036	23	0.036	23	0	0	3.71	6.3	5.2	0.33	3	0.29	-0.45	11	2.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.129	0	0	0	0	0	0	0	0	0	0	3.72e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.129	0	0	0	0	0	0	0	0	0	0	1.41037805557728	-5	4.302	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.03	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.42	2.42	5.89	14.5	5.2	5.99	3.91	0.813	20.8	3.27	5.72	5.37	24.8	4.1	15.4	NA	NA	NA	100	100	100	100	100	100	100	100	44.6	135	51.8	62.1	67.5	51.8	62.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C26402266	 26402-26-6	Monocaprylin; Glyceryl caprylate	Glyceryl monooctanoate		alcohol-2 carboxylate	pesticide adjuvant/emulsifier	125	1	0.008	1	0.008	5	0	0	5.2	5.2	5.2	0	3	0.29	NA	7.5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.45	0	2.08594467803536	7.58153339930671	1.487	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.25	1e+06	1e+06	NA	NA	NA	1.66	0.225	2.73	0.331	2.43	0.616	0.337	0.114	1.34	7.91	1.75	16	38.5	8.57	4.98	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.58153339930671	-100	-100
C26447109	 26447-10-9	Benzenesulfonic acid, dimethyl-, ammonium salt	Ammonium xylene sulfonate		phenyl sulfuric acid	cleaning/chemical catalyst	125	1	0.008	1	0.008	5	0	0	4.94	4.9	4.9	0	3	0.29	NA	6.6	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.186	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.186	0	0	0	0	0	0	0	0	0	0	0	0	0	6.88590110793015	7.17143782308771	1.489	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.47	1.1	6.16	0.27	2.39	27.2	0.231	0.143	10.4	5.46	0.901	2.65	6.08	2.97	3.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	7.17143782308771	-100	-100	-100	-100	-100	-100	-100	-100	-100
C264618442	 264618-44-2	SSR146977	SSR146977	TACR3	Pharma Class 3.485	Pharmaceutical	632	67	0.11	15	0.024	23	10	0.43	4.32	8	5.5	0.26	5.1	0.29	1.1	10	3.7	4.5	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0691	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	27.8	0	0	0	9.25	0.892230370302076	-0.341026290356309	7.221	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	14.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.252	2.43	1.52	40.8	1.99	13.6	0.807	0.221	4.63	7.27	0.743	11.3	8.87	4.29	6.93	NA	NA	NA	100	100	100	100	100	100	100	100	16.5	16.5	19.2	23	3.91	19.2	23	-100	-100	-100	-100	-100	-100	-0.341026290356309	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C26530201	 26530-20-1	Octhilinone (2-Octyl-3-isothiazolone)	Octhilinone		thiazole ketone	Fungicide	633	131	0.21	2	0.0032	23	19	0.83	4.25	6.4	4.9	0.23	5.1	0.29	1.1	4.5	2.1	4.2	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.172	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0150606404712468	-0.93869840522181	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.1	1e+06	1e+06	1e+06	1e+06	54.5	1e+06	NA	NA	NA	2.31	0.526	0.486	4.86	1.66	3.71	3.77	0.271	45.1	4.19	14.1	2.4	3.09	85	28.8	NA	NA	NA	100	100	100	100	100	100	100	100	208	7.7	79.7	42.8	6.5	76.8	95.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.13397202200861	-100	-100	-100	-100	-1.74342478843501	-100
C26628228	 26628-22-8	Sodium azide	Sodium azide		inorganic	propellant (airbags)/chemical intermediate	632	8	0.013	8	0.013	23	1	0.043	3.9	5.6	4.4	0.17	3	0.29	1.4	9	1.7	4.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.77052039422352e-14	5.17408744206391	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	60.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.08	0.626	4.64	1.51	15.2	0.25	0.665	0.143	18.8	2.68	1.75	4.66	37.5	7.46	29.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.17408744206391	-100	-100	-100	-100	-100	-100
C26644462	 26644-46-2	Triforine	Triforine	Sterol synthesis	amide amine halide	Fungicide	135	7	0.052	7	0.052	5	0	0	4.42	5.4	4.7	0.25	3	0.29	0.43	8.2	0.96	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.19194666274307e-13	NA	-0.115	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.402	2.82	4.66	10.2	0.55	3.12	0.703	0.424	15.4	4.36	1.48	1.05	4.47	4.22	21.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2675776	 2675-77-6	Chloroneb (Dichloro-2,5-dimethoxybenzene)	Chloroneb		phenol ethoxylate halide	Fungicide	736	5	0.0068	5	0.0068	24	0	0	4.42	5.9	4.9	0.64	3	0.29	0.55	9.9	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.2435350918538	NA	3.513	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.97	0.606	7.87	1.23	5.55	2.26	0.0414	0.331	7.3	8.07	1.24	3.53	10.2	3.43	6.44	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2687254	 2687-25-4	3-Methylbenzene-1,2-diamine	2,3-Diaminotoluene		aniline	Chemical intermediate	633	47	0.074	5	0.0079	23	2	0.087	3.87	6.1	4.6	0.4	4.6	0.29	0.77	5.2	2.2	4.3	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0676	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.8	0	0	0	4.25	1.35150049260446	-0.33019395998474	0.577	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	65.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.843	0.368	2.75	0.894	0.99	-0.656	0.162	0.196	32.6	10.3	1.4	22.4	1.92	2.5	16.5	NA	NA	NA	100	100	100	100	100	100	100	100	212	212	76.7	92	106	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.33019395998474	-100	-100	-100	-100	-100	-100
C2687947	 2687-94-7	1-Octyl-2-pyrrolidone	N-Octyl-2-pyrrolidone		amide	inert (pesticides)	125	5	0.04	5	0.04	5	1	0.2	4.1	5	4.5	0.55	3	0.29	-0.047	6.9	0.92	4.1	4.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00297650455914934	NA	2.453	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.27	0.626	0.908	4.9	0.301	0.739	7.39	0.116	7.05	7.53	0.901	3.37	2.33	12.2	5.77	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2687969	 2687-96-9	1-Dodecyl-2-pyrrolidinone	N-Lauryl-2-pyrrolidone		amide	surfactant	632	72	0.11	0	0	23	17	0.74	3.92	5.2	4.6	0.061	4.6	0.29	-0.47	2.1	1.3	4	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0103	0	0	0	0.178	0	0	0	0	0	0	2.6e-06	0	0	2.51e-06	0	0	0	0	0	0	0	0	0	0	0	0.00293	0	0	0	0.00377	0	0	0	0	0	0	0.00297650455914934	1.04164841369784	3.987	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.2	1e+06	1e+06	1e+06	1e+06	29	1e+06	NA	NA	NA	1.85	0.746	7.17	0.848	16.8	0.774	1.59	1.73	23.2	8.15	12.4	12.8	3.6	74.8	45.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.11244745981618	-100	-100	-100	-100	0.970849367579494	-100
C26896208	 26896-20-8	Neodecanoic acid	Neodecanoic acid		carboxylic acid	Chemical intermediate	125	1	0.008	1	0.008	5	0	0	4.16	4.2	4.2	0	3	0.29	NA	4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00125	0	0	0	0	0	0	0	0	0	2.03e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00125	0	0	0	0	0	0	0	0	0	5.88419106778726	-5	2.85	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	77.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.37	2.95	3.24	1.35	2.76	0.883	0.639	0.0529	12.5	22.3	1.72	2.3	22.7	7.58	5.59	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2694544	 2694-54-4	Triprop-2-en-1-yl benzene-1,2,4-tricarboxylate (1,2,4-Benzenetricarboxylic acid, tri-2-propenyl ester)	Triprop-2-en-1-yl benzene-1,2,4-tricarboxylate		phthalate tri	Fungicide	125	9	0.072	9	0.072	5	1	0.2	4.32	7	4.6	0.053	3	0.29	2.3	14	2.7	4.3	4.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.6251742533049	-5	3.251	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	43.5	1e+06	1e+06	1e+06	0.0977	1e+06	1e+06	NA	NA	NA	3.7	2.6	2.56	5.88	1.54	1.54	0.522	0.0713	24.8	16.4	0.874	2.56	28.1	9.39	9.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	13.7552969940595	-100	-100
C2696846	 2696-84-6	4-Propylaniline	4-Propylaniline		aniline	Unknown	125	1	0.008	1	0.008	5	0	0	4.3	4.3	4.3	0	3	0.29	NA	4.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.165	0	0	0	0	0	0	0	0	0	0	3.41e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.165	0	0	0	0	0	0	0	0	0	0	2.6662704718547	-5	2.093	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.65	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.52	0.744	8.55	6.35	1.43	2.67	0.28	0.208	23.9	6.77	0.999	3.5	0.0132	5.09	5.92	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2702729	 2702-72-9	Acetic acid, (2,4-dichlorophenoxy)-, sodium salt; 2,4-D sodium salt	Sodium (2,4-dichlorophenoxy)acetate		phenol ethoxylate carboxylic acid halide	Herbicide	125	7	0.056	7	0.056	5	0	0	4.13	4.4	4.3	0.024	3	0.29	-0.71	4.9	0.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.41e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.52e-07	5.61e-07	0	0	0	0	0	0	0	0	0	7.25560402747342	5.50137258545222	2.797	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.3	46.6	56.4	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.78	0.0659	0.767	2.39	3.25	1.75	5.44	0.423	76.3	67.1	17.8	31.2	22.6	3.38	4.56	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	77	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.58761767459703	5.56552916149343	5.3509709202662	-100	-100	-100	-100
C27090637	 27090-63-7	N,N,N',N'-Tetrabutyl-1,6-hexanediamine	N,N,N',N'-Tetrabutyl-1,6-hexanediamine		amine ter	Chemical intermediate	125	1	0.008	1	0.008	5	0	0	6.54	6.5	6.5	0	3	0.29	NA	12	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.11559322690409e-06	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.59	0.9	6.33	2.49	2.74	2.97	0.126	0.613	12	2.73	2.39	1.58	6.81	2.7	7.49	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C271896	 271-89-6	2,3-Benzofuran	Benzofuran		benzothiophene	chemical reactant	632	5	0.0079	5	0.0079	23	0	0	4.04	6	4.5	0.74	3	0.29	0.69	10	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.8108626178857	NA	2.615	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.43	1.04	4.35	1.35	1.3	1.21	0.589	0.397	6.2	0.27	0.647	2.5	7.55	2.84	1.98	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C27138314	 27138-31-4	Dipropylene glycol dibenzoate (Propanol, oxybis-, dibenzoate)	Di(propylene glycol) dibenzoate		phenyl carboxylate alkoxy	Plasticizer	632	13	0.021	1	0.0016	23	2	0.087	3.82	5.6	4.6	0.23	4.6	0.29	0.13	3.6	1.8	4.5	4.7	0.0238	0	0	0.00633	0	0	0	0	0	0	0	0	0	0	0.0454	0	0	0	0	0	0	0	0	0.0219	0	0	0	0	0	0	0	0	3.82e-06	0	0	0	0	0	0	0	0.00539	0	0	0	0	0	0	0	0	0.0195	0	0	0	0	0	0	0	7.24838374644257	0.727509036917483	4.255	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0238	0	0	1	0	0	1	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	30.5	1e+06	24.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	24.3	1e+06	1e+06	1e+06	NA	NA	NA	34.3	2.87	49.7	9.27	19.5	3.71	5.77	0.192	16.8	15.1	1.95	46	33.9	2.53	3.54	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	53.1	76.7	92	-100	-100	-100	0.316128118518212	-100	0.659634419890568	-100	-100	-100	-100	-100	-100	-100	-100	1.20676457234367	-100	-100	-100
C27176870	 27176-87-0	4-Dodecylbenzenesulfonic acid	Dodecylbenzenesulfonic acid		phenyl sulfuric acid	Surfactant	632	116	0.18	5	0.0079	23	13	0.57	3.81	7.6	4.9	0.42	4.7	0.29	1.4	9.9	3.8	4.5	5.2	0	0.0163	0.0821	0	0	0	0	0	0	0	0.00923	0.0104	0	0	0	0	0	0	0	0	0	0	0	0	0.0363	0	0	0	0.000883	0	0	0	0	0	0	9.04e-08	0.000509	0.000562	0	0	0	0	0	0	0	0	0	0	0	0	1.36e-05	0	0	0	42.7	0	14.2	13.7686250924307	-0.855332904102424	4.863	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.0821	0.0821	1	0	1	0	0	0	1	11 BAI low Z	1	0	26.4	18.3	17.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47.2	1e+06	62.3	100	99.2	0.811	0.437	5.39	1.82	1.25	0.551	28.5	1.64	16.1	18	0.647	0.544	2.94	51.1	6.92	50	50	50	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-1.18895582114618	-0.644891642799424	-0.603763354983337	-100	-100	-100	-100	-100	-100	-1.47586581908486	-100	-100	-100	-100	-100	-100	-0.36318788249832	-100
C27178161	 27178-16-1	Diisodecyl hexadioate (Diisodecyl adipate) (Hexanedioic acid, diisodecyl ester)	Diisodecyl hexanedioate		carboxylate di	Plasticizer/diluent	632	7	0.011	7	0.011	23	0	0	4.08	5.1	4.5	0.098	3	0.29	0.27	7.2	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.112	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.112	0	0	0	0	0	0	0	2.44805730873096	6.01749868899626	8.044	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	36	1e+06	1e+06	1e+06	NA	NA	NA	1.38	0.819	7.3	0.412	0.0586	0.924	1.56	0.0968	10.9	2.43	2.19	36.7	19	13.3	17.9	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.01749868899626	-100	-100	-100
C27193868	 27193-86-8	Dodecylphenol	Dodecylphenol		phenol alkyl	chemical reactant/solvent	125	25	0.2	15	0.12	5	3	0.6	4.31	6.6	5.5	0.59	4.5	0.29	-0.21	7.2	2.3	4.4	4.8	0.62	0	0	0	0.00212	0.0105	0.000159	0.0385	0	0	0	0	0	0	0	0	0	0	0	0	0.002	0.000565	0	0.0119	0	0	0.323	0	0	0	0.00212	0.0105	0.000159	0.0385	0	0	0	0	0	0	0	0	0	0	0	0	0.002	0.000565	0	0.0119	0	0	55.6	0	0	60.8	38.8	19.6252158443404	4.83165347287279	5.852	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	15	6	0.62	0	0	1	1	1	1	1	1	23 ER Agonist	0	0	1e+06	1e+06	1e+06	2.66	4.2	1.69	2.83	1.09	1.14	0.569	0.46	0.43	0.579	2.18	0.595	0.229	14.9	48.7	NA	NA	NA	89.8	122	132	113	52.2	63.2	111	89.5	78.4	88.4	61.1	80.8	132	65	101	NA	NA	NA	100	100	100	100	100	100	10	100	7.41	200	75.8	18.2	6.25	76.7	91	-100	-100	-100	4.05091287742462	3.37279279802763	4.72434030575656	3.9589387878229	5.37542876709869	5.3088419909762	6.34052033054278	6.65623408432945	5.79273274005468	5.62356696275418	4.89960971240423	6.82743771337416	7.20955637062786	2.04608490420665	0.287803747691229
C27253334	 27253-33-4	Calcium neodecanoate (Neodecanoic acid, calcium salt)	Calcium neodecanoate		carboxylic acid	pesticide additive	125	15	0.12	15	0.12	5	1	0.2	3.85	6.6	4.5	0.76	3	0.29	1.1	12	2.7	4	4	0	0	0	0	0	0.0174	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0497	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0413	0	0	0	0	0	0	0	0	0	4.81862492926231	6.23233621787026	2.847	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0174	0.0174	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.9	25.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.53	0.289	3.02	0.886	0.992	8.28	0.359	0.413	60.6	36.3	0.926	3.68	3.94	18.5	10.8	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.0414525655381	6.42321987020241	-100	-100	-100	-100	-100
C27306781	 27306-78-1	Silwet L77	Silwet L77		silicate	Pesticide adjuvant/surfactant	125	26	0.21	26	0.21	5	1	0.2	4.36	5.8	5.1	0.56	3	0.29	-0.087	9.5	1.4	5.6	5.6	0	0.0943	0	0	0	0	0	0.0194	0.0585	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0794	0	0	0	0	0	0	0	0	0.00477	0.000984	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0535	0	12.8	49.9	0	45.3	24.9	0.0459991613533439	7.46123234041236	4.577	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	3	0.0943	0.0943	0	1	0	0	0	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	32.5	14.2	37.6	15.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.72	3.16	6.48	NA	NA	NA	10.6	0.106	39.7	45.8	88.5	35.3	3.21	15.3	14	10.2	13.4	0.631	85.5	59.5	108	NA	NA	NA	100	100	100	100	100	100	100	100	200	7.41	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	5.61609320301531	6.84536922949563	5.39968674326056	6.67749080215193	-100	-100	-100	-100	-100	-100	9.49709596315742	9.62953985418245	8.56335058762322
C27314132	 27314-13-2	Norflurazon (NF)	Norflurazon		phenyl-diazine halide amine one	Herbicide	736	23	0.031	23	0.031	24	1	0.042	4.47	6.4	4.7	0.27	3	0.29	1.3	11	1.9	5.1	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.46	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.46	0	0	0	0	0	0	0	0.251283758235534	10.2575757563308	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.07	1e+06	1e+06	1e+06	NA	NA	NA	2.5	0.193	6.24	0.445	2.22	1.51	0.425	0.141	2.58	7.86	1.45	73.8	15.1	1.64	2.85	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	89.3	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	10.2575757563308	-100	-100	-100
C27323417	 27323-41-7	Benzenesulfonic acid, dodecyl-, compd. with 2,2',2''-nitrilotris[ethanol] (1:1)	Dodecylbenzene sulfonate triethanolamine (1:1)		phenyl sulfuric acid	Surfactant	632	98	0.16	3	0.0047	23	4	0.17	4.35	7.3	4.7	0.19	4.7	0.29	3.8	8.9	3	4.6	5	0.00763	0	0	0	0	0.0121	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0335	0	0	0.103	0	0	0	0	0	0	0	0.0103	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0532	0	0	0.0011	0	0	0	0	0	0	0	4.8107554539611	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0121	0.00447	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.659	14.2	1e+06	28.1	1e+06	1e+06	1e+06	NA	NA	NA	6	0.982	4.57	1.21	8.16	0.303	1.8	6.8	20.8	27.9	2	38.3	1.7	6.54	9.86	NA	NA	NA	100	100	100	100	100	100	100	100	180	180	69	82.8	90	69	82.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.17494777376656	-100	-100	0.517694535593203	-100	-100	-100
C27344418	 27344-41-8	Disodium 4,4'-bis(2-sulfostyryl)biphenyl (Benzenesulfonic acid, 2,2'-([1,1'-biphenyl]-4,4'-diyldi-2,1-ethenediyl)bis-, disodium salt)	Disodium 4,4'-bis(2-sulfostyryl)biphenyl		phenyl sulfuric acid	UV brightener (detergents)	125	13	0.1	13	0.1	5	0	0	4.11	6.2	4.6	0.59	3	0.29	0.77	11	2.1	NA	NA	0.00711	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0313	0	0.139	0	0	0	0.00711	0	0	0	0	2.13e-08	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0313	0	0.139	0	0	0	0	0	0	0	0	8.21379861455091	-5	5.469	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.00711	0	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	69.1	1e+06	1e+06	1e+06	17.9	1e+06	35.3	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.58	1.77	24.4	4.84	31.1	2.77	0.327	0.363	19.4	7.32	66.8	3.4	2.59	6.82	10.5	NA	NA	NA	100	100	100	100	100	100	100	100	167	167	64	76.8	69.7	12.8	76.8	-100	-100	-100	-100	-100	-100	-100	4.49621034646074	-100	-100	-100	-100	-100	6.04665096846316	-100	-100	-100	-100
C2756561	 2756-56-1	Isobornyl propanoate	Isobornyl propanoate		isobornyl	flavor and fragrance agent	125	3	0.024	3	0.024	5	0	0	4.56	5.6	4.9	0.57	3	0.29	0.33	9	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0163	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0163	0	0	0	0	0	0	0	0	0	0	6.95256878652162	6.35771058554617	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.869	1.56	3.84	3.95	1.8	2.43	0.469	0.413	27.3	12.5	0.902	5.23	9.6	1.7	8.28	NA	NA	NA	100	100	100	100	100	100	100	100	197	197	75.5	90.6	98.5	75.5	90.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.35771058554617	-100	-100	-100	-100	-100	-100
C2761242	 2761-24-2	Triethoxypentylsilane	Triethoxypentylsilane		silicate	chemical reactant	125	4	0.032	4	0.032	5	0	0	4.33	4.8	4.5	0.26	3	0.29	0.13	6.2	0.49	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.196910396377387	NA	3.614	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.41	0.214	6.48	0.682	2.98	1.42	10.2	0.487	1.13	5.26	0.934	2.7	23.6	18.7	4.42	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2772454	 2772-45-4	2,4-Bis(1-methyl-1-phenylethyl)phenol	2,4-Bis(1-methyl-1-phenylethyl)phenol		phenol-phenyl [C] phenyl	Chemical intermediate	632	106	0.17	3	0.0047	23	19	0.83	3.94	6.9	4.9	0.36	4.9	0.29	0.91	6.8	3	4.3	5.6	0.00099	0	0	0	0	0.177	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0191	0.00103	0	0	0	0	0	0	0	0	0	0.00817	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0157	0	0	0	0	0	0	0	0	0	0	22.716021622782	0.356956529896938	6.434	1	1	-2.63	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.177	0.17601	0	0	0	1	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.34	5.9	31.4	1e+06	1e+06	1e+06	63.5	NA	NA	NA	5.15	1.71	3.83	13.9	21.8	22.3	5.84	0.313	32.6	43.3	93	22.5	13.1	2.23	72.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.1	41.1	1.56	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.64810634879717	1.52438978467033	-0.34957082137748	-100	-100	-100	-1.39509919250227
C2782572	 2782-57-2	Dichloroisocyanuric acid (Dichloro-s-triazinetrione)	Troclosene		triazinone	Disenfectant	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000202698712451277	NA	0.37	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.965	0.858	1.6	1.1	2.14	1.27	0.123	0.0698	4.05	4.33	0.777	1.77	2.27	1.72	17.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2783940	 2783-94-0	2-Naphthalenesulfonic acid, 6-hydroxy-5-[(4-sulfophenyl)azo]-, disodium salt; C.I. Food Yellow 3; C.I. 15985	FD C Yellow 6		phenyl sulfuric acid dye	Dye	632	10	0.016	10	0.016	23	0	0	4.43	6.7	4.7	0.28	3	0.29	2.2	13	2.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.1586630483656	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.96	2.29	11.8	3.33	1.99	1.19	0.766	0.926	8.62	0.698	1.97	1.55	4.29	3.15	7.66	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2795393	 2795-39-3	Potassium perfluorooctanesulfonate (PFOS, K salt)	Potassium perfluorooctanesulfonate		perfluoro sulfuric acid	Fluorosurfactant	632	64	0.1	3	0.0047	23	2	0.087	3.86	7.9	4.6	0.2	4.5	0.29	3.2	12	4	4.5	4.5	0	0	0	0	0	0.0118	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0171	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.581171125021216	0.836943482766558	4.373	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0118	0.0118	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	32.1	29.7	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.39	0.778	19.3	17.4	9.74	5.72	0.138	0.148	36.4	50.2	3.16	8.75	4.74	24.5	7.74	NA	NA	NA	100	100	100	100	100	100	100	100	192	192	73.6	88.3	96	73.6	88.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.826262462198435	0.847624503334681	-100	-100	-100	-100	-100
C27955948	 27955-94-8	4,4',4"-Ethane-1,1,1-triyltriphenol	4,4',4"-Ethane-1,1,1-triyltriphenol		triphenol [C]	Plastics	633	104	0.16	23	0.036	23	13	0.57	3.77	6.7	4.9	0.47	4.6	0.29	0.45	7.4	3	3.7	4.8	0.418	0	0.078	0	0	0.0144	0	0	0	0	0.0153	0.0219	0	0	0	0	0	0	0	0	0	0.00621	0	0	0	0	0.153	0.00879	0.078	0	0	0.0144	0	0	0	0	0.0153	0.0219	0	0	0	0	0	0	0	0	0	0.00621	0	0	0	0	21.3	0	59.2	52.8	44.4	22.6449651217488	-2.49752631673365	NA	2	2	-1.39	0	0	-10000	0	0	-10000	0	0	-10000	16	7	0.418	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	3.9	0.689	0.315	8.34	4.15	1.59	3.15	2.9	2.51	3.4	3.6	0.189	0.0823	1e+06	9.32	1.91	6.28	1e+06	86.1	92.6	89.6	178	134	131	177	71.9	78.4	88.4	95.6	49.2	26.1	11	139	101	94.4	3.91	50	50	50	100	100	100	100	100	100	30	100	0.274	7.41	76.7	41.1	6.25	76.7	92	2.23305539284696	4.80665830963372	5.96863652853655	2.23973677242668	3.27594588756963	4.70026777228152	3.68526883196882	3.8080359504454	4.02245897001003	3.57188273955279	3.48702328667887	8.45257813535461	-100	-100	2.62804693057308	3.94581301914205	3.21417040524094	-100
C2807309	 2807-30-9	2-Propoxyethanol (Ethylene glycol monopropyl ether)	2-Propoxyethanol		alcohol pri ether	Solvent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.62194390248001	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.43	0.394	2.68	0.617	0.78	1.6	0.605	0.227	9.05	2.7	1.24	3.34	13.5	7.64	14.3	NA	NA	NA	100	100	100	100	100	100	100	100	190	190	72.8	87.4	90.3	72.8	87.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C28159980	 28159-98-0	Cybutryne (Irgarol) (1,3,5-Triazine-2,4-diamine, N-cyclopropyl-N'-(1,1-dimethylethyl)-6-(methylthio)-)	Cybutryne		triazine amine sulfide	Algaecide/anti-fouling agent	125	9	0.072	9	0.072	5	0	0	4.11	5.8	4.6	0.67	3	0.29	0.32	9.7	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.89769683239416e-08	NA	3.131	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.37	1.63	4.6	2.88	2.48	3.81	0.449	0.348	13	6.61	2.99	1.79	10.7	12.8	12.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C28249776	 28249-77-6	Thiobencarb (Benthiocarb)	Thiobencarb	cyp19a1 (?)	thiocarbamate	Herbicide	736	28	0.038	2	0.0027	24	2	0.083	4.09	5.8	4.6	0.41	4.8	0.29	0.87	3.4	1.7	4.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.156	0	0	0	0	0	0	0	0	0	0	1.59e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0026	0	0	0	0	0	0	0	0	0	0	0.160788692297261	-0.44143926912913	NA	0	0	-10000	1	1	-4.222	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	30.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.43	0.165	4.36	1.43	12.5	0.865	1.32	0.185	50.8	13.3	1.94	16.5	10.3	5.89	5.47	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.44143926912913	-100	-100	-100	-100	-100	-100
C2835952	 2835-95-2	5-Amino-2-methylphenol (5-Amino-o-cresol) (3-Amino-6-methylphenol)	5-Amino-2-methylphenol		phenol amine	coupler for dyes	632	20	0.032	1	0.0016	23	3	0.13	4.04	5.9	4.8	0.27	4.8	0.29	0.68	3.8	1.9	4.7	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.422716540699	NA	0.726	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.3	0.51	10.5	2.48	2.23	2.8	0.727	0.499	9.87	15.7	0.526	2.76	1.59	0.774	5.26	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C283594901	 283594-90-1	Spiromesifen	Spiromesifen	ACACA	phenyl tetronic acid	Insecticide	127	11	0.087	11	0.087	5	1	0.2	3.84	5.3	4.1	0.28	3	0.29	0.68	7.9	1.5	3.9	3.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.0230970333216	NA	4.099	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.21	4.87	3.2	3.79	3.94	0.409	1.45	0.461	3.09	14	1.46	5.69	15.2	7.76	9.04	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	79.7	95.6	104	79.7	95.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C28434006	 28434-00-6	S-Bioallethrin; d-trans-Allethrin; Esbiol	S-Bioallethrin	Ion channel Na	pyrethroid ester	Insecticide	736	79	0.11	8	0.011	24	14	0.58	3.86	6.4	4.6	0.15	4.6	0.29	1.3	6.4	2.6	3.9	4.8	0	0	0	0	0	0	0	0	0.153	0	0	0	0	0	0	0	0	0	0	0	0.000947	0	0	0	0	0.0109	0	0	0	0	0	0	0	0	0.00153	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00787	0	36.8	0	0	18.4	5.91660690082616	-5	3.812	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.153	0.153	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.91	1e+06	1e+06	1e+06	1e+06	36.7	32.6	NA	NA	NA	1.47	0.115	0.939	1.22	3.01	3.77	0.563	2.19	18.7	9.77	5.6	3.37	14.1	48.1	74.6	NA	NA	NA	100	100	100	100	100	100	100	100	18.9	18.9	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.637493574208944	0.813370215157764
C28631665	 28631-66-5	Benzenesulfonic acid, aminomethyl[[4-[(sulfophenyl) amino]phenyl][4-[(sulfophenyl)imino]-2,5-cyclohexadien -1-ylidene]methyl]-, disodium salt)	C.I. Acid Blue 22		aniline dye	Dye	125	3	0.024	3	0.024	5	0	0	4.69	6.8	5.9	1.4	3	0.29	-0.16	13	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.777079909112345	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.583	3.46	2.4	1.27	1.17	0.0976	6.18	0.106	0.347	0.187	1.43	14.1	1.08	4.49	7.86	NA	NA	NA	100	100	100	100	100	100	100	100	140	140	53.7	64.4	49	53.7	64.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2870328	 2870-32-8	C.I. Direct yellow 12	Chrysophenine		phenyl sulfuric acid dye	Dye	125	13	0.1	13	0.1	5	0	0	4.61	8.2	4.9	0.38	3	0.29	1.7	18	3.6	NA	NA	0	0	0.12	0	0	0	0	0	0	0	0.0604	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.12	0	0	0	0	0	0	0	0.0604	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.6	0	2.87	3.90356384719239	5.52900062633466	5.029	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.12	0.12	1	0	0	0	0	0	0	06 NAI other	0	0	1e+06	11.7	22	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	90.1	96.4	0.957	1.9	3.05	1.5	3.64	0.947	0.213	0.0464	2.2	3.7	1.11	2.47	6.3	20.1	6.17	NA	40.8	40.8	100	100	100	100	100	100	100	100	163	163	62.5	75	66.4	62.5	75	-100	5.99774008560158	5.06026116706774	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C288324	 288-32-4	Imidazole (1H-Imidazole)	Imidazole		imidazole	Chemical intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.83463045860094e-05	NA	-0.08	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.13	2.8	1.4	0.177	2.55	1.13	0.173	0.508	14.3	3.96	0.802	2.46	7.8	8.04	11.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C288880	 288-88-0	4H-[1,2,4]Triazole	1H-1,2,4-Triazole		triazole	chemical reactant	632	3	0.0047	3	0.0047	23	0	0	4.34	4.5	4.4	0.041	3	0.29	0.64	5.2	0.17	NA	NA	0	0	0	0	0	0.169	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00254	0.0159	0	0	0	0	0	0	0	0	0	0.169	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00254	0.0159	0	0	0	0	0	0	0	0	0	2.61943258341423e-06	5.9602803449617	-0.259	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.169	0.169	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	26.4	29.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.94	0.645	7.93	0.872	3.21	0.548	3.38	0.235	70.1	52.4	1.31	4.29	17.2	5.5	11.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.21039512842797	5.71016556149543	-100	-100	-100	-100	-100
C28804888	 28804-88-8	Dimethylnaphthalene	Dimethylnaphthalene		napthalene	inert in pesticides/previous pesticide	125	7	0.056	7	0.056	5	0	0	4.09	4.9	4.8	0.16	3	0.29	-0.6	6.5	0.82	NA	NA	0.0052	0	0	0	0	0.00264	0	0.214	0	0	0	0	0	0	0	0	0	0	0	0	0.00394	0	0	0	0	0	0.0052	0	0	0	0	0.00264	0	0.214	0	0	0	0	0	0	0	0	0	0	0	0	0.00394	0	0	0	0	0	0	0	0	20.4	0	13.8652587894374	-5	4.097	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.214	0.2088	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	33.4	58.1	1e+06	1e+06	12.2	1e+06	1e+06	NA	NA	NA	13.1	0.294	15.6	0.547	0.567	1.11	0.35	0.182	30.8	19.8	0.381	4.13	35.4	5.65	7.82	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.33935860024158	-100	-100	-100	6.58852778403359	-100	-100
C288104790	 288104-79-0	Surinabant	SR147778	CNR1	phenyl halide pyrazole carboxamide	Pharmaceutical	632	99	0.16	5	0.0079	23	16	0.7	3.74	7	5	0.34	5	0.29	0.59	6.8	3.2	4.5	5.7	0.0659	0	0	0	0	0.00109	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0202	0.000354	0	0.0282	0.0744	0	0.00616	0	0	0	0	0.00109	3.49e-06	5.34e-05	0	0	0	0	0	0	0	0	0	0	0	0	0.0202	0.000354	0	0.0107	0.0885	0	20.7	16.2	0	26.3	15.7	0.104101487518514	-5	6.559	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.0659	0	0	0	0	1	1	1	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.91	13.8	1e+06	8.39	2.9	3.46	68	NA	NA	NA	1.84	0.414	17.5	0.00233	9.3	2.77	9.27	0.647	20.6	37.8	7.21	79.3	60.9	83.4	70.8	NA	NA	NA	100	100	100	100	100	100	100	100	66	66	76.7	41.1	15.6	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.27756875273302	-100	1.40466031379391	1.94636308736758	2.71970942766469	-1.70189230936365
C2893789	 2893-78-9	Sodium dichloroisocyanurate (Sodium dichloro-s-triazinetrione) (1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dichloro-, sodium salt)	Sodium dichloroisocyanurate		triazinone	Biocide	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.00270756348531e-05	NA	-0.101	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.818	0.855	2.99	0.449	3.85	1.17	0.128	0.0492	12.8	2.88	4.08	25.9	5.2	9.12	8.58	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C289716945	 289716-94-5	CP-607366	CP-607366	SLC6A4	phenyl-phenyl [O] halide amine	Pharmaceutical	633	46	0.073	2	0.0032	23	10	0.43	3.71	8.1	4.7	0.2	4.5	0.29	3.8	12	4.4	3.8	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.2134266522142	-0.453597346469937	4.418	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	56.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.828	0.277	5.6	11.2	0.337	2.48	26.1	2.65	4.94	3.27	6.47	4.29	11.1	3.97	47.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.453597346469937	-100	-100	-100	-100	-100	-100	-100	-100
C290352282	 290352-28-2	CP-634384	CP-634384	THRA	Pharma Class 4.306	Pharmaceutical	633	14	0.022	14	0.022	23	0	0	4.05	8.8	4.8	0.89	3	0.29	1.7	20	4.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.114	0	0	0	0	0	0	0	0	4.51e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.114	0	0	0	0	0	0	0	6.24336048532955	5.45758947471065	2.815	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	69.2	1e+06	1e+06	37.9	1e+06	1e+06	1e+06	NA	NA	NA	1.85	1.3	4.54	2.1	2.74	1.98	0.0255	0.818	30.2	10.3	1.59	39.9	20.8	4.69	3.83	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.97403832954102	-100	-100	5.94114061988028	-100	-100	-100
C29091212	 29091-21-2	Prodiamine (1,3-Benzenediamine, 2,6-dinitro-N1,N1-dipropyl-4-(trifluoromethyl)-)	Prodiamine		aniline alkylate dinitro fluoro	Herbicide	736	87	0.12	8	0.011	24	17	0.71	3.71	5.9	4.6	0.22	4.6	0.29	0.89	4.6	2.2	4.1	4.9	0.00788	0.0903	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0386	0	0	0	0	0	0.00157	0	0.00888	0.0109	0	0	0.0869	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0386	0	8.08e-05	0	0	0	0.00157	0	0	6.26	0	0	3.13	0.0498224556366077	-5	3.069	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	4	0.0903	0.08242	0	1	1	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	3.14	1e+06	1e+06	1e+06	1.14	1.58	5.09	2.61	1e+06	1e+06	1e+06	19.5	60.6	NA	NA	NA	22.8	3.22	30.4	11.9	3.61	3.82	92.5	85.4	43.7	21.7	10.4	14.4	38.5	96.7	62.8	NA	NA	NA	100	100	100	100	100	100	10	100	100	33	76.5	41.1	100	76.5	91.8	-100	-100	-100	-100	-100	3.5936988837245	-100	-100	-100	5.0979242170064	4.61334401732862	3.1029820056017	-100	-100	-100	-100	1.43572091965675	-0.24767906012573
C29122687	 29122-68-7	Atenolol	Atenolol	ADRB1	Pharma Class 4.306	Pharmaceutical	125	3	0.024	3	0.024	5	1	0.2	4.16	4.8	4.2	0.073	3	0.29	0.69	6	0.59	4.2	4.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.12654962425331	NA	0.17	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.08	1.76	0.878	3.83	5.48	2.73	0.389	0.243	12	13.9	5.12	7.91	8.83	8.41	9.62	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C291305061	 291305-06-1	UK-373911	UK-373911	SLCxAy [ SLC18A2 SLC6A2 SLC6A3 SLC6A4 ]	phenyl-phenyl [C] halide sulfonamine	Pharmaceutical	632	100	0.16	2	0.0032	23	18	0.78	3.8	7.2	4.6	0.13	4.7	0.29	3.4	8.7	3.4	4.3	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00266	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	21.9	0	0	10.9	1.52340888688296	-0.351937163761355	2.4	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	43.7	64.9	NA	NA	NA	4.49	1.37	4.13	3.23	0.154	1.45	15.9	0.954	6.44	3.27	3.15	8.35	16.4	72.7	53.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	1.56	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.0583507014990199	-0.64552362602369
C2917739	 2917-73-9	Dibutyl nonanedioate (Nonanedioic acid, dibutyl ester) (Dibutyl azelaate)	Dibutyl nonanedioate		carboxylate di	Plasticizer	125	9	0.072	9	0.072	5	0	0	4.19	6.5	4.8	0.74	3	0.29	0.6	12	2.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.363	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.363	0	0	0	0	0	0	0	0	0	0	1.49833165689766	12.9536987082277	4.69	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.36	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.81	1.03	0.118	0.309	1.98	0.581	0.0788	0.0979	29.3	4.58	1.33	1.93	2.61	7.71	13	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	12.9536987082277	-100	-100	-100	-100	-100	-100
C2919666	 2919-66-6	Melengestrol acetate	Melengestrol acetate	NR3C1	steroid P	Pharmaceutical	125	28	0.22	28	0.22	5	1	0.2	4.11	8.1	5	1.2	3	0.29	0.49	17	4	4.3	4.3	0	0	0.146	0	0	0	0	0	0	0	0.348	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.01e-05	0	0.00809	0	0	0	0	0	0	0	0.382	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.92	0	1.31	8.21180763500698	11.9771415661473	3.845	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.146	0.146	1	0	0	0	0	1	0	13 Weak active or BAI other	0	0	1e+06	0.0212	17.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0388	1e+06	1e+06	NA	99.9	98.3	0.885	0.107	2.49	6.01	2.75	1.86	0.284	0.548	9.85	4.22	1.84	19.8	27	8.37	7.88	NA	31.5	31.5	100	100	100	100	100	100	100	100	42	42	38.3	46	39.7	38.3	46	-100	15.3707578379535	5.43433603874712	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	15.1263308217414	-100	-100
C2921882	 2921-88-2	Chlorpyrifos (Dursban) (CPF) (O,O-Diethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothiolate) (Chlorpyriphos)	Chlorpyrifos	ACHE	pyridine thiophosphate halide	Insecticide	632	63	0.1	2	0.0032	23	9	0.39	3.77	6.3	4.6	0.23	4.5	0.29	1.4	6	2.5	3.8	4.8	0.0291	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0823	0	0	0	0	0	0.013	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0031	0	0	0	0	0	0.00255	0	0	0	0	0	0	0	0	0	0	0.353403295999139	0.371849080343082	4.96	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	2	0.0291	0	0	1	0	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	52.6	1e+06	38.8	1e+06	44	1e+06	1e+06	1e+06	22.2	25.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	48.2	2.25	104	8.56	28.2	7.66	2.43	2.45	56.3	44.6	0.924	2.23	9.49	5.22	4.62	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	25	76.7	92	-100	-100	-100	-0.391839427671575	-100	0.059929254653814	-100	-0.126792536183849	-100	-100	-100	1.20449440634998	1.11345370456704	-100	-100	-100	-100	-100
C29232937	 29232-93-7	Pirimiphos-methyl (Phosphorothioic acid, O-[2-(diethylamino)-6-methyl-4-pyrimidinyl]O,O-dimethyl ester)	Pirimiphos-methyl	ACHE	pyrimidine thiophosphate	Insecticide	736	50	0.068	5	0.0068	24	8	0.33	4.28	6.5	4.7	0.39	4.6	0.29	1.5	6.6	2.3	4.3	4.8	0.0443	0	0	0.00343	0	0.0845	0	0	0	0	0	0	0	0	0.0149	0	0.00262	0	0	0	0.039	0.00378	0	0	0	0	0	0	0	0	0	0.0123	0	0	0	0	0	0	0	0	0.00909	0	0.00262	0	0	0	0.0124	0.00378	0	0	0	0	0	0	0	0	0	0.00253163861247454	-5	3.802	0	0	-10000	1	1	-4	0	0	-10000	0	0	-10000	4	2	0.0845	0.0402	0	1	0	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	22	1e+06	34.1	1e+06	1e+06	1e+06	15.8	9.78	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	20.1	1.4	54.2	5.89	51.6	10.7	1.49	0.372	65.8	31	1.51	5.43	34.1	14.3	14.7	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	0.762711256819089	-100	0.112062101958836	-100	-100	-100	1.34148771879897	-100	-100	-100	-100	-100	-100
C2934056	 2934-05-6	2,4-Diisopropylphenol	2,4-Diisopropylphenol		phenol alkyl	flocculant (sewage)/inert (food use)	125	10	0.08	10	0.08	5	1	0.2	4.29	5.1	4.6	0.34	3	0.29	0.43	7.2	0.81	4.7	4.7	0	0	0	0	0	0.0327	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0328	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	21.7235431899139	6.04782178425351	3.355	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0327	0.0327	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	26.5	31.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.94	0.855	20.1	3.82	22.4	6.39	1.11	0.496	75.3	75.2	1.67	1.24	18.4	12.3	32.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.12580436368159	5.96983920482544	-100	-100	-100	-100	-100
C29385431	 29385-43-1	Tolytriazole (1H-Benzotriazole, 4(or 5)-methyl-)	Tolyltriazole		benzotriazole	inert in pesticides/chemical additive	125	1	0.008	1	0.008	5	0	0	4.96	5	5	0	3	0.29	NA	6.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.79995311881994	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	123	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.59	0.56	3.87	4.16	2.05	1.2	0.345	0.14	20.5	3.56	1.36	4.83	6.29	3.02	9.73	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C29387868	 29387-86-8	Propylene glycol monobutyl ether (Butoxypropan-1-ol)	Propylene glycol monobutyl ether		alcohol sec ether	Chemical intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.947748466149167	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.868	0.561	0.922	0.81	1.91	1.17	0.15	0.112	5.01	5.94	0.142	0.611	18.7	5.41	5.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C29420493	 29420-49-3	Potassium perfluorobutanesulfonate (PFBS, K salt)	Potassium nonafluoro-1-butanesulfonate		perfluoro sulfuric acid	Flame retardant	632	1	0.0016	1	0.0016	23	0	0	4.92	4.9	4.9	0	3	0.29	NA	6.6	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.26237396655361e-05	NA	1.973	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.82	0.402	3.94	0.165	4.71	0.0807	0.45	0.345	17.1	5.64	3.29	1.85	0.211	1.98	7.68	NA	NA	NA	100	100	100	100	100	100	100	100	70	210	80.5	96.6	105	80.5	96.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2943751	 2943-75-1	Triethoxyoctylsilane	Triethoxyoctylsilane		silicate	Silane coupling reagent/additive	582	32	0.055	0	0	19	9	0.47	4.05	5.1	4.6	0.15	4.6	0.29	-0.17	1.7	1	4.5	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.122	0	0	0	0	0	0	0	0	0	0	5.76e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00732	0	0	0	0	0	0	0	0	0	0	0.871662420528051	0.0570818216260151	4.518	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	37.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.29	0.595	2.39	2.19	3.23	3.08	0.356	0.524	30.2	2.48	4.67	23.9	3.54	3.6	5.08	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.0570818216260151	-100	-100	-100	-100	-100	-100
C29590429	 29590-42-9	Isooctyl acrylate (2-Propenoic acid, isooctyl ester)	Isooctyl acrylate		carboxylate ene	monomer for polymers	632	5	0.0079	5	0.0079	23	1	0.043	4.22	5.9	5.1	0.98	3	0.29	-0.0063	10	1.7	5.3	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.188	0	0	0	0	0	0	0	0	2.45e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.188	0	0	0	0	0	0	0	2.42056826555237	5.67205111528616	3.181	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	60	34.4	1e+06	1e+06	1e+06	NA	NA	NA	4.2	0.244	2.67	2.3	3.41	3.32	0.343	0.116	7.28	6.6	31.4	52.8	2.46	4.91	2.58	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	96.9	116	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.25910845325351	6.0849937773188	-100	-100	-100
C2971360	 2971-36-0	2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane	HPTE		phenol-phenol [C] halide	Degradate of Methoxychlor (CASRN 72-43-5)	737	131	0.18	35	0.047	24	17	0.71	3.89	8	4.8	0.38	4.6	0.29	1.3	12	4.1	3.9	4.8	0.196	0.17	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.39	0.0756	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	39.8	0	82.8	57.1	59.9	23.6634475630787	8.069976021342	4.093	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	17	7	0.196	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	0.0176	0.0392	0.00985	0.347	0.273	0.101	0.119	0.1	0.3	0.1	0.227	0.565	0.118	1e+06	0.0485	0.102	0.404	34.4	99.1	99.4	102	191	236	182	244	101	136	101	93.4	24.7	45.4	11.4	59.4	133	96.4	60.6	50	50	50	10	100	100	100	100	100	30	30	3.6	1.19	76.7	41.1	6.25	76.4	92	10.3169507877295	9.12808697549158	11.1786744127321	7.02575145753463	7.38184589210143	8.85809583985199	8.61461107704944	8.87286846168294	7.24182883910015	8.87286846168294	7.65579361120876	6.43334445778647	8.63911047948555	-100	10.5004131046867	8.36125060913676	7.35320535801609	0.754892537537017
C298000	 298-00-0	Parathion-methyl	Methyl parathion	ACHE	phenyl thiophosphate nitrate	Insecticide	737	54	0.073	8	0.011	24	9	0.38	4.44	6.8	4.9	0.48	4.8	0.29	1.2	6.9	2.4	4.6	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.141	0	0	0	0	0	0	0	0	1.17e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00566	0	0	0	0	0	0	0	4.34521114442947	0.0145203797048601	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	32.9	1e+06	1e+06	1e+06	NA	NA	NA	3.77	1.36	9.51	2.07	3.05	8.13	0.424	0.251	11.5	4.32	4.6	37.2	19.5	16.4	5.3	NA	NA	NA	100	100	100	100	100	100	100	100	14.2	14.2	76.7	92.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.0145203797048601	-100	-100	-100
C298022	 298-02-2	BAS 225 I	Phorate	ACHE	thiophosphate alkyl	Insecticide	632	17	0.027	17	0.027	23	1	0.043	3.79	5.5	4.5	0.53	3	0.29	0.45	8.4	1.7	5.4	5.4	0.00868	0	0	0	0	0.0381	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0378	0	0.111	0	0	0.00868	0	0	0	0	0.0381	6.9e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0378	0	0.111	0	0	0	0	0	0	0	0.000832344890976897	-5	4.13	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0381	0.02942	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.2	17.9	1e+06	36.5	1e+06	1e+06	1e+06	NA	NA	NA	3.95	0.65	21.2	5.36	19.2	3.24	8.69	0.513	51.5	26.6	1.14	46.3	41.9	3.95	3.47	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.00310975668246	-100	-100	5.99702062302436	-100	-100	-100
C298044	 298-04-4	Disulfoton	Disulfoton	ACHE	thiophosphate alkyl	Insecticide	736	17	0.023	0	0	24	2	0.083	4.13	5.8	4.5	0.32	5.2	0.29	1.7	2	1.7	5.1	5.4	0.0094	0	0	0	0	0.17	0	0	0	0	0	0	0	0	0.00407	0	0	0	0	0	0.00339	0.0374	0	0	0	0	0	0	0	0	0	0.000919	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0149	0	0	0	0	0	0	0	0	0	0.00624726535552187	-5	4.843	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.17	0.1606	0	1	0	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	31.3	1e+06	1e+06	1e+06	1e+06	1e+06	23.2	6.25	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.18	0.291	25	5.2	13.4	6.07	20.5	5.06	48.9	24.4	1.77	24.9	6.31	2.73	6.63	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	34.1	40.9	19.8	34.1	40.9	-100	-100	-100	-100	-100	-1.99599534539008	-100	-100	-100	-100	-100	-1.56030007179562	-100	-100	-100	-100	-100	-100
C298077	 298-07-7	Bis(2-ethylhexyl) phosphate	Bis(2-ethylhexyl) phosphate		phosphate alkyl	Chemical additive	125	16	0.13	1	0.008	5	2	0.4	4.23	5.8	4.6	0.43	4.4	0.29	1.2	4.9	1.6	4.3	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00197	0	0	0	0.294	0	0	0	0	0	0	0	0	0	1.04e-06	0	0	0	0	0	0	0	0	0	0	0	0.00197	0	0	0	0.127	0	0	0	0	0	0	3.6409394184526	-5	4.811	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	16	1e+06	1e+06	1e+06	1e+06	8.79	1e+06	NA	NA	NA	1.35	0.0109	3.29	0.637	0.0257	1.07	0.564	0.324	28.8	15.1	0.94	4.57	7.78	79.9	4.49	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	15.6	76.8	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	3.34116531551713	-100
C298464	 298-46-4	Carbamazepine (Carbazepine)	Carbamazepine	Ion channel Na	phenyl urea	unknown; pharmaceutical primarily	632	16	0.025	16	0.025	23	0	0	4.08	5.5	5.1	0.48	3	0.29	-0.4	8.7	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.155	0	0	0	0	0	0	0	0	0	4.61e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.155	0	0	0	0	0	0	0	0	0	0.0269598566108465	4.95939063678001	2.393	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47.3	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.47	0.448	3.41	0.54	1.99	0.476	0.377	0.135	18	57.3	1.1	11.1	38.9	1.42	8.61	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.95939063678001	-100	-100	-100	-100	-100
C298198524	 298198-52-4	SSR180711	SSR180711	CHRNA7	Pharma Class 4.43	Pharmaceutical	632	28	0.044	28	0.044	23	1	0.043	3.72	6.8	4.9	0.4	3	0.29	0.38	13	3.1	4.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.44487627805517	NA	2.425	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.01	0.782	1.22	3.06	0.341	0.479	1.22	0.284	9.58	3.78	0.701	5.76	8.97	3.67	6.95	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C29836268	 29836-26-8	Octyl beta-D-glucopyranoside	Octyl beta-D-glucopyranoside		sugar alcohol	Detergent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.55733405777934	NA	0.203	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.79	0.56	1.56	0.119	0.285	0.768	0.351	0.551	5.01	4.87	1.1	2.63	12.1	2.54	20	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C2996921	 2996-92-1	Trimethoxyphenylsilane	Trimethoxyphenylsilane		silicate	Chemical reactant (polymers)	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.75664735709089	NA	2.467	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.7	0.721	2.8	0.955	2.24	0.748	0.409	0.311	5.13	18	2.05	7.68	3	4.13	4.43	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C300765	 300-76-5	Naled	Naled	ACHE	phosphate alkyl halide	Insecticide	736	93	0.13	5	0.0068	24	17	0.71	4.04	6.4	4.6	0.11	4.7	0.29	2.6	5.9	2.4	4	5.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00104010333916197	-0.13196867029162	2.079	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	48.9	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.74	0.152	1.32	0.518	1.06	1.51	0.31	0.419	5.55	2.56	19.1	19.9	5.84	1.64	12.5	NA	NA	NA	100	100	100	100	100	100	100	100	5.65	5.65	76.8	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.13196867029162	-100	-100	-100	-100
C302794	 302-79-4	trans-Retinoic acid (RA) (All-trans Retinoic Acid) (ATRA) (Tretinoin)	trans-Retinoic acid	RARA RARB RARG	carboxylic acid ene	Pharmaceutical	632	85	0.13	18	0.028	23	9	0.39	3.84	7.8	4.6	0.28	4.5	0.29	1.6	12	4	3.8	5.1	0.0133	0	0	0	0	0.349	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0675	0	0	0	0	0.0036	0	0	0	0	0.197	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0675	0	0	0	0	0	0	0	0	0	11.1301915504233	4.92351417139822	5.458	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.349	0.3357	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.31	0.293	7.82	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.71	2.09	10.2	7.25	23.5	13.3	2.01	0.518	69.2	33.9	21.9	6.1	15.4	2.71	42.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.8	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.91220901792686	8.56145667963318	3.29687681663463	-100	-100	-100	-100
C3025307	 3025-30-7	Ethyl (2E,4Z)-deca-2,4-dienoate	Ethyl (2E,4Z)-deca-2,4-dienoate		carboxylate ene	flavor and fragrance agent	125	26	0.21	0	0	5	3	0.6	3.82	5.3	4.5	0.39	4.5	0.29	0.29	2.5	1.5	4.3	5	0.00611	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0579	0	0	0.0942	0	0	0	0	0	0	0	0	0	0	3.83e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0485	0	0	0	0	0	0	0	0	0	0	0.683204026503148	1.45099796739902	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.00611	0	0	1	1	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13	1e+06	68.7	4.68	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.45	7.29	4.14	15.9	3.22	48.2	15.7	54.3	29.4	6.43	2.32	7.14	3.34	34	11.1	NA	NA	NA	100	100	100	100	100	100	100	100	207	69	79.4	95.2	26.8	79.4	42.6	-100	-100	-100	-100	-100	-100	-100	-100	1.69171224254366	-100	-0.779909942643322	3.44119160229673	-100	-100	-100	-100	-100	-100
C3026639	 3026-63-9	Sodium tridecyl sulfate	Sodium tridecyl sulfate		sulfuric acid alkyl	Surfactant	125	12	0.096	12	0.096	5	0	0	4.52	7.6	5	0.56	3	0.29	1.5	16	3.1	NA	NA	0	0	0.0196	0	0	0	0	0	0	0.0158	0	0.0601	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0196	0	0	0	0	0	0	0.0158	0	0.0601	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	21.9	0	7.3	1.44532611104582	8.15359474367682	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	1	0.0196	0.0196	1	0	0	0	0	0	0	06 NAI other	0	0	29.9	0.0229	30	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	51.8	99.7	97.8	1.18	0.722	2.52	5.4	1.03	0.604	2.19	3.25	6.33	4.78	4.19	9.93	13.8	34.3	7.94	50	50	50	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	4.60475097288483	15.2562393390969	4.59979391904872	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C3033770	 3033-77-0	N,N,N-Trimethyl(oxiran-2-yl)methanaminium chloride (Oxiranemethanaminium, N,N,N-trimethyl-, chloride0	N,N,N-Trimethyl(oxiran-2-yl)methanaminium chloride		quaternary ammonium salt	Surfactant/antimicrobial	632	2	0.0032	2	0.0032	23	0	0	4.64	4.8	4.7	0.15	3	0.29	0	6.3	0.21	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.6425114457618e-11	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.23	0.0186	4.2	1.62	3.35	1.35	0.302	0.208	8.47	0.343	1.78	5.68	-11.8	8.29	4.84	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C30399849	 30399-84-9	Isooctadecanoic acid (Isostearic acid)	Isooctadecanoic acid		carboxylic acid	Chemical additive (stabilizer)	125	10	0.08	10	0.08	5	0	0	3.84	7.6	4.4	0.39	3	0.29	2.3	16	3.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.123	0	0	0	0	0	0	0	0	0	0	1.93e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.123	0	0	0	0	0	0	0	0	0	0	4.78876226704519	5.53146927628683	5.965	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.12	0.858	2.32	0.852	3.51	1.23	0.397	0.394	37.8	12.8	2.08	8.14	21.3	21.7	12.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.53146927628683	-100	-100	-100	-100	-100	-100
C30516871	 30516-87-1	3'-Azido-3'-deoxythymidine	AZT; Zidovudine	HIV Reverse Transcriptase	stavudine-like	Pharmaceutical	632	2	0.0032	2	0.0032	23	0	0	3.71	4.7	4.2	0.76	3	0.29	-2.7e-15	5.9	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.154	0	0	0	0	0	0	0	0	4.39e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.154	0	0	0	0	0	0	0	0.00788479657343004	7.00589260599159	0.043	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.5	1e+06	1e+06	1e+06	NA	NA	NA	2.49	1.47	1.33	12.8	4.88	4.53	0.357	0.132	9.75	1.83	4.97	38.6	3.05	1.92	5.54	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	94.2	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.00589260599159	-100	-100	-100
C3056175	 3056-17-5	Stavudine (2',3'-Didehydro-3'-deoxythymidine)(D4T) (Dideoxydidehydrothymidine)	Stavudine	HIV Reverse Transcriptase	stavudine-like	Pharmaceutical	632	3	0.0047	3	0.0047	23	0	0	4.24	7.5	4.9	0.99	3	0.29	0.59	15	3.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.454	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.454	0	0	0	0	0	0	0	0	0.104745103882846	10.9280565036124	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0302	57.5	1e+06	1e+06	1e+06	NA	NA	NA	3.26	0.543	11.4	0.434	4.12	4.18	2.62	0.628	6.95	1.32	24.5	38.9	3.75	2.78	3.63	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.2	91.4	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	16.5338190078466	5.3222939993783	-100	-100	-100
C30560191	 30560-19-1	Acephate	Acephate	ACHE	thiophosphamide	Insecticide	736	8	0.011	8	0.011	24	0	0	4.29	5.3	4.7	0.36	3	0.29	0.44	8	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.89298239965986e-16	NA	-0.327	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.54	0.738	6.52	1.96	2.99	1.14	0.915	0.0932	8.37	6.64	0.85	2.36	13.1	10.3	9.73	NA	NA	NA	100	100	100	100	100	100	100	100	48.2	48.2	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C307244	 307-24-4	Perfluorohexanoic acid (PFHXA)	Perfluorohexanoic acid		perfluoro carboxylic acid	Fluoropolymer Precursor	633	5	0.0079	5	0.0079	23	0	0	4.26	4.8	4.4	0.19	3	0.29	0.61	6.2	0.57	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.73870273231833	NA	3.342	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.245	0.5	2.25	0.747	1.23	0.116	0.318	0.402	4.38	2.01	2.24	4.28	3.11	13.3	6.44	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	34.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C309002	 309-00-2	1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, (1.alpha.,4.alpha.,4a.beta.,5.alpha.,8.alpha.,8a.beta.)-1,4:5,8-Dimethanonaphthalene	Aldrin	Ion channel	polychloro-bicycle	Insecticide	632	87	0.14	1	0.0016	23	14	0.61	4.05	5.6	4.6	0.13	4.6	0.29	0.77	3.3	1.5	4.2	5.2	0	0	0	0	0	0.135	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000903	0.0153	0	0	0	0	0	0	0	0	0	0.00613	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0127	0	0	0	0	0	0	0	0	0	10.8575100560781	0.52390531300294	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.135	0.135	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	14.9	14.5	1e+06	1e+06	1e+06	43.9	1e+06	NA	NA	NA	3.25	0.778	13.6	1.25	13.7	3.77	4.43	0.426	61.8	54.9	2.32	2.88	6.66	35.5	21.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.695683091439219	0.742162456753594	-100	-100	-100	0.133870390816006	-100
C311455	 311-45-5	Paraoxon (Diethyl-p-nitrophenyl phosphate)	Paraoxon	ACHE	phenyl thiophosphate nitrate	degradate pf parathion (CASRN 56-38-2)	125	8	0.064	8	0.064	5	0	0	4.42	5.2	4.9	0.2	3	0.29	-0.74	7.6	0.79	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.263	0	0	0	0	0	0	0	0	0	2.29e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.263	0	0	0	0	0	0	4.15960341737777	6.63058066036145	1.09	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	0	0	1	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25	11.3	1e+06	NA	NA	NA	9.64	0.591	0.361	6.77	0.879	0.963	0.291	0.24	4.63	3.99	4.97	2.99	26.8	42.8	36.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	77.5	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.52339054502383	7.73777077569907	-100
C31218834	 31218-83-4	Propetamphos	Propetamphos	ACHE	thiophosphamide carboxylate	Insecticide	736	42	0.057	42	0.057	24	1	0.042	4.41	7.1	5.4	0.67	3	0.29	0.29	14	2.7	4.9	4.9	0	0	0	0	0	0.0487	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0504	0	0	0	0	0	0	0	0	0	0	0.0487	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0504	0	0	0	0	0	0	0	0	0	0	1.93610442588196e-05	-5	3.195	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0487	0.0487	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	31.5	12	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.977	0.219	7.9	2.12	2.47	1.41	3.06	0.23	46	21.8	3.55	11.1	0.839	8.68	7.4	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.0414525655381	-100	-100	-100	-100	-100	-100
C313994795	 313994-79-5	MK-578	MK-578	CCR5	Pharma Class 4.340	Pharmaceutical	632	19	0.03	19	0.03	23	1	0.043	3.97	5.8	4.9	0.37	3	0.29	-0.24	9.7	1.9	4.7	4.7	0	0	0	0	0	0.08	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000274	0.00892	0	0	0	0	0	0	0	0	0	0.08	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000274	0.00892	0	0	0	0	0	0	0	0	0	0.444326150302463	-5	5.614	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.08	0.08	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.44	4.62	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.869	0.231	3.27	4.66	0.807	2.63	0.518	0.364	23	21.2	2.01	3.17	6.18	3.94	5.43	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C314409	 314-40-9	Bromacil	Bromacil		uracil	Herbicide	736	9	0.012	9	0.012	24	0	0	4.32	6.5	4.8	0.76	3	0.29	0.61	12	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00416996604246341	NA	1.815	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.77	1.26	3.7	0.371	1.3	0.521	0.701	0.0228	8.3	8.28	0.769	3.75	26.7	4.75	8.33	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C3147759	 3147-75-9	Octrizole (Phenol, 2-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)-)	Octrizole		phenol alkyl benzotriazole	UV-absorber for polymers	632	47	0.074	1	0.0016	23	8	0.35	3.71	5.7	4.7	0.33	4.6	0.29	-0.016	3.6	2	3.9	5	0.00196	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.148	0	0	0	0	0	0	0	0	2.44e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00762	0	0	14	0	0	0	4.67	12.7403018897043	0.493042640344599	4.851	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.00196	0	0	0	0	1	1	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.6	1e+06	1e+06	28	1e+06	1e+06	50.1	NA	NA	NA	1.22	0.385	7.33	1.57	7.56	0.431	8.2	2.45	37.1	16.3	1.93	36.3	1.74	22.5	51.7	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	93.1	6.25	38.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.583343183274011	-100	-100	0.879785299152496	-100	-100	0.0159994386072899
C31519229	 31519-22-9	1,4-Dihydroxy-2-naphthoic acid	1,4-Dihydroxy-2-naphthoic acid		naphthalene alcohol carboxylic acid	Chemical intermediate (pigments)	125	18	0.14	1	0.008	5	2	0.4	4.4	7.5	4.8	0.33	4.8	0.29	2.7	9.5	3.1	4.7	4.8	0	0.0324	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0657	0	0	0	0	0	0	0	0	9.25e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0606	0	22.3	0	0	11.1	19.0097672745286	0.467339913880043	1.522	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0324	0.0324	0	0	1	0	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	26.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.1	NA	NA	NA	1.85	1.79	2.27	6.94	2.06	3.13	59.5	0.626	17.4	16.4	1.55	0.44	11.9	2.39	87.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.103403363439943	-100	-100	-100	-100	-100	-100	-100	1.03808319120003
C3164850	 3164-85-0	Potassium 2-ethylhexanoate	Potassium 2-ethylhexanoate		carboxylic acid	Chemical intermediate (pharma)	125	4	0.032	4	0.032	5	0	0	4.15	4.9	4.4	0.19	3	0.29	0.81	6.6	0.78	NA	NA	0.0136	0	0	0	0	0.0211	0	0	0	0	0	0	0	0	0	0	0	0.0239	0	0	0.000142	0.0801	0	0	0	0	0.0136	0	0	0	0	0.0211	0	0	0	0	0	0	0	0	0	0	0	0.0239	0	0	0.000142	0.0801	0	0	0	0	0	0	0	14.4	0	2.75750866993168	-5	2.744	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0211	0.0075	0	1	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.7	1e+06	1e+06	45.1	49.3	1e+06	1e+06	38.5	1e+06	1e+06	NA	NA	NA	0.158	0.54	2.15	0.601	3.53	32.6	0.231	0.618	22	63.8	0.87	7.16	40.8	4.11	1.92	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	7.13287367450083	-100	-100	-100	4.98036042388366	-100	-100	4.88235071979269	-100	-100
C319857	 319-85-7	beta-1,2,3,4,5,6-Hexachlorocyclohexane; beta-HCH	beta-Hexachlorocyclohexane	GABRA1	alkane cyclo chloro	Insecticide	632	6	0.0095	6	0.0095	23	0	0	4.44	6	5.7	0.18	3	0.29	-1.4	10	1.6	NA	NA	0.0715	0	0	0	0	0.231	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0262	0	0	0.0975	0	0	0.0715	0	0	0	0	0.231	6.08e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0262	0	0	0.0975	0	0	0	0	0	0	0	2.7520604733982	10.2580201570508	3.793	0	0	-10000	1	1	-4	0	0	-10000	0	0	-10000	3	2	0.231	0.1595	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.67	1.3	1e+06	1.73	1e+06	1e+06	1e+06	NA	NA	NA	0.638	0.203	5.01	2.1	11.3	8.89	3.55	0.755	58.6	65.4	13	77.5	49.6	2.66	1.82	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	7.41	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.70836079749657	10.5417397947574	-100	10.5239598788985	-100	-100	-100
C3194556	 3194-55-6	1,2,5,6,9,10-Hexabromocyclododecane	1,2,5,6,9,10-Hexabromocyclododecane		alkane cyclo halide	Flame retardant	127	21	0.17	3	0.024	5	3	0.6	4.09	5.7	4.5	0.34	4.4	0.29	1	4.2	1.6	4.3	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0344	0	0	0	0	0	0	0	0	0	0	1.21e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.12e-06	0	0	0	0	0	0	0	0	0	0	3.13803679469961	1.36261467998573	7.168	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	24.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.22	3.94	1.43	5.79	2.44	4.76	0.631	3.45	29.9	6.17	5.69	3.32	1.03	5.27	16.3	NA	NA	NA	100	100	100	100	100	100	100	100	58	58	66.7	35.8	18.9	66.7	80	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.36261467998573	-100	-100	-100	-100	-100	-100
C32388559	 32388-55-9	Ethanone, 1-[(3R,3aR,7R,8aS)-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl]-; Acetyl-alpha-cedrene; 9-Acetyl-8-cedrene; Acetyl Cedrene; Methyl cedryl ketone	1-Cedr-8-en-9-ylethanone		ketone ene	flavor and fragrance agent	125	29	0.23	29	0.23	5	1	0.2	3.85	5.5	4.1	0.25	3	0.29	0.87	8.4	1.6	4.1	4.1	0.141	0	0	0.00399	0	0.0101	0	0	0	0	0	0	0	0	0.000491	0	0	0.000155	0	0	0.0499	0	0	0	0	0	0.0563	0	0	0.00601	0	0.0423	0	0	0	0	0	0	0	0	0.000491	0	0	0.000155	0	0	0.0499	0	0	0	0	0	10.3	0	0	0	3.43	10.0026837843289	7.55031648785311	3.9	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	3	0.141	0	0	1	1	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	21.2	1e+06	14	1e+06	11.2	10.9	14.2	1e+06	2.82	3.61	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	45.2	4	88.9	20.5	60.6	29.2	26.8	8.06	81.3	68.5	1.58	5.24	6.76	3.99	8.08	NA	NA	NA	100	100	100	100	100	100	30	100	66.7	7.41	76.7	92	25	76.7	92	-100	-100	-100	6.25038757045184	-100	6.86642825272193	-100	7.19771525676459	7.2380245992102	6.84536922949563	-100	9.45134723997638	9.00294326635121	-100	-100	-100	-100	-100
C3268493	 3268-49-3	3-(Methylthio)propanal	3-(Methylthio)propanal		aldehyde sulfide	Flavoring agent	125	6	0.048	6	0.048	5	0	0	4.18	5	4.6	0.51	3	0.29	-0.063	6.8	0.82	NA	NA	1e-04	0.000629	0	0	0	0	0	0	0	0	0	0	0.00134	0	0	0	0	0	0	0.057	0	0	0	0	0	0	1e-04	0.000629	0	0	0	0	0	0	0	0	0	0	0.00134	0	0	0	0	0	0	0.057	0	0	0	0	0	0	12.6	0	0	0	4.19	0.00761249054783851	6.25702375019589	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.000629	0.000529	0	1	1	0	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	38.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	28.6	0.852	24.9	20.6	0.0315	2.31	2.41	27.5	15.2	4.65	1.04	6.98	22.5	3.04	7.27	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	5.36843008889185	-100	-100	-100	-100	-100	-100	7.14561741149992	-100	-100	-100	-100	-100	-100	-100
C328847	 328-84-7	1,2-Dichloro-4-(trifluoromethyl)benzene	1,2-Dichloro-4-(trifluoromethyl)benzene		phenyl halide fluoro	Chemical intermediate/solvent	125	2	0.016	2	0.016	5	0	0	4.78	5	4.9	0.13	3	0.29	0	6.7	0.17	NA	NA	0.000485	0	0	0	0	0	0	0	0	0	0	0	0	0.121	0	0	0	0	0	0	0.00026	0	0	0	0	0	0.000485	0	0	0	0	0	0	0	0	0	0	0	0	0.121	0	0	0	0	0	0	0.00026	0	0	0	0	0	0	0	0	0	0	6.13839492456521	-5	NA	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.000485	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	11.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	32.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.563	103	5.45	10.6	1.17	3.36	0.378	0.142	22.6	9.09	4.77	11.7	6.54	4.03	7.93	NA	NA	NA	100	30	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	7.19771525676459	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C32809168	 32809-16-8	Procymidone (3-(3,5-Dichlorophenyl)-1,5-dimethyl-3-azabicyclo(3.1.0)hexane-2,4-dione)	Procymidone		phenyl dicarboximide chloro	Fungicide	586	15	0.026	1	0.0017	19	2	0.11	4.2	6.8	5.2	0.87	5.6	0.29	0.47	3.8	2.6	4.8	6.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.125	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.111851861643097	-2.84142530219704	3.448	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.65	1.85	4.28	8.17	3.82	7.64	23.6	25.2	4.45	0.967	2.86	1.82	23.8	2.87	5.34	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-2.84142530219704	-100	-100	-100	-100	-100	-100	-100
C3296900	 3296-90-0	2,2-Bis(bromomethyl)-1,3-propanediol (1,3-Propanediol, 2,2-bis(bromomethyl)-)	2,2-Bis(bromomethyl)-1,3-propanediol		alcohol-2 halide	Flame retardant	632	1	0.0016	1	0.0016	23	0	0	5.35	5.3	5.3	0	3	0.29	NA	8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.16611821174922	NA	1.104	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.57	0.111	2.72	0.0147	0.971	1.41	0.302	0.108	18.1	3.38	0.386	12.3	14.7	3.73	3.04	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C330541	 330-54-1	Diuron (Urea, N'-(3,4-dichlorophenyl)-N,N-dimethyl-) (3-(3,4-Dichlorophenyl)-1,1-dimethylurea)	Diuron		phenyl urea chloro	Herbicide	737	29	0.039	29	0.039	24	0	0	3.84	6.6	4.4	0.56	3	0.29	1.3	12	2.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.22e-07	0	0	0	0	0	0	0	0	0.000444307877170778	5.55373590966922	2.654	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	49.2	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.32	0.733	0.826	1.04	2.18	0.922	0.0997	0.251	14.3	4.77	26.1	3.83	4.53	4.18	8.98	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.5	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.55373590966922	-100	-100	-100	-100
C330552	 330-55-2	Linuron	Linuron		phenyl urea chloro	Herbicide	737	32	0.043	7	0.0095	24	2	0.083	3.9	6.3	4.8	0.52	4.4	0.29	0.37	6.5	2.4	3.8	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000383138258203647	NA	1.951	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.838	0.758	0.16	9.99	0.613	2.76	0.00462	0.0604	16.2	11.6	3.13	12.6	3.09	1.8	10.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C330198919	 330198-91-9	Fully acetylated glycerol monoester on 12-Hydroxystearic acid (85%); Fully acetylated glycerol monostearate represents (10%)	Grinstad Soft-N-Safe		carboxylate multi	Additive (plastics)/food contact	632	20	0.032	2	0.0032	23	4	0.17	3.88	5.8	4.8	0.42	4.7	0.29	0.11	3.7	1.9	4.4	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.60093661150934	2.44869757078907	6.253	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	5.17	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.312	0.647	15800	0.264	1.68	0.0737	1.33	1.59	14.9	6.65	4.44	1.59	0.125	13.5	11.3	NA	NA	NA	50	50	15	50	50	50	50	50	100	100	38.3	46	50	38.3	46	-100	-100	-100	-100	-100	2.44869757078907	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C33089611	 33089-61-1	Amitraz	Amitraz	ADRA1A  ADRA2A OAMB	phenyl-phenyl [NCNCN]	Insecticide	736	77	0.1	10	0.014	24	15	0.62	3.83	7.3	4.6	0.15	4.6	0.29	2.3	9.5	3.5	3.8	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.264759846590689	NA	NA	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.15	0.316	2.02	1.07	1.3	0.323	1.02	15.8	4.49	8.43	5.7	12.8	17.1	7.27	7.58	NA	NA	NA	100	100	100	100	100	100	100	100	8	8	38.3	46	6.25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C331623064	 331623-06-4	MK-547	MK-547		Pharma Class 4.166	Pharmaceutical	632	8	0.013	8	0.013	23	1	0.043	4.64	7.6	5	0.45	3	0.29	1.1	16	3	5	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.4585932846658	NA	6.194	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.926	0.493	2.82	1.86	1.96	0.714	0.0797	9.25e-18	13.4	3.56	2.29	1.42	9.52	15.1	5.64	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C3319311	 3319-31-1	Tris (2-ethylhexyl) trimellitate (1,2,4-Benzenetricarboxylic acid, tris(2-ethylhexyl) ester)	Tris(2-ethylhexyl) trimellitate		phthalate	Plastics	632	19	0.03	19	0.03	23	1	0.043	3.7	6.3	4.4	0.22	3	0.29	1.1	11	2.6	6.2	6.2	0.167	0.00439	0.0352	0	0	0.00864	0	0	0	0	0	0.0352	0	0	0.0011	0	0.000621	0	0	0	0	0.0064	0	0.00152	0	0	0.167	0.00439	0.0352	7.48e-06	0	0.00864	0	0	0	0	0	0.0352	0	0	0.0011	0	0.000621	2.86e-05	0	0	6.71e-08	0.0064	0	0.00152	0	0	14.9	0	0	24.9	13.3	10.4787231215743	5.48441538870541	8.297	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	12	6	0.167	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	1e+06	1e+06	10.1	48.5	1e+06	33.2	39	35.8	38.2	43.3	43.6	26.7	35.9	1e+06	31.8	27.2	1e+06	1e+06	NA	NA	58.4	27.2	8.63	116	68.5	96.1	113	71.4	52.3	45.1	74.6	11.1	68.5	81.1	19.3	7.35	NA	NA	50	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	6.21606091980056	5.02175811562055	-100	5.5844559214827	5.34541201161663	5.47251729195032	5.37618277619384	5.1901324386626	5.17988174492732	5.69300194554075	5.13373513206907	-100	6.20167174745747	5.39817461914305	-100	-100
C33228443	 33228-44-3	4-Pentylaniline (4-n-amylaniline)	4-Pentylaniline		aniline	Chemical reactant	582	36	0.062	4	0.0069	19	8	0.42	4.12	6.5	4.8	0.4	4.9	0.29	1.1	5.5	2.4	4.5	5.4	0.0504	0	0	0.0568	0	0.0282	0	0	0	0	0	0	0	0	0.00265	0.0283	0	0	0	0	0.00652	0.00202	0	0	0	0	0	0	0	4.72e-05	0	0.0132	0	0	0	0	0	0	0	0	5.17e-05	0.00812	0	0	0	0	0.0111	0.00202	0	0	0	0	16.6	0	0	0	5.52	3.15523107595508	-0.538282863374389	2.823	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	3	0.0568	0.0064	0	1	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	37.8	1e+06	38.2	20.4	42.4	1e+06	1e+06	1e+06	8.62	14.1	1e+06	1e+06	1e+06	76.7	1e+06	NA	NA	NA	37.7	4.63	107	59.9	59.5	15	3.84	2.69	36.6	36	0.865	11.3	7.4	30.2	2.84	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-1.10276570139693	-100	-1.11839359564365	-0.187080366671532	-1.27326022852709	-100	-100	-100	1.06173976854195	0.45181103797111	-100	-100	-100	-1.60003095789458	-100
C33228454	 33228-45-4	4-Hexylaniline	4-Hexylaniline		aniline	Unknown	125	14	0.11	14	0.11	5	1	0.2	4.31	5.6	4.6	0.37	3	0.29	0.84	8.9	1.3	5.6	5.6	0.0293	0.0785	0	0.0198	0	0.0377	0	0	0	0	0	0	0	0	0.00581	0.00744	0	0	0	0	0.00357	0.00114	0	0	0.0584	0	0	0	0	0	0	0.00456	0	0	1.96e-06	0	0	0	0	0	0	0.00253	0	0	0	0	0.00357	0.00114	0	0	0.0243	0	13.2	0	0	0	4.41	3.07743317240518	6.62175051297943	3.209	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	3	0.0785	0.0492	0	1	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	49	1e+06	30.4	21.9	42.7	1e+06	1e+06	1e+06	9.24	4.72	1e+06	1e+06	1e+06	9.02	1e+06	NA	NA	NA	29.4	7.01	83.6	80.6	50.2	12.6	9.54	1.35	38.6	28.8	1.88	17.2	10.7	65.4	8.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	5.00653094372901	-100	5.71526316424618	6.20215848632014	5.21084862936349	-100	-100	-100	7.41917536127359	8.72593099395248	-100	-100	-100	8.07234601197112	-100
C333415	 333-41-5	Diazinon	Diazinon	ACHE	pyrimidine thiophosphate	Insecticide	736	21	0.029	21	0.029	24	1	0.042	4.23	6	4.7	0.34	3	0.29	1.2	10	1.8	4.8	4.8	0.041	0	0	0.0419	0	0.0239	0	0	0	0	0	0	0.00602	0	0	0	0.0166	0	0	0	0.000114	0.0052	0	0	0	0	0.041	0	0	0.0419	0	0.0239	0	0	0	0	0	0	0.00602	0	0	0	0.0166	0	0	0	0.000114	0.0052	0	0	0	0	0	0	0	0	0	0.0892299012801351	6.27381419563159	3.811	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	3	0.0419	0.000899999999999998	0	1	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	23.4	1e+06	10.9	1e+06	26.7	1e+06	1e+06	1e+06	17.9	6.74	48.2	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	32.5	11.6	56.7	13.6	46.3	15	12.3	12.1	58.8	38.7	18	11.6	2.55	2.27	14.9	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	77	46	25	38.3	46	-100	-100	-100	6.10380224735939	-100	7.2380245992102	-100	5.90793783528981	-100	-100	-100	5.87042883613803	6.93846933106828	5.58422232472381	-100	-100	-100	-100
C3337711	 3337-71-1	Asulam (Carbamic acid, ((4-aminophenyl)sulfonyl)-, methyl ester, monosodium salt)	Asulam	ALS	aniline sulfonamide carbamate	Herbicide	736	4	0.0054	4	0.0054	24	0	0	4.27	5.3	4.5	0.29	3	0.29	0.73	7.7	0.98	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000379470817555334	NA	-0.281	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.56	0.517	10.1	0.755	0.36	2.49	2.59	0.582	4.88	10.7	0.994	4.69	11.5	3.4	16.9	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C334485	 334-48-5	Decanoic acid (Capric acid)	Decanoic acid		carboxylic acid	flavor and fragrance agent/plasticizer	632	15	0.024	15	0.024	23	0	0	3.97	5.8	4.7	0.29	3	0.29	0.71	9.7	1.9	NA	NA	0	0	0	0	0	0.173	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0158	0.000541	0	0	0	0	0	0	0	0	0	0.173	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0158	0.000541	0	0	0	0	0	0	0	0	0	3.4996711818986	6.41764899595609	2.957	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.173	0.173	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	24.7	24.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.556	0.683	6.09	4.63	1.94	1.2	0.317	0.37	69.3	53.8	3.55	8.38	4.72	6.44	10.5	NA	NA	NA	100	100	100	100	100	100	100	100	209	209	38.3	46	55.5	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.41764899595609	6.41764899595609	-100	-100	-100	-100	-100
C335671	 335-67-1	Perfluorooctanoic acid (PFOA)	Perfluorooctanoic acid		perfluoro carboxylic acid	Fluorosurfactant	736	25	0.034	25	0.034	24	0	0	4.27	5.9	4.8	0.68	3	0.29	0.28	9.8	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.286	0	0	0	0	0	0	0	0	0	2.3e-06	0	0	0	0	0	0	0	0	0	0	0	7.59e-05	0	0	0	0.286	0	0	0	0	0	0	4.98712468028636	5.99553122671042	4.538	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.6	36	1e+06	1e+06	1e+06	17.9	1e+06	NA	NA	NA	2.31	0.326	6.04	1.83	1.28	1.43	1.15	0.331	79.1	63.1	3.43	7.38	15.5	67.8	11.9	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.5	91.8	100	76.5	91.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.39414844306097	5.53760414553154	-100	-100	-100	7.05484109153874	-100
C335762	 335-76-2	Perfluorodecanoic acid (PFDA)	Perfluorodecanoic acid		perfluoro carboxylic acid	Precursor and Degradate	632	93	0.15	1	0.0016	23	11	0.48	3.71	6.1	4.6	0.17	4.6	0.29	0.63	5.1	2.4	4.5	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.313	0	0	0	0	0	0	0	0	0	5.67e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.112	0	0	0	0	0	0	4.98712468028636	1.84221751827705	5.758	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	23.1	1e+06	1e+06	1e+06	1e+06	8.83	1e+06	NA	NA	NA	4.01	0.266	0.883	1.38	3.17	0.334	0.178	0.0682	43.4	17.9	2.22	9.96	4.83	55.4	7.56	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	76.7	92	100	34.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.03029578714501	-100	-100	-100	-100	2.65413924940908	-100
C33629479	 33629-47-9	Butralin	Butralin	Microtuble	aniline alkylate dinitro	Herbicide	736	50	0.068	1	0.0014	24	14	0.58	3.71	5.8	4.7	0.15	4.6	0.29	0.2	4.2	2.1	3.9	4.9	0.0404	0	0	0	0	0.0235	0	0	0	0	0	0	0	0	0	0	0	0	0.00399	0	0.00556	0.00362	0	0.0284	0	0	0.00121	0	0	0	0	0.0235	2.29e-06	0	0	0	0	0	0	0	0	0	0	0	0.00729	0	0.000152	0.00362	0	0.0284	0	0	12.3	0	0	0	4.11	0.671896651189112	-5	3.126	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0404	0	0	0	1	1	1	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.1	1e+06	12.5	6.39	1e+06	22.1	1e+06	1e+06	1e+06	NA	NA	NA	3.83	0.683	25	3.95	20.3	2.21	33.7	0.728	75.9	26.9	0.423	40.5	18.8	6.63	7.55	NA	NA	NA	100	100	100	100	100	100	100	100	48.1	48.1	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.846863139431	-100	1.62787777906455	-100	-100	1.23758270341147	-100	-100	-100
C33703081	 33703-08-1	Hexanedioic acid, diisononyl ester	Hexanedioic acid, diisononyl ester		carboxylate di	Plasticizer	632	1	0.0016	1	0.0016	23	0	0	4.07	4.1	4.1	0	3	0.29	NA	3.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.44805730873096	NA	7.255	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.91	0.188	5.97	4.71	13.7	7.38	0.235	0.367	10.7	3.01	1.7	6.13	32	15.4	11.5	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C3380345	 3380-34-5	Triclosan (5-Chloro-2-(2,4-dichlorophenoxy)phenol)	Triclosan	FabI	phenol-phenyl  [O] halide	Fungicide	764	167	0.22	7	0.0092	26	23	0.88	3.74	6.5	4.7	0.22	4.8	0.29	1.2	6	2.8	4	5.4	0	0	0	0	0	0	0	0	0.121	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0121	0.00085	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.3573200507323	-0.48419343950694	4.758	1	1	-3.284	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.121	0.121	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40.4	60.1	NA	NA	NA	6.74	0.262	11.3	0.869	7.21	0.329	4.21	4.97	18.1	12.6	3.17	14.7	1.33	47.5	98.6	NA	NA	NA	100	100	100	100	100	100	100	100	204	204	38.3	46	6.38	78.2	93.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.18935948568446	-0.77902739332942
C33820530	 33820-53-0	Isopropalin	Isopropalin		aniline alkylate dinitro	Herbicide	632	65	0.1	2	0.0032	23	12	0.52	3.74	5.8	4.6	0.23	4.5	0.29	0.24	4.2	2	3.8	4.8	0.0434	0.0332	0	0.0187	0	0	0	0	0	0	0	0	0.00644	0	0.0211	0	0	0.0311	0	0.0269	0.024	0	0	0	0	0	0.00209	0.00087	0	0	0	5.12e-05	0	0	0	0	0	0	0.00644	0	0.000567	0	0	0.0299	0	0.00992	0.0292	0	0	0	0	0	11.2	0	0	0	3.73	0.186814617626404	1.63275701591219	4.382	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	3	0.0434	0	0	1	1	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	21.2	1e+06	39.4	12.6	1e+06	9.08	1e+06	11.7	5.43	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	28.3	6.48	59.3	35	22.1	35.8	20.9	37.1	24.2	6.27	0.247	3.76	6.56	23	5.58	NA	NA	NA	100	100	100	100	100	100	30	30	200	200	76.7	92	25	76.7	92	-100	-100	-100	0.961687593173804	-100	0.041562553451261	1.73415031574531	-100	2.22055073396265	-100	1.84417369722279	2.9944172019173	-100	-100	-100	-100	-100	-100
C3383968	 3383-96-8	Temephos	Temephos	ACHE	phenyl-phenyl [S] thiophosphate	Insecticide	149	33	0.22	33	0.22	5	1	0.2	4.06	7	5	0.67	3	0.29	1.1	14	3	4.5	4.5	0	0.0205	0.115	0	0	0	0	0	0	0	0.115	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00237	0.136	0	0	0	0	0	0	0	0.136	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	41.6	0	15.8	20.8	11.0896878251651	8.13597657291938	6.666	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	4	0.115	0.115	1	0	0	0	1	1	1	13 Weak active or BAI other	0	0	1e+06	2.13	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	42.8	1e+06	0.0977	28.7	30.1	NA	69.1	NA	4.39	4.12	8.53	1.14	3.74	1.32	0.322	0.122	18.1	9.34	22.1	14.7	32.5	39.5	58.5	NA	50	NA	100	100	100	100	100	100	100	100	22.2	66.7	76.7	46	25	76.7	46	-100	8.52676873062202	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.76062816690609	-100	13.7552969940595	6.35394965040052	6.28323932260875
C3391864	 3391-86-4	1-Octen-3-ol	1-Octen-3-ol		alcohol sec ene	flavor and fragrance agent/insect bait	125	4	0.032	4	0.032	5	1	0.2	4.31	5.9	4.7	0.3	3	0.29	0.95	10	1.6	4.3	4.3	0	0	0	0.0197	0	0	0	0	0	0	0	0	0	0	0	0.0709	0	0.115	0	0	0	0	0	0	0	0	0	0	0	0.000629	0	0	0	0	0	0	0	0	0	0	0	0.0258	0	0.0361	0	0	0	0	0	0	0	0	20	0	0	0	6.66	5.3447589571208	6.23914284305873	2.817	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0197	0.0197	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	23.4	1e+06	19.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.64	5.8	4.74	29.7	4.95	34.3	12	17.8	6.66	3.44	3.14	27.5	17.9	8.45	7.43	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	6.10380224735939	-100	6.37448343875807	-100	-100	-100	-100	-100	-100	-100	-100	-100
C33956499	 33956-49-9	Codlelure ((E,E)-8,10-Dodecadien-1-ol)	Codlelure		alcohol pri ene	pheromone (insect attractant)/natural product	125	21	0.17	21	0.17	5	1	0.2	3.89	5.4	4.4	0.57	3	0.29	0.45	8.3	1.5	4.1	4.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.88920459963908	NA	3.537	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.273	0.475	1.59	2.38	0.925	0.91	0.416	0.415	14.2	10.3	1.28	6.76	6.5	6.81	13.2	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	66.7	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C34014181	 34014-18-1	Tebuthiuron	Tebuthiuron		thiadiazole urea	Herbicide	736	8	0.011	8	0.011	24	1	0.042	4.26	5.4	4.7	0.68	3	0.29	0.18	8.3	1.2	4.4	4.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.02519379842065e-11	NA	1.316	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.46	0.0961	5.86	0.343	1.61	1.8	0.619	0.206	9.45	15.4	1.3	16.5	8.01	2.27	7.82	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C34256821	 34256-82-1	Acetochlor	Acetochlor		phenyl acetanilide chloro	Herbicide	737	52	0.071	7	0.0095	24	11	0.46	3.87	6.5	4.7	0.18	4.6	0.29	1.3	6.4	2.7	4.3	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.187	0	0	0	0	0	0	0	0	0	4.88e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0121	0	0	0	0	0	0	0.00811175676284845	0.768116800536047	3.116	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.1	1e+06	NA	NA	NA	1.08	0.356	5.48	0.00253	2.16	0.593	0.196	1.49	8.34	10	4.23	0.998	6.01	58.8	11.6	NA	NA	NA	100	100	100	100	100	100	100	100	5.39	5.39	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.768116800536047	-100
C34451199	 34451-19-9	Propanoic acid, 2-hydroxy-, butyl ester, (2S)- ((-)-Butyl L-lactate)	Butyl (2S)-2-hydroxypropanoate		alcohol sec carboxylate	flavor and fragrance agent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.023	0	0	0	0	0	0	0	0	0	0	8.48e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.023	0	0	0	0	0	0	0	0	0	0	0.645044439876528	-5	1.035	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	26.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.0655	1.1	2.79	1.79	3.47	4.43	0.262	0.998	20.7	1.3	2.05	8.62	8.36	6.95	9.62	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C344930956	 344930-95-6	SSR69071	SSR69071	ELANE	Pharma Class 4.86	Pharmaceutical	632	93	0.15	7	0.011	23	7	0.3	3.77	7.5	5.3	0.27	5	0.29	0.13	8.4	3.7	3.7	6.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.252	0	0	0	0	0	0	0	0	0	0	2.16e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00448	0	0	0	0	0	0	0	0	0	0	2.17795297452724	2.77172572685061	2.649	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.387	0.634	1.24	3.08	6.4	1.33	6.05	0.0464	80.6	10.4	1.91	3.62	8.79	5.23	9.2	NA	NA	NA	100	100	100	100	100	100	100	100	16.5	16.5	19.2	23	6.25	19.2	23	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.77172572685061	-100	-100	-100	-100	-100	-100
C3452979	 3452-97-9	3,5,5-Trimethyl-1-hexanol	3,5,5-Trimethyl-1-hexanol		alcohol pri	Chemical reactant (plasticizers)/flavor and fragrance agent	125	3	0.024	3	0.024	5	0	0	4.4	4.6	4.4	0.059	3	0.29	0.63	5.6	0.23	NA	NA	0	0	0	0.0203	0	0	0	0	0	0	0	0	0	0	0	0.0919	0	0.0213	0	0	0	0	0	0	0	0	0	0	0	0.0203	0	0	0	0	0	0	0	0	0	0	0	0.0919	0	0.0213	0	0	0	0	0	0	0	0	10	0	0	0	3.34	6.05063615494198	5.37191181659006	2.581	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0203	0.0203	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	36.6	1e+06	40.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.698	2.99	15.1	44.7	11	35.8	0.194	0.181	7.5	2	2.67	19.4	18.6	8.84	3.17	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	5.43970631577363	-100	5.30411731740648	-100	-100	-100	-100	-100	-100	-100	-100	-100
C34590948	 34590-94-8	Propanol, 1(or 2)-(2-methoxymethylethoxy)- (Dipropylene glycol monomethyl ether)	Propanol, 1(or 2)-(2-methoxymethylethoxy)-	PDE4	alcohol sec alkoxy	Pharmaceutical	632	2	0.0032	2	0.0032	23	1	0.043	4.3	5.5	4.9	0.88	3	0.29	0	8.5	1.2	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.711648252622897	NA	0.832	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.43	1	3.05	1.55	1.54	1.33	0.906	0.112	5.55	6.04	3.5	12.1	18.8	6.9	4.44	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C349495427	 349495-42-7	1-ethyl-5-(4-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one	PharmaGSID_47268		phenol	Pharmaceutical	632	22	0.035	2	0.0032	23	5	0.22	4.4	6.2	5.1	0.58	5	0.29	0.36	4.1	1.8	4.7	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.33	2.22	15.6	12.4	14.1	16.5	4.76	2	15.5	7.65	1.8	13.3	15.8	6.95	7.05	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C35256850	 35256-85-0	Butam	Butam		phenyl amide	Herbicide	632	12	0.019	12	0.019	23	0	0	4.36	6	4.5	0.24	3	0.29	1.4	10	1.7	NA	NA	0.078	0	0	0	0	0.057	0	0.00869	0	0	0	0	0	0	0	0	0	0	0	0	0.0107	0.00491	0	0.000158	0	0	0.078	0	0	0	0	0.057	0	0.00869	0	0	0	0	0	0	0	0	0	5.13e-05	0	0	0.0107	0.00491	0	0.000158	0	0	10.7	0	0	28.1	12.9	0.131884711601088	5.72209984842894	2.841	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	4	0.078	0	0	1	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	43.4	42.2	40.7	38.6	1e+06	1e+06	9.84	21.5	1e+06	40.2	28.2	1e+06	1e+06	NA	NA	NA	2.37	0.757	50.1	28.5	50.8	33.9	10.5	2.08	47.7	62.9	5.12	43	66.4	5.76	5.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.18670767072024	5.22833571309976	5.28206785898085	5.36071767547175	-100	-100	7.33431590839967	6.18641017632557	-100	5.85367196379583	5.34457182063783	-100	-100
C353280076	 353280-07-6	CP-612372	CP-612372	PDE4	Pharma Class 4.166	Pharmaceutical	632	18	0.028	18	0.028	23	0	0	4.13	6.3	4.9	0.45	3	0.29	0.48	11	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.077	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.077	0	0	0	0	0	0	0	0	0	0	3.3595795329519	-5	3.034	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.36	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.541	0.326	1.87	0.472	2.27	0.531	1.83	2.07	22.7	6.25	1.9	2.73	30	4.26	14.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C35367385	 35367-38-5	Diflubenzuron	Diflubenzuron		phenyl-phenyl [urea] halide	Insecticide	125	4	0.032	4	0.032	5	0	0	4.17	7.3	5.4	1.4	3	0.29	0.28	15	3.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0353	0	0	0	0	0	0	0	0	0	0	6.63e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0353	0	0	0	0	0	0	0	0	0	0	0.222347187731788	-5	2.674	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.05	0.578	1.15	1.16	4.05	5.87	9.8	0.176	24.4	15	3.3	27.8	4.82	1.01	1.67	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C35400432	 35400-43-2	Sulprofos	Sulprofos	ACHE	phenyl thiophosphate sulfide	Insecticide	125	13	0.1	13	0.1	5	0	0	4.03	5.3	4.9	0.36	3	0.29	-0.87	7.8	1.3	NA	NA	0.0395	0	0	0	0	0.06	0	0	0	0	0	0	0	0	0.032	0.00109	0	0	0	0	0.0373	0	0	0	0	0	0.0395	0	0	0	0	0.06	0	0	0	0	0	0	0	0	0.032	0.00109	0	0	0	0	0.0373	1.93e-05	0	0	0	0	0	0	0	0	0	9.95838082201917	7.1624831972527	5.296	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.06	0.0205	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	20.7	24.5	1e+06	1e+06	1e+06	1e+06	5.11	7.82	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	16.3	4.19	51.5	30.2	21.8	11.1	8.1	5.74	49	31.2	0.348	13.2	15.6	2.5	4.77	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	6.28582209841683	6.03560237087045	-100	-100	-100	-100	8.41371880790895	7.91478951181457	-100	-100	-100	-100	-100
C3547339	 3547-33-9	2-Hydroxyethyl octyl sulfide	2-Hydroxyethyl octyl sulfide		alcohol pri sulfide	pesticide	125	6	0.048	6	0.048	5	1	0.2	3.84	4.6	4.5	0.13	3	0.29	-1.3	5.6	0.81	3.8	3.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0143	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00291	0	0	0	0	0	0	0	0	0	0	2.02503639361952	-5	3.265	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.34	0.322	11.3	5.5	4.31	3.21	5.03	4.92	23.1	10.1	1.05	2.72	3.74	13	6.83	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C35554440	 35554-44-0	Imazalil	Imazalil	ALS	conazole (imidazoles)	Fungicide	737	105	0.14	27	0.037	24	7	0.29	3.73	8	5.1	0.62	4.6	0.29	1	12	4.3	4	5.1	0.000267	0	0	0	0	0.0504	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0497	0	0	0	0.0434	0	0	0	0	0	6.24e-06	0	0	7.3e-06	0	0	0	0	0	0	0	0	0	0	0	0	0.0189	0	0	0	0.0107	0	0	0	0	0	1.69243449809244	-5	4.09	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0504	0.050133	0	0	0	1	1	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.7	5.99	40	1e+06	1e+06	1e+06	28.8	NA	NA	NA	1.77	0.303	3.6	0.0757	3.27	3.18	1.41	0.28	34.5	23.9	16.6	2.26	3.11	2.91	57.2	NA	NA	NA	100	100	100	100	100	100	100	100	100	33	76.9	41.1	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.79888314766103	-100	0.396114429549506	-100	-100	-100	0.883823473893581
C35575963	 35575-96-3	Azamethiphos (Phosphorothioic acid, S-{(6-chloro-2-oxooxazolo(4,5-b}pyridin-3(2H)-yl}methyl} O,O-dimethyl ester)	Azamethiphos	ACHE	benzoxazolone thiophosphate halide	Insecticide	736	62	0.084	5	0.0068	24	13	0.54	3.85	5.9	4.7	0.15	4.7	0.29	0.71	4.2	2.1	4.2	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.296055761436374	NA	0.26	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.33	0.411	2.59	0.902	0.443	1.56	0.0465	5.52	8.25	7.04	1.35	1.59	0.478	2.39	25	NA	NA	NA	100	100	100	100	100	100	100	100	29.4	29.4	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C35691657	 35691-65-7	1,2-Dibromo-2,4-dicyanobutane (1-Bromo-1-(bromomethyl)-1,3-propanedicarbonitrile)	1,2-Dibromo-2,4-dicyanobutane		nitrile halide	Biocide	130	20	0.15	20	0.15	5	1	0.2	4.23	5.7	4.5	0.25	3	0.29	1.3	9.3	1.5	4.5	4.5	0	0	0	0.0254	0	0	0	0	0	0	0	0	0	0	0	0.0602	0	0.0311	0	0	0	0	0	0	0	0	0	0	0	1.78e-05	0	0	0	0	0	0	0	0	0	0	0	6.8e-05	0	0.000997	0	0	0	0	0	0	0	0	28.8	0	0	0	9.59	0.261442810402164	6.80915841867079	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0254	0.0254	0	1	0	0	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	15.8	1e+06	13.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.14	24.8	2.02	85.5	1.4	59.9	8.05	24.7	5.23	2.22	2.07	5.58	12.6	6.49	22	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	22.2	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	6.68685762340993	-100	6.93145921393164	-100	-100	-100	-100	-100	-100	-100	-100	-100
C361343193	 361343-19-3	CP-448187	Elzasonan	HTR1B	phenyl dicarboximide chloro	Pharmaceutical	632	91	0.14	6	0.0095	23	16	0.7	3.71	7.4	4.7	0.32	4.8	0.29	1.6	8.7	3.7	4.3	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.251	0	0	0	0	0	0	0	0	0	0	7.04e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0886	0	0	0	0	0	0	10.4	0	0	5.21	0.0118346988713883	-5	4.547	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.638	1e+06	1e+06	1e+06	1e+06	1e+06	56.1	NA	NA	NA	2.24	0.0309	3.4	3.44	2.97	0.881	22.8	0.499	23.6	7.65	4.34	3.92	4.64	32.2	94.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.85079871484208
C361377299	 361377-29-9	Fluoxastrobin	Fluoxastrobin	Mitochondria	strobin	Fungicide	736	60	0.082	13	0.018	24	12	0.5	3.86	6.6	4.9	0.36	4.8	0.29	0.72	5.9	2.7	4.6	5.7	0	0	0	0	0	0	0	0	0.00291	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.333	0	0	0	0	0	0	0	0	3.45e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.166	0	25.3	0	20.6	12.6	2.08967007193811	1.00403700248476	2.897	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00291	0.00291	0	0	0	0	0	1	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	9.32	44.3	4.19	NA	NA	NA	2.72	-0.0185	5.95	1.49	0.273	-0.238	0.675	0.442	11.4	8.19	11.5	1.77	58.4	61	98.5	NA	NA	NA	100	100	100	100	100	100	100	100	35.6	11.8	76.6	92	25	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.689514520227757	-0.5892986649594	2.91189515218592
C3622842	 3622-84-2	N-Butylbenzenesulfonamide	N-Butylbenzenesulfonamide		phenyl sulfonamide	Plasticizer	125	5	0.04	5	0.04	5	0	0	4.49	7.2	4.8	0.26	3	0.29	1.4	14	2.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0543969357175793	NA	1.745	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.16	1.03	1.27	2.66	2.76	1.22	0.0487	0.779	17.9	1.62	0.61	4.36	8.65	17	24.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C3653483	 3653-48-3	MCPA-sodium	MCPA-sodium		phenol ethoxylate carboxylic acid halide	Herbicide	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.0560105684651	NA	2.672	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.39	0.681	1.7	1.56	0.502	0.584	0.22	0.261	3.47	5.53	2.67	4.73	8.59	9.21	4.11	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C36631308	 36631-30-8	Triisodecyl trimellitate	Triisodecyl trimellitate		phthalate carboxylate	Plasticizer	125	3	0.024	3	0.024	5	0	0	4.11	4.3	4.2	0.11	3	0.29	-0.16	4.4	0.16	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.0916531186998	NA	11.278	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.17	0.661	4.2	1.12	1.47	0.325	0.26	0.478	15.6	1.46	0.29	4.96	6.17	15.6	5.62	NA	NA	NA	100	100	100	100	100	100	100	100	163	163	62.5	75	66.4	62.5	75	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C36653824	 36653-82-4	1-Hexadecanol	1-Hexadecanol		alcohol pri	emollient (cosmetics)/coupling agent	632	11	0.017	3	0.0047	23	3	0.13	4.4	6.2	4.6	0.063	4.8	0.29	0.95	4.8	1.8	4.6	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.94440532726627	NA	5.218	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.19	2.02	3.51	5.15	0.706	1.15	1.69	0.358	10.7	8	3.71	10.1	4.44	6.84	9.24	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C36734197	 36734-19-7	Iprodione	Iprodione		phenyl carbamate chloro	Fungicide	736	27	0.037	27	0.037	24	0	0	4.41	6.7	5.1	0.59	3	0.29	0.68	13	2.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000208228962913675	NA	2.929	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.87	1.62	1.23	0.876	10.1	1.5	0.834	0.139	1.93	18.4	0.477	24.1	20.3	4.2	6.75	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C3681718	 3681-71-8	(3Z)-3-Hexenyl acetate	z3HAC		carboxylate ene	flavor and fragrance agent	125	1	0.008	1	0.008	5	0	0	3.83	3.8	3.8	0	3	0.29	NA	2.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.126386030387323	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.51	0.226	0.87	1.55	1.55	0.306	1	0.0482	9.46	3.4	1.88	13.7	16.8	6.73	5.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C368832422	 368832-42-2	CP-728663	CP-728663	TACR1	Pharma Class 4.58	Pharmaceutical	632	46	0.073	10	0.016	23	3	0.13	3.7	6.7	4.9	0.8	4.7	0.29	0.32	7.1	3	4.5	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0795	0	0	0	0	0	0	0	0	0	0	3.43e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00699	0	0	0	0	0	0	0	0	0	0	4.38599238074967	0.367756433170615	3.845	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	21.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.19	0.46	2.74	2.17	0.774	1.76	7.64	0.0954	30.2	16.1	6.12	2.26	6.89	8.59	40.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.367756433170615	-100	-100	-100	-100	-100	-100
C3691358	 3691-35-8	Chlorophacinone	Chlorophacinone	VKORC1 (?)	phenyl-phenyl [C] ketone halide	Rodenticide	141	57	0.4	5	0.035	5	5	1	3.83	6.3	4.9	0.45	4.7	0.29	0.26	5.6	2.5	4.3	5.4	0	0.0124	0	0	0	0	0	0	0.0263	0	0	0	0	0	0	0	0	0	0	0	0.00157	0	0	0	0.163	0	0	0	0	0	0	0	0	0	8.62e-07	0	0	0	0	0	0	0	0	0	0	0	0.00157	0	0	0	0.141	0	10.9	21.7	0	0	10.9	16.2856705277308	0.723371190493371	3.93	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0263	0.0263	1	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	17.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.3	1e+06	1e+06	1e+06	1e+06	4.3	49.4	NA	53.5	NA	1.03	0.474	0.559	0.0619	5.27	0.53	16.3	0.702	37.1	4.4	4.58	0.433	9.35	86.4	76.4	NA	50	NA	100	100	100	100	100	100	100	100	66.7	22.2	76.7	92	6.25	76.7	92	-100	-0.351139105924737	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.00674579169013989	-100	-100	-100	-100	3.43793234100616	-0.1865626814178
C3734336	 3734-33-6	Benzyl diethyl ((2,6-xylylcarbamoyl)methyl) ammonium benzoate	Denatonium benzoate		quaternary ammonium salt	Flavor agent/alcohol denaturant	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.812177309252529	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.08	0.219	7.54	1.77	4.45	1.26	2.54	0.814	7.88	7.75	1.23	10.1	9.61	3.05	15.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C3734676	 3734-67-6	C.I. 18050; 2,7-Naphthalenedisulfonic acid, 5-(acetylamino)-4-hydroxy-3-(phenylazo)-, disodium salt	C.I. Acid Red 1		phenyl sulfuric acid dye	Dye	125	4	0.032	4	0.032	5	0	0	4.55	7.9	4.8	0.37	3	0.29	1.1	17	3.3	NA	NA	0	0	0	0	0	0	0	0.559	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.559	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	20.1	0	3.92301881768307	-5	0.553	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.559	0.559	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	72.2	1e+06	1e+06	1e+06	0.0135	1e+06	1e+06	NA	NA	NA	0.775	0.306	13.5	1.09	5.72	2.05	0	0.229	22.4	12.3	4.79	12	30.3	3.11	26.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	16.693706677469	-100	-100
C3739386	 3739-38-6	3-Phenoxybenzoic acid	3-Phenoxybenzoic acid		phenyl-phenyl [O] carboxylic acid	Pesticide breakdown product (Permethrin)	632	8	0.013	8	0.013	23	0	0	3.7	5.9	4.2	0.73	3	0.29	0.63	10	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14.8056203542229	7.40965820951949	3.092	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	9.71	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.05	0.169	2930	1.39	0.946	2.07	0.635	0.333	5.96	13.2	0.905	3.29	5.03	7.54	4.3	NA	NA	NA	100	100	30	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	7.40965820951949	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C375859	 375-85-9	Perfluoroheptanoic acid	Perfluoroheptanoic acid		perfluoro carboxylic acid	Fluoropolymer Precursor	632	13	0.021	13	0.021	23	1	0.043	3.89	6.4	4.6	0.65	3	0.29	1.2	12	2.5	4.1	4.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00119	0	0	0	0	0	0	0	0	0	1.96e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00119	0	0	0	0	0	0	0	0	0	4.16373725970683	-5	3.817	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	83.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.93	0.515	3.61	1.17	1.32	0.113	0.806	0.213	16.7	21.4	1.3	3.69	5.91	24.7	11	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C375951	 375-95-1	Perfluorononanoic acid (PFNA)	Perfluorononanoic acid		perfluoro carboxylic acid	Fluorosurfactant	632	41	0.065	4	0.0063	23	2	0.087	3.84	6.4	4.6	0.2	4.6	0.29	1.4	6.3	2.5	4.5	4.6	0	0	0	0	0	0.0141	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00669	0	0	0	0.0918	0	0	0	0	0	0	4.17e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0353	0	0	0	0.0172	0	0	0	0	0	0	4.98712468028636	1.19115477644514	5.01	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0141	0.0141	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	19.5	30.3	1e+06	1e+06	1e+06	18.2	1e+06	NA	NA	NA	1.24	2.14	11.8	0.82	2.6	0.307	0.647	0.0857	50.8	57	1.41	0.646	7.18	70.5	9.57	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.17816609046337	0.690457046119299	-100	-100	-100	1.70484119275276	-100
C37764253	 37764-25-3	Dichlormid (Acetamide, 2,2-dichloro-N,N-di-2-propenyl-)	Dichlormid		amide halide	Herbicide	125	3	0.024	3	0.024	5	1	0.2	4.17	4.6	4.2	0.052	3	0.29	0.69	5.5	0.42	4.2	4.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.47832158904202e-14	NA	2.124	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.43	1.19	2.18	1.95	2.04	0.318	0.129	0.477	9.22	3.05	0.662	3.31	10.6	2.5	10.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C3811049	 3811-04-9	Potassium chlorate	Potassium chlorate		inorganic	Chemical reactant/antiseptic	125	2	0.016	2	0.016	5	0	0	5.42	5.7	5.6	0.23	3	0.29	8.7e-15	9.3	0.31	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	8.77847399918339e-10	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.48	0.39	2.4	0.765	0.769	0.435	0.449	0.182	6.18	1.32	3.74	2.86	-6.45	3.64	3.78	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C3811732	 3811-73-2	Sodium (2-pyridylthio)-N-oxide (2-Mercaptopyridine N-oxide sodium salt)	Sodium (2-pyridylthio)-N-oxide		pyridine oxide sulfide	Biocide	632	91	0.14	5	0.0079	23	15	0.65	4.18	6.6	4.9	0.31	5.1	0.29	1.1	5.1	2.4	4.6	6.4	0	0	0	0.011	0	0	0	0	0	0	0	0	0	0.0511	0	0.0117	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0384722806708021	-0.787459729587212	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.011	0.011	0	1	0	0	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	14.7	1e+06	10.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	65.5	NA	NA	NA	0.222	44.5	2.64	30.2	2.88	21.5	1.7	0.152	6.47	0.824	3	6.74	19.9	1.47	92.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76	91.2	25	76	91.2	-100	-100	-100	-100	-0.389603397993936	-100	0.081922644134849	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-2.05469843490255
C3825261	 3825-26-1	Ammonium perfluorooctanoate (PFOA, ammonium salt)	Ammonium perfluorooctanoate		perfluoro carboxylic acid	Processing aid?	632	18	0.028	18	0.028	23	0	0	4.15	6.7	4.7	0.29	3	0.29	1.9	13	2.5	NA	NA	0	0	0	0	0	0.017	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0167	0	0	0	0.119	0	0	0	0	0	0	0.017	0	0	3.53e-08	0	0	0	0	0	0	0	0	0	0	0	0.0167	0	0	0	0.119	0	0	0	0	0	0	2.05277654726664	5.79127225521467	4.538	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.017	0.017	0	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.1	25.4	1e+06	1e+06	1e+06	37.8	1e+06	NA	NA	NA	1.85	0.102	4.37	2.54	2.67	1.08	0.734	0.161	53.3	55.6	0.819	9.37	11.3	61.8	4.02	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.04952629327483	6.37922742948164	-100	-100	-100	5.94506304288754	-100
C3844459	 3844-45-9	FD   C Blue No. 1 (Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, disodium salt)	FD C Blue No. 1		aniline dye sulfuric acid	Dye	633	19	0.03	1	0.0016	23	2	0.087	4.16	6.1	5	0.25	4.7	0.29	0.67	4.7	1.9	4.6	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.31	0	0	0	0	0	0	0	0	6.5e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.104	0	19.8	0	0	9.88	0.0899954661410019	2.35670427087744	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	9.08	NA	NA	NA	1.3	0.545	13.5	2.52	3.14	1.06	0.557	0.495	3.16	3.38	1.19	0.045	4.75	5.25	60.7	NA	NA	NA	100	100	100	100	100	100	100	100	129	129	47.6	57.1	64.5	47.6	57.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.35670427087744
C3855321	 3855-32-1	N-[3-(Dimethylamino)propyl]-N,N',N'-trimethylpropane-1,3-diamine (1,3-Propanediamine, N-[3-(dimethylamino)propyl]-N,N',N'-trimethyl-)	N-[3-(Dimethylamino)propyl]-N,N',N'-trimethylpropane-1,3-diamine		amine sec ter	Catalyst (polymers)	632	13	0.021	13	0.021	23	0	0	4.3	5.8	4.3	0.042	3	0.29	2.1	9.7	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.09563878186293e-09	6.14419018682548	0.517	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.515	0.37	2.01	0.844	4.1	0.286	2.16	0.481	23.7	4.03	2.32	32.9	8.5	3.86	7.08	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.14419018682548	-100	-100	-100	-100	-100	-100
C3871996	 3871-99-6	Potassium perfluorohexanesulfonate (PFHS, K salt)	Potassium perfluorohexanesulfonate		perfluoro sulfuric acid	Unknown	632	13	0.021	13	0.021	23	0	0	3.98	6.9	4.7	0.58	3	0.29	1.2	13	2.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00188	0	0	0	0	0	0	0	0	0	3.8e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00188	0	0	0	0	0	0	0	0	0	0.0125206956633989	4.55695755148306	3.174	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	80.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.57	0.0877	6.58	1.95	4.12	0.577	0.518	0.201	9.3	37.5	2.39	2.58	1.42	4.99	1.89	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.55695755148306	-100	-100	-100	-100	-100
C3913028	 3913-02-8	2-Butyloctan-1-ol (1-Octanol, 2-butyl-)	2-Butyloctan-1-ol		alcohol	Cleaning/solvent	125	4	0.032	4	0.032	5	0	0	4.38	4.6	4.5	0.1	3	0.29	0.32	5.5	0.23	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0544	0	0	0	0	0	0	0	0	0	0	4.29e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0544	0	0	0	0	0	NA	NA	NA	NA	NA	6.69868391320808	-5	3.634	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	19	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.898	0.166	7.69	0.956	7.43	3.14	0.836	0.636	27	8.69	4.6	8.58	9.84	6.61	13.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C39236469	 39236-46-9	Imidazolidinyl urea	Imidazolidinyl urea		hydantoin	Preservative	125	7	0.056	7	0.056	5	0	0	3.9	4.5	4.2	0.24	3	0.29	0.0058	5.2	0.61	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.127	0	0	0	0	0	0	0	0	0	0	5.08e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.127	0	0	0	0	0	0	0	0	0	0	5.10902910033617e-10	-5	-2.209	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	16.6	47.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.704	14.9	0.107	18.9	4.93	5.17	0.0713	1.27	48.4	19.1	1.49	20	6.78	1.79	9.27	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.2152389703909	-100	-100	-100	-100	-100	-100
C3926623	 3926-62-3	Sodium chloroacetate	Sodium chloroacetate		carboxylic acid halide	Chemical reactant/defoliant	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.73145292920702e-05	NA	0.236	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.61	1.07	5.45	7.1	3.71	15.2	0.789	2.54	4.68	3.65	0.888	6.44	4.72	9.56	7.65	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C39300453	 39300-45-3	Dinocap	Dinocap		phenyl nitro di carboxylate	Fungicide	139	41	0.29	1	0.0072	5	3	0.6	4.3	6.6	5.1	0.39	5.2	0.29	0.63	4.8	2.3	4.6	5.5	0	0.00854	0	0	0	0	0	0.0175	0.25	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.011	0.0184	0	0	0	0	0	0	0	0.0175	0.0358	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.011	0.0113	0	79.2	0	11.9	39.6	6.69653173963032	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	4	0.25	0.25	1	0	0	1	0	1	1	11 BAI low Z	1	0	1e+06	1e+06	27.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.14	1e+06	1e+06	1e+06	1.54	13.4	4.32	NA	NA	65.7	1.04	0.322	1.11	0.339	3.39	0.0663	0.722	11.1	21.5	15.3	10.1	11	25.5	114	113	NA	NA	50	100	100	100	100	100	100	100	100	22.2	7.41	76.7	92	6.25	76.7	92	-100	-100	-2.7953342823632	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.15834115414935	-0.0181576959158001	1.66244950077014
C39515418	 39515-41-8	Fenpropathrin (Danitol)	Fenpropathrin	Ion channel Na	pyrethroid ester	Insecticide	736	37	0.05	2	0.0027	24	11	0.46	3.8	5.7	4.9	0.35	4.7	0.29	-0.41	3.4	1.9	3.8	5.1	0	0	0	0	0	0.116	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0494	0.0167	0	0	0	0	0	0	0	0	0	0.00635	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00923	0	0	0	0	0	0	0	0	0	13.2345310410795	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.116	0.116	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.8	8.33	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.11	2	23	2.58	3.98	1.22	0.747	0.89	37.1	18.6	3.3	26	-6.76	25.9	16.3	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	41.1	25	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.745137389319391	-100	-100	-100	-100	-100	-100
C39905572	 39905-57-2	4-Hexyloxyaniline	4-Hexyloxyaniline		aniline alkoxy	Unknown	125	9	0.072	9	0.072	5	0	0	4.35	5.3	4.7	0.38	3	0.29	0.75	8	0.98	NA	NA	0.00586	0	0	0	0	0	0	0.0105	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0884	0.00383	0	0.00586	0	0	0	0	0	1.2e-06	0.0105	2.26e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0884	0.00383	0	0	0	0	15.1	0	4.95770416496962	6.78910278842282	3.149	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	4	0.0105	0.00464	0	1	0	0	1	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	42	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.65	17	21.7	1e+06	NA	NA	NA	18.6	0.993	74.2	5.15	23.7	2.9	8.5	2.82	16.7	11.4	1.57	46.2	31	36.7	4.63	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	5.23538863013914	-100	-100	-100	-100	-100	-100	-100	-100	9.05603201100167	6.09595904224182	6.76903147030866	-100
C402910274	 402910-27-4	UK-416244	UK-416244	SLCxAy [ SLC18A2 SLC6A2 SLC6A3 SLC6A4	phenyl sulfuric acid dye	Pharmaceutical	632	58	0.092	18	0.028	23	6	0.26	3.99	7.6	5.1	0.57	4.6	0.29	0.97	11	3.7	4	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.028	0	0	0	0.0849	0	0	0	0	0	0	7.05e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0203	0	0	0	0.0149	0	0	24.2	0	0	12.1	4.80397832908862	1.65911174021834	2.14	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.87	1e+06	1e+06	1e+06	1e+06	14.6	52.6	NA	NA	NA	7.21	0.348	0.472	1.02	2.58	0.793	2.93	1.75	25.4	6.25	3.12	2.79	5.17	37.4	58.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	53.1	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.79282032785454	-100	-100	-100	-100	2.04368256861207	0.140832324188414
C40487421	 40487-42-1	Pendimethalin	Pendimethalin	Microtuble	aniline alkylate dinitro	Herbicide	736	56	0.076	0	0	24	12	0.5	4.17	5.3	4.7	0.14	4.7	0.29	0.063	2.1	1.1	4.5	4.9	0.129	0.00044	0	0	0	0.0529	0	0	0	0	0	0	0.000285	0	0.0124	0	0.00712	0	0.00214	0	0.00475	0.00269	0	0	0	0	0.00313	0.00044	0	2.21e-05	1.53e-05	0.0273	0	0	0	0	0	0	0.000285	0	0.0124	0	0.0157	0	0.00214	0	0.00475	0.00269	0	0	0	0	14.1	0	0	0	4.7	0.323714864534677	0.920257319054111	2.865	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	3	0.129	0	0	1	1	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	33.2	1e+06	20.9	13.8	9.56	13.6	12.2	1e+06	18.8	14.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	39.7	10.5	78.6	39	61	42.8	27.6	6.42	105	67.8	1.65	26.1	12.2	8.29	6.69	NA	NA	NA	100	100	100	100	100	100	30	100	100	100	76.6	92	25	76.6	92	-100	-100	-100	-0.12775618041389	-100	0.559334538026038	1.17557819196158	1.72055974900904	1.19725209871071	1.35853383645982	-100	0.329240463641502	1.14931585503809	-100	-100	-100	-100	-100
C40649363	 40649-36-3	4-Propylcyclohexanone	4-Propylcyclohexanone		ketone cycloalkyl	Solvent	125	2	0.016	2	0.016	5	0	0	4.87	5	4.9	0.075	3	0.29	0	6.8	0.1	NA	NA	0	0	0	0	0	0.0979	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0216	0	0	0	0	0	0	0	0	0	0	0.0979	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0216	0	0	0	0	0	0	0	0	0	0	6.58712917401696	7.61517026642874	1.94	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0979	0.0979	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.7	11.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.23	2.82	0.393	8.72	1.92	1.73	0.13	0.351	49.1	43.3	2.16	2.81	14	4.95	6.79	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	22.2	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.78917015825956	7.44117037459792	-100	-100	-100	-100	-100
C4065456	 4065-45-6	2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid; Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-; 2-Hydroxy-4-methoxy-5-sulfobenzophenone; Benzophenone 4	Sulisobenzone		phenol-phenyl  [CO] alkoxyl sulfuric acid	UV-absorber/sunscreens	125	2	0.016	2	0.016	5	0	0	4.27	4.3	4.3	0.024	3	0.29	8.1e-14	4.5	0.033	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0622	0	0	0	0	0	0	0	0	0	0	4.43e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0622	0	0	0	0	0	0	0	0	0	0	15.287816350932	-5	1.65	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	57.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.11	0.387	4.14	0.785	2.11	0.951	1.1	0.296	20.2	15.5	2.85	6.18	18.8	4.14	6.37	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C4098719	 4098-71-9	Isophorone diisocyanate (Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-)	Isophorone diisocyanate		isocyanate	Chemical reactant	632	9	0.014	9	0.014	23	1	0.043	3.78	6.8	4.8	0.99	3	0.29	0.42	13	3	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.11406210787946	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.29	1.59	1.34	5.67	2.08	8.7	0.493	0.321	3.39	0.0763	3.14	12.8	16.4	5.76	13.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C4107986	 4107-98-6	N,N-Diisopropylaniline	N,N-Diisopropylaniline		aniline alkylate	Unknown	125	1	0.008	1	0.008	5	0	0	4.42	4.4	4.4	0	3	0.29	NA	4.9	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00253605507146173	NA	3.051	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.76	0.826	2.69	1.64	2.89	1.07	0.309	0.159	13.4	3.74	1.42	1.71	18.5	4.26	9.96	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C41198087	 41198-08-7	Profenofos (O-(4-Bromo-2-chlorophenyl)-O-ethyl-S-propyl phosphorothioate)	Profenofos	ACHE	phenyl thiophosphate halide	Insecticide	736	55	0.075	8	0.011	24	13	0.54	3.71	6.7	4.8	0.47	4.7	0.29	0.95	6.9	3	4.6	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.133	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.74e-07	0	0	0	0	0	0	0	0	0	0	10.7488465790202	0.896244307819464	3.682	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	34.4	1e+06	37.7	1e+06	1e+06	1e+06	4.56	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	12.3	0.183	33.5	6.42	28.2	2.15	7.65	1.29	29.2	14.6	7.53	5.75	15.8	26	12.1	NA	NA	NA	100	100	100	100	100	100	100	100	13.2	13.2	38.1	45.8	6.25	38.1	45.8	-100	-100	-100	-100	-100	-0.202961093921633	-100	-0.338959014808974	-100	-100	-100	3.230653032189	-100	-100	-100	-100	-100	-100
C4130421	 4130-42-1	2,6-Bis(1,1-dimethylethyl)-4-ethylphenol	2,6-Di-tert-butyl-4-ethylphenol		phenol alkyl	Anti-oxidant/Natural substance	125	12	0.096	1	0.008	5	2	0.4	4.2	6.2	4.5	0.31	4.4	0.29	1.9	6	2	4.3	4.5	0	0	0	0	0	0.00028	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0813	0	0	0	0	0.116	0	0	0	0	0	1.53e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.116	0	0	0	0	0.00454	0	0	0	0	0	22.5635035382062	-5	NA	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00028	0.00028	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.589	1e+06	1e+06	1e+06	1e+06	1e+06	42.4	NA	NA	NA	3.79	0.259	14.5	0.659	11.5	1.83	9.99	0.271	19.2	0.379	2.17	2.47	7.35	5.82	57.9	NA	NA	NA	100	100	100	100	100	100	100	100	0.823	200	76.7	92	25	76.7	92.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.911524959151425
C41372081	 41372-08-1	Methyldopa sesquihydrate (alpha-Methyldopa sesquihydrate)	Methyldopa sesquihydrate	ADRAxA [ ADRA1A ADRA2A ]	carboxylic acid amine	Pharmaceutical	632	11	0.017	0	0	23	3	0.13	3.84	5.7	4.6	0.24	4.8	0.29	0.5	2.8	1.8	4.6	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	17.3508792906498	NA	-2.154	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.74	3.33	0.653	1.28	2.05	0.204	0.924	0.536	9.77	4.12	2.44	5.01	2	6.63	9.25	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C41372207	 41372-20-7	R-(-)-Apomorphine hydrochloride hemihydrate	Apomorphine hydrochloride hydrate	DRD2	morphine-like	Pharmaceutical	125	21	0.17	7	0.056	5	2	0.4	4.43	8.5	5.3	0.72	4.9	0.29	1.2	12	4	4.7	5.1	0	0.000215	0.746	0	0	0	0	0	0	0	0.00723	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.9e-05	0.000215	0.447	0	0	0	0	0	0	0	0.00723	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.8649555625971	9.08245666772444	2.206	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.746	0.746	1	0	0	0	0	0	0	06 NAI other	0	0	1e+06	0.00335	0.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	101	94.6	1.33	0.453	0.728	1.01	0.466	0.0571	1.67	0.123	12.1	14.5	9.13	4.39	20	1.91	44.2	NA	20	20	100	100	100	100	100	100	100	100	2.96	80	30.7	36.8	1	30.7	36.8	-100	11.6035247792998	6.56138855614908	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C41481667	 41481-66-7	4,4'-sulfonylbis[2-(prop-2-en-1-yl)phenol] (TGSA)	4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol]		phenol-phenol [SO2]	Thermal recording material	633	140	0.22	10	0.016	23	17	0.74	3.88	7.5	4.7	0.23	4.6	0.29	2.6	10	3.6	3.8	4.9	0.0487	0	0.085	0	0	0.0271	0	0	0	0	0.0238	0.000461	0	0	0	0	0	0	0	0	0	0.0491	0	0	0	0	0.00952	0	0.000905	0	0	0.0486	0	0	0	0	0.0155	0.000461	0	0	0	0	0	0	0	0	2.63e-07	0.0491	0	0	0	0	0	36.7	45.7	0	41.2	17.6104050600084	1.37821751520639	2.624	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	3	0.085	0.0363	1	0	0	1	0	0	1	13 Weak active or BAI other	0	0	18.4	8.99	14.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.71	1.27	1e+06	1e+06	1e+06	45.3	53.5	57.8	71.2	73.7	6.34	5.08	18.3	5.5	5.19	1.74	0.571	0.134	45.7	55.7	5.36	9.59	9.2	79.8	58.2	50	50	50	100	100	100	100	100	100	100	100	22.2	22.2	76.7	41.1	25	76.7	92	0.00827813323016402	1.07163075485318	0.321520720410245	-100	-100	-100	-100	-100	-100	-100	-100	2.74313635545418	5.03181920368659	-100	-100	-100	0.359071615975626	0.112065822834759
C4151502	 4151-50-2	Sulfluramid	Sulfluramid		perfluoro sulfonamide	Insecticide	632	72	0.11	5	0.0079	23	12	0.52	3.75	6.6	4.6	0.64	4.7	0.29	1.1	6.4	2.8	4.1	5.4	0	0	0	0	0	0.0939	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0576	0	0	0	0	0	0	0	0	0	0	0.00852	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0359	3.66e-07	0	0	0	0	0	0	0	0	0	3.75882708235334e-06	-0.238471145079881	4.721	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0939	0.0939	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	17.8	26.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.3	0.7	1.35	5.71	1.33	1.14	1.54	0.535	40.1	40.9	4.43	6	4.72	30	13.8	NA	NA	NA	100	100	100	100	100	100	100	100	193	193	74	88.8	96.5	74	88.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.264337340034678	-0.74127963019444	-100	-100	-100	-100	-100
C4180238	 4180-23-8	trans-Anethole; Benzene, 1-methoxy-4-(1E)-1-propenyl-	(E)-Anethole		phenol ethoxylate ene	flavor and fragrance agent	632	4	0.0063	4	0.0063	23	0	0	4.49	5.2	4.9	0.29	3	0.29	-0.11	7.5	0.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.7835734728861	NA	3.169	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.79	0.465	4.77	10.7	3.03	4.51	1.17	0.893	3.08	3.11	1.64	3.84	4.45	2.79	12.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C420042	 420-04-2	Cyanamide	Cyanamide		cyanimide	Chemical reactant/agricutural growth regulator	736	2	0.0027	2	0.0027	24	0	0	4.82	5.1	4.9	0.19	3	0.29	0	7.1	0.26	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.84766659154779e-14	NA	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.526	0.315	3.14	5.29	8.09	20	1.19	0.207	9.85	8.61	3.3	5.62	19.2	3.26	5.59	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C42509808	 42509-80-8	Isazofos	Isazofos	ACHE	triazole thiophosphate	Insecticide	736	27	0.037	27	0.037	24	0	0	4.45	6.5	5.3	0.84	3	0.29	0.4	12	2.1	NA	NA	0	0	0	0	0	0.00621	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0509	0	0	0	0	0	0	0	0	0	0	0.00621	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0509	0	0	0	0	0	0	0	0	0	0	3.82934436968479e-13	-5	3.751	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00621	0.00621	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.7	42.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.92	1.33	13.8	7.06	9.99	5.86	11.2	5.02	56.9	29.1	2.57	7.09	18.3	4.95	5.08	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.03714302334035	-100	-100	-100	-100	-100	-100
C427510	 427-51-0	Cyproterone acetate	Cyproterone acetate	AR	steroid T	Pharmaceutical	592	56	0.095	18	0.03	19	8	0.42	3.96	8.1	4.6	0.54	4.6	0.29	1.1	12	4.2	4.5	4.9	0	0	0	0	0	0	0	0.367	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.215	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.45	0	7.67846832910983	4.76546071067041	3.771	1	0	-5000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.367	0.367	0	0	0	0	0	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0412	47.9	1e+06	NA	NA	NA	0.51	0.12	0.0922	0.952	0.285	3.59	1.36	1.58	7.89	3.39	2.02	4.53	25.2	74.9	4.39	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	6.25	76.6	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.48732782734458	0.04359359399625	-100
C42874033	 42874-03-3	Oxyfluorfen	Oxyfluorfen	PPO	phenyl-phenyl [O] nitro alkoxy halide	Herbicide	736	30	0.041	1	0.0014	24	11	0.46	3.75	5.8	4.9	0.34	4.7	0.29	-0.71	3.6	2	4	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0312	0	0	0	0	0.0943	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0463	0	0	0	0	0.00133	0	0	0	0	0	5.55629204124801	1.45151286395878	5.054	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.87	1e+06	1e+06	1e+06	1e+06	1e+06	44.1	NA	NA	NA	1.18	0.135	2.06	2.09	1.49	1.94	1.38	0.475	30.2	17.2	2.34	5.04	14.9	8.3	51.5	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.98728207741825	-100	-100	-100	-100	-100	-0.0842563495006801
C4291638	 4291-63-8	Cladribine (2-chloro-2'-deoxyadenosine) (2CdA)	Cladribine	DNA	stavudine-like	Pharmaceutical	632	32	0.051	2	0.0032	23	9	0.39	3.7	9.2	5.2	0.85	5.8	0.29	1.4	12	5.5	4.5	6.4	0.0279	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0056	0	0.125	0	0	0	0	0	0	0	0	2.11e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.27e-05	0	0.00108	0	0	14.4	0	0	0	4.8	0.00052062678205334	-2.88434072788065	-0.483	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0279	0	1	0	0	1	1	0	0	11 BAI low Z	1	0	1e+06	22.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.5	3.96	1e+06	24.5	1e+06	1e+06	1e+06	NA	55.4	NA	0.229	1.75	2.97	3.87	1.32	2.47	7.98	0.142	20.9	38.6	0.417	71	11.3	4.05	7.42	NA	50	NA	100	100	100	100	100	100	100	100	200	66.7	38.3	91.5	0.0244	38.3	46	-100	-4.69391956940757	-100	-100	-100	-100	-100	-100	-100	-100	-100	-3.07535225351891	-0.62951602178208	-100	-3.13857506681404	-100	-100	-100
C43121433	 43121-43-3	Triadimefon (Bayleton) (TDF)	Triadimefon		conazole (triazoles)	Fungicide	737	35	0.047	8	0.011	24	2	0.083	4.24	7.6	4.7	0.6	4.8	0.29	1.3	9.7	3.4	4.5	5	0.0123	0	0	0	0	0.0362	0	0	0	0	0	0	0	0	0.00192	0	0	0	0	0	0.0659	0	0	0	0	0	0	0	0	0	0	5.4e-06	0	0	0	0	0	0	0	0	0.00192	0	0	0	0	0	0.0384	0	0	0	0	0	0	0	0	0	0	4.84996145346254	0.156361792079906	2.591	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0362	0.0239	0	1	0	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	22.2	1e+06	1e+06	1e+06	1e+06	1e+06	18.9	23.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.09	0.0982	25.1	7.01	17.7	6.36	5.69	0.639	84.4	42.2	7.01	13.3	39.7	6.42	19.6	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	91.9	100	76.6	91.9	-100	-100	-100	-100	-100	0.089422881196842	-100	-100	-100	-100	-100	0.0151072882677101	0.364555206775166	-100	-100	-100	-100	-100
C43222486	 43222-48-6	Difenzoquat metilsulfate (Difenzoquat methyl sulfate)	Difenzoquat metilsulfate		quaternary ammonium salt	Herbicide	736	44	0.06	2	0.0027	24	4	0.17	4.24	6.9	5.2	0.47	5.4	0.29	0.95	5.1	2.6	5.1	5.7	0	0	0	0	0	0	0	0	0.00211	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.113	0	0	0	0	0	0	0	0.0331	6.21e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0332	0	19.4	0	26.5	9.72	0.200071716928524	-0.65777245499598	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00211	0.00211	0	0	0	0	0	1	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.05	44.2	11.7	NA	NA	NA	1.53	0.291	7.37	0.287	1.67	0.683	1.4	0.281	4.14	10.3	8.89	20.3	63.1	35.3	73.7	NA	NA	NA	100	100	100	100	100	100	100	100	26.8	26.8	76.7	41.1	25	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.03358417211282	-2.49009246925486	-0.5168090678459
C4342363	 4342-36-3	Tributyltin benzoate	Tributyltin benzoate		organometallic	Microbicide	125	39	0.31	10	0.08	5	5	1	4.69	7.9	6.2	0.82	6	0.29	-0.016	6.6	3.2	5.6	6.8	0	0.0195	0	0	0	0	0	0	0.124	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00843	0.00725	0	0	0	0	0	0	0	0	0.11	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00843	0.00725	0	68.2	0	0	34.1	11.7360135215857	-0.389053212257914	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	4	0.124	0.124	1	0	1	0	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	9.39	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3	1e+06	1e+06	1e+06	6.84	1e+06	1e+06	0.306	0.562	NA	NA	63.3	-0.0778	0.0512	-3.37	14	-4.35	-0.787	38.9	1.62	5.63	17.3	49.1	2.72	9.73	86.8	107	NA	NA	50	100	100	100	100	100	100	3	100	200	200	76.7	92	0.39	76.7	92	-100	-100	-3.9147401112072	-100	-100	-100	-100	-100	-100	-1.08558756739953	-100	-100	-100	-1.75593592953703	-100	-100	2.85676639229108	1.95423115456311
C4344552	 4344-55-2	4-Butyloxyaniline	4-Butyloxyaniline		aniline alkoxy	Chemical reactant	125	6	0.048	6	0.048	5	0	0	4.19	6	4.6	0.52	3	0.29	0.68	10	1.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0664	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0664	0	0	0	0	0	0	0	0	0	0	5.15973805921793	5.11050091383144	2.391	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	61.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.96	1.46	12.2	2.45	5.57	23.6	0.462	0.38	28.9	12.1	1.26	23.7	6.01	3.79	5.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.11050091383144	-100	-100	-100	-100	-100	-100
C4376185	 4376-18-5	Monomethyl phthalate (MMP) (Methyl hydrogen phthalate)	Monomethyl phthalate		phthalate	Degradate of dimethyl phthalate (CASRN 131-11-3)	736	5	0.0068	0	0	24	2	0.083	4.46	5.1	4.9	0.094	5.1	0.29	-0.74	0.31	0.68	4.8	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.7812343547634	NA	1.202	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.964	0.368	1.74	1.25	0.58	0.288	0.528	0.208	2.7	12.7	1.12	2.05	15.7	5.44	4.48	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C4376209	 4376-20-9	Mono(2-ethylhexyl) phthalate (MEHP)	Mono(2-ethylhexyl) phthalate		phthalate	Metabolite of DEHP (CASRN 117-81-7)	736	22	0.03	0	0	24	2	0.083	4	5.3	4.7	0.31	4.8	0.29	-0.12	1.7	1.3	4.7	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.11	0	0	0	0	0	0	0	0	0	4.83e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.39e-06	0	0	0	0	0	0	10.538280579173	-5	3.78	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	42.5	1e+06	1e+06	1e+06	47.1	1e+06	NA	NA	NA	1.64	0.594	8.3	1.69	2.72	1.46	0.185	0.0929	8.37	26.5	0.612	1.43	6.21	37.3	3.44	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	77.8	93.4	102	77.8	93.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.51762528930563	-100
C439687691	 439687-69-1	Nelivaptan	SSR149415	ACPR1B	Pharma Class 4.44	Pharmaceutical	633	70	0.11	11	0.017	23	11	0.48	3.9	7.2	4.6	0.55	4.5	0.29	1.6	9.3	3.3	3.9	4.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.65662291432217	0.499705696308777	2.64	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47.8	1e+06	NA	NA	NA	4.55	0.448	4	0.367	6.06	0.907	9.52	0.604	2.54	15.2	1.98	7.11	7.09	68	30.9	NA	NA	NA	100	100	100	100	100	100	100	100	22	200	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.499705696308777	-100
C4418262	 4418-26-2	Sodium dehydroacetate (3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione sodium)	Sodium dehydroacetate		flavone	Chemical reactant/Plasticizer/pesticide	632	9	0.014	9	0.014	23	0	0	4.37	6.4	5.4	0.61	3	0.29	0.22	12	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.124	0	0	0	0	0	0	0	0	4.44e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.124	0	0	0	0	0	0	0	2.26524317886539	5.76062816690609	0.04	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	42.8	1e+06	1e+06	1e+06	NA	NA	NA	4.97	0.429	6.36	0.789	2.38	0.588	0.839	0	4.99	3.79	1.59	40.7	3.3	6.46	6.33	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.76062816690609	-100	-100	-100
C4437858	 4437-85-8	Butylene carbonate (1,3-Dioxolan-2-one, 4-ethyl-)	Butylene carbonate		carboxylate anhydride	Solvent	125	3	0.024	3	0.024	5	0	0	4.08	4.8	4.6	0.25	3	0.29	-0.53	6	0.68	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.143975573760174	NA	-0.424	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.38	1.44	1.08	2.02	5.38	1.45	3.15	0.0244	6.04	4.71	0.856	6.14	15.5	5.21	11.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C444610917	 444610-91-7	(2-ethyl-4-{[(4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl)methyl]sulfanyl}phenoxy)acetic acid	PharmaGSID_47315	PPARx [ PPARA PPARG ]	Pharma Class 4.166	Pharmaceutical	633	144	0.23	16	0.025	23	19	0.83	3.81	7.9	5	0.5	4.8	0.29	1.7	10	4	3.8	5.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00436	0	0	0	0.279	0	0	0	0	0	0	6.58e-06	0	0	1.86e-06	0	0	0	0	0	0	0	0	0	0	0	0.00436	0	0	0	0.0579	0	0	0	0	0	0	1.54514674749503	-5	6.272	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0	0	0	0	0	1	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.5	1e+06	56.9	1e+06	1e+06	9.99	1e+06	NA	NA	NA	0.125	0.204	2.31	0.346	2.38	0.255	0.184	1.42	21.7	18.2	19.6	4.52	3.02	86.7	29.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	7.4	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.88209382321732	-100	-100	1.70074380918415	-100
C4449518	 4449-51-8	Cyclopamine	Cyclopamine		steroid X	Pharmaceutical	632	19	0.03	3	0.0047	23	4	0.17	4.29	7.2	4.8	0.26	4.6	0.29	1.7	8.8	2.9	4.1	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00783	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.7	0	0	0	5.56	6.14385337348176	-0.10624217946625	4.977	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.55	0.902	3.2	26	1.91	3.58	1.71	0.302	9.38	1.57	1.81	4.74	12.6	3.09	14.5	NA	NA	NA	100	100	100	100	100	100	100	100	33.3	11.1	38.3	46	26.6	38.3	46	-100	-100	-100	-100	-100	-100	-0.10624217946625	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C445295045	 445295-04-5	CP-671305	CP-671305	PDE4	Pharma Class 4.166	Pharmaceutical	632	7	0.011	7	0.011	23	0	0	4.31	6.4	5	0.4	3	0.29	0.84	12	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0541	0	0	0	0	0	0	0	0	0	0	1.73e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0541	0	0	0	0	0	0	0	0	0	0	2.93812589615025	7.11432174828435	3.674	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	15.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.23	0.119	6.9	2.89	3.38	1.73	0.302	0.383	25.4	9	2.28	2.18	11.7	2.16	2.46	NA	NA	NA	100	100	100	100	100	100	100	100	22	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.11432174828435	-100	-100	-100	-100	-100	-100
C4455269	 4455-26-9	N-Methyldioctylamine	N-Methyldioctylamine		amine ter	Chemical reactant	632	12	0.019	12	0.019	23	0	0	3.92	6.7	4.6	0.62	3	0.29	1.1	13	2.8	NA	NA	0	0	0	0	0	0.151	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0217	0.00889	0	0	0	0	0	0	0	0	0	0.151	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0217	0.00889	0	0	0	0	0	0	0	0	0	0.00184143607442799	5.59321747195551	5.546	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.151	0.151	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	23.3	31.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.858	0.452	9.58	0.811	2.82	0.809	1.92	0.433	91.4	59.2	5.27	14.4	12	6.5	5.49	NA	NA	NA	100	100	100	100	100	100	100	100	202	202	77.4	92.9	101	77.4	92.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.25315497684156	5.93327996706945	-100	-100	-100	-100	-100
C446720	 446-72-0	Genistein (GEN) (4',5,7-Trihydroxyisoflavone)	Genistein	ESR1	genistein-like	Natural product	643	84	0.13	21	0.033	23	11	0.48	3.76	7.8	4.8	0.29	4.7	0.29	1.2	10	4	3.9	5.1	0.801	0	0.0599	0	0	0	0	0	0	0	0.0164	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.499	0	0.0599	0	0	0	0	0	0	0	0.0164	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	41.9	0	0	55.4	32.4	18.456145550146	5.8067832549399	1.662	73	73	4660	15	15	2.297	0	0	-10000	3	3	-2.4	17	7	0.801	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	0.0983	0.0167	0.0901	2.29	2.53	1.15	1.46	0.144	0.113	1.44	1.46	0.0834	0.0672	7.77	0.588	0.0819	26.3	1e+06	97	99.3	94.1	180	198	191	195	159	158	101	85.2	102	105	116	230	137	62.9	9.13	50	50	50	100	100	100	100	100	100	100	100	200	66.7	15.1	40.6	6.25	38.3	4.11	7.26204716794192	9.89373610163314	7.39136471931673	3.7231256035756	3.57515564267349	4.74572801723725	4.39138321374187	7.83036256518075	8.19027622069946	4.41186127971377	4.39138321374187	7.33700359804807	7.97615604027173	2.46257063758037	6.29485994222467	8.18594588695799	0.652355483439651	-100
C446866	 446-86-6	Azathioprine	Azathioprine	DNA	thioguanine thiazole nitrate	Pharmaceutical	632	22	0.035	2	0.0032	23	8	0.35	4.04	6.6	4.6	0.3	4.6	0.29	2.3	6.8	2.5	3.7	4.8	0	0	0	0	0	0.0375	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0739	0.000172	0	0	0	0	0	0	0	0	0	0.000846	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000649	0.000172	0	0	0	0	10.6	0	0	0	3.53	8.43110666207991e-06	-5	0.75	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0375	0.0375	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.4	32	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.85	1.87	0.837	2.21	0.757	1.23	0.901	0.521	36.1	26.3	3.03	5.33	1.93	9.91	3.31	NA	NA	NA	100	100	100	100	100	100	100	100	199	199	38.3	46	1.55	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.16237856959089	-100	-100	-100	-100	-100	-100
C4468422	 4468-42-2	3-Phenylhexane	3-Phenylhexane		phenyl alkyl	inert in non-food pesticides	125	7	0.056	7	0.056	5	1	0.2	3.82	4.4	4	0.25	3	0.29	0.24	4.7	0.56	3.8	3.8	0	0	0	0	0	0.145	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000498	0.00259	0	0	0	0	0	0	0	0	0	0.0874	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000498	0.00259	0	0	0	0	0	0	0	0	0	13.3428805403729	5.0156880754449	4.918	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.145	0.145	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	54.5	44	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.01	0.525	24.2	2.03	4.35	1.85	0.112	0.454	80.3	60.8	1.97	6.99	15.5	10.9	7.81	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.84520860764035	5.18616754324946	-100	-100	-100	-100	-100
C451401	 451-40-1	Ethanone, 1,2-diphenyl-	1,2-Diphenylethanone		phenyl-phenyl [COC]	Chemical intermediate	125	10	0.08	10	0.08	5	1	0.2	4.22	4.6	4.4	0.11	3	0.29	-0.41	5.4	0.35	4.2	4.2	0.0294	0	0	0	0	0.129	0	0	0	0	0	0	0	0	0.000684	0	0	0	0	0	0.0515	0	0	0.00628	0	0	0.00562	0	0	0	0	0.0486	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0515	0	0	0.00628	0	0	0	0	0	0	0	14.2833080283437	5.72287757278278	3.213	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.129	0.0996	0	1	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	32.3	1e+06	46	1e+06	1e+06	1e+06	22.7	26.9	1e+06	39.1	1e+06	1e+06	1e+06	NA	NA	NA	4.91	0.727	35.8	13.8	38.1	11.2	0.835	0	59.1	36	2.24	41.3	23.4	1.1	6.54	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.62525765337885	-100	5.10032863097398	-100	-100	-100	5.80276281508321	6.19117626788158	-100	5.89486249659629	-100	-100	-100
C4548532	 4548-53-2	FD   C Red 4 (C.I. Food Red 1) (Ponceau SX)	FD C Red 4		phenyl sulfuric acid dye	Dye	125	5	0.04	5	0.04	5	1	0.2	4.06	5.2	4.6	0.67	3	0.29	0.02	7.4	1.1	4.1	4.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.95996847126254	NA	1.372	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.63	2.17	10.7	3.95	14	2.4	1.2	1.86	11.8	12.4	2.05	4.96	23.9	10.9	33	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C4553622	 4553-62-2	2-Methylpentanedinitrile	2-Methylglutaronitrile		nitrile	Solvent/chemical intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.468796963235823	NA	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.47	0.496	1.7	0.0578	1.66	0.865	0.971	0.165	0.0639	3.92	3.39	2.59	13.4	4	7.66	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C4574043	 4574-04-3	N,N,N-Trimethyltetradecan-1-aminium chloride; 1-Tetradecanaminium, N,N,N-trimethyl-, chloride	Myristyltrimethylammonium chlorideN,N,N-Trimethyltetradecan-1-aminium chloride		quaternary ammonium salt	Emulsifier/catalyst/sanitizer	125	27	0.22	1	0.008	5	4	0.8	3.88	6.4	4.7	0.52	4.6	0.29	0.83	6	2.5	4.4	5.1	0.000527	0.0207	0	0	0	0	0	0.194	0.0302	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00125	0	6.34e-05	0	0	0	0	0	0	0.168	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00125	0	NA	NA	NA	NA	NA	0.00169040719560882	1.17685290605236	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.194	0.193473	1	0	1	0	0	1	1	13 Weak active or BAI other	0	0	1e+06	27.4	14.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	53.3	1e+06	1e+06	1e+06	1e+06	1e+06	0.435	18.6	29.2	NA	67.5	51.5	2.78	0.0314	1.17	0.293	1.48	-0.0574	54.6	0.139	3.02	4.68	1.55	6.44	71.7	81.9	84.6	NA	44.2	44.2	100	100	100	100	100	100	100	100	59	177	67.7	81.2	1.22	67.7	81.2	-100	-0.780313912421425	0.154296500524697	-100	-100	-100	-100	-100	-100	-0.633047360047952	-100	-100	-100	-100	-100	6.02337860914807	1.48319256438126	0.81361103472949
C460004	 460-00-4	1-Bromo-4-fluorobenzene	p-Bromofluorobenzene		phenyl halide	Chemical intermediate	125	4	0.032	4	0.032	5	0	0	3.91	4.5	4.3	0.38	3	0.29	-0.047	5.2	0.62	NA	NA	0.015	0	0	0	0	0.112	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0256	0	0.00389	0	0	0.015	0	0	0	0	0.112	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0256	0	0.00389	0	0	0	0	0	0	0	7.10358575143551	5.66706153041048	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.112	0.097	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	74.4	20.4	1e+06	31.7	1e+06	1e+06	1e+06	NA	NA	NA	1.4	0.928	1.39	0.605	2.99	0.667	1.9	0.367	72.6	54.3	1.95	40.4	18.9	2.28	3.56	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92.8	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.51007040495392	6.28476641528632	-100	6.20634777099121	-100	-100	-100
C4602840	 4602-84-0	Farnesol	Farnesol		alcohol pri ene	flavor and fragrance agent	125	11	0.088	11	0.088	5	1	0.2	4.07	5.2	4.4	0.29	3	0.29	0.93	7.5	1.1	4.5	4.5	0.0123	0	0	0	0	0.00339	0	0	0	0	0	0	0	0	0	0	0	0.0138	0	0	0.1	0	0	0	0	0	0.000336	0	0	0	0	9.21e-05	0	0	0	0	0	0	0	0	0	0	0	0.0563	0	0	0.00675	0	0	0	0	0	0	0	0	0	0	3.5622743003664	6.38602790762161	4.319	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0123	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.6	1e+06	1e+06	36.6	26.5	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.47	0.517	19.6	6.4	11	29.8	6.26	5.26	61.8	46.7	1.55	30.6	7.07	33.5	9.92	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	7.27945899759328	-100	-100	5.51019469788852	6.36843002738302	-100	-100	-100	-100	-100
C461585	 461-58-5	Guanidine, cyano-; 1-Cyanoguanidine; Dicyanodiamide	Cyanoguanidine		thiourea	Curing agent/plasticizer	125	2	0.016	2	0.016	5	0	0	4.27	4.6	4.4	0.22	3	0.29	0	5.4	0.3	NA	NA	0	0	0	0	0	0	0	0.0818	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0818	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.3	0	0	5.40364289878605	-1.008	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0818	0.0818	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.1	1e+06	1e+06	NA	NA	NA	1.62	1.21	1.44	0.952	6.08	1.78	0	0.515	14.1	2.47	0.822	9.93	37.2	3.82	9.79	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.40364289878605	-100	-100
C461023632	 461023-63-2	Aplaviroc hydrochloride	GW873140A - HCl Salt	CCR5	Pharma Class 4.196	Pharmaceutical	632	27	0.043	2	0.0032	23	8	0.35	3.88	6.1	4.7	0.34	4.6	0.29	0.73	5.1	2.2	4.1	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.78586529607327	NA	1.668	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.75	0.079	0.811	0.378	17	0.0024	0.485	0.462	13.1	13.9	1.29	4.36	5.34	16.6	30.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	2.47	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C463401	 463-40-1	Linolenic acid ((9Z,12Z,15Z)-Octadeca-9,12,15-trienoic acid)	Linolenic acid		carboxylic acid ene	cosmetic, flavor and fragrance agents/natural product	125	19	0.15	19	0.15	5	1	0.2	3.83	5.5	4.5	0.55	3	0.29	0.49	8.5	1.6	4.2	4.2	0.00365	0.00913	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0404	0.0881	0	0	0	0	0	0	0	0.00138	0.00347	0	0	3.08e-06	0	0	0	0	0	0	0	0	0	0	0	0	0.0182	0.0881	0	0	0	0	0	0	0	0	0	0	0	0	4.23332062421718	7.16645666321676	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00913	0.00548	0	1	1	0	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.7	9.55	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.32	3.04	2.3	6.9	5.11	25.3	34.5	0.188	7.48	10	2.88	1.57	2.21	6.1	4.76	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	6.8985876959568	7.43432563047672	-100	-100	-100	-100	-100	-100	-100	-100
C4638486	 4638-48-6	5-Chlorosalicylanilide (5-Chloro-2-hydroxy-N-phenylbenzamide)	5-Chlorosalicylanilide		phenol-phenyl  [CON] halide	Pesticide ingredient	125	29	0.23	1	0.008	5	5	1	4.11	6.4	4.9	0.54	5.2	0.29	0.71	4.1	2.3	4.7	5.8	0	0.0374	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.014	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18	26.6	0	0	13.3	4.88015474900968	-1.55373807328891	3.127	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0374	0.0374	0	1	0	0	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	31.3	1e+06	34.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	16.4	NA	NA	NA	2.23	4.86	1.01	52.6	3.57	26.1	1.3	1.38	7.45	14.3	11.7	9.85	12.9	26.7	92.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	8.23	25	76.7	92	-100	-100	-100	-100	-100	-100	-2.01416386712633	-100	-2.14571384224373	-100	-100	-100	-100	-100	-100	-100	-100	-0.50133651049666
C464493	 464-49-3	D-Camphor	D-Camphor		ketone	Chemical reactant/flavoring agent/natural product	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.01027998945945	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.89	4.27	0.35	8.27	0.99	0.284	0.364	0.161	16	0.33	3.73	15.6	-40.2	6.07	29	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C470826	 470-82-6	1,8-Cineol (Eucalyptol) (Cineole)	1,8-Cineol		ether cyclo	Natural product	125	1	0.008	1	0.008	5	0	0	4.3	4.3	4.3	0	3	0.29	NA	4.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.1648173077516	NA	2.42	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.36	0.745	8.23	0.938	1.2	0.29	0.0583	1.23	3.4	8.94	2.91	4.53	19.4	5.14	8.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C4707475	 4707-47-5	Methyl 2,4-dihydroxy-3,6-dimethylbenzoate	Methyl 2,4-dihydroxy-3,6-dimethylbenzoate		salicylate	Fragrance agent	125	8	0.064	8	0.064	5	0	0	4.25	5.2	4.5	0.27	3	0.29	0.63	7.5	0.94	NA	NA	0.0118	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.122	0	0	0	0	0	0.0118	0	0	0	0	5.22e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.122	0	0	0	0	0	0	0	0	0	0	17.3125234750634	5.27655159252997	1.877	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0118	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	41.4	1e+06	41.6	1e+06	1e+06	1e+06	39.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	10.9	0.82	41.9	11.5	44.6	19.3	0.0736	0.739	62.2	18.2	8.81	15.2	4	1.96	2.99	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.25675067127539	-100	5.2495957839592	-100	-100	-100	5.32330832235531	-100	-100	-100	-100	-100	-100
C4712554	 4712-55-4	Diphenyl phosphite	Diphenyl phosphite		phenyl phosphate	Stabilizer (PVC)	125	9	0.072	9	0.072	5	0	0	4.34	5.3	4.8	0.47	3	0.29	0.055	7.8	0.94	NA	NA	0.188	0	0.0277	0	0	0	0	0.0617	0	0	0.0277	0	0	0	0	0	0	0	0	0	0	0.0101	0	0.00359	0	0	0.188	0	0.0277	0	0	3.24e-05	0	0.0617	0	0	0.0277	0	0	0	0	0	0	0	0	0	0	0.0101	0	0.00359	0	0	18.2	0	0	62.9	27	13.922248386281	6.55192944515833	2.183	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	9	6	0.188	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	1e+06	5.2	1e+06	1e+06	1e+06	28.2	45.6	1e+06	1e+06	40.5	42.6	9.95	5.57	1e+06	15.7	7.6	1e+06	1e+06	NA	86.7	NA	21.2	18.1	43	48.6	24.6	24.6	49.4	60.4	27.9	49.7	7.58	60.1	153	2.48	2.92	NA	50	NA	100	100	100	100	100	100	100	100	200	200	76.3	91.6	100	76.3	91.6	-100	7.20167647648426	-100	-100	-100	5.82678997496065	5.11329496880483	-100	-100	5.28938135280803	5.21432960691285	7.77522980940827	8.0059386634456	-100	7.24953628939423	7.29118786420624	-100	-100
C473289622	 473289-62-2	A000362928; AVE7688	Ilepatril	ACE	Pharma Class 4.205	Pharmaceutical	632	10	0.016	0	0	23	2	0.087	4.2	6	5.6	0.54	5.4	0.29	-0.6	2.2	1.8	4.7	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.48718132826452	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.78	0.402	7.47	3.32	2.58	7.94	0.378	0.801	9.6	2.11	1.2	3.2	11.3	2.8	9.73	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C474862	 474-86-2	Equilin	Equilin	ESR1	steroid E	Pharmaceutical	125	31	0.25	31	0.25	5	0	0	4.27	8.9	6.9	1.7	3	0.29	0.065	20	4.7	NA	NA	0.983	0	0	0	0	0	0.0174	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.983	0	0	0	0	0	0.0174	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	68.2	0	0	54.6	40.9	23.2742314547134	15.6556557860051	3.165	7	6	100	0	0	-10000	0	0	-10000	1	1	1.87	15	6	0.983	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	0.00876	0.00763	1e+06	0.338	0.1	0.1	0.1	0.117	0.1	0.3	0.1	0.0303	0.0544	0.00556	0.00118	0.00203	1e+06	1e+06	105	99.8	NA	196	182	172	138	128	130	100	99.3	101	120	130	141	161	3.28	5	50	50	NA	100	100	100	100	100	100	100	100	2.47	2.47	34.3	41.1	25	34.3	41.1	16.6828871850059	16.8879274160445	-100	12.3948672816606	14.2029697014647	14.2029697014647	14.2029697014647	13.9698762454348	14.2029697014647	12.5719300788819	14.2029697014647	16.0112462465058	15.4009938895043	19.0461855120534	21.3474959104677	19.5065785171936	-100	-100
C478149530	 478149-53-0	PHA-00543613	PHA-00543613	CHRNA7	Pharma Class 4.86	Pharmaceutical	632	11	0.017	11	0.017	23	0	0	4.23	8	5	1.1	3	0.29	1.4	17	3.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.19695241274751	NA	1.377	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.23	0.535	0.637	2.24	0.332	1.42	9.62	0.165	10.6	3.27	0.649	3.19	7.08	4.82	5.33	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C478263988	 478263-98-8	A002032959B	AVE3295	KCNA5	Pharma Class 4.320	Pharmaceutical	632	26	0.041	6	0.0095	23	4	0.17	3.82	7.4	4.9	0.67	4.9	0.29	0.94	8.6	3.6	4.6	5.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.282	0	0	0	0	0	0	0	0	0	0	2.41e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.123	0	0	0	0	0	0	0	0	0	0	0.182822576747904	-5	4.865	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.305	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.25	0.261	1.97	0.726	1.7	0.676	0.582	0.202	19.7	12.8	4.73	9.12	4.44	14.5	12.5	NA	NA	NA	100	100	100	100	100	100	100	100	191	191	73.2	87.9	95.5	73.2	87.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C480400	 480-40-0	Chrysin	Chrysin		phenol benzopyran	Flavone	125	20	0.16	1	0.008	5	3	0.6	4.25	5.6	5	0.32	4.7	0.29	-0.56	3	1.3	4.4	5.1	0.157	0	0	0	0	0.0633	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0187	0	0	0.00751	0	0	0.00775	0	0	0	0	0.0681	0	0	0	0	0	0	0	0	0	0	0	0.000634	0	0	0.0187	3e-07	0	0.00053	0	0	31.3	0	0	30	20.4	18.0279880844042	-5	2.359	9	8	1.568	2	2	0.301	0	0	-10000	0	0	-10000	8	5	0.157	0	0	1	0	1	1	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.4	1e+06	10.3	1e+06	1e+06	2.55	2.69	23.7	22.3	7.43	56.4	1e+06	NA	NA	NA	5.87	9.66	6.44	67.2	8.78	93.5	0.651	0.316	51.3	23.9	60.1	173	71.5	77.4	17.3	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	34.3	92	25	76.7	8.23	-100	-100	-100	-100	-100	-100	1.54638924620016	-100	1.56073366933238	-100	-100	3.16433210044106	-100	0.876792408373658	0.967189488871284	1.56342449016512	-0.41037847177571	-100
C480637	 480-63-7	2,4,6-Trimethylbenzoic acid	2,4,6-Trimethylbenzoic acid		phenyl carboxylic acid	Chemical reactant	125	3	0.024	3	0.024	5	0	0	4.16	4.3	4.2	0	3	0.29	0.71	4.5	0.16	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	17.7241721573484	4.50266997773038	2.276	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	1	0	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.8	68.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.07	2.14	3.47	8.08	8.17	0.817	74.2	74	4.09	1.04	1.59	7.37	10.4	2.98	9.02	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.50266997773038	4.50266997773038	-100	-100	-100	-100	-100	-100	-100
C484173	 484-17-3	9-Phenanthrol	9-Phenanthrol	TRPM4	PAH-ol	Pharmaceutical	633	118	0.19	6	0.0095	23	20	0.87	3.83	7.5	5.1	0.3	5	0.29	1.3	8.6	3.7	4.6	5.8	0	0.0456	0	0	0	0	0	0	0.177	0	0	0	0	0	0	0	0	0	0.0233	0	0	0	0	0	0.00917	0	0	0	0	0	3.9e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0073	0	0	0	0	0	0.000978	0	0	58	0	0	29	21.6855758897177	0.119562967553438	3.192	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.177	0.177	0	0	1	0	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.22	1e+06	1e+06	1e+06	42.3	1e+06	1e+06	10.3	22.5	NA	NA	NA	1.91	1.08	9.72	1.4	13.5	2.11	46.3	0.139	14.4	4.07	22.9	4.83	4.46	135	103	NA	NA	NA	100	100	100	100	100	100	30	100	200	200	76.7	92	0.975	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.770123241857453	-100	-100	-100	-1.10878053787581	-100	-100	0.988480743979171	-0.17157157774706
C486566	 486-56-6	(-)-Cotinine	Cotinine		Pharma Class 3.112	Metabolite of nicotine	632	2	0.0032	0	0	23	2	0.087	4.88	4.9	4.9	0.05	5.1	0.29	0	-0.62	0.067	4.4	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0578016977479201	NA	0.332	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.03	1.15	0.452	1.28	0.585	0.665	2.13	0.12	8.29	1.01	1.01	3.14	11.5	5.92	3.49	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C486668	 486-66-8	Daidzein (4',7-Dihydroxyisoflavone)	Daidzein		genistein-like	Flavone	582	41	0.07	13	0.022	19	3	0.16	4.38	6.9	5	0.55	4.6	0.29	0.85	7.9	2.6	4.4	4.7	0.63	0	0.052	0	0	0.0127	0	0	0	0	0.0506	0.00178	0	0	0	0	0.00197	0	0	0	0.000601	0	0	0.000685	0	0	0.334	0	0.052	0	0	0.0127	0	0	0	0	0.0506	0.00178	0	0	0	0	0.00197	0	0	0	0.000601	0	0	0.000685	0	0	49.2	0	56.9	100	68.7	18.5210500660641	4.5804180624537	1.761	27	25	17000	7	7	108.5	0	0	-10000	1	1	-2.8	16	6	0.63	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	0.481	0.116	0.173	14.1	4.16	4.88	2.56	0.854	0.747	9.92	10.6	0.269	0.336	3.13	1.53	0.482	1e+06	1e+06	63.3	103	70.4	200	90.8	184	120	158	147	93.7	88.8	89.1	97.7	100	241	247	13.9	18.1	50	50	50	100	100	100	100	100	100	100	100	200	66.7	34.3	18.4	6.25	76.7	92	5.20551361458039	7.31707771600847	6.72366652549311	1.32545272457593	3.13768839190002	2.90069569201435	3.85849089227402	5.48837109562985	5.68711342400781	1.84748330622966	1.74905032006712	6.61665827205174	6.28484395980086	4.11329315601013	5.17594421725385	5.85534569136181	-100	-100
C487069	 487-06-9	5,7-Dimethoxy-2H-chromen-2-one (2H-1-Benzopyran-2-one, 5,7-dimethoxy-) (5,7-Dimethoxycoumarin)	5,7-Dimethoxy-2H-chromen-2-one		coumarin-like	natural substances and extractives/bio-active	125	6	0.048	6	0.048	5	0	0	4.06	4.9	4.4	0.24	3	0.29	0.19	6.6	0.86	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14.4800112930008	NA	1.424	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.531	1.62	23.7	9.08	6.66	5.76	0.104	0.656	14	4.53	2.39	3.57	4.57	5.32	5.06	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C489010	 489-01-0	2,6-Di-tert-butyl-4-methoxyphenol	2,6-Di-tert-butyl-4-methoxyphenol		phenol alkoxy	antioxidant	125	9	0.072	9	0.072	5	0	0	4.25	6.3	4.6	0.51	3	0.29	0.92	11	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.124	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.124	0	0	0	0	0	0	0	0	0	0	20.0016805073621	5.43669237975574	3.927	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	55.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	54.5	24.1	4.22	1.47	20.4	21.7	0.885	0.167	32.1	6.2	1.94	4	2.4	5.43	15.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	4.81892799773845	-100	-100	-100	-100	-100	-100	-100	6.05445676177302	-100	-100	-100	-100	-100	-100
C4904614	 4904-61-4	1,5,9-Cyclododecatriene	1,5,9-Cyclododecatriene		alkene cyclo	Chemical intermediate	632	9	0.014	9	0.014	23	1	0.043	3.84	5	4.4	0.39	3	0.29	0.6	7	1.2	5.4	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.06461035915942	6.20435155129512	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	8.94	1e+06	1e+06	1e+06	1e+06	1e+06	66.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.44	0.139	2160	0.876	11.8	3.46	0.415	0.422	27.1	9.66	1.58	5.32	10.4	6.54	5.5	NA	NA	NA	100	100	30	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	7.53231988508092	-100	-100	-100	-100	-100	4.87638321750932	-100	-100	-100	-100	-100	-100
C491805	 491-80-5	Biochanin A	Biochanin A		genistein-like	Flavone	125	38	0.3	5	0.04	5	2	0.4	3.89	6.8	4.9	0.75	4.9	0.29	0.46	6.4	2.9	4.6	5.2	0.523	0	0	0	0	0.0225	0	0	0	0	0.00952	0	0	0	0.000453	0	0	0	0	0	0.0504	0	0	0.0263	0	0	0.166	0	0	0	0	0.0225	0	6.32e-05	0	0	0.00952	0	0	0	0.000453	0	0	0	0	0	0.0504	0	0	0.0263	0	0	47.6	0	0	40.7	29.5	16.8115709897034	2.26296907125487	2.5	11	11	1.568	5	5	1.785	0	0	-10000	1	1	-2.92	16	7	0.523	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	14.8	0.652	1e+06	13	11.8	3.88	6.26	2.24	2.54	11.2	8.93	0.423	0.437	12.9	0.679	0.526	39.5	1e+06	53.2	66.4	NA	74.4	95.8	96.9	122	141	125	82.1	75.3	101	97.8	57.6	229	114	73	4.79	50	50	NA	30	100	30	30	30	30	100	30	22.2	66.7	34.5	18.5	25	76.7	92	-0.790481278668133	3.84505473251134	-100	0.537176706843254	0.680963468796657	2.33227147777404	1.62210310659172	3.14787018773398	2.96126890797594	0.758440329408433	1.09470655414292	3.63782979883368	5.54794582158393	1.10189350880417	5.47319925383651	4.81678592659281	-0.55952336268335	-100
C493527	 493-52-7	Methyl red	Methyl red		aniline-phenyl [NN] alkylate carboxylic acid	Dye	125	21	0.17	1	0.008	5	2	0.4	4.17	6.1	4.5	0.21	4.5	0.29	2.6	5.3	1.9	4.3	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.994251946746987	NA	5.838	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.931	0.369	5.21	0.269	1.63	0.984	0.184	5.6	3.41	5.07	0.861	7.29	1.67	32.9	7.85	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	22.2	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C4940118	 4940-11-8	2-Ethyl-3-hydroxy-4H-pyran-4-one	2-Ethyl-3-hydroxy-4H-pyran-4-one		phenol ketone	Flavoring agent	125	3	0.024	3	0.024	5	0	0	4.69	5	4.9	0.084	3	0.29	-0.61	6.8	0.31	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.088	0	0	0	0	0	0	0	0	0	4.5e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.088	0	0	0	0	NA	NA	NA	NA	NA	14.4622256098734	7.86090566936609	1.584	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.85	0.0869	12.1	0.38	0.0166	2.15	1.5	0.216	5.54	25.3	0.746	2.72	2.88	2.11	4.21	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.86090566936609	-100	-100	-100	-100	-100
C49562289	 49562-28-9	Fenofibrate	Fenofibrate	PPARA	phenol-phenol [CO] alkoxy halide carboxylate	Pharmaceutical	632	65	0.1	3	0.0047	23	10	0.43	4.06	6.2	4.7	0.25	4.6	0.29	1.7	5.4	2.2	4.5	4.8	0	0	0	0	0	0.0419	0	0	0.00115	0	0	0	0	0	0	0	0	0	0	0	0	0.0175	0	0	0.0629	0	0	0	0	0	0	0	0	0	4.15e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.32e-06	0	0	0	0	0	0	13.1041522324261	0.399404523675792	4.745	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.0419	0.0419	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.4	26.9	1e+06	1e+06	1e+06	39.8	51.8	NA	NA	NA	0.173	0.0661	1.02	1.07	1.57	1.05	0.339	0.613	78.7	48.9	2.04	8.87	7.13	49.8	59.4	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.849293884428558	0.664154580411172	-100	-100	-100	0.23770288939303	-0.15353325952959
C496468	 496-46-8	Glycoluril	Glycoluril		hydantoin	Slimicide/fertilizer	125	5	0.04	5	0.04	5	0	0	4.64	5.2	4.8	0.23	3	0.29	0.25	7.4	0.52	NA	NA	0.0609	0.153	0	0.00291	0.000143	0	0	0	0	0	0	0	0	0	0	0.00487	0.00048	0.0494	0	0.0633	0	0	0	0	0	0	0.0609	0.153	0	0.00291	0.000143	0	0	0	0	0	0	0	0	0	0	0.00487	0.00048	0.0494	0	0.0633	0	0	0	0	0	0	35.5	0	0	0	11.8	1.19938228652731e-12	6.93798126080786	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	2	0.153	0.0921	0	1	1	0	0	0	0	24 ER Antagonist	0	0	1e+06	1e+06	1e+06	1e+06	23	1e+06	16.1	22.9	7.02	1e+06	7.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.89	45.1	9.81	106	52.5	84.7	3.71	101	2.17	2.14	0.89	7.81	6.11	5.94	21.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	6.12940005811542	-100	6.65893260744804	6.13586907159521	7.89126391024358	-100	7.87444065663707	-100	-100	-100	-100	-100	-100	-100
C496720	 496-72-0	3,4-Diaminotoluene (1,2-Benzenediamine, 4-methyl-)	3,4-Diaminotoluene		aniline	Chemical intermediate	632	30	0.047	2	0.0032	23	4	0.17	4.23	6	4.9	0.33	5	0.29	0.48	3.3	1.7	4.7	5.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.359	0	0	0	0	0	0	0	0	3.45e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.119	0	0	0	0	0	0	0	1.41673603888343	0.553841132486777	0.526	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	0	0	1	0	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47	1.07	1e+06	58.3	1e+06	NA	NA	NA	21.6	0.595	2.56	1.06	4.97	1.3	0.609	0.326	5.82	2.31	27.2	45	4.02	36.7	3.18	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.9	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.21140841671942	4.40421177827165	-100	-1.5312799640919	-100
C499752	 499-75-2	Isopropyl-o-cresol	Carvacrol		phenol alkyl	Fungicide/natural product	125	5	0.04	5	0.04	5	0	0	4.02	4.7	4.4	0.06	3	0.29	0.071	5.9	0.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0088	0	0.00408	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0088	0	0.00408	0	0	0	0	0	0	0	0	0	0	0	0	0	0	20.9929681091084	5.16640768795085	3.296	1	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	2	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	41.9	1e+06	46.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.2	2.63	35.6	12	39.7	12.1	0.225	0.164	10.8	2.98	1.75	9.37	12	2.89	5.88	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.23892769318489	-100	5.09388768271682	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C499832	 499-83-2	2,6-Pyridinedicarboxylic acid	2,6-Pyridinedicarboxylic acid		pyridine carboxylic acid	inert in non-food pesticides	125	1	0.008	1	0.008	5	0	0	4.64	4.6	4.6	0	3	0.29	NA	5.6	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.75e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.16e-06	0	0	0	0	0	0	0	0	0	0	1.57825825257195	-5	0.363	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	33.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.991	0.0307	1.12	0.53	1.04	0.99	0.0686	0.34	22.5	1.63	2.08	12.6	7.91	9.73	14.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C500001	 50-00-0_1	Formalin	Formalin				129	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.76	1.06	0.861	2.06	0.772	2.82	1.03	0.312	10.2	6.36	4.4	6.55	9.49	2.84	3.45	NA	NA	NA	100	100	100	100	100	100	100	100	208	208	38.3	46	104	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C50146	 50-14-6	Ergocalciferol (Calciferol)	Ergocalciferol		alcohol sec alkene cyclo	Vitamin	125	18	0.14	1	0.008	5	4	0.8	4.25	7.2	4.6	0.41	4.4	0.29	2.6	9.4	2.9	4.3	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.168	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0141	0	0	0	0	0	0	13.9040107271819	4.93929843185157	7.318	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	1	0	0	0	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	0.0686	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39	1e+06	NA	NA	101	2.55	1.36	2.58	0.965	1.48	3.34	0.385	0.126	9.19	9.83	3.93	32.1	17.2	107	13.7	NA	NA	0.0686	100	100	100	100	100	100	100	100	200	200	38.3	46	25	76.7	46	-100	-100	8.8036474065307	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.07494945717243	-100
C50215	 50-21-5	Lactic acid (Propanoic acid, 2-hydroxy-) (DL-Lactic Acid)	Lactic acid		alcohol sec carboxylic acid	Natural product	125	4	0.032	4	0.032	5	0	0	4.5	7.4	4.6	0.11	3	0.29	1.1	15	2.9	NA	NA	0.00138	0	0	0	0	0	0	0.451	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00138	0	0	0	0	0	0	0.451	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.8	0	0.547660583511331	10.419181350845	-0.204	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.451	0.44962	0	0	1	0	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.3	1e+06	1e+06	1e+06	1e+06	0.0433	1e+06	1e+06	NA	NA	NA	3.4	1.69	3.47	0.766	5.74	3.71	1.01	35.2	4.92	2.53	2.66	14	35.5	18.9	13.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.87494456094924	-100	-100	-100	-100	14.9634181407407	-100	-100
C50226	 50-22-6	Corticosterone (CORT)	Corticosterone	NR3C1	steroid C	Pharmaceutical	582	36	0.062	19	0.033	19	4	0.21	4.17	7.7	5.9	1.1	5	0.29	0.037	9.5	3.6	4.5	6.2	0.0233	0	0	0	0	0.0127	0	0.228	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0308	0	0	0	0	0.00214	0	0	0	0	0	0	0.42	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	23.1	0	10.3559004923067	2.38571796861805	1.94	4	2	-3	0	0	-10000	0	0	-10000	1	0	-10000	3	2	0.228	0.2047	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	49.7	22.8	1e+06	1e+06	0.018	1e+06	1e+06	NA	NA	NA	2.02	0.627	1.07	1.13	2.94	3.95	0.623	0.283	29.8	50.4	2.56	8.56	47	0.979	6.71	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.63815106137142	-0.79464297292037	-100	-100	9.58994794014595	-100	-100
C50271	 50-27-1	Estriol (E3)	Estriol	ESR1	steroid E	Pharmaceutical	125	21	0.17	21	0.17	5	0	0	4.36	9.2	6.7	1.4	3	0.29	0.019	21	4.9	NA	NA	0.942	0	0	0	0	0	0.0154	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.942	0	0	0	0	0	0.0154	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	59	0	83.5	51.5	64.6	22.4982509985336	15.382069309947	2.45	28	28	2	4	4	1.944	0	0	-10000	1	1	0	15	6	0.942	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	0.00763	0.0229	0.0421	0.666	0.438	0.1	0.189	0.157	0.1	0.224	0.212	0.0411	1e+06	0.000821	0.000589	0.00203	1e+06	1e+06	103	102	99.1	163	180	117	146	204	172	113	100	79.9	0	116	98.3	121	4.77	9.4	50	50	50	100	100	100	100	100	100	100	100	200	100	76.7	46	25	38.3	46	16.8879274160445	15.2562393390969	14.3522282509242	11.3879219904971	12.0100896301127	14.2029697014647	13.257884668516	13.5332864878812	14.2029697014647	13.0056464005571	13.0873901413858	15.7747789266001	-100	21.8860426723419	22.3790858051252	19.5065785171936	-100	-100
C50282	 50-28-2	Oestradiol; E2; Oestrogen; (Estradiol; Estrogen)	17beta-Estradiol	ESR1	steroid E	Pharmaceutical	651	64	0.098	30	0.046	23	11	0.48	3.81	9.8	5.4	1.3	4.8	0.29	0.62	17	5.9	4.3	4.9	1.01	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.718	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	100	0	83.6	63.6	82.4	22.8010811182885	11.2997177924619	4.004	247	247	2	61	61	2	0	0	-10000	1	1	2.53	17	7	1.01	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	0.000174	0.0229	0.00164	0.0612	0.0569	0.0316	0.0296	0.0132	0.0101	0.001	0.00204	0.091	0.091	0.000335	0.000589	0.00338	23.4	1e+06	105	100	97	170	136	120	142	118	107	111	95.6	100	97	109	96.6	198	63.6	10.7	50	50	0.1	100	100	100	100	100	100	100	100	200	66.7	38.3	20.6	6.25	76.7	46	16.4260990841858	9.18131636878848	13.0954717424652	8.8570372686757	8.96519576327984	9.83836708236101	9.93543669653836	11.1343658778023	11.5317753947923	14.9650493020903	13.9065781767255	8.77777494482385	8.77777494482385	17.141936612221	16.3041628348168	12.6747287279633	0.582131649497943	-100
C50293	 50-29-3	p,p'-DDT (Dichlorodiphenyltrichloroethane) (DDT)	p,p'-DDT	Ion channel Na	phenyl-phenyl [C] chloro	Insecticide	632	93	0.15	3	0.0047	23	15	0.65	4.08	5.9	4.7	0.19	4.6	0.29	1.2	4.4	1.8	4	5.2	0.27	0	0	0	0.0282	0.0376	0.000492	0	0	0	0	0	0	0	0	0	0.00145	0	0.00374	0	0.0291	0	0	0.00606	0	0	0.0479	0	0	0	0.058	0.0376	0.000492	0	0	0	0	0	0	0	0	0	0.00145	0	0.00374	0	0.0291	6.7e-07	0	0.00606	0	0	28.9	0	0	0	9.63	9.19963565145182	1.63025556889941	6.911	7	6	-0.783	5	4	0.845	0	0	-10000	1	1	-1.6	10	5	0.27	0	0	1	1	1	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	38.9	1e+06	39	1e+06	12.5	1e+06	4.59	3.48	3.58	8.32	15.3	4.28	1e+06	21.5	1e+06	NA	NA	NA	59.3	1.34	172	22	48.8	20.8	92.9	91.4	93.8	99	17.7	38.8	37.4	38.5	12	NA	NA	NA	100	100	100	100	100	100	30	30	200	66.7	77.1	41.4	6.25	38.3	46	-100	-100	-100	-0.202952633077168	-100	-0.20676428149863	-100	1.48250383337283	-100	2.969884606635	3.38090278126886	1.15292962351801	1.13282137601724	1.73567531619778	3.62695315925781	-100	1.23060190730232	-100
C50351	 50-35-1	Thalidomide	Thalidomide		thalidomide-like	Pharmaceutical	636	6	0.0094	6	0.0094	23	0	0	4.31	5.8	5.3	0.45	3	0.29	-0.35	9.7	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.576610544345449	NA	0.331	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.643	0.186	3.07	1.83	0.686	3.53	1.18	1.85e-17	5.98	1.16	4.19	11.1	7.58	5.61	4.05	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C50419	 50-41-9	Clomiphene citrate (Clomid)	Clomiphene citrate	ESR1	tamoxifen-like	Pharmaceutical	596	188	0.32	23	0.039	19	17	0.89	4.31	8	5	0.33	5	0.29	1.8	10	3.7	4.4	6.6	0.00362	0.784	0.0363	0	0	0	0	0	0	0	0.0183	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00362	0.417	0.0363	0	0	0	0	0	0	0	0.0183	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	60.4	80.6	0	70.5	10.4764501819267	6.40832409919942	7.104	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	13	4	0.784	0.78038	1	1	1	0	0	0	1	24 ER Antagonist	0	0	0.0317	0.00975	0.187	0.227	0.287	0.1	0.34	0.11	0.117	0.1	0.193	1e+06	1e+06	1e+06	1e+06	1e+06	0.725	6.32	96.2	101	99.3	201	346	245	368	179	218	104	102	5.32	15.6	8.22	7.67	8.35	115	92.6	42	59.5	42	100	100	100	100	100	100	30	100	168	168	64.4	77.3	4.41	64.4	77.3	7.98753291398636	9.73799238134164	5.35261247911747	6.19996209893098	5.85176709682794	7.41703694940515	5.6001755882976	7.27553600198282	7.18394349337522	7.41703694940515	6.44085892148758	-100	-100	-100	-100	-100	5.02922274045309	1.81453567498145
C50555	 50-55-5	Reserpine	Reserpine	Slc18a2 VMAT1 VMAT2	Pharma Class 4.44	Pharmaceutical	633	80	0.13	5	0.0079	23	13	0.57	3.83	6	4.7	0.28	4.6	0.29	0.53	4.8	2.2	4	4.8	0	0	0	0	0	0	0	0	0.217	0	0	0	0	0	0	0	0	0	0	0	0	0	0.048	0	0.0189	0	0	0	0	0	0	0	3.11e-06	0	0.00626	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0582	0	0.0189	0	0	0	0	0	0	4.47537070748229	2.8180721983818	5.289	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.217	0.217	0	0	0	0	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.9	15.5	1e+06	10.4	18.9	NA	NA	NA	2.68	0.17	1.75	0.201	3.21	0.321	1.42	2.36	11.5	0.783	24.1	41.1	12.7	52.1	84	NA	NA	NA	100	100	100	100	100	100	100	100	18.8	18.8	38.3	34.8	21.1	76.6	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.91275536273251	1.68718288210387	-100	2.27960354467544	1.39274700401537
C50657	 50-65-7	Niclosamide	Niclosamide		phenol-phenyl  [CON] nitrate halide	Unknown; used against molluscs	736	90	0.12	2	0.0027	24	19	0.79	4.27	7.8	5.9	0.43	6	0.29	-0.28	6.1	3.5	5.3	6.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.475	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0192	0	0	0	0	0	3.73140750069239	1.33347491752371	2.931	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.837	NA	NA	NA	0.115	0.165	0.592	1.23	0.462	-0.764	0.353	1.71	10.1	11.4	1.4	32.3	16.6	14.9	108	NA	NA	NA	100	100	100	100	100	100	100	100	1.4	1.4	38.3	0.368	0.78	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.33347491752371
C50704	 50-70-4	d-Sorbitol	D-Glucitol		sugar alcohol	Sweetening Agents	125	2	0.016	2	0.016	5	0	0	4.67	5.6	5.1	0.71	3	0.29	0	9	0.95	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.15663282651351	NA	-3.092	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.5	2.12	2.69	2.51	1.73	2.35	4.57	0.183	11	4.79	0.531	1.63	9.8	3.02	5.13	NA	NA	NA	100	100	100	100	100	100	100	100	7.15	21.4	74	88.8	93.1	74	88.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C50782	 50-78-2	Acetylsalicylic acid	Aspirin	PTGS2	phenyl carboxylic acid alkoxy	Pharmaceutical	632	16	0.025	16	0.025	23	0	0	3.83	6	4.2	0.33	3	0.29	1.2	10	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.0852213000701	NA	1.178	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.66	1.1	4.72	2.32	2.01	0.699	0.367	0.179	16.4	4.85	1.29	3.96	21.1	5.27	5.13	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C50817	 50-81-7	L-Ascorbic acid	L-Ascorbic acid		ascorbate	Natural product	125	2	0.016	2	0.016	5	0	0	4.16	4.6	4.4	0.32	3	0.29	6.3e-15	5.4	0.43	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.207	0	0	0	0	0	0	0	0	5.31e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.207	0	0	0	0	0	0	0	2.56148253012225	5.5102662858223	-1.852	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	1	0	0	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	68.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.7	1e+06	1e+06	1e+06	NA	NA	NA	3.1	42.5	7.16	8.45	5.11	1.6	0.281	0.32	4.02	8.17	1.05	60.2	2.12	5.53	7.44	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	92	100	38.3	46	-100	-100	-100	-100	4.50266997773038	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.51786259391421	-100	-100	-100
C500389	 500-38-9	Nordihydroguaiaretic acid	Nordihydroguaiaretic acid	ALOX5	phenol-phenol [C4]	Pharmaceutical	125	44	0.35	44	0.35	5	1	0.2	4.24	6.4	5.1	0.69	3	0.29	0.45	12	2.2	4.5	4.5	0.277	0.0337	0.0613	0	0	0	0	0	0	0	0.0464	0.0128	0	0	0	0	0	0	0.00278	0	0	0	0	0	0	0	0.0633	0.0653	0.0613	0	0	0	0	0	0	0	0.0464	0.0128	0	0	0	0	0	0	0.00278	0	0	0	0	0	0	0	14.9	0	44.3	0	19.7	22.3813889864615	8.15756636423803	2.296	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	16	6	0.277	0	1	1	1	1	1	0	1	13 Weak active or BAI other	0	0	8.98	0.583	1.65	7.65	5.73	3.22	5.46	3.48	4.91	1.26	5.35	6.29	6.64	48.9	8.52	1e+06	57	1e+06	67.1	89.9	94.6	174	56.8	161	323	113	26.2	81.4	78.9	54.5	46.5	29.4	36.6	6.31	74.3	22	50	50	50	100	100	100	100	100	100	30	30	200	22.2	76.7	92	6.25	76.7	92	6.39055844479605	10.4503971738801	8.90586568423482	7.7636706640075	8.19271586621948	9.04836246577358	8.26437441927479	8.93307907438411	8.42200544681293	10.4413515784903	8.29459007588343	8.27144239102807	8.08756008614901	5.56281628197986	8.15701183768537	-100	5.33526033720915	-100
C501027492	 501027-49-2	3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1H-indol-1-yl}propanoic acid	PharmaGSID_47268	PPARG (?)	Pharma Class 3.172	Pharmaceutical	632	30	0.047	8	0.013	23	2	0.087	4.19	7.8	4.9	0.68	4.6	0.29	1.3	11	3.6	4.5	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.95766674176588	0.0204644843458499	5.568	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	57.2	1e+06	NA	NA	NA	1.64	0.622	2.36	0.82	0.746	1.88	0.162	1.2	4.94	1.67	0.734	4.61	15.8	41.8	9.75	NA	NA	NA	100	100	100	100	100	100	100	100	200	66	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.0204644843458499	-100
C50471448	 50471-44-8	Vinclozolin	Vinclozolin	DNA RNA	phenyl carbamate chloro	Fungicide	737	21	0.028	21	0.028	24	1	0.042	4.01	6.5	4.6	0.59	3	0.29	0.75	12	2.5	4.3	4.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.069	0	0	0	0	0	0	0	0	0	1.69e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.069	0	0	0	0	0	0	0.000882484654113958	6.5707859250187	2.859	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	24.8	1e+06	NA	NA	NA	1.43	0.0675	1.32	0.344	0.51	0.686	13.2	0.189	17.8	10.6	1.09	5.57	-65.6	42.3	15.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.5707859250187	-100
C50594666	 50594-66-6	Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-)	Acifluorfen	PPO	phenyl-phenyl [O] nitro halide carboxylic acid	Herbicide	736	12	0.016	12	0.016	24	1	0.042	4.25	5.2	4.7	0.42	3	0.29	0.27	7.6	0.98	5.1	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0944	0	0	0	0.0222	0	0	0	0	0	0	3.58e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0944	0	0	0	0.0222	0	0	0	0	0	0	6.13736299541586	-5	3.782	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.52	1e+06	1e+06	1e+06	1e+06	27.4	1e+06	NA	NA	NA	1.39	0.00702	0.777	0.578	0.95	0.712	0.607	0.471	21.4	16.4	1.59	1.31	8.56	38.6	10.2	NA	NA	NA	100	100	100	100	100	100	100	100	3.59	100	76.6	92	100	77	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.42276864126234	-100
C50892234	 50892-23-4	Pirinixic acid (4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio) acetic acid (WY-14643) (Wyeth-14,643)	Pirinixic acid	PPARA	diazine phenyl sulfide halide carboxylic acid	Pharmaceutical	632	15	0.024	15	0.024	23	0	0	4.13	5.8	5	0.58	3	0.29	-0.011	9.7	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.116	0	0	0	0	0	0	0	0	0	1.08e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.116	0	0	0	0	0	0	0.0617919467983094	5.88351490317628	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.4	1e+06	NA	NA	NA	3.6	1.82	0.106	0.575	4.58	0.428	0.318	0.284	3.17	9.6	1.78	12.6	18.8	38.1	3.84	NA	NA	NA	100	100	100	100	100	100	100	100	51.3	154	38.3	46	77	76.6	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.88351490317628	-100
C51036	 51-03-6	Piperonyl butoxide	Piperonyl butoxide		phenyl ether alkyl	Pesticide synergist	736	42	0.057	8	0.011	24	7	0.29	3.79	7.4	4.9	0.54	4.8	0.29	0.88	8.9	3.6	4.7	4.9	0	0	0	0	0	0.0698	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0615	0	0	0	0	0	0	0	0	0	0	0.00345	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0341	1.23e-07	0	0	0	0	0	0	0	0	0	16.2409523188536	-5	3.27	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0698	0.0698	0	1	0	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	52.2	1e+06	1e+06	1e+06	1e+06	1e+06	12.8	19.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.94	0.579	28.8	8.22	17.8	8.19	12.2	1.43	59.2	29.9	2.57	8.05	11.4	4.26	5.91	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	101	38.3	46	-100	-100	-100	-100	-100	-1.18026917370036	-100	-100	-100	-100	-100	0.951973642169407	-100	-100	-100	-100	-100	-100
C51058	 51-05-8	Procaine hydrochloride	Procaine hydrochloride	Ion channel Na	amine carboxylate	Pharmaceutical	125	1	0.008	1	0.008	5	0	0	4.67	4.7	4.7	0	3	0.29	NA	5.7	0	NA	NA	0	0	0	0	0	0	0	0.0392	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0392	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.6	0	0.684293797414597	5.74730767364777	1.165	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0392	0.0392	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	21.5	1e+06	1e+06	NA	NA	NA	0.978	0.512	0.796	0.702	0.528	0.641	0.428	0.28	17.7	4.08	4.65	13.1	43.2	4.34	6.83	NA	NA	NA	100	100	100	100	100	100	100	100	173	173	17.1	20.6	74.5	17.1	20.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.74730767364777	-100	-100
C51218	 51-21-8	5-Fluorouracil (5-FU) (Fluorouracil, 5-)	5-Fluorouracil	TYMS	uracil	Pharmaceutical	632	9	0.014	0	0	23	7	0.3	4.58	5.9	4.8	0.21	5.2	0.29	1.1	2.4	1.3	4.8	5.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0219976537622263	NA	-0.889	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.39	1.24	5.07	4.95	4.76	1.92	0.423	0.0453	4.69	16.5	2.8	6.38	6.84	11	23.6	NA	NA	NA	100	100	100	100	100	100	100	100	22.7	68	38.3	46	102	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C51241	 51-24-1	Tiratricol	Tiratricol	THRA	phenol-phenyl [O] iodo carboxylic acid	Pharmaceutical	582	57	0.098	6	0.01	19	6	0.32	3.82	9.6	4.8	0.36	4.8	0.29	2.7	16	5.8	4.6	4.9	0.175	0	0.0402	0	0	0.00869	0	0	0	0	0.0852	0	0	0	0	0	0	0	0	0	0.000212	0	0	0	0.00173	0	0.0319	0	0	0	0	0	0	0	0	0	0.0994	0	0	0	0	0	0	0	0	0	0.000212	0	0	0	0	0	0	0	0	35.1	0	17.2864988579221	1.03773632726695	4.381	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	11	6	0.175	0	1	1	0	1	1	1	1	13 Weak active or BAI other	0	0	1e+06	0.318	3.85	38.6	50.9	44.6	43.9	1e+06	1e+06	1e+06	1e+06	4.23	6.56	1e+06	12.2	14.2	6.01	1e+06	NA	92.4	60.2	32.3	48.4	48.6	28.9	3.89	6.09	21.7	10.8	63.4	66.6	10.2	47.7	99.6	90.4	10.9	NA	50	50	100	100	100	100	100	100	100	100	66.7	66.7	17.1	92	100	76.7	20.6	-100	5.2864375205066	1.58408573414463	-0.703133161066862	-1.11379935338843	-0.917635755213832	-0.894149494322472	-100	-100	-100	-100	2.00499152466935	1.69756830356116	-100	1.56014747426479	0.299300238634212	2.61128656814733	-100
C51285	 51-28-5	2,4-Dinitrophenol (DNP) (Phenol, 2,4-dinitro-)	2,4-Dinitrophenol		phenol nitro di	unknown; pesticide impurity	632	12	0.019	1	0.0016	23	2	0.087	3.75	6.1	4.4	0.27	5.1	0.29	1.7	3.3	2.3	4.9	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.133	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.14e-07	0	7.98	0	22.1	3.99	6.74675239466539	-2.37109654403318	0.067	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	0	0	1	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.4	1e+06	45.6	NA	NA	NA	1.46	0.146	5.91	0.679	3.47	0.82	0.0475	0.167	5.44	1.48	3.76	3.32	63	4.68	56.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-3.18981590513875	-100	-1.5523771829276
C51525	 51-52-5	6-Propyl-2 thiouracil (PTU)	6-Propyl-2-thiouracil	TPO	uracil	Pharmaceutical	632	8	0.013	8	0.013	23	0	0	4.65	6.4	5	0.23	3	0.29	1.2	12	1.7	NA	NA	0.166	0	0	0	0	0.00236	0	0	0	0	0.000288	0	0	0	0	0	0	0	0	0	0	0.0044	0	0.000959	0	0	0.166	0	0	0	0	0.00236	0	0	0	0	0.000288	0	0	0	0	0	0	0	0	0	0	0.0044	0	0.000959	0	0	0	0	0	38.8	0	0.0415981150668944	7.69208805461361	0.72	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.166	0	1	0	0	1	1	1	0	23 ER Agonist	0	0	22.5	11.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.07	3.99	1e+06	13.6	0.427	1e+06	1e+06	55.2	81.8	NA	3.08	0.808	0.269	0.694	0.759	0.175	0.445	0.256	40	79.3	1.36	62.9	116	2.1	11	50	50	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	5.02689715074881	6.07589688038812	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.8032426450883	8.21814203242744	-100	7.46271657305429	11.5656330459747	-100	-100
C51796	 51-79-6	Urethane (Ethyl carbamate)	Urethane		carbamate	Chemical Intermediate/drug/natural product	632	3	0.0047	3	0.0047	23	0	0	5.3	6.5	5.4	0.084	3	0.29	0.7	12	1.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.73e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.78e-06	0	0	0	0	0	0	0	0	0	4.84198004053066e-09	-5	-0.306	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	88.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.904	0.512	4.88	2.27	1.8	0.531	1.61	0.0913	9.9	19.8	1.52	6.31	8.89	4.29	10.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C510156	 510-15-6	Chlorobenzilate	Chlorobenzilate		phenyl-phenyl [C] alcohol carboxylate halide	Insecticide	633	87	0.14	4	0.0063	23	18	0.78	3.86	6.3	4.6	0.091	4.5	0.29	1.9	6.1	2.4	4	4.7	0	0	0	0	0	0.0265	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0317	0	0	0.122	0	0	0	0	0	0	0.0186	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0337	0	0	0.00436	0	0	0	0	0	0	11.936400927515	-5	4.467	0	0	-10000	1	1	-4	0	0	-10000	0	0	-10000	3	2	0.0265	0.0265	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	7.37	1.93	1e+06	1e+06	1e+06	42	1e+06	NA	NA	NA	1.12	0.245	7.58	4.24	13.1	3.37	1.73	0.372	19.7	21.1	4.89	2.35	2.58	59.7	26.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	25	77.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.630585233098521	-100
C5116949	 5116-94-9	Monotridecyl phosphate	Monotridecyl phosphate		phosphoric acid alkyl	Inert in non-food use pesticides	125	10	0.08	10	0.08	5	0	0	4.65	5.9	5	0.23	3	0.29	0.86	10	1.3	NA	NA	0	0.0128	0.0269	0	0	0	0	0	0	0	0	0.0269	0	0	0	0	0	0	0	0	0	0	0	0	0.104	0	0	0.0128	0.0269	0	0	0	0	0	2.04e-06	0	0	0.0269	0	0	0	0	0	0	0	0	0	0	0	0	0.104	0	0	0	0	0	0	2.64806794309786	-5	3.851	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.0269	0.0269	1	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	19.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	15.5	1e+06	1e+06	1e+06	1e+06	11	1e+06	NA	NA	98.6	1.31	0.407	5.17	0.308	3.57	2.01	0.119	0.15	19.8	8.93	3.04	14.9	12.6	38.6	7.12	NA	NA	50	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	5.26236792713404	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.77771855555541	-100
C512425	 512-42-5	Sodium methyl sulfate	Sodium methyl sulfate		sulfuric acid alkyl	Food Additive	125	1	0.008	1	0.008	5	0	0	4.48	4.5	4.5	0	3	0.29	NA	5.1	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.16889050945068e-07	NA	-0.432	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.569	0.545	2.45	1.43	5.84	4.38	2.35	0.274	12.2	1.92	1.1	4.89	13.4	2.65	4.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.5	91.8	100	76.5	91.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C512561	 512-56-1	Trimethyl phosphate	Trimethyl phosphate		phosphate alkyl	gasoline additive/solvent/catalyst	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.55652370478947e-05	NA	-0.379	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.54	0.515	2.16	0.583	2.1	0.753	0.17	0.346	7.66	6.34	0.924	3.54	3.01	0.878	7.11	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C51218452	 51218-45-2	Metolachlor	Metolachlor		phenyl amide chloro ether	Herbicide	736	30	0.041	7	0.0095	24	3	0.12	3.98	9	4.9	0.32	4.4	0.29	3	16	5	3.9	4.7	0	0	0	0	0	0.0769	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0129	0.00753	0	0	0	0	0	0	0	0	0	0.0085	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0033	0.00499	0	0	0	0	0	0	0	0	0	0.00510591580461029	-5	3.248	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0769	0.0769	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.3	16.3	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.0604	0.703	1.64	0.682	3.11	0.712	4.43	0.859	39	28.7	1.78	7	13.8	13.7	4.98	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.29548897484898	-100	-100	-100	-100	-100	-100
C51229788	 51229-78-8	3,5,7-Triazatricyclo(3.3.1.1(superscript 3,7))decane, 1-(3-chloro-2-propenyl)-, chloride, (Z)-	3,5,7-Triazatricyclo(3.3.1.1(superscript 3,7))decane, 1-(3-chloro-2-propenyl)-, chloride, (Z)-		quaternary ammonium salt	Antimicrobial	127	6	0.047	6	0.047	5	0	0	3.84	5.4	4.2	0.093	3	0.29	1.4	8.1	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.21023097052439e-14	4.94422937276856	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	51.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.81	6.74	0.124	23.9	1.86	5.16	0.183	56.1	5.08	3.2	2.57	2.75	3.68	2.7	5.68	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.94422937276856	-100	-100	-100	-100	-100	-100	-100
C51235042	 51235-04-2	Hexazinone (1,3,5-Triazine-2,4(1H,3H)-dione, 3-cyclohexyl-6-(dimethylamino)-1-methyl-)	Hexazinone		triazinone	Herbicide	736	3	0.0041	3	0.0041	24	0	0	4.3	5.8	4.6	0.4	3	0.29	0.62	9.7	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.59111633232593e-07	NA	NA	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.901	1.11	2.72	0.416	3.75	1.46	0.832	0.278	2.13	5.2	1.85	2.46	10.1	2.59	2.98	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C51338273	 51338-27-3	Diclofop-methyl (Illoxan-Technical)	Diclofop-methyl	ACACA	phenol ethoxylate carboxylic acid halide	Herbicide	736	30	0.041	3	0.0041	24	4	0.17	4.26	5.9	4.8	0.23	4.6	0.29	1.2	4.5	1.7	4.4	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0593	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.8076373918833	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.91	1.05	4.69	1.27	11.7	0.507	1.28	0.439	18.9	14.4	0.932	2.17	11.4	24.8	10.1	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C5137553	 5137-55-3	N-Methyl-N,N-dioctyloctan-1-aminium chloride; 1-Octanaminium, N-methyl-N,N-dioctyl-, chloride; Trioctylmethylammonium chloride	Methyltrioctylammonium chloride		quaternary ammonium salt	Inert in non-food use pesticides	125	28	0.22	3	0.024	5	5	1	4.26	7.2	5.2	0.54	5.2	0.29	0.91	6.8	2.9	4.4	6	0.0279	0.0759	0.104	0	0	0	0	0.0591	0.0533	0	0	0.104	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0251	0.0155	0	0.0762	0	0	0	0	0.0591	0	0	0	0.0762	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	37.9	0	25.3	19	0.00105777445077556	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	6	0.104	0.0761	1	0	1	1	1	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	0.594	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	12.2	1e+06	1	1e+06	46.7	1e+06	0.069	14.1	12.3	NA	NA	68.6	0.994	0.201	0.051	0.337	7.59	-0.464	75.7	6.41	26.7	3.02	113	4.62	26.2	45.8	112	NA	NA	50	100	100	100	100	100	100	30	100	66.7	200	76.7	8.23	0.39	34.3	92	-100	-100	3.04448615552058	-100	-100	-100	-100	-100	-100	-0.307414061843339	-100	-100	-100	-1.74700111382202	-100	6.89348613741101	0.03095377434932	0.233718763752347
C5138181	 5138-18-1	Sulfosuccinic acid	Sulfosuccinic acid		carboxylic acid di sulfuric acid	Inert in non-food use pesticides	125	1	0.008	1	0.008	5	0	0	6.69	6.7	6.7	0	3	0.29	NA	13	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.108384209673458	NA	-0.239	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.63	0.214	3.47	1.47	2.34	0.315	0.229	0.498	2.91	1.59	1.44	2.03	7.81	5.47	4.35	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C5146667	 5146-66-7	2,6-Octadienenitrile, 3,7-dimethyl-	2,6-Octadienenitrile, 3,7-dimethyl-		nitrile	Fragrance agent	125	3	0.024	3	0.024	5	0	0	3.84	4.6	4.5	0.18	3	0.29	-0.65	5.5	0.79	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.26906036414292	-5	4.42	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	74.6	142	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.458	0.352	1.15	0.711	1.25	0.0901	1.37	0.141	27.2	53.5	2.07	1.6	13.4	4.23	7.21	NA	NA	NA	100	100	100	100	100	100	100	100	206	206	79	94.8	105	79	94.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	3.89533655696078	-100	-100	-100	-100	-100
C5153253	 5153-25-3	2-Ethylhexylparaben	2-Ethylhexylparaben		paraben	Microbicide	125	36	0.29	15	0.12	5	3	0.6	4.18	6.4	5.1	0.84	4.5	0.29	0.22	6.5	2.2	4.3	4.8	0.561	0.0049	0.00957	0	0.0376	0	0	0.0202	0	0	0.00683	0	0	0	0.000594	0	0.00611	0	0.0264	0	0	0	0	0.00572	0	0	0.341	0.0049	0.00957	0	0.0376	0	0	0.0202	0	0	0.00683	0	0	0	0.000594	0	0.00611	0	0.0264	0	0	0	0	0.00572	0	0	43.4	0	0	74.8	39.4	15.7332317665542	3.80274551895081	3.606	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	17	7	0.561	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	1.48	1.19	1e+06	10.8	3.83	3.78	2.76	0.906	1.94	0.389	0.378	5.95	7.97	29	1.31	0.581	46.1	65.4	84	94.4	NA	143	124	179	193	103	101	98.8	87.8	43.7	52.6	30.1	110	163	77.8	67.5	50	50	NA	30	100	30	100	30	100	10	10	200	200	76.4	18.3	6.25	76.4	91.7	3.86286921856311	4.18665172687309	-100	2.04728226384158	3.58637694191133	3.60588624031564	4.07279443659182	5.72660001175793	4.59619211667973	6.98180051538015	7.02438752578262	3.1023201254008	2.71036379622267	1.13408563717089	5.7324029979052	5.90398874065046	0.445931320775694	-0.0732597936589401
C51580860	 51580-86-0	Sodium dichloro-s-triazinetrione dihydrate	Sodium dichloro-s-triazinetrione dihydrate		triazinone	Disinfectant	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000447357881893123	NA	-0.101	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.44	0.159	4.77	5.18	4.5	9.02	0.361	0.139	5.33	2.52	1.5	1.83	8.05	5.54	9.45	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C515961131	 51596-11-3_1	Milbemectin (mixture of &gt;=70% Milbemcin A4,   &lt;=30% Milbemycin A3)	Milbemectin (mixture of &gt;=70% Milbemcin A4,   &lt;=30% Milbemycin A3)				737	146	0.2	7	0.0095	24	20	0.83	3.8	6.4	5	0.28	4.9	0.29	0.45	5.2	2.6	4.1	5.2	0	0	0	0	0	0	0	0	0.154	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.112	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0368	0	NA	NA	NA	NA	NA	0	0.6688297999313	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.154	0.154	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.59	48.5	NA	NA	NA	0.198	-0.0918	8.68	-0.362	1.66	0.981	0.394	0.48	3.34	8.37	1.84	6.57	27.3	60.9	101	NA	NA	NA	100	100	100	100	100	100	100	100	4.94	4.94	34	18.3	5.94	34	91.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.27267083710342	-0.93501123724082
C51630581	 51630-58-1	Fenvalerate (Cyano(3-phenoxyphenyl)methyl ester, 4-chloro-alpha-(1-methylethyl)benzeneacetic acid) (Pydrin)	Fenvalerate	Ion channel Na	pyrethroid ester	Insecticide	127	8	0.063	8	0.063	5	0	0	4.37	6	5.2	0.98	3	0.29	-0.081	10	1.6	NA	NA	0.00749	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00593	0	0	0.215	0	0	0.00749	0	0	0	0	2.95e-07	1.84e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00593	0	0	0.215	0	0	0	0	0	0	0	12.125262470363	-5	7.183	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00749	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.63	1e+06	1e+06	10.5	1e+06	1e+06	1e+06	NA	NA	NA	7.64	2.5	15	8.34	2.97	5.27	0.0564	0.548	26.3	11.9	11.9	45.9	16.9	26.5	10.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.846783856869	-100	-100	-100
C51632167	 51632-16-7	1-(Bromomethyl)-3-phenoxybenzene	1-(Bromomethyl)-3-phenoxybenzene		phenyl-phenyl [O] halide	Unknown	125	17	0.14	17	0.14	5	1	0.2	4.13	4.8	4.3	0.11	3	0.29	0.81	6.3	0.7	4.1	4.1	0.114	0	0	0	0	0.0503	0	0.000793	0	0	0	0	0	0	0	0	0.00199	0	0	0	0	0.00444	0	0.0441	0	0	0.0288	0	0	0	0	0.0771	6.7e-06	0.000793	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00444	0	0.0441	0	0	23.6	0	0	14.6	12.7	14.7072461301246	5.76853341409704	4.961	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	11	4	0.114	0	0	1	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	38.4	51.3	42.6	46.1	45.1	44.1	1e+06	1e+06	13.9	14.1	55.3	18	14.6	1e+06	1e+06	NA	NA	NA	30.9	29.5	105	136	87.3	73.1	0.272	0.21	59.4	65.7	16.6	70	34.3	4.45	6.62	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	5.36843008889185	4.93843000506358	5.21432960691285	5.09710466392062	5.1296637811986	5.16295298403042	-100	-100	7.06191738165084	6.73234771295832	5.38021268686399	7.0465701161377	6.32190852743866	-100	-100
C51707552	 51707-55-2	Thidiazuron	Thidiazuron		benzimidazolyl carbamate	Herbicide	736	37	0.05	37	0.05	24	1	0.042	3.72	6	4.5	0.47	3	0.29	0.63	10	2.3	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.16	0	0	4.08	0.000764390444380198	5.06675125482215	0.77	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.3	NA	NA	NA	0.958	0.784	17.9	0.479	0.368	0.231	0.551	0.544	7.86	8.81	2.9	3.37	6.2	34.9	57.8	NA	NA	NA	100	100	100	100	100	100	100	100	100	10.9	76.6	92	25	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.06675125482215
C52017	 52-01-7	Spironolactone	Spironolactone	NR3C2	steroid M	Pharmaceutical	582	80	0.14	18	0.031	19	11	0.58	3.99	9	4.7	0.18	4.6	0.29	1.9	15	5	4.4	4.8	0	0	0	0	0	0	0	0.0874	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0717	0	0	0	0	0	0	0	0	0.13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15	0	6.66863934433718	3.3356367014827	2.928	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0874	0.0874	0	0	0	0	0	1	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.719	19.2	1e+06	NA	NA	NA	2.45	0.217	3.05	0.898	11.3	0.585	0.674	1.59	6.86	0.958	3.93	10.9	47.5	36.1	13.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.25627112427822	1.41500227868719	-100
C52517	 52-51-7	Bronopol (2-Bromo-2-nitro-1,3-propanediol)	Bronopol		alcohol-2 nitro halide	Microbicide	632	100	0.16	6	0.0095	23	16	0.7	3.83	6.4	4.6	0.11	4.6	0.29	1.4	6.2	2.6	3.8	5.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.28604955588811e-06	NA	-0.735	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.0989	0.888	4.3	0.491	1.2	0.114	5.61	0.465	13.7	11.1	1.41	6.03	3.55	7.64	12.9	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	38.3	46	13.3	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C52686	 52-68-6	Trichlorfon (Trichlorophone)	Trichlorfon	ACHE	phosphate alkyl alcohol halide	Insecticide	736	35	0.048	2	0.0027	24	6	0.25	3.73	5.6	4.4	0.38	4.6	0.29	0.5	3.3	1.9	4	5.1	0.0546	0.0182	0	0.00167	0	0	0	0	0	0	0	0	0	0	0	0.0166	0.00221	0.0063	0	0.0112	0	0	0	0	0	0	0	0.000319	0	0.000512	0	0	0	0	0	0	0	0	0	0	0	0.0272	0.00221	0.0141	0	0.00695	0	0	0	0	0	0	14.2	0	0	0	4.72	0.64284786219321	0.470671320990089	0.94	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.0546	0	0	1	1	1	1	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.5	31	24.5	1e+06	20.7	48.1	1e+06	1e+06	51.7	1e+06	1e+06	1e+06	NA	NA	NA	10.8	5.82	24.3	32.3	44.1	53.6	18	80.7	40.8	12.6	5.37	61.7	3.09	18.1	8.26	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	92	25	38.3	20.6	-100	-100	-100	-100	-100	-100	1.40867703132737	0.174502604465612	0.523858426807002	-100	0.77407815435339	-0.0254955111919499	-100	-100	-0.0315927798208899	-100	-100	-100
C52868	 52-86-8	Haloperidol	Haloperidol	DRD2	phenyl-phenyl [COCnN] halide alcohol	Pharmaceutical	632	84	0.13	23	0.036	23	12	0.52	3.92	8.1	4.9	0.75	4.6	0.29	1.5	12	4.2	3.9	5.1	0.00658	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00556	0	0	0	0	0	0.185	0	0	0	0	0	0	0	0	0	2.81e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0806	0	0	0	0	0	0	0	0	0	8.6252541154128	2.03975759736384	4.303	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00658	0	0	1	0	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	5.46	15.4	1e+06	1e+06	1e+06	1e+06	1e+06	7.21	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.26	23.7	13000	38.1	2.43	12.8	1.46	3.31	9.05	47.4	3.56	3.91	5.94	8.13	6.99	NA	NA	NA	100	100	30	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	2.6729788417212	1.13353172774601	-100	-100	-100	-100	-100	2.3127622226243	-100	-100	-100	-100	-100
C520183	 520-18-3	Kaempferol	Kaempferol		genistein-like	Flavone	125	25	0.2	25	0.2	5	0	0	4.35	6.7	5	0.74	3	0.29	0.71	13	2.3	NA	NA	0.383	0	0.0566	0	0	0.0121	0	0.0062	0	0	0.0566	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.383	0	0.0566	0	0	0.0121	0	0.0062	0	0	0.0566	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	49	0	0	36	28.3	17.2915345049857	8.71117436562944	1.03	12	12	0.5	3	3	1.724	0	0	-10000	0	0	-10000	13	7	0.383	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	1e+06	0.214	1e+06	1e+06	4.35	3	3.83	3	2.49	25	1e+06	3.14	1.64	19.6	9.45	1.35	30.5	1e+06	NA	71.1	NA	7.59	25.8	56.6	91.6	90	117	30.3	1.01	90.2	82.2	69.4	51.3	86.7	64	12.2	NA	32.7	NA	100	100	100	100	100	100	100	100	131	43.7	76.4	60.3	10.7	76.4	60.3	-100	11.9383162036352	-100	-100	8.60179207034145	9.15342879341495	8.79080265750323	9.15342879341495	9.43006043864978	6.00560869934665	-100	8.76324877091615	10.3648886952756	6.92014174736009	8.00320589717042	9.85670410653498	6.26363987961929	-100
C520365	 520-36-5	Apigenin	Apigenin		genistein-like	Flavone	125	37	0.3	9	0.072	5	2	0.4	4.17	7.3	5.1	0.59	4.7	0.29	0.82	8.8	3.1	4.5	4.9	0.433	0.0102	0.064	0	0	0	0	0	0	0	0.064	0	0	0	0	0	0.00264	0	0.000599	0	0	0	0	0	0	0	0.156	0.0102	0.064	0	0	0	0	0	0	0	0.064	0	0	0	0	0	0.00264	0	0.000599	0	0	0	0	0	0	0	59.6	0	0	50.2	36.6	17.9534042255522	3.315247402276	1.637	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	14	7	0.433	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	1e+06	0.272	1e+06	3.2	1e+06	1.53	3	1.22	3	4.53	3.47	2.06	1.58	8.28	30.3	1.55	54.2	1e+06	NA	86.6	NA	83.5	20.4	120	83.3	130	144	93.1	60.5	80.3	89.8	88.7	342	125	85.3	6.46	NA	50	NA	30	100	30	100	10	100	100	30	22.2	7.41	15.5	92	6.25	76.7	92	-100	5.8791749638992	-100	3.35452577415613	-100	4.45001373073166	3.45034200181357	4.78616043222201	3.45034200181357	2.83850907742291	3.23426462024805	4.0466602744663	4.20133465565518	2.49634611044653	0.57032046696262	3.94851431521328	-0.29304479318697	-100
C520456	 520-45-6	3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione; 3-Acetyl-6-methyl-2,4-pyrandione; 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione	Dehydroacetic acid		flavone	Plasticizer/bacteriocide/fungicide	125	1	0.008	1	0.008	5	0	0	5.55	5.6	5.6	0	3	0.29	NA	8.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.3816413783612	NA	-1.08	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.00073	0.519	1.1	0.29	0.908	1.47	0.41	0.151	16.6	0.851	0.336	2.74	22.3	2.74	24	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C521186	 521-18-6	Dihydrotestosterone (DHT) (5alpha dihydrotestosterone) (5alpha-Androstan-17beta-ol-3-one)	5alpha-Dihydrotestosterone	AR	steroid A	Pharmaceutical	582	54	0.093	24	0.041	19	5	0.26	4.15	9.2	5.2	0.9	4.7	0.29	0.88	15	5.1	4.6	5	0.514	0.0133	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0159	0.221	0.0133	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0159	40.7	0	0	31.4	24.1	9.46099642055734	4.09138764440879	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	16	7	0.514	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	1e+06	0.205	1e+06	24.6	38.3	9.49	20.5	7.31	8.77	4.6	8.59	3.57	2.41	0.618	0.0888	0.157	0.06	0.0186	NA	85.2	NA	72	120	87.2	140	95.7	123	94.3	75.7	87.5	93.4	139	117	148	84.6	101	NA	43.5	NA	100	100	100	100	100	100	100	100	58	174	34	40.7	77.6	47.5	57	-100	6.11319990134192	-100	0.140649727908524	-0.516603864418902	1.55477737611643	0.411330919307208	1.94226051587487	1.67191785742593	2.62992467998581	1.70270634836811	2.61268751520025	3.84000448763165	6.16332171857586	9.04366718025582	7.16216309710324	9.6257070731993	11.3644877766646
C5216251	 5216-25-1	4-Chlorobenzotrichloride (Benzene, 1-chloro-4-(trichloromethyl)-)	4-Chlorobenzotrichloride		phenyl halide	Chemical Intermediate	632	3	0.0047	3	0.0047	23	0	0	4.25	5.1	4.6	0.46	3	0.29	0.31	7.2	0.85	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.203	0	0	0	0	0	0	0	0	5.02e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.203	0	0	0	0	0	0	0	7.00419089427203	6.41736012437131	5.089	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.5	1e+06	1e+06	1e+06	NA	NA	NA	1.61	0.468	17.7	0.603	2.06	0.577	0.224	0.205	4.67	3.22	6.05	60.4	10.3	3.03	11.7	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.41736012437131	-100	-100	-100
C52225204	 52225-20-4	dl-alpha-Tocopheryl acetate	dl-alpha-Tocopheryl acetate		Pharma Class 4.70	Vitamin	125	2	0.016	2	0.016	5	0	0	4.65	4.8	4.7	0.088	3	0.29	0	6	0.12	NA	NA	0	0	0	0	0	0	0	0.0232	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0232	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.2	0	16.5009737926935	5.67981258532524	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0232	0.0232	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.5	1e+06	1e+06	NA	NA	NA	0.816	1.31	0.316	1.2	1.61	1.02	0.0946	0.556	3.36	1.32	4.11	10	32.4	19.1	16	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.67981258532524	-100	-100
C52315078	 52315-07-8	Cypermethrin (3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid, cyano(3-phenoxyphenyl)methyl ester)	Cypermethrin	Ion channel Na	pyrethroid ester	Insecticide	736	32	0.043	2	0.0027	24	7	0.29	4.24	5.9	5	0.45	4.8	0.29	0.045	3.7	1.7	4.5	5.1	0	0	0	0	0	0.0615	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0187	0	0	0	0	0	0	0	0	0	0	0.00239	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00434	0	0	0	0	0	0	0	0	0	0	12.8545529133362	-5	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0615	0.0615	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.2	17	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.49	0.149	5.5	3.83	2.21	3.05	1.01	0.624	42.7	24.6	1.38	3.24	21.2	6	6.84	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.0695503055133899	-100	-100	-100	-100	-100	-100
C5234684	 5234-68-4	Carboxin	Carboxin	Mitochondria	phenyl carbamate thioether	Fungicide	736	17	0.023	17	0.023	24	1	0.042	4.17	5.9	4.9	0.61	3	0.29	0.45	9.9	1.7	5.4	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000137381755454991	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.55	0.494	9.69	4.15	5.43	3.05	1.61	1.38	8.49	9.12	1.08	26	11	18.6	4.82	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C525791	 525-79-1	Kinetin (Cytokinin) (1H-Purin-6-amine, N-(2-furanylmethyl)-)	Kinetin		thioquanine furan	Herbicide	125	2	0.016	2	0.016	5	1	0.2	4.18	4.3	4.2	0.08	3	0.29	0	4.4	0.11	4.3	4.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.73	0	0.292629262181851	4.07093212402921	0.972	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	66.5	1e+06	1e+06	NA	NA	NA	0.449	5.62	1.18	14.4	1.73	2.1	0.479	0.308	18.3	4.99	3.04	12.7	39.7	7.3	9.76	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.07093212402921	-100	-100
C525826	 525-82-6	Flavone	Flavone		flavone	Flavone	125	23	0.18	23	0.18	5	1	0.2	3.97	5.8	4.9	0.62	3	0.29	-0.063	9.6	1.9	4.8	4.8	0.0389	0	0	0	0	0.136	0.00228	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00629	0	0	0.0651	0	0	0.00552	0	0	0	0	0	0.00108	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00629	0	0	0.11	0	0	0	0	0	0	0	15.6313570622655	8.86086469205858	3.556	9	8	1.568	3	3	0.301	0	0	-10000	0	0	-10000	4	2	0.136	0.0971	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.49	4.85	15.2	1.51	1e+06	1e+06	1e+06	NA	NA	NA	1.68	4.92	5.42	15.4	2.62	12.7	1.68	1.11	40.5	63.3	21.2	50.9	16.4	1.32	0.923	NA	NA	NA	100	100	100	100	100	100	100	100	66.3	7.37	76.7	92	99.5	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.51523422200713	8.90474971833847	7.2975869638346	10.7258878640541	-100	-100	-100
C526750	 526-75-0	2,3-Dimethylphenol	2,3-Dimethylphenol		phenol alkyl	Solvent/antioxidant	125	4	0.032	4	0.032	5	0	0	3.89	4.8	4.3	0.49	3	0.29	0.012	6.2	0.92	NA	NA	0	0	0	0	0	0.0864	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00595	0.0191	0	0	0	0	0	0	0	0	0	0.0864	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00595	0.0191	0	0	0	0	0	0	0	0	0	20.2148914375655	5.63196337373837	2.225	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0864	0.0864	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.4	58.5	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.206	0.952	5.79	6.18	7.37	6.01	2.66	0.201	49.3	65	1.95	10.6	18	2.48	5.71	NA	NA	NA	100	100	100	100	100	100	100	100	68.3	205	78.6	94.3	102	78.6	94.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.35771058554617	4.90621616193058	-100	-100	-100	-100	-100
C52645531	 52645-53-1	Permethrin	Permethrin	Ion channel Na	pyrethroid ester	Insecticide	736	22	0.03	1	0.0014	24	10	0.42	3.82	5.8	4.8	0.4	4.9	0.29	0.043	3.3	2	3.8	5.4	0	0	0	0	0	0.00667	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0549	0	0	0	0	0	0	0	0	0	3.18e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00113	0	0	0	0	0	0	0	0	0	12.9556181953841	-5	6.203	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00667	0.00667	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.4	17.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.27	0.106	6.33	2.58	3.29	0.395	0.544	1.12	45.8	22.2	1.86	17.3	22.2	4.36	21	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.24416630458814	-100	-100	-100	-100	-100	-100
C527606	 527-60-6	2,4,6-Trimethylphenol	2,4,6-Trimethylphenol		phenol alkyl	Chemical reactant	632	12	0.019	12	0.019	23	0	0	3.83	5.7	4.2	0.38	3	0.29	1.1	9.2	1.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19.9512821201037	4.19891962109656	2.27	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	138	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.83	0.408	5.46	3.09	2.53	1.82	0.165	0.294	40	18.4	0.392	9.77	5.65	5.01	12.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.19891962109656	-100	-100	-100	-100	-100	-100
C527680564	 527680-56-4	PHA-00568487	PHA-00568487	CHRNA7	Pharma Class 4.58	Pharmaceutical	632	6	0.0095	6	0.0095	23	0	0	4.25	7	4.9	0.85	3	0.29	0.83	14	2.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.84078323756266	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.594	0.232	6.28	1.83	4	0.524	2.78	0.351	9.27	0	1.14	2.25	7.62	6.25	4.48	NA	NA	NA	100	100	100	100	100	100	100	100	22	66	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C528290	 528-29-0	1,2-Dinitrobenzene	1,2-Dinitrobenzene		phenyl nitro di	Chemical reactant (Industrial)	633	44	0.07	4	0.0063	23	8	0.35	3.76	5.8	4.7	0.31	4.4	0.29	0.78	4.8	2.1	4	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0925934833673347	NA	1.18	1	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.41	0.333	0.76	0.321	1.46	0.0174	0.18	11.9	15.2	12.4	3.66	32.5	2.99	6.48	10.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	41.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C52806538	 52806-53-8	2-Hydroxyflutamide; Hydroxyniphtholide	Hydroxyflutamide	AR	flutamide-like	Pharmaceutical	582	29	0.05	8	0.014	19	2	0.11	4.12	8.1	4.9	0.66	4.6	0.29	1.4	12	4	4.5	4.7	0	0	0	0	0	0	0	0	0.142	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0305	0	0	0	0	0	0	0	0	0.00101	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.69e-07	0.00256	0	36.2	0	26.7	18.1	0.213209459650284	0.502369144185404	2.202	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.142	0.142	0	0	0	0	0	1	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	19	37.9	35.2	NA	NA	NA	1.38	0.586	1.38	8.48	0.77	3	1.6	3.44	2.23	1.1	0.96	2.79	70.8	40.4	72.3	NA	NA	NA	100	100	100	100	100	100	100	100	154	154	59	70.8	59.3	78	70.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.458920991135005	0.469232177993145	0.578954263428061
C52918635	 52918-63-5	Deltamethrin	Deltamethrin	Ion channel Na	pyrethroid ester	Insecticide	131	15	0.11	15	0.11	5	0	0	3.95	6.8	5.1	1.3	3	0.29	-0.013	13	2.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.134	0	0	0	0	0	0	0	0	0	0	7.66e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.134	0	0	0	0	0	0	0	0	0	0	13.4604368963223	8.25027417928627	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.37	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.34	2.21	1.99	4.85	3.4	5.31	0.452	0.241	31.7	10.8	2.45	16.7	18.5	17.7	11.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.25027417928627	-100	-100	-100	-100	-100	-100
C53032	 53-03-2	Prednisone (P)	Prednisone	NR3C1	steroid C	Pharmaceutical	633	27	0.043	27	0.043	23	0	0	4.07	7.5	4.9	0.99	3	0.29	0.76	15	3.4	NA	NA	0.0795	0	0	0	0	0.0568	0	0.047	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0522	0	0.0128	0	0	0.0795	0	0	0	0	0.0568	5.44e-07	0.047	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0522	0	0.0128	0	0	0	0	0	43.9	0	9.61986568018853	6.00989614002308	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0795	0	0	0	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	58.3	7	1e+06	25.5	17.6	1e+06	1e+06	NA	NA	NA	2.39	0.342	1.2	0.12	1.56	1.2	20.3	6.5	59.5	83.9	1.19	57.6	108	5.59	10.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	92	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.69148836288833	6.77417121794686	-100	6.52946137357028	6.04446360568683	-100	-100
C53167	 53-16-7	Estrone (E1)	Estrone	ESR1	steroid E	Pharmaceutical	582	42	0.072	24	0.041	19	3	0.16	4.08	9.3	6.4	1.3	5.4	0.29	0.3	14	5.3	4.7	6.6	0.347	0.158	0	0	0.00252	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.137	0.0361	0	0	0.00252	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	61.8	0	90.9	56.4	69.7	23.5571696079034	7.48223831091999	3.131	39	39	8	7	7	2	0	0	-10000	1	1	0.65	18	7	0.347	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	0.104	0.000795	0.00763	0.315	0.661	0.0881	0.879	0.0916	0.424	0.00145	0.00146	0.091	0.091	0.000878	0.000458	0.0061	36.3	0.378	101	101	99.2	198	309	235	390	137	183	108	93.8	83.7	104	41.3	107	168	45.7	99	50	50	50	100	100	100	100	100	100	100	100	200	66.7	0.000878	46	100	68.6	82.3	4.97495919995541	12.2107853619406	8.85327899572313	4.46484601245182	3.36446153754978	6.3564212089684	2.94129409823712	6.2985816533919	4.02367029392298	12.4536871290038	12.443483403308	8.45072148286286	6.81804949481089	13.7517402945352	14.7179080239143	9.8384546472546	-2.02947043477108	4.74741719350012
C53190	 53-19-0	o,p'-DDD	o,p'-DDD	Ion channel Na	phenyl-phenyl [C] chloro	Unkown; pesticide degradate and impurity; pharmaceutical	125	29	0.23	10	0.08	5	2	0.4	3.83	5.7	4.8	0.71	4.3	0.29	0.1	4.9	1.9	4.2	4.4	0.368	0	0	0	0.0445	0.0211	0.000106	0	0	0	0	0	0	0	0.000467	0.000107	0.00247	0	0	0	0.0343	0.00105	0	0.0153	0	0	0.168	0	0	0	0.0445	0.0211	0.000106	0	0	0	0	0	0	0	0.000467	0.000107	0.00247	8.3e-05	0	0	0.0343	0.00105	0	0.0153	0	0	43.4	0	0	23.7	22.4	8.92404118860985	3.54661219420447	6.658	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	14	7	0.368	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	1e+06	1e+06	27	9.34	1e+06	6.31	6.82	4.53	5.82	1.91	2.02	1.85	7.86	7.63	1.85	1.95	51.8	1e+06	NA	NA	56.4	26.8	24.4	72.8	55.1	36.1	39.8	95.8	100	93	110	31.4	48.6	54.2	50.9	6.1	NA	NA	50	100	100	100	100	100	100	30	100	66.7	200	38.3	46	6.25	76.7	46	-100	-100	0.271775908182993	2.98289632108916	-100	3.5651269718432	3.44973540826514	4.05715581785716	3.68513815852172	5.33931543763513	5.25618431585821	4.33380153423386	1.11594876665264	3.83636946982267	5.93995384029144	4.82632651873509	0.992842249874198	-100
C53430	 53-43-0	Dehydroepiandrosterone (DHEA) (5,6-Didehydroisoandrosterone) (Prasterone)	Dehydroepiandrosterone	AR	steroid A	Pharmaceutical	125	25	0.2	25	0.2	5	0	0	4.38	6.9	5.2	0.78	3	0.29	0.5	13	2.5	NA	NA	0.54	0	0.00102	0	0	0	0.0707	0	0	0	0.00102	0	0	0	0	0	0	0	0	0	0.000282	0	0	0.0328	0	0	0.54	0	0.00102	0	0	0	0.0707	0	0	0	0.00102	0	0	0	0	0	0	4.99e-05	0	0	0.000282	0	0	0.0328	0	0	55.8	0	0	72.6	42.8	11.2494260830984	9.14216339141854	NA	6	6	-1.155	2	2	0.079	0	0	-10000	1	0	-10000	14	6	0.54	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	1e+06	1.94	1e+06	17.1	30.5	8.18	13.1	3.93	3.64	2.67	2.09	1.98	0.989	0.636	0.121	0.991	1e+06	1e+06	NA	78.8	NA	82.3	135	130	150	114	113	97.3	98.6	107	106	137	134	226	1.2	1.96	NA	50	NA	100	100	100	100	100	30	100	100	66.7	66.7	34.3	41.2	25	38.3	46	-100	8.66548424337238	-100	6.56946962764637	5.71038750717231	7.66422007408308	6.96507505558314	8.75253671846734	8.86634261471613	9.32643912075679	9.69004792538962	8.39464398990981	10.5871450535813	12.00960289125	14.4732201790671	10.3156724788642	-100	-100
C53703	 53-70-3	Dibenz(a,h)anthracene	Dibenz(a,h)anthracene		PAH	Research chemical (no commercial use)	125	6	0.048	6	0.048	5	0	0	5.01	7.1	6.3	0.97	3	0.29	-0.31	14	2.1	NA	NA	0.0032	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0057	0	0.0954	0	0	0	0.0032	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0057	0	0.0954	0	0	0	0	0	0	0	0	13.7668907991678	-5	6.696	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0032	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.536	1e+06	9.67	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.62	0.866	2.56	2.83	6.47	2.71	1.45	0.483	18.9	17.5	17.5	23.3	8.95	2.4	18.8	NA	NA	NA	100	100	100	100	100	100	100	100	60	180	69.1	82.9	81.1	69.1	82.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.96903912005878	-100	-100	-100	-100
C53861	 53-86-1	Indomethacin	Indomethacin	PTGS2	Pharma Class 3.172	Pharmaceutical	632	13	0.021	13	0.021	23	1	0.043	4.1	7.2	4.9	0.62	3	0.29	1.3	14	3.1	4.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.131	0	0	0	0	0	0	0	0	0	1.4e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.131	0	0	0	0	0	0	0	0	0	3.99490833824567	-5	4.263	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.56	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.67	0.777	4.61	0.0705	1.37	2.3	0.0765	0.114	4.5	20	2.15	11.7	22.6	8.89	3.18	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C53112280	 53112-28-0	Pyrimethanil (4,6-Dimethyl-N-phenyl-2-pyrimidinamine)	Pyrimethanil		phenyl-diazine [N]	Fungicide	736	21	0.029	2	0.0027	24	3	0.12	4.06	5.9	4.7	0.2	4.9	0.29	1.1	3.5	1.8	3.8	5.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0193309814440662	NA	2.936	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.69	0.508	9.19	6	5.44	3.04	1.29	0.0236	10.5	15.8	1.21	23.8	23	3.32	7.53	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C5315797	 5315-79-7	1-Hydroxypyrene	1-Hydroxypyrene		PAH-ol	Metabolite of Pyrene	633	99	0.16	8	0.013	23	15	0.65	3.94	6.7	4.6	0.15	4.6	0.29	1.8	7.3	2.8	3.7	5.3	0	0	0	0	0	0.18	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00137	0.0131	0	0	0	0	0	0	0	0	0	0.0288	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00137	0.0506	0	0	0	0	0	0	0	0	0	21.6802547760632	2.95498687148272	3.456	1	0	-5000	1	1	-4.523	0	0	-10000	0	0	-10000	2	1	0.18	0.18	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.15	4.01	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	-0.0185	0.301	19.2	-1.53	2.04	-0.628	2.58	0	32.3	33.2	10.6	28.9	36.3	4.71	8.41	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.39634007600576	3.51363366695968	-100	-100	-100	-100	-100
C532025	 532-02-5	Sodium 2-naphthalenesulfonate	Sodium 2-naphthalenesulfonate		naphthalene sulfuric acid	Inert in non-food use pesticides	125	6	0.048	6	0.048	5	0	0	4.17	6.4	4.6	0.3	3	0.29	1.5	12	2.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.27908580533497	-5	1.583	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	49.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.44	0.534	1.5	1.21	4.85	3.6	0.0769	0.166	19	5.6	1.84	2.87	16.4	1.66	7.67	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C532274	 532-27-4	2-Chloroacetophenone (CN) (Chloroacetophenone) (2-Chloro-1-phenyl-ethanone)	2-Chloroacetophenone		phenyl ketone halide	Irritant e.g. tear gas	632	99	0.16	0	0	23	16	0.7	4.03	5.8	4.9	0.44	5	0.29	-0.096	2.9	1.8	4.3	5.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00368	0	0	0.00303	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.2	0	0	0	4.39	11.6396135869119	-1.7237193904753	2.057	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0	0	0	0	1	1	1	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.8	68.8	32.6	1e+06	1e+06	52	1e+06	1e+06	1e+06	NA	NA	NA	1.62	0.905	0.0719	2.4	1	0.263	52	76	73.3	7.32	7.34	46.7	6.04	2.28	3.41	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	76.7	93.1	62.5	76.7	41.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-2.29373180921918	-2.29373180921918	-0.98257330887679	-100	-100	-1.32484063458604	-100	-100	-100
C532321	 532-32-1	Sodium benzoate (Benzoic acid, sodium salt) (Benzoate, sodium)	Sodium benzoate		phenyl carboxylic acid	Chemical intermediate/Preservative/flavoring agent	632	2	0.0032	2	0.0032	23	0	0	4.3	4.8	4.5	0.37	3	0.29	0	6.1	0.49	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.9332560829001	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.59	0.424	4.83	1.94	0.00875	0.746	2.24	0.524	9.66	0.966	0.829	1.1	1.87	3.45	10.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C53219219	 53219-21-9	7-Octen-2-ol, 2-methyl-6-methylene-, dihydro deriv.	7-Octen-2-ol, 2-methyl-6-methylene-, dihydro deriv.		alcohol ter ene	Fragrance agent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.86272549055648	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.934	0.684	1.51	4.29	1.48	1.98	0.266	0.15	0.762	2.25	1.08	8.23	4.32	2.18	4.92	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C5329146	 5329-14-6	Sulfamic acid (Imidosulfonic acid)	Sulfamic acid		sulfamate	Herbicide/chemical reagent	125	2	0.016	2	0.016	5	0	0	4.47	4.8	4.6	0.26	3	0.29	7.6e-15	6.2	0.35	NA	NA	0	0.000283	0	0	0.000126	0	0	0	0	0	0	0	0	0.067	0	0	0	0	0.000506	0	0	0	0	0	0	0	7.2e-05	0.000283	0	1.27e-06	0.000126	0	0	0	0	0	0	0	0	0.067	0	0	0	0	0.000506	0	0	0	0	0	0	0	0	0	0	0	0	2.73218938647209e-05	6.16313128562034	-1.328	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.000283	0.000283	0	1	1	0	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	15	1e+06	1e+06	1e+06	1e+06	33.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	12.9	47.4	9.75	22	25	11.1	125	0.187	6.74	2.54	0.713	1.88	10.7	4.59	6.86	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	6.76399893508941	-100	-100	-100	-100	5.56226363615127	-100	-100	-100	-100	-100	-100	-100	-100
C533233	 533-23-3	2,4-DEE; Ethyl 2,4-dichlorophenoxyacetate	2,4-D-ethyl ester		phenol ethoxylate carboxylic acid halide	Herbicide	125	1	0.008	1	0.008	5	0	0	4.16	4.2	4.2	0	3	0.29	NA	4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.87485137576483	4.50266997773038	2.897	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.21	0.392	2.06	8.12	1.17	2.61	30.7	0.405	5.52	1.67	2.4	4.53	5.71	7.08	15.7	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.50266997773038	-100	-100	-100	-100	-100	-100	-100	-100
C533744	 533-74-4	Dazomet (2H-1,3,5-Thiadiazine-2-thione, tetrahydro-3,5-dimethyl)	Dazomet		thiocarbamate	Herbicide	736	67	0.091	3	0.0041	24	12	0.5	3.85	7.7	4.7	0.34	4.8	0.29	2.3	9.8	3.8	4.1	5.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.41081866638322e-16	NA	0.719	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.748	0.632	1.63	0.872	0.399	0.923	0.436	1.13	6.87	15.1	1.11	2.66	6.26	24.7	5.18	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.5	91.8	100	76.5	91.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C5333426	 5333-42-6	1-Dodecanol, 2-octyl-	2-Octyl-1-dodecanol		alcohol pri	Fragrance agent	125	1	0.008	1	0.008	5	0	0	5.07	5.1	5.1	0	3	0.29	NA	7.1	0	NA	NA	0	0	0.15	0	0	0	0	0	0	0	0	0.15	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.15	0	0	0	0	0	0	0	0	0.15	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.63333446742425	6.48263198252605	6.73	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.15	0.15	1	0	0	0	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	8.44	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	79.6	3.37	4.99	2.6	2.02	0.812	0.889	0.234	0.665	9.49	6.68	1.9	7.22	-7.49	9.51	2.6	NA	NA	50	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	6.48263198252605	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C534134	 534-13-4	N,N'-Dimethylthiourea	N,N'-Dimethylthiourea		thiourea	Unknown	125	1	0.008	1	0.008	5	0	0	5.2	5.2	5.2	0	3	0.29	NA	7.5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.173	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.173	0	0	0	0	0	0	0	7.72	0	0	-5	0.383	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.04	1e+06	1e+06	6.25	1e+06	1e+06	NA	NA	NA	0.241	0.472	0.0263	2.12	1.36	1.81	2.41	0.682	6.31	23.8	0.753	2.03	39.1	2.56	8.53	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.58153339930671	-100	-100
C534521	 534-52-1	2-Methyl-4,6-dinitrophenol (4,6-Dinitro-o-cresol) (DNOC)	2-Methyl-4,6-dinitrophenol		phenol nitro di	Insecticide	632	50	0.079	1	0.0016	23	7	0.3	3.73	6.1	4.7	0.33	4.7	0.29	0.38	4.9	2.4	3.8	5.6	0	0	0	0	0	0	0	0	0.139	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0549	0	0	0	0	0	0	0	0	2.13e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0396	0	0	0	0	0	9.2087586025808	0.494148883594383	0.424	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.139	0.139	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	36.5	24.2	NA	NA	NA	1.52	0.15	5.04	1.55	3.86	0.754	0.808	0.925	10.4	2.97	2.33	1.56	2.95	45.8	87.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.18908610461074	0.799211662578026
C5349519	 5349-51-9	4-(2-Methylbutan-2-yl)cyclohexanol (4-tert-amylcyclohexanol)	4-(2-Methylbutan-2-yl)cyclohexanol		alcohol sec alkane cyclo	Fragrance agent	582	18	0.031	18	0.031	19	0	0	4.1	6.3	4.6	0.56	3	0.29	0.58	11	2.2	NA	NA	0.23	0	0.00166	0	0	0.00575	0	0.0302	0	0	0.013	0	0	0	0	0	0	0	0	0	0	0.00224	0	0	0	0	0.23	0	0.00166	0	0	0.00575	0	0.0302	0	0	0.013	0	0	0	0	0	0	0	0	0	0	0.00224	0	0	0	0	0	0	0	45.5	0	12.7554355918928	7.10308119019095	2.56	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	9	5	0.23	0	1	1	1	1	0	1	0	23 ER Agonist	0	0	21.7	2.45	1e+06	1e+06	1e+06	39.6	1e+06	42.1	1e+06	25.1	28.2	8.33	3.32	1e+06	1e+06	0.54	1e+06	1e+06	66.2	97.6	NA	12.1	2.24	38.1	10.3	39.2	15.8	44.3	42.2	62.7	85.5	1.53	8	114	2.79	4.93	50	50	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	5.08064550896243	8.31897006743818	-100	-100	-100	5.32274536912696	-100	5.2318579834225	-100	5.99968199988045	5.82678997496065	8.34698234824097	8.58299492196731	-100	-100	11.2170625377191	-100	-100
C53894238	 53894-23-8	1,2,4-Benzenetricarboxylic acid, triisononyl ester	Triisononyl trimellitate		phthalate carboxylate	Plasticizer	632	4	0.0063	4	0.0063	23	0	0	4.18	5.8	5.1	1.1	3	0.29	-0.011	9.7	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.0916531186998	NA	10.286	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.3	0.663	1.04	2.3	0.774	1.38	3.14	0.305	5	2.85	1.99	4.28	12.9	21.1	7.14	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C5392405	 5392-40-5	3,7-Dimethyl-2,6-octadienal (Citral)	3,7-Dimethyl-2,6-octadienal		aldehyde ene	flavor and fragrance agent	632	19	0.03	19	0.03	23	1	0.043	3.82	5.8	4.2	0.39	3	0.29	1	9.7	2	4.6	4.6	0	0	0	0	0	0.000268	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0315	0	0	0	0	0	0	0	0	0	0	0.000268	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0315	0	0	0	0	0	0	0	0	0	0	1.54530572651091	-5	2.312	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.000268	0.000268	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	26.2	92.7	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.42	0.11	3.46	1.52	3.56	1.23	0.539	0.324	32.5	26.3	2.34	4.01	7.67	2.5	6.58	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.22497432491246	-100	-100	-100	-100	-100	-100
C53939289	 53939-28-9	(Z)-11-Hexadecenal	(Z)-11-Hexadecenal		aldehyde ene	Natural substance/pesticide (pheromone)	125	8	0.064	8	0.064	5	0	0	4.19	6	4.5	0.41	3	0.29	0.85	10	1.8	NA	NA	0.0495	0	0	0	0	0.0605	0	0.00471	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0902	0	0	0	0	0.0495	0	0	0	0	0.0605	0	0.00471	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0902	0	0	0	0	0	0	0	30.9	0	3.00142352877495	6.13273177282486	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	4	0.0605	0.011	0	1	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	45.5	1e+06	1e+06	40.6	9.24	1e+06	39.1	5.62	1e+06	1e+06	NA	NA	NA	2.99	0.496	0.741	0.0633	1.72	36.2	7.02	5.9	63.4	85.2	2.83	56	58.3	5.8	4.77	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	5.11655432520649	-100	-100	5.1174330800976	6.79553325908311	-100	5.89486249659629	7.7392757031408	-100	-100
C5394365	 5394-36-5	2,4-Imidazolidinedione, 5-ethyl-5-methyl-	5-Ethyl-5-methylhydantoin		hydantoin	Inert no longer used in pesticides	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.3709218134973e-05	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.656	2.55	1.65	0.635	5.19	2.45	2.07	0.48	8.48	1.55	1.56	4.16	3.63	4.48	5.38	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C54115	 54-11-5	Nicotine (Nicotine alkaloid)	Nicotine	CHRNAx [ CHRNA2 CHRNA7 ]	pyridine amine	Natural product/Pesticide/Pharmaceutical	632	9	0.014	9	0.014	23	0	0	4.09	6.2	4.8	0.87	3	0.29	0.28	11	2.1	NA	NA	0.00892	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0673	0	0.0322	0	0	0.00892	0	0	0	0	0	5.79e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0673	0	0.0322	0	0	0	0	0	0	0	0.0896334630240182	5.47455604101991	1.152	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00892	0	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	58.4	48.1	1e+06	27.6	1e+06	1e+06	1e+06	NA	NA	NA	1.6	0.552	3.98	0.436	4.74	0.215	0.78	0.551	60.6	49.7	2.01	41.1	2.49	5.5	5.36	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	91.3	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.77369138794177	5.23800549595423	-100	6.41197123916372	-100	-100	-100
C54626	 54-62-6	4-Aminofolic acid (Aminopterin)	4-Aminofolic acid		folic acid-like	Rodenticide	632	11	0.017	11	0.017	23	1	0.043	4.55	7.6	4.9	0.31	3	0.29	2.1	16	3	5.5	5.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.107478596568354	NA	-0.496	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.87	1.42	4.94	0.803	1.54	-1.46	0.766	0.0433	10.4	3.47	2.14	4.7	1.93	4.1	5.77	NA	NA	NA	100	100	100	100	100	100	100	100	189	189	38.3	46	94.4	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C54853	 54-85-3	Isoniazid (INH)	Isoniazid	Inha	pyridine amide	Pharmaceutical	632	7	0.011	7	0.011	23	1	0.043	4.19	6.6	5.2	1.2	3	0.29	0.17	12	2.5	5.2	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.196	0	0	0	0	0	0	0	0	0	1.16e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.196	0	0	0	0	0	0	0	0	0	0.04339108413994	5.990545764256	-0.656	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.19	0.0375	6.05	0.592	5.66	0.377	5.98	0.446	11.6	56.6	0.674	9.45	26.9	4.84	15.4	NA	NA	NA	100	100	100	100	100	100	100	100	88	88	38.3	46	44	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.990545764256	-100	-100	-100	-100	-100
C540181	 540-18-1	Pentyl butyrate (Amyl butyrate)	Pentyl butyrate		carboxylate	flavor and fragrance agent/solvent	125	1	0.008	1	0.008	5	0	0	6.46	6.5	6.5	0	3	0.29	NA	12	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.34746389929626	NA	2.68	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.168	1.93	4.58	2.09	2.98	1.36	0.353	0.143	3.1	0.638	2.53	9.46	19.2	3.61	9.76	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C540885	 540-88-5	tert-Butyl acetate	tert-Butyl acetate		carboxylate	Solvent	125	1	0.008	1	0.008	5	0	0	5.44	5.4	5.4	0	3	0.29	NA	8.3	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.207380138652136	NA	1.118	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.89	0.457	7.9	0.896	1.75	0.635	0.0842	0.0454	5.32	3.11	1.16	1.38	6.27	3.01	9.59	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C5407987	 5407-98-7	Cyclobutyl phenyl ketone	Cyclobutyl phenyl ketone		phenyl ketone	Chemical reactant	125	2	0.016	2	0.016	5	0	0	4.53	4.6	4.6	0.036	3	0.29	5.5e-14	5.4	0.049	NA	NA	0	0	0	0	0	0	0	0.00242	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00242	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.63	0	16.1848694744939	5.29283710029722	2.424	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.00242	0.00242	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.2	1e+06	1e+06	NA	NA	NA	5.54	0.235	2.4	2.21	1.98	1.23	0.697	0.418	11.9	13.8	0.617	11	25.6	6.53	6.78	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.29283710029722	-100	-100
C541026	 541-02-6	Decamethylcyclopentasiloxane	D5		silicate	Solvent/chemical reactant (polymers)	125	6	0.048	6	0.048	5	0	0	4.35	5.7	4.4	0.081	3	0.29	1.7	9.3	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0184	0	0	0	0.00818	0	0	0	0	0	0	0	0	0	0	0	7.34e-07	0	0	0	0	0	0	0	0	0	0.0184	0	0	0	0.00818	0	0	0	0	0	0	0	0	18.8	0	0	0	6.26	0.000496591066727058	5.22721527042508	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	1	0	0	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	39.9	1e+06	1e+06	1e+06	44.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.05	63.5	3.31	17.9	2.58	60.5	0.0281	0.0487	6.75	2.88	0.943	7.8	14.6	6.28	11.7	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	5.31154051409479	-100	-100	-100	5.14289002675538	-100	-100	-100	-100	-100	-100	-100	-100	-100
C541731	 541-73-1	1,3-Dichlorobenzene (m-Dichlorobenzene)	1,3-Dichlorobenzene		phenyl halide	Insecticide/chemical intermediate	632	3	0.0047	3	0.0047	23	0	0	5.83	6.3	5.9	0.066	3	0.29	0.68	11	0.48	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.31477243954346	NA	3.012	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.52	0.171	4	1.1	4.56	3.48	0.574	0.115	4.76	2.18	1.01	2.85	4.88	6.15	6.19	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C542927	 542-92-7	1,3-Cyclopentadiene	1,3-Cyclopentadiene		alkene cyclo	Chemical reactant (resins)	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.49636992168307	NA	1.787	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.48	0.189	2.58	0.764	0.595	1.54	0.138	0.522	13.6	0.384	0.712	22.8	17.3	2.91	4.99	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C5437456	 5437-45-6	Benzyl bromoacetate	Benzyl bromoacetate		phenyl carboxylate halide	Preservative/Parmaceutical intermediate	125	4	0.032	4	0.032	5	0	0	4.17	8.9	4.7	0.68	3	0.29	1	20	4.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.155	0	0	0	0	0	0	0	0	2.89e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.155	0	0	0	0	0	0	0	7.376888695059	5.29932318410888	2.762	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	65.6	1e+06	1e+06	48.7	1e+06	1e+06	1e+06	NA	NA	NA	0.458	0.42	0.622	3.4	1.2	1.56	0.326	0.0724	25.5	18.3	9	79	16.1	4.32	2.81	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.02974550294804	-100	-100	5.56890086526973	-100	-100	-100
C544638	 544-63-8	Tetradecanoic acid	Myristic acid		carboxylic acid	flavor and fragrance agent/natural proeuct	125	7	0.056	7	0.056	5	1	0.2	3.94	4.5	4.2	0.22	3	0.29	0.78	5.2	0.59	4.2	4.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.4996711818986	NA	4.49	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.57	0.793	2.4	4.27	2.31	2.82	0.459	0.721	11.8	6.06	3.88	11.6	1.79	15	17.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C544763	 544-76-3	Hexadecane	Hexadecane		alkane	Solvent/Chemical intermediate	632	5	0.0079	5	0.0079	23	0	0	4.27	4.9	4.4	0.12	3	0.29	1.3	6.4	0.59	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.35093697082954	NA	8.573	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.95	1.93	2.54	2.19	3.56	4.66	1.44	0.124	6.7	16.2	1.62	19.9	1.61	4.05	4.87	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C54593838	 54593-83-8	Chlorethoxyfos	Chlorethoxyfos	ACHE	thiophosphate alkyl halide	Insecticide	736	35	0.048	0	0	24	10	0.42	4.16	5.3	4.6	0.3	4.7	0.29	0.45	1.8	1.1	4.5	5.8	0.0127	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.124	0	0	0	0	0	0	0	0	0	0	0	1.53e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00717	0	0	0.0134	0	0	0	0	0	0	0	0.00588782119811049	-5	5.595	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0127	0	0	1	0	1	1	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	35.6	1e+06	1e+06	1e+06	1e+06	1e+06	28.8	36.5	1e+06	28.6	1e+06	1e+06	1e+06	NA	NA	NA	9.4	0.867	25.7	0.496	24.6	2.9	10.4	1.98	53.2	28.3	3.96	41.9	17.7	6.96	7.39	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-0.41399334068162	-100	-100	-100	-100	-100	-0.0397047719884298	-100	-100	0.464303687811299	-100	-100	-100
C54965241	 54965-24-1	Tamoxifen citrate	Tamoxifen citrate	ESR1	tamoxifen-like	Pharmaceutical	633	138	0.22	12	0.019	23	20	0.87	3.92	7.6	5	0.33	4.9	0.29	1.8	9.2	3.7	4.2	5.3	0.00335	0.781	0	0.00161	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00335	0.413	0	0.00161	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	83.5	0	27.8	11.9930425404573	5.85366478209262	6.541	2	2	0.21	0	0	-10000	0	0	-10000	0	0	-10000	14	5	0.781	0.77765	1	1	1	0	1	0	1	24 ER Antagonist	0	0	0.106	0.0246	0.223	0.318	0.373	0.1	0.1	0.1	0.131	0.1	0.228	1e+06	1e+06	47.2	1e+06	1e+06	0.639	7.14	98.4	100	99.2	244	307	239	240	140	265	107	113	10.9	5.71	63.3	4.51	28.5	97.5	98.2	45.8	45.8	45.8	10	100	100	100	10	100	10	100	183	183	70.2	0.368	3.57	31.4	84.2	6.37977454775881	8.54837179999619	5.27560205863175	5.88386851407528	5.64702889314471	7.60141626959553	7.60141626959553	7.60141626959553	7.20052419464792	7.60141626959553	6.37781553501105	-100	-100	-0.98620551755226	-100	-100	5.40106292298327	1.81779892221782
C55185	 55-18-5	N-Nitrosodiethylamine (DEN) (diethylnitrosamine)	N-Nitrosodiethylamine		nitrosoamine	Additive (antioxidant and stabilizer)	632	4	0.0063	0	0	23	2	0.087	4.24	6	5.2	0.72	5.3	0.29	-0.12	2.3	1.7	4.7	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.209	0	0	0	0	0	0	0	0	4.78e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0167	0	0	0	0	0	0	0	0	0.0791137246287601	-0.122	0	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.2	1e+06	1e+06	1e+06	NA	NA	NA	1.92	0.358	3.4	1.35	1.65	1.51	0.58	0.0687	7.88	3.28	0.724	36.2	24.9	3.75	3.57	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92.3	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.0791137246287601	-100	-100	-100
C55389	 55-38-9	Fenthion (Baytex)	Fenthion	ACHE	phenyl thiophosphate sulfide	Insecticide	736	38	0.052	7	0.0095	24	6	0.25	3.93	6.4	4.8	0.54	4.5	0.29	0.86	6.4	2.5	4	4.7	0	0	0	0	0	0.219	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0323	0.000745	0	0	0	0	0	0	0	0	0	0.0523	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0323	0.000745	0	0	0	0	0	0	0	0	0	14.0204647860426	0.859878902311679	4.226	1	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	3	2	0.219	0.219	0	1	0	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	33.5	1e+06	1e+06	1e+06	1e+06	1e+06	19.3	20	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.88	0.297	28.4	1.7	18.8	2.93	0.367	0.422	82.4	44.9	5.08	20.1	12.2	3.62	0.202	NA	NA	NA	100	100	100	100	100	100	100	100	78.6	78.6	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	0.383799909922525	-100	-100	-100	-100	-100	0.943078644691971	1.25275815232054	-100	-100	-100	-100	-100
C55981	 55-98-1	Busulfan (Myleran)	Busulfan	DNA	sulfate alkyl	Pharmaceutical	632	4	0.0063	4	0.0063	23	0	0	4.42	7	4.7	0.36	3	0.29	1	14	2.6	NA	NA	0.0368	0	0	0	0	0	0	0.13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0115	0	0	0.0368	0	0	0	0	0	0	0.13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0115	0	0	0	0	0	42.1	0	0.0255280467722202	10.6456046005394	-0.616	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.13	0.0932	0	0	0	0	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	12.4	0.102	1e+06	1e+06	NA	NA	NA	8.31	0.64	6.08	1.21	0.576	2.1	0.645	0.871	8.39	5.79	4.91	60	73.1	3.19	9.53	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	0.39	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.59985735216014	13.6913518489186	-100	-100
C550447	 550-44-7	1H-Isoindole-1,3(2H)-dione, 2-methyl-	N-Methylphthalimide		phthalimide	Chemical Intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.818597450698174	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.27	0.336	1.66	0.306	1.45	1.21	0.459	0.226	7.13	0.352	1.24	10.4	13.1	1.02	1.09	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C552307	 552-30-7	5-Isobenzofurancarboxylic acid, 1,3-dihydro-1,3-dioxo-; 1,2,4-Benzenetricarboxylic anhydride	Trimellitic anhydride		phenyl carboxylic acid di	Curing agent (resins)	125	2	0.016	2	0.016	5	0	0	4.37	4.7	4.5	0.22	3	0.29	0	5.7	0.29	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.213	0	0	0	0	0	0	0	0	0	0	0	1.88e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.213	0	0	0	0	0	0	0	0	0	0	0	0	14.8498681956867	6.22263655229204	-0.734	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	21.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	10.8	0.223	4.9	1.51	4.3	0.0825	46.7	17	4.12	4.23	0.411	3.12	20.1	7.7	16.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.22263655229204	-100	-100	-100	-100	-100	-100	-100	-100
C55219653	 55219-65-3	Triadimenol	Triadimenol		conazole (triazoles)	Fungicide	764	50	0.065	8	0.01	26	4	0.15	3.7	6.6	4.9	0.67	4.9	0.29	0.35	5.7	2.9	4	5.5	0.0193	0	0	0	0	0.0178	0	0	0	0	0	0	0	0	0	0	0	0.059	0	0	0.00756	0.00956	0	0	0	0	0	0	0	0	0	0.00355	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00513	0	0	0	0	13	0	0	0	4.33	7.56068966267119	-1.09731746916216	2.874	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	2	0.0193	0	0	1	0	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	43	50.6	42.3	1e+06	1e+06	20.1	33.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.42	2.48	24	45.4	53.7	66.8	1.68	0.681	45.6	41.9	7.29	12.4	31.3	0.976	24.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-1.28461741862309	-1.52624413590058	-1.26025003993294	-100	-100	-0.44361925391415	-0.97185649744002	-100	-100	-100	-100	-100
C55283686	 55283-68-6	Ethalfluralin	Ethalfluralin	Microtuble	aniline alkylate dinitro fluoro	Herbicide	737	27	0.037	1	0.0014	24	9	0.38	3.75	6.1	4.7	0.35	4.7	0.29	0.67	4.9	2.4	4.5	5.3	0.0258	0	0	0	0	0.018	0	0	0	0	0	0	0	0	0	0	0	0	0.0788	0	0.0406	0.000407	0	0	0	0	0	0	0	0	1.52e-06	0.000528	0	0	0	0	0	0	0	0	0	0	0	0	0.0245	0	0.000295	0.000407	0	0	0	0	0	0	0	0	0	0.0293053166968107	-5	4.16	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0258	0	0	1	1	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	41.8	1e+06	1e+06	1e+06	12.4	1e+06	30.2	26.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	16	0.927	53.6	3.59	6.26	0.899	55.8	13.4	71.1	28.4	1.76	7.08	24	7.52	5.89	NA	NA	NA	100	100	100	100	100	100	30	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-0.603043955261212	-100	-100	-100	1.20108581167075	-100	0.0481681528273911	-100	-100	-100	-100	-100	-100
C55285148	 55285-14-8	Carbosulfan	Carbosulfan	ACHE	phenol ethoxylate carbamate	Insecticide	632	78	0.12	3	0.0047	23	15	0.65	3.91	6	4.6	0.17	4.6	0.29	1.1	4.8	2.1	3.7	5.2	0.0125	0	0	0	0	0.105	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0947	0	0	0.00647	0	0	0	0	0	0	0.00118	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.104	0	0	0.00647	0	0	0	0	0	0	8.04423418152258	0.412871326543166	5.251	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.105	0.0925	0	0	0	1	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	71.5	14.6	1e+06	43.1	1e+06	19.1	1e+06	NA	NA	NA	1.72	0.0227	0.0548	1.35	4.88	0.66	0.803	10.8	52.4	101	1.84	36.6	0.501	35.7	5.15	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.89201658119315	0.745415457055145	-100	0.294918996931048	-100	1.50316743337962	-100
C55290647	 55290-64-7	Dimethipin	Dimethipin	Microtuble	sulfate alkyl cycle ene	Herbicide	632	19	0.03	2	0.0032	23	4	0.17	3.89	5.8	4.5	0.45	4.4	0.29	0.88	4.8	1.9	3.9	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0423687257634366	NA	-1.652	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.1	0.634	2.21	2.02	1.68	0.718	0.69	0.492	6.74	3.93	3.98	6.86	14.3	5.48	9.89	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C553264	 553-26-4	4,4'-Bipyridine	4,4'-Bipyridine		pyridine	Pesticide degration product (paraquat)?pyrolysis product of tobacco	632	3	0.0047	3	0.0047	23	1	0.043	4.12	5.8	4.9	1.1	3	0.29	0.14	9.7	1.7	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.590617907108621	NA	1.652	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.53	0.275	4.01	0.0665	1.16	0.353	1.27	0.223	3.08	1.52	0.825	6.2	32.2	3.62	17.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C553708	 553-70-8	Magnesium dibenzoate (Benzoic acid, magnesium salt)	Magnesium dibenzoate		phenyl carboxylic acid	Preservative (cosmetics)/drug no longer used	125	1	0.008	1	0.008	5	0	0	5.41	5.4	5.4	0	3	0.29	NA	8.2	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.3599294893915	NA	1.867	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.33	0.398	8.92	0.573	0.15	2.84	0.053	0.542	10.2	10.7	1.03	0.571	7.98	3.87	7.46	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C55335063	 55335-06-3	Triclopyr (Triclopyr, acid)	Triclopyr		pyridine alkoxy carboxylic acid halide	Herbicide	736	11	0.015	11	0.015	24	1	0.042	4.24	5	4.8	0.24	3	0.29	-0.47	6.7	0.73	4.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.602675107074863	NA	2.808	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.63	0.612	3.76	0.433	2.81	0.727	0.183	0.302	2.59	5.05	4.59	10.2	23.9	3.88	26.7	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	78.2	93.8	102	78.2	93.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C5536618	 5536-61-8	Sodium methacrylate	Sodium methacrylate		carboxylic acid ene	Chemical Intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.167283696808204	NA	0.735	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.31	0.123	1.44	1.75	0.337	0.621	0.0988	0.425	4.34	0.85	3.36	4.81	8.91	3.72	6.68	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C55406536	 55406-53-6	3-Iodo-2-propynyl-N-butylcarbamate (3-Iodo-2-propynylbutylcarbamate) (Carbamic acid, butyl-, 3-iodo-2-propynyl ester) (Iodocarb)	3-Iodo-2-propynyl-N-butylcarbamate		carbamate	Microbicide	736	156	0.21	3	0.0041	24	19	0.79	3.79	6.8	4.7	0.25	5	0.29	1.3	6.1	3	4.6	6	0	0.00783	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.168	0	0	0	0	0	0	0	0	1.39e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000976	0	0	0	0	0	5.16781640312202e-08	-0.885561769583564	1.851	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.00783	0.00783	0	0	1	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20.7	1e+06	37.7	1e+06	1e+06	1e+06	1e+06	1e+06	42.5	NA	NA	NA	4.38	0.0164	2.8	4.07	1.59	2.6	60.8	0.108	54.5	9.94	2.58	1.74	8.82	5.13	89	NA	NA	NA	100	100	100	100	100	100	30	100	66.7	66.7	76.7	41.1	1.56	34.3	91.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.533737346849992	-100	-1.0744596544614	-100	-100	-100	-100	-100	-1.0484883074393
C55512339	 55512-33-9	Pyridate	Pyridate		diazine  carboxylate halide sulfide	Herbicide	125	12	0.096	12	0.096	5	1	0.2	3.82	4.5	4.1	0.15	3	0.29	0.66	5.1	0.66	4.2	4.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	17.1	0	3.08577735312439	4.03563450315097	5.319	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.1	1e+06	1e+06	NA	NA	NA	2.78	8.46	2.02	1.73	1.27	6.18	0.214	0.274	11.9	12	3.77	5.05	52.9	1.65	15.9	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.03563450315097	-100	-100
C55589623	 55589-62-3	6-Methyl-1,2,3-oxathiazin-4(3h)-one 2,2-dioxide potassium salt	Acesulfame potassium		carbamate sulfide	Artificial sweetener	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.62297331719616e-07	NA	-1.223	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.537	0.734	1.14	1.04	3.22	1.24	0.281	0.295	1.75	7.31	1.07	13.6	15.8	3.11	6.47	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C556525	 556-52-5	Glycidol	Glycidol		alcohol pri epoxide	Stabilizer (polymers)	632	4	0.0063	4	0.0063	23	0	0	4.88	7.5	5.3	0.35	3	0.29	1.1	16	2.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.326	0	0	0	0	0	0	0	0	0	1.41e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.326	0	0	0	0	0	0	0	0	1.21655975537245	16.6042895494399	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0288	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.0822	0.458	1.45	1.51	1.26	0.639	0.691	0.0212	8.25	0.202	16.3	1.28	11.3	5.06	6.82	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	0.0556	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	16.6042895494399	-100	-100	-100	-100
C556616	 556-61-6	Methane, isothiocyanato-	Methyl isothiocyanate		thiocyanate	Insecticide/Funigant/Chemical warfare agent/Breakdown product of metam K and metam Na	736	28	0.038	1	0.0014	24	3	0.12	3.77	6.2	4.7	0.35	4.5	0.29	0.84	5.8	2.4	3.7	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	0.244	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	11.6	0.826	7.37	1.88	3.71	0.585	0.701	0.196	15.4	4.77	1.08	32.9	13.4	2.42	9.7	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	131	157	100	131	157	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C556672	 556-67-2	Cyclotetrasiloxane, octamethyl-; D4	Octamethylcyclotetrasiloxane		silicate	Chemical reagent and additive	632	11	0.017	11	0.017	23	0	0	4.15	5.8	4.4	0.27	3	0.29	1	9.7	1.7	NA	NA	0	0	0	0	0	0.101	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0349	0	0	0	0	0	0	0	0	0	0	0.101	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0349	7.05e-07	0	0	0	0	0	0	0	0	0	8.34979710490908e-06	5.96432881958728	5.087	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.101	0.101	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.7	17.3	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.03	0.902	7.02	0.268	8.01	1.93	0.964	0.0905	45.9	33.4	1.27	4.94	3.72	6.33	5.86	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.42516761262638	6.50349002654818	-100	-100	-100	-100	-100
C55814410	 55814-41-0	Mepronil	Mepronil		phenyl-phenyl [amide] alkoxy	Fungicide	125	12	0.096	12	0.096	5	1	0.2	3.94	6	5.1	0.83	3	0.29	0.058	10	2.1	4.2	4.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.83576171910626	NA	3.894	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.76	1.46	5.39	0.533	2.57	0.601	0.469	0.474	7.28	6.59	1.25	7.08	17.1	3.05	5.18	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	22.2	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C55934935	 55934-93-5	Tripropylene glycol butyl ether	Tripropylene glycol butyl ether		alcohol sec alkoxy	Solvent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.0052536433334	NA	2.489	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.08	0.206	3.64	1.24	2.54	1.14	0.073	0.26	6.36	0.707	0.653	3.05	7.54	5.07	11.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C5598130	 5598-13-0	Chlorpyrifos-methyl	Chlorpyrifos-methyl	ACHE	pyridine thiophosphate halide	Insecticide	736	29	0.039	0	0	24	6	0.25	4.31	5.3	4.7	0.16	4.6	0.29	0.58	2.3	0.98	4.5	4.8	0	0	0	0	0	0.00218	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0476	0	0	0	0	0	0	0	0	0	2.08e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.22e-06	0	0	0	0	0	0	0	0	0	0.456921381505711	0.333366385237723	4.308	0	0	-10000	1	1	-4	0	0	-10000	0	0	-10000	2	1	0.00218	0.00218	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	33.6	31.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.74	0.0638	5.72	0.601	12.5	1.73	0.219	0.137	55.1	46	0.939	1.88	14.7	2.56	6.15	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	25	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.429465454629317	0.237267315846129	-100	-100	-100	-100	-100
C5598152	 5598-15-2	Chlorpyrifos oxon	Chlorpyrifos oxon	ACHE	pyridine thiophosphate halide	Insecticide metabolite of chlorpyrifos (CASRN 2921-88-2 )	736	60	0.082	7	0.0095	24	11	0.46	4.14	8.2	4.7	0.29	4.7	0.29	2.3	12	4	4.5	5	0	0	0	0	0	0	0	0	0.158	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00624	0	0.196	0	0	0	0	0	0	0	3.14e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00624	0	0.158	0	0	26.6	0	0	13.3	0.36287889853967	0.949419065495318	2.666	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.158	0.158	0	0	0	1	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	37.3	39.3	19.8	1e+06	1e+06	1.99	39.4	NA	NA	NA	2.25	0.0816	17.5	1.07	1.03	0.805	0.496	0.28	33.6	32	43	8.65	9.02	69.8	83.2	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.3	40.9	24.9	76.3	91.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.38108497123587	-0.2571610615769	0.99862454399049	-100	-100	4.40964653784748	-0.0229297215486099
C56042	 56-04-2	6-Methyl-2-thiouracil (Methylthiouracil)	6-Methyl-2-thiouracil	TPO	uracil	Pharmaceutical	632	9	0.014	9	0.014	23	0	0	3.97	6.1	5	0.58	3	0.29	0.17	11	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0177686047309809	NA	0.606	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.705	0.368	7.26	1.65	5.31	0.149	1.37	1.11	4.87	1.03	1.41	16	8.79	3.1	5.06	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C56382	 56-38-2	Parathion (Diethyl O-p-nitrophenyl phosphorothioate) (Ethylparathion)	Parathion	ACHE	phenyl thiophosphate nitrate	Insecticide	736	50	0.068	16	0.022	24	5	0.21	4.31	7	4.7	0.59	4.6	0.29	0.95	8.2	2.7	4.5	4.8	0	0	0	0	0	0.0477	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0176	0	0	0	0	0	0	0	0	0	0	0.00132	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00185	2.25e-07	0	0	0	0	0	0	0	0	0	3.80237282058256	0.229363366092131	3.83	0	0	-10000	1	1	-4	0	0	-10000	0	0	-10000	3	2	0.0477	0.0477	0	0	0	1	1	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	21.3	31.5	47.7	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.54	0.322	24.2	5.26	6.35	4.67	1.84	0.223	64.9	33.1	19.5	7.05	-6.02	7.01	4.47	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	77.5	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.402899605409014	0.17237285053229	0.112817642335089	-100	-100	-100	-100
C56531	 56-53-1	Diethylstilbestrol (DES)	Diethylstilbestrol	ESR1 ESR2	phenol-phenol [CC]	Pharmaceutical	641	146	0.23	23	0.036	23	17	0.74	4	9.1	4.7	0.25	4.6	0.29	2.2	15	5.1	4	5	1.01	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.716	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	78	0	99.1	48.1	75.1	21.0049460485697	11.0992552763701	5.058	50	50	4	9	9	2.544	0	0	-10000	1	1	2.59	18	7	1.01	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	0.0229	0.0229	0.00632	0.0252	0.0427	0.0173	0.0298	0.0113	0.00882	0.00125	0.001	0.01	0.01	0.000836	0.00117	0.0061	40.9	38	102	100	99.8	152	173	128	136	119	97.3	106	95.9	110	105	102	94.4	144	49	51.1	50	50	50	100	100	100	100	30	100	30	30	22.2	200	15.2	40.9	6.25	76.2	92	9.69144483085644	9.69144483085644	11.6027918138553	10.6844882140424	9.90155797752401	11.2429155691451	10.4355675703572	11.8752277514126	12.2430921905165	15.1438907601156	15.4751777641583	12.5663876393576	14.1989126409984	16.2943680771812	15.7953366805753	12.3083085593356	0.263248079964098	0.372434024410075
C56553	 56-55-3	Benz(a)anthracene	Benz(a)anthracene		PAH	Research chemical/natural product (coal tar)	633	29	0.046	6	0.0095	23	6	0.26	3.85	6.2	5	0.83	4.9	0.29	-0.075	4.3	2.3	3.9	5.8	0.0658	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00153	0	0	0.0333	0	0	0.000851	0	0	0.00183	0	0	0	0	0.0886	0	0	0	0	0	0	0	0	0	0	0	0.00153	0	0	0.0333	0	0	0.000851	0	0	13.1	0	0	0	4.38	13.7905209990868	0.914722017908262	5.671	2	2	1.519	1	1	-3.824	0	0	-10000	0	0	-10000	5	3	0.0658	0	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	15.4	1e+06	1e+06	2.61	2.52	41.1	21.2	1e+06	1e+06	1e+06	NA	NA	NA	1.66	4.35	22.2	21.1	21.6	28.2	12.4	8.11	88.9	82.9	35.6	64.5	21.2	3.88	11.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.9	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	0.089572378422248	-100	-100	2.02115185454386	3.1091553216101	-0.81455448105636	0.168285016021464	-100	-100	-100
C56724	 56-72-4	Coumaphos	Coumaphos	ACHE	heterocyclic one thiophosphate	Insecticide	736	55	0.075	16	0.022	24	9	0.38	3.76	7.5	5.3	1.1	4.9	0.29	0.61	9.2	3.8	3.9	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.101	0	0	0	0	0	0	0	0	0	3.23e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00669	0	0	0	0	0	0	0	0	0	13.9246118912562	-5	4.372	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	7.65	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.195	0.549	1.22	1.2	1.52	1.44	0.221	0.743	12.8	22.4	4.24	6.57	15	9.05	12.6	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C56815	 56-81-5	Glycerol (1,2,3-Propanetriol) (Glycerin)	Glycerol		alcohol-3	Natural product	632	5	0.0079	5	0.0079	23	1	0.043	3.7	6	5.5	0.71	3	0.29	-0.33	10	2.3	5.9	5.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.20381933726936	NA	-0.992	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.18	0.0723	5.35	1.51	1.19	2	0.323	0.336	2.32	8.8	3.13	7.93	26.7	6.85	5.44	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C56951	 56-95-1	Chlorhexidine diacetate	Chlorhexidine diacetate		phenyl-phenyl [CNn] halide	Biocide	141	44	0.31	3	0.021	5	5	1	4.27	6.9	5	0.56	4.7	0.29	1.3	7.6	2.7	4.3	5.5	0.000971	0.109	0.054	0	0.0242	0	0	0	0	0	0	0.0941	0	0	0	0	0	0	0	0	0	0	0	0	0.00148	0	0.000971	0.00901	0.0255	0	0	0	0	0	0	0	0	0.101	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24.6	14.8	0	19.7	7.11130385680944e-05	-5	3.268	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	4	0.109	0.108029	1	0	1	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	7.26	0.113	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	32.2	27.6	1e+06	5.71	1e+06	1e+06	1e+06	6.4	47.9	NA	71	67	1.42	0.276	5.57	10.9	0.31	0.0782	61.4	64.9	0	21.3	3.82	4.83	7.51	73.8	89.8	NA	45.2	15.1	100	100	100	100	100	100	100	100	20.1	60.3	69.4	37.2	5.11	69.4	83.3	-100	0.784074108264838	6.96423961102203	-100	-100	-100	-100	-100	-100	-0.292286593958176	-0.063428907548035	-100	-100	-100	-100	-100	2.65964573679828	-0.32865609844356
C563122	 563-12-2	Ethion	Ethion	ACHE	thiophosphate alkyl	Insecticide	632	29	0.046	5	0.0079	23	3	0.13	4.49	7.6	5	0.48	4.7	0.29	1.8	9.9	3.1	4.6	4.8	0.121	0.00306	0	0.000308	0	0.0241	0	0	0	0	0	0	0	0	0.0299	0.000556	0.00478	0	0.0524	0	0.0175	0	0	0	0	0	0.0122	0.00159	0	0.000308	0	0.0314	0	0	0	0	0	0	0	0	0.0299	0.000556	0.00478	0	0.00213	0	0.0193	0	0	0	0	0	15.9	0	0	0	5.29	0.000531008593215067	1.60245323424982	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	3	0.121	0	0	1	1	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	9.87	9.87	11.8	1e+06	11.5	1e+06	5.82	5.52	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	22.7	4.52	51.6	27.7	34.9	22.7	69.7	9.96	61.3	28.6	3.66	30.8	14.1	15.3	4.26	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	1.41949465881649	1.41949465881649	1.1543391035346	-100	1.19257219263864	-100	1.80933051679005	2.61948827490266	-100	-100	-100	-100	-100
C56375792	 56375-79-2	N,N-Dibutyl-N-methylbutan-1-aminium chloride (1-Butanaminium, N,N-dibutyl-N-methyl-, chloride)	N,N-Dibutyl-N-methylbutan-1-aminium chloride		quaternary ammonium salt	Antioxidant/Metal extractant/catalyst	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.22556551123187e-08	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.18	0.0391	1.96	2.96	2.08	5.62	0.128	0.0237	2.99	3.49	1.13	5.72	19.2	2.66	22.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	75.4	90.4	100	75.4	90.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C57067	 57-06-7	Allyl isothiocyanate	Oil of mustard		thiocyanate	fungicide/pharmaceutical/chemical reactant	125	2	0.016	2	0.016	5	0	0	4.41	5.1	4.8	0.54	3	0.29	3.7e-15	7.3	0.73	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.111	0	0	0	0	0	0	0	0	0	0	4.3e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.111	0	0	0	0	0	0	0	0	0	0	0	5.85512317228291	1.047	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	34.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.94	0.54	2.34	1.04	0.687	1.06	0.234	0.395	26.4	5.63	1.01	13	-23.5	4.4	4.55	NA	NA	NA	100	100	100	100	100	100	100	100	206	206	38.3	46	103	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.85512317228291	-100	-100	-100	-100	-100	-100
C57090	 57-09-0	Hexadecyltrimethylammonium bromide (Cetyl trimethyl ammonium bromide)	Hexadecyltrimethylammonium bromide		quaternary ammonium salt	Algaecide/antiseptic/anti-static agent	125	49	0.39	3	0.024	5	4	0.8	3.82	6.8	4.7	0.38	4.7	0.29	1.6	7.2	3	4.5	4.9	0.0256	0.101	0	0	0	0	0.0206	0	0.00297	0	0	0.00846	0	0	0	0	0	0	0	0	0	0	0	0.135	0	0	0.0159	0	2.77e-07	0	0	0	0.0424	0	0	0	0	0.00846	0	0	0	0	0	0	0	0	0	0	0	0.135	0	0	0	0	0	0	0	0.00205132455092735	1.23892798483612	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	4	0.101	0.0754	1	0	1	0	1	0	1	13 Weak active or BAI other	0	0	1e+06	35.1	5.39	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	42.9	40.1	1e+06	1e+06	7.26	0.678	1e+06	19.4	23.9	NA	83.3	72.6	0.786	1.02	4.66	2.81	1.12	3.71	72.8	79.8	7.99	8.21	41.9	76.3	4.95	82.4	68.2	NA	50	50	100	100	100	100	100	100	100	100	22.2	22.2	17.1	9.2	1.56	38.3	46	-100	-1.38105047585744	1.40064675399819	-100	-100	-100	-100	-100	-100	-0.543839874681922	-0.443633621469748	-100	-100	2.64685690499961	6.16691135803258	-100	1.18761798037541	0.877914853292286
C57103	 57-10-3	Hexadecanoic acid (Palmitic acid)	Hexadecanoic acid		carboxylic acid	Natural product/emulsifier	125	9	0.072	9	0.072	5	0	0	4.16	6.3	4.9	0.91	3	0.29	0.56	11	2.2	NA	NA	0.0131	0	0	0	0	0	0.0611	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0656	0	0	0.0131	0	0	0	0	0	0.0611	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0656	0	0	0	0	0	14.5	0	3.48142763305768	9.14160456729966	5.262	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0611	0.048	0	0	0	0	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.1	0.454	7.08	1e+06	1e+06	NA	NA	NA	1.48	0.437	1.67	1.41	0.652	2.88	0.222	0.0662	7.47	16.5	71	86.7	35.3	11.8	7.77	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.51832742803012	12.5100757962961	7.39641047757275	-100	-100
C57114	 57-11-4	Octadecanoic acid (Stearic acid)	Octadecanoic acid		carboxylic acid	Chemical intermediate/natural product/emulsifier	632	24	0.038	5	0.0079	23	8	0.35	4.09	9.2	5	0.55	4.7	0.29	2.1	16	5.1	4.5	5	0.206	0	0	0	0	0	0.0229	0.0188	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00212	0	0.127	0	0	0.0652	0	0	0	0	0	0.0164	0.0211	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00212	0	0.127	0	0	0	0	0	38.8	0	3.48142763305768	2.47230959987054	6.034	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.206	0	1	0	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	13.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40.7	3	15.4	0.371	1.69	1e+06	1e+06	NA	61.4	NA	3.39	0.231	5.87	0.916	0.29	0.887	1.91	0.211	43.5	90	90.8	98.7	108	5.3	6.98	NA	50	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	38.3	46	-100	0.0698406499856631	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.59274984297765	2.92500613861527	1.55169470269986	7.08333165693458	3.79673429396551	-100	-100
C57136	 57-13-6	Urea	Urea		urea	Natural product	632	3	0.0047	3	0.0047	23	0	0	4.63	5.8	4.9	0.36	3	0.29	0.59	9.7	1.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.34143258568601e-15	NA	-2.199	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.196	0.144	3.01	0.834	2.18	1.02	0.677	0.181	2.59	1.93	2.82	7.85	18.9	5.49	6.46	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C57147	 57-14-7	1,1-Dimethylhydrazine (Dimethyl hydrazine) (DMH)	1,1-Dimethylhydrazine		hydrazine	Fuels/chemical reactant/plant growth regulator	125	1	0.008	1	0.008	5	0	0	4.09	4.1	4.1	0	3	0.29	NA	3.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.59	0	0	3.77992578793853	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	80.9	1e+06	1e+06	NA	NA	NA	1.83	0.565	0.411	0.239	0.172	1.5	0.466	0.138	1.74	5	1.75	2.48	28.2	2.22	2.56	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	3.77992578793853	-100	-100
C57307	 57-30-7	Phenobarbital, sodium	Phenobarbital sodium		pyrimidine trione	Pharmaceutical (API)	632	5	0.0079	5	0.0079	23	0	0	3.83	5.8	4.9	0.56	3	0.29	0.19	9.7	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.10274036378926	NA	0.883	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.25	21	2.67	0.0829	0.193	1.8	4.47	1.66	3.07	2.56	1.28	2.66	32.5	4.36	6.12	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	75	90	100	75	90	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C57410	 57-41-0	5,5-Diphenylhydantoin (phenytoin) (Diphenylhydantoin)	5,5-Diphenylhydantoin	Ion channel Na	hydantoin	Pharmaceutical	632	4	0.0063	4	0.0063	23	0	0	5.15	7.6	5.5	0.43	3	0.29	1	16	2.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.630743572767121	NA	2.47	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.906	1.08	6.55	8.64	1.37	5.62	0.0229	1.01	10.4	1.48	0.926	14.6	10.4	33.8	3.76	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C57501	 57-50-1	Sucrose (.alpha.-D-Glucopyranoside, .beta.-D-fructofuranosyl) (D(+)-Sucrose)	Sucrose		sugar alcohol	Sweetening Agents	632	4	0.0063	4	0.0063	23	0	0	4.31	5.4	5	0.44	3	0.29	-0.38	8.2	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.238	0	0	0	0	0	0	0	0	1.8e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.238	0	0	0	0	0	0	0	4.55879262529139	6.38750063093744	-3.698	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	48.9	16.1	1e+06	1e+06	1e+06	NA	NA	NA	5.55	0.164	2.12	1.57	0.468	0.625	0.479	0.349	2.93	2.18	26.9	45.5	0.237	4.26	4.85	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.56281628197986	7.21218497989502	-100	-100	-100
C57556	 57-55-6	1,2-Propanediol; Propylene glycol	1,2-Propylene glycol		alcohol-2	Anti-freeze/solvent	632	4	0.0063	4	0.0063	23	0	0	3.82	7.5	4.7	0.78	3	0.29	0.91	15	3.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.152	0	0	0	0	0	0	0	0	1.41e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.152	0	0	0	0	0	0	0	1.56267246199382	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.4	1e+06	1e+06	35.6	1e+06	1e+06	1e+06	NA	NA	NA	2.39	2.09	10.2	1.77	3.92	7.31	0.0469	0.184	21.4	6.47	3.83	46.9	15	5.54	8.3	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	89.2	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.0340869760367	-100	-100	-100
C57636	 57-63-6	Ethinyl estradiol; EE; EE2	17alpha-Ethinylestradiol	ESR1 AR	steroid E	Pharmaceutical	651	104	0.16	33	0.051	23	13	0.57	3.81	10	5.2	1.1	5	0.29	1.2	18	6.5	3.7	5.6	1.03	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.653	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	86	0	99.5	50.7	78.7	22.852103608404	11.8501256562306	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	16	6	1.03	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	0.000245	5.41e-05	0.00185	0.044	0.0502	0.0145	0.0314	0.0611	0.0303	0.00211	0.003	0.0222	0.0145	0.000325	0.000589	0.0061	1e+06	1e+06	104	102	98.9	196	160	127	132	126	108	108	97	103	107	120	101	162	-3.66	23.7	50	50	50	100	100	100	100	100	100	100	100	66.7	22.2	6.82	20.6	25	38.3	46	15.2634686477421	17.5058988996017	12.2620052249493	8.69232062366257	8.49660786757603	10.3403277022943	9.19320978464283	8.20488153772358	9.24615218095404	13.2019057205452	12.679426088252	9.8890579266941	11.3012271042453	16.5323454412333	15.6495792435613	11.1435965060121	-100	-100
C57749	 57-74-9	Chlordane	Chlordane	GABRAx [ GABRA1 ]	polychloro-bicycle	Insecticide	632	101	0.16	2	0.0032	23	17	0.74	3.98	6	4.6	0.18	4.6	0.29	1.2	4.9	2.1	4	5.2	0.0222	0	0	0	0	0.179	0	0	0	0	0	0	0	0	0	0	0.0158	0	0	0	0.0445	0	0	0	0	0	0.000799	0	0	0	0	0.0303	0	0	0	0	0	0	0	0	0	0	0.0177	0	0	0	0.0503	2.72e-07	0	0	0	0	0	6.03	0	0	3.01	10.4514838965295	0.528001729293596	6.603	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	4	0.179	0.1568	0	1	0	1	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.4	1e+06	1e+06	1e+06	14.8	12.8	49.1	1e+06	1e+06	1e+06	64.6	NA	NA	NA	2.1	0.523	10.2	3.76	37.7	6.93	8.46	0.5	59.7	72.2	41.9	16.9	37.2	29.2	68.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	1.64405859599607	-100	-100	-100	0.385972437479945	0.958540934697937	0.0293773067012799	-100	-100	-100	-0.37794062840725
C57830	 57-83-0	Progesterone (P)	Progesterone	PGR	steroid P	Pharmaceutical	641	72	0.11	15	0.023	23	12	0.52	3.75	8.1	4.9	0.69	4.8	0.29	1.3	11	4.4	3.7	5.5	0.0488	0	0	0	0	0.069	0	0.073	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0235	0	0	0	0	0.0136	0	0	0	0	0.16	0	0.073	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0235	0	0	0	0	8.44	0	0	15.9	8.1	10.2923056004992	1.70886459683528	3.861	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	5	0.073	0.0242	1	1	0	1	0	1	1	13 Weak active or BAI other	0	0	1e+06	18	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.3	1e+06	1e+06	2.64	2.09	1e+06	1e+06	0.0209	55.7	54.5	NA	67.7	NA	2.46	1.15	9.41	18.4	12.1	30.7	11	2.02	75.7	67.9	2.66	25.8	26.7	86.7	53.3	NA	50	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	25	76.3	91.6	-100	-0.760433363767163	-100	-100	-100	-100	-100	-100	0.823962618118939	-100	-100	0.669760853208282	2.76842261112629	-100	-100	9.92621482344212	-0.74910495905452	-0.71677040522699
C57852	 57-85-2	Testosterone propionate	Testosterone propionate	AR	steroid A	Pharmaceutical	582	94	0.16	19	0.033	19	14	0.74	3.86	9.2	4.6	0.074	4.6	0.29	2	16	5.3	4.3	4.7	0.473	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00311	0	0	0.219	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00311	0	0	29.5	0	0	31.6	20.4	7.13104834470538	5.37985043488895	4.071	1	0	-10000	0	0	-10000	0	0	-10000	1	0	-10000	9	5	0.473	0	1	1	0	1	1	1	0	23 ER Agonist	0	0	1e+06	14.3	1e+06	1e+06	1e+06	1e+06	13.8	5.07	8.97	1e+06	1e+06	0.0303	0.0427	3.9	0.0161	1.18	1e+06	1e+06	NA	64.6	NA	3.44	15.6	18.4	62.1	33.4	68.7	9.27	16.2	97	94.4	102	121	104	1.46	12.9	NA	50	NA	100	100	100	100	100	100	100	100	66.7	200	17.1	41.1	25	17.1	20.6	-100	0.36712456620802	-100	-100	-100	-100	1.55509776218836	3.04170526908245	2.19465369299846	-100	-100	10.3508312653139	10.0659429200952	3.98447313786077	12.1349963046262	4.72382899562716	-100	-100
C57910	 57-91-0	17alpha-Estradiol	17alpha-Estradiol	ESR1 AR	steroid E	Pharmaceutical	582	69	0.12	33	0.057	19	9	0.47	4.4	10	5.3	1.1	4.8	0.29	0.75	18	5.8	4.7	5	1.03	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.654	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	82.4	0	94.2	76.6	84.4	22.8010811182885	10.5538801034081	3.992	15	15	3	3	3	2	0	0	-10000	1	0	-10000	18	7	1.03	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	0.000493	5.95e-05	0.0229	0.0303	0.0472	0.0372	0.0314	0.0123	0.0111	0.00199	0.00195	0.091	0.0303	0.000981	0.00118	0.0026	40.2	26.9	104	100	100	137	139	131	139	122	107	105	95.9	95.1	102	122	105	177	69.3	62.8	50	50	50	100	100	100	100	100	100	100	100	200	7.41	15.3	41.1	6.25	76.7	93.3	14.6315001793603	17.7708123060493	8.93289763367186	9.65231703709292	8.99425769284583	9.34772750810627	9.59937464078171	10.990788542481	11.1431926202633	13.6950009411013	13.725146875201	8.52935620970722	10.1620281977592	15.2983624484015	15.0241542050427	12.8158254891781	-0.46966974162922	0.126769075932088
C57976	 57-97-6	DMBA; 7,12-Dimethylbenzanthracene	7,12-Dimethylbenz(a)anthracene		PAH	Biochemical research	633	79	0.12	5	0.0079	23	15	0.65	3.71	6.4	4.7	0.33	4.7	0.29	0.7	5.8	2.7	4.1	5.2	0.0435	0	0	0	0	0.0575	0.107	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0659	0	0.0151	0	0	0.00359	0	0	0	0	0.061	0.00166	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0659	0	0.012	0	0	32.2	0	0	0	10.7	13.9259364133987	0.934739924002908	NA	1	0	-5000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.107	0.0635	0	0	0	1	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	12.9	3.02	36.3	18.9	1e+06	54.9	1e+06	NA	NA	NA	6.25	1.15	14.3	1.43	10.6	0.695	17.9	2.71	38.5	47	53.3	74.3	3.04	53.2	33.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76	91.2	1.56	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.918600537832365	2.95150817416713	0.149607305435803	1.11856378991448	-100	-0.46458018733524	-100
C5700492	 5700-49-2	1,2-Ethanediamine, dihydriodide	1,2-Ethanediamine dihydriodide		amine pri	Veterminary feed additive	125	1	0.008	1	0.008	5	0	0	5.38	5.4	5.4	0	3	0.29	NA	8.1	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.30184207984694e-15	-5	-1.991	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.936	0.354	1.75	2.53	2.32	4.93	0.0781	0.818	23.3	4.83	1.87	3.06	4.63	2.82	2.22	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C571584	 571-58-4	1,4-Dimethylnaphthalene	1,4-Dimethylnaphthalene		napthalene	Plant growth regulator	125	5	0.04	5	0.04	5	0	0	4.05	5.8	4.4	0.36	3	0.29	1.2	9.6	1.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.9780847108876	9.64205357394489	4.074	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.56	1e+06	1e+06	NA	NA	NA	9.77	0.376	10.2	5.85	6.56	2.25	0.103	0.238	13.4	5.25	2.41	30.1	37.3	4.6	6.98	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.64205357394489	-100	-100
C576261	 576-26-1	2,6-Dimethylphenol	2,6-Dimethylphenol		phenol alkyl	Chemical intermediate	632	4	0.0063	4	0.0063	23	0	0	4.35	6.2	5.3	0.73	3	0.29	-0.073	11	1.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0312	0	0	0	0	0	0	0	0	0	0	5.53e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0312	0	0	0	0	0	0	0	0	0	0	19.1668203635624	5.6426704731729	2.22	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	34.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.23	0.234	1.03	0.499	1.31	3.26	0.767	0.0937	35.8	12.9	1.54	1.39	2.4	4.79	6.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.6426704731729	-100	-100	-100	-100	-100	-100
C577117	 577-11-7	Docusate sodium (Butanedioic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester, sodium salt) (Bis(2-ethylhexyl) sodium sulfosuccinate) (Butanedioic acid, sulfo-, 1,4-dioctyl ester, sodium salt)	Docusate sodium		sulfuric acid alkyl carboxylate	Pharmaceutical	633	126	0.2	11	0.017	23	17	0.74	3.82	7	4.8	0.35	4.6	0.29	1.5	8.1	3.2	3.8	5.2	0	0	0	0	0	0	0	0	0.000129	0	0	0	0	0	0	0	0	0	0	0	0.0448	0	0	0	0.0303	0	0	0	0	0	0	3.11e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0325	0	0	0	0	0	0	0	0	0	0	0.794350469502881	-5	4.842	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.000129	0.000129	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.866	1e+06	1e+06	1e+06	1e+06	23	1e+06	NA	NA	NA	1.21	0.33	5.33	1.57	3.2	0.446	0.0712	0.334	19.6	13.5	4.11	4.24	3.72	53.2	8.82	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.18987103375034	-100
C57754855	 57754-85-5	Clopyralid-olamine (3,6-Dichloro-2-pyridinecarboxylic acid)	Clopyralid-olamine		pyridine carboxylic acid halide	Herbicide	736	7	0.0095	7	0.0095	24	1	0.042	4.48	5.8	5	0.57	3	0.29	0.25	9.7	1.3	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.141806324346919	NA	1.937	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	11.1	0.228	3.02	1.56	0.306	0.034	0.71	0.254	4.31	6.89	3.17	4.78	22.8	8.44	5.32	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C57837191	 57837-19-1	Metalaxyl	Metalaxyl	RNA	phenyl acetanilide ether carboxylate	Fungicide	736	9	0.012	9	0.012	24	0	0	4.15	6.6	4.7	0.66	3	0.29	0.92	12	2.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00028838594910083	NA	1.847	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.48	0.252	4.85	1.93	2.04	2.03	1.24	0.242	6.22	1.41	0.857	13.8	11.5	1.89	5.13	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C579668	 579-66-8	Benzenamine, 2,6-diethyl-	2,6-Diethylaniline		aniline	Chemical reagent/metabolite of acetanilide herbicides, including alachlor	632	7	0.011	7	0.011	23	0	0	3.95	5.1	4.5	0.39	3	0.29	0.075	7	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0386	0	0	0.0245	0	0	0	0	0	0	0	7.15e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0386	0	0	0.0245	0	0	0	0	0	0	0	2.60806483565111	5.03928821742879	2.807	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	65.3	1e+06	1e+06	41.6	1e+06	1e+06	1e+06	NA	NA	NA	6.98	0.339	3.87	3.22	3.8	0.608	0.904	0.0947	35.4	17.8	1.11	37.2	4.85	4.06	11.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92.7	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.2757282784514	-100	-100	5.80284815640618	-100	-100	-100
C57966957	 57966-95-7	Cymoxanil	Cymoxanil		acetamide carboxylate amine	Fungicide	736	14	0.019	14	0.019	24	0	0	4.26	6.3	5	0.77	3	0.29	0.47	11	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0254	0	0	0	0	0	0	0	0	0	4.01e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0254	0	0	0	0	0	0	0	0	0	2.55546778636622e-15	5.53453354206951	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.5	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.94	0.459	13.4	1.2	0.708	0.879	0.426	0.0454	4.92	32.5	1.44	3.05	5.64	6.03	8.75	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92.1	100	76.7	92.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.53453354206951	-100	-100	-100	-100	-100
C58082	 58-08-2	Caffeine (1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-)	Caffeine	ADORA2A	caffeine-like	Natural product/Pharmaceutica;	632	9	0.014	9	0.014	23	0	0	4.17	5.6	4.3	0.2	3	0.29	0.69	8.8	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.7e-07	0	0	0	0	0	0	6.21	0	0	3.11	0.00205375322963311	5.31819752274866	-0.07	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.2	1e+06	1e+06	1e+06	1e+06	1e+06	67.4	NA	NA	NA	1.07	0.772	1.06	1.7	0.0239	0.934	0.323	0.245	45.9	6.63	2.32	7.09	1.53	5.28	80.1	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.54995046404051	-100	-100	-100	-100	-100	5.08644458145681
C58140	 58-14-0	Pyrimethamine	Pyrimethamine	DHFR	diazine-phenyl amine halide	Pharmaceutical	632	49	0.078	14	0.022	23	3	0.13	3.7	7.1	5.1	0.82	4.5	0.29	0.42	9.1	3.4	3.9	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.131	0	0	0	0.106	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.175	0	0	0	0	0	0	0	0	0	0.36504748969199	-5	1.865	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.04	1e+06	1e+06	1e+06	1e+06	47.3	NA	NA	NA	3.01	0.515	1.29	1.24	3.06	1.9	0.374	0.433	8.69	23.9	0.653	7.01	10.9	9.84	68.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	2.47	38.3	46	100	38.3	93.2	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.525651194004288
C58184	 58-18-4	17-Methyltestosterone	17-Methyltestosterone	AR	steroid A	Pharmaceutical	586	42	0.072	19	0.032	19	5	0.26	4.13	9.3	5.2	1.2	4.5	0.29	0.71	16	5.1	4.2	4.7	0.426	0	0	0	0	0	0	0.0244	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.022	0	0	0.233	0	0	0	0	0	0	0.0244	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.022	0	0	30.5	0	0	33	21.2	10.5023067576394	4.45710612984004	3.467	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	11	6	0.426	0	1	1	0	1	1	1	1	23 ER Agonist	0	0	1e+06	5.3	1e+06	1e+06	1e+06	16.4	29.3	15	21.2	1e+06	1e+06	0.0833	0.0833	5.13	0.112	0.0836	1e+06	58.1	NA	60.9	NA	9.95	17.8	38.4	49.9	62.4	87.3	3.01	0.873	92.2	99.8	71.5	92.1	82	1.7	55.6	NA	54.6	NA	100	100	100	100	100	100	100	100	61	183	70.2	41.1	83.7	38.3	92	-100	2.05332806676929	-100	-100	-100	1.51145439073884	0.649910801141136	1.64393016602322	1.13031880138566	-100	-100	9.86388725776394	9.86388725776394	3.79011489391136	9.46790143107935	8.8666207186517	-100	0.186813643012019
C58559	 58-55-9	Theophylline (1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-)	Theophylline	ENPPx	caffeine-like	Pharmaceutical	632	10	0.016	10	0.016	23	0	0	4.29	6.3	5.1	0.39	3	0.29	0.45	11	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.261	0	0	0	0	0	0	0	0	2.19e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.261	0	0	0	0	0	0	0	0.00412611672771116	7.51832742803012	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.1	1e+06	1e+06	1e+06	NA	NA	NA	0.724	0.169	1.14	1.32	6.76	1.23	1.42	0.325	6.3	17.1	4.98	65.6	1.42	2.14	12.1	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.51832742803012	-100	-100	-100
C58560	 58-56-0	Pyridoxine hydrochloride	Pyridoxine hydrochloride		pyridine alcohol-2	Vitamin	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.3825091591437	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.54	1.7	1.06	0.483	1.29	0.134	0.436	0.352	17.1	7.69	0.368	6.35	11.1	5.84	2.62	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C58720	 58-72-0	Triphenylethylene	Triphenylethylene		triphenyl [C]	Chemical reactant	125	24	0.19	24	0.19	5	1	0.2	4.03	7.4	5.3	0.75	3	0.29	0.41	15	3.3	4.6	4.6	0.543	0	0	0	0	0.0579	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00844	0	0	0	0	0.25	0	0	0	0	0.0579	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00844	0	0	0	0	46.2	0	0	46.7	31	10.5460257813619	10.2935086035609	6.975	3	3	-1.13	0	0	-10000	0	0	-10000	2	0	-10000	15	7	0.543	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	1e+06	1e+06	9.18	4.28	6.02	1.7	2.61	1.48	1.74	1.48	1.69	0.0303	0.0403	2.24	0.581	0.627	8.64	1e+06	NA	NA	59.5	118	167	208	209	60.5	64.4	96.5	90	84.6	99.2	42.2	92.6	126	39.9	8.29	NA	NA	50	100	100	100	100	100	100	100	100	200	66.7	76.7	41.1	6.25	76.7	92	-100	-100	6.35785588370956	8.62587707992609	8.11941680848731	9.99667848203162	9.3601823060842	10.2024285230543	9.96215050152555	10.2024285230543	10.005437423335	15.9830337824478	14.1713184793337	10.1403974875371	12.1438849830122	10.995291433951	8.13624735592312	-100
C58855	 58-85-5	D-Biotin; D-(+)-Biotin	Biotin		imidazole carboxylic acid	Natural product	125	1	0.008	1	0.008	5	0	0	4.48	4.5	4.5	0	3	0.29	NA	5.1	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0317	0	0	0	0	0	0	0	0	0	0	0	4.53e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0317	0	0	0	0	0	0	0	0	0	0	0	0	0.0720365899507644	5.5844559214827	1.209	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	33.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.996	0.79	4.22	2.23	0.243	2.77	35.1	0.352	5.16	2.7	1.62	6.14	21.4	5.75	8.95	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.5844559214827	-100	-100	-100	-100	-100	-100	-100	-100
C58866	 58-86-6	D-Xylose; (+)-Xylose	D-Xylose		sugar alcohol	Natural product/Sweetener	125	2	0.016	2	0.016	5	0	0	6.57	6.7	6.7	0.12	3	0.29	0	13	0.16	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.49066678909493	NA	-1.738	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.997	0.394	1.55	1.88	1.75	0.97	1.27	0.0812	8.16	17.8	2.01	19.9	21.7	4.66	4.74	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C58899	 58-89-9	gamma-1,2,3,4,5,6-Hexachlorocyclohexane; gamma-HCH; gamma-Hexachlorocyclohexane	Lindane	Ion channel	alkane cyclo chloro	Insecticide	736	17	0.023	3	0.0041	24	2	0.083	4.32	5.7	4.7	0.37	4.2	0.29	1.1	5.1	1.4	3.7	4.7	0.00343	0	0	0	0	0.0353	0	0	0	0	0	0	0	0	0	0	0.0265	0	0	0	0	0.017	0	0	0	0	0	0	0	0	0	0.00308	0	0	0	0	0	0	0	0	0	0	0.0253	0	0	0	0	0.025	0	0	0	0	0	0	0	0	0	2.7520604733982	1.85079666942761	3.793	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0353	0.03187	0	1	0	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	35.4	1e+06	1e+06	1e+06	36.3	15	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.594	0.233	15.5	2	25	2.1	2.23	2.71	67.5	35.4	1.07	2.94	15.7	2.26	17.1	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	1.40971674998629	-100	-100	-100	1.4829182932434	2.65975496505314	-100	-100	-100	-100	-100
C58935	 58-93-5	Hydrochlorothiazide	Hydrochlorothiazide	SLC12A3	chlorothiazide	Pharmaceutical	632	4	0.0063	4	0.0063	23	0	0	5.23	5.7	5.3	0.1	3	0.29	0.87	9.2	0.46	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00276618102737183	NA	-0.104	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.33	0.317	1.36	0.606	2.44	2.24	0.212	0.0674	8.17	14.5	3.22	11.4	21.1	2.32	5.25	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C583788	 583-78-8	2,5-Dichlorophenol	2,5-Dichlorophenol		phenol halide	Chemical intermediate	125	3	0.024	3	0.024	5	0	0	4.33	5	4.6	0.37	3	0.29	0.26	6.7	0.64	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.8238669668159	NA	2.831	1	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.99	0.455	17.7	5.13	15.3	6.24	0.443	9.25e-18	3.17	10.5	0.903	1.79	23.9	6.64	13.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C58394642	 58394-64-2	Benzyloctyl adipate (BOA) (Adimoll BO)	Benzyloctyl adipate		phenyl carboxylate	plasticizer (proposed)	633	11	0.017	11	0.017	23	0	0	3.92	5.4	4.7	0.42	3	0.29	-0.067	8	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.64223929248528	NA	5.454	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.18	0.272	2.85	0.382	0.672	4.27	1.3	0.454	7.35	6.59	0.103	12.1	15.7	17.9	3.17	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C584134	 584-13-4	4-Amino-1,2,4-triazole	4-Amino-1,2,4-triazole		triazole amine	Chemical intermediate (fungicides)	632	6	0.0095	6	0.0095	23	0	0	4.21	6.6	5.1	1	3	0.29	0.37	12	2.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.201	0	0	0	0	0	0	0	0	0	5.7e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.201	0	0	0	0	0	0	0	0	0	2.20785701956054e-08	5.37845280014391	-1.527	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	46.1	37	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.4	0.457	0.665	2.28	2.94	0.266	2.4	0.108	61.9	73.3	1.2	25	45.7	2.95	8.22	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.59718571788332	5.15971988240451	-100	-100	-100	-100	-100
C584792	 584-79-2	d-cis,trans-Allethrin; d-Allethrin; Bioallethrin	Allethrin	Ion channel Na	pyrethroid ester	Insecticide	764	125	0.16	10	0.013	26	18	0.69	3.72	7.2	4.6	0.28	4.6	0.29	1.6	8.8	3.4	4.1	4.9	0	0	0	0	0	0.0265	0	0	0.134	0	0	0	0	0	0	0	0	0	0	0	0.0275	0	0	0	0	0.00776	0	0	0	0	0	0.00764	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0169	8.96e-05	0	0	0	0.00364	0	39.3	0	0	19.7	5.74823941335403	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.134	0.134	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.2	11.6	1e+06	1e+06	1e+06	45.5	46	NA	NA	NA	2.98	0.344	3.11	1.54	2.08	3.77	1.36	1.58	25.7	22.9	3.03	1.65	14	59.7	82.4	NA	NA	NA	100	100	100	100	100	100	100	100	210	210	80.5	96.6	27.6	80.5	96.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.72871899691828	-100	-100	-100	-100	0.257291374100446	0.241065679867939
C584849	 584-84-9	Toluene-2,4-diisocyanate (2,4-Toluene diisocyanate) (Benzene, 2,4-diisocyanato-1-methyl-)	Toluene-2,4-diisocyanate		phenyl isocynate	Chemical reactant	632	17	0.027	3	0.0047	23	4	0.17	4.5	6.1	5.1	0.35	4.9	0.29	0.66	4.1	1.6	4.8	4.9	0.0307	0	0	0	0	0.00905	0.172	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0405	0.00064	0	0.0526	0	0	0.00236	0	0	0	0	0.00733	0.00217	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0503	0.00064	0	0.0558	0	0	0	0	0	0	0	0.569421563251974	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.172	0.1413	0	0	0	1	1	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.34	5.09	31.8	13.3	1e+06	1e+06	1e+06	NA	NA	NA	0.862	0.0178	7.59	5.31	2.4	1.82	0.185	0.0929	21.9	25.8	55.9	88	15.8	1.65	9.61	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.5	91.8	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.17914294749076	1.11501781417631	-100	-100	-100
C58430947	 58430-94-7	1-Hexanol, 3,5,5-trimethyl-, acetate	3,5,5-Trimethylhexyl acetate		carboxylate	flavor and fragrance agent	125	1	0.008	1	0.008	5	0	0	6.32	6.3	6.3	0	3	0.29	NA	11	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.44030224698789	NA	3.09	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.98	0.971	2.3	1.98	1.25	1.12	0.327	0.356	17.7	7.47	0.973	3.78	22.6	5.23	6.76	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C585342	 585-34-2	3-tert-Butylphenol (Phenol, 3-(1,1-dimethylethyl)-)	3-tert-Butylphenol		phenol alkyl	Pharmaceuticals/chemical reagent	125	12	0.096	12	0.096	5	0	0	4.02	4.6	4.4	0.093	3	0.29	-1.2	5.5	0.6	NA	NA	0.042	0	0	0.0602	0	0	0	0	0	0	0	0	0	0	0.0111	0	0	0	0	0	0.104	0	0	0	0	0	0.042	0	0	0.0602	0	4.27e-06	0	0	0	0	0	0	0	0	0.0111	0	0	0	0	0	0.104	0	0	0	0	0	13.3	0	0	0	4.45	21.7378211898315	5.48165290552563	3.149	4	3	-2.998	1	1	-4.523	0	0	-10000	0	0	-10000	6	2	0.0602	0.0182	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	44.2	1e+06	36.7	45.7	38.1	41.5	1e+06	1e+06	12.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	36	5.36	116	53.3	79.5	42	1.04	0.753	62.2	14.9	1.27	4.97	15.6	4	6.99	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	5.15959027309186	-100	5.4356554640254	5.11004275229148	5.38007435442377	5.25316891744004	-100	-100	6.55138567188125	-100	-100	-100	-100	-100	-100
C5850862	 5850-86-2	C.I. Acid orange 8, monosodium salt	C.I. Acid orange 8, monosodium salt		phenyl sulfuric acid dye	Dye	125	8	0.064	8	0.064	5	0	0	4.13	5.3	4.9	0.34	3	0.29	-0.77	7.9	1.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0891	0	0	0	0	0	0	0	0	0	0	5.35e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0891	0	0	0	0	0	0	0	0	0	0	9.9875854904782	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.749	2.07	2.6	0.629	0.0496	0.143	0.32	0.175	23.9	10.5	2.05	3.37	-21	2.95	27.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C586629	 586-62-9	Cyclohexene, 1-methyl-4-(1-methylethylidene)-	Terpinolene		alkene cyclo	flavor and fragrance agent	125	9	0.072	9	0.072	5	1	0.2	4.08	5.1	4.3	0.35	3	0.29	0.67	7.1	1	4.3	4.3	0	0	0	0	0	0.0397	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0442	0	0	0	0	0	0	0	0	0	0	0.00299	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0172	1.5e-07	0	0	0	0	0	0	0	0	0	4.71606066289782	5.14865071463448	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0397	0.0397	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	35.5	54.4	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.64	2.01	17.1	6.68	5.3	7.26	1.26	0.585	33.7	47.7	7.8	32.9	2.93	3.1	8.18	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.58127306560499	4.71602836366398	-100	-100	-100	-100	-100
C587655	 587-65-5	2-Chloroacetanilide (2-Chloro-N-phenylacetamide)	2-Chloro-N-phenylacetamide		phenyl amide chloro	EPA inert (pesticides)	125	23	0.18	0	0	5	2	0.4	4.01	5.4	4.6	0.34	4.8	0.29	0.26	1.8	1.4	4.5	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.24912183870517e-05	-1.71459954422675	2.013	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	64.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.22	0.392	0.749	1.6	1.71	4.03	0.799	37.1	0.941	12.9	1.73	1	21.4	30.6	3.86	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	1.56	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.71459954422675	-100	-100	-100	-100	-100	-100	-100
C587859	 587-85-9	Diphenylmercury(II)	Diphenylmercury(II)		organometallic	few uses/ catalyst (pharm)	125	13	0.1	13	0.1	5	1	0.2	4.35	6.5	4.6	0.12	3	0.29	2.1	12	2.2	4.6	4.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.46243455612887	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.022	0.0974	2.29	0.443	2.18	1.59	0.759	0.667	10.6	6.82	2.69	18.6	24	22.1	3.36	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C5870939	 5870-93-9	Heptyl butanoate	Heptyl butanoate		carboxylate	flavor and fragrance agent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.00657402423204	NA	3.464	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.32	0.367	3.13	2.69	2.83	0.663	0.121	0.17	2.11	0.91	1.1	20.3	14.3	4.21	2.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C58846778	 58846-77-8	Decyl beta-D-glucopyranoside	Decyl beta-D-glucopyranoside		sugar alcohol	Natural product	125	4	0.032	4	0.032	5	1	0.2	4.1	5.2	4.4	0.32	3	0.29	0.72	7.6	1.1	4.1	4.1	0	0	0	0	0	0	0	0.357	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.242	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	44	0	4.55733405777934	7.6595617986729	0.844	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.357	0.357	0	0	0	0	0	1	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.93	1e+06	1e+06	NA	NA	NA	0.309	1.07	15.5	0.244	1.14	1.09	1.06	0.662	11.5	3.48	2.33	3.95	89	13.6	13.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.6595617986729	-100	-100
C589684	 589-68-4	Tetradecanoic acid, 2,3-dihydroxypropyl ester	Tetradecanoic acid, 2,3-dihydroxypropyl ester		alcohol-2 carboxylate	Cosmetic agent (emulsifier)	125	7	0.056	7	0.056	5	1	0.2	4	4.5	4.2	0.29	3	0.29	0.096	5.2	0.53	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0.00717	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.49e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.08631697699334	5.29673105219772	3.677	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	40.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	35.7	17	3.09	5.76	3.34	4.29	5.62	0.966	1.83	6.45	2.93	6.71	3.98	15.8	5.21	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	5.29673105219772	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C59303	 59-30-3	Folic acid (L-Glutamic acid, N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-)	Folic acid		folic acid-like	Vitamin	633	7	0.011	7	0.011	23	0	0	4.47	5.1	4.8	0.19	3	0.29	0.21	7.2	0.63	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.269	0	0	0	0	0	0	0	0	3.76e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.269	0	0	0	0	0	0	0	0.260212816952561	7.66096211834424	-0.358	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.9	1e+06	1e+06	1e+06	NA	NA	NA	4.12	0.0973	5.61	1.42	0.867	1.02	2.05	0.146	7.99	7.4	3	56	10.6	4.6	11	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.66096211834424	-100	-100	-100
C59405	 59-40-5	Sulfaquinoxaline	Sulfaquinoxaline	ALS	aniline sulfate	Anti-microbial	125	3	0.024	3	0.024	5	0	0	4.29	4.5	4.4	0.093	3	0.29	0.41	5.1	0.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0137857017540015	NA	0.801	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.84	0.943	3.89	1.72	8.22	0.309	1.26	0.0495	6.88	2.45	2.06	18.9	4.64	8.69	5.25	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C59507	 59-50-7	4-Chloro-3-methylphenol (4-Chloro-m-cresol)	4-Chloro-3-methylphenol		phenol halide	Biocide/Fungicide/Disinfectant	632	20	0.032	20	0.032	23	0	0	4.18	5.8	4.6	0.34	3	0.29	1.3	9.7	1.6	NA	NA	0.0837	0	0	0.0124	0	0.00765	0	0	0	0	0	0	0	0	0	0.00502	0.0504	0.00571	0	0	0.00682	0	0	0.0191	0	0	0.0837	0	0	0.0124	0	0.00765	5.2e-06	0	0	0	0	0	0	0	0	0.00502	0.0504	0.00571	0	0	0.00682	0	0	0.0191	0	0	26.2	0	0	0	8.72	18.4751765769373	5.47550000577937	2.16	4	3	-3.284	1	1	-3.222	0	0	-10000	0	0	-10000	8	3	0.0837	0	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	40.7	41.1	32.3	41.1	1e+06	1e+06	40.3	47.9	47.3	29.2	1e+06	1e+06	1e+06	NA	NA	NA	18.3	12.5	97.5	99.9	83.5	104	0.188	0.207	70.8	46.3	23.9	37.6	29	4.77	6.47	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	77.8	93.4	100	38.3	46	-100	-100	-100	-100	-100	5.28206785898085	5.26754807337402	5.62525765337885	5.26754807337402	-100	-100	5.07631744875725	5.34474748544917	5.61220582585381	6.32830762706702	-100	-100	-100
C59676	 59-67-6	Niacin (3-Pyridinecarboxylic acid) (Nicotinic acid) (NA)	Nicotinic acid		pyridine carboxylic acid	Vitamin	582	2	0.0034	2	0.0034	19	0	0	5.21	5.4	5.3	0.11	3	0.29	1.8e-14	8.1	0.15	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.87841364575511	NA	0.663	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.44	0.722	1.12	2.22	3.08	1.11	0.289	0.176	3.22	0.73	4.51	5.8	16.3	6.65	12.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C59870	 59-87-0	Nitrofurazone (5-Nitro-2-furaldehyde semicarbazone)	Nitrofurazone		furan nitro amine nitrate	Bactericide	632	16	0.025	1	0.0016	23	4	0.17	3.73	6.3	4.3	0.41	4.5	0.29	1.5	5.9	2.5	4.1	4.8	0	0	0	0	0	0	0	0.38	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.227	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18.1	0	0.352410035186537	2.87562030473197	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.38	0.38	0	0	0	0	0	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.539	1e+06	69.4	NA	NA	NA	2.42	0.0804	2.33	0.34	0.487	0.498	3.8	0.326	6.33	15.1	1.72	10.2	62.1	6.43	57	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	20.6	25	38.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.96401197534688	-100	-0.21277136588295
C5902512	 5902-51-2	Terbacil	Terbacil		uracil	Herbicide	736	20	0.027	0	0	24	2	0.083	4.12	5.6	4.8	0.57	4.9	0.29	0.14	2.5	1.5	4.7	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0367019416344813	NA	1.773	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.14	0.654	9.08	1.27	2.68	1.18	0.0706	0.0905	6.34	16.7	2.49	5.62	8.24	8.34	11.4	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C5915413	 5915-41-3	Terbuthylazine (1,3,5-Triazine-2,4-diamine, 6-chloro-N-(1,1-dimethylethyl)-N'-ethyl-)	Terbuthylazine		triazine chloro	Herbicide	632	18	0.028	0	0	23	3	0.13	4.16	5.7	5	0.4	4.8	0.29	-0.22	3	1.5	4.7	4.9	0.0311	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0691	0	0	0.00277	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.271	0	0	0	0	0	0	0	8.6399888600889e-10	1.51676196972061	2.569	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.0311	0	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	14.9	9.09	45.2	2	1e+06	1e+06	1e+06	NA	NA	NA	0.805	1.65	17.5	2.68	4.97	4.62	0.609	0.461	28.4	40	59.4	104	47	4.28	7.16	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.05777849129668	1.53311080712848	-0.57643142971489	4.05259001017219	-100	-100	-100
C59227893	 59227-89-3	Laurocapram	Laurocapram		amide	Excipient (cosmetics)	125	12	0.096	2	0.016	5	2	0.4	4.18	5.7	4.9	0.32	4.6	0.29	0.5	3.8	1.5	4.2	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.154	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00368	0	0	15.1	0	0	7.54	0.0106410260121336	0.776117747842745	4.679	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	14.3	66.6	NA	NA	NA	0.956	4.48	0.821	0.594	1.68	0.428	0.96	2.66	8.58	5.95	1.25	2.18	11.2	35.1	54.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.91813338144972	-0.36589788576423
C594207	 594-20-7	2,2-Dichloropropane	2,2-Dichloropropane		alkane halide	Chemical reagent	125	2	0.016	2	0.016	5	0	0	4.01	4.4	4.2	0.27	3	0.29	0	4.7	0.36	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.5e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.31e-06	0	0	0	0	0	0	0	0	0	0	0.0935876881166923	4.49020364305772	2.41	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	85.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.793	0.985	3.83	3.45	5.23	2.58	0.295	0.166	31.1	14.8	2.84	13.5	17.9	7.08	5.15	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.49020364305772	-100	-100	-100	-100	-100	-100
C59669260	 59669-26-0	Thiodicarb	Thiodicarb	ACHE	carbamate sulfide	Insecticide	736	86	0.12	8	0.011	24	17	0.71	4.11	6.2	4.7	0.15	4.8	0.29	1.5	4.7	2.1	4.1	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	-1.6412954790736	2.268	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.888	0.163	1.22	1.55	3.21	0.207	16.8	32.8	4.49	7.56	2.03	4.92	22.5	12.4	10.8	NA	NA	NA	100	100	100	100	100	100	100	100	7.85	7.85	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.6412954790736	-100	-100	-100	-100	-100	-100	-100
C59756604	 59756-60-4	Fluridone	Fluridone		Pharma Class 3.110	Herbicide	632	11	0.017	11	0.017	23	1	0.043	4.1	5.4	5	0.39	3	0.29	-0.89	8.1	1.3	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.63685065116437	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.851	0.442	1.02	0.626	1.33	2.45	0.718	0.886	7.14	0.456	2.31	4.65	1.22	4.95	17.9	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C598550	 598-55-0	Methyl carbamate	Methyl carbamate		carbamate	Chemical reactant	125	1	0.008	1	0.008	5	0	0	4.13	4.1	4.1	0	3	0.29	NA	3.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.79288244749021e-11	NA	-0.589	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.2	0.349	7.91	2.54	0.672	1.3	0.935	0.311	4.61	1.91	1.71	2.14	10.3	4.38	15.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C599644	 599-64-4	4-Cumylphenol (Phenol, 4-(1-methyl-1-phenylethyl)-	4-Cumylphenol		phenol-phenyl [C]	Industrial intermediate	633	129	0.2	14	0.022	23	19	0.83	3.87	6.4	4.6	0.16	4.5	0.29	1.6	6.3	2.5	3.9	4.7	0.54	0	0.000282	0	0	0.0603	0	0.00111	0	0	0.00226	0	0	0	0.00204	0	0.00173	0.00116	0.000323	0	0.022	0	0	0.00691	0	0	0.322	0	0.000282	0	0	0.0603	0	0.00111	0	8.63e-05	0.00226	3.33e-06	0	0	0.00204	0	0.00173	0.00116	0.000323	0	0.022	0	0	0.00691	0	0	35.9	0	0	60.2	32	22.5078522283233	4.15590446310547	3.948	3	3	-0.97	0	0	-10000	0	0	-10000	0	0	-10000	17	7	0.54	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	4.59	0.646	7.48	8.31	9.62	3.33	8.23	2.39	2.34	0.768	0.819	0.297	0.357	6.65	0.469	1.26	33.9	1e+06	69.3	75.8	80.4	161	181	213	279	96	101	102	95.5	81.7	73.3	54.5	70.9	122	52.2	35.7	50	50	50	100	100	100	100	100	100	30	100	200	200	34.1	40.9	6.25	76.1	92	2.20124958370592	5.11237748112704	1.47622336428209	2.45513340692991	2.23780544125229	3.81281440502648	2.46949517546324	4.30523697804343	4.33662580568128	5.99068350553929	5.89522978215534	7.06231244179298	6.98531404850452	3.33922620912091	7.27613912117457	4.77345569702242	0.921053425971205	-100
C599791	 599-79-1	Sulfasalazine (Salicylazosulfapyridine) (Sulfasalazine, N-)	Sulfasalazine	Bacterial target	phenol benzoic acid sulfate	Pharmaceutical	633	9	0.014	9	0.014	23	1	0.043	3.78	6.2	5.1	0.8	3	0.29	0.0014	11	2.4	4.6	4.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.54557480009497	NA	1.786	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.83	0.556	5.71	0.531	0.612	0.201	1.05	0.189	8.87	1.14	0.794	12.2	14.2	5.1	6.65	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C60093	 60-09-3	4-Aminoazobenzene	4-Aminoazobenzene		aniline-phenyl [NN]	Dye/chemical reagent (dyes)/Insecticice	632	57	0.09	0	0	23	4	0.17	3.83	5.7	4.6	0.66	4.9	0.29	0.27	3	1.9	4.7	4.9	0.133	0.000432	0	0.0234	0	0.00142	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.103	0	0	0.000305	0	0	0	0	0	6.67e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.119	0	0	25.1	0	0	0	8.37	0.439344528547117	-0.159702564385088	2.296	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	4	0.133	0	0	1	0	1	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	27.4	38.2	33.7	35.5	1e+06	1e+06	26.3	24.7	1e+06	4.12	1e+06	40	1e+06	NA	NA	NA	7.8	19.5	53	126	66.1	92.7	0.0941	0.294	64.1	55.6	2.37	61.8	3.07	50.3	0.28	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-0.517785400333732	-1.01111889295525	-0.825038032997832	-0.902290870837562	-100	-100	-0.20089149282352	-0.14266300053485	-100	2.84839219585628	-100	-0.52622502045424	-100
C60128	 60-12-8	2-Phenylethanol	Benzeneethanol		phenyl alcohol	flavor and fragrance agent/natural product/preservative	125	2	0.016	2	0.016	5	0	0	4.42	4.8	4.6	0.32	3	0.29	0	6.3	0.43	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.224	0	0	0	0	0	0	0	0	0	0	0	3.91e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0.224	0	0	0	0	0	0	0	0	0	0	0	0	0	14.7010271138887	6.84536922949563	1.732	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	14.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.27	1.37	2.59	0.827	2.5	43.3	0.41	0.285	8.33	2.47	1.09	4.18	8.99	2.21	4.28	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	6.84536922949563	-100	-100	-100	-100	-100	-100	-100	-100	-100
C60333	 60-33-3	Linoleic acid (LA) (9,12-Octadecadienoic acid (9Z,12Z)-)	Linoleic acid		carboxylic acid ene	Industrial chemical/Natural product/adjuvant for flavorings	125	21	0.17	4	0.032	5	2	0.4	3.86	5.3	4.5	0.57	4.3	0.29	0.34	3.7	1.5	4.2	4.4	0	0.000355	0.0705	0	0	0	0	0	0	0	0.0206	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00216	0	0	0	0	0	0	0	0.00227	8.64e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.10109896305454	0.983904673738762	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0705	0.0705	1	0	0	0	0	0	1	11 BAI low Z	1	0	1e+06	18.8	26.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	42.3	1e+06	NA	64.9	55.1	0.636	1.14	3.08	3.75	2.11	3.04	0.419	0.0751	12.5	9.17	2.89	8.12	16.6	39	7.54	NA	50	50	100	100	100	100	100	100	100	100	200	22.2	38.3	46	25	75.6	46	-100	0.988558252225158	0.490147946302428	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.4730078226887	-100
C60355	 60-35-5	Acetamide	Acetamide		amide	Solvent/plasticizer	582	4	0.0069	4	0.0069	19	0	0	4.4	7.2	6.1	0.93	3	0.29	-0.43	14	2.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.26197472192661e-12	NA	-1.289	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.32	0.695	0.809	3.4	1.14	4	0.285	0.199	1.52	2.63	0.98	3.7	8.91	5.12	9.13	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	172	207	100	172	207	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C60515	 60-51-5	Dimethoate	Dimethoate	ACHE	thiophosphate amide	Insecticide	736	8	0.011	8	0.011	24	0	0	4.82	5.8	5.5	0.16	3	0.29	-1	9.7	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.42336250626418e-15	NA	1.158	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.2	0.334	2.22	1.87	0.733	2.19	0.868	0.174	8.74	7.96	2.72	16	28.9	9.08	8.62	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	91.9	100	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C60548	 60-54-8	Tetracycline	Tetracycline	Bacterial target	tetracycline-like	Pharmaceutical	633	18	0.028	18	0.028	23	1	0.043	4.24	7	4.8	0.29	3	0.29	1.9	14	2.8	4.7	4.7	0	0	0	0	0	0.137	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0108	0	0	0	0	0	0	0	0	0	0.137	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.29e-06	0.0108	0	0	0	0	0	0	0	0	0	12.0693586828718	5.8309243969019	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.137	0.137	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	43.8	25.4	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.137	0.309	4.92	2.03	1.4	2.41	0.174	0.115	65.9	40.2	0.729	4.84	7.34	2.31	5.79	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.26078808488815	6.40106070891566	-100	-100	-100	-100	-100
C60560	 60-56-0	Methimazole	Methimazole	TPO	thiourea	Pharmaceutical	632	6	0.0095	6	0.0095	23	1	0.043	4.24	5.8	4.6	0.54	3	0.29	0.59	9.7	1.6	4.4	4.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.07575616285538e-08	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.01	0.432	2.26	0.682	1.32	2.27	0.383	0.294	9.69	8.52	2.3	11.3	2.04	4.04	4.62	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	200	17.1	20.6	100	17.1	20.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C60571	 60-57-1	Dieldrin	Dieldrin	Ion channel	polychloro-bicycle epoxide	Insecticide	632	41	0.065	3	0.0047	23	9	0.39	3.88	6	4.7	0.43	4.8	0.29	0.56	4.3	2.1	4.1	5.3	0.00795	0	0	0	0	0.0992	0	0	0	0	0	0	0	0	0	0	0.0193	0	0	0	0.0165	0.000396	0	0	0	0	0	0	0	0	0	0.0143	0	0	0	0	0	0	0	0	0	0	0.012	0	0	0	0.0138	0.000396	0	0	0	0	0	0	0	0	0	15.3565287857759	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0992	0.09125	0	1	0	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	17.6	1e+06	1e+06	1e+06	9.76	7.78	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.02	0.0165	11.5	3.62	25.6	2.6	22.9	1.15	52.2	29.5	9.49	22.9	27.7	12.5	30.2	NA	NA	NA	100	100	100	100	100	100	30	100	66.7	200	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	0.515679516280711	-100	-100	-100	0.480751466802459	-100	-100	-100	-100	-100	-100
C60168889	 60168-88-9	Fenarimol	Fenarimol		phenyl-phenyl [C] halide alcohol diazine	Fungicide	737	78	0.11	10	0.014	24	12	0.5	3.8	7.7	4.9	0.54	4.7	0.29	1.4	10	3.9	3.7	5.4	0.179	0	0	0	0	0.00871	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0525	0	0	0.0309	0	0	0.0162	0	0	0	0	0.0758	2.69e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0525	0	0	0.0309	0	0	31.4	0	0	0	10.5	4.70892341318329	1.68344707537615	3.997	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	10	5	0.179	0	0	1	1	1	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	11.1	12.7	10.4	12.3	1e+06	15.3	3.84	4.3	14.7	4.49	1e+06	42.9	1e+06	NA	NA	NA	17.2	12.1	44.1	55.8	55.5	49.4	17.9	38.1	88.2	43.2	17.1	44.7	36.8	64.9	20.1	NA	NA	NA	100	100	30	100	100	100	100	30	33	100	77.8	41.1	100	76.7	92	-100	-100	-100	-100	-100	1.44337824442114	1.24346175214033	1.54008641337585	1.29097416663889	-100	0.966947011999824	2.40627900988313	3.03387658091579	1.57959275419395	3.34036360841749	-100	-0.01048878822494	-100
C602017	 602-01-7	Benzene, 1-methyl-2,3-dinitro-	2,3-Dinitrotoluene		phenyl nitro di	Munitions	633	33	0.052	3	0.0047	23	5	0.22	4.04	6.5	4.7	0.64	4.6	0.29	0.9	6.5	2.4	3.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.112	0	0	0	0	0	0	0	0	0	1.99e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00155	0	0	0	0	0	0	0	0	0	0.690996973937945	0.57408729758089	1.182	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	75.8	16.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.59	1.04	4.25	3.57	6.12	2.73	1.03	0.155	20.7	62.4	2.85	5.64	49.9	5.22	11.7	NA	NA	NA	100	100	100	100	100	100	100	100	143	47.7	76.7	92	71.5	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.22022198152923	1.36839657669101	-100	-100	-100	-100	-100
C60207901	 60207-90-1	Propiconazole (ppz)	Propiconazole	Sterol synthesis	conazole (triazoles)	Fungicide	737	56	0.076	15	0.02	24	5	0.21	3.73	7.6	4.9	0.7	4.6	0.29	1.2	10	3.8	3.8	5.4	0	0	0	0	0	0.113	0	0	0.000314	0	0	0	0	0	0	0	0	0	0	0	0	0.0644	0	0	0	0.00552	0	0	0	0	0	7.26e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.123	0	0	0	0	0	7.84	0	0	3.92	3.02871556705231	-5	3.946	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.113	0.113	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.4	1.38	1e+06	1e+06	1e+06	1e+06	39.3	NA	NA	NA	1.65	0.00509	9.23	0.193	3.03	0.437	5.45	5.29	30.8	26.7	1.75	2.98	12.7	26.1	51.8	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	93.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.743430676038306	-100	-100	-100	-100	-100	0.425151442661194
C603350	 603-35-0	Triphenyl phosphine	Triphenylphosphine		triphenyl [P]	Chemical intermediate	125	14	0.11	14	0.11	5	1	0.2	4.13	5.1	4.5	0.21	3	0.29	0.7	7.2	0.97	4.1	4.1	0.116	0.00279	0	0	0	0.00964	0	0	0	0	0	0	0	0	0.021	0	0.0101	0	0.0129	0	0.018	0	0	0	0	0	0.0344	0.00219	0	0	0	0.027	0	0	0	0	0	0	0	0	0.0064	0	0.0101	0	0.0129	0	0.018	0	0	0	0	0	0	0	0	0	0	6.72403410344005	5.86065267117415	6.697	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	3	0.116	0	0	1	1	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	42.7	1e+06	27.7	44.9	24.2	1e+06	18.1	45.8	12.9	23.5	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	97.4	1.33	173	27.2	73.1	18.9	71.2	38.1	71.6	48.9	2.19	2.44	2.25	7.21	6.07	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	5.21084862936349	-100	5.8533494711908	5.13626217536976	6.05389380854467	-100	6.48509259110314	5.10679764445378	6.66515813677693	6.37381891259061	-100	-100	-100	-100	-100
C604751	 604-75-1	Oxazepam	Oxazepam	GABRAx [ GABRA1 ]	phenyl-phenyl [C] amide halide	Pharmaceutical	125	8	0.064	8	0.064	5	0	0	4.15	5.9	5.3	0.77	3	0.29	-0.26	9.8	1.7	NA	NA	0	0	0	0	0	0.479	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00337	0	0	0	0	0	0	0	0	0	0	0.479	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00337	0	0	0	0	0	0	0	0	0	0	0.324761303236218	10.7745025974183	2.238	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.479	0.479	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.02	1.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.761	2.71	1.22	3	0.416	4.65	0.0496	0.162	91.3	116	1.26	33.4	19.3	14.7	19.5	NA	NA	NA	100	100	100	100	100	100	100	100	2.15	2.15	38.3	0.0736	75.7	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	10.8268001420901	10.7222050527465	-100	-100	-100	-100	-100
C605458	 605-45-8	Diisopropyl phthalate	Diisopropyl phthalate		phthalate	Plastics	125	9	0.072	9	0.072	5	0	0	4.1	5.1	4.6	0.46	3	0.29	-0.32	7.2	1	NA	NA	0.0191	0	0	0	0	0.0621	0	0	0	0	0	0	0	0	0.0207	0	0	0	0	0	0.0795	0	0	0	0	0	0.0191	0	0	0	0	0.0621	0	0	0	0	0	0	0	0	0.0207	0	0	0	0	0	0.0795	0	0	0	0	0	0	0	0	0	0	11.0608201231566	6.21917510554358	3.113	1	0	-5000	1	1	-4.824	0	0	-10000	0	0	-10000	3	2	0.0621	0.043	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	36.3	1e+06	1e+06	1e+06	1e+06	1e+06	11.7	23.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	23.1	3.72	53.5	15.8	22.1	6.21	2.66	4.88	52.5	42.4	2.48	3.92	18.2	2.99	9.04	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.45192561310332	-100	-100	-100	-100	-100	6.67835499028943	6.527244713238	-100	-100	-100	-100	-100
C6055192	 6055-19-2	Cyclophosphamide monohydrate	Cyclophosphamide monohydrate	DNA	phosphamide	Pharmaceutical	632	6	0.0095	6	0.0095	23	0	0	4.45	5.8	5.1	0.67	3	0.29	0.1	9.7	1.4	NA	NA	0.0811	0	0	0	0	0.052	0.000221	0.00456	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0734	0	0.0236	0	0	0.0811	0	0	0	0	0.052	0.000221	0.00456	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0734	0	0.0236	0	0	0	0	0	22.7	0	3.5711196551401e-10	7.16265031098879	0.992	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0811	0	0	0	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.2	3.15	1e+06	15.3	11.3	1e+06	1e+06	NA	NA	NA	9.93	0.453	6.25	0.966	3.04	2.43	14.6	1.76	50.4	85.8	2.4	81.9	88.3	4.37	4.68	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	92	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.99890993423631	8.66153945147652	-100	7.28785160931304	6.70230024892927	-100	-100
C606202	 606-20-2	2,6-Dinitrotoluene (Benzene, 2-methyl-1,3-dinitro-)	2,6-Dinitrotoluene		phenyl nitro di	Chemical reactant (explosives)(polymers)	633	9	0.014	9	0.014	23	0	0	4.26	6	4.9	0.77	3	0.29	0.29	10	1.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.769245441791903	NA	1.093	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.648	0.138	5.21	1.97	2.89	2.75	1.7	0.237	7.08	2.88	2.11	6.84	8.07	3.33	7.42	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C6088513	 6088-51-3	6-hydroxy-2-naphthyl disulfide (DDD) (6,6'-Dithiodi-(2-naphthol))	6-Hydroxy-2-naphthyl disulfide		phenolnaphthalene-phenolnaphthalene [SS] alcohol	No uses known	125	35	0.28	2	0.016	5	2	0.4	3.84	6	4.6	0.54	4.7	0.29	0.33	4.5	2.1	4.4	4.9	0.396	0	0.000814	0	0	0.0326	0	0.0563	0	0	0.000814	0	0	0	0	0	0.000621	0	0	0	0	0.00128	0	0.000819	0	0	0.116	0	0.000814	0	0	0.0326	0	0.0563	0	0	0.000814	0	0	0	0	0	0.000621	0	0	0	0	0.00128	0	0.000819	0	0	40.1	0	0	35.9	25.4	19.0934897718425	2.35955035511235	4.764	1	1	-1.17	0	0	-10000	0	0	-10000	0	0	-10000	15	7	0.396	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	1e+06	3.28	1e+06	11	4.8	4.71	5.21	5.45	4.01	11.7	32.1	1.25	1.9	31.1	9.15	1.04	47.1	1e+06	NA	81.8	NA	73.6	34	91.6	86.5	110	76.3	111	163	47.4	80.7	23.2	179	83.3	81.5	6.45	NA	50	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92.1	25	76.8	92	-100	2.20467404643972	-100	1.54332080031683	2.77449898752458	2.80260019703986	2.65281235463549	2.58595064356005	3.04147322008187	1.45172829170923	-0.046666356632395	5.02099671267983	3.93811050213317	0.553572096870683	2.36995615971189	4.56287638659464	-0.0626487159801501	-100
C609541	 609-54-1	Benzenesulfonic acid, 2,5-dimethyl- (p-Xylene-2-sulfonic acid)	2,5-Dimethylbenzenesulfonic acid		phenyl sulfuric acid	Unknown	125	1	0.008	1	0.008	5	0	0	4.76	4.8	4.8	0	3	0.29	NA	6	0	NA	NA	0	0	0	0	0	0	0	0.0751	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0751	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11	0	8.99602448703142	6.05292309435645	1.502	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0751	0.0751	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	17.5	1e+06	1e+06	NA	NA	NA	1.1	0.856	0.786	3.75	2.37	1.5	0.272	0.351	3	4.07	0.797	19.2	25.4	7.73	3.57	NA	NA	NA	100	100	100	100	100	100	100	100	184	184	70.6	84.8	84.9	70.6	84.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.05292309435645	-100	-100
C61734	 61-73-4	Methylene blue	Methylene blue		phenyl-phenyl [N:S] amine	Dye	125	32	0.26	1	0.008	5	4	0.8	4.26	6	5	0.71	4.9	0.29	0.22	3.5	1.7	4.3	5.3	0	0.11	0	0	0	0	0	0	0	0	0	0	0	0	0	0.099	0	0	0	0	0	0	0	0	0	0.0166	0	0.000333	0	0	0	0	0	0	0	0	0	0	0	0	0	0.072	0	3.22e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00209549892270361	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	9	4	0.11	0.11	0	1	1	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	54.3	1e+06	54.8	3.29	48.5	3.53	29.2	36.2	7.08	1e+06	1e+06	1e+06	1e+06	1e+06	9.38	NA	NA	NA	67.9	3.31	2070	48	438	29	46.9	34.5	22.1	1.97	9.87	21.2	9.84	11.1	73.6	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	9.2	1.56	17.1	46	-100	-100	-100	-1.71443118971192	-100	-1.72803931655836	2.44794941578522	-1.54672604261173	2.34341572325089	-0.793428903612242	-1.11246299427057	-100	-100	-100	-100	-100	-100	1.44575997747895
C61825	 61-82-5	3-Aminotriazole; 3-Amino-1,2,4-triazole; 1H-1,2,4-Triazol-3-amine	Amitrole		triazole amine	Herbicide	129	1	0.0078	1	0.0078	5	0	0	4.68	4.7	4.7	0	3	0.29	NA	5.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.31358047374382e-08	NA	-0.928	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.55	0.296	1.22	0.565	0.53	0.664	0.385	0.703	2.27	3.61	2.82	30.3	4.88	3.36	2.99	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C611201	 611-20-1	Benzonitrile, 2-hydroxy-	Benzonitrile, 2-hydroxy-		phenol nitrile	Chemical intermediate (Pharma) (pesticide)	125	4	0.032	4	0.032	5	0	0	4.35	4.6	4.5	0.14	3	0.29	0.13	5.5	0.26	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.6672126934407	NA	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.588	0.295	1.22	1.96	14.7	0.391	2.63	0.223	8.8	6.36	1.17	9.71	10.9	1.76	8.77	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C611701	 611-70-1	Isopropyl phenyl ketone	Isopropyl phenyl ketone		phenyl ketone	Chemical intermediate (Fine chemicals)	125	2	0.016	2	0.016	5	0	0	5.73	5.9	5.8	0.096	3	0.29	-2.1e-14	9.8	0.13	NA	NA	0	0	0	0	0	0.329	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.137	0	0	0	0	2.98e-05	0	0	0	0	0.329	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.137	0	0	0	0	0	0	0	0	0	14.4579145111237	10.5944259851982	2.756	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.329	0.329	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.744	0.52	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.692	4.87	0.928	1.8	1.89	0.961	0.9	0.317	50.7	101	1.64	2.61	21.3	3.28	5.26	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	22.2	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	10.8160027399914	10.3728492304051	-100	-100	-100	-100	-100
C612828	 612-82-8	3,3'-Dimethylbenzidine dihydrochloride	3,3'-Dimethylbenzidine dihydrochloride		aniline-aniline	Chemical reactant (dyes)	125	20	0.16	20	0.16	5	0	0	4.11	7.4	5.3	0.99	3	0.29	0.76	15	3.3	NA	NA	0.122	0	0.0327	0	0	0	0	0	0	0.0259	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.122	0	0.0327	0	0	0	0	0	0	0.0259	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	73.2	32	35.1	2.34943834843959	8.26177815100233	2.102	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	4	0.122	0	1	0	0	1	1	1	0	23 ER Agonist	0	0	0.0407	1.85	0.923	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.4	14.2	37.6	1e+06	32	1e+06	1e+06	97.1	100	99	2.11	1.24	8.3	6.89	4.43	5.31	4.13	0.666	84.3	56.2	39.4	3.21	72.3	3.25	39.3	50	50	50	100	100	100	100	100	100	100	100	200	200	77.4	92	100	76.7	92	14.4024381264825	8.73600793011235	9.76829285687344	-100	-100	-100	-100	-100	-100	-100	-100	6.86152795693468	6.9543479449381	5.95293911570754	-100	5.15689312596771	-100	-100
C614459	 614-45-9	tert-Butyl perbenzoate (Benzenecarboperoxoic acid, 1,1-dimethylethyl ester)	tert-Butyl perbenzoate		phenyl carboxylate	Chemical intermediate/curing agent	632	27	0.043	1	0.0016	23	6	0.26	3.94	5.9	4.5	0.29	4.9	0.29	1.8	3.5	2	4.4	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14.2404506843736	NA	2.562	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.59	0.0364	8.98	0.319	2.8	0.532	1.3	0.201	11.3	4.36	1.64	1.32	25.5	2.56	5.07	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C6149037	 6149-03-7	Sodium 4-octylbenzenesulfonate	Sodium 4-octylbenzenesulfonate		phenyl sulfuric acid	Surfactant	125	12	0.096	12	0.096	5	1	0.2	3.83	5.4	4.5	0.55	3	0.29	0.37	8.1	1.5	4.1	4.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.229	0	0	0	0	0	0	0	0	0	3.01e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.123	0	NA	NA	NA	NA	NA	9.84532116096619	-5	3.513	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.9	1e+06	1e+06	1e+06	25.5	1e+06	NA	NA	NA	3.34	0.638	1.63	0.395	1.56	0.597	0.151	0.381	10.7	22	3.64	12.4	-18.4	70.2	19	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.1	91.4	100	76.1	91.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.52946137357028	-100
C6152336	 6152-33-6	2-Phenylphenol sodium salt tetrahydrate	Sodium 2-phenylphenate tetrahydrate		phenol-phenylphenol-2	post-harvest pesticide	125	18	0.14	18	0.14	5	1	0.2	3.85	5.2	4.4	0.39	3	0.29	0.54	7.5	1.3	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0103	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18.315658012721	6.2796907308736	3.204	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.77	0.371	18.9	6.09	7.91	5.7	0.118	0.185	50	17.2	1.9	5.29	5.59	5.05	4.08	NA	NA	NA	100	100	100	100	100	100	100	100	68	204	38.3	46	102	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.2796907308736	-100	-100	-100	-100	-100	-100
C6153646	 6153-64-6	Oxytetracycline dihydrate	Oxytetracycline dihydrate	Bacterial target	tetracycline-like	Pharmaceutical	737	60	0.081	10	0.014	24	2	0.083	4.27	6.1	4.9	0.35	4.6	0.29	0.81	5.1	1.9	4.5	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.2203613237798	NA	-0.075	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.94	0.559	23.6	3.08	4.69	1.09	0.0929	0.114	2.36	8.62	1.75	13.7	12.9	14.4	6.76	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C616455	 616-45-5	2-Pyrrolidinone	2-Pyrrolidinone		pyrrolidone	Chemical intermediate/industrial colvent	125	1	0.008	1	0.008	5	0	0	4.63	4.6	4.6	0	3	0.29	NA	5.6	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.203	0	0	0	0	0	0	0	0	6.7e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.203	0	0	0	0	0	0	0	9.69708781443825e-09	6.63814180041557	-0.661	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	23.7	1e+06	1e+06	1e+06	NA	NA	NA	2.91	1.4	1.67	0.0663	1.01	1.86	0.453	0.275	4.22	1.47	7.83	60.8	15.3	2.32	6.73	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.63814180041557	-100	-100	-100
C61791126	 61791-12-6	Cremophor(R) EL	Cremophor(R) EL		oil	Emulsifier/lubricant	125	8	0.064	8	0.064	5	0	0	4.12	5.3	4.4	0.22	3	0.29	1.4	7.7	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.11614618671266	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	61.8	71.8	1e+06	1e+06	25	1e+06	1e+06	NA	NA	NA	0.117	0.839	5.38	6.76	12.3	18.4	0.323	0.377	43.5	26.3	2.81	3.18	14.2	17.1	12.5	NA	NA	NA	50	50	50	50	50	50	50	50	100	100	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.940767777684	4.88428023743014	-100	-100	5.52339054502383	-100	-100
C618451	 618-45-1	3-Isopropylphenol ;(Phenol, 3-(1-methylethyl)-)	3-Isopropylphenol		phenol alkyl	flavor and fragrance agent	125	6	0.048	6	0.048	5	0	0	4.05	4.7	4.4	0.13	3	0.29	-0.23	5.7	0.6	NA	NA	0.00404	0	0	0.0196	0	0	0	0	0	0	0	0	0	0	0.119	0	0	0.0215	0	0	0.000927	0	0	0	0	0	0.00404	0	0	0.0196	0	9.47e-05	0	0	0	0	0	0	0	0	0.119	0	0	0.0215	0	0	0.000927	0	0	0	0	0	0	0	0	0	0	20.8644121574313	-5	3.018	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	2	0.0196	0.01556	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	38.4	1e+06	44	35.3	1e+06	1e+06	61	95.3	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	17.7	1.92	59.9	14.1	35.7	31	0.0724	0.233	58	20	1.27	11.3	0.593	4	2.79	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	80.1	96.1	104	80.1	96.1	-100	-100	-100	-100	-100	5.36843008889185	-100	5.16632332882555	5.49339859601618	-100	-100	4.63018733307189	-100	-100	-100	-100	-100	-100
C6190654	 6190-65-4	Deethylatrazine (Atrazine de ethyl) (2-Amino-4-chloro-6-isopropylamino-s-atrazine)	Deethylatrazine		triazine chloro	Degradation product of Atrazine	127	2	0.016	2	0.016	5	0	0	4.46	4.9	4.7	0.32	3	0.29	0	6.5	0.43	NA	NA	0	0	0	0	0	0	0	0.0189	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0189	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.4	0	1.31822118188635e-11	5.04521370835125	0.797	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0189	0.0189	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	34.5	1e+06	1e+06	NA	NA	NA	2.34	0.626	2.69	2.7	1.37	2.95	0.644	0.301	7.94	1.91	1.09	7.62	33.7	2.29	12.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.6	91.9	100	34.2	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.04521370835125	-100	-100
C62237	 62-23-7	4-Nitrobenzoic acid	4-Nitrobenzoic acid		phenyl carboxylic acid nitrate	Chemical reactant	632	2	0.0032	2	0.0032	23	0	0	5.32	5.4	5.4	0.079	3	0.29	-2.5e-14	8.3	0.11	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.04951520997391	NA	1.826	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.88	0.349	3.58	3.12	2.8	3.61	0.3	0.326	8.13	2.36	1.13	1.17	20.3	3.74	3.98	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C62566	 62-56-6	Thiourea	Thiourea		thiourea	Cleaning agent/antioxidant	125	2	0.016	2	0.016	5	0	0	4.61	5.3	5	0.53	3	0.29	-3.8e-15	7.9	0.71	NA	NA	0	0	0	0	0	0	0	0.168	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.168	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.6	0	4.82163733276644e-17	7.970336441216	-0.957	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.168	0.168	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.81	1e+06	1e+06	NA	NA	NA	0.771	1.52	0.826	2.04	2.24	0.874	0.523	0.343	4.37	5.38	0.501	4.24	32.5	2.73	14.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.970336441216	-100	-100
C62737	 62-73-7	Dichlorvos (Phosphoric acid, 2,2-dichloroethenyl dimethyl ester) (DDVP) (Vapona)	Dichlorvos	ACHE	phosphate alkyl halide	Insecticide	736	32	0.043	2	0.0027	24	6	0.25	3.8	5.8	4.7	0.35	4.7	0.29	0.26	3.7	2	4	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000197086715987588	NA	1.159	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.32	0.381	3.1	1.01	0.941	1.93	1.41	0.2	5.19	17.3	10.8	4.69	16.2	31.1	3.32	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C62748	 62-74-8	Sodium fluoroacetate	Sodium fluoroacetate		carboxylic acid halide	Poison (coyotes and rodents)	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000182137426553556	NA	0.01	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.14	0.607	4.86	5.42	1.11	1.49	0.338	0.161	0.734	1.59	0.953	2.1	19.2	3.09	16.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C62759	 62-75-9	N-Nitrosodimethylamine (DMN) (Dimethylnitrosamine)	N-Nitrosodimethylamine		nitrosoamine	Chemical intermediate/industrial by-product	582	1	0.0017	1	0.0017	19	0	0	4.98	5	5	0	3	0.29	NA	6.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	-1.186	0	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.1	1.25	4.12	1.36	0.464	0.756	0.186	0.0583	1.77	0.781	1.14	5.97	10.3	8.3	10.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C620177	 620-17-7	3-Ethylphenol (m-ethylphenol)	3-Ethylphenol		phenol alkyl	Chemical reactant/flavoring agent	125	5	0.04	5	0.04	5	0	0	3.82	6.9	4.4	0.3	3	0.29	1.2	13	3.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19.9174957708067	9.11945717423482	2.095	3	2	-3.854	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	144	1e+06	0.126	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.59	1.06	10.6	7.64	9.6	6.12	0.0686	0.0729	30.2	8.29	22.2	31.2	7.36	3.44	5.07	NA	NA	NA	100	100	100	100	100	100	100	100	205	205	78.6	94.3	102	78.6	94.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	3.82580911206535	-100	14.4131052364043	-100	-100	-100	-100
C621647	 621-64-7	N-Nitrosodipropylamine	N-Nitrosodipropylamine		nitrosoamine	research use only/by-product of several reactions	632	6	0.0095	6	0.0095	23	0	0	4.23	5.8	5.1	1.1	3	0.29	-0.07	9.7	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.162	0	0	0	0	0	0	0	0	0	6.17e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.162	0	0	0	0	0	0	0	0	0	1.71147922686507e-10	5.27102699612338	0.71	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.249	0.394	0.558	2.05	0.865	0.0233	1.48	0.519	5.26	54.8	1.16	3.3	19.5	4.58	2.54	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.27102699612338	-100	-100	-100	-100	-100
C622979	 622-97-9	Benzene, 1-ethenyl-4-methyl-; p-Methylstyrene	4-Methylstyrene		phenyl alkyl	Chemical reactant (polymers)	127	4	0.031	4	0.031	5	0	0	4.5	6.1	5.6	0.76	3	0.29	-0.25	11	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0912	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0912	0	0	0	0	0	0	0	0	0	0	10.9095242073565	-5	3.23	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.73	0.439	2.98	0.913	0.176	1.74	0.362	0.176	20.4	6.99	0.294	11.9	15	12.3	14.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C625558	 625-55-8	Formic acid, 1-methylethyl ester	Isopropyl formate		formate	Fumigant/chemical reactant/flavor and fragrance agent	125	3	0.024	3	0.024	5	1	0.2	4.15	4.6	4.6	0.077	3	0.29	-0.68	5.6	0.48	4.2	4.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0518535217163722	NA	0.701	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.95	1.77	2.11	0.899	5.81	0.96	1.38	0.244	4.63	0.667	1.03	18.1	10	10	8.78	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C6259763	 6259-76-3	Hexyl salicylate (n-Hexylsalicylic acid)	Hexyl salicylate		salicylate	flavor and fragrance agent	125	6	0.048	6	0.048	5	0	0	4.04	4.8	4.3	0.12	3	0.29	0.53	6.1	0.73	NA	NA	0.0198	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0869	0	0.00802	0	0	0.0198	0	0	0	0	1.29e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0869	0	0.00802	0	0	0	0	0	9.41	0	12.4173457827971	5.44919123321635	3.481	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	4	0.0198	0	0	1	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	42.8	1e+06	1e+06	1e+06	1e+06	1e+06	75.9	32.1	1e+06	37.1	16.9	1e+06	1e+06	NA	NA	NA	5.91	0.335	41	1.56	2.22	0.773	0.142	0.348	41.1	72.9	1.32	38.3	35.8	1.51	9.34	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	5.20737579445911	-100	-100	-100	-100	-100	4.58905904525581	5.37198928177422	-100	5.97281406104734	6.10471798354525	-100	-100
C626437	 626-43-7	3,5-Dichloroaniline	3,5-Dichloroaniline		aniline chloride	Chemical reactant	125	1	0.008	1	0.008	5	0	0	4.31	4.3	4.3	0	3	0.29	NA	4.5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00984	0	0	0	0	0	0	0	0	1.08e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00984	0	0	0	0	0	0	0	0.212485101142512	5.55373590966922	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	49.2	1e+06	1e+06	1e+06	NA	NA	NA	0.516	1.65	5.27	5.21	3.47	9.25	0.615	0.166	7.4	1.56	7.89	52.8	11.6	4.42	5.27	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.55373590966922	-100	-100	-100
C627930	 627-93-0	Dimethyl adipate (1,6-Dimethyl hexanedioate)	Dimethyl adipate		carboxylate di	Plasticizer/solvent	632	2	0.0032	2	0.0032	23	0	0	5.39	5.9	5.6	0.38	3	0.29	5.3e-15	9.9	0.51	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.758440804979383	NA	0.96	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.25	1.6	2.82	1.73	0.342	0.366	0.624	0.205	16.5	0.0724	1.9	9.37	8.62	3.65	12.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C628637	 628-63-7	Acetic acid, pentyl ester; n-Amyl acetate	Pentyl acetate		carboxylate	Solvent/Flavoring agent/insecticide	632	5	0.0079	0	0	23	3	0.13	4.15	5	4.3	0.24	4.7	0.29	1	1	0.86	4.7	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.28064644100873	NA	1.864	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.1	0.327	10.6	3.24	5.3	1.48	0.372	0.132	9.69	3.83	2.08	3.05	10.8	5.87	4.38	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C6285058	 6285-05-8	Ethyl 4-chlorophenyl ketone (4'-Chloropropiophenone)	Ethyl 4-chlorophenyl ketone		phenyl chloro ketone	Pharmaceuticals/chemical synthesis	125	2	0.016	2	0.016	5	0	0	4.17	5.2	4.7	0.77	3	0.29	0	7.5	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.076	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.076	0	0	0	0	NA	NA	NA	NA	NA	12.7609982774012	-5	2.779	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	79.6	63.5	1e+06	1e+06	6.25	1e+06	1e+06	NA	NA	NA	0.599	0.141	0.747	1.45	1.75	0.182	0.673	0.538	19.2	35.7	0.62	0.509	26.2	1.4	5.55	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.02974550294804	-100	-100	7.58153339930671	-100	-100
C629629	 629-62-9	Pentadecane	Pentadecane		alkane	Solvent/chemical intermediate	632	5	0.0079	5	0.0079	23	0	0	4.08	5.8	4.9	0.81	3	0.29	0.39	9.7	1.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00223	0	0	0	0	0	0	0	0	0	4.39e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00223	0	0	0	0	0	0	0	0	0	2.35093697082954	-5	8.031	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	55.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.23	3.64	3.78	0.458	1.96	1.09	1.91	0.64	5.95	27.6	0.383	2.71	10.7	7.6	11.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C629765	 629-76-5	1-Pentadecanol	1-Pentadecanol		alcohol pri	Chemical intermediate/may be naturally-occurring	632	37	0.059	1	0.0016	23	10	0.43	3.79	5.8	4.5	0.086	4.6	0.29	1.6	4.3	2	4.5	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.94440532726627	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.77	0.233	2.08	3.09	0.642	1.73	2.15	0.201	13.7	3.86	1.12	20.4	5.02	14.8	4.56	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C62924703	 62924-70-3	Flumetralin	Flumetralin	Microtuble	aniline alkylate dinitro fluoro	Herbicide (plant growth regulator)	736	44	0.06	3	0.0041	24	11	0.46	3.8	6.2	5.2	0.4	4.9	0.29	-0.35	4.6	2.4	3.8	5.3	0.286	0	0	0	0	0.0253	0	0.00964	0	0	0	0	0.0105	0	0	0	0	0	0.00511	0	0.00271	0	0	0.0203	0.000135	0	0.0291	0	0	0	0	0.0393	2.12e-06	0.0209	0	0	0	0	0.0105	0	0	0	0	0	0.00511	0	0.00271	0	0	0.0203	0.000135	0	0	0	0	31	0	0.0141867969320333	1.96254710670238	4.744	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	9	6	0.286	0	0	1	1	1	1	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	9.39	1e+06	8.37	1e+06	1e+06	1e+06	5.51	3.45	3.28	1.98	1e+06	5.84	3.25	25.8	1e+06	NA	NA	NA	61.6	15.4	43	23.7	19.6	5.33	71.9	32.1	62.9	44.3	4.73	63.6	78	56.4	9.22	NA	NA	NA	100	100	100	100	100	100	100	100	57.8	57.8	76.7	41.1	25	76.7	92	-100	-100	-100	1.10291528050655	-100	1.27363569371468	-100	-100	-100	1.89434616459701	2.58943859014107	2.43950486990199	3.6503562068891	-100	2.36124292739258	2.19588177615949	0.155602451018907	-100
C63058	 63-05-8	4-Androstene-3,17-dione (Androstenedione)	4-Androstene-3,17-dione	AR	steroid A	Pharmaceutical	635	38	0.06	14	0.022	23	3	0.13	4.18	7.8	5.2	0.8	4.6	0.29	0.67	11	3.6	4.4	4.9	0.00203	0	0	0	0	0	0.0856	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.238	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.359	0	0	0	0	0	21.5	0	10.4850918062441	5.33041127440779	3.05	6	5	45	2	0	-10000	0	0	-10000	1	0	-10000	5	3	0.0856	0.08357	0	0	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.091	0.091	37.6	0.23	37.1	1e+06	1e+06	NA	NA	NA	3.58	9.74	1.36	6.57	3.19	4.44	0.329	0.382	94.1	79.9	20.8	58.8	53.3	5.82	1.28	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	75.6	90.7	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.36004249319087	9.36004249319087	0.460283693766138	8.02699957955496	-0.555311887663864	-100	-100
C63252	 63-25-2	Carbaryl (sevin)	Carbaryl	ACHE	naphthalene carbamate	Insecticide	736	39	0.053	3	0.0041	24	9	0.38	3.89	5.8	4.7	0.42	4.7	0.29	0.47	4	1.9	3.8	4.9	0.000457	0	0	0.0123	0	0	0	0	0	0	0	0	0	0	0	0	0.0317	0.013	0	0	0	0	0	0	0	0	0	0	0	1.01e-06	0	0	0	0	0	0	0	0	0	0	0	0	5.47e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.4709498989848	-0.0231277199473785	1.96	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.0123	0.011843	0	1	0	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40.6	15.1	1e+06	1e+06	50.5	54.7	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	17.5	0.278	17.9	13	40.7	33.1	0.221	0.421	72.7	40.6	0.476	2.42	6.01	2.61	2.66	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-0.376500698995364	1.09191340463774	-100	-100	-0.3963220876617	-0.41160149777019	-100	-100	-100	-100	-100
C63423	 63-42-3	Lactose	Lactose		sugar alcohol	Food additive/filler	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.25756838293658	NA	-3.755	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.702	0.866	4.31	7.3	1.28	1.6	0.078	0.543	5.37	5.95	2.11	15.4	18	5.76	7.34	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C630568	 630-56-8	Hydroxyprogesterone caproate (17alpha-Hydroxyprogesterone hexanoate)	Hydroxyprogesterone caproate	PGR	steroid P	Pharmaceutical	125	35	0.28	10	0.08	5	3	0.6	4.3	8.2	5	0.65	4.7	0.29	1.3	12	3.9	4.5	4.8	0.00765	0.0435	0	0	0	0	0	0.452	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0171	0	4.6e-06	0	0	0	0	0	0	0.531	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	34.2	0	7.00349110077384	4.0109616884103	4.532	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.452	0.44435	0	1	0	0	0	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.96	1e+06	4.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0061	17.7	27.9	NA	NA	NA	7.06	4.67	17.5	46.7	21	29.7	0.307	1.72	6.1	5.81	0.997	13.2	67.1	72.7	67.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	20.6	6.25	38.3	46	-100	-100	-100	-100	-100	-100	3.02555757208836	-100	2.83577151546801	-100	-100	-100	-100	-100	-100	12.1574139850704	1.35583349065286	0.680231878771862
C6317186	 6317-18-6	Methylene bis(thiocyanate)	Methylene bis(thiocyanate)		thiocyanate	Microbicide	736	99	0.13	0	0	24	19	0.79	4.24	5.9	5.1	0.32	5.2	0.29	-0.15	2.5	1.7	4.2	5.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.44649119982993e-16	-1.99172531785302	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	57.9	53.8	NA	NA	NA	0.588	0.339	0.802	0.116	0.139	0.612	12.5	0.339	7.53	0.455	7.25	1.87	22.1	103	72.2	NA	NA	NA	100	100	100	100	100	100	100	100	0.18	5.02	76.1	91.3	1.56	78.1	91.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-2.04624406872218	-1.93720656698387
C633965	 633-96-5	C.I. Acid Orange 7	Acid Orange II		phenyl sulfuric acid dye	Dye	125	11	0.088	11	0.088	5	1	0.2	4.4	5	4.7	0.21	3	0.29	0.0054	6.7	0.56	4.5	4.5	0	0	0	0	0	0.116	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0198	0.000534	0	0	0	0	0	0	0	0	0	0.00696	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0201	0	0	0	0	0	0	0	0	0	0	10.0970031641604	-5	2.067	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.116	0.116	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.83	31	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.15	0.969	1.76	1.86	2.49	0.867	0.119	0.125	34.6	24.1	1.59	3.76	7.38	8.03	33.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.81013075201513	-100	-100	-100	-100	-100	-100
C6344678	 6344-67-8	3-Hydroxyfluorene	3-Hydroxyfluorene		PAH-ol	Urinary metabolite of Fluorene	633	61	0.096	3	0.0047	23	10	0.43	3.82	6.2	4.8	0.47	4.6	0.29	0.46	5.6	2.4	3.8	4.8	0.159	0	0	0.00787	0	0.0374	0	0	0	0	0	0	0	0	0.00364	0.000433	0	0	0	0	0	0.0319	0	0.000278	0	0	0.00796	0	0	0.00568	0	0.0501	0	0	0	0	0	0	0	0	0.00364	0.000433	0	0	0	0	0	0.0319	0	0.000278	0	0	29.8	0	0	0	9.94	23.2380418431959	1.24963418235344	2.921	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	10	3	0.159	0	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	33.2	48.2	18.9	31.7	10.5	10.9	1e+06	1e+06	5.73	4.89	49.2	29.3	1e+06	1e+06	1e+06	NA	NA	NA	56.1	111	116	191	96.5	113	11.6	16.8	45.3	59.5	54.4	67.3	10.1	5.12	6.48	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	25	76.7	92	-100	-100	-100	0.185090186982613	-0.368395782223261	1.02151636308191	0.253729664044141	1.89416574992193	1.83865886471011	-100	-100	3.43577891293343	3.15756148076023	0.154370175169129	0.92386620815421	-100	-100	-100
C63449412	 63449-41-2	C8-18-Alkydimethylbenzyl ammonium chlorides	C8-18-Alkydimethylbenzyl ammonium chlorides		quaternary ammonium salt	Microbiocide	125	35	0.28	4	0.032	5	4	0.8	3.79	6.9	4.8	0.78	4.9	0.29	0.65	7	3.1	4.6	5.4	0.123	0.0119	0.048	0	0	0	0	0	0.0317	0	0	0.048	0	0	0	0	0	0	0	0	0	0.00745	0	0	0	0	0.0197	0	0.048	0	0	0.0596	0	0	0	0	0	0.048	0	0	0	0	0	0	0	0	0	0.00745	0	0	0	0	0	57.5	0	19.4	28.7	0.539804064843821	1.68061961268531	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	5	0.123	0	1	0	1	1	0	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	0.33	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.8	21.3	2.7	2.3	1e+06	1e+06	1.06	26.4	44.8	NA	NA	56.5	0.344	0.821	9.98	23.7	5.06	8.13	27.4	60.5	58	94.1	5.72	13.3	34.5	74.4	103	NA	NA	56.4	100	100	100	100	100	100	100	100	75.2	226	86.6	20.8	1.99	86.6	104	-100	-100	4.84813381522269	-100	-100	-100	-100	-100	-100	-0.018403556935668	-0.20376069328338	2.916706182821	2.85723349498944	-100	-100	3.76858040139978	0.03080420967762	-0.75433695240897
C6359826	 6359-82-6	Acid yellow 11	Acid yellow 11		phenyl sulfuric acid dye	Dye	125	10	0.08	10	0.08	5	0	0	3.98	5.7	4.8	0.93	3	0.29	-0.1	9.1	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00158827999345287	NA	2.575	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.85	0.592	0.396	1.54	1.4	0.206	0.136	0.21	15	11.1	3.74	3.02	4.52	5.55	7.41	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C6359906	 6359-90-6	Benzenesulfonic acid, 4-chloro-3-[4,5-dihydro-3-methyl-5-oxo-4-(phenylazo)-1H-pyrazol-1-yl]-, sodium salt	Benzenesulfonic acid, 4-chloro-3-[4,5-dihydro-3-methyl-5-oxo-4-(phenylazo)-1H-pyrazol-1-yl]-, sodium salt		phenyl sulfuric acid dye	Dye	125	3	0.024	3	0.024	5	0	0	4.64	6	4.9	0.39	3	0.29	0.6	10	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000693625953469834	NA	3.112	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.727	0.898	1.18	0.937	2.92	0.8	0.0808	0.212	3.7	1.07	0.953	0.165	11.4	9.23	6.83	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C6359984	 6359-98-4	C.I. Acid yellow 17, disodium salt	Xylene Fast Yellow 2G		phenyl sulfuric acid dye	Dye	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00163901699795557	NA	2.057	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.41	2.82	0.979	1.28	3.43	0.933	0.298	0.122	2.12	5.38	2	8.67	12.4	5.54	12.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C636215	 636-21-5	2-Methylaniline hydrochloride (o-Toluidine hydrochloride)	2-Methylaniline hydrochloride		aniline	Chemical intermediate	125	3	0.024	3	0.024	5	0	0	4.47	7.1	5.4	1.4	3	0.29	0.34	14	2.6	NA	NA	0	0	0	0	0	0	0.154	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.239	0	0	0	1.63e-05	0	0	0	0	0	0.154	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.239	0	0	0	0	0	0	0	0	1.39507751588865	10.5460061910866	1.71	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.154	0.154	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0852	34.1	1e+06	1e+06	1e+06	NA	NA	NA	1.11	0.634	3.88	3.58	0.552	3.03	0.272	0.164	2.12	3.61	41.5	49.4	4.72	8.46	7.91	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	77.9	93.5	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	14.9940144086194	6.09799797355372	-100	-100	-100
C63612500	 63612-50-0	Nilutamide	Nilutamide	AR	phenyl nitro halide amide	Pharmaceutical	582	22	0.038	5	0.0086	19	3	0.16	4.04	8.2	5.1	0.71	5	0.29	1.5	11	4.2	4.8	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.249	0	0	0	0	0	0	0	0	2.18e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00994	10.6	20.9	0	0	10.5	0.0335239009097021	0.539256187976659	2.105	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	15.7	NA	NA	NA	0.769	0.703	1.23	23.7	1.08	2.93	0.241	0.116	13.9	4.44	1.88	5.62	7.09	17.3	78.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.539256187976659
C637070	 637-07-0	Clofibrate (ethyl-p-chlorophenoxyisobutyrate)	Clofibrate	PPARA	phenol ethoxylate carboxylic acid halide	Pharmaceutical	632	3	0.0047	3	0.0047	23	0	0	4.21	7.5	4.4	0.32	3	0.29	0.7	15	3.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.316	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.316	0	0	0	0	0	0	0	0	7.31366756884696	16.4712480906872	2.638	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0315	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.24	2.32	23.7	0.408	6.31	1.86	0.259	0.112	10.6	10.3	16.1	31.2	6.04	4.31	7.99	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	77.7	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	16.4712480906872	-100	-100	-100	-100
C6381777	 6381-77-7	Sodium erythorbate (D-erythro-Hex-2-enonic acid, .gamma.-lactone, monosodium salt)	Sodium erythorbate (1:1)		ascorbate	Food additive (preservative)	632	5	0.0079	5	0.0079	23	1	0.043	4.06	6.5	5.1	1.1	3	0.29	0.5	12	2.4	4.7	4.7	0	0	0	0	0	0.0803	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0943	0	0	0	0	0	0	0	0	0	0.0803	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0943	0	0	0	0	0	0	0	0	0	2.44009714123931	5.15228867514093	-1.845	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0803	0.0803	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47.7	22.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.136	0.459	4.16	1.68	0.851	0.53	1.05	0.228	83.9	82.1	1.25	13.8	49.5	10.1	12.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.64865110829081	5.65592624199105	-100	-100	-100	-100	-100
C64108	 64-10-8	Urea, phenyl-	Urea, phenyl-		phenyl urea	Pesticide breakdown product/Industrial intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00147137982476475	NA	0.643	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.94	0.484	3.01	2.3	0.907	0.0722	0.201	0.148	7.85	3.81	3.61	3.84	23.6	4.18	10.5	NA	NA	NA	100	100	100	100	100	100	100	100	63.7	191	73.2	87.9	91.2	73.2	87.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C64675	 64-67-5	Diethyl sulfate	Diethyl sulfate		sulfate alkyl	Chemical reagent (Dyes)	632	7	0.011	7	0.011	23	0	0	4.19	5.8	5.4	0.73	3	0.29	-0.64	9.7	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000308029382296123	NA	0.246	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.21	0.6	3.92	2.85	0.348	0.628	0.584	0.7	6.93	1.68	1.45	2.31	16.1	4.16	1.44	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C6422862	 6422-86-2	N-(3-Amino-4-methoxyphenyl)acetamide (1,4-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester)	Bis(2-ethylhexyl) terephthalate		phthalate tere	Plasticizer	632	5	0.0079	5	0.0079	23	1	0.043	4.07	4.6	4.5	0.13	3	0.29	-0.47	5.5	0.53	5.4	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.38721994921696	NA	6.547	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.811	0.286	3.5	0.934	1.71	1.18	2.55	0.22	4.21	2.58	1.68	6.13	10.7	19	7.53	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C643798	 643-79-8	1,2-Benzenedicarboxaldehyde (Phthaldialdehyde)	1,2-Benzenedicarboxaldehyde		phenyl aldehyde	Chemical reagent	633	26	0.041	1	0.0016	23	3	0.13	4.24	5.8	4.7	0.26	4.8	0.29	0.84	3.6	1.6	4.5	5	0	0	0	0	0	0	0.0228	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0285	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0222	0	0	0	0	0	0	0	13.0014876118092	0.227293875086224	0.194	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0228	0.0228	0	0	0	0	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	23.7	18.7	1e+06	57.4	1e+06	NA	NA	NA	0.452	0.382	0.174	6.35	0.614	0.338	0.862	13.1	6.26	8.72	32.9	73.1	5.03	63.9	2.96	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	76.7	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.547786127080473	0.899572948254208	-100	-0.76547745007601	-100
C64359815	 64359-81-5	4,5-Dichloro-2-octyl-3(2H)-isothiazolone (4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone)	4,5-Dichloro-2-octyl-3(2H)-isothiazolone		thiazole ketone halide	Microbiocide	138	26	0.19	1	0.0072	5	4	0.8	4.18	6.5	5	0.3	4.8	0.29	1.1	5.7	2.3	4.6	5.1	0.00647	0.0247	0.112	0	0	0	0	0	0	0	0.185	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00136	0.00036	0.00518	0	0	0	0	0	0	0	0.273	0	0	0	0	0	0	0	0	0	1.6e-05	0	0	0	0	0	0	34.2	31.7	0	32.9	0.00634325309240838	0.998561910299753	4.475	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	3	0.112	0.10553	1	0	0	1	0	0	1	13 Weak active or BAI other	0	0	14.7	0.325	22	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.52	10	1e+06	1e+06	1e+06	41.1	29	70	98.8	74.3	1.17	4.63	14.6	2.63	2.19	2.61	2.81	0.602	26.2	36.7	8.94	7	12.3	42.2	56.3	50	50	50	100	100	100	100	100	100	100	100	200	200	76.7	92	0.39	76.7	92	-0.553304670814426	5.10579849652165	-1.15190252146064	-100	-100	-100	-100	-100	-100	-100	-100	2.06705168488722	1.78730596143743	-100	-100	-100	-0.39136324270738	0.126347664234415
C644973	 644-97-3	Phosphonous dichloride, phenyl-	Phenyl phosphorus dichloride		phenyl chlorphosphene	Chemical intermediate/Chemical additive	125	2	0.016	2	0.016	5	0	0	5.33	5.9	5.6	0.45	3	0.29	4.3e-15	10	0.61	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0.258	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.258	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.9046005946883	8.48690102468488	3.742	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	4.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	37.8	0.434	0.927	6.59	1.59	1.13	10.6	4.25	17.7	2	1.08	2.8	3.62	14.6	7.52	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	8.48690102468488	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C645567	 645-56-7	4-Propylphenol	4-Propylphenol		phenol alkyl	flavor and fragrance agent	125	12	0.096	12	0.096	5	1	0.2	4.19	4.8	4.4	0.06	3	0.29	1.2	6.3	0.65	4.5	4.5	0.0445	0	0	0.112	0	0	0	0	0	0	0	0	0	0	0.00248	0	0.00392	0	0	0	0.0499	0	0	0	0	0	0.00289	0	0	0.00491	0	1.53e-06	0	0	0	0	0	0	0	0	0.00248	3.81e-05	0.00392	2.81e-05	0	0	0.074	0	0	0	0	0	35.4	0	0	20.9	18.8	20.7653888306768	-5	2.224	1	0	-10000	1	1	-3.368	0	0	-10000	0	0	-10000	8	3	0.112	0.0675	0	1	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	47.1	1e+06	37.2	41	35.4	39.5	1e+06	1e+06	11.2	19.3	1e+06	1e+06	64.8	1e+06	1e+06	NA	NA	NA	47.1	17.3	153	101	108	58	1.64	0.0695	54.9	21.3	8.5	16.2	51.4	4.77	0.927	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	5.06524429436447	-100	5.41556535713038	5.27116472862092	5.48919877357003	5.32649919222583	-100	-100	7.32404156812353	-100	-100	-100	4.10937877538644	-100	-100
C645625	 645-62-5	2-Ethyl-2-hexenal (cis- and trans- mixture)	2-Ethyl-2-hexenal		aldehyde ene	Insecticide/Chemical intermediate	125	9	0.072	9	0.072	5	0	0	4.08	5.6	5.6	0	3	0.29	-1.4	8.9	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.27058438097168	NA	1.805	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.35	1.56	3.96	1.18	0.932	1.06	0.389	0.216	8.24	14.3	0.907	3.81	13.1	7.33	3.21	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C6459945	 6459-94-5	C.I. Acid Red 114 (C.I. Acid Red 114, disodium salt)	C.I. Acid Red 114		phenyl sulfuric acid dye	Dye	125	22	0.18	22	0.18	5	0	0	3.98	7.4	4.9	0.68	3	0.29	0.96	15	3.4	NA	NA	0	0	0.203	0	0	0	0	0	0	0	0	0.0139	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.203	0	0	0	0	0	0	0	7.46e-05	0.0139	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24.2	0	8.05	10.0151053066834	7.37049586153862	4.228	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	1	0.203	0.203	1	0	0	0	0	0	0	06 NAI other	0	0	17.8	6.67	0.842	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	54	74.6	102	2.59	2.54	3.53	1.18	10.4	1.04	0.32	0.0698	4.54	0.0775	0.592	6.01	9.39	24.2	39.1	35	35	35	100	100	100	100	100	100	100	100	140	140	53.7	64.4	49	53.7	64.4	5.3747724418319	6.83205960446821	9.90465553831574	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C647427	 647-42-7	3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol (1-Octanol, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-)	3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol		perfluoro alcohol	Chemical intermediate	632	12	0.019	12	0.019	23	0	0	3.92	5	4	0.11	3	0.29	1.6	7	1.1	NA	NA	0.0117	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0324	0	0	0.000742	0	0	0	0	0.0117	0	0	0	2.64e-06	7.33e-08	0	0	0	0	0	0	0	0	0	0	0	0	0.0324	0	0	0.000742	0	0	0	0	0	0	0	0	0	5.29693720421978	-5	4.059	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0117	0	0	0	1	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.8	1e+06	40.7	30.3	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.86	5.84	18.5	9.09	12.6	4.95	81.9	2.35	21.3	28.3	0.798	7.48	9.64	7.61	4.63	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.25170797943348	-100	-100	-100	-100	-100	-100	-100	-100
C64700567	 64700-56-7	Triclopyr-butotyl (Acetic acid, ((3,5,6-trichloro-2-pyridinyl)oxy)-, 2-butoxyethyl ester) (Triclopyr BEE)	Triclopyr-butotyl		pyridine carboxylate halide	Herbicide	125	2	0.016	2	0.016	5	0	0	4.14	4.4	4.3	0.23	3	0.29	-8.6e-15	5	0.31	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.52e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.49e-07	0	0	0	0	0	0	0	0	0	0	0.221162623545167	-5	4.361	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.9	46.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.62	1.97	4.83	1.65	1.6	2.2	0.327	0.203	26.4	19.7	0.993	4.13	19.6	6.75	2.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.990545764256	-100	-100	-100	-100	-100	-100
C6485401	 6485-40-1	(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one; 2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (5R)-	R-(-)-Carvone		ketone cycloalkyl	flavor and fragrance agent/natural product	125	4	0.032	4	0.032	5	1	0.2	4.13	4.8	4.4	0.33	3	0.29	0.23	6.3	0.71	4.3	4.3	0.00162	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.297	0	0	0	0	0	0	0	0.000118	0	0	0	4.26e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.131	0	9.32e-05	0	0	0	0	0	0	0	0	0	0	7.83408891411832	-5	2.179	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00162	0	0	0	1	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	14.7	1e+06	40.6	70.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.147	0.857	2.64	0.532	2.69	0.317	89.8	0.142	19.8	19.4	1.07	15	21.7	6.78	12	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.7939926066132	-100	-100	-100	-100	-100	-100	-100	-100
C648917139	 648917-13-9	A002928656	AVE2865	PYGM	Pharma Class 3.485	Pharmaceutical	632	10	0.016	10	0.016	23	0	0	4.36	5.9	5.1	0.22	3	0.29	0.18	9.8	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0905604058467694	NA	4.284	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.938	0.198	2.34	1.27	1.33	0.554	0.722	0.233	2.43	10.7	1.18	1.58	18.2	3.53	1.57	NA	NA	NA	100	100	100	100	100	100	100	100	0.41	33	38.3	46	50	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C65236	 65-23-6	Pyridoxine (3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-)	Pyridoxine		pyridine alcohol-2	Vitamin	632	1	0.0016	1	0.0016	23	0	0	4.48	4.5	4.5	0	3	0.29	NA	5.1	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0712	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0712	0	0	0	0	0	0	0	0	0	5.61304634270282	-5	-0.162	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	57.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.69	0.574	1.63	2.48	0.283	0.706	0.486	0.0467	9.69	25.6	4.03	8.16	3.57	3.25	6.51	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C65452	 65-45-2	2-Hydroxybenzamide (Salicylamide) (o-Hydroxybenzamide)	Salicylamide		phenol amide	Pharmaceutical	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.2477882064485	NA	1.293	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.22	1.55	1.35	1.27	4.55	1.18	2.37	0.0971	2.72	1.83	4.1	10.1	12.6	3.56	3.88	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C65850	 65-85-0	Benzoic acid	Benzoic acid		phenyl carboxylic acid	Preservative(Food and Drugs)/Chemical intermediate	632	2	0.0032	2	0.0032	23	0	0	4.3	5.2	4.7	0.65	3	0.29	0	7.5	0.88	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.329	0	0	0	0	0	0	0	0	6.2e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.329	0	0	0	0	0	0	0	15.2895059284576	7.04229350976428	1.867	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	1	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	49.6	6.57	1e+06	1e+06	1e+06	NA	NA	NA	3.35	0.39	9.71	1.08	5.41	1.57	1.83	0.352	8.38	0.362	27.1	61.3	21.7	15.1	20.2	NA	NA	NA	100	100	100	100	100	100	100	100	205	205	79.9	95.9	102	78.6	94.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.54171449787726	8.54287252165131	-100	-100	-100
C65277421	 65277-42-1	Ketoconazole, (2R,4S)-	Ketoconazole	Sterol synthesis	conazole	Fungicide	632	87	0.14	8	0.013	23	19	0.83	3.83	6.4	4.6	0.17	4.5	0.29	1.6	6.5	2.6	3.8	4.9	0	0	0	0	0	0	0	0	0.17	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00418	0	0	0.0888	0	0	0	0	0	0	0	0	0.00077	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00418	0	0	0.0594	0	0	0	0	0	0.971413164094373	0.564167681792543	4.374	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.17	0.17	0	0	1	0	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.9	1e+06	1e+06	1e+06	28.4	1e+06	1e+06	37.3	24.6	NA	NA	NA	0.118	-0.0686	0.145	0.124	1.64	0.934	62.7	0.191	10.7	3.82	22	3.99	24.9	71.8	91.6	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	22.2	76.7	46	15.6	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.789744495539842	-100	-100	-100	1.07929203632493	-100	-100	0.674573988050665	1.29254919833442
C654055013	 654055-01-3	Morin hydrate	Morin hydrate		genistein-like	research chemical/natural product	125	12	0.096	12	0.096	5	0	0	4.34	6.1	4.6	0.4	3	0.29	0.93	11	1.8	NA	NA	0.0704	0	0.0571	0	0	0.000111	0	0	0	0	0.0571	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0704	0	0.0571	0	0	0.000111	0	0	0	0	0.0571	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	41.3	0	17.230939838695	8.13244612742264	0.467	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.0704	0	1	0	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	3.74	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.686	1e+06	1e+06	35.5	1e+06	1e+06	NA	87.3	NA	3.08	0.511	4.47	3.18	2.58	0.616	0.386	0.516	15.5	82.4	1.62	23.9	105	32.2	7.4	NA	47.5	NA	100	100	100	100	100	100	100	100	0.782	2.35	72.9	87.4	95	72.9	87.4	-100	7.69097251856861	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	11.7035732197106	-100	-100	5.00279264398871	-100	-100
C657841	 657-84-1	Sodium 4-methylbenzenesulfonate	Sodium p-tolylsulfonate		phenyl sulfuric acid	Chemical reagent (dyes)/Solvent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.44639384588276	NA	1.515	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.86	1.51	3.3	1.95	1.61	2.76	2.43	7.72	3.48	0.521	1.55	6	5.57	4.22	5.22	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.6	91.9	100	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C66273	 66-27-3	Methyl methanesulfonate (MMS)	Methyl methanesulfonate		sulfate alkyl	Insect repellent/insect attractant/Experimental chemical	632	2	0.0032	2	0.0032	23	0	0	4.46	4.5	4.5	0.058	3	0.29	3.4e-14	5.3	0.078	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.15969568136253e-06	NA	-0.392	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.62	4.72	3.87	0.523	2.16	0.512	1.01	0.423	9.36	4.68	0.86	2.26	4.56	4.85	3.31	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C66717	 66-71-7	1,10-Phenanthroline	o-Phenanthroline	Iron chelator	quinoline	Pharmaceutical	125	20	0.16	2	0.016	5	2	0.4	3.83	6.6	5	0.75	5	0.29	0.64	5.7	2.8	4.4	5.5	0	0	0	0	0	0	0	0	0.334	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00228	0.00242	0	0	0	0	0	0	0	0	0.0494	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00228	0.00242	0	56.1	0	0	28	0.922170329947181	2.7758535071884	2.748	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.334	0.334	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.21	3.83	NA	NA	NA	2.23	1.25	4.52	1.15	1.89	4.77	0.156	0.436	4.68	0.867	7.67	3.22	-12.6	49.7	80.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	1.56	77.3	92.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.90694233424988	2.64476468012693
C66819	 66-81-9	Cycloheximide (CHX)	Cycloheximide	DNA	Pharma Class 4.193	Fungicide	582	84	0.14	8	0.014	19	14	0.74	4.22	7.5	5.3	0.47	5.2	0.29	1.2	7.8	3.3	4.7	6.9	0	0.0105	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.278	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.268	0	0	0	0	0	2.47428622422962	1.62536633435302	1.495	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0105	0.0105	1	0	0	0	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	18.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.293	NA	NA	56.2	0.552	-1.04	1.8	-5.6	0.00269	-2.26	0.136	0.18	0.749	3.27	5.31	5.23	6.79	13	98.6	NA	NA	44.8	100	100	100	100	100	100	100	100	179	179	38.3	46	1.25	38.3	91.6	-100	-100	-2.31187666809974	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.56260933680578
C6610293	 6610-29-3	N-Methylhydrazinecarbothioamide (Hydrazinecarbothioamide, N-methyl-)	N-Methylhydrazinecarbothioamide		thiourea	Chemical intermediate (Pesticides)	125	6	0.048	6	0.048	5	1	0.2	4	5.3	4.4	0.15	3	0.29	1.1	7.7	1.3	5.4	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.46524769074095	-0.469	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	100	1e+06	1e+06	NA	NA	NA	1.39	4.14	2.56	5.17	0.979	0.197	0.479	0.166	9.74	1	1.13	15.8	26.9	24.5	2.75	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	41.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	3.46524769074095	-100	-100
C66215278	 66215-27-8	Cyromazine	Cyromazine		triazine amine	Insecticide	736	6	0.0082	6	0.0082	24	0	0	4.31	5.8	4.6	0.42	3	0.29	0.7	9.7	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.022	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.022	0	0	0	0	0	0	0	0	0	6.16292522807002e-11	5.70327628581688	-0.711	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	36.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.66	0.397	3.22	0.718	4.1	1.6	0.919	0.227	2.71	43.7	0.369	2.09	21.4	2.65	4.37	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.70327628581688	-100	-100	-100	-100	-100
C66230044	 66230-04-4	Esfenvalerate	Esfenvalerate	Ion channel Na	pyrethroid ester	Insecticide	736	27	0.037	1	0.0014	24	6	0.25	3.76	6.1	5.3	0.45	5.1	0.29	-0.82	3.2	2.3	4.9	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.207	0	0	0	0	0	0	0	0	0	0	8.62e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00959	0	0	0	0	0	0	0	0	0	0	13.1743906784597	0.668290608488671	NA	1	0	-5000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.11	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.09	0.777	8.33	5.73	8.09	6.31	1.31	0.478	31	17.3	2.88	10.7	24.4	3.54	8.14	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	91.9	100	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.668290608488671	-100	-100	-100	-100	-100	-100
C6624733	 6624-73-3	Pentane-1,5-diyl dibenzoate (1,5-PENTANDIYLDIBENZOAT)	Pentane-1,5-diyl dibenzoate		phenyl carboxylate	Chemical reagent	632	7	0.011	1	0.0016	23	3	0.13	4.41	6	4.8	0.46	4.7	0.29	1.1	4.3	1.6	4.6	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00107	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.6	0	0	0	3.86	7.98026469676672	-0.245377930931272	4.305	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	32.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.56	1.17	25.3	23.9	21.3	22.7	1.11	1.14	3.62	7.22	1.42	22	6.95	4.14	9.31	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-0.245377930931272	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C6625463	 6625-46-3	C.I. Acid violet 12, disodium salt	C.I. Acid violet 12, disodium salt		phenyl sulfuric acid dye	Dye	125	8	0.064	8	0.064	5	0	0	4.18	6	4.9	0.49	3	0.29	0.61	10	1.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.6	0	3.13261377787585	5.32852537233121	0.596	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	63.7	1e+06	1e+06	1e+06	23.8	1e+06	1e+06	NA	NA	NA	5.74	9.65	1.28	2.85	2.36	2.62	0.0982	0.0831	29.5	15.5	4.13	1.48	32.2	6.22	43	NA	NA	NA	100	100	100	100	100	100	100	100	190	190	72.8	87.4	95	72.8	87.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.06063058022943	-100	-100	-100	5.596420164433	-100	-100
C66332965	 66332-96-5	Flutolanil	Flutolanil		phenyl-phenyl [amide] alkoxy	Fungicide	736	25	0.034	5	0.0068	24	6	0.25	4.12	6.7	4.6	0.4	4.7	0.29	1.1	7	2.6	4.6	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.135	0	0	0	0	0	0	0	0	0	1.7e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00974	0	0	0	0	0	0	0	0	0	3.76757910559839	-5	4.394	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.5	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.59	0.402	5.05	1.45	1.48	1.69	0.45	0.494	13.5	20.4	0.66	1.47	10.9	5.01	18.3	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C66357355	 66357-35-5	Ranitidine	Ranitidine	HRH2	furan nitro amine nitrate	Pharmaceutical	125	2	0.016	2	0.016	5	0	0	4.29	5.9	5.1	1.2	3	0.29	1.6e-15	9.9	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.121	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.121	0	0	0	0	0	0	0	0.311374264631408	5.49748174521554	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	51.1	1e+06	1e+06	1e+06	NA	NA	NA	0.602	1.28	2.67	2.22	2.15	2.1	0.282	1.15	4.8	2.13	3.46	59.8	13.8	5.93	13.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	92	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.49748174521554	-100	-100	-100
C66441234	 66441-23-4	Fenoxaprop-ethyl	Fenoxaprop-ethyl	ACACA	aryloxyphenoxypropionic	Herbicide	736	22	0.03	0	0	24	4	0.17	4.16	5.1	4.8	0.24	4.7	0.29	-0.16	1.6	0.98	4.5	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.108	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.690902104097089	-0.0838496074592801	4.117	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	45.3	1e+06	1e+06	1e+06	NA	NA	NA	2.26	0.238	1.72	2.94	5.88	0.227	1.07	0.976	6.04	7.53	2.87	41.5	15.1	34.5	12.8	NA	NA	NA	100	100	100	100	100	100	100	100	22.4	22.4	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.0838496074592801	-100	-100	-100
C66456539	 66456-53-9	Adipic acid, polypropyleneglycol, laurate	Adipic acid, polypropyleneglycol, laurate		carboxylic acid carboxylate	Unknown	633	3	0.0047	3	0.0047	23	0	0	5.18	5.8	5.4	0.26	3	0.29	0.49	9.7	0.65	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.01152164442951	NA	5.259	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.36	0.602	2.2	0.476	0.0221	1.77	5.06	0.554	11.5	3.71	11	1.91	7.54	14.6	4.15	NA	NA	NA	50	50	50	50	50	50	50	50	33.3	100	38.3	46	50	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C66575299	 66575-29-9	Forskolin (Colforsin)	Forskolin	GNAS	steroid-like	Pharmaceutical	120	23	0.19	23	0.19	5	1	0.2	4.34	7.3	5.6	0.56	3	0.29	0.2	15	3	4.7	4.7	0.0308	0	0	0	0	0	0	0.312	0	0	0	0	0	0	0	0	0	0	0	0	0.0214	0	0	0	0	0	0.00912	0	0	0	0	4.58e-06	0	0.128	0	0	0	0	0	0	0	0	0	0	0	0	0.0184	0	0	0	0	0	0	0	0	21.8	0	8.87097537201629	9.59244790313625	2.157	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.312	0.2812	0	0	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.97	1e+06	1e+06	1e+06	2.03	1e+06	1e+06	NA	NA	NA	0.798	3.41	1.92	4.12	2.55	3.82	1.02	0.281	37.5	18.1	5.15	24.9	64.5	2.51	37.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.93382114547991	-100	-100	-100	9.25107466079259	-100	-100
C6683198	 6683-19-8	Pentaerythritol tetrakis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate) (Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2,2-bis[[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropoxy]methyl]-1,3-propanediyl ester)	Pentaerythritol tetrakis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate)		phenol carboxylate chelator 4	Antioxidant	125	6	0.048	6	0.048	5	0	0	4.49	6.9	4.8	0.47	3	0.29	1.2	13	2.4	NA	NA	0.159	0	0	0	0	0	0.0279	0.106	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.159	0	0	0	0	0	0.0279	0.106	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	45.4	0	17.9097047321142	8.81731154917692	17.413	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.159	0	0	0	0	1	1	1	0	23 ER Agonist	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	24.6	7.04	18.3	3.12	0.136	1e+06	1e+06	NA	NA	NA	0.00317	1.29	0.607	1.78	3.11	2.46	0.3	1.25	34.2	78.3	59.1	89.6	92.7	10.2	6.47	NA	NA	NA	100	100	100	100	100	100	100	100	89	89	34.1	40.9	4.95	34.1	40.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.41764899595609	7.73417734377471	7.02203011536205	9.64845267357325	13.2642486172185	-100	-100
C668981020	 668981-02-0	CP-863187	CP-863187	MAPKx [  MAPK11 ]	Pharma Class 4.167	Pharmaceutical	632	44	0.07	12	0.019	23	4	0.17	4.05	6.2	5.8	0.22	5	0.29	-1.4	4	2.2	4.7	6	0	0	0.105	0	0	0	0	0	0	0	0.105	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00826	0	0	0	0	0	0	0	0.00826	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.88647711636018	-0.715289044391764	4.061	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.105	0.105	1	0	0	0	0	0	0	03 NAI low Z	1	0	1e+06	10	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	78.2	NA	4.18	0.65	4.89	0.458	1.16	0.946	0.791	0.377	17.7	4.79	1.82	2.03	3.02	32.5	31.8	NA	50	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-0.715289044391764	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C67209	 67-20-9	Nitrofurantoin	Nitrofurantoin	Bacterial target	furan nitro amine nitrate	Pharmaceutical	632	28	0.044	2	0.0032	23	7	0.3	3.75	6.5	4.6	0.52	4.7	0.29	1.1	6.2	2.7	4.1	4.9	0.0413	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0625	0	0	0	0	0	0	0	0	0.158	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0625	0	0	0	0	0	0	0	0.068271891196196	2.83088554067836	-0.375	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.0413	0	0	0	0	1	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.4	23.5	2.5	0.334	1e+06	19.5	1e+06	NA	NA	NA	1.36	0.073	3.14	2.28	0.539	0.987	0.352	0.239	40.4	56.1	53.7	91.6	29.8	48.2	10.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	20.6	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.574029244615424	0.796191829511832	4.28180047624104	7.270232222838	-100	1.23217393018548	-100
C67301	 67-30-1	3,3,5,5-Tetraiodothyroacetic acid (Tetrac)	3,3,5,5-Tetraiodothyroacetic acid	THRA	phenol-phenyl [O] iodo  carboxylic acid	Pharmaceutical	582	96	0.16	10	0.017	19	7	0.37	4.2	9.1	4.8	0.31	4.9	0.29	2.8	14	4.9	4.7	5.1	0	0.000922	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.242	0	0	0	0	0	0	0	0	0	1.23e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0076	0	0	0	0	0	0	17.3271790394189	-0.703976288388185	5.055	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.000922	0.000922	0	0	1	0	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47.9	46.5	1e+06	1e+06	1e+06	1e+06	1e+06	19.7	1e+06	NA	NA	NA	1.23	8.22	3.15	1.34	1.88	1.16	59.7	61.4	8.83	7.25	1.92	21.5	1.42	91.4	6.33	NA	NA	NA	100	100	100	100	100	100	100	100	14.9	44.7	51.4	61.6	11.2	51.4	61.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.34277164727384	-1.29873259756036	-100	-100	-100	-100	-100	0.529575379669646	-100
C67685	 67-68-5	Dimethyl sulfoxide (DMSO) (Methane, sulfinylbis-) (Methyl sulfoxide)	Dimethyl sulfoxide		sulfoxide	Solvent/pharmaceutical/occurs naturally	125	1	0.008	1	0.008	5	0	0	4.32	4.3	4.3	0	3	0.29	NA	4.5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.27889479352575e-08	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.319	0.0917	0.482	0.933	1.3	0.688	0.0775	0.143	2.74	6.75	0.875	3.28	13.7	9.11	4.24	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C6706598	 6706-59-8	L-Glucitol	L-Glucitol		sugar alcohol	Natural product	125	6	0.048	6	0.048	5	0	0	4.09	6.4	4.5	0.34	3	0.29	1.4	11	2.3	NA	NA	0.00189	0	0	0	0	0.186	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0106	0.00347	0	0	0	0	0.00189	0	0	0	0	0.186	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0106	0.00347	0	0	0	0	0	0	0	9.4	0	5.13274039292468	6.13958155183297	-3.028	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.186	0.18411	0	0	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	15.5	30.6	1e+06	1e+06	22.3	1e+06	1e+06	NA	NA	NA	0.532	0.00826	0.348	0.824	2.32	0.841	1.87	0.198	47.8	68.6	0.909	2.24	27.6	6.26	6.07	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.1412343204713	5.58444198088423	-100	-100	5.69306835414339	-100	-100
C6728263	 6728-26-3	(2E)-2-Hexenal	(2E)-2-Hexenal		aldehyde ene	flavor and fragrance agent	125	4	0.032	4	0.032	5	1	0.2	4.39	5.2	4.6	0.15	3	0.29	0.98	7.7	0.86	4.4	4.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.77198786184366	NA	1.216	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.25	0.727	4.06	1.81	5.55	1.52	1.87	0.236	10.2	3.8	0.458	2.07	11.6	2.19	1.18	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C6734801	 6734-80-1	Metam-sodium hydrate	Metam-sodium hydrate		thiocarbamate	Herbicide	736	51	0.069	1	0.0014	24	12	0.5	3.73	6	4.7	0.38	4.7	0.29	0.28	4.5	2.3	4	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.37804669815214e-14	NA	0.939	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.8	1.92	6.64	1.74	0.679	3.94	0.391	0.166	2.86	8.07	3.78	0.87	8.82	8.54	6.8	NA	NA	NA	100	100	100	100	100	100	100	100	33	100	75	90	100	75	90	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C67485294	 67485-29-4	Hydramethylnon (Amdro)	Hydramethylnon	Mitochondria	conazole (imidazoles)	Insecticide	153	34	0.22	7	0.046	5	5	1	4.26	8	5.1	0.46	4.8	0.29	1.9	11	3.8	4.4	5.3	0.201	0	0	0	0	0.183	0	0.0124	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0192	0	0.00125	0	0	0.0929	0	0	0	0	0.0482	0	0.0124	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0192	0	0.00125	0	0	24.6	31.5	0	36.1	15.7	0.383102196873473	2.94044134223968	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	4	0.201	0	0	0	0	1	1	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.16	0.598	44.5	2.11	0.102	7.18	55	NA	NA	NA	0.177	1.01	1.18	14.9	3.45	0.625	17.8	8.58	79.6	87.5	68.5	80.4	64.2	64.2	103	NA	NA	NA	100	100	100	100	100	100	100	100	200	7.41	76.7	18.4	0.39	34.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.42298556818185	4.65918272415573	-0.281547725654	4.24481310050714	7.70700415127052	2.42671057763468	-0.59605900041816
C67564914	 67564-91-4	Fenpropimorph	Fenpropimorph		morpholine	Fungicide	133	13	0.098	13	0.098	5	1	0.2	4.37	6.1	4.5	0.14	3	0.29	1.2	10	1.7	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00187	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.94761934364293	5.82125167476107	4.405	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.48	0.0791	3.76	10.1	7.59	2.28	1.3	5.45	37.1	7.32	2.89	11.1	-17	8.58	30.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.82125167476107	-100	-100	-100	-100	-100	-100
C676116044	 676116-04-4	6-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-4,4,8-trimethyl-3,4-dihydroquinolin-2(1H)-one methanesulfonate	PharmaGSID_47268	HTR2C	Pharma Class 4.340	Pharmaceutical	632	107	0.17	2	0.0032	23	21	0.91	3.83	8.1	4.7	0.23	4.7	0.29	4	11	4.2	4.4	5.4	0	0.0131	0	0	0	0	0	0	0.178	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000962	0	0	0	0	0	0	0	0	0	0.0617	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000962	0	0	62.2	0	0	31.1	0.344710108544508	2.68515762098054	4.775	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.178	0.178	0	0	1	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20.7	20	0.0836	1e+06	1e+06	1e+06	1e+06	9.93	15.5	NA	NA	NA	1.95	0.322	0.362	2.49	0.883	1.25	56.2	29.7	24.5	11.5	1.59	2.68	4.31	63.9	96	NA	NA	NA	100	100	100	100	100	100	30	100	200	200	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.420850646213787	0.471924251186266	9.06473726287334	-100	-100	-100	-100	2.06467704871487	1.40359889591443
C67747095	 67747-09-5	Prochloraz	Prochloraz		conazole (imidazoles) amide	Fungicide	737	94	0.13	37	0.05	24	12	0.5	3.76	8.2	5.1	0.72	4.5	0.29	1	13	4.4	3.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.567560647317186	0.593300730889511	4.076	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	42.8	1e+06	NA	NA	NA	1.02	1.24	3.09	0.332	2.42	0.17	1.62	0.862	10.1	9.48	3.68	4.25	6.76	65.6	34.6	NA	NA	NA	100	100	100	100	100	100	100	100	22.1	22.1	76.7	92	25	78	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.593300730889511	-100
C67786145	 67786-14-5	Acid Red 337 (2-Naphthalenesulfonic acid, 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]azo]-, monosodium salt)	Acid Red 337		phenyl sulfuric acid dye	Dye	125	12	0.096	12	0.096	5	0	0	4.04	6.6	4.9	0.94	3	0.29	0.51	12	2.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.53735478030937	NA	2.205	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.441	0.216	1.38	1.22	0.452	0.232	0.0258	0.262	8.78	18.1	0.879	2.62	6.12	3.53	11.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C678397	 678-39-7	1,1,2,2-Tetrahydroperfluoro-1-decanol	8:2 FTOH (fluorotelomer alcohol)		perfluoro alcohol	Industrial raw material	632	46	0.073	0	0	23	11	0.48	3.85	5.3	4.6	0.12	4.6	0.29	-0.55	2.4	1.5	4.4	4.8	0.014	0	0	0	0	0.0416	0	0	0	0	0	0	0	0	0	0	0	0	0.0452	0	0	0.0426	0	0	0	0	0.000767	0	0	0	2.43e-06	0.000215	0	0	0	0	0	0	0	0	0	0	0	0	0.0502	0	0	0.0136	0	0	0	0	0	0	0	0	0	5.29693720421978	2.07308833529309	5.291	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0416	0.0276	0	0	1	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.59	1e+06	21.7	8.08	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.26	7.69	18.2	24.7	15	17.8	29.2	4.34	29.2	37.9	0.412	6.45	2.98	3.51	5.41	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	15.6	34.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.94809682355388	-100	0.715895435833217	2.55527274649218	-100	-100	-100	-100	-100
C6789884	 6789-88-4	Hexyl benzoate	Hexyl benzoate		phenyl carboxylate	flavor and fragrance agent	125	1	0.008	1	0.008	5	0	0	6.32	6.3	6.3	0	3	0.29	NA	11	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.26121357125931	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.69	1	13.7	3.09	4.94	0.547	0.337	7.88	8.86	5.62	1.32	4.6	14.3	4.71	9.07	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C68111	 68-11-1	Thioglycolic acid (Acetic acid, mercapto-)	Thioglycolic acid		carboxylic acid sulfide	Chemical reactant	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0800736142240631	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.13	1.91	3.09	0.848	1.44	1.57	0.214	0.145	3.21	1.89	1.64	11.9	19.6	2.56	4.22	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C68122	 68-12-2	N,N-Dimethylformamide (Dimethylformamide)  (DMF)	N,N-Dimethylformamide		amide	Solvent	632	1	0.0016	1	0.0016	23	0	0	5.33	5.3	5.3	0	3	0.29	NA	8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	-1.01	1	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.3	0.571	4.29	0.857	1.09	0.189	1.21	0.0699	2.02	3.11	1.66	4.51	9.48	5	8.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C68224	 68-22-4	Norethindrone	Norethindrone	PGR	steroid P	Pharmaceutical	582	58	0.1	25	0.043	19	7	0.37	4.41	9.3	5.3	0.89	5	0.29	0.88	15	4.9	4.5	5.2	0.736	0	0	0	0	0.0247	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.378	0	0	0	0	0.0247	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	50.3	0	61.8	40.5	50.9	10.4472662950592	4.16753198286978	NA	7	7	0.63	0	0	-10000	0	0	-10000	1	0	-10000	16	6	0.736	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	1.31	0.199	1.07	15.5	13.8	8.87	11.6	16	13.2	0.54	1.28	0.0466	0.0303	0.449	0.018	0.00386	1e+06	1e+06	91.3	96.8	74.4	79.6	73	97.9	81.7	64.7	57.2	99.4	89.7	86.6	106	101	92.4	100	2.44	29.2	50	50	50	100	100	100	100	100	100	100	100	200	66.7	34.3	41.1	100	38.3	46	2.54819344121698	5.34595717575922	2.84863703437582	0.015068664736598	0.187540982924279	0.843740992144564	0.445368100566018	-0.032066603501923	0.25353568077585	4.99903138110801	3.71772168600772	8.62707309307052	8.60036227522839	5.8262678078168	10.6018246616047	11.852255352083	-100	-100
C68268	 68-26-8	Retinol (All-trans retinol) (Vitamin A)	Retinol	RARA RARB RARG	alcohol pri ene cyclo	Pharmaceutical	632	68	0.11	10	0.016	23	8	0.35	3.84	6.8	4.6	0.31	4.6	0.29	1.4	7.4	2.9	3.8	5.7	0.0836	0	0	0	0	0.0199	0.169	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0102	0	0	0.145	0	0	0.02	0	0	0	0	0.0114	0.0151	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0102	0	0	0.145	0	0	0	0	0	0	0	12.2049817471886	2.57576487836933	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.169	0.0854	0	0	0	1	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.72	7.08	16.5	0.925	1e+06	54.3	1e+06	NA	NA	NA	1.88	0.543	3.09	1.48	11.4	4.67	1.39	0.817	59.5	40	83.9	74	46.1	44.7	30.4	NA	NA	NA	100	100	100	100	100	100	100	100	209	69.7	38.3	46	26.1	77.5	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.73923511969939	2.56228352702061	1.6893452685958	5.96706022708175	-100	-0.0790997505509199	-100
C68962	 68-96-2	17alpha-Hydroxyprogesterone	17alpha-Hydroxyprogesterone	PGR	steroid P	Pharmaceutical	582	31	0.053	15	0.026	19	2	0.11	4.42	9	5.5	1.2	4.8	0.29	1	15	4.6	4.6	4.9	0.212	0	0	0	0	0.0154	0.000343	0.109	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00286	0	0.033	0	0	0.0837	0	0	0	0	0.0186	2.09e-06	0.109	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00286	0	0.0427	0	0	0	0	0	22.9	0	10.5365480244665	3.51949541121666	3.198	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.212	0	0	0	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.68	2.57	38.3	1.23	0.228	1e+06	1e+06	NA	NA	NA	5.73	1.36	5.8	4.81	4.44	4.58	23.8	22.8	80.1	73.5	87.4	95.6	79.1	2.11	8.86	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	20.6	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.53473418344392	3.61325881254165	-0.0756464376374399	5.02917986729841	6.49595063043675	-100	-100
C68157608	 68157-60-8	Forchlorfenuron	Forchlorfenuron		pyridine phenyl urea halide	Plant Growth Regulator	736	61	0.083	8	0.011	24	6	0.25	3.7	6.5	4.8	0.53	4.5	0.29	0.91	7	2.8	3.9	4.7	0	0	0	0	0	0	0	0	0.229	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0462	0	0	0	0	0	0	0	0	0	0.055	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0462	0	0	44.4	0	0	22.2	0.00124608231984641	1.86846016977547	1.889	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.229	0.229	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.1	29.7	NA	NA	NA	1.68	0.424	8.88	0.0865	1.25	0.942	4.06	1.79	5.74	1.98	5.02	6.33	7.75	78.9	83.1	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	41.1	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.47607339715351	1.26084694239742
C68169039	 68169-03-9	2-(Dihydrocyclopentadienyloxy)ethyl methacrylate	2-(Dihydrocyclopentadienyloxy)ethyl methacrylate		carboxylate ether	Unknown	125	2	0.016	2	0.016	5	1	0.2	3.87	4.3	4.1	0.31	3	0.29	-3.1e-15	4.4	0.42	3.9	3.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.22	0	0	0	3.07	6.71802759978277	-5	3.584	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	112	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.57	0.869	17.2	22.5	10.9	13.4	0.169	1.97	22	10.4	0.983	3.67	2.31	3.97	7.16	NA	NA	NA	100	100	100	100	100	100	100	100	212	212	81.3	97.6	28.1	81.3	97.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C682019	 682-01-9	Tetrapropyl orthosilicate (Silicic acid (H4SiO4), tetrapropyl ester)	Tetrapropyl orthosilicate		silicate	Chemical reagent	125	1	0.008	1	0.008	5	0	0	4.56	4.6	4.6	0	3	0.29	NA	5.3	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.201	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.201	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.049433481474491	5.85871886671674	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	27.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.35	1.04	64.1	1.04	0.366	0.76	0.617	0.306	12.9	4.11	1.6	6.67	3.08	2.55	14.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.85871886671674	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C683181	 683-18-1	Stannane, dibutyldichloro-	Dibutyltin dichloride		organometallic	Microbicide	125	35	0.28	9	0.072	5	5	1	4.47	7.9	5.9	0.74	5.7	0.29	0.25	7.3	3.4	4.4	6.4	0	0.264	0	0	0.0103	0	0	0	0.0417	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.289	0	0	0	0	0	0	0	0	0	0.0235	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.289	0	0	0	0	0	0	0.127730935452328	1.54618014512878	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.264	0.264	0	0	1	1	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.42	2.78	1e+06	0.288	24.8	1e+06	1e+06	0.023	1.67	NA	NA	NA	0.506	-0.485	-3.98	-4.95	-0.301	-2.77	126	90.2	10.2	35.5	29.1	16.4	3.49	121	116	NA	NA	NA	100	100	100	100	100	100	100	100	0.03	0.823	77.5	0.147	0.39	34.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.337771557014925	-0.030170332639967	-100	3.44972943187397	-2.72588511796813	-100	-100	7.64148524397651	1.2796932025452
C68359375	 68359-37-5	Cyfluthrin	Cyfluthrin	Ion channel Na	pyrethroid ester	Insecticide	736	21	0.029	1	0.0014	24	10	0.42	4.36	6.3	5.1	0.34	5	0.29	0.59	4.5	1.9	4.6	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.4843850514219	NA	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.91	0.601	11.3	2.19	1.29	2.18	2.31	0.863	9.95	10.6	1.11	3.47	7.78	12.3	15.4	NA	NA	NA	100	100	100	100	100	100	100	100	59	59	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C68392358	 68392-35-8	4-Hydroxytamoxifen (4HT) (Afimoxifene)	4-Hydroxytamoxifen	ESR1 ESR2	tamoxifen-like	Pharmaceutical	582	141	0.24	22	0.038	19	19	1	4.46	9	5.1	0.28	5	0.29	2.3	14	4.5	4.5	6.4	0.000481	0.998	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000481	0.629	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	81.4	85	0	83.2	14.6038467085629	9.75462246146233	5.817	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	13	4	0.998	0.997519	1	1	1	0	0	0	1	24 ER Antagonist	0	0	0.00186	0.0025	0.0723	0.0342	0.0757	0.0441	0.111	0.0311	0.0459	0.00227	0.001	1e+06	1e+06	1e+06	1e+06	1e+06	0.00892	0.0692	99.2	100	99.3	171	265	263	408	179	228	111	106	7.79	8.68	13.8	8.69	6.02	100	114	32.2	32.2	32.2	100	100	100	100	100	100	30	100	129	129	49.3	26.4	2.59	49.3	59.1	12.0641187958616	11.6250907109365	6.62998248295835	8.87651251552704	7.69689105143314	8.49906729905253	7.1286434988425	9.01757942223741	8.43967392930539	12.9035078805457	14.1205827310199	-100	-100	-100	-100	-100	11.4250116271194	8.38343005417078
C684935	 684-93-5	N-Nitroso-N-methylurea (NMU)	N-Nitroso-N-methylurea		urea	research chemical (no production)	125	3	0.024	3	0.024	5	1	0.2	4.29	6.4	5	1.1	3	0.29	0.35	12	2.1	4.3	4.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.204	0	0	0	0	0	0	0	0	0	0	5.29e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0609	0	0	0	0	0	0	10.4	0	0	16.8	9.04	0	9.59659295041831	-1.492	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	1	0	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	9.18	1e+06	1e+06	1e+06	1e+06	0.39	1e+06	1e+06	NA	NA	NA	5.59	0.704	6.94	21.7	1.53	1.02	0.302	35.2	14.8	9.54	0.544	2.04	30.6	1.15	9.11	NA	NA	NA	100	100	100	100	100	100	100	30	66.7	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.49298947260881	-100	-100	-100	-100	11.7001964282278	-100	-100
C684125441	 68412-54-4_1	Poly(oxy-1,2-ethanediyl),alpha-(4-nonylphenyl)-omega-hydroxy-, branched	Igepal CO-890				125	9	0.072	9	0.072	5	0	0	4.57	6.4	5	0.6	3	0.29	0.37	12	1.8	NA	NA	0	0	0	0.0154	0	0	0	0	0	0	0	0	0	0	0	0	0	0.112	0	0	0	0	0	0	0	0	0	0	0	0.0154	0	0	0	0	0	0	0	0	0	0	0	0	0	0.112	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0	6.0821511812979	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	1	0.0154	0.0154	0	1	0	0	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	22.5	27	25.9	20.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.15	2.23	34.5	28.1	35.7	80.8	0.524	0.464	16	2.02	4.33	6.22	4.1	7.5	16.1	NA	NA	NA	50	50	50	50	50	50	50	50	100	100	124	149	25	124	149	-100	-100	-100	-100	-100	6.16203073964806	5.89134954824938	5.95310135573579	6.32212308155837	-100	-100	-100	-100	-100	-100	-100	-100	-100
C6846500	 6846-50-0	2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (Propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl ester)	2,2,4-Trimethyl-1,3-pentanediol diisobutyrate		carboxylate di	Chemical additive (plastics)	632	15	0.024	4	0.0063	23	2	0.087	4.11	5.8	4.9	0.57	4.5	0.29	0.057	4.3	1.7	4.5	4.6	0.0309	0	0	0	0	0	0.0502	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.101	0	0	0	0	0	0	0	0	0.0307	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.101	0	0	0	0	0	0	0	1.75697878898127	1.53343897357483	3.89	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.0502	0.0193	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	62	54.8	22.6	1.6	1e+06	1e+06	1e+06	NA	NA	NA	11.8	0.541	14.5	0.893	8.04	1.08	5.99	0.324	69.1	49.5	94.3	101	13	2.38	11.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.45236441790264	-0.19424077825773	1.4245620368357	5.355799053624	-100	-100	-100
C68515480	 68515-48-0	1,2-Benzenedicarboxylic acid, di-C8-10-branched alkyl esters, C9-rich; Di(C8-10, C9 rich) branched alkyl phthalates	Di(isononyl) phthalate branched		phthalate	Plastics	125	2	0.016	2	0.016	5	0	0	5.56	5.6	5.6	0.041	3	0.29	0	8.9	0.055	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.56273737576478	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	11.4	10.8	6.57	10.1	7.08	1.91	0.417	0.502	9.6	7.29	0.906	2.14	23.5	15.4	6.47	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C68515491	 68515-49-1	1,2-Benzenedicarboxylic acid, di-C9-11-branched alkyl esters, C10-rich	1,2-Benzenedicarboxylic acid, di-C9-11-branched alkyl esters, C10-rich		phthalate	Plastics	632	4	0.0063	4	0.0063	23	0	0	4.88	5.8	5.4	0.52	3	0.29	-0.053	9.6	0.92	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.56273737576478	NA	8.243	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.96	1.83	3.99	1.02	1	0.355	1.5	0.272	9.55	5.04	3.06	2.51	8.02	14.5	5.66	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C68515753	 68515-75-3	Hexanedioic acid, di-C7-9-branched and linear alkyl esters	Adipic acid heptylnonyl ester		carboxylate di	Plasticizer	125	3	0.024	3	0.024	5	0	0	4.07	4.1	4.1	0.022	3	0.29	-0.26	3.8	0.038	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0806	0	0	0	0	0	0	0	0	0	0	2.87e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0806	0	0	0	0	0	0	0	0	0	0	1.44472656906263	-5	6.74	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.43	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.734	1.05	1.99	1.92	1.32	1.17	0.338	0.376	18.7	6.16	2.24	2.48	11.1	10.9	13.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C68555862	 68555-86-2	Benzenesulfonic acid, 4-[[5-methoxy-4-[(4-methoxyphenyl)azo]-2-methylphenyl]azo]-, sodium salt; C.I. 26501	Acid orange 156		phenyl sulfuric acid dye	Dye	125	18	0.14	18	0.14	5	1	0.2	3.85	7.5	4.7	0.31	3	0.29	1.9	15	3.7	4.5	4.5	0	0	0	0	0	0.0344	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0225	0.00345	0	0	0	0	0	0	0	0	0	0.00202	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0012	0.000778	0	0	0	0	0	0	0	0	0	4.88919946434984	-5	3.308	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0344	0.0344	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.8	21.7	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.669	0.698	1.23	1.3	0.552	0.297	0.148	0.243	32.2	19.2	1.52	9.32	3.98	2.96	11	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.20075459945779	-100	-100	-100	-100	-100	-100
C68609972	 68609-97-2	Oxirane, mono[(C12-14-C12-14-Alkyl glycidyl ether (alkyloxy)methyl] derivs.)	C12-14-Alkyl glycidyl ether		ether epoxide	Chemical Intermediate	125	7	0.056	7	0.056	5	1	0.2	4.16	5	4.4	0.3	3	0.29	0.84	7	0.87	4.2	4.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.34036948851949	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.63	3.61	8.11	12.9	9.28	14.6	4.57	0.537	15.6	5.22	1.4	1.32	8.21	5.83	12.9	NA	NA	NA	100	100	100	100	100	100	100	100	126	377	144	173	88.5	144	173	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C68694111	 68694-11-1	Triflumizole	Triflumizole		conazole (imidazoles)	Fungicide	737	117	0.16	25	0.034	24	16	0.67	3.75	7.7	4.6	0.17	4.6	0.29	1.5	11	3.9	4.1	4.7	0	0	0	0	0	0	0	0	0.000341	0	0	0	0	0	0	0	0	0	0	0	0	0.28	0	0	0	0	0	0	0	0	0	3.74e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.131	0	0	0	0	0	44.6	0	0	22.3	0.0079155691111431	-5	4.31	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.000341	0.000341	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.95	1e+06	1e+06	1e+06	43.3	55.2	NA	NA	NA	7.56	1.19	3.04	6.36	14.2	5.3	4.77	7.92	10.6	18.9	13	2.49	14.6	70	80.7	NA	NA	NA	100	100	100	100	100	100	100	100	14	14	76.6	41.1	6.25	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.389031072451924	0.0285460733646301
C68917180	 68917-18-0	Cornmint oil	Cornmint oil		oil	Natural product	125	5	0.04	5	0.04	5	0	0	4.46	5.7	4.8	0.28	3	0.29	1.1	9.2	1.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00148	0	0	0	0	0	0	0	0	0	0	1.51e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00148	0	0	0	0	0	0	0	0	0	0	0	6.01578098220411	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	33	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.642	0.657	3.31	0.403	1.19	2.02	0.495	0.41	40.7	11.9	4.22	22.2	4.14	3.69	11	NA	NA	NA	50	50	50	50	50	50	50	50	100	100	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.01578098220411	-100	-100	-100	-100	-100	-100
C6893023	 6893-02-3	3,5,3'-Triiodothyronine (T3) (Triiodothyronine) (Liothyronine) (3,3',5-Triiodo-L- thyronine)	3,5,3'-Triiodothyronine	THRB	phenol-phenyl [O] iodo carboxylic acid	Pharmaceutical	582	48	0.082	48	0.082	19	1	0.053	4.24	8.9	5	0.44	3	0.29	2.9	20	4.7	5	5	0.136	0	0.00292	0	0	0.0251	0	0	0	0	0.0466	0	0	0	0	0	0	0	0	0	0.00136	0.000883	0.00566	0	0	0	0.136	0	0.00292	0	0	0.0251	0	0	0	0	0.0466	0	0	0	0	0	0	0	0	0	0.00136	0.000883	0.00566	0	0	0	NA	NA	NA	NA	NA	13.9777253908316	6.859186343384	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	6	0.136	0	1	1	0	1	1	1	1	23 ER Agonist	0	0	1e+06	7.52	10.8	1e+06	1e+06	42.1	1e+06	1e+06	1e+06	1e+06	1e+06	6.15	8.41	5.18	1e+06	20.4	21.1	1e+06	NA	80.9	59.7	11.9	11.2	25.2	14.5	3.9	4.6	3.53	5.9	63.6	82.9	35.2	27.8	123	62.8	40.1	NA	40	40	100	100	100	100	100	100	100	100	160	160	38.3	46	64	38.3	46	-100	6.65398301268685	6.11657439053423	-100	-100	5.2318579834225	-100	-100	-100	-100	-100	8.02551656796104	7.31383784242776	8.89578358650831	-100	5.82527785084314	6.81065951268818	-100
C68959206	 68959-20-6	N,N-Didecyl-N-methyl-3-(trimethoxysilyl)propanaminium chloride	N,N-Didecyl-N-methyl-3-(trimethoxysilyl)propanaminium chloride		quaternary ammonium oxide	Microbiocide	125	16	0.13	3	0.024	5	5	1	4.26	6.7	4.9	0.64	4.5	0.29	1.3	7.5	2.4	4.3	4.9	0.00764	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0437	0	0	0	0	0	0	0.0428	0	0	0	0	0	0	0	9.53e-06	0	3.44e-05	0	0	0	0	0	0	0	0	0.0106	0	0	0	8.93e-05	0	0	0.000859	0	0	0	0	0	0	0	0	0.000325014304198525	1.06141723199388	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.00764	0	0	1	1	0	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.76	1e+06	1e+06	54.4	35.2	1e+06	1e+06	43.1	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.29	2.53	6.38	25.5	7.04	11.5	56.6	81.2	7.65	5.21	24.3	11.6	4.46	3.33	5.92	NA	NA	NA	100	100	100	100	100	100	100	100	200	7.41	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	3.38767091017332	-100	-100	-0.229075920583618	0.417213065960168	-100	-100	0.669860872425646	-100	-100	-100	-100
C69090	 69-09-0	Chlorpromazine hydrochloride	Chlorpromazine hydrochloride	DRD1 DRD2 DRD3 HTR2A HTR1A HRH1 ADRA1A ADRA2A	phenyl halide amine	Pharmaceutical	632	133	0.21	37	0.059	23	18	0.78	3.84	8.1	4.7	0.32	4.6	0.29	1.4	12	4.3	4.3	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00406	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00195983583350021	0.159806576343174	5.18	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	43.8	1e+06	NA	NA	NA	1.07	0.329	1.85	3.77	1.15	1.08	1.14	0.473	2.4	1.01	0.901	4.59	0.358	71.2	44.7	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	200	76.7	41.1	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.159806576343174	-100
C69658	 69-65-8	D-Mannitol	D-Mannitol		sugar alcohol	Sweetening Agents	632	2	0.0032	2	0.0032	23	1	0.043	4.46	5.1	4.8	0.5	3	0.29	-4e-15	7.3	0.67	4.6	4.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.15663282651351	NA	-3.07	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.06	0.194	14.2	1.64	3.18	0.593	0.489	0.141	5	3.29	2.73	22.8	3.86	4.02	15.1	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C69727	 69-72-7	Salicyclic acid (SA) (Benzoic acid, 2-hydroxy-)	Salicylic acid		phenol carboxylic acid	Natural product	125	2	0.016	2	0.016	5	0	0	4.3	6	5.1	1.2	3	0.29	1.7e-15	10	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.7491890933867	5.52386294518599	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	50.2	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.44	0.41	1.23	1.25	2.13	2.66	1.05	0.941	4.15	5.8	16.7	2.36	6.34	6.42	23.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	77.9	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.52386294518599	-100	-100	-100	-100
C69749	 69-74-9	Cytarabine hydrochloride	Cytarabine hydrochloride	DNA	stavudine-like	Pharmaceutical	632	17	0.027	6	0.0095	23	9	0.39	4.19	7.2	5.5	1.4	5.4	0.29	-0.059	6.2	3	4.5	6.4	0.0262	0	0	0	0	0.133	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0872	0	0.00274	0	0	0	0	0	0	0	0.000165	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.064	0	0.00274	0	0	26.2	0	0	0	8.72	0.000823252006591571	-1.74773048493044	-1.938	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.133	0.1068	0	0	0	1	1	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41	7.32	1e+06	28.5	1e+06	1e+06	1e+06	NA	NA	NA	0.48	2.02	6.89	0.427	7.21	0.548	21.8	3.06	47.9	89.6	1.83	55.7	11.9	3.93	15.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-2.670734703034	-0.90228968388728	-100	-1.67016706787005	-100	-100	-100
C6915157	 6915-15-7	2-Hydroxybutanedioic acid; 2-Hydroxy-succinic acid	Malic acid		alcohol sec carboxylic acid di	Chemical reagent/Natural product	632	5	0.0079	5	0.0079	23	0	0	4.25	5.2	5	0.4	3	0.29	-0.33	7.6	0.99	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.99329777204709	NA	-0.458	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.908	1.65	2.28	2.41	0.753	1.1	2.39	0.257	3.25	6.96	0.859	2.54	11.1	5.16	2.57	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C692864	 692-86-4	Ethyl undec-10-enoate	Ethyl undecylenate		carboxylate ene	flavor and fragrance agent	125	3	0.024	3	0.024	5	0	0	3.98	4.1	4.1	0.0084	3	0.29	-0.7	3.8	0.13	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.79496662294562	NA	4.198	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.34	2.77	6.04	0.572	2.27	0.517	0.173	0.212	13.5	8.34	1.04	1.99	10.7	2.32	4.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C6923224	 6923-22-4	Monocrotophos (Phosphoric acid, dimethyl 1-methyl-3-(methylamino)-3-oxo-1-propenyl ester, (E)-)	Monocrotophos	ACHE	phosphate alkyl ene amide	Insecticide	736	5	0.0068	5	0.0068	24	0	0	4.48	5.8	5	0.79	3	0.29	-0.00058	9.7	1.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.85504301340392e-09	NA	0.21	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.4	0.137	4.56	1.25	0.861	0.565	6.67	0.485	11.8	4.41	3.26	5.05	11.8	3.75	7.85	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C69327760	 69327-76-0	Buprofezin (4H-1,3,5-Thiadiazin-4-one, 2-{(1,1-dimethylethyl)imino}tetrahydro-3-(1-methylethyl)-5-phenyl-)	Buprofezin		benzimidazolyl carbamate	Insecticide	736	68	0.092	8	0.011	24	18	0.75	3.85	5.9	4.7	0.18	4.5	0.29	1	4.6	2	3.7	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.166	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0274	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000456895814640673	0.885215369493919	4.808	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	1	0	0	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	16.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47.9	1e+06	NA	NA	NA	0.168	0.594	11.2	1.18	36.1	1.18	0.123	6.08	16	5.64	1.71	6.52	23.2	66.3	39	NA	NA	NA	100	100	100	100	100	100	100	100	10	10	76.7	41.1	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	1.38193760051735	-100	-100	-100	-100	-100	-100	-100	-100	0.388493138470488	-100
C69377817	 69377-81-7	Fluroxypyr (Acetic acid, ((4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy)-)	Fluroxypyr		pyridine alkoxy carboxylic acid halide	Herbicide	736	10	0.014	10	0.014	24	1	0.042	4.3	6.1	5.4	0.84	3	0.29	-0.19	10	1.8	5.4	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.16955099190808	NA	1.651	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.0157	1.25	3.63	2.68	2.38	4.31	1.46	0.118	5.4	5.32	1.69	4.87	2.04	8.61	9.17	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C695067	 695-06-7	2(3H)-Furanone, 5-ethyldihydro-; 5-Ethyldihydrofuran-2(3H)-one	gamma-Caprolactone		olide	inert in non-food pesticides/Flavoring agent	125	2	0.016	2	0.016	5	0	0	4.3	6.2	5.3	1.4	3	0.29	0	11	1.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.108	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.108	0	0	0	0	0	0	0	1.32035711321196	5.52682333748226	0.426	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	50.1	1e+06	1e+06	1e+06	NA	NA	NA	1.12	0.441	1.81	2.63	0.629	2.01	0.0959	0.142	8.26	0.352	2.71	43.3	11	5.18	5.92	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	85.1	102	100	85.1	102	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.52682333748226	-100	-100	-100
C69655056	 69655-05-6	2',3'-Dideoxyinosine	ddI; Didanosine	HIV Reverse Transcriptase	stavudine-like	Pharmaceutical	632	4	0.0063	4	0.0063	23	1	0.043	4.61	7.2	5.9	0.98	3	0.29	-0.073	14	2.6	5.8	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0190434538486842	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.36	0.585	4.8	3.24	1.85	0.562	1.01	0.173	0.477	5.51	1.36	10.1	20	5.36	5.53	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C69806402	 69806-40-2	Haloxyfop-methyl (Propanoic acid, 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-, methyl ester)	Haloxyfop-methyl	ACACA	pyridine alkoxy carboxylic acid halide	Herbicide	125	15	0.12	15	0.12	5	1	0.2	3.95	6.9	4.3	0.28	3	0.29	2.6	13	2.9	4.1	4.1	0	0.0289	0.223	0	0	0	0	0	0	0	0	0.223	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0134	0.223	0	0	0	0	0	0	0	0	0.223	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.57399773108892	9.69224775097062	4.634	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.223	0.223	1	0	0	0	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	0.135	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	21.8	1e+06	NA	NA	98.1	0.31	0.679	2.62	5.48	0.462	0.543	0.408	0.332	11.3	3.13	0.402	1.71	-7.43	46.8	4.71	NA	NA	50	100	100	100	100	100	100	100	100	200	200	76.7	92	100	77.5	92	-100	-100	12.6222899574255	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.76220554451574	-100
C69806504	 69806-50-4	Fluazifop-butyl	Fluazifop-butyl	ACACA	phenyl-pyradine [O] alkoxy carboxylate halide	Herbicide	736	7	0.0095	7	0.0095	24	0	0	4.29	5	4.6	0.35	3	0.29	0.035	6.9	0.72	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.71823069367781	NA	5.18	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.36	0.307	5.73	0.701	5.78	0.979	7.29	0.679	4.78	13.5	1.31	3.77	27.2	23	19	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C70553	 70-55-3	4-Toluenesulfonamide (Benzenesulfonamide, 4-methyl-)	4-Toluenesulfonamide		phenyl sulfonamide	Fungus growth regulator/plasticizer/Chemical intermediate (pesticides)	125	1	0.008	1	0.008	5	0	0	6.41	6.4	6.4	0	3	0.29	NA	12	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.8	0	5.09968262911441	11.7078295362744	0.13	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.388	1e+06	1e+06	NA	NA	NA	1.54	0.0241	0.285	1.75	3.5	1.57	0.506	0	7.14	2.93	1.14	0.786	34.3	4.68	7.28	NA	NA	NA	100	100	100	100	100	100	100	100	199	199	76.3	91.5	99.5	76.3	91.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	11.7078295362744	-100	-100
C7011838	 7011-83-8	2(3H)-Furanone, 5-hexyldihydro-5-methyl- (gamma-Methyl-gamma-decanolactone)	2(3H)-Furanone, 5-hexyldihydro-5-methyl-		olide	flavor and fragrance agent	125	4	0.032	4	0.032	5	0	0	4.06	4.5	4.4	0.034	3	0.29	-1.1	5	0.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.36585929694894	NA	2.319	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.744	0.288	0.963	1.01	0.575	1.02	0.6	0.117	17.5	5.58	1.3	8.03	3	4.95	20.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C705602	 705-60-2	(2-Nitro-1-propenyl)benzene	(2-Nitro-1-propenyl)benzene		phenyl nitro	Unknown	125	21	0.17	0	0	5	3	0.6	4.26	5.5	4.9	0.49	4.8	0.29	-0.074	2.3	1.3	4.2	5.4	0.00546	0	0	0	0.0735	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00473	0.0143	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.71139742694892	-5	1.851	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0735	0.06804	0	0	1	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20.6	18.8	13.7	1e+06	1e+06	1e+06	1e+06	54.8	1e+06	NA	NA	NA	0.46	0.215	1.35	0.698	0.0309	0.212	115	96.8	28.1	5.07	7.14	7.28	1.35	105	49.6	NA	NA	NA	100	100	100	100	100	100	30	30	200	200	76.7	41.1	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.018296429871251	0.117450106297897	-100	-100	-100	-100	-100	-0.9176108499832	-100
C70568604	 70568-60-4	4-Butylcyclohexanol (4-n-butylcyclohexanol)	4-Butylcyclohexanol		alcohol sec alkane cyclo	Chemical Intermediate	125	1	0.008	1	0.008	5	0	0	4.37	4.4	4.4	0	3	0.29	NA	4.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0488	0	0	0	0	0	0	0	0	0	0	6.16e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0488	0	0	0	0	0	0	0	0	0	0	10.3457483109253	5.72055979002977	2.508	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	30	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.85	0.796	18	4.15	3.73	6.97	0.641	0.371	27.8	17.1	1.85	9.44	11.7	1.42	4.37	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.72055979002977	-100	-100	-100	-100	-100	-100
C706149	 706-14-9	5-Hexyldihydro-2(3H)-furanone	gamma-Decanolactone		olide	flavor and fragrance agent	125	2	0.016	2	0.016	5	0	0	3.93	5.7	4.8	1.3	3	0.29	-7.6e-16	9.3	1.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.35532480271093	NA	2.072	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.932	2.4	2.13	0.957	0.416	1.78	13	0.296	6.15	5.3	3.87	5.48	5.16	5.22	8.2	NA	NA	NA	100	100	100	100	100	100	100	100	68	204	78.2	93.8	102	78.2	93.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C7080504	 7080-50-4	Chloramine-T trihydrate	Chloramine-T trihydrate		phenyl sulfonamide	Biocide/chemical reactant	125	4	0.032	4	0.032	5	0	0	4.04	4.5	4.2	0.14	3	0.29	0.53	5	0.43	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.142	0	0	0	0	0	0	0	0	4.51e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.142	0	0	0	0	0	0	0	5.20051180905253	5.1196980431315	1.123	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	1	0	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.8	58.6	1e+06	1e+06	1e+06	33.7	1e+06	1e+06	1e+06	NA	NA	NA	5.42	5.1	1.54	2.06	4.44	3.14	29.3	25.6	6.25	5.03	1.37	36.2	-18.6	4.29	2.68	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	96.4	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.50266997773038	4.74090814306588	-100	-100	-100	6.11551600859825	-100	-100	-100
C709988	 709-98-8	Propanil (3,4-DCPA)(Stam)	Propanil		phenyl amide halide	Herbicide	737	30	0.041	1	0.0014	24	4	0.17	4.13	8	4.9	0.42	4.9	0.29	2.6	11	3.9	4.5	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000742348680247964	NA	2.196	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.07	0.124	1.03	2.54	1.08	0.563	0.222	0.402	8.85	9.21	1.48	4.99	13.5	6.28	37.6	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C71238	 71-23-8	1-Propanol (n-propanol)	1-Propanol		alcohol pri	Solvent/antiseptic/Chemical intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.00129941056734	NA	0.25	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.09	2.45	1.02	0.186	3.03	0.587	0.389	0.413	2.3	2.21	2.06	1.94	20.4	3.3	3.11	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C712505	 712-50-5	Cyclohexylphenylketone	Cyclohexylphenylketone		phenyl ketone	Fragrance agent	582	19	0.033	19	0.033	19	0	0	3.99	9.4	4.6	0.29	3	0.29	2.1	22	5.4	NA	NA	0.131	0	0	0	0	0.0186	0	0	0	0	0	0	0	0	0.00617	0	0	0	0	0	0	0	0	0.12	0	0	0.131	0	0	0	0	0.0186	0	0	0	0	0	0	0	0	0.00617	0	0	0	0	0	0	0	0	0.12	0	0	0	0	0	13.5	0	15.7094657740132	7.12225498139221	3.043	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	4	0.131	0	0	1	0	1	1	1	0	23 ER Agonist	0	0	1e+06	1e+06	1e+06	39.4	1e+06	36	1e+06	41.4	1e+06	1e+06	1e+06	18.5	17.1	1e+06	0.135	9.42	1e+06	1e+06	NA	NA	NA	28.2	0.671	95.5	16.7	52.9	6.61	9.89	0.412	62	60.6	8.41	88.4	34.9	4.59	14.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	1.37	41.1	100	76.7	92	-100	-100	-100	5.3302625307293	-100	5.46424631654928	-100	5.25675067127539	-100	-100	-100	5.90152183110684	6.61987160294568	-100	14.3106759187718	6.97245599836719	-100	-100
C71283802	 71283-80-2	Fenoxaprop-P-ethyl (Propanoic acid, 2-{4-{(6-chloro-2-benzoxazolyl)oxy}phenoxy}-, ethyl ester, (R)-)	Fenoxaprop-P-ethyl	ACACA	aryloxyphenoxypropionic	Herbicide	129	10	0.078	10	0.078	5	1	0.2	4.02	6.4	4.3	0.32	3	0.29	2.2	12	2.4	4.2	4.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.255	0	0	0	0	0	0	0	0	0	5.78e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.109	0	0	0	0	12.1	0	0.845459056643105	9.41581299861971	3.903	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	0	0	1	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.39	17	1e+06	NA	NA	NA	4.7	0.542	1.08	7.01	3.83	5.37	6.92	0.611	4.04	1.58	1.46	6.34	27.8	51.4	6.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	11.7001964282278	7.13142956901162	-100
C71526073	 71526-07-3	2,2-Dichloro-1-(1-oxa-4-azaspiro[4.5]dec-4-yl)ethanone (1-Oxa-4-azaspiro[4.5]decane, 4-(dichloroacetyl)-)	2,2-Dichloro-1-(1-oxa-4-azaspiro[4.5]dec-4-yl)ethanone		benoxacor-like	Herbicide Safener	125	3	0.024	3	0.024	5	1	0.2	4.2	4.9	4.3	0.18	3	0.29	0.62	6.4	0.67	4.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.67993862154321e-05	NA	2.141	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.659	0.802	2.94	1.49	1.55	1.66	0.148	0.0728	4.24	1.72	1.27	3.16	5.7	6.82	15	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C717748	 717-74-8	1,3,5-Triisopropylbenzene	1,3,5-Triisopropylbenzene		phenyl alkyl	Chemical Intermediate	125	15	0.12	15	0.12	5	1	0.2	3.84	6.3	4	0.29	3	0.29	1.5	11	2.4	4.1	4.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0818	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00583	0	0	0	0	0	0	0	0	0	0	12.4275917571435	-5	6.248	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	54.7	143	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.2	0.842	10.2	3.17	5.6	0.797	0.67	0.338	34.4	19.6	1.35	2.87	0.854	3.75	8.89	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.27617305411679	-100	-100	-100	-100	-100	-100
C7173515	 7173-51-5	Didecyl dimethyl ammonium chloride (1-Decanaminium, N-decyl-N,N-dimethyl-, chloride) (DDAC)	Didecyldimethylammonium chloride		quaternary ammonium salt	Bactericide	633	166	0.26	1	0.0016	23	19	0.83	3.88	6.5	5.2	0.32	5.3	0.29	-0.29	4	2.6	4.4	6.3	0.00297	0.088	0.000107	0	0.012	0	0	0	0	0	0	0.077	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.22e-06	0	0	0	0	0	0	0	0	0.016	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14	6.25	0	10.1	0.00102364736802805	-1.78645685508656	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.088	0.08503	1	0	1	0	0	0	1	11 BAI low Z	1	0	1e+06	29.8	5.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	16	12.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47	NA	85.5	60.4	2	-0.103	1.83	1.43	2.99	-1	86.7	105	8.11	5	8.27	2.11	13.6	9.57	90.6	NA	50	50	100	100	100	100	100	100	100	100	22.2	66.7	76.7	41.1	0.975	34.3	92	-100	-3.36961318682886	-0.913962158796437	-100	-100	-100	-100	-100	-100	-1.31115511269436	-0.979868108651702	-100	-100	-100	-100	-100	-100	-2.35768570846146
C71751412	 71751-41-2	Abamectin (Avermectin B1)	Abamectin	GABRAx [ GABRA1 ]	mectin	Insecticide	737	126	0.17	3	0.0041	24	19	0.79	3.83	6.3	5.1	0.27	5	0.29	-0.07	4.4	2.5	4.6	5.3	0	0	0	0	0	0	0	0	0.0432	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.153	0	0	0	0	0	0	0	0	0	3.24e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0616	0	0	0	0	0	0	6.80655280756052	0.82421787401376	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0432	0.0432	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.18	29.6	NA	NA	NA	3.1	1.26	2.9	0.459	6.12	0.634	5.11	5.27	2.77	7.69	1.03	9.28	4.55	80.6	85.8	NA	NA	NA	100	100	100	100	100	100	100	100	3.5	3.5	38.3	46	2.29	44.9	53.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.27727821791493	-0.62884246988741
C72208	 72-20-8	Endrin	Endrin	Ion channel	polychloro-bicycle epoxide	Insecticide	632	21	0.033	0	0	23	9	0.39	4.45	5.8	5.1	0.22	5.1	0.29	-0.25	2.3	1.3	4.9	5.3	0	0	0	0	0	0.0138	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.111	0	0	0	0	0	0	0	0	0	2.93e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00661	0	0	0	0	0	0	0	0	0	15.4085236422157	-1.05417595607625	5.63	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0138	0.0138	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	32.6	15.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.98	0.458	15.4	10.8	19	16.3	13.4	0.994	27.4	41	7.76	18.2	49.9	3.76	7.02	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.04337055244444	-1.06498135970805	-100	-100	-100	-100	-100
C72333	 72-33-3	Mestranol	Mestranol	ESR1	steroid E	Pharmaceutical	125	27	0.22	27	0.22	5	1	0.2	3.95	8.9	5.7	1.7	3	0.29	0.47	20	5	4.6	4.6	0.858	0	0.00274	0	0	0	0.0065	0.0122	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00212	0	0	0.561	0	0.00274	0	0	0	0.0065	0.0122	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00212	0	0	55.2	0	0	62.1	39.1	21.5895831458416	13.3673928733611	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	15	6	0.858	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	0.0302	0.0229	1e+06	4.54	1.75	1	1.93	4.2	3.17	0.1	0.106	0.0634	0.091	0.0515	0.00114	0.00519	1e+06	1e+06	86.9	102	NA	260	157	165	156	112	80.5	113	102	102	116	78.9	114	150	9.27	19.4	50	50	NA	100	100	100	100	100	100	100	100	7.41	66.7	38.3	92	25	38.3	46	14.8454330465003	15.2562393390969	-100	8.53832213838212	9.95364253414625	10.7844684159977	9.80829038808017	8.65388991560613	9.07159668401121	14.2029697014647	14.1164615685273	15.1738230982247	14.8526979151323	15.7414094318967	21.3986953374026	18.1129535859469	-100	-100
C72435	 72-43-5	Methoxychlor (MXC) (1,1,1-trichloro-2,2-bis(p-methoxyphenyl)ethane) (p,p'- Methoxychlor)	Methoxychlor	Ion channel Na	phenyl-phenyl [C] alkoxy halide	Insecticide	737	77	0.1	2	0.0027	24	14	0.58	3.74	6.7	4.8	0.22	4.7	0.29	0.76	6.8	3	3.9	5.1	0.421	0	0	0	0.00569	0.0716	0	0.00463	0	0	0	0	0	0	0.00502	0.00174	0.00395	0	0	0	0.00808	0.00951	0	0.00571	0	0	0.133	0	0	0	0.00569	0.0716	0	0.00463	0	0	0	0	0	0	0.00502	0.00174	0.00395	0	0	0	0.00808	0.00951	0	0.00571	0	0	44.2	0	0	30.1	24.8	19.6571211162172	2.17018485458869	5.729	16	15	-0.022	6	6	1.74	0	0	-10000	4	4	-1.4	14	6	0.421	0	0	1	1	1	1	1	1	23 ER Agonist	0	0	1e+06	1e+06	1e+06	12.2	11.6	11.7	7.18	5.41	3.52	2.73	3.21	1.3	5.17	5.62	5.04	4.78	46.9	1e+06	NA	NA	NA	98.9	79.7	222	159	88	61.9	95.9	91.1	75.2	98.6	17	55	64.1	61.3	9.29	NA	NA	NA	100	100	100	100	100	100	100	100	199	199	76.7	41.1	24.9	76.7	92	-100	-100	-100	1.23769018996302	1.31256166310652	1.29981792610743	2.02475015444233	2.44497687433665	3.0830558699418	3.46039009802283	3.21992456323279	3.264858039956	1.05113885103095	2.9416904815172	3.10340534826103	2.14656937533086	-0.2082414710077	-100
C72548	 72-54-8	p,p'-DDD (Tetrachlorodiphenylethane) (TDE) (Rhothane)	p,p'-DDD	Ion channel Na	phenyl-phenyl [C] chloro	Insecticide	632	100	0.16	3	0.0047	23	15	0.65	3.72	5.9	4.6	0.25	4.6	0.29	0.38	4.5	2.2	3.8	5	0.013	0	0	0	0	0.0817	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000339	0.0435	0	0	0	0	0	0	0	0	0	0.0177	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000339	0.0298	0	0	0	0	0	0	0	0	0	9.72882339501537	0.740388453644392	NA	7	5	-2	1	1	-4	0	0	-10000	0	0	-10000	5	4	0.0817	0.0687	0	1	1	1	1	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	38.6	1e+06	1e+06	1e+06	13.4	1e+06	14.5	17.7	49.1	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.8	0.829	43.4	3.21	24.3	7.28	48.6	22.8	81.1	84.4	24.4	25	8.63	16.1	30.8	NA	NA	NA	100	100	100	100	100	100	30	100	200	200	77.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	0.018944678948284	-100	-100	-100	1.58968621740818	-100	0.878325671315133	1.0000021632809	0.214983537269465	-100	-100	-100	-100
C72559	 72-55-9	p,p'-Dichlorodiphenyl dichloroethylene; 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethene	p,p'-DDE	Ion channel Na	phenyl-phenyl [C] chloro	Degradate of DDT ( CASRN 50-29-3)	637	79	0.12	0	0	23	14	0.61	4.02	5.1	4.6	0.13	4.6	0.29	-0.42	1.7	1.1	4	4.9	0.093	0	0	0.0755	0	0.0658	0	0	0	0	0	0	0	0	0	0	0.0135	0.000579	0	0	0.0192	0.0016	0	0	0	0	0.00486	0	0	0.00381	0	0.0636	0	0	0	0	0	0	0	0	0	2.54e-05	0.0135	0.000579	0	0	0.0192	0.0016	0	0	0	0	24.7	0	0	0	8.24	8.22697785213748	1.07157057174207	6.868	7	5	-1.377	1	1	-3.523	0	0	-10000	0	0	-10000	7	2	0.093	0	0	1	0	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	48.9	1e+06	37.6	13.5	17.3	12	1e+06	1e+06	4.6	15.5	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	59.6	3	165	54.3	55.3	41.3	21.7	5.45	51.1	59.8	4.11	19.9	20.1	3.81	11.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	6.25	76.7	92	-100	-100	-100	-0.446094752742225	-100	-0.055971919014544	1.46476231311571	1.09654755870946	1.63962727685697	-100	-100	2.77186202575464	1.03026149951447	-100	-100	-100	-100	-100
C7212444	 7212-44-4	Nerolidol (3-hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene)	Nerolidol		alcohol ter ene	flavor and fragrance agent	125	29	0.23	29	0.23	5	1	0.2	3.83	5	4	0.21	3	0.29	1.5	6.9	1.2	4	4	0	0	0	0	0	0.0874	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0315	0	0	0	0	0	0	0	0	0	0	0.0138	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0408	0	0	0	0	0	0	0	0	0	0	6.53402453904537	6.6290870483704	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0874	0.0874	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	7.81	50.7	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.19	0.359	6.08	1.53	16.9	0.808	9.08	3.84	33.4	27.7	0.734	7.75	1.21	5.92	4.04	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.96123656086176	5.29693753587904	-100	-100	-100	-100	-100
C72178020	 72178-02-0	Fomesafen	Fomesafen	PPO	phenyl-phenyl [O] nitro halide sulfonamide	Herbicide	632	10	0.016	10	0.016	23	0	0	4.32	5.9	4.8	0.38	3	0.29	0.9	9.9	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0416	0	0	0	0	0	0	0	0	0	5.73e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0416	0	0	0	0	0	0	0	0	0	3.11195561925519	-5	3.062	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.4	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.221	0.6	2.2	0.997	1.19	0.769	0.992	0.0447	5.63	20.2	1.43	3.72	3.59	11.6	6.23	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C72490018	 72490-01-8	Fenoxycarb	Fenoxycarb		phenyl-phenyl [O] alkoxy carbamate	Insecticide	736	44	0.06	2	0.0027	24	11	0.46	3.82	6.4	4.7	0.27	4.7	0.29	1.2	5.9	2.6	3.9	5.1	0	0	0	0	0	0.046	0	0	0.00018	0	0	0	0	0	0	0	0	0	0	0	0	0.00176	0	0	0.035	0	0	0	0	0	0	0	0	0	3.11e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0255	0	0	35.5	0	0	17.7	3.06506278326919	-5	4.299	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.046	0.046	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.6	9.39	1e+06	1e+06	1e+06	22.1	47.7	NA	NA	NA	0.575	0.0391	10.6	0.839	9.81	0.522	0.986	1.08	41.2	19.7	10.5	14.2	3.89	36.6	78.1	NA	NA	NA	100	100	100	100	100	100	100	100	100	33	76.7	41.1	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.58073522587112	-100	-100	-100	-100	0.957076735783027	-0.18513378488113
C725228455	 725228-45-5	A002195638	AVE5638	TPSAB1	Pharma Class 4.58	Pharmaceutical	633	175	0.28	16	0.025	23	19	0.83	3.76	7	4.9	0.31	4.8	0.29	1.4	7.5	3.3	4.3	6	0.00967	0	0	0	0	0.0754	0	0	0	0	0	0	0	0	0	0.00904	0	0	0	0	0.0166	0.0755	0	0	0	0	0	0	0	0	0	2.18e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0371	0	0	0	0	0	0	0	0	0	2.76253802741004	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.0754	0.06573	0	1	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.29	1e+06	1e+06	1e+06	1e+06	11.6	0.998	1e+06	1e+06	1e+06	48.7	1e+06	NA	NA	NA	0.355	3.45	0.238	28.9	-0.362	11.9	0.947	0.639	69.8	18.7	8.95	2.39	4.7	94.6	42	NA	NA	NA	100	100	100	100	100	100	100	100	22	7.4	76.7	41.1	6.25	76.7	92	-100	-100	-100	-100	-100	-100	1.990337299736	-100	-100	-100	-100	1.15378924481835	-100	-100	-100	-100	-0.75209610616135	-100
C7287196	 7287-19-6	Prometryn	Prometryn		triazine amine	Herbicide	736	20	0.027	20	0.027	24	1	0.042	4.28	6.8	5.1	0.64	3	0.29	0.86	13	2.5	5.8	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.80234732157482e-11	NA	3.718	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.207	1.01	2.81	1.71	1.27	2.91	0.325	0.0925	7	11.6	1.91	5.3	11.3	15.6	13.2	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C73223	 73-22-3	l-Tryptophan	l-Tryptophan		amino acid	Dietary supplement/natural product	632	5	0.0079	5	0.0079	23	0	0	4.35	5.2	4.8	0.37	3	0.29	-0.069	7.5	0.83	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.11777351023276	NA	-1.06	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.615	0.138	1.01	0.374	0.574	1.33	0.154	0.186	7.77	3.03	1.04	3.51	9.58	3.04	3.61	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C73314	 73-31-4	Melatonin	Melatonin	MTNR1A	Pharma Class 3.172	Natural product/Pharmaceutical	125	2	0.016	2	0.016	5	0	0	4.56	4.7	4.6	0.12	3	0.29	1.7e-14	5.9	0.16	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.114	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.114	0	0	0	0	0	0	0	0	0	0	2.46545744540825	6.38465572161552	1.68	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.579	5.83	2.22	11.8	1.62	2.06	0.286	0.0701	27.7	5.88	2.8	3.77	24.8	5.26	7.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.38465572161552	-100	-100	-100	-100	-100	-100
C732116	 732-11-6	Phosmet	Phosmet	ACHE	isoindole thiophosphate phthalimide	Insecticide	633	12	0.019	4	0.0063	23	3	0.13	4.45	6.3	5.3	0.85	4.7	0.29	0.23	5.4	1.8	4.6	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.353259292637631	NA	2.959	1	0	-5000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.41	0.301	2.2	0.901	1.96	1.65	0.465	0.661	12.9	2.12	1.01	4.73	8.32	3.17	8.74	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C732263	 732-26-3	2,4,6-Tris(tert-butyl)phenol (Phenol, 2,4,6-tris(1,1-dimethylethyl)-) (2,4,6-tri-tert-Butylphenol)	2,4,6-Tris(tert-butyl)phenol		phenol alkyl	Plastic Auxiliary agent (antioxidant)	632	48	0.076	7	0.011	23	2	0.087	3.78	6.1	4.8	0.45	4.7	0.29	0.46	4.6	2.3	4.5	4.9	0	0	0	0.000357	0	0	0	0	0	0	0	0	0	0	0	0	0.111	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00176	0	0	0	0	0	0	0	0	0	0	0	0	0	0	22.751492724952	-0.51482774444234	5.29	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.000357	0.000357	0	1	0	0	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	49	1e+06	31.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.46	0.2	32.6	2.95	26.3	5.06	1.44	7.37	9.97	9	1.23	1.49	32	2.65	12.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-0.838109971849952	-100	-0.191545517034729	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C7378996	 7378-99-6	N,N-Dimethyloctylamine	N,N-Dimethyloctylamine		amine ter	Chemical intermediate	632	5	0.0079	5	0.0079	23	0	0	4.26	6	4.8	0.66	3	0.29	0.65	10	1.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00273324044305955	NA	2.796	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.54	0.672	4.17	0.386	2.52	0.997	8.55	0.9	11.7	13	1.88	14.3	16.6	1.53	4.43	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C7398698	 7398-69-8	Dimethyldiallylammonium chloride (2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, chloride)	Dimethyldiallylammonium chloride		quaternary ammonium salt	Chemical reactant	125	2	0.016	2	0.016	5	0	0	4.27	5	4.6	0.54	3	0.29	0	6.8	0.73	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.44e-07	0	0	0	0	0	0	0	0	0	6.16e-06	0	0	0	0	0	0	0	0	0	0	0	0	7.85	0	0	0	2.62	0	6.11687705614974	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	1	1	0	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	53.8	1e+06	1e+06	1e+06	1e+06	10	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.44	39.6	2.36	10.5	2.97	0.322	38.1	0.265	5	1.35	0.933	1.51	15.6	5.64	0.764	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	4.86778698176872	-100	-100	-100	-100	7.36596713053075	-100	-100	-100	-100	-100	-100	-100	-100
C74051802	 74051-80-2	Sethoxydim	Sethoxydim	ACACA	cyclohexene oxime	Herbicide	736	5	0.0068	5	0.0068	24	1	0.042	4.53	7.7	4.7	0.18	3	0.29	1.5	16	3.2	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.80248969134802	NA	3.729	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.54	0.34	9.4	0.61	1.2	1.67	7.08	1.56	5.63	3.4	0.749	1.91	12.3	7.93	8.74	NA	NA	NA	100	100	100	100	100	100	100	100	59	59	77	92.5	100	77	92.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C741582	 741-58-2	Bensulide	Bensulide	cyp19a1 (?)	phenyl sulfonamide thiophosphate	Herbicide	736	108	0.15	37	0.05	24	17	0.71	3.72	7.4	4.7	0.35	4.6	0.29	0.85	9.6	3.7	4.1	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.256	0	0	0	0	0	0	0	0	0	0	1.91e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0993	0	0	0	0	0	0	0	0	0	0	0.023356410656588	2.21635763975191	4.378	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.87	1e+06	1e+06	1e+06	1e+06	56	1e+06	NA	NA	NA	1.8	0.181	3.83	1.95	21.4	4.79	3.94	4.27	27	12.2	3.15	2.95	0.185	41.1	44.7	NA	NA	NA	100	100	100	100	100	100	100	100	7.19	7.19	76.7	41.1	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.5484305605552	-100	-100	-100	-100	-0.11571528105137	-100
C74115245	 74115-24-5	Clofentezine (Apollo)	Clofentezine		phenyl-phenyl [tetrazine] halide	Insecticide	736	14	0.019	2	0.0027	24	3	0.12	3.91	5.8	4.7	0.66	4.6	0.29	0.3	4.1	1.9	4	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.301	0	0	0	0	0	0	0	0	1.78e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.101	0	0	0	0	0	0	0	0.606236226130495	2.61287379206673	3.484	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.37	1e+06	1e+06	1e+06	NA	NA	NA	1.84	0.239	3.36	0.367	1.42	2.56	0.778	0.498	3.17	16.7	1.37	52	17	2.59	3.1	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.5	91.3	100	76.5	91.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.61287379206673	-100	-100	-100
C742693385	 742693-38-5	SSR504734	SSR504734	SLC6A9	Pharma Class 3.485	Pharmaceutical	632	90	0.14	5	0.0079	23	13	0.57	4.06	6.2	4.7	0.24	4.7	0.29	1.7	5.3	2.2	4.4	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24.5	0	0	12.2	1.2482524447862	-0.357867437549265	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	45.1	69.4	NA	NA	NA	0.849	0.453	1.66	8.64	3.59	5.21	3.69	0.799	9.59	10.6	3.1	19.9	4.51	37.2	58.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	22	76.7	41.1	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.0379248965704699	-0.67780997852806
C744456	 744-45-6	Diphenyl isophthalate (1,3-benzenedicarboxylic acid, diphenyl ester)	Diphenyl isophthalate		phthalate iso	Plasticizer	632	13	0.021	0	0	23	4	0.17	3.81	5.5	4.4	0.56	4.6	0.29	0.52	3	1.7	4.5	4.8	0.0281	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0074	0	0.119	0	0	0.00259	0	0	0	0	0	3.26e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00156	0	0.205	0	0	0	0	0	0	0	13.3956991677777	1.52066228845015	3.926	2	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0281	0	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.3	24.6	1e+06	3.17	1e+06	1e+06	1e+06	NA	NA	NA	1.56	3.73	1.72	8.48	3.77	11.9	3.83	0.516	26.9	58.9	2.68	76.1	34.5	6.4	1.02	NA	NA	NA	100	100	100	100	100	100	100	100	209	209	80.1	96.1	104	80.1	96.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.155640381063078	0.353386972812912	-100	4.05295951147445	-100	-100	-100
C7487947	 7487-94-7	Mercury(II) chloride	Mercuric chloride		heavy metal salt	Bactericide	633	159	0.25	30	0.047	23	20	0.87	4.27	6.8	4.8	0.37	4.7	0.29	1.3	7.1	2.5	4.3	5.9	0	0.000465	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.156	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00189	0	0	0	0	0	0	0	0	0	0	0	0	9.30456246889113e-05	0.468344265221606	NA	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	3	3	0.000465	0.000465	0	0	1	0	1	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	16.1	1e+06	1e+06	1e+06	44.8	1e+06	1e+06	28.5	1e+06	NA	NA	NA	0.795	0.59	2.65	2.04	2.21	1.43	34.8	3.5	7.01	3.76	15	3.95	5.54	35.2	5.29	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	46	1.56	38.3	9.2	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.888580490427202	-100	-100	-100	-0.0775273420921401	-100	-100	0.593979647329757	-100
C75503	 75-50-3	Trimethylamine	Trimethylamine		amine ter	Chemical reactant/Insect attractant	125	1	0.008	1	0.008	5	0	0	4.47	4.5	4.5	0	3	0.29	NA	5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	0.159	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.1	4.39	4.22	1.99	3.3	0.855	1.28	0.185	3.88	1.12	1.11	2.16	18	4.83	8.23	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C75605	 75-60-5	Dimethylarsinic acid (Cacodylic acid)	Dimethylarsinic acid		organometallic	Herbicide	736	10	0.014	10	0.014	24	1	0.042	4.14	6.1	4.4	0.24	3	0.29	1.3	10	1.9	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.253061427668272	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.6	0.22	6.08	0.614	2.88	1.52	1.02	0.25	1.57	4.33	1.56	18.7	12.3	1.37	5.36	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C75649	 75-64-9	tert-Butylamine (2-Propanamine, 2-methyl-)	tert-Butylamine		amine pri	Chemical intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.45701608617657e-06	NA	0.094	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.73	0.602	1.87	1.58	5.5	2.39	1.25	0.22	4.3	1.14	2.12	1.68	7.41	6.13	6.38	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C75865	 75-86-5	2-Hydroxy-2-methylpropanenitrile (Acetone cyanohydrin)	2-Hydroxy-2-methylpropanenitrile		alcohol ter nitrile	Chemical reactant	125	4	0.032	4	0.032	5	0	0	4.01	4.6	4.1	0.09	3	0.29	1	5.4	0.56	NA	NA	0	0	0	0	0	0.0685	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00723	0.01	0	0	0	0	0	0	0	0	0	0.0685	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00723	0.01	0	0	0	0	0	0	0	0	0	1.24182450681658	-5	0.352	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0685	0.0685	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	64.6	27.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.573	0.277	1.25	0.854	0.407	6.01	0.163	0.21	40	20.5	5.24	24.4	15.5	4.99	7.03	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.92237562752932	-100	-100	-100	-100	-100	-100
C75990	 75-99-0	Dalapon (2,2-Dichloropropanoic acid)	Dalapon		carboxylic acid halide	Herbicide	632	4	0.0063	4	0.0063	23	0	0	4.4	6	5.8	0.11	3	0.29	-1.1	10	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.642330631651352	NA	1.399	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.331	0.342	6.83	0.892	3.66	4.06	1.74	0.198	8.72	16.2	5.55	7.02	15	6.56	7.13	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C753731	 753-73-1	Stannane, dichlorodimethyl-	Dimethyltin dichloride		organometallic	Microbicide	125	6	0.048	6	0.048	5	1	0.2	4.07	4.7	4.3	0.14	3	0.29	0.67	5.9	0.65	4.1	4.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.48113434092816e-07	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.737	0.603	4.94	1.42	1.07	0.338	0.379	0.459	4.06	1.77	1.37	4.29	2.61	11.2	1.15	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C75330755	 75330-75-5	Lovastatin	Mevinolin	HMGCR	statin	Pharmaceutical	633	92	0.15	6	0.0095	23	19	0.83	3.95	6.3	4.6	0.13	4.7	0.29	1.4	5.4	2.4	4.2	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.166	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.016	0	0	0	0	0	0	0	0	0	0	7.2844169558971	0.80010762681851	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	7.66	1e+06	1e+06	1e+06	1e+06	60.3	1e+06	NA	NA	NA	1.31	1.49	13	6.56	16.2	2.37	1.58	0.606	21.4	16.6	5	21.1	1.63	50.1	6.36	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	3.9	85.4	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.2585039019879	-100	-100	-100	-100	-0.65828864835088	-100
C754916	 754-91-6	Perfluorooctanesulfonamide (PFOSA)	Perfluorooctanesulfonamide		perfluoro sulfonamide	Fluorosurfactant	632	92	0.15	3	0.0047	23	16	0.7	3.74	5.7	4.6	0.14	4.6	0.29	0.63	3.7	2	3.9	5.4	0.0383	0.000807	0	0	0.0773	0.0167	0	0	0	0	0	0	0	0	0	0	0	0	0.00952	0	0	0.0727	0	0	0.00618	0	0	0.000807	0	0	0.000949	0.00205	0	0	2.56e-07	0	0	0	0	0	0	0	0	0	0.00952	0	0	0.0608	0	0	0.00618	0	0	0	0	0	0	0.0583961492051272	0.304105712680558	3.535	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	9	5	0.0773	0.039	0	1	1	1	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	53.6	1e+06	41.6	1e+06	53.9	1e+06	24.3	35.7	16.6	14.2	42.4	1e+06	1e+06	17	1e+06	NA	NA	NA	30.5	0.565	92.1	13.2	32.3	2.13	50	71.2	43	72	28.1	16	11.5	42.2	48.8	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	25	76.7	92	-100	-100	-100	-0.682090997663842	-100	-0.305811573353401	-100	-0.690377361005912	-100	0.49236423123819	-0.078737233998125	1.09667019929996	1.10975077946434	0.219161158444783	-100	-100	1.57602221169903	-100
C7540514	 7540-51-4	(3S)-3,7-Dimethyloct-6-en-1-ol	(S)-(-)-beta-Citronellol		alcohol pri ene	flavor and fragrance agent	125	2	0.016	2	0.016	5	0	0	4.04	6	5	1.5	3	0.29	0	10	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0183	0	0	0	0	0	0	0	0	0	0	6.37e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0183	0	0	0	0	0	0	0	0	0	0	5.9504667436204	4.58096836449882	2.649	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	63.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.448	0.788	2.04	1.26	1.62	0.235	0.125	0.178	31.5	11.5	1.45	2.57	4.28	3.8	8.35	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.58096836449882	-100	-100	-100	-100	-100	-100
C756796	 756-79-6	Dimethyl methylphosphonate (Phosphonic acid, methyl-, dimethyl ester)	Dimethyl methylphosphonate		phosphate alkyl	Flame retardant/Chemical additive	125	3	0.024	3	0.024	5	0	0	4.66	6.4	5	0.46	3	0.29	0.62	12	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	-0.358	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.58	0.838	1.2	0.907	1.63	0.547	0.147	17.8	6.37	4.25	0.422	5.04	4.92	2.84	7.88	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C759944	 759-94-4	S-Ethyl dipropylthiocarbamate; Eptam	EPTC	cyp19a1 (?)	thiocarbamate	Herbicide	736	10	0.014	10	0.014	24	0	0	4.52	5.9	5.2	0.42	3	0.29	0.29	10	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.57485835140682e-11	NA	2.997	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.18	0.611	2.3	1.16	2.5	1.71	0.188	0.181	6.99	10.1	1.45	3.76	15.4	2.71	4.89	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C76039	 76-03-9	Trichloroacetic acid	Trichloroacetic acid		carboxylic acid halide	Pharmaceutical/Chemical reactant	632	4	0.0063	4	0.0063	23	0	0	3.84	6.3	5	1.5	3	0.29	0.05	11	2.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.400093478607657	NA	1.365	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.07	2.39	5.44	1.93	4.13	3.15	0.429	0.142	9.35	2.41	5.1	9.91	24.6	4.64	12.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C76448	 76-44-8	Heptachlor	Heptachlor		polychloro-bicycle	Insecticide	632	91	0.14	2	0.0032	23	16	0.7	3.77	5.8	4.6	0.096	4.6	0.29	0.45	4.1	2.1	3.9	5.1	0	0	0	0	0	0.0727	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00194	0.00686	0	0	0	0	0	0	0	0	0	0.00515	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.26e-08	0.00553	0	0	0	0	0	0	0	0	0	10.6453624794287	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0727	0.0727	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.8	12	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.79	0.232	13.6	1.95	17	6.61	1.8	0.718	28.6	28.5	3.63	28	7.05	0.685	5.95	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.939250868810303	-100	-100	-100	-100	-100	-100
C76493	 76-49-3	Bornyl acetate	Bornyl acetate		isobornyl	flavor and fragrance agent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.75459213628251	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.356	0.223	4.17	0.766	0.409	3.22	0.0257	0.355	14.1	7.23	2.66	12.7	9.37	4.82	11	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C760236	 760-23-6	3,4-Dichloro-1-butene	3,4-Dichloro-1-butene		alkene chloride	Chemical intermediate	125	6	0.048	6	0.048	5	1	0.2	3.81	5	4.4	0.29	3	0.29	-0.22	6.8	1.2	4.4	4.4	0.000329	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0293	0	0	0.0613	0	0	0	0	0	0	0	1.23e-06	1.06e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00464	0	0	0.00665	0	0	0	0	0	0	0	0.0418834920334836	5.00193428955254	2.458	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.000329	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	60.4	1e+06	1e+06	32.1	1e+06	1e+06	1e+06	NA	NA	NA	0.372	0.288	2.66	1.41	0.917	0.677	0.482	0.12	27.7	10.4	0.726	41.4	14.1	2.38	6.5	NA	NA	NA	100	100	100	100	100	100	100	100	204	204	78.2	93.4	102	78.2	93.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	3.81613718049891	-100	-100	6.18773139860618	-100	-100	-100
C762049	 762-04-9	Diethyl phosphite	Diethyl phosphite		phosphite alkyl	Solvent/Chemical intermediate	125	1	0.008	1	0.008	5	0	0	4.6	4.6	4.6	0	3	0.29	NA	5.5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.103235283978617	NA	2.786	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.405	2.13	6.54	0.694	1.12	0.329	0.444	0.0706	6.68	1.73	0.857	5.78	23	4.98	6.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C7632000	 7632-00-0	Sodium nitrite	Sodium nitrite		inorganic	Chemical additive/Chemical intermediate	632	4	0.0063	4	0.0063	23	0	0	4.4	4.8	4.6	0.13	3	0.29	0.45	6.1	0.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0908	0	0	0	0	0	0	0	0	0	0	3.32e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0908	0	0	0	0	0	0	0	0	0	0	2.26616954640023e-15	7.16864376811432	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	12.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.864	0.582	7.25	1.13	6.75	2.9	0.118	0.294	25.9	3.86	1.42	4.43	7.97	4.34	10.5	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.16864376811432	-100	-100	-100	-100	-100	-100
C76578148	 76578-14-8	Quizalofop-ethyl (Assure)	Quizalofop-ethyl	ACACA	pyridine alkoxy carboxylic acid halide	Herbicide	736	7	0.0095	0	0	24	2	0.083	4.5	4.9	4.8	0.14	4.1	0.29	-0.24	2.7	0.41	3.7	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.493387885618417	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.54	2.78	1.6	0.897	3.01	1.71	0.972	0.0697	5	1.77	1.76	2.93	12	27.8	6.8	NA	NA	NA	100	100	100	100	100	100	100	100	1.58	43.9	65.9	79.1	74	65.9	79.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C7659861	 7659-86-1	2-Ethylhexyl sulfanylacetate (Acetic acid, mercapto-, 2-ethylhexyl ester) (2-Ethylhexyl thioglycolate)	2-Ethylhexyl sulfanylacetate		carboxylate sulfide	Chemical intermediate	125	6	0.048	6	0.048	5	0	0	4.55	5	4.6	0.039	3	0.29	1.5	6.8	0.45	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.17	0	0	0	0	0	0	0	0	0	5.35e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.17	0	0	0	0	0	0	1.4478740882741	6.39592096127745	3.263	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.9	1e+06	NA	NA	NA	1.69	1.82	1.61	0.134	1.68	1.11	0.197	0.372	5.06	5.47	4.22	2.09	19.5	39.8	4.19	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	77.5	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.39592096127745	-100
C7664382	 7664-38-2	Phosphoric acid Divosan X-Tend formulation	Phosphoric acid		phosphoric acid	Chemical reactant/water treatment	125	4	0.032	4	0.032	5	0	0	4.16	5.3	4.4	0.2	3	0.29	0.94	7.9	1.2	NA	NA	0.00122	0	0	0	0	0	0	0.000253	0	0	0	0	0	0	0	0	0	0.122	0	0	0	0	0	0	0	0	0.00122	0	0	0	0	0	0	0.000253	0	0	0	0	0	0	0	0	0	0.122	0	0	0	0	0	0	0	0	0	0	0	8.43	0	0.818904584621046	5.95260376952822	-0.341	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.00122	0	0	1	1	0	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.82	1e+06	68.8	1e+06	1e+06	1e+06	1e+06	37.9	1e+06	1e+06	NA	NA	NA	9.61	0.815	2.84	0.178	1.16	30.2	2.4	28.3	12.5	6.46	2.53	9.01	35.7	3.7	3.99	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	8.44947123774381	-100	4.50266997773038	-100	-100	-100	-100	4.90567009311048	-100	-100
C76738620	 76738-62-0	Paclobutrazol	Paclobutrazol		conazole	Herbicide (Plant growth regulator)	736	44	0.06	12	0.016	24	4	0.17	4.25	7.6	5.2	0.53	4.7	0.29	1.2	9.9	3.3	4	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0478	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.63038082301946	1.17045168378121	3.366	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	17.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.28	0.457	6.84	0.399	1.07	2.91	0.761	0.352	26.9	8.99	1.42	2.91	10.3	6.3	27.3	NA	NA	NA	100	100	100	100	100	100	100	100	33	33	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.17045168378121	-100	-100	-100	-100	-100	-100
C7681767	 7681-76-7	Ronidazole	Ronidazole	RNA	imidazole nitro carbamate	Unknown; primarily pharmaceutical	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.74351164234419e-14	NA	-0.467	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.34	0.67	1.31	6.81	2.84	4.28	0.143	0.848	12	1.4	3.39	10.9	18.1	10.1	5.69	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C7681825	 7681-82-5	Sodium iodide (NaI)	Sodium iodide		inorganic	Solvent/human and veterinary medicine	125	3	0.024	3	0.024	5	0	0	5.02	6.5	5.4	0.56	3	0.29	0.52	12	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.4328306414565e-06	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.959	0.737	1.76	0.736	0.756	1.41	0.468	0.227	8.28	6.46	0.542	2.73	17.9	5.22	3.19	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C769926	 769-92-6	4-tert-Butylaniline	4-tert-Butylaniline		aniline	Chemical reactant	125	1	0.008	1	0.008	5	0	0	4.47	4.5	4.5	0	3	0.29	NA	5	0	NA	NA	0	0	0	0	0	0.0368	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00627	0.0171	0	0	0	0	0	0	0	0	0	0.0368	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00627	0.0171	0	0	0	0	0	0	0	0	0	4.01624060771239	-5	3.066	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0368	0.0368	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.5	55.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.19	0.22	8	3.22	7.94	2.52	0.145	0.251	34.6	18.7	0.812	23.1	1.23	8.14	6.96	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.07197479681755	-100	-100	-100	-100	-100	-100
C7696120	 7696-12-0	Tetramethrin (Cyclohexene-1,2-dicarboximido)methyl 2,2-dimethyl-)	Tetramethrin	Ion channel Na	pyrethroid ester phthalimide	Insecticide	736	64	0.087	0	0	24	9	0.38	3.8	5.3	4.6	0.29	4.7	0.29	0.28	2.2	1.5	4.5	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00257	0	0	0	0.00139	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.516073614522772	0.342396156088335	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.8	1e+06	1e+06	1e+06	1e+06	45.2	1e+06	NA	NA	NA	1.41	0.199	8.75	1.89	2.89	2	0.376	0.726	24.4	4.88	2.48	13.8	31.9	44.3	5.65	NA	NA	NA	100	100	100	100	100	100	100	100	100	33	38.3	46	100	76.7	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.700368302267811	-100	-100	-100	-100	-0.0155759900911401	-100
C77065	 77-06-5	Gibberellic acid (Gibberellin) (GA)	Gibberellic acid		steroid-like	Plant growth regulator/natural product	125	1	0.008	1	0.008	5	0	0	4.66	4.7	4.7	0	3	0.29	NA	5.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.24234172518895	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.51	0.284	2.57	1.75	3.92	2.23	0.566	0.188	3.13	0.806	0.476	11.5	11.2	3.32	7.93	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C77098	 77-09-8	Phenolphthalein (3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one)	Phenolphthalein		phenol-phenol [Cn] carboxylate	Dye (pH indicator)/pharmaceutical	632	96	0.15	19	0.03	23	12	0.52	3.82	8.9	4.8	0.28	4.5	0.29	2.2	15	5.1	3.9	4.7	0.355	0	0.0519	0	0	0	0	0	0	0	0.00366	0.063	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.149	0	0.0519	0	0	0	0	0	0	0	0.00366	0.063	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	70.8	50.6	40.5	18.7668644312663	3.34952629187175	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	17	7	0.355	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	0.658	0.887	0.228	16.6	13.7	12.8	16.1	14.1	15.1	6.99	4.85	0.893	1.03	3.39	11.3	4.3	14.4	1e+06	84.4	82.2	91.5	164	215	227	226	98.7	122	101	89.8	57.4	58.7	22.1	215	99.2	91	5.38	50	50	50	100	100	100	100	100	100	30	100	66.7	66.7	76.7	20.6	15.6	38.3	9.2	5.16899873869768	4.72562689490009	6.74250427323488	1.51179624387804	1.79685659121069	1.89773860672853	1.55720150270193	1.75413029735599	1.65240310139399	2.79589100041749	3.33852829634142	5.8493316344105	5.7802663330969	4.42350133383716	2.63603967095297	3.03500642722721	2.27612601543426	-100
C77407	 77-40-7	Bisphenol B	Bisphenol B		phenol-phenol [C]	Plastics	633	102	0.16	22	0.035	23	12	0.52	3.71	7.7	4.8	0.44	4.5	0.29	1.2	11	3.9	3.7	4.8	0.77	0.0036	0.0159	0	0	0	0	0	0	0	0	0.00902	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.548	0.0036	0.0159	0	0	0	0	0	0	0	0	0.00902	0	0	0	0	0	0	0	0	0	0	0	0	0	0	39.4	0	79.3	48.1	55.6	23.2575536816889	7.49130084991282	3.282	3	3	-0.23	1	1	-2	0	0	-10000	0	0	-10000	17	7	0.77	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	0.149	0.0291	0.022	2.12	1.48	0.801	0.8	0.127	0.126	0.192	0.24	0.325	0.23	0.122	0.116	0.239	1.41	1e+06	93.7	99.5	98.7	190	212	279	327	154	166	102	102	74.7	58	21.6	102	152	77.2	30.1	50	50	50	100	100	100	100	100	100	30	30	200	200	76.6	41.1	15.6	76.7	92	7.25534312022618	9.68006310771834	10.0953095123219	4.44843334477213	4.98197301190756	5.89344527249429	5.8952999088937	8.62766103679382	8.63939735281061	8.01404857582056	7.6827615717779	6.86210797278387	7.90640657181686	9.24054537059066	9.31541684373416	7.20674232518598	5.60715954886936	-100
C77474	 77-47-4	Hexachlorocyclopentadiene (HCCPD) 1,3-Cyclopentadiene, 1,2,3,4,5,5-hexachloro-	Hexachlorocyclopentadiene		alkane cyclo chloro	Industrial intermediate	582	94	0.16	1	0.0017	19	14	0.74	4.34	6.5	5	0.22	5.1	0.29	1.6	4.7	2.2	4.8	5.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.11	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.33445071606437	0.197528129035087	4.902	1	1	-1.97	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.351	11.5	1.8	19.6	6.65	24.3	3.33	9.48	46.1	11.2	0.409	4.74	4.39	3.69	19.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.197528129035087	-100	-100	-100	-100	-100	-100
C77485	 77-48-5	1,3-Dibromo-5,5-dimethylhydantoin	1,3-Dibromo-5,5-dimethylhydantoin		hydantoin	Disinfectant/slimicide	632	7	0.011	7	0.011	23	0	0	3.83	5.8	5	1.3	3	0.29	-0.19	9.7	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.70046810489644e-09	-5	1.299	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.823	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.44	0.692	4.37	1.56	2.26	0.858	3.24	0.186	18.9	4.71	1.08	34.3	10.3	3.92	2.65	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C77714	 77-71-4	5,5-Dimethylhydantoin (2,4-imidazolidinedione, 5,5-dimethyl-)	5,5-Dimethylhydantoin		hydantoin	inert in pesticides/chemical reactant	632	4	0.0063	4	0.0063	23	1	0.043	4.33	4.4	4.4	0.015	3	0.29	-0.95	4.8	0.075	5.8	5.8	0	0	0	0	0	0.00528	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00201	0.00318	0	0	0	0	0	0	0	0	0	0.00528	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00201	0.00318	0	0	0	0	0	0	0	0	0	1.47784455594185e-07	5.80869898071217	-0.689	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00528	0.00528	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	35.5	36.7	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.32	0.257	6.4	1.49	1.68	1.22	0.507	0.289	39.1	66	2.24	3.54	46.1	3.01	12.9	NA	NA	NA	100	100	100	100	100	100	100	100	67	67	77	92.5	100	77	92.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.84374659366664	5.77365136775769	-100	-100	-100	-100	-100
C77736	 77-73-6	Dicyclopentadiene (4,7-Methano-1H-indene, 3a,4,7,7a-tetrahydro-)	Dicyclopentadiene		alkene cyclo	Chemical intermediate	125	5	0.04	5	0.04	5	0	0	4.1	5.8	4.4	0.39	3	0.29	0.37	9.4	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.206578009335	NA	3.272	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.33	0.197	1.44	0.923	0.6	0.25	0.232	0.204	13.3	7.84	2.29	5.14	10.4	4.97	11.2	NA	NA	NA	100	100	100	100	100	100	100	100	197	197	76.7	92	98.5	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C77781	 77-78-1	Dimethyl sulfate (Sulfuric acid, dimethyl ester)	Dimethyl sulfate		sulfate alkyl	Chemical reactant	632	2	0.0032	0	0	23	2	0.087	4.32	5.8	5.1	1.1	5.4	0.29	-1.7e-15	1.6	1.5	4.9	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.15801934058363e-06	NA	-0.454	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.79	3.01	4.39	2.09	0.78	1.35	0.619	0.0459	4.34	5.75	1.22	4.66	13.1	5.74	5.04	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C77838	 77-83-8	Ethyl methylphenylglycidate (Ethyl-3-methyl-3-phenylglycidate) (3-Methyl-3-phenylglycidic acid, ethyl ester)	Ethyl methylphenylglycidate		phenyl carboxylate epoxide	flavor and fragrance agent	125	6	0.048	6	0.048	5	0	0	4.05	4.6	4.5	0.024	3	0.29	-1.3	5.4	0.52	NA	NA	0	0.00108	0	0.0561	0	0	0	0	0	0	0	0	0	0.0147	0	0.0676	0	0.00986	0	0	0	0	0	0	0	0	0	0.00108	0	0.0561	0	0	0	0	0	0	0	0	0	0.0147	0	0.0676	0	0.00986	0	0	0	0	0	0	0	0	34.9	0	0	0	11.6	8.59032457596457	-5	2.097	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.0561	0.0561	0	1	1	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	27.2	1e+06	28	1e+06	27.5	1e+06	43.2	68	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.583	29.1	1.99	59.5	5.35	32.1	9.19	70.1	20.2	1.21	0.939	6.9	4.9	1.57	7.02	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	5.88039277346587	-100	5.83735682558049	-100	5.86410775192433	-100	5.1935651251506	-100	-100	-100	-100	-100	-100	-100
C77861	 77-86-1	Tromethamine (1,3-Propanediol, 2-amino-2-(hydroxymethyl)-) (Tris(hydroxymethyl)aminomethane)	Tromethamine	PTGxR	alcohol-3 amine	Pharmaceutical	125	1	0.008	1	0.008	5	0	0	4.37	4.4	4.4	0	3	0.29	NA	4.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0126675407135489	NA	-1.715	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.95	0.545	0.345	0.933	2.64	0.799	0.025	0.201	7.03	4.98	3.02	5.76	18.6	1.75	15.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C77907	 77-90-7	Acetyl tributyl citrate (1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, tributyl ester)	Acetyl tributyl citrate		carboxylate multi	Flavor agent/Plasticizer	584	19	0.033	3	0.0051	19	3	0.16	4.23	6.4	4.8	0.38	4.6	0.29	0.89	6.2	2.2	4.5	4.7	0.000109	0.000997	0	0	0	0	0	0	0	0	0	0	0.00625	0	0	0	0	0	0.106	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.42e-07	0	0	0	0	0	0	0	0	0	0	0	0	1.36506350947997	-5	3.194	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	4	0.000997	0.000888	0	1	1	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	40.2	1e+06	1e+06	1e+06	1e+06	1e+06	4.38	1e+06	22.2	1e+06	1e+06	1e+06	0.39	1e+06	1e+06	NA	NA	NA	33.1	0.244	22	3.67	2.48	0.289	25.7	0.897	14	8.51	2.43	4.39	29.6	4.8	11.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-0.151481541356548	-100	-100	-100	-100	-100	3.13968721194028	-100	-100	-100	-100	-100	6.24829529552237	-100	-100
C77929	 77-92-9	Citric acid (1,2,3-Propanetricarboxylic acid, 2-hydroxy-)	Citric acid		alcohol ter carboxylate multi	Natural product/food additive (flavor)/Chelating agent	632	6	0.0095	6	0.0095	23	0	0	4.45	5.7	4.5	0.049	3	0.29	1.4	9.2	1.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.125	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.125	0	0	0	0	0	0	0	3.17037458432026	6.02992249576145	0.014	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	35.7	1e+06	1e+06	1e+06	NA	NA	NA	3.04	0.405	2.23	2.01	0.609	1.64	1.41	0.0496	3.91	2.58	3.42	37.6	7.99	6.17	11.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	92.6	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.02992249576145	-100	-100	-100
C77930	 77-93-0	Triethyl citrate (1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triethyl ester)	Triethyl citrate		alcohol ter carboxylate multi	Plasticizer/emulsifier	632	6	0.0095	6	0.0095	23	0	0	4.16	6	4.3	0.081	3	0.29	0.88	10	1.8	NA	NA	0	0	0	0	0	0	0	0.433	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.433	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	26.8	0	1.89649794900622	10.318671745025	1.593	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.433	0.433	0	0	0	0	0	1	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.989	1e+06	1e+06	NA	NA	NA	1.12	1.09	4.06	1.69	1.39	1.9	0.708	0.31	7.01	4.64	1.51	2.14	62.1	7.98	3.58	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	10.318671745025	-100	-100
C770354	 770-35-4	2-Propanol, 1-phenoxy-	1-Phenoxy-2-propanol		phenol ethoxylate alcohol	Solvent/inert in non-food pesticides	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.8809067261985	NA	1.914	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.897	0.636	2.63	0.17	3.44	1.36	0.122	0.476	2.46	2.39	2.97	7.13	19.7	4.62	11.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C7747355	 7747-35-5	Oxazolidine E (1H,3H,5H-Oxazolo[3,4-c]oxazole, 7a-ethyldihydro-) (Oxazolidine-E)	5-Ethyl-1-aza-3,7-dioxabicyclo[3.3.0]octane		morpholine	Bactericide	632	9	0.014	9	0.014	23	1	0.043	3.74	5.5	4.1	0.39	3	0.29	1.2	8.7	1.8	4.6	4.6	0	0	0	0	0	0	0.000394	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.233	0	0	0	0	0	0	0	0	0.000394	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.233	0	0	0	0	0	0	0	6.30519430872904e-06	6.5480137905866	-0.174	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.000394	0.000394	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	45.3	14	1e+06	1e+06	1e+06	NA	NA	NA	1.54	1.78	1.48	3.95	1.02	6.8	0.914	0.169	8.26	10.5	16.1	45.5	9.09	8.95	6.29	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92.1	100	76.2	91.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.67634695600429	7.41968062516891	-100	-100	-100
C77501634	 77501-63-4	Lactofen	Lactofen	PPO	phenyl-phenyl [O] nitro halide carboxylate	Herbicide	736	43	0.058	4	0.0054	24	8	0.33	4.26	5.8	4.9	0.47	4.8	0.29	0.65	3.6	1.6	4.3	5.1	0	0	0	0	0	0.0014	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.014	0	0	0.127	0	0	0	0	0	0	4.51e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00166	0	0	0.000514	0	0	0	0	0	0	3.13331836231623	-0.236200937723703	4.885	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0014	0.0014	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41.4	24.8	1e+06	1e+06	1e+06	36.8	1e+06	NA	NA	NA	0.181	0.127	4.03	0.371	1.99	2.06	1.38	0.173	43.2	38.8	1.63	3.06	15.4	44	21.5	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.5628317965322	-0.0271261146272199	-100	-100	-100	-0.11864490201169	-100
C7757791	 7757-79-1	Potassium nitrate (Nitric acid potassium salt) (KNO3)	Potassium nitrate		inorganic	Fireworks/funigant	125	2	0.016	2	0.016	5	0	0	4.26	6.2	5.2	1.4	3	0.29	1.4e-15	11	1.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.64327466553287e-17	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.98	2.18	1.75	1.67	0.644	1.12	1.22	0.159	5.5	7.64	4.84	1.98	-0.712	5.02	1.47	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C7773060	 7773-06-0	Ammonium sulfamate	Ammonium sulfamate		sulfamate	Herbicide	125	1	0.008	1	0.008	5	0	0	5.17	5.2	5.2	0	3	0.29	NA	7.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.322	0	0	0	0	0	0	0	0	8.13e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.322	0	0	0	0	0	0	0	0	0	0	0	0	5.91696531453558e-10	7.95831641807553	-1.328	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.71	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.04	0.211	2.23	1.89	4.8	0.584	99.8	0.325	6.35	2.57	0.944	2.83	21.1	5.64	10.3	NA	NA	NA	100	100	100	100	100	100	30	100	200	200	75.3	90.4	100	75.3	90.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.95831641807553	-100	-100	-100	-100	-100	-100	-100	-100
C7775271	 7775-27-1	Sodium persulfate (Peroxydisulfuric acid, disodium salt)	Sodium persulfate		sulfuric acid	Surfactant (Component)	125	1	0.008	1	0.008	5	0	0	5.3	5.3	5.3	0	3	0.29	NA	7.9	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.4	0	0	0	0	0	0	0	0	1.65e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.4	0	0	0	0	0	0	0	7.78342177036243e-09	8.93940972968855	-1.672	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.03	1e+06	1e+06	1e+06	NA	NA	NA	1.02	1.92	2.17	1.17	0.646	0.492	0.55	0.112	3.01	5.35	0.464	75.2	14.1	4.09	5.4	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	41.5	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.93940972968855	-100	-100	-100
C7779273	 7779-27-3	1,3,5-Triethylhexahydro-s-triazine (Vancide TH)	1,3,5-Triethylhexahydro-s-triazine		triazine	Biocide	129	3	0.023	3	0.023	5	0	0	3.83	3.8	3.8	0.0044	3	0.29	0.53	2.9	0.012	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.61818698577103e-15	NA	-0.282	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.872	8.51	5.9	5.27	0.955	1.09	0.424	0.173	6.48	0.885	6.76	2.3	2.45	6.88	5.15	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	66.7	74.4	89.2	25	74.4	89.2	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C7785264	 7785-26-4	(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene (2-Pinene, (1S,5S)-(-)-) (l-alpha-Pinene)	(-)-alpha-Pinene		alkene cyclo	flavor and fragrance agent	125	6	0.048	6	0.048	5	0	0	4.32	6.3	4.6	0.42	3	0.29	0.7	11	1.9	NA	NA	0	0.00033	0	0	0.000198	0	0	0	0	0	0	0	0.0495	0	0	0	0	0	0	0.000408	0	0	0	0	0	0	0	0.00033	0	0	0.000198	0	0	0	0	0	0	0	0.0495	0	0	0	0	0	0	0.000408	0	0	0	0	0	0	0	0	0	0	0	11.5034476053448	5.85393203292214	3.656	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00033	0.00033	0	1	1	0	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	15.2	1e+06	1e+06	1e+06	1e+06	1e+06	40.6	34.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	28.6	7.98	6.01	1.85	0.851	17.8	69.7	98.9	8.19	5.16	1.25	17.9	7.49	3.25	9.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	6.74433459138762	-100	-100	-100	-100	-100	5.28572010250699	5.53174140487182	-100	-100	-100	-100	-100	-100	-100
C7786347	 7786-34-7	Mevinphos (2-Butenoic acid, 3-((dimethoxyphosphinyl)oxy)-, methyl ester)	Mevinphos	ACHE	phosphate alkyl ene carboxylate	Insecticide	736	16	0.022	16	0.022	24	0	0	4.13	6.2	5	0.62	3	0.29	0.26	11	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.17585453045433	NA	0.047	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.488	0.302	4.24	0.734	1.11	1.44	0.0747	0.433	5.03	5.74	10.5	27	14.4	17.8	4.84	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C78079	 78-07-9	Ethyltriethoxysilane	Ethyltriethoxysilane		silicate	Unknown	125	5	0.04	5	0.04	5	0	0	3.84	5.6	5.3	0.49	3	0.29	-0.35	8.8	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.272	0	0	0	0	0	0	0	0	0	0	0	1.74e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.272	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0192324505032415	9.37734592203889	2.516	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.58	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.12	0.418	5.75	0.874	2.69	29	0.286	0.34	12	5.72	0.993	6.96	5.63	15.8	8.68	NA	NA	NA	100	100	100	100	100	10	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	9.37734592203889	-100	-100	-100	-100	-100	-100	-100	-100	-100
C78115	 78-11-5	Pentaerythritol tetranitrate (1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, dinitrate (ester))	Pentaerythritol tetranitrate		alkane nitrate multi	Explosives	125	3	0.024	3	0.024	5	0	0	4.03	5.6	4	0.011	3	0.29	0.71	9	1.6	NA	NA	0.00211	0	0	0	0	0	0	0.35	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00211	0	0	0	0	0	0	0.35	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19.3	0	0.000231026230389502	6.06626092323294	-2.77	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.35	0.34789	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	77.2	66.3	1e+06	1e+06	2.31	1e+06	1e+06	NA	NA	NA	1.54	0.985	1.07	0.0799	5.47	1.07	2.49	0.236	38.3	46.9	3.93	8.93	58.8	14.6	5.47	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.58258297721333	4.55695755148306	-100	-100	9.05924224100242	-100	-100
C78400	 78-40-0	Triethyl phosphate	Triethyl phosphate		phosphate alkyl	Catalyst/Solvent/Chemical reactant	125	2	0.016	2	0.016	5	0	0	4.28	5.3	4.8	0.75	3	0.29	2.7e-15	7.8	1	NA	NA	0	0	0	0	0	0	0	0.277	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.277	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	28.2	0	0.00243679719649901	7.85459191106069	1.056	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.277	0.277	0	0	0	0	0	1	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.2	1e+06	1e+06	NA	NA	NA	0.804	0.434	1.67	3.24	2.88	2.03	0.0514	1.02	3.02	3.81	1.09	0.856	80.8	6.34	7.03	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.85459191106069	-100	-100
C78422	 78-42-2	Tris(2-ethylhexyl) phosphate	Tris(2-ethylhexyl)phosphate		phosphate alkyl	Flame retardant/plasticizer	633	36	0.057	3	0.0047	23	11	0.48	3.92	6.5	4.8	0.49	4.9	0.29	0.58	5.5	2.6	4.3	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	28.4	0	2.69554255254197	-2.4478272016711	7.599	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	1	0	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.6	1e+06	1e+06	NA	NA	NA	1.68	0.455	7.68	0.385	2.62	0.167	0.277	6.62	3.61	4.88	1.32	4.93	79.7	20.9	8.57	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-2.4478272016711	-100	-100
C78488	 78-48-8	Tribufos (Merphos oxide) (DEF)	Tribufos	Esterase	thiophosphate alkyl	Insecticide	736	47	0.064	0	0	24	12	0.5	4.19	5.5	4.7	0.18	4.7	0.29	1	3	1.3	4.5	4.8	0	0	0	0	0	0.00188	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.12	0	0	0	0	0	0	0	0	0	6.4e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0118	0	0	0	0	0	0	0	0	0	0.0199168971473984	0.999943723046586	4.482	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00188	0.00188	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	32.9	11.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.585	0.027	1.22	1.39	4.84	0.407	3.49	2.39	39.5	34.2	0.435	3.61	-3.61	2.6	4.98	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.294016789177042	1.70587065691613	-100	-100	-100	-100	-100
C78513	 78-51-3	Tris(2-butoxyethyl) phosphate (Tributoxyethyl phosphate) (Ethanol, 2-butoxy-, phosphate (3:1))	Tris(2-butoxyethyl) phosphate		phosphate alkyl	Plasticizer/flame retardant	125	11	0.088	11	0.088	5	0	0	4.18	5.7	5.1	0.5	3	0.29	-0.042	9.3	1.5	NA	NA	0.0105	0	0	0	0	0	0	0.181	0	0	0	0	0	0	0	0	0	0	0	0	0.00369	0	0	0	0	0	0.0105	0	0	0	0	0	0	0.181	0	0	0	0	0	0	0	0	0	0	0	0	0.00369	0	0	0	0	0	0	0	0	94.2	0	0.106078181408501	-5	3.291	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.181	0.1705	0	0	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.22	1e+06	1e+06	1e+06	7.71	1e+06	1e+06	NA	NA	NA	8.19	5.59	3.15	0.628	1.25	0.855	0.552	0.0794	25.7	10.2	0.577	7.44	222	10.2	11.1	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.2698537300286	-100	-100
C78591	 78-59-1	Isophorone (3,5,5-Trimethyl-cyclohex-2-enone)	Isophorone		ketone cycloalkyl	Solvent/chemical intermediate	632	10	0.016	10	0.016	23	0	0	4.23	5.8	5.4	0	3	0.29	-0.88	9.7	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.4375935314076	NA	1.805	0	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.22	0.899	4.27	1.77	3.35	1.86	0.394	0.186	3.33	2.59	2.98	5.95	11.6	2.48	20.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C78637	 78-63-7	2,5-Dimethyl-2,5-bis(tert-butylperoxy)hexane (Peroxide, (1,1,4,4-tetramethyl-1,4-butanediyl)bis[(1,1-dimethylethyl))	2,5-Dimethyl-2,5-di-(tert-butylperoxy)hexane		peroxide	Industrial reaction initiator	632	17	0.027	17	0.027	23	1	0.043	3.92	5.9	4.6	0.24	3	0.29	1.1	9.8	1.9	4.6	4.6	0.0155	0	0	0	0	0.15	0	0	0	0	0	0	0	0	0	0	0	0	0.00413	0	0.0126	0.0012	0	0	0	0	0.0155	0	0	0	4.99e-05	0.15	0	0	0	0	0	0	0	0	0	0	0	0	0.00413	0	0.0126	0.0012	0	0	0	0	0	0	0	0	0	3.07417551579193	6.26185953072476	5.312	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.15	0.1345	0	0	1	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.3	1e+06	17.6	17.3	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.42	0.49	2.69	1.97	0.725	2.06	35.1	0.755	57.4	31	1.49	2.04	5.09	6.03	2.78	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.17528650846621	-100	6.60718232702562	6.00310975668246	-100	-100	-100	-100	-100
C78693	 78-69-3	3,7-Dimethyl-3-octanol	3,7-Dimethyl-3-octanol		alcohol ter	Inert in non-food pesticides/Flavoring agent or adjuvant	125	1	0.008	1	0.008	5	0	0	7.53	7.5	7.5	0	3	0.29	NA	15	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.36	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.36	0	0	0	0	0	0	0	0	8.26143307765484	16.5787357990553	3.223	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0293	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.722	0.856	2.18	3.26	4.18	4.12	0.462	0.514	3.31	0.966	18.3	2.62	17.1	5.23	10.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.9	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	16.5787357990553	-100	-100	-100	-100
C78706	 78-70-6	3,7-Dimethyl-1,6-octadien-3-ol (Linalool)	Linalool		alcohol ter ene	flavor and fragrance agent/natural product	125	2	0.016	2	0.016	5	0	0	4.02	4.2	4.1	0.12	3	0.29	-1.7e-14	4	0.16	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.90663557094747	NA	3.061	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.52	0.442	14.3	0.859	0.288	1.38	0.205	0.0946	17.9	2.35	0.882	6.23	16.1	11.5	3.84	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C78820	 78-82-0	2-Methylpropanenitrile	2-Methylpropanenitrile		nitrile	Chemical reactant/catalyst	125	2	0.016	2	0.016	5	0	0	4.54	4.6	4.6	0.034	3	0.29	0	5.4	0.046	NA	NA	0	0	0	0	0	0	0	0.00345	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00345	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.2	0	0.000328722580884709	5.29793019704049	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.00345	0.00345	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.1	1e+06	1e+06	NA	NA	NA	2.68	4.37	1.29	0.767	0.79	1.61	0.351	0.148	8.27	1.79	0.823	3.82	35.5	10.1	4.38	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.29793019704049	-100	-100
C78966	 78-96-6	Monoisopropanolamine	1-Amino-2-propanol		alcohol sec amine pri	Emulsifier/Flavor agent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0289394269364554	NA	-0.996	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.99	15.5	2.2	5.88	0.814	3.61	0.925	0.0234	11.1	1.98	0.535	10	8.15	5.88	6.04	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C78473719	 78473-71-9	Enterolactone	Enterolactone		Pharma Class 4.70	Phytoestrogen	125	16	0.13	16	0.13	5	0	0	4.23	5.7	5	0.69	3	0.29	0.15	9.3	1.5	NA	NA	0.0704	0	0.0119	0	0	0	0.000186	0.0332	0	0	0.0119	0	0	0	0	0	0	0	0	0	0	0	0	0.000837	0	0	0.0704	0	0.0119	0	0	0	0.000186	0.0332	0	0	0.0119	0	0	0	0	0	0	0	0	0	0	0	0	0.000837	0	0	0	0	0	31.7	0	16.8452875104415	6.31886734605084	2.238	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	5	0.0704	0	1	1	1	0	1	1	0	13 Weak active or BAI other	0	0	1e+06	3.29	1e+06	1e+06	1e+06	37.3	1e+06	43.1	44.7	58.8	47.3	1e+06	1e+06	1e+06	10.8	1.94	1e+06	1e+06	NA	70.5	NA	6.62	5.26	32.5	22.8	51.5	47.6	39.1	64.6	12.9	9.4	12.8	37.5	70.2	2.32	6.38	NA	16.8	NA	100	100	100	100	100	100	100	100	67	67	25.7	30.8	11.2	25.7	30.8	-100	7.88129998511825	-100	-100	-100	5.41157975407993	-100	5.19700576688671	5.14289002675538	4.73584975233033	5.05895345340683	-100	-100	-100	7.80496035188046	9.31839967794881	-100	-100
C78491028	 78491-02-8	Diazolidinyl urea (Urea, N-[1,3-bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-N,N'-bis(hydroxymethyl)-)	Diazolidinyl urea		hydantoin	Preservative (releases formaldahyde)	125	2	0.016	2	0.016	5	0	0	6.09	7	6.5	0.68	3	0.29	-2.9e-15	14	0.91	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.07878612402425e-10	NA	-1.82	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.6	4.32	3.69	12.1	0.441	9.04	0.0724	0.351	15	2.17	0.681	6.52	-5.55	6.98	9.1	NA	NA	NA	100	100	100	100	100	100	100	100	149	149	57.1	68.5	55.5	57.1	68.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C78587050	 78587-05-0	Hexythiazox (Savey)	Hexythiazox		phenyl dicarboximide chloro	Insecticide	736	51	0.069	1	0.0014	24	13	0.54	3.74	5.8	4.8	0.2	4.8	0.29	-0.28	3.6	2.1	4	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.179	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0108	0	0	0	0	0	0	37.5	0	0	18.8	0.574843491134479	0.234306961266803	4.555	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.2	1e+06	1e+06	1e+06	1e+06	37.9	55.7	NA	NA	NA	1.65	0.0538	8.19	0.961	1.85	1.75	1.84	2.53	31.9	6.2	7.95	3.31	6.18	45.9	67.1	NA	NA	NA	100	100	100	100	100	100	100	100	100	33	76.7	41.1	15.6	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.55072227268474	-100	-100	-100	-100	-0.13808666425408	-0.70971472463025
C789026	 789-02-6	o,p'-DDT	o,p'-DDT	Ion channel Na	phenyl-phenyl [C] chloro	Insecticide	633	97	0.15	9	0.014	23	16	0.7	4	6.8	4.7	0.19	4.6	0.29	1.8	7.4	2.8	3.9	5	0.554	0	0	0	0.0454	0.007	0	0.0034	0	0	0	0	0	0	0	0	0	0	0.0281	0	0.00414	0	0	0.00449	0	0	0.263	0	0	0	0.0454	0.007	8.19e-05	0.0034	0	0	0	0	0	0	0	0	0	0	0.0281	0	0.00414	0	0	0.00449	0	0	50.9	0	0	56.9	35.9	8.89837030501678	4.25062922719053	6.86	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	14	6	0.554	0	0	1	1	1	1	1	1	23 ER Agonist	0	0	1e+06	1e+06	1e+06	7.24	8.26	3.01	4.28	3.54	3.23	0.161	0.214	0.636	0.987	1.04	0.932	0.434	77.1	1e+06	NA	NA	NA	75	80.6	107	83.1	39.9	37.1	104	97.4	85.7	101	51	72.2	151	39.1	9.21	NA	NA	NA	100	100	100	100	100	100	100	100	141	141	77.1	41.4	4.41	77.1	64.9	-100	-100	-100	2.30125092091628	2.10557084411447	3.60428813425778	3.08167697855512	3.36349995766605	3.49955883747486	7.95173507701103	7.52924969116354	5.05219505219427	4.04650420660153	5.73529219478507	5.8980724300065	5.99729198596041	-0.65737713003954	-100
C79061	 79-06-1	2-Propenamide	Acrylamide		acrylamide	Chemical reactant (Polymers)	632	9	0.014	9	0.014	23	0	0	3.83	5.8	4.2	0.31	3	0.29	0.61	9.7	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.81989094921853e-09	NA	-0.386	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.69	1.12	4.36	0.696	0.637	1.7	0.176	0.173	3.82	2.7	2.01	4.69	5.77	5.97	3.19	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C79141	 79-14-1	Glycolic acid (2-hydroxyacetic acid)	Glycolic acid		alcohol pri carboxylic acid	Chemical reactant	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.155563838523321	NA	-0.856	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.03	0.514	3.37	0.635	1.56	0.977	1.83	0.0482	4.09	0.696	1.35	2	4.84	3.52	6.45	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C79163	 79-16-3	N-Methylacetamide	N-Methylacetamide		amide	Solvent/Pesticide	632	4	0.0063	4	0.0063	23	0	0	4.37	5.1	4.6	0.19	3	0.29	0.53	7.1	0.69	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.42724256457813e-14	NA	-1.049	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.29	0.225	0.389	0.425	4.26	1.14	0.527	0.148	15.9	7.46	1.64	13.3	26.4	2.98	12.4	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C79243	 79-24-3	Nitroethane	Nitroethane		alkane nitrate	Chemical reactant/Fuel additive/Explosives precursor	125	2	0.016	2	0.016	5	0	0	4.33	7.5	5.9	2.3	3	0.29	9.1e-16	15	3.2	NA	NA	0	0	0	0	0	0	0	0.523	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.523	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18.8	0	5.30380106604308e-16	15.3488248625548	0.179	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.523	0.523	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0334	1e+06	1e+06	NA	NA	NA	3.25	0.185	2.17	3.66	14.5	2.2	0.862	0.147	1.89	2.08	1.07	5.26	31.6	9.98	13.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	15.3488248625548	-100	-100
C79390	 79-39-0	Methacrylamide (2-Propenamide, 2-methyl-)	Methacrylamide		acrylamide	Chemical reactant (polymers)	632	1	0.0016	1	0.0016	23	0	0	5.97	6	6	0	3	0.29	NA	10	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.65347210559003e-07	NA	-0.124	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.85	0.0351	2.28	2.57	1.32	0.519	0.617	0.258	5.19	1.09	3.33	1.35	21.7	7.12	3.21	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C79436	 79-43-6	Dichloroacetic acid	Dichloroacetic acid		carboxylic acid halide	Chemical intermediate/Disinfectant	632	4	0.0063	4	0.0063	23	1	0.043	4.29	5.4	4.4	0.16	3	0.29	1	8	1.1	5.8	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.164	0	0	0	0	0	0	0	0	2.27e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.164	0	0	0	0	0	0	0	0.275347023740713	5.87193318369727	0.969	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	50.7	31.1	1e+06	1e+06	1e+06	NA	NA	NA	1.3	0.798	7.5	2.24	2.45	0.313	0.698	0.372	3.58	6.57	22.1	41.9	14	5.42	11.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	78.5	94.2	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.50914888773227	6.23471747966228	-100	-100	-100
C79447	 79-44-7	Dimethylcarbamoyl chloride	Dimethylcarbamoyl chloride		amide halide	Chemical reactant	632	2	0.0032	2	0.0032	23	0	0	4.92	6.2	5.6	0.95	3	0.29	0	11	1.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	0.671	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.93	0.61	5.06	0.418	1.45	0.39	2.16	0.279	9.71	5.12	0.892	4.81	32.5	8.11	6.91	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C79572	 79-57-2	Oxytetracycline (2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,6.beta.,12a.alpha.))-)	Oxytetracycline	Bacterial target	tetracycline-like	Pharmaceutical	154	23	0.15	23	0.15	5	0	0	4.38	6.1	5	0.24	3	0.29	0.72	10	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.2203613237798	NA	-0.008	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.2	3.61	3.5	3.56	2.38	2.52	0.277	0.166	4.68	2.21	0.765	2.23	9.54	2.75	11.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C79925	 79-92-5	2,2-Dimethyl-3-methylenebicyclo[2.2.1]heptane	Camphene		alkene cyclo	Food additive/Flavor agent/Natural Product/Chemical intermediate	125	2	0.016	2	0.016	5	0	0	4.39	4.4	4.4	0.03	3	0.29	-6.5e-14	4.9	0.041	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.3088929400191	NA	3.328	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	20.3	6.82	1.09	2.73	0.107	0.727	0.41	0.125	14.6	5.17	1.3	4.94	12.5	6.77	4.16	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C79947	 79-94-7	3,3',5,5'-Tetrabromobisphenol A (Tetrabromobisphenol A) (Phenol, 4,4'-(1-methylethylidene)bis[2,6-dibromo-) (TBBPA)	3,3',5,5'-Tetrabromobisphenol A		phenol-phenol [C] halide	Flame retardant	632	117	0.19	6	0.0095	23	18	0.78	3.83	7.7	4.6	0.31	4.7	0.29	1.9	10	3.8	4	5.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.18	0	0	0	0	0	0	0	0	0	4.96e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00474	0	0	0	0	0	0	23.1436494018843	0.118252991848804	5.311	2	1	-3.284	2	2	-2.523	0	0	-10000	0	0	-10000	3	3	0	0	0	0	0	1	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.3	1e+06	53.2	1e+06	1e+06	28.3	1e+06	NA	NA	NA	4.22	0.162	17.1	1.52	5.9	0.218	0.575	0.911	49.6	14.1	15.4	3.08	6.23	67.1	9.62	NA	NA	NA	100	100	100	100	100	100	100	100	191	21.2	73.2	87.9	23.9	73.2	87.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.255536038327688	-100	-0.4189372001605	-100	-100	0.518160137379223	-100
C79958	 79-95-8	2,2',6,6'-Tetrachlorobisphenol A  (4,4'-isopropylidenebis(2,6-dichlorophenol))	2,2',6,6'-Tetrachlorobisphenol A		phenol-phenol [C] halide	Flame retardant	125	33	0.26	33	0.26	5	1	0.2	4.32	6.1	4.9	0.57	3	0.29	0.57	11	1.8	4.3	4.3	0.194	0.00826	0.107	0	0	0.00113	0	0	0	0	0	0.0195	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.04	0	0.122	0	0	0.00113	0	0	0	0	0	0.0195	0	0	0	0	0	0	0	0	1.14e-05	8.43e-06	0	0	0	0	13.4	0	35.7	39.6	29.6	22.4967039990624	7.46210328770553	5.044	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	13	7	0.194	0	1	1	1	1	1	1	1	13 Weak active or BAI other	0	0	1e+06	1.42	0.738	33.8	14.5	13.6	13.9	1e+06	1e+06	16	15.1	3.83	3.76	15.4	1e+06	11	18.6	1e+06	NA	78.1	63	77.6	28.9	54.6	36	14.9	8.27	29.3	27.8	66.9	51.1	49.2	30.7	87.5	73.2	13.6	NA	50	50	100	100	100	100	100	100	100	100	22.2	22.2	76.7	92	25	76.7	92	-100	9.12873692606337	10.1003843238156	5.55786471072664	6.81433040745725	6.90946420060731	6.87707085202132	-100	-100	6.66818270743197	6.7541342061401	8.3408769129963	8.83798062966104	7.27817967774659	-100	6.74224802878561	6.9978891567188	-100
C79098207	 79098-20-7	4-Chloropentylbenzene	4-Chloropentylbenzene		phenyl halide alkyl	Chemical reactant	125	3	0.024	3	0.024	5	1	0.2	4.07	4.3	4.3	0.0012	3	0.29	-0.71	4.3	0.2	4.1	4.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0346	0	0	0	0	0	0	0	0	0	0	4.01e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00578	0	0	0	0	0	0	0	0	0	0	9.61612799558064	5.38302752031504	5.226	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	11.8	0.416	7.96	1.37	0.137	2.62	0.14	0.649	34	0.877	3.07	4.05	4.56	8.36	7.33	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.38302752031504	-100	-100	-100	-100	-100	-100
C79241466	 79241-46-6	Fluazifop-P-butyl (Propanoic acid, 2-(4-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenoxy)-, butyl ester, (R)-)	Fluazifop-P-butyl	ACACA	phenyl-pyradine [O] alkoxy carboxylate halide	Herbicide	736	9	0.012	9	0.012	24	1	0.042	4.29	7.1	4.6	0.41	3	0.29	1.2	14	2.8	4.5	4.5	0.000274	0	0	0	0	0	0	0.31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000274	0	0	0	0	0	0	0.31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	43.9	0	1.95064739781613	-5	5.205	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.31	0.309726	0	0	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	45.1	1e+06	1e+06	10.4	1e+06	1e+06	NA	NA	NA	0.508	0.386	7.42	1.15	2.74	0.287	23	16.9	7.29	31	0.647	32.7	100	22	13.5	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	77	92.5	100	77	92.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.82552048391926	-100	-100
C79277273	 79277-27-3	Thiameturon-methyl (Harmony)	Thifensulfuron-methyl	ALS	metsulfuron-like	Herbicide	125	8	0.064	8	0.064	5	0	0	4.17	6.1	5.5	0.53	3	0.29	-0.64	11	1.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.155	0	0	0	0	0	0	0	0	0	2.82e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.155	0	0	0	0	0	0	0	0	0	0.103736863226635	5.03630985960256	0.869	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	47.4	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3	0.773	4.14	1.5	3.62	18.3	0.333	0.119	15.1	60.1	0.873	5.81	5.9	2.52	8.33	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.03630985960256	-100	-100	-100	-100	-100
C79538322	 79538-32-2	Tefluthrin	Tefluthrin	Ion channel Na	pyrethroid ester	Insecticide	736	25	0.034	2	0.0027	24	10	0.42	4.4	6.7	4.9	0.25	4.8	0.29	1.6	6.4	2.3	4.7	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00869	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.05989229285708	-0.4485985148351	6.088	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	42.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.458	0.495	6.11	3.64	5	1.98	0.647	1.26	38.2	12.2	1.33	15.3	14.9	15.8	7.6	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.4485985148351	-100	-100	-100	-100	-100	-100
C79622596	 79622-59-6	Fluazinam	Fluazinam		phenyl-pyridine [urea] halide nitro fluoride	Fungicide	736	112	0.15	3	0.0041	24	20	0.83	3.79	6.9	5.2	0.44	5.5	0.29	-0.11	4.8	3.1	4.3	6.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.113	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	42	0	0	21	0.0725126490749891	-2.96622461933864	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0	0	0	0	1	0	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	45.9	1e+06	1e+06	1e+06	40.2	1e+06	1e+06	45.9	67.3	NA	NA	NA	1.07	-0.455	3.01	3.3	3.82	-0.451	44.7	0.919	7.05	9.58	36.9	2.52	3.91	94.1	88.6	NA	NA	NA	100	100	100	100	100	100	100	100	1.72	1.72	76.7	41.1	1.56	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-3.28833813164322	-100	-100	-100	-2.53822578213066	-100	-100	-2.73508575919624	-3.30324880438445
C797637	 797-63-7	Norgestrel	Norgestrel	PGR	steroid P	Pharmaceutical	582	43	0.074	26	0.045	19	3	0.16	4.37	8.9	6.1	1.6	5	0.29	0.29	13	4.6	4.5	5.8	0.503	0	0.000283	0	0	0.026	0.0436	0.00423	0	0	0.000283	0	0	0	0	0	0	0	0	0	0	0	0	0.0503	0	0	0.189	0	0.000283	0	0	0.026	0.0484	0.00423	0	0	0.000283	0	0	0	0	0	0	0	0	0	0	0	0	0.0503	0	0	0	0	0	18.4	0	10.2023832960071	2.79624162012435	3.471	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	11	6	0.503	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	1e+06	0.751	1e+06	36.9	1e+06	25.6	42.3	1e+06	1e+06	10.6	13	0.226	0.181	0.908	0.0587	0.101	1e+06	1e+06	NA	86.8	NA	26.2	22.7	57.4	39.7	18.3	18.4	91.8	73	103	82.4	134	96.8	37.2	2.18	5.23	NA	50	NA	100	100	100	100	100	100	100	100	200	22.2	76.8	92.2	100	38.3	46	-100	3.26182529342166	-100	-1.38504779996649	-100	-0.842236284555632	-1.58781278936952	-100	-100	0.466824428704452	0.163817065310584	4.99420650914001	5.39086878867885	4.66836980026582	8.73449845331598	6.89334435642212	-100	-100
C79902639	 79902-63-9	Simvastatin	Simvastatin	HMGCR	statin	Pharmaceutical	632	97	0.15	10	0.016	23	17	0.74	3.98	6.1	4.6	0.21	4.8	0.29	1.1	4.5	2.2	3.9	5.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.294	0	0	0	0	0	0	0	0	0	5.85e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0951	0	0	0	0	0	0	0	0	0	7.97750837516249	2.02159173883059	4.675	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.52	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.2	0.333	5.29	0.254	8.27	0.798	3.25	0.999	11	44.5	1.89	26.5	6.88	3.68	1.72	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	17.1	20.6	3.9	17.1	20.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.02159173883059	-100	-100	-100	-100	-100
C79983714	 79983-71-4	Hexaconazole	Hexaconazole	Sterol synthesis	conazole (triazoles)	Fungicide	737	66	0.09	21	0.028	24	8	0.33	3.75	8	4.7	0.6	4.5	0.29	1.1	12	4.2	3.8	4.8	0	0	0	0	0	0.0526	0	0	0.000329	0	0	0	0	0	0	0	0	0	0	0	0.0785	0	0	0	0	0.0429	0	0	0	0	0	2.65e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0564	0	0	0	0	0.00294	0	40.2	0	0	20.1	9.29904142792274	-5	4.155	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.0526	0.0526	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	16.9	11.2	1e+06	1e+06	1e+06	45.2	46.4	NA	NA	NA	6.73	0.68	6.12	0.878	20.5	2.5	24.2	0.0726	49.8	23.5	4.59	1.84	14.7	73.8	58.1	NA	NA	NA	100	100	100	100	100	100	100	100	100	33	76.6	41.1	25	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.56409316784112	-100	-100	-100	-100	0.585117648534453	0.546216656782274
C80057	 80-05-7	Bisphenol A (BPA) (4,4'-Propane-2,2-diyldiphenol) (Phenol, 4,4'-(1-methylethylidene)bis-)	Bisphenol A		phenol-phenol [C]	Plastics	764	117	0.15	20	0.026	26	10	0.38	3.69	7.1	4.8	0.76	4.7	0.29	0.58	8.4	3.4	3.8	5.1	0.68	0	0.0428	0	0	0.0064	0	0	0	0	0.0155	0.0013	0	0	0.000783	0	0.000132	0	0	0	0.00938	0	0	0.00111	0	0	0.385	0	0.0428	0	0	0.0064	0	0	0	0	0.0155	0.0013	0	0	0.000783	0	0.000132	0	0	0	0.00938	0	0	0.00111	0	0	39.1	0	64.9	49.9	51.3	22.5914274994251	5.04077903451782	3.316	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	17	7	0.68	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	0.389	0.131	0.15	5.61	4.64	1.21	2.44	0.595	0.516	0.838	1.05	0.285	0.276	1.16	0.363	0.45	20	1e+06	88.5	86.7	88.8	195	206	188	297	136	161	105	96	116	88.9	35.4	98.7	120	80.6	18.7	50	50	50.8	30	100	30	100	30	100	100	30	100	200	34	41.8	25.4	77.8	93.4	5.39019190088033	7.00604329642539	6.80496717593166	2.56323717083406	2.84507510149155	4.84056577996063	3.79927505548949	5.89438171731322	6.10587503917197	5.38595809578495	5.05113202869654	4.10466853052129	6.20803222821951	5.45647032822141	7.1812798152918	5.8268429879253	1.22924733464383	-100
C80079	 80-07-9	4,4'-Dichlorodiphenyl sulfone (p,p'-Dichlorodiphenyl sulfone) (Benzene, 1,1'-sulfonylbis[4-chloro-)	4,4'-Dichlorodiphenyl sulfone		phenyl-phenyl [SO2] halide	Chemical intermediate	129	13	0.1	13	0.1	5	1	0.2	4.11	6.5	4.9	0.8	3	0.29	0.88	12	2.4	4.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.25490819667178	4.8810573864361	2.816	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	77.4	1e+06	NA	NA	NA	1.35	1.26	6.16	12.1	3.19	12.6	4.69	0.283	13.2	4.32	0.869	1.59	17.9	21.5	41.5	NA	NA	NA	100	100	100	100	100	100	100	100	202	202	77.4	92.9	101	77.4	92.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.8810573864361	-100
C80080	 80-08-0	Dapsone (4,4'-Sulfonyldianiline)	Dapsone	DHFR	aniline-aniline [SO2]	Pharmaceutical	632	8	0.013	8	0.013	23	0	0	4.36	5.8	5.4	0.63	3	0.29	-0.38	9.7	1.5	NA	NA	0.00597	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0105	0	0	0.0912	0	0	0.00597	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0105	0	0	0.0912	0	0	0	0	0	0	0	0.146152630565327	-5	0.968	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00597	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	24.9	88.8	1e+06	43.7	1e+06	1e+06	1e+06	NA	NA	NA	1.55	0.0992	11.4	4.69	5.66	1.15	9.44	0.524	24.8	23.3	1.51	43.7	20.1	8.93	2.06	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	92	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.72973288737661	-100	-100	-100
C80091	 80-09-1	4,4'-Sulfonyldiphenol	4,4'-Sulfonyldiphenol		phenol-phenol [SO2]	Chemical reactant	125	19	0.15	19	0.15	5	0	0	4.32	5.9	4.9	0.71	3	0.29	0.39	9.8	1.5	NA	NA	0.368	0	0	0	0	0.0409	0.000103	0	0	0	0.025	0	0	0	0	0	0	0	0	0	0.0191	0	0	0.0317	0	0	0.368	0	2.43e-05	0	0	0.0409	0.000103	0	0	0	0.025	0	0	0	0	0	0	0	0	0	0.0191	0	0	0.0317	0	0	48.3	0	0	68.4	38.9	13.2921643974947	7.15821242015116	0.908	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	15	6	0.368	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	11.6	4.27	1e+06	35.6	43.7	20.9	27.3	32.8	36.9	48.1	11.7	1.22	1.67	9.35	1.38	1.73	1e+06	1e+06	56.6	86.4	NA	80.1	84.5	116	116	94.1	103	74.5	53.1	86.5	91.8	68.1	83.4	193	3.27	16.6	50	50	NA	100	100	100	100	100	100	100	100	22.2	200	77.1	92.5	25	76.7	92	6.01048382260067	7.49421632593122	-100	5.48083460358972	5.17648051492963	6.27154663992263	5.87494456094924	5.60245173266358	5.42758676892233	5.03405331007184	7.13287367450083	9.70836079749657	9.79232019805759	8.01900004873074	10.8595439517721	9.48848935212872	-100	-100
C80159	 80-15-9	Cumene hydroperoxide (Hydroperoxide, 1-methyl-1-phenylethyl)	Cumene hydroperoxide		phenyl peroxide	Chemical reactant	632	24	0.038	2	0.0032	23	6	0.26	3.86	6.6	4.5	0.2	4.5	0.29	2.2	7.1	2.7	3.9	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18.3956466106011	-0.75968413294905	2.276	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	90.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.825	0.41	2	1.5	3.17	1.91	7.07	12.5	30	4.86	2.31	1.16	14.7	4.98	3.72	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.75968413294905	-100	-100	-100	-100	-100	-100
C80262	 80-26-2	alpha-Terpinyl acetate; 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, acetate	alpha-Terpinyl acetate		carboxylate ene	flavor and fragrance agent	125	6	0.048	6	0.048	5	1	0.2	4.09	4.7	4.3	0.091	3	0.29	0.52	5.8	0.6	4.3	4.3	0	0	0	0	0	0.111	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0924	0	0	0	0	0	0	0	0	0	0.000906	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0632	0	0	0	0	0	0	0	0	0	5.78487846452919	5.26185392512565	2.949	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.111	0.111	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	63.5	25.3	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.172	1.37	1.62	0.151	2.73	0.585	0.862	12.6	58.7	61.6	5.83	33	16.7	2.54	8.14	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.75724601830963	5.76646183194167	-100	-100	-100	-100	-100
C80273	 80-27-3	2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl propanoate (3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, propanoate) (Terpinyl propionate)	2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl propanoate		carboxylate ene	flavor and fragrance agent	125	7	0.056	7	0.056	5	1	0.2	4.01	4.6	4.1	0.095	3	0.29	0.92	5.5	0.58	4.1	4.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00116	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.84798493489904	4.6085683677864	3.768	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	83.3	86	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.29	2.11	6.05	9.39	13.2	3.24	3.3	0.212	50.1	29.5	2.52	15	8.68	3.58	7.79	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.49933989493419	4.71779684063862	-100	-100	-100	-100	-100
C80433	 80-43-3	Dicumyl peroxide (Peroxide, bis(1-methyl-1-phenylethyl)) (Cumene peroxide) (1,1'-(Dioxydipropane-2,2-diyl)dibenzene)	Dicumyl peroxide		phenyl-phenyl [COOC]	Chemical reactant	632	83	0.13	2	0.0032	23	13	0.57	4.02	5.7	4.6	0.16	4.5	0.29	0.75	4	1.7	4.1	4.8	0.344	0	0	0.000142	0.0151	0.0118	0.00176	0	0	0	0	0	0.00179	0	0.000153	0	0.0143	0	0.0667	0	0.00224	0.0096	0	0.00334	0	0	0.0819	0	0	0.000142	0.0151	0.0118	0.00176	0	0	0	0	0	0.00179	0	0.000153	0	0.0143	0	0.0667	0	0.00224	0.0096	0	0.00334	0	0	32.9	0	0	0	11	16.6262443898769	2.44342301193972	5.39	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	11	4	0.344	0	0	1	1	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	17.1	1e+06	27.6	10.9	3.26	8.73	1.99	6.83	2.9	7.07	11.2	8.29	1e+06	1e+06	1e+06	NA	NA	NA	126	13	276	39.7	58.5	34.5	99	86.9	78.5	89.9	35.4	50.5	35.2	5.57	9.89	NA	NA	NA	100	100	100	100	100	100	30	100	200	66.7	75.8	92	6.25	76.7	92	-100	-100	-100	1.2975239765763	-100	0.586773215646675	1.96607894814014	3.75808773937114	2.29566436317744	4.49089313905533	2.66005451677209	2.82076049307236	1.59709946746695	2.47902197814151	2.92569529391702	-100	-100	-100
C80466	 80-46-6	4-(2-methylbutan-2-yl)phenol (4-tert-Pentylphenol) (p-tert-Pentylphenol) (p-tert-Amylphenol) (Phenol, 4-(1,1-dimethylpropyl)-)	4-(2-Methylbutan-2-yl)phenol		phenol alkyl	Chemical reactant	633	35	0.055	35	0.055	23	1	0.043	3.74	6.3	4.9	0.59	3	0.29	-0.03	11	2.5	4.4	4.4	0.456	0	0	0	0.00676	0.000114	0	0.000434	0	0	0	0	0	0	0.00238	0	0.0197	0	0.0645	0	0.0202	0	0	0	0	0	0.456	0	0	0	0.00676	0.000114	0	0.000434	0	0	0	0	0	0	0.00238	0	0.0197	9.77e-05	0.0645	0	0.0202	0	0	0	0	0	28.5	0	0	51.9	26.8	22.8963083295061	8.5218478388452	3.093	5	5	-1.76	1	1	-1.523	0	0	-10000	0	0	-10000	13	5	0.456	0	0	1	1	1	1	1	0	23 ER Agonist	0	0	1e+06	1e+06	1e+06	9.96	13.4	5.14	7.87	3.11	6.01	0.552	1.2	2.25	2.44	44.2	6.06	3.3	1e+06	1e+06	NA	NA	NA	107	67.5	132	123	116	101	79.5	86.6	83.8	57	29.8	39.8	108	2.43	18.5	NA	NA	NA	100	100	100	100	100	100	30	100	200	22.2	77.4	92	25	38.3	46	-100	-100	-100	7.3719175843669	6.93145921393164	8.35404007979277	7.72157764168234	9.09996639268228	8.12188503223895	11.6666500105093	10.513787224599	8.46360901522832	9.63374025585788	5.71284264553884	8.66283711688954	8.52970969166981	-100	-100
C80546	 80-54-6	Benzenepropanal, 4-(1,1-dimethylethyl)-alpha-methyl- (2-(4-tert-Butylbenzyl)propionaldehyde) (3-(4-tert-butylphenyl)-2-methylpropanal)	3-(4-tert-Butylphenyl)-2-methylpropanal		phenyl aldehyde	Cosmetics/flavor and fragrance agent	125	10	0.08	10	0.08	5	1	0.2	4.05	4.6	4.4	0.18	3	0.29	-0.61	5.5	0.56	4.5	4.5	0	0	0	0	0	0.166	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00626	0.00582	0	0	0	0	0	0	0	0	0	0.0122	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00626	0.00582	0	0	0	0	0	0	0	0	0	16.7317423196942	6.24233281947535	3.434	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.166	0.166	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.8	31	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.9	0.838	11.3	18.6	8.34	7.43	0.0775	0.668	49.1	59.7	0.775	4.75	12.3	8.31	10.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.55138567188125	5.93327996706945	-100	-100	-100	-100	-100
C80568	 80-56-8	alpha-Pinene (Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-)	alpha-Pinene		alkene cyclo	Chemical reactant/Fragrance agent/Solvent	125	1	0.008	1	0.008	5	0	0	4.9	4.9	4.9	0	3	0.29	NA	6.5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.161	0	0	0	0	0	0	0	0	0	0	3.85e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.161	0	0	0	0	0	0	0	0	0	0	10.8658593809902	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.44	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.433	0.277	3.22	0.738	1.96	0.915	0.365	0.219	22.8	7.43	4.14	9.32	14.1	4.09	4.92	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C8000348	 8000-34-8	Clove leaf oil (Oil of clove leaf, Madogoscar) (Oils, clove)	Clove leaf oil		oil	Natural product	582	22	0.038	4	0.0069	19	2	0.11	4.28	6.5	5	0.37	4.8	0.29	0.9	5.7	2.2	4.8	4.9	0.0381	0	0	0.0105	0	0	0	0	0	0	0	0	0	0	0	0.00729	0	0	0	0	0.0387	0	0	0	0	0	0.00458	0	0	7.44e-05	0	1.01e-06	0	0	0	0	0	0	0	0.044	0	0.00729	0	0	0	0	0.0297	0	0	0	0	0	0	0	0	0	0	0	1.71607902990115	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0381	0	0	1	0	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	5.73	1e+06	10.9	1e+06	1e+06	1e+06	1e+06	4.77	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.48	51.2	20.1	31.6	14.6	8.01	0.263	0.189	36.1	7.61	14.3	2.5	7.98	4.51	15.6	NA	NA	NA	50	50	50	50	50	50	50	50	100	100	38.3	46	25	38.3	46	-100	-100	-100	-100	1.93285697179662	-100	0.978165704787344	-100	-100	-100	-100	2.23721441311948	-100	-100	-100	-100	-100	-100
C8000417	 8000-41-7	Terpineol	Terpineol		alcohol ter alkene cyclo	cosmetic/flavor and fragrance agent	125	1	0.008	1	0.008	5	0	0	4.63	4.6	4.6	0	3	0.29	NA	5.6	0	NA	NA	0	0	0	0	0	0	0	0.0566	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0566	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.57	0	11.8755670311979	5.60894881468856	2.936	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0566	0.0566	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	23.6	1e+06	1e+06	NA	NA	NA	3.63	0.484	5.32	2.07	0.472	1.55	0.13	0.364	17.7	4.49	1.6	1.95	25.8	5.93	7.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.60894881468856	-100	-100
C8001545	 8001-54-5	Benzalkonium chloride (Alkyl* dimethyl benzyl ammonium chloride *(50%C12, 30%C14, 17%C16, 3%C18))	Benzalkonium chloride		quaternary ammonium salt	Preservative/algaecide/cold sterilization	125	22	0.18	0	0	5	4	0.8	4.16	5.4	4.8	0.41	4.9	0.29	0.093	1.7	1.2	4.6	5.4	0	0.0529	0.00308	0	0	0	0	0	0.0155	0	0	0.0299	0	0	0	0	0	0	0.0161	0	0	0	0	0	0	0.0475	0	0	0.000128	0	0	0	0	0	0	0	0	0.0104	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00111	NA	NA	NA	NA	NA	0.544694949244468	-0.529750113753637	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.0529	0.0529	1	0	1	0	0	0	1	11 BAI low Z	1	0	1e+06	28.6	9.98	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.4	42.7	NA	78.4	87.8	2.7	0.642	8.36	4.7	3	1.24	38	7.39	10.7	3.65	10.5	3.17	24.8	71.4	107	NA	59.1	59.1	100	100	100	100	100	100	100	100	236	236	90.5	109	2.17	40.5	109	-100	-1.79142350339682	-0.228363386774939	-100	-100	-100	-100	-100	-100	-0.190622534210589	-100	-100	-100	-100	-100	-100	0.259727027936912	-0.69806817232275
C8004920	 8004-92-0	C.I. Acid yellow 3; C.I. Acid Yellow 4	C.I. Acid yellow 3 disodium salt		phenyl sulfuric acid dye	Dye	125	6	0.048	6	0.048	5	1	0.2	4.27	4.8	4.5	0.19	3	0.29	0.59	6.3	0.57	4.3	4.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14.7	0	1.51045459512411	5.42571968096699	0.542	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	26.7	1e+06	1e+06	NA	NA	NA	3.09	0.315	3.45	0.776	2.17	0.903	0.242	0.37	8.77	10.2	1.4	2.33	30.7	9.28	14.5	NA	NA	NA	100	100	100	100	100	100	100	100	213	213	81.8	98.2	107	81.8	98.2	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.42571968096699	-100	-100
C8006904	 8006-90-4	Peppermint oil	Peppermint oil		alkane cyclo ketone carbxylate	Natural product	125	8	0.064	8	0.064	5	0	0	4.41	5.5	4.7	0.3	3	0.29	0.81	8.7	1.1	NA	NA	0.00084	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.069	0	0	0.0171	0	0	0.00084	0	0	0	0	1.81e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.069	0	0	0.0171	0	0	0	0	0	0	0	12.1700838792238	6.68010038625282	3.025	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00084	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	16.4	1e+06	1e+06	26.3	1e+06	1e+06	1e+06	NA	NA	NA	3.41	1.35	6.86	6.82	12.6	3.33	1.4	6.06	32.8	9.99	14.1	45.5	1.71	5.85	7.04	NA	NA	NA	50	50	50	50	50	50	50	50	100	100	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.87660053557939	-100	-100	6.48360023692625	-100	-100	-100
C8007703	 8007-70-3	Anise oil	Anise oil		oil	Natural product	125	18	0.14	18	0.14	5	1	0.2	4.24	5.6	4.7	0.25	3	0.29	0.68	8.7	1.3	4.3	4.3	0.0422	0.0124	0.0039	0.00582	0	0	0	0	0	0	0.0039	0	0	0	0.0628	0	0	0	0	0	0.036	0	0	0	0	0	0.00443	0	0.0039	0	0	9.58e-07	0	0	0	0	0.0039	0	0	0	0.0121	0	0	0	0	0	0.0443	0	0	0	0	0	0	0	0	0	0	0	6.48702461794375	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	3	0.0422	0	1	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	7.06	1e+06	24.8	29.3	21.1	25.2	21.6	23.6	1e+06	1e+06	4.17	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	57	NA	45.3	33.5	67	86.6	57.9	35.9	0.103	3.66	33.6	18.1	0.7	33.2	6.22	15.5	14.5	NA	25	NA	50	50	50	50	50	50	50	50	100	100	38.3	46	25	38.3	46	-100	6.74769486544248	-100	6.01753355257172	5.76997957020732	6.2574071402412	5.9937788658819	6.22263655229204	6.09116696901138	-100	-100	8.79599942790198	-100	-100	-100	-100	-100	-100
C8018017	 8018-01-7	Mancozeb	Mancozeb				764	129	0.17	57	0.075	26	7	0.27	3.8	8	5.3	0.84	4.6	0.29	0.74	11	4.2	4.1	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.106	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0	0.613929091134672	2.078	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	32.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.378	0.117	0.892	0.113	0.828	1.09	1.41	0.101	30.1	14.5	1.55	16.9	6.16	2.17	6	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.613929091134672	-100	-100	-100	-100	-100	-100
C80844071	 80844-07-1	Etofenprox (Ethofenprox) (Benzene, 1-((2-(4-ethoxyphenyl)-2-methylpropoxy)methyl)-3-phenoxy-)	Etofenprox	Ion channel Na	pyrethroid ether	Insecticide	632	9	0.014	0	0	23	2	0.087	3.89	5.9	5.3	0.35	5	0.29	-0.94	2.8	2	4.7	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18.6231639972891	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.58	0.176	19.5	1.17	5.69	3.65	1.02	1.9	16.7	14.8	1.47	8.48	4.31	6.62	12.7	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C81072	 81-07-2	Saccharin (1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide) (1,1-Dioxo-1,2-dihydro-1lambda6-benzo[d]isothiazol-3-one)	Saccharin		phenyl isothiazole	Sweetening Agents	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.817753655981189	NA	-0.117	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	16	4.84	6.31	5.03	2.37	1.52	0.241	0.318	2.06	2.78	3.84	13.6	12.8	5.77	18.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C81812	 81-81-2	Warfarin (Coumadin)	Warfarin	F2	warfarin-like	Pharmaceutical	632	11	0.017	0	0	23	2	0.087	4.16	5.4	4.4	0.2	5.1	0.29	1	0.8	1.2	4.4	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19.9576343458909	NA	2.702	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.53	0.284	4.6	1.45	0.981	1.76	5.62	0.616	17.1	17.3	5.12	9.33	19.7	8.4	6.43	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C81889	 81-88-9	Rhodamine B	Rhodamine B		aniline dye	Dye	125	20	0.16	20	0.16	5	1	0.2	3.83	6.1	4.6	1	3	0.29	0.37	10	2.2	4.2	4.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.22106178607728	10.7844684159977	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	13.6	3.82	26	9.69	10.6	4.99	1.81	0.27	5.93	0.878	0.94	1.42	2.52	22.8	25.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	1.56	76.7	92	-100	-100	-100	-100	-100	10.7844684159977	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C81903	 81-90-3	Phenolphthalin	Phenolphthalin		phenol-phenol [C] phenyl carboxylic acid	Stains and dyes	582	15	0.026	15	0.026	19	1	0.053	4.05	6.7	4.9	0.85	3	0.29	0.8	13	2.7	5.4	5.4	0.0375	0	0.0336	0	0	0	0	0	0	0	0.0287	0.0157	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0375	0	0.0336	0	0	0	0	0	0	0	0.0287	0.0157	0	0	0	0	0	0	0	0	7.98e-05	0	0	0	0	0	0	0	0	0	0	21.7504856769455	6.37468302020988	3.355	4	3	-3.67	0	0	-10000	0	0	-10000	0	0	-10000	5	2	0.0375	0	1	0	0	1	0	0	0	13 Weak active or BAI other	0	0	11.5	3.06	4.35	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	32.5	43.2	1e+06	1e+06	1e+06	1e+06	1e+06	57.5	90.8	77.7	1.61	0.799	9.24	4.83	3.67	3.79	2.3	0.386	56.8	51.5	10.1	19.4	11.1	2.68	4.57	50	50	50	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	6.02333789635761	7.98889550629235	7.4666584814422	-100	-100	-100	-100	-100	-100	-100	-100	5.26078808488815	5.13373513206907	-100	-100	-100	-100	-100
C81131706	 81131-70-6	Pravastatin sodium	Pravastatin sodium	HMGCR	statin	Pharmaceutical	632	8	0.013	8	0.013	23	0	0	4.24	5.4	4.8	0.19	3	0.29	-0.24	8	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.96256758917864	NA	3.147	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.63	2.43	6.73	0.74	2.16	1.17	1.54	0.495	3.63	4.43	2.58	15.9	20.9	7.17	4.55	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C81334341	 81334-34-1	Imazapyr	Imazapyr	ALS	imidazolinone pyridine carboxylic acid	Herbicide	736	6	0.0082	6	0.0082	24	0	0	4.58	6.3	5	0.27	3	0.29	1.3	11	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.626822606143745	NA	1.207	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.61	0.454	7.34	2.84	2.71	6.55	0.328	0.0689	0.83	5.22	2.5	5.69	19.9	3.92	3.11	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.5	91.8	100	76.5	91.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C81335377	 81335-37-7	Imazaquin	Imazaquin	ALS	imidazolinone pyridine carboxylic acid	Herbicide	736	10	0.014	10	0.014	24	0	0	4.3	5.9	5.4	0.65	3	0.29	-0.62	10	1.6	NA	NA	0	0	0	0	0	0	0.000129	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.165	0	0	0	0	0	0	0	0	0.000129	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.165	0	0	0	0	0	0	0	1.4864191969776	5.94525009545809	2.193	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.000129	0.000129	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	49.6	28.8	1e+06	1e+06	1e+06	NA	NA	NA	10.4	0.634	1.43	0.916	1.03	0.72	0.321	0.184	12	7.18	25.7	41.6	18.8	3.89	7.73	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	77.2	92.6	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.54171449787726	6.34878569303893	-100	-100	-100
C81335775	 81335-77-5	Imazethapyr (Pursuit)	Imazethapyr	ALS	imidazolinone pyridine carboxylic acid	Herbicide	736	7	0.0095	7	0.0095	24	0	0	4.27	5.8	5	0.5	3	0.29	-0.034	9.7	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.89904151351372	NA	1.882	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.11	0.418	2.33	1.67	1.94	0.67	0.124	0.309	1.86	1.28	0.887	5.77	19.7	1.79	9.25	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	91.9	100	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C81405858	 81405-85-8	Imazmethabenz	Imazethabenz	ALS	Pharma Class 4.306	Herbicide	125	2	0.016	2	0.016	5	0	0	4.46	5	4.7	0.39	3	0.29	0	6.8	0.53	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.4868423677382	NA	2.341	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.45	4.27	8	2.16	3.14	0.46	0.14	0.597	11.8	0.416	1.38	13.1	1.23	3.21	7.59	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C81406373	 81406-37-3	Fluroxypyr-meptyl (Acetic acid, ((4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy)-, 1-methylheptyl ester) (Fluroxypyr 1-methylheptyl ester)	Fluroxypyr-meptyl		pyridine carboxylate halide amine	Herbicide	736	69	0.094	4	0.0054	24	13	0.54	3.82	5.9	4.6	0.086	4.7	0.29	1.8	4.2	2.1	4.5	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.466010017463291	NA	4.782	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	15.5	2.68	24.5	5.59	15.1	4.1	1.52	0.163	14.9	17.8	4.45	34.8	3.35	5.33	3.13	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	41.1	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C81741288	 81741-28-8	Tri-n-butyl tetradecyl phosphonium chloride	Tributyltetradecylphosphonium chloride		quaternary ammonium salt	Mictobiocide	157	48	0.31	2	0.013	5	5	1	4.49	8.1	5.3	0.78	5.5	0.29	1.3	8.9	3.6	4.6	6.1	0.0657	0.0185	0	0	0	0	0	0.371	0.0126	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.9e-05	0	0	0	0	0	0	0.385	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.36094174960456	0.130873877656561	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	8	5	0.371	0.3053	1	0	1	0	1	1	1	13 Weak active or BAI other	0	0	28	11.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11	10.2	1e+06	1e+06	29.6	1e+06	0.00779	1.23	4.27	67	97	NA	1.34	0.146	3.24	-1.09	2.62	-1.37	50.7	59.6	13.2	0.662	90	3.02	115	58	115	50	50	NA	100	100	100	100	100	100	100	100	200	200	76.7	3.68	0.39	76.7	92	-3.82683842965222	-2.5439568590799	-100	-100	-100	-100	-100	-100	-100	-1.30459548322504	-1.19249423402606	-100	-100	-2.22095348344065	-100	8.98097050664676	2.50131838308561	0.653540620943986
C81777891	 81777-89-1	Clomazone	Clomazone		phenyl acetanilide chloro	Herbicide	736	12	0.016	12	0.016	24	0	0	4.13	7.1	4.6	0.4	3	0.29	2.1	14	3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.9e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.12e-06	0	0	0	0	0	0	0	0	0	0	0.089030014052121	-5	2.481	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40	53.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.43	0.37	1.85	2.13	3.12	3.82	2.14	0.421	28.7	26.1	1.22	17.2	12.2	16	8.36	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.71362222486059	-100	-100	-100	-100	-100	-100
C818611	 818-61-1	2-Hydroxyethyl acrylate (2-propenoic acid, 2-hydroxyethyl ester)	2-Hydroxyethyl acrylate		alcohol pri carboxylate	imbed media/artificial nails	125	12	0.096	12	0.096	5	1	0.2	3.97	4.7	4	0.081	3	0.29	1.8	5.7	0.71	4.1	4.1	0	0	0	0	0	0	0.000994	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.228	0	0	0	0	0	0	0	0	2.76e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.124	0	0	0	0	0	0	0	0.221556947402875	6.24657724535778	-0.081	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.000994	0.000994	0	0	0	0	1	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	44.9	21.2	1e+06	1e+06	1e+06	NA	NA	NA	1.04	0.155	2.76	0.829	1.28	4.84	0.33	0.378	14	7.13	37	62	2.93	1.74	4.61	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	34.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.68951454781674	6.80363994289882	-100	-100	-100
C82688	 82-68-8	Pentachloronitrobenzene (PCNB) (Quintozene)	Pentachloronitrobenzene		phenyl nitro chloro	Fungicide	736	49	0.067	2	0.0027	24	8	0.33	4.13	5.8	4.7	0.28	4.6	0.29	1.2	4.1	1.7	4.5	4.7	0	0	0	0	0	0.00803	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0952	0	0	0	0	0	0	0	0	0	1.8e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00422	0	0	0	0	0	0	0	0	0	0.0838504559345165	0.808019955880925	3.583	1	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	2	1	0.00803	0.00803	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	45.1	11.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.05	0.0425	17.8	10.5	7.64	10.2	6.08	19.9	53.1	32.4	2.92	3.31	12.6	2.66	7.1	NA	NA	NA	100	100	100	100	100	100	100	100	100	33	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.18664688376669	1.80268679552854	-100	-100	-100	-100	-100
C822060	 822-06-0	1,6-Diisocyanatohexane (1,6-Hexamethylene diisocyanate)	1,6-Diisocyanatohexane		isocyanate	Chemical reactant	632	1	0.0016	1	0.0016	23	1	0.043	6.07	6.1	6.1	0	3	0.29	NA	11	0	4.7	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.35901769434655e-09	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.63	1.94	5.62	0.88	1.48	0.779	4.94	2.41	1.37	2.18	2.59	6.72	9.15	6.87	7.54	NA	NA	NA	100	100	100	100	100	100	100	100	203	203	77.8	93.4	102	77.8	93.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C82385420	 82385-42-0	Saccharin sodium salt hydrate	Sodium saccharin hydrate		phenyl isothiazole	Food additive (Sweetener)	632	7	0.011	7	0.011	23	0	0	4.28	5.9	5.4	0.8	3	0.29	-0.17	10	1.6	NA	NA	0.0257	0	0	0	0	0	0	0.144	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0257	0	0	0	0	0	0	0.144	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	62.6	0	0.74872503552769	-5	-0.514	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.144	0.1183	0	0	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.9	1e+06	35.3	2.24	1e+06	1e+06	NA	NA	NA	3.32	0.808	3.22	0.914	0.136	0.598	7.92	3	11.3	19.3	1.05	60.2	131	4.12	3.68	NA	NA	NA	100	100	100	100	100	100	100	100	191	191	73.1	87.8	23.8	73.1	87.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.04665096846316	9.10492696076731	-100	-100
C824395	 824-39-5	Sodium 2-nitrophenolate (Sodium o-nitrophenolate)	Sodium 2-nitrophenolate		phenol nitro	Plant growth regulator	125	2	0.016	2	0.016	5	0	0	4.2	4.3	4.3	0.069	3	0.29	2.8e-14	4.4	0.093	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0873	0	0	0	0	0	0	0	0	0	5.58e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0873	0	0	0	0	0	0	0	0	0	4.86090183562832	5.15496142882883	1.877	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	55.4	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.5	0.167	1.04	2.21	1.47	1.25	0.197	0.331	17.5	35.9	3.9	6.32	16.8	7.48	9.59	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.15496142882883	-100	-100	-100	-100	-100
C824782	 824-78-2	Phenol, 4-nitro-, sodium salt) (p-Nitrophenol sodium salt	Sodium 4-nitrophenolate		phenol nitro	Plant growth regulator	632	4	0.0063	4	0.0063	23	1	0.043	3.84	5.8	5.7	0.13	3	0.29	-1.1	9.7	2	5.4	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.75220209945081	NA	1.906	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.06	3.5	15.8	2.68	1.33	2.82	0.377	0.36	5.63	1.82	4.04	4.23	5.95	3	2.09	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C82469792	 82469-79-2	N-BUTYRYL TRI-N-HEXYL CITRATE	Butyryl trihexyl citrate		carboxylate multi	Plasticizer	632	6	0.0095	0	0	23	3	0.13	4.27	5.8	5.4	0.43	5.2	0.29	-0.55	2	1.5	4.9	5.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.85312668756238	NA	6.882	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.16	0.485	0.0439	1.01	0.0496	0.587	0.502	0.641	2.85	3.16	1.3	4.56	46.5	20.5	10.3	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C82558507	 82558-50-7	Isoxaben	Isoxaben		phenyl-oxazole [CON] alkoxy	Herbicide	736	29	0.039	29	0.039	24	1	0.042	4.16	6.6	5.3	0.75	3	0.29	-0.012	12	2.5	5.1	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.236	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.236	0	0	0	0	0	0	0	0	0	4.16208072375938	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0	0	0	1	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	63.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.37	1e+06	1e+06	1e+06	55.8	1e+06	NA	NA	NA	102	0.0527	1.5	3.7	2.35	8.18	0.235	0.138	15.6	19.9	2.93	3.19	5.01	38.2	11.7	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	74.3	89.1	100	76.9	89.1	-100	-100	-100	4.62871476912705	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.36684953413601	-100
C826620	 826-62-0	4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-	3a,4,7,7a-Tetrahydro-4,7-methanoisobenzofuran-1,3-dione		phthalate anhydride	Food contact substance	632	4	0.0063	4	0.0063	23	0	0	4.25	5.7	4.7	0.47	3	0.29	0.64	9.2	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.49502663313972	NA	-0.381	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.1	0.198	3.33	1.28	1.1	1.05	1.25	0.324	5.44	2.02	0.516	6.57	9.87	5.36	3.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C82640048	 82640-04-8	Raloxifene hydrochloride	Raloxifene hydrochloride	ESR1 ESR2	phenol-phenol	Pharmaceutical	582	188	0.32	43	0.074	19	16	0.84	4.29	10	4.9	0.53	4.6	0.29	2.4	19	6	4.5	4.9	0	1.01	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.711	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	99	86.4	0	92.7	9.34221801284635	12.0712726101998	4.779	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	13	4	1.01	1.01	1	1	1	0	0	0	1	24 ER Antagonist	0	0	0.00763	4.76e-05	0.0253	0.0326	0.0466	0.015	0.0893	0.0459	0.0445	0.00183	0.001	1e+06	1e+06	1e+06	1e+06	1e+06	0.00507	0.00483	101	99.9	99.3	277	597	234	468	195	253	135	117	2.72	8.9	13.2	-1.13	22.3	117	105	50	50	50	100	100	100	100	100	100	100	100	200	200	17.1	46	6.25	34.3	92	11.3129747878452	18.8504883873177	9.53331674999554	10.2920833331759	9.76164024333966	11.4445501632911	8.7960314242338	9.78411084248497	9.83009882774875	14.5678302565838	15.4650196441994	-100	-100	-100	-100	-100	13.608201401401	13.6801978709809
C82657043	 82657-04-3	Bifenthrin (Biphenthrin)	Bifenthrin	Ion channel Na	pyrethroid ester	Insecticide	736	28	0.038	2	0.0027	24	7	0.29	4.33	6.5	5	0.54	5	0.29	0.86	5.2	2.2	4.7	5.8	0	0	0	0	0	0.0289	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0538	0	0	0	0	0	0	0	0	0	0	0.000233	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0161	0	0	0	0	0	0	11.5	0	0	5.76	10.6921988521551	-5	7.383	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0289	0.0289	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	12.9	29.1	1e+06	1e+06	1e+06	1e+06	47	NA	NA	NA	2.04	0.59	17.2	0.188	4.52	2.34	1.69	3.1	58.6	19.2	6.28	18.8	32.3	20.9	59.3	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.5	91.8	25	76.5	90.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.333180793165138	-100	-100	-100	-100	-100	-1.11569108784952
C827190	 827-19-0	Sodium 2,5-dimethylbenzenesulfonate (Benzenesulfonic acid, 2,5-dimethyl-, sodium salt)	Sodium 2,5-dimethylbenzenesulfonate		phenyl sulfuric acid	Cleaner/degreaser	125	1	0.008	1	0.008	5	0	0	5.44	5.4	5.4	0	3	0.29	NA	8.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.325	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.325	0	0	0	0	0	0	0	6.12611602980294	9.43599997446324	1.505	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.6	1e+06	1e+06	1e+06	NA	NA	NA	2.2	0.501	4.41	2.36	1.83	1.13	0.0493	0.243	17.3	4.22	7.65	69.8	10.4	12.4	5.65	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	34.3	8.23	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.43599997446324	-100	-100	-100
C827214	 827-21-4	Benzenesulfonic acid, 2,4-dimethyl-, sodium salt	Benzenesulfonic acid, 2,4-dimethyl-, sodium salt		phenyl sulfuric acid	Hydrotrope (solubilizer)/not surfactant	125	10	0.08	10	0.08	5	0	0	4.17	4.9	4.6	0.16	3	0.29	-0.11	6.5	0.73	NA	NA	0.0412	0.101	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0162	0.000611	0.0721	0	0.0221	0	0	0	0	0	0	0.0412	0.101	0	4.13e-07	0	0	0	0	0	0	0	0	0	0	0	0.0162	0.000611	0.0721	0	0.0221	0	0	0	0	0	0	40.6	0	0	11.5	17.4	6.77178300429012	5.93143525917533	1.504	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	3	0.101	0.0598	0	1	1	0	0	1	0	24 ER Antagonist	0	0	1e+06	1e+06	1e+06	1e+06	36.3	1e+06	25.5	33.9	12.8	1e+06	20.8	1e+06	1e+06	1e+06	1e+06	28.5	1e+06	1e+06	NA	NA	NA	9.51	29.6	15	84.4	34.8	77.2	3.42	92.7	15.3	4.6	2.14	9.03	27	2.22	8.48	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	5.45192561310332	-100	5.9762090011233	5.55347878066931	6.99946971147464	-100	6.27866721110064	-100	-100	-100	-100	5.32886123758079	-100	-100
C828002	 828-00-2	Dimethoxane (2,6-Dimethyl-m-dioxan-4-ol acetate )	Dimethoxane		carboxylate ether	Preservative/chemical additive	632	6	0.0095	2	0.0032	23	2	0.087	4.13	5.9	4.9	1.1	4.8	0.29	0.17	3.8	1.7	4.7	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.529340961808258	-1.13055810393966	0.304	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	71.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.32	0.401	6.55	1.14	0.544	0.216	0.791	0.14	4.51	35.2	0.14	3.62	5.37	2.65	5.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.13055810393966	-100	-100	-100	-100	-100
C83329	 83-32-9	Acenaphthene	Acenaphthene		PAH	Chemical intermediate/coal tar component	632	3	0.0047	3	0.0047	23	0	0	4.12	5.8	4.9	1.1	3	0.29	0.13	9.6	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	17.6900457966209	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.31	0.924	7.07	10.5	9.34	15.5	0.93	0.593	14.2	3.59	2.63	5.41	25.4	1.18	6.08	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C83410	 83-41-0	1,2-Dimethyl-3-nitrobenzene	3-Nitro-o-xylene		phenyl nitro	Chemical reagent	632	6	0.0095	6	0.0095	23	0	0	4.29	5.8	4.8	0.76	3	0.29	0.27	9.7	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.1	0	0	0	0	0	0	0	0	0	0	5.72e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.1	0	0	0	0	0	0	0	0	0	0	1.55170562688633	5.45394053343484	2.112	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	45.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.404	0.55	4.31	1.59	2.92	1.21	0.266	0.431	37	13.1	1.23	3.67	16.4	5.77	3.55	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.45394053343484	-100	-100	-100	-100	-100	-100
C83670	 83-67-0	Theobromine	Theobromine	PDEx (?) [ PDE3 PDE4 PDE5 ]	caffeine-like	Natural product/Pharmaceutical	632	3	0.0047	3	0.0047	23	0	0	4.64	6.2	5.3	0.9	3	0.29	0.26	11	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00412611672771116	NA	-0.02	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.15	0.361	4.09	1.42	0.467	1.05	0.399	0.319	5.6	0.105	1.34	7.83	12.7	7.76	6.67	NA	NA	NA	100	100	100	100	100	100	100	100	84	84	38.3	46	42	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C83885	 83-88-5	Riboflavin	Riboflavin		flavin	Vitamin	125	6	0.048	6	0.048	5	0	0	4.34	6	5	0.73	3	0.29	0.31	10	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0752	0	0	0	0	0	0	0	0	0	1.98e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0752	0	0	0	0	0	0	1.30072906237039	6.5707859250187	-0.881	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	24.8	1e+06	NA	NA	NA	3.89	1.5	8.89	5.04	3.44	0.94	0.123	0.0251	2.74	4.16	2.16	8.92	17.5	47.2	10.9	NA	NA	NA	100	100	100	100	100	100	100	100	20.9	188	38.3	46	88.4	72.1	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.5707859250187	-100
C834128	 834-12-8	Ametryn  ((2-Ethylamino)-4-(isopropylamino)-6-(methylthio)-s-triazine)	Ametryn		triazine amine sulfide	Herbicide	736	15	0.02	15	0.02	24	0	0	4.3	6.3	4.8	0.45	3	0.29	0.91	11	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.16201459719673e-14	NA	3.471	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.54	4.8	0.195	0.679	1.75	2.58	0.153	0.227	6.86	11.8	0.397	2.65	12.1	2.51	13.6	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C83657243	 83657-24-3	Diniconazole	Diniconazole	Sterol synthesis	conazole (triazoles)	Fungicide	737	83	0.11	16	0.022	24	16	0.67	3.73	8.2	4.7	0.21	4.6	0.29	1.9	12	4.5	4.3	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	36.1	0	0	18.1	3.81129745414636	-0.33216454493692	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	1	0	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	50.4	62.9	NA	NA	NA	0.673	0.225	0.918	3.93	1.06	8.02	41.4	0.725	8.35	10.1	2.06	3.36	4.74	72.7	57.1	NA	NA	NA	100	100	100	100	100	100	100	100	10	10	89.9	48.2	25	89.9	108	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.900819135003152	-100	-100	-100	-100	-100	-100	0.116627033247893	-0.2123015330555
C838857	 838-85-7	Diphenyl phosphate	Diphenyl phosphate		phenyl phosphate	Chemical intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.933082493923	NA	2.603	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.84	7.68	1.73	8.96	1.39	0.454	0.362	0.0464	6.55	1.46	0.826	4.43	15.5	5.83	7.02	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C838880	 838-88-0	4,4'-Methylenebis(2-methylaniline)	4,4'-Methylenebis(2-methylaniline)		aniline-aniline [C]	Dye precursor	633	19	0.03	1	0.0016	23	3	0.13	4.2	5.8	4.4	0.17	4.8	0.29	1.4	3.6	1.6	3.8	5.6	0.0149	0	0	0	0	0.0831	0	0	0	0	0	0	0	0	0	0	0	0	0.0329	0	0.0168	0	0	0	0	0	0	0	0	0	0	0.016	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0519	8.99e-07	0	0	0	0	39.1	0	0	19.3	19.5	2.53220220259797	-5	2.826	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	10	4	0.0831	0.0682	0	1	1	1	0	1	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	45.5	51.3	42.8	44.7	39.1	46.6	42.1	1e+06	4.33	11	1e+06	1e+06	63.1	1e+06	1e+06	NA	NA	NA	44.7	57.3	136	145	36.9	47.5	39	16.9	40	21.6	1.63	13.5	55.6	21.2	9.62	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-0.923277323768822	-1.10140164391173	-0.832455854516212	-0.896941622219942	-0.698221524826002	-0.958742633837352	-0.807973665552812	-100	2.2530851449725	-100	-100	-100	-1.89098406575478	-100	-100
C83834597	 83834-59-7	2-Ethylhexyl trans-4-methoxycinnamate	2-Ethylhexyl trans-4-methoxycinnamate		phenyl carboxylate alkoxy	Sunscreen	125	4	0.032	4	0.032	5	0	0	4.33	4.5	4.4	0.075	3	0.29	0.27	5.1	0.16	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.166	0	0	0	0	0	0	0	0	0	0	4.08e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.166	0	0	0	0	0	0	0	0	0	0	11.7104096009133	-5	4.999	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.45	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.34	2.69	1.84	13.5	2.76	2.82	0.754	0.54	23.8	10.2	0.896	13	1.06	9.68	3.51	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C84162	 84-16-2	meso-Hexestrol	meso-Hexestrol	ESR1	phenol-phenol [CC]	Pharmaceutical	582	110	0.19	33	0.057	19	17	0.89	4.23	9.9	4.6	0.15	4.6	0.29	1.7	18	5.6	4.2	5	1.03	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.729	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	77.5	0	100	57.1	78.2	24.3595899609349	11.2402705502404	5.046	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	18	7	1.03	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	0.000277	0.0229	0.0229	0.0758	0.0903	0.0309	0.154	0.0266	0.0202	0.00312	0.00317	0.00333	0.00333	0.000135	0.000263	0.00524	32.2	58.6	102	102	99.2	145	158	104	139	94.1	88.7	103	92.5	91.5	113	106	96.8	151	98.5	61.3	50	50	50	100	100	100	100	100	100	100	100	200	200	7.66	20.6	9.38	76.7	92	16.4797552038945	9.92527223336504	9.92527223336504	9.2833535709609	9.02348407824803	10.6155801894606	8.23096277050167	10.8380454602052	11.2466598322274	14.0197370517953	13.9961334346803	13.4443461265116	14.2328235512261	19.2352126694408	18.2451395585293	12.7677520831135	0.852146447021678	-0.03680659021904
C84617	 84-61-7	Dicyclohexyl phthalate (1,2-Benzenedicarboxylic acid, dicyclohexyl ester)	Dicyclohexyl phthalate		phthalate	Plastics	126	25	0.2	25	0.2	5	1	0.2	4.07	6	4.5	0.34	3	0.29	1.1	10	2	4.5	4.5	0.0554	0	0	0.0563	0	0.071	0	0	0	0	0	0	0.0136	0	0.0181	0	0	0	0	0	0	0.00271	0	0	0	0	0.0081	0	0	0.00114	0	0.0503	0	0	0	0	0	0	0.000383	0	0	0	0	0	0	0	0	0.00271	0	0	0	0	10.9	0	0	0	3.64	11.6091328221448	-5	4.698	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	3	0.071	0.0156	0	1	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	31.2	1e+06	38.9	1e+06	12.4	1e+06	1e+06	1e+06	2.79	17.9	1e+06	1e+06	1e+06	51.9	1e+06	NA	NA	NA	86.8	1.22	218	13.9	27.2	7.55	22.1	1.71	40.7	32.5	3.72	10.9	22.7	60.7	19.4	NA	NA	NA	100	100	100	100	100	100	30	100	69.7	209	80.1	43	104	80.1	96.1	-100	-100	-100	5.67669901565929	-100	5.34922366003809	-100	7.04660497971316	-100	-100	-100	9.50375160660989	-100	-100	-100	-100	5.47441897084876	-100
C84662	 84-66-2	1,2-Benzenedicarboxylic acid, diethyl ester	Diethyl phthalate		phthalate	Plastics	632	4	0.0063	4	0.0063	23	0	0	4.78	8.9	5.4	0.45	3	0.29	1.1	20	4.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.40868916334384	NA	2.139	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.63	0.439	10.3	0.898	4.83	2.4	0.736	0.405	11.8	0.413	4.76	6.8	4.02	8.59	7.74	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C84695	 84-69-5	Diisobutyl phthalate (di-l-butyl phthalate) (DIBP)	Diisobutyl phthalate		phthalate	Plastics	632	52	0.082	3	0.0047	23	5	0.22	3.75	7.2	4.6	0.36	4.5	0.29	2.2	9.2	3.4	4	4.7	0.0638	0.0864	0	0	0	0	0	0	0	0	0	0	0.0014	0	0.00973	0	0.00262	0	0.0343	0	0	0.00024	0	0	0	0	0.00569	0.0105	0	0	0.0366	0	0	0	0	0	0	0	0.0014	0	0.00973	0	0.00262	0	0.0343	0	0	0.00024	0	0	0	0	0	0	0	0	0	9.33754202092576	-5	3.59	2	1	-3.34	1	1	-3.523	0	0	-10000	0	0	-10000	10	4	0.0864	0.0226	0	1	1	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	31.1	1e+06	14.8	11.2	27.1	1e+06	15.3	13.6	47.5	43.4	45.3	0.0659	1e+06	1e+06	1e+06	NA	NA	NA	60.2	8.14	75.7	30.4	40.9	10.6	90.8	58.7	21.8	38.5	27.6	95.1	17.7	2.7	10.5	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92.1	25	76.7	92	-100	-100	-100	0.617770166471221	-100	1.7202322968432	2.13402031602052	0.822166112364794	-100	1.67090429612198	1.84576925986323	-100	0.390245592690767	0.612652015260219	10.3116675761948	-100	-100	-100
C84742	 84-74-2	DBP; 1,2-Benzenedicarboxylic acid, dibutyl ester; Di-n-butylorthophthalate	Dibutyl phthalate		phthalate	Plastics	737	45	0.061	2	0.0027	24	6	0.25	3.7	6	4.6	0.32	4.8	0.29	0.96	4.1	2.3	4.5	5.2	0.104	0.0277	0	0.000623	0.0118	0	0	0	0	0	0	0	0	0	0.0165	0	0.00366	0	0.026	0	0	0	0	0.0182	0	0	8e-04	0.000787	0	0.000623	0.000102	0	3.7e-06	0	0	0	0	0	0	0	0.0116	8.08e-06	0.00366	2.94e-05	0.0144	0	0	0	0	0.0244	0	0	45.4	0	0	0	15.1	8.57001664979821	-0.485338571906079	3.511	4	2	-2.572	4	2	-4	0	0	-10000	0	0	-10000	12	4	0.104	0	0	1	1	1	1	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	36.4	44.4	27	35.9	30.5	33.1	23.7	27.8	41	61	46.3	25.3	1e+06	1e+06	1e+06	NA	NA	NA	58.6	41.7	119	72.6	46	27.4	79.8	55.2	28	30.8	28.5	43.6	7.35	3.85	5.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92.1	25	76.7	92	-100	-100	-100	-0.722075793070052	-1.01702950731471	-0.278567574069819	-0.701541077809012	-0.459529615146887	-0.580982656732462	-0.085027694350611	-0.321917697439313	-0.47349829093268	-1.02914022410956	-0.52598709271873	0.371234360820884	-100	-100	-100
C84753	 84-75-3	Dihexyl phthalate (Di(n-hexyl)phthalate) (1,2-Benzenedicarboxylic acid, dihexyl ester)	Dihexyl phthalate		phthalate	Plastics	632	33	0.052	1	0.0016	23	8	0.35	4.34	5.5	4.7	0.25	4.6	0.29	0.7	3	1.2	4.5	4.9	0.0104	0	0	0	0	0	0	0	0	0	0	0	0	0	0.145	0	0	0	0	0	0.00519	0	0	0	0	0	0	0	0	0	0	1.19e-06	0	0	0	0	0	0	0	0	0.00543	0	0	0	0	0	0.00702	0	0	0	0	0	12.7	0	0	0	4.25	8.40462941036082	1.67996859548577	4.529	1	1	-3.04	1	1	-5.222	0	0	-10000	0	0	-10000	2	2	0.0104	0	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	29.6	1e+06	1e+06	1e+06	1e+06	1e+06	4.36	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	14.9	0.318	56.6	8.41	17.8	4.73	10.8	1.38	31.3	17.3	0.823	16.9	9.65	4.57	13.8	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	0.145469208928627	-100	-100	-100	-100	-100	3.21446798204292	-100	-100	-100	-100	-100	-100
C84087014	 84087-01-4	Quinclorac (3,7 dichloroquinoline-8-carboxylic acid)	Quinclorac		quinoline carboxylic acid halide	Herbicide	736	4	0.0054	4	0.0054	24	1	0.042	4.8	5.7	4.9	0.055	3	0.29	1.1	9.4	0.95	4.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.67228101214098	NA	2.729	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.09	1.04	8.76	0.975	1.19	3.66	0.619	0.222	5.27	13.6	1.76	3.01	10.7	5.09	5.47	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C842079	 842-07-9	C.I Solvent yellow 14 (1-Phenylazo-2-naphthol)	C.I. Solvent yellow 14		phenyl-naphthalene [NN] alcohol	Dye	632	49	0.078	10	0.016	23	6	0.26	3.82	7	5.1	0.54	4.7	0.29	0.4	8.1	3.2	4.1	5.1	0.114	0	0	0	0	0.0401	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0654	0	0	0	0	0	0.00942	0	0	0	0	0.119	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0654	0	0	0	0	0	34	0	0	19.4	17.8	12.7978374998111	2.31167335349157	3.48	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.114	0	0	0	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.82	4.44	1e+06	14.1	6.49	1e+06	1e+06	NA	NA	NA	0.946	0.161	2.2	0.514	2.47	1.7	0.513	0.0473	88.8	115	0.344	111	64.5	1.04	15.8	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	41.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	3.09027841902328	2.6944917821907	-100	1.67272313287614	1.78920007987618	-100	-100
C84371653	 84371-65-3	Mifepristone (RU486) (Mifeprex)	Mifepristone	NR3C1	steroid P	Pharmaceutical	582	109	0.19	40	0.069	19	12	0.63	4.03	9.3	5	0.73	4.6	0.29	1.5	16	5.2	4.5	4.7	0.0212	0.479	0.00219	0.0679	0	0	0	0.0108	0	0	0.00219	0	0	0	0.000995	0.000509	0.013	0.0226	0	0	0	0	0	0	0.000458	0	0.0212	0.19	0.00219	0.0679	0	0	0	0.0108	0	0	0.00219	0	0	0	0.000995	0.000509	0.013	0.0226	0	0	0	0	0	0	0.000458	0	0	0	0	14.5	0	6.47698636460246	4.99178738532272	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	12	5	0.479	0.4578	1	1	1	0	0	1	1	24 ER Antagonist	0	0	1e+06	1.37	1e+06	3.7	3.71	1.59	1.98	0.172	0.196	1.78	2.11	1e+06	1e+06	1e+06	1e+06	0.0991	2.98	15.5	NA	85.1	NA	79	82	142	153	126	122	54.3	79	0.00958	2.54	1.82	10.8	49.6	92.1	88.4	NA	50	NA	10	10	10	10	10	10	10	10	200	200	38.3	9.2	6.25	38.3	46	-100	3.86926130192423	-100	3.52937600126985	3.52536888346703	4.78329799701861	4.45762399113508	8.08512131234691	7.89119785524677	4.61571322559783	4.36321433510788	-100	-100	-100	-100	8.42147967373086	4.40391778951038	1.95587625751717
C84852153	 84852-15-3	4-Nonylphenol, branched	4-Nonylphenol, branched	ESR1 ESR2	phenol alkyl	Industrial Precursor (detergents)	633	131	0.21	9	0.014	23	18	0.78	3.72	6.7	4.9	0.36	4.8	0.29	0.87	6.3	3	3.8	5.3	0.595	0	0	0	0.041	0.000143	0	0.0119	0	0	0.00128	0.00188	0	0	0	0	0	0.000239	0.0338	0	0	5e-04	0	0.00143	0	0	0.232	0	0	0	0.041	0.000143	0	0.0119	0	0	0.00128	0.00188	0	0	0	0	0	0.000239	0.0338	0	0	5e-04	0	0.00143	0	0	61.6	0	45.1	52.1	52.9	21.8644651051006	3.50579035017197	4.539	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	17	7	0.595	0	1	1	1	1	1	1	1	23 ER Agonist	0	0	13.6	4.85	3.18	6.36	3.93	2.18	2.95	1.2	1.4	0.226	0.209	0.573	0.543	2.37	0.459	0.272	1e+06	55	61.5	90.1	87.1	149	118	157	138	87.6	84.7	105	88.6	74.6	79.3	71.8	77.9	114	3.47	57.8	50	50	50	100	100	100	100	100	100	10	100	200	200	77.8	41.7	6.25	38.3	93.3	-0.521919514636414	1.00887568584381	1.63553694523376	1.74159910699157	2.45628659212287	3.33120433119128	2.88213112409123	4.21753709825458	3.98867941184444	6.69619942070015	6.81229908451213	5.14612633803338	5.21495730326494	3.76039295953808	6.19756443131975	5.93892706373254	-100	-0.9079614291146
C85018	 85-01-8	Phenanthrene	Phenanthrene	TRPM4	PAH	Pharmaceutical	632	8	0.013	8	0.013	23	1	0.043	4.25	5.4	4.4	0.13	3	0.29	1.1	8	1.1	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.05e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.8354625624035	5.27479021575754	4.46	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	40.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.08	1.41	33.1	9.17	15.3	8.58	0.598	0.349	18.2	18.2	2.33	16	6.32	2.36	7.01	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.27479021575754	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C85405	 85-40-5	4-Cyclohexene-1,2-dicarboximide; 1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-	1,2,3,6-Tetrahydrophthalimide		phthalimide	Fungicide	125	1	0.008	1	0.008	5	0	0	4.28	4.3	4.3	0	3	0.29	NA	4.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.06e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.173011906850097	4.89283298570009	0.523	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	52.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	11.1	27.3	1.48	2.39	5.26	1.96	8.87	16.9	5.58	3.96	1.63	3.87	17.3	7.68	7.73	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	76.7	92	100	76.7	92	-100	-100	-100	-100	4.89283298570009	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C85416	 85-41-6	Phthalimide (1H-Isoindole-1,3(2H)-dione)	Phthalimide		phthalimide	Chemical reactant/fungicide	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.41614298484158	NA	1.149	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.56	2.02	4.1	3.39	0.189	1.23	0.628	0.0212	1.87	2.89	1.58	10.1	8.19	8.66	4.86	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C85687	 85-68-7	Butyl benzyl phthalate (1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester)	Butyl benzyl phthalate	ESR1	phthalate	Plastics	632	39	0.062	3	0.0047	23	6	0.26	3.73	5.7	4.8	0.28	4.6	0.29	-0.12	3.7	1.9	3.8	4.8	0.271	0.018	0	0	0.0234	0	0	0.0101	0	0	0	0	0.00142	0	0.00999	0.00192	0	0	0.0173	0	0	0	0	0.047	0	0	0.0324	0.00945	0	0	0.0234	0	3.81e-06	0.0101	0	0	0	0	0.00142	0	0.00999	0.00192	4.52e-05	0	0.0173	0	0	0	0	0.047	0	0	48.1	0	0	15.2	21.1	8.09405631986447	1.58397473613338	4.367	4	4	-2.468	3	2	0.724	0	0	-10000	0	0	-10000	13	5	0.271	0	0	1	1	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	21.7	15.4	13.2	9.91	12.3	12	6.51	9.8	33.1	56.2	21.7	7.91	2.93	1e+06	1e+06	NA	NA	NA	104	72.4	134	88.8	62.7	55.4	102	105	32	60.9	34.1	72.4	63.8	1.11	1.49	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.5	91.8	100	76.7	92	-100	-100	-100	0.796848865721143	1.30599707315907	1.53485475956922	1.96045911557949	1.63969615936459	1.67635570699154	2.58431052860534	1.97703056991402	0.124834238597583	-0.49452224803831	1.35010123816812	2.84837309289116	3.28733246921095	-100	-100
C851916422	 851916-42-2	MK-812	MK-812	CCR2	Pharma Class 4.205	Pharmaceutical	632	5	0.0079	5	0.0079	23	0	0	4.67	5.8	4.9	0.28	3	0.29	0.95	9.5	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.21963379135395	NA	3.214	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.37	0.867	2.83	4.79	1.85	3.38	3.7	0.379	13.2	8.6	1.69	4.07	5.4	1.8	8.3	NA	NA	NA	100	100	100	100	100	100	100	100	66	200	76.4	91.7	100	76.4	91.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C85264331	 85264-33-1	(3,5-Dimethyl-1H-pyrazol-1-yl)methanol	(3,5-Dimethyl-1H-pyrazol-1-yl)methanol		pyrazole alcohol pri	Microbiocide	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.19554821114325e-06	NA	1.088	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.72	1.09	2.48	7.13	3.36	5.07	0.0719	0.284	17.3	3.86	0.398	4.57	8.51	6.39	7.33	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C85507795	 85507-79-5	Phthalic acid, diundecyl ester, branched and linear (1,2-Benzenedicarboxylic acid, diundecyl ester, branched and linear)	Phthalic acid, diundecyl ester, branched and linear		phthalate	Plastics	125	2	0.016	2	0.016	5	0	0	4.32	4.5	4.4	0.16	3	0.29	0	5.2	0.22	NA	NA	0	0	0	0	0	0	0	0.0619	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0619	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	17.2	0	8.47451044940091	5.2877614158845	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0619	0.0619	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.3	1e+06	1e+06	NA	NA	NA	4.2	4.83	22.1	2.04	1.44	1.52	0	0.295	4.07	3.66	1.79	1.83	45.7	18.6	12	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.2877614158845	-100	-100
C85509199	 85509-19-9	Flusilazole (NuStar)	Flusilazole		conazole (triazoles)	Fungicide	737	73	0.099	24	0.033	24	8	0.33	4.16	7.7	4.8	0.65	4.4	0.29	1.2	12	3.6	3.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.103	0	0	0	0	0	0	0	0	0	0	1.5e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0164	0	0	0	0	0	0	0	0	0	0	0.114317425309139	1.27680643674833	4.701	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.2	1e+06	1e+06	1e+06	1e+06	45.9	59.1	NA	NA	NA	1.69	0.0419	6.93	1.59	3.44	2.71	9.5	4.76	33.1	15.2	6.91	12.2	14.3	37.1	61.6	NA	NA	NA	100	100	100	100	100	100	100	100	100	33	76.7	92	25	78.8	94.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.2201499382095	-100	-100	-100	-100	0.992767325515401	0.617502046520083
C85532758	 85532-75-8	N-(Butan-2-yl)-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide	PK 11195	TSPO	phenyl halide pyrimidine	Pharmaceutical (Mutagen)	632	35	0.055	7	0.011	23	5	0.22	3.98	8.2	5	0.66	4.5	0.29	1.7	13	4.2	4	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.255042144012962	NA	5.19	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.98	0.495	20.4	3.74	8.58	2.64	2.7	0.42	11.4	5.06	2.26	1.46	16	28.8	5.81	NA	NA	NA	100	100	100	100	100	100	100	100	42.3	42.3	48.5	58.1	63.5	48.5	58.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C86306	 86-30-6	N-Nitrosodiphenylamine	N-Nitrosodiphenylamine		phenyl-phenyl [N] nitro	Industrial raw material	632	18	0.028	18	0.028	23	1	0.043	4.06	5.8	4.6	0.33	3	0.29	0.95	9.7	1.8	4.6	4.6	0.0393	0	0	0	0	0.128	0	0	0	0	0	0	0	0	0	0	0.000122	0	0	0	0.00248	0.000498	0	0.0381	0	0	0.0393	0	0	0	0	0.128	3.57e-06	0	0	0	0	0	0	0	0	0	0.000122	0	0	0	0.00248	0.000498	0	0.0381	0	0	0	0	0	0	0	0.0177177961985405	5.63987285343042	2.401	0	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	7	3	0.128	0.0887	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	47.4	44	41.6	1e+06	1e+06	1e+06	30.3	30.1	42.7	25	1e+06	1e+06	1e+06	NA	NA	NA	20.8	0.985	41.4	26	35.3	11.9	1.51	0.206	63.5	58.7	19.4	65.7	25	2.34	4.92	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	75.2	90.3	100	76.7	92	-100	-100	-100	-100	-100	5.05581800082715	5.16632332882555	5.2495957839592	-100	-100	-100	5.81013075201513	5.87428003478179	5.76410100181047	6.55886107179363	-100	-100	-100
C86500	 86-50-0	Azinphos-methyl	Gusathion	ACHE	benztriazineone thiophosphate halide	Insecticide	737	51	0.069	14	0.019	24	3	0.12	4.23	6.8	4.9	0.62	4.6	0.29	0.87	7.4	2.6	4.5	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000732	0	0	0	0.134	0	0	0	0	0	0	0	0	0	5.16e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00323	0	0	0	0	0	0	0.354049133400262	0.219559989505875	2.763	1	0	-5000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38.2	1e+06	1e+06	1e+06	1e+06	34.6	1e+06	NA	NA	NA	0.863	0.17	4.45	1.2	2.22	0.0338	0.786	0.151	51.6	13.5	2.32	2.27	24	37.1	43.3	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	75.4	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.02641260319706	-100	-100	-100	-100	0.46553258220881	-100
C86737	 86-73-7	Fluorene	Fluorene		PAH	Chemical reactant	632	7	0.011	7	0.011	23	0	0	4.03	5.9	4.4	0.49	3	0.29	0.67	9.9	1.9	NA	NA	0	0	0	0	0	0.000282	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00894	0	0	0	0	0	0	0	0	0	0	0.000282	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00894	0	0	0	0	0	0	0	0	0	0	15.2008360419945	-5	4.18	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.000282	0.000282	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41.1	90.5	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.223	0.884	5.94	2.54	2.36	4.2	0.399	0.349	34.8	28.7	1.41	4.16	31.6	4.29	6.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.68619167559591	-100	-100	-100	-100	-100	-100
C86873	 86-87-3	1-Naphthaleneacetic acid	NAA		naphthalene carboxylic acid	Plant growth regulator	125	3	0.024	3	0.024	5	0	0	4.02	4.5	4.1	0.13	3	0.29	0.62	5.2	0.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	17.5143838725982	NA	2.637	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.08	2.73	1.41	2.71	0.663	0.644	0.123	0.326	15.9	7.35	5.51	8.58	7.36	1.18	8.97	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C860220	 860-22-0	C.I. Acid Blue 74 (Indigo carmine) (FD   C Blue No. 2)	C.I. Acid Blue 74		phenyl sulfuric acid dye	Dye	125	1	0.008	1	0.008	5	0	0	4.27	4.3	4.3	0	3	0.29	NA	4.3	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.474181044744192	NA	0.45	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.39	0.107	2.75	1.53	0.49	6.14	0.536	3.61	10.4	13.7	4.68	4.76	22.9	1.39	7.48	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C862243296	 862243-29-6	AVE9423	AVE9423	PYGM	phenyl halide benzoic acid	Pharmaceutical	632	7	0.011	7	0.011	23	1	0.043	4.1	5.5	4.7	0.32	3	0.29	0.46	8.4	1.4	5.8	5.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.37053571113026	NA	5.141	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.739	0.696	1.97	1.45	5.39	1.58	0.305	0.103	5.97	6.62	1.45	1.42	11.6	1.34	4.09	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C86386734	 86386-73-4	Fluconazole (FLC)	Fluconazole	CYP51A1	conazole	Fungicide; primarily pharmaceutical	632	2	0.0032	2	0.0032	23	0	0	5.81	6	5.9	0.18	3	0.29	1.1e-14	10	0.24	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.68888341373179	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.17	0.478	2.8	1.3	0.868	0.0341	1.49	0.256	0.445	2.01	2.12	7.64	8.34	2.75	23.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C864283487	 864283-48-7	GSK232420A	GSK232420A	AR	flutamide-like	Pharmaceutical	633	13	0.021	13	0.021	23	0	0	3.83	8	6.3	1.1	3	0.29	-0.42	17	4.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.046347220978721	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2	0.139	1.5	2.46	0.871	0.658	0.287	0.389	14.3	0	1.65	7.6	19.4	3.49	10.3	NA	NA	NA	100	100	100	100	100	100	100	100	66	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C86479063	 86479-06-3	Hexaflumuron	Hexaflumuron		phenyl phenylurea perfluoro	Insecticide	632	13	0.021	13	0.021	23	1	0.043	4.31	7.6	4.8	0.7	3	0.29	1.2	16	3.3	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0154	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0154	0	0	0	0	0	0	0	0	0	0	2.09060217045697	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.999	0.274	1.82	1.76	1.21	2.16	5.99	0.605	20.4	4	6.63	32	14.4	2.77	2.08	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C868859	 868-85-9	Dimethyl hydrogen phosphite (Phosphonic acid, dimethyl ester) (Dimethyl phosphite)	Dimethyl hydrogen phosphite		phosphate alkyl	Chemical reactant/chemical additive	125	5	0.04	5	0.04	5	0	0	4.35	5	4.6	0.15	3	0.29	0.23	6.9	0.67	NA	NA	0.0354	0.0887	0	0.0104	0	0	0	0	0	0	0	0	0	0	0	0.01	0.000659	0.0719	0	0.0152	0	0	0	0	0	0	0.0354	0.0887	0	0.0104	0	0	0	0	0	0	0	0	0	0	0	0.01	0.000659	0.0719	0	0.0152	0	0	0	0	0	0	28.2	0	0	0	9.39	0	6.23501289545268	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	2	0.0887	0.0533	0	1	1	0	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	18.2	25.6	9.52	44.4	22.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.81	21	7.29	72.6	36.9	78	57.3	83.8	1.24	4.12	0.44	4.23	21	7.67	11.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76	91.2	100	76	91.2	-100	-100	-100	-100	-100	-100	6.47691275639059	5.9703982843332	7.43899674993992	5.15288761500449	6.13586907159521	-100	-100	-100	-100	-100	-100	-100
C87014	 87-01-4	2H-1-Benzopyran-2-one, 7-(dimethylamino)-4-methyl-	7-(Dimethylamino)-4-methylcoumarin		coumarin-like	Chemical intermediate (Drugs)	125	14	0.11	14	0.11	5	0	0	4.29	5.2	4.6	0.3	3	0.29	0.58	7.6	0.95	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.176	0	0	0	0	0	0	0	0	0	4.07e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.176	0	0	0	0	0	0	0	0	4.48830527862118	5.97281406104734	1.664	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	37.1	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.98	1.57	0.719	5.31	2.29	1.73	0.073	0.974	7.49	6.89	85.4	10.2	6.19	4.97	5.45	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	15.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.97281406104734	-100	-100	-100	-100
C87183	 87-18-3	4-tert-Butylphenyl salicylate (benzoic acid,2-hydroxy-,4-(1,1-dimethylethyl)-phenyl ester)	4-tert-Butylphenyl salicylate		salicylate	indirect food additives: adhesives and components of coatings	125	17	0.14	17	0.14	5	0	0	3.88	6.1	4.7	0.34	3	0.29	1.5	11	2.2	NA	NA	0.0615	0	0	0	0	0.0754	0	0	0	0	0	0	0	0.0195	0	0	0	0	0	0	0.0289	0.000211	0	0.0127	0	0	0.0615	0	0	0	0	0.0754	1.17e-06	0	0	0	0	0	0	0.0195	0	0	0	0	0	0	0.0289	0.000211	0	0.0127	0	0	19.4	0	0	0	6.46	18.935477322986	6.78308417969894	4.198	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	3	0.0754	0.0139	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	11.4	46.2	13.9	1e+06	1e+06	1e+06	1e+06	7.13	13.3	1e+06	22.3	1e+06	1e+06	1e+06	NA	NA	NA	11.8	113	40	27.3	14.4	12.7	4.26	11.9	65.4	42.5	4.72	58.4	4.77	6.06	4.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	25	76.7	92	-100	-100	-100	-100	7.17143782308771	5.09388768271682	6.87707085202132	-100	-100	-100	-100	7.8891005083863	6.93846933106828	-100	6.72853888091319	-100	-100	-100
C87241	 87-24-1	Ethyl 2-methylbenzoate	Ethyl 2-methylbenzoate		phenyl carboxylate	Chemical intermediate	125	1	0.008	1	0.008	5	0	0	4.57	4.6	4.6	0	3	0.29	NA	5.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.197	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.197	0	0	0	0	0	0	0	0	0	0	0	0	0	9.65311471014182	5.89134954824938	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.71	1.01	1.3	1.61	2.94	59.4	0.248	0.516	17	2.75	1.44	0.967	10.3	4.86	7.64	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	5.89134954824938	-100	-100	-100	-100	-100	-100	-100	-100	-100
C87252	 87-25-2	Ethyl anthranilate (2-Amino-benzoic acid ethyl ester)	Ethyl anthranilate		aniline carboxylate	flavor and fragrance agent/Natural product	125	0	0	0	0	5	1	0.2	NA	NA	NA	NA	3	0.29	NA	NA	NA	6.7	6.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.7953074865287	NA	2.216	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.12	0.379	3.2	1.73	2.13	1.64	0.341	0.26	0.766	1.17	0.574	2.95	14.9	3.87	6.19	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C87616	 87-61-6	1,2,3-Trichlorobenzene	1,2,3-Trichlorobenzene		phenyl halide	Chemical intermediate/Solvent	632	8	0.013	8	0.013	23	0	0	4.43	6	5.5	0.64	3	0.29	-0.5	10	1.6	NA	NA	0	0	0	0	0	0	0	0.388	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.388	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	28.1	0	4.17506410833954	9.02117255911275	2.88	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	1	1	0.388	0.388	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.37	1e+06	1e+06	NA	NA	NA	2.19	0.158	2.47	5.56	2.56	1.16	0.199	0.0446	18.5	2.73	0.27	5	56.9	7.37	7.52	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.02117255911275	-100	-100
C87627	 87-62-7	2,6-Dimethylaniline (2,6-Xylidine)	2,6-Dimethylaniline		aniline	Chemical intermediate/Breakdown product of aniline pesticides and drugs	632	5	0.0079	5	0.0079	23	0	0	4.86	5.8	5.7	0.12	3	0.29	-0.57	9.6	0.96	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.94868113573776	NA	2.049	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.45	0.743	4.11	0.0421	2.36	0.917	4.04	0.305	6.65	1.31	0.815	6.58	2.01	4.26	6.3	NA	NA	NA	100	100	100	100	100	100	100	100	207	207	79.4	95.2	104	79.4	95.2	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C87683	 87-68-3	Hexachloro-1,3-butadiene (Hexachlorobutadiene)	Hexachloro-1,3-butadiene		alkene chloride	Solvent/Fumigant (Europe)/process by-product	125	6	0.048	6	0.048	5	1	0.2	3.83	4	4	0.062	3	0.29	-0.59	3.6	0.22	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00638224192559253	NA	NA	0	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	10.3	2.16	9.65	2.95	6.15	2.14	0.0985	0.226	15	16.4	0.397	4.96	21.9	4.18	8.54	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C87694	 87-69-4	L-(+)-Tartaric acid	L-Tartaric acid		alcohol-2 carboxylic acid di	Anti-oxicant/flavor agent/natural product	632	1	0.0016	1	0.0016	23	0	0	5.45	5.5	5.5	0	3	0.29	NA	8.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.50615202096724	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.16	0.918	11.8	1.08	3.45	0.89	0.22	0.166	4.89	6.66	3.01	8.67	20.6	4.88	1.73	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C87865	 87-86-5	Pentachlorophenol (PCP) (2,3,4,5,6-Pentachlorophenol)	Pentachlorophenol		phenol halide	Wood preservative (previously)	632	73	0.12	3	0.0047	23	12	0.52	4.18	6.8	4.9	0.26	5	0.29	1.1	6.2	2.6	4.8	5.3	0	0	0	0	0	0	0	0	0.149	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0515	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00162	0	0	0	0	0	0	15.7397672058098	-0.164373044640701	3.589	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.149	0.149	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.8	50.3	NA	NA	NA	0.781	0.0937	1.29	1.17	0.675	0.247	0.204	0.25	6.93	11.7	9.96	3.78	2.9	77.7	106	NA	NA	NA	100	100	100	100	100	100	100	100	102	34	39.1	46.9	51	75.4	90.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.977652909188748	-1.30639899847015
C87901	 87-90-1	Symclosene (Trichloro-s-triazinetrione) (1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trichloro-)	Symclosene		triazinone	Herbicide	736	8	0.011	8	0.011	24	1	0.042	4.44	5.9	5.1	0.9	3	0.29	0.092	9.8	1.4	4.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.19815835299131e-05	NA	1.081	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.25	0.168	4.52	0.561	0.83	1.11	0.306	0.22	6.57	3.73	2.97	9.3	14	6.47	3.07	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C872504	 872-50-4	N-Methyl-2-pyrrolidone (2-Pyrrolidinone, 1-methyl-)	N-Methyl-2-pyrrolidone		pyrrolidone	Solvent	632	3	0.0047	3	0.0047	23	0	0	4.51	5.8	5	0.78	3	0.29	0.24	9.7	1.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.02279367883033e-07	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.03	0.507	4.46	1.87	1.05	0.294	2.49	0.108	8.1	7.66	1.07	1.44	3.29	5.63	2.19	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C87392129	 87392-12-9	S-Metolachlor ((S)-2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl) acetamide)	S-Metolachlor		phenyl amide chloro ether	Herbicide	125	12	0.096	12	0.096	5	1	0.2	3.82	6.5	5.4	1	3	0.29	-0.091	12	2.7	4.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0609	0	0	0	0	0	0	0	0	0	0	6e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00143	0	0	0	0	0	0	0	0	0	0	0.0183968183277981	5.40254414636637	3.604	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	31.3	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.15	0.266	9.97	1.41	2.07	2.23	0.835	0.692	30.4	15	2.47	6.21	1.95	16.9	21.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.40254414636637	-100	-100	-100	-100	-100	-100
C87546187	 87546-18-7	Flumiclorac-pentyl	Flumiclorac-pentyl		Pharma Class 4.43	Herbicide	736	35	0.048	2	0.0027	24	5	0.21	4.45	6	4.7	0.16	4.8	0.29	1.5	4.2	1.6	4.7	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.936223939138651	-5	4.606	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	34.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.62	0.794	2.01	0.152	0.227	1.78	0.477	0.379	21	13.1	2.02	7.14	9	3.51	8.02	NA	NA	NA	100	100	100	100	100	100	100	100	100	33	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C87674688	 87674-68-8	Dimethenamid (BAS 565 H)	Dimethenamid		conazole (imidazoles)	Herbicide	736	17	0.023	5	0.0068	24	4	0.17	4.42	5.8	5.1	0.6	4.5	0.29	0.12	4.5	1.4	3.9	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.244	0	0	0	0	0	0	0	0	0	2.44e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0917	0	0	0	0	0	0	2.25239551253363e-07	1.81447656785631	3.018	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20.4	1e+06	NA	NA	NA	0.375	0.112	2.19	0.408	1.43	0.174	1.82	0.253	13	12.9	2.5	3.86	16.3	62.5	7.36	NA	NA	NA	100	100	100	100	100	100	100	100	14	14	38.3	46	100	76.7	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.81447656785631	-100
C877247	 877-24-7	Monopotassium phthalate (Potassium phthalate monobasic)	Monopotassium phthalate		phenyl carboxylic acid di	buffer/standard	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.0610145356042	NA	0.77	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.36	0.313	1.67	0.199	0.888	1.34	0.6	0.141	6.06	2.15	2.03	4.26	10.4	6.56	4.75	NA	NA	NA	100	100	100	100	100	100	100	100	205	205	78.6	94.3	102	78.6	94.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C87818313	 87818-31-3	Cinmethylin	Cinmethylin		phenyl ether	Herbicide	736	19	0.026	0	0	24	2	0.083	4.32	5.3	4.6	0.41	4.7	0.29	0.17	2	0.96	4.5	4.9	0.0378	0	0	0.000524	0	0.00932	0	0	0	0	0	0	0	0	0.00453	0	0.00339	0	0	0	0.0287	0.000248	0	0	0	0	8.03e-05	0	0	0	0	0.0207	0	0	0	0	0	0	0	0	0.00453	0	0.00545	0	0	0	0.0173	0.000248	0	0	0	0	0	0	0	0	0	16.4324886517605	0.186306931745864	3.969	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.0378	0	0	1	0	1	0	0	0	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	33	1e+06	31.6	1e+06	1e+06	1e+06	19.6	18.5	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.37	0.743	42.9	9.15	48.3	15	13.6	2.13	72.2	38.8	1.54	17.7	17.8	8.86	16.5	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-0.183608059862209	-100	-0.11924842411936	-100	-100	-100	0.242994250965061	0.805089959999962	-100	-100	-100	-100	-100
C87820880	 87820-88-0	Tralkoxydim (2-Cyclohexen-1-one, 2-{1-(ethoxyimino)propyl}-3-hydroxy-5-(2,4,6-trimethylphenyl)-)	Tralkoxydim	ACACA	cyclohexene oxime	Herbicide	736	11	0.015	11	0.015	24	0	0	4.34	5.7	5.4	0.25	3	0.29	-0.8	9.3	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.6778187629074	NA	3.884	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.02	0.516	4.18	4.93	0.672	12.3	0.572	0.161	3.64	8.61	1.94	1.05	13.8	1.39	4.52	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C88040	 88-04-0	4-Chloro-3,5-dimethylphenol (4-Chloro-3,5-xylenol) (Chloroxylenol)	4-Chloro-3,5-dimethylphenol		phenol halide	Biocide	129	16	0.12	16	0.12	5	0	0	4.03	5.1	4.5	0.42	3	0.29	0.17	7.2	1.1	NA	NA	0.0393	0	0	0.0863	0	0	0	0	0	0	0	0	0	0	0.0329	0	0.0366	0	0	0	0.0217	0	0	0	0	0	0.0393	0	0	0.0863	0	5.73e-06	0	0	0	0	0	0	0	0	0.0329	0	0.0366	0	0	0	0.0217	0	0	0	0	0	17.3	0	0	0	5.76	19.141341248216	-5	2.238	1	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	7	2	0.0863	0.047	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	46.7	1e+06	29	15.6	25.6	15	1e+06	1e+06	15.4	62.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	32.3	1.8	93.4	34.1	134	77.7	0.13	0.216	48.6	22.8	3.66	3.9	16.3	4.57	3.88	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	25	38.3	46	-100	-100	-100	5.07790651393075	-100	5.78525898031581	6.70577044280073	5.9703982843332	6.76399893508941	-100	-100	6.68499766913249	-100	-100	-100	-100	-100	-100
C88062	 88-06-2	2,4,6-Trichlorophenol	2,4,6-Trichlorophenol		phenol halide	Herbicide/fungicide/chemical reactant	632	12	0.019	12	0.019	23	0	0	4.04	6.1	4.3	0.27	3	0.29	2	10	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0696	0	0	0	0	0	0	0	0	0	0	7.48e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0696	0	0	0	0	0	0	0	0	0	0	15.831216376796	4.79590581104181	3.685	1	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	31	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.63	0.965	9.53	2.88	7.85	3.66	0.442	0.0473	34.6	12.3	1.25	8.67	-4.9	1.37	4.56	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	15.6	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.79590581104181	-100	-100	-100	-100	-100	-100
C88120	 88-12-0	1-Vinyl-2-pyrrolidone (N-Vinyl-2-pyrrolidone) (2-Pyrrolidinone, 1-ethenyl-)	N-Vinyl-2-pyrrolidone		pyrrolidone	Chemical reactant (polymers)	632	2	0.0032	2	0.0032	23	0	0	5.38	6.6	6	0.88	3	0.29	-2.2e-15	12	1.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.63718239260768e-09	NA	0.325	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.81	0.245	7.3	1.67	0.718	0.354	0.718	0.0403	2.05	1.74	0.701	18.8	14.5	5.22	2.99	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C88186	 88-18-6	2-tert-Butylphenol (Phenol, 2-(1,1-dimethylethyl)-)	2-tert-Butylphenol		phenol alkyl	Chemical intermediate/antioxidant	632	23	0.036	23	0.036	23	0	0	3.83	5.5	4	0.27	3	0.29	1.7	8.6	1.7	NA	NA	0.000575	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.271	0	0	0	0	0	0.000575	0	0	0	0	2.96e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.271	0	0	0	0	0	0	0	0	0	0	21.5320527910391	5.75575560219969	3.165	5	4	-0.704	1	1	-4.523	0	0	-10000	0	0	-10000	3	3	0.000575	0	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41.9	1e+06	1e+06	1e+06	17.8	1e+06	51.6	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	11.3	1.73	16.2	9.1	37.8	10.9	1.22	0.112	72.2	17.5	17.8	5.85	3.92	3.98	10.3	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	77.4	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	5.23892769318489	-100	-100	-100	6.54531353153673	-100	5.48302558187745	-100	-100	-100	-100
C88244	 88-24-4	Phenol, 2,2'-methylenebis(6-tert-butyl-4-ethyl-	2,2'-Methylenebis(ethyl-6-tert-butylphenol)		phenol-phenol [C]	Antioxidant	125	31	0.25	3	0.024	5	4	0.8	4.31	7.3	4.9	0.23	4.8	0.29	2.3	8.6	3	4.6	5	0	0	0	0	0	0	0	0	0.207	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0289	0	0	0	0	0	0	0	0	0	0.0033	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0531	0	0	53.5	0	0	26.8	23.2898975935227	0.762277975308486	6.69	1	0	-5000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.207	0.207	0	0	0	0	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	26.7	1e+06	1e+06	9.39	28	NA	NA	NA	0.713	0.405	2.23	0.798	1.31	1.05	2.15	2.24	11.8	15.8	145	4.79	4.01	70.9	98.9	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	18.4	6.25	34.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.268647644139353	-100	-100	1.82011964735607	0.198066634430034
C88302	 88-30-2	3-Trifluoromethyl-4-nitrophenol (Trifluoro-4-nitro-m-cresol) (TFM) (4-Nitro-3-(trifluoromethyl)phenol)	3-Trifluoromethyl-4-nitrophenol		phenol nitro fluoro	Restricted use pesticide (sea lamprey)	131	26	0.2	1	0.0076	5	3	0.6	4.1	5.6	4.5	0.3	4.7	0.29	1.3	3.2	1.5	4.2	5.3	0.0112	0.0267	0.0173	0	0	0.0396	0	0	0	0	0.0173	0	0	0	0	0	0	0	0	0	0.00886	0	0	0	0	0.0247	0.000411	0	0.0241	0	0	0.00732	0	0	0	0	0.0241	0	0	0	0	0	0	0	0	0	0.00886	9.03e-06	0	0	0	0	0	11	0	0	5.51	9.60511022912638	-0.170734878724006	1.713	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	5	0.0396	0.0284	1	1	1	1	0	0	1	11 BAI low Z	1	0	1e+06	12.9	1e+06	1e+06	1e+06	45.9	1e+06	47.2	1e+06	1e+06	34.7	18.5	43.6	1e+06	1e+06	1e+06	1e+06	49.9	NA	58.6	NA	16	0.462	102	1.21	44	2.56	7.6	33.5	50.3	41.1	10.8	4.52	12.7	12.3	83.5	NA	50	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	25	76.7	92	-100	0.18323127466692	-100	-100	-100	-0.565991585863912	-100	-0.607455658277242	-100	-100	-0.150701073764728	0.590008561346159	-0.50744635940704	-100	-100	-100	-100	-0.1367893097682
C88415	 88-41-5	2-tert-Butylcyclohexyl acetate (Cyclohexanol, 2-(1,1-dimethylethyl)-, acetate)	2-tert-Butylcyclohexyl acetate		carboxylate	Fragrance agent/Solvent	125	2	0.016	2	0.016	5	0	0	4.18	4.4	4.3	0.19	3	0.29	-1e-14	4.9	0.26	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.88807377511493	NA	3.075	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.93	0.37	4.04	2.88	1.09	1.19	0.598	3.83	9.47	7.37	1.77	6.29	13.7	2.41	4.83	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C88584	 88-58-4	2,5-Di-tert-butylbenzene-1,4-diol (1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)-) (2,5-Di-tert-butylhydroquinone)	2,5-Di-tert-butylbenzene-1,4-diol		phenol alkyl	Antioxidant (indirect food use)	632	94	0.15	4	0.0063	23	8	0.35	3.73	6.7	4.6	0.53	4.9	0.29	0.71	6.1	3	4.4	5.4	0	0	0	0	0	0.0205	0	0	0.161	0	0	0	0	0	0	0	0	0	0	0	0.0514	0	0	0	0	0.0168	0	0	0	0	0	0.00354	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.047	0	0	0	0	0.000651	12.4	51.1	0	0	25.6	21.8049224269332	-5	3.29	1	0	-5000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.161	0.161	0	0	0	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.745	16.2	1e+06	1e+06	1e+06	34.8	30.1	NA	NA	NA	0.153	0.135	2.43	1.15	4.53	5.64	0.769	1.06	27.2	23.2	5.48	0.905	13.4	73	89.5	NA	NA	NA	100	100	100	100	100	100	100	100	228	228	76.7	41.1	114	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	7.15422532219909	-100	-100	-100	-100	-0.46155395142635	-0.24614479018171
C88608	 88-60-8	2-tert-Butyl-5-methylphenol (Phenol, 2-(1,1-dimethylethyl)-5-methyl-) (6-tert-Butyl-m-cresol)	2-tert-Butyl-5-methylphenol		phenol alkyl	Chemical reagent/Antioxidant	632	39	0.062	39	0.062	23	1	0.043	3.72	5.8	4.3	0.45	3	0.29	1.1	9.7	2.1	4.7	4.7	0.0493	0	0	0	0	0.0373	0	0	0	0	0	0	0	0	0.00252	0	0.0526	0	0	0	0.0135	0.00698	0	0	0	0	0.0493	0	0	0	0	0.0373	0	0	0	0	0	0	0	0	0.00252	0	0.0526	0	0	0	0.0135	0.00698	0	0	0	0	0	0	0	0	0	21.7418271885501	-5	3.143	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.0493	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	15.8	1e+06	11.8	1e+06	1e+06	1e+06	7.29	9.01	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	10.9	2.04	30.4	7.7	60.3	11.2	2.02	0.161	51.8	29.2	10.4	32.9	5.18	3.93	19.7	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	41.1	15.6	76.7	92	-100	-100	-100	-100	-100	6.68685762340993	-100	7.12023839615282	-100	-100	-100	7.18720196281821	-100	-100	-100	-100	-100	-100
C88697	 88-69-7	Phenol, 2-(1-methylethyl)-	2-Isopropylphenol		phenol alkyl	flavor and fragrance agent	125	3	0.024	3	0.024	5	0	0	3.94	4	4	0.035	3	0.29	-0.46	3.5	0.081	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	20.7136856834677	4.26264769828701	3.091	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	111	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.91	0.771	20.6	2.09	16.4	2.91	0.865	0.519	31.4	4.77	0.58	4.02	5.41	4.07	3.51	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.26264769828701	-100	-100	-100	-100	-100	-100
C88722	 88-72-2	2-Nitrotoluene (o-Nitrotoluene) (o-NT) (Benzene, 1-methyl-2-nitro-)	2-Nitrotoluene		phenyl nitro	Chemical reactant	632	4	0.0063	4	0.0063	23	0	0	5.17	5.9	5.3	0.13	3	0.29	0.98	9.8	0.69	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.936683642050588	NA	2.088	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.45	0.752	0.684	1.32	1.65	0.87	0.795	0.98	2.9	0.997	2.09	5.81	0.33	3.11	4.05	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C88744	 88-74-4	2-Nitroaniline (o-Nitroaniline)	2-Nitroaniline		aniline nitro	Chemical reactant	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0861594895270504	NA	1.377	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.0208	0.137	3.6	2.04	0.541	2.83	0.365	0.317	4.18	16.4	1.89	2.34	7.14	3.54	9.09	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C88755	 88-75-5	2-Nitrophenol (o-Nitrophenol)	2-Nitrophenol		phenol nitro	Chemical reactant	125	4	0.032	4	0.032	5	0	0	4.43	7.9	4.9	0.58	3	0.29	1	17	3.4	NA	NA	0.021	0	0.154	0	0	0	0	0.118	0	0	0	0.154	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.021	0	0.154	0	0	0	0	0.118	0	0	0	0.154	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.4	0	7.02917760043769	11.8316330555707	1.877	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	2	2	0.154	0.133	1	0	0	0	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	6.08	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0135	1e+06	1e+06	NA	NA	95.2	21.6	16.8	4.1	2.04	4.69	0.729	1.25	5.39	6.08	1.49	1.08	3.14	26.6	6.15	10.9	NA	NA	50	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	6.96955943367247	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	16.693706677469	-100	-100
C88857	 88-85-7	Dinoseb (Phenol, 2-(1-methylpropyl)-4,6-dinitro-) (Dinoseb acid) (2-sec-Butyl-4,6-dinitrophenol)	Dinoseb		phenol nitro di	Herbicide	632	75	0.12	6	0.0095	23	14	0.61	3.89	6.5	4.9	0.32	4.9	0.29	0.87	5.3	2.6	4	6	0	0	0	0	0	0	0	0	0.294	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00449	0.00764	0	0	0	0	0	0	0	0	0.0121	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00449	0.00764	0	0	0	0	0	12.3113445691258	2.07752623423398	1.641	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.294	0.294	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.39	1e+06	1e+06	1e+06	1e+06	6.42	8.96	NA	NA	NA	4.83	0.423	1.37	0.42	1.33	0.00625	1.24	0.201	32.2	12.5	9.24	2.77	4.16	54.2	99.7	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	62.5	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.64292642423363	-100	-100	-100	-100	2.04227945107289	1.54737282739541
C88671890	 88671-89-0	Myclobutanil (Systhane) (MYC)	Myclobutanil	Sterol synthesis	conazole (triazoles)	Fungicide	736	38	0.052	38	0.052	24	1	0.042	4.28	7.7	5.5	0.55	3	0.29	0.71	16	3.4	5.1	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.16e-07	0	0	0	0	0	0	0	0	0	0	2.57807924139982	5.72404076757913	4.196	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	11.5	1.32	2.42	0.574	1.89	0.402	0.69	0.49	26.4	16.8	0.943	3.31	12.6	6.24	29.6	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.72404076757913	-100	-100	-100	-100	-100	-100
C89043	 89-04-3	Tri (n-octyl) Trimellitate	Trioctyl trimellitate		phthalate tri	Plasticizer	632	4	0.0063	4	0.0063	23	0	0	4.08	6.8	4.7	0.62	3	0.29	0.88	13	2.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.69190645227931	NA	9.318	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.93	0.763	5.44	0.808	2.33	1.29	3.41	0.116	3.3	1.89	0.832	2.22	6.58	26.6	2.59	NA	NA	NA	100	100	100	100	100	100	100	100	67.3	202	77.4	92.9	101	77.4	92.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C89714	 89-71-4	Methyl 2-methylbenzoate	Methyl 2-methylbenzoate		phenyl carboxylate	Chemical intermediate	125	1	0.008	1	0.008	5	0	0	4.58	4.6	4.6	0	3	0.29	NA	5.4	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.3262202938869	NA	2.074	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	9.56	1.46	4.09	0.463	0.885	1.47	0.0965	0.233	7.19	2.25	1.41	2.76	9.68	9.43	5.82	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C89725	 89-72-5	2-(Butan-2-yl)phenol (2-sec-Butylphenol) (o-sec-Butylphenol)	2-(Butan-2-yl)phenol		phenol alkyl	Chemical intermediate	632	10	0.016	10	0.016	23	0	0	4	5.8	4.5	0.58	3	0.29	0.37	9.7	1.8	NA	NA	0	0	0	0	0	0.0569	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0387	0	0	0	0	0	0	0	0	0	0	0.0569	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0387	0	0	0	0	0	0	0	0	0	0	21.7568890117541	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0569	0.0569	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.6	69.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.58	0.803	11	7.38	4.35	5.07	0.199	0.0847	52.3	22.3	1.89	10.3	1.08	2.39	3.57	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.02321004304145	-100	-100	-100	-100	-100	-100
C89781	 89-78-1	Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel-	dl-Menthol		alcohol sec alkane cyclo	flavor and fragrance agent/Natural product/herbal remedy	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.2623574000246	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.29	0.767	3.5	1.29	0.936	0.457	2.48	0.293	13.3	1.31	2.14	8.68	25	6.45	10.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C89838	 89-83-8	Thymol	Thymol		phenol alkyl	Essential oil/Flavoring agent	632	10	0.016	10	0.016	23	0	0	4.17	5.8	4.5	0.42	3	0.29	0.98	9.7	1.7	NA	NA	0.000698	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00142	0	0	0	0.0929	0	0	0	0	0	0.000698	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00142	0	0	0	0.0929	0	0	0	0	0	0	0	0	0	0	21.0112727561859	5.37711501998729	3.29	1	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	2	2	0.000698	0	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	42.8	1e+06	1e+06	1e+06	43.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.11	0.284	22.5	4.82	59.1	14.5	0.235	0.367	30	7.63	4.24	11.3	8.19	4.01	8.72	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	5.20737579445911	-100	-100	-100	5.54685424551547	-100	-100	-100	-100	-100	-100
C89872	 89-87-2	1,3-Dimethyl-4-nitrobenzene (4-Nitro-m-xylene)	1,3-Dimethyl-4-nitrobenzene		phenyl nitro	Chemical intermediate	125	1	0.008	1	0.008	5	0	0	4.6	4.6	4.6	0	3	0.29	NA	5.5	0	NA	NA	0	0	0	0	0	0	0	0.209	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.209	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	26.3	0	1.19428268668534	5.51156071155908	2.136	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.209	0.209	0	0	0	0	0	1	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.2	1e+06	1e+06	NA	NA	NA	0.815	0.293	1.32	1.37	0.783	2.28	0.778	0.116	11.2	4.28	3.38	32.4	74.1	3.1	3.37	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.51156071155908	-100	-100
C90006	 90-00-6	2-Ethylphenol (o-Ethyl phenol)	2-Ethylphenol		phenol alkyl	Chemical reactant	125	4	0.032	4	0.032	5	1	0.2	4.41	4.7	4.7	0.12	3	0.29	-0.59	6	0.34	4.4	4.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19.4287968959915	NA	2.117	2	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.915	1.32	4.35	2.97	4.42	2.37	0.457	0.267	16.3	2.58	0.964	9.57	7.67	0.259	5.29	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C90028	 90-02-8	Salicylaldehyde (2-Hydroxy-benzaldehyde)	Salicylaldehyde		phenol aldehyde	flavor and fragrance agent/Natural product/chemical reactant	125	7	0.056	7	0.056	5	0	0	3.99	5.2	4.2	0.14	3	0.29	1.8	7.6	1.2	NA	NA	0	0	0	0	0	0	0	0.286	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.286	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	21.6	0	0	20.3	13.9	18.1981287351301	5.53622109499684	1.291	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.286	0.286	0	1	0	0	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	68.8	1e+06	68.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.15	1e+06	1e+06	NA	NA	NA	0.421	117	0.835	57.1	0.695	0.631	0.252	0.28	11.4	15.3	3.29	29.6	87.3	22	7.57	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	76.7	92	100	3.07	92	-100	-100	-100	-100	4.50266997773038	-100	4.5005136429364	-100	-100	-100	-100	-100	-100	-100	-100	7.60547966432374	-100	-100
C90040	 90-04-0	2-Methoxy-benzeneamine; o-Anisidine	2-Anisidine		aniline alkoxy	Chemical reactant	632	5	0.0079	5	0.0079	23	0	0	4.13	5.3	4.5	0.5	3	0.29	0.74	7.8	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.43042095523239	NA	1.475	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.54	0.0743	6.25	1.62	2.79	0.346	0.642	0.373	4.65	3.14	1.37	14.3	13.8	2.61	7.1	NA	NA	NA	100	100	100	100	100	100	100	100	2.51	203	77.8	93.4	102	77.8	93.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C90051	 90-05-1	2-Methoxyphenol (o-Methoxyphenol) (Guaiacol)	2-Methoxyphenol		phenol alkoxy	Antioxidant/Flavor agent/Natural product/Chemical intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.0770571196692	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.47	0.337	4.47	0.226	0.0887	3.23	0.22	0.227	5.82	4.33	3.97	7.55	10.7	2.09	1.48	NA	NA	NA	100	100	100	100	100	100	100	100	201	201	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C90120	 90-12-0	1-Methylnaphthalene	1-Methylnaphthalene		napthalene	Chemical reactant/Solvent/Coal tar product	632	2	0.0032	2	0.0032	23	0	0	4.58	5.8	5.2	0.93	3	0.29	-2.2e-15	9.7	1.3	NA	NA	0	0	0	0	0	0.00561	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0234	0	0	0	0	0	0	0	0	0	0	0.00561	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0234	8.8e-09	0	0	0	0	0	0	0	0	0	13.7618208032763	-5	3.503	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00561	0.00561	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20.4	70	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	16.3	0.141	3.32	0.873	3.95	0.982	0.767	0.198	22.8	22.2	1.9	8.88	5.72	5.33	8.12	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C90153	 90-15-3	1-naphthalenol	1-Naphthol		naphthalene alcohol	Chemical reactant/Pyrotechnics	125	13	0.1	13	0.1	5	0	0	4.2	6.1	4.5	0.21	3	0.29	1.7	11	1.9	NA	NA	0.0532	0	0	0.0465	0	0.029	0	0	0	0	0	0	0	0	0.00326	0	0.00889	0.00218	0	0	0.011	0.00336	0	0	0	0	0.0532	0	0	0.0465	0	0.029	0	0	0	0	0	0	0	0	0.00326	0	0.00889	0.00218	0	0	0.011	0.00336	0	0	0	0	19.9	0	0	0	6.63	20.3569648126945	5.6369846529637	2.695	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	2	0.0532	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	36.5	47.9	37.2	42.6	1e+06	1e+06	24	26.7	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	9.61	19.9	48.8	147	70.9	91.8	0.0275	0.238	65.1	40.6	3.19	14.2	9.62	3.5	15.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.44376825057738	5.04023930337423	5.41556535713038	5.21432960691285	-100	-100	6.49761027135938	6.21039512842797	-100	-100	-100	-100	-100
C90302	 90-30-2	N-Phenyl-1-naphthylamine	N-Phenyl-1-naphthylamine		phenyl-naphthalene [N]	Stabilizer/Anti-oxidant/Chemical intermediate	125	37	0.3	37	0.3	5	1	0.2	4.26	5.6	4.4	0.18	3	0.29	1.6	8.9	1.3	4.5	4.5	0.0684	0	0	0	0	0	0.0223	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0396	0	0	0.0056	0	0	0.0204	0	0	0	0	0.0911	0.0017	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0396	0	0	0.0056	0	0	23.6	0	0	7.72	10.4	1.54820807414175	8.41540370507673	4.361	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.0684	0	0	0	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.69	2.07	9.45	8.48	9.26	1e+06	1e+06	NA	NA	NA	2.9	2.24	9.75	10.1	1.18	5.52	7.33	0.386	66.3	38.2	15.3	75.7	28.7	13.1	3.83	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	76.7	93	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.98403044696041	9.92789444601371	8.00320589717042	8.16399837408292	6.99788936115621	-100	-100
C90437	 90-43-7	2-Phenylphenol (o-Phenylphenol) ([1,1'-Biphenyl]-2-ol) (2-hydroxybiphenyl)	2-Phenylphenol		phenol-phenylphenol-2	Germicide/Fungicide	737	19	0.026	19	0.026	24	1	0.042	4.18	6.5	4.8	0.65	3	0.29	1.4	12	2.4	3.7	3.7	0.000342	0	0	0	0	0.0416	0	0	0	0	0	0	0	0	0.000951	0	0	0	0	0	0.000724	0.028	0	0	0	0	0.000342	0	0	0	0	0.0416	0	0	0	0	0	0	0	0	0.000951	0	0	0	0	0	0.000724	0.028	0	0	0	0	0	0	0	0	0	19.6255353522794	5.95583291735683	3.213	3	1	-2.637	1	1	-4.523	0	0	-10000	0	0	-10000	4	3	0.0416	0.041258	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	46.4	1e+06	1e+06	1e+06	1e+06	1e+06	32.6	12.2	52.5	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	9.6	0.704	43.5	4.67	23.9	4.07	0.756	0.465	60.8	31.7	22.8	13.5	6.85	2.23	13.5	NA	NA	NA	100	100	100	100	100	100	100	100	100	33	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	5.08747455721704	-100	-100	-100	-100	-100	5.71016556149543	7.5683375521714	5.45735399854346	-100	-100	-100	-100
C90722	 90-72-2	2,4,6-Tris(dimethylaminomethyl)phenol (Phenol, 2,4,6-tris[(dimethylamino)methyl]-)	2,4,6-Tris(dimethylaminomethyl)phenol		phenol amine	inert ingredient in non-food pesticide products/Adhesive/Catalyst	125	3	0.024	3	0.024	5	0	0	4.63	7.5	5.4	1.2	3	0.29	0.49	15	2.9	NA	NA	0	0	0	0	0	0	0	0.474	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.474	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.3	0	12.9332476115399	15.5432652722855	1.175	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.474	0.474	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.0293	1e+06	1e+06	NA	NA	NA	0.878	0.522	0.521	1.75	3.17	0.857	1.75	0.147	14.5	8.7	1.17	6.87	25.9	2.35	2.33	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	15.5432652722855	-100	-100
C90948	 90-94-8	Michler's ketone (4,4'-Bis(dimethylamino)benzophenone)	Michler's ketone		phenyl-phenyl [CO] amine	Industrial intermediate (dyes)	632	44	0.07	0	0	23	12	0.52	4.29	6.1	5.1	0.6	5.3	0.29	0.38	2.9	1.8	3.9	5.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.273	0	0	0	0	0	0	0	0	0	6.37e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0367	0	0	0	0	0	0	1.46623991181671	1.31544301894273	3.693	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	0	0	1	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.74	1e+06	NA	NA	NA	0.537	-0.325	3.53	0.0416	1.63	-0.509	0.931	0.186	14.1	3.79	12.4	18.7	39.1	37	4.12	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.31544301894273	-100
C9003116	 9003-11-6	Pluronic F-127	Pluronic F-127		epoxide	Surfactant/food additive	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0.821237866096473	NA	-0.047	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	9.3	0.552	1.35	2.7	1.11	2.52	3.28	0.235	2.3	6.77	3.47	2.46	19.3	5.44	24.9	NA	NA	NA	50	50	50	50	50	50	50	50	18.7	168	64.5	77.4	44.7	64.5	77.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C9004824	 9004-82-4	Sodium dodecylpoly(oxyethylene) sulfate; Poly(oxy-1,2-ethanediyl), .alpha.-sulfo-.omega.-(dodecyloxy)-, sodium salt	Sodium lauryl polyoxyethylene ether sulfate		sulfuric acid alkyl	Surfactant	125	14	0.11	14	0.11	5	0	0	4.36	5.6	4.7	0.34	3	0.29	1	9	1.3	NA	NA	0.0556	0.00017	0	0	0.014	0	0	0.103	0	0	0	0	0	0	0	0	0	0	0.00038	0	0	0	0	0	0	0	0.0556	0.00017	0	0	0.014	0	0	0.103	0	0	0	0	0	0	0	0	0	0	0.00038	0	0	0	0	0	0	0	15.8	0	0	26.9	14.2	1.02156436052031	6.3793506316963	3.723	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.103	0.0474	1	0	1	0	0	1	1	13 Weak active or BAI other	0	0	1e+06	22	24.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	22.2	9.97	1e+06	1e+06	1e+06	1e+06	2.32	44.1	1e+06	NA	90.6	98.3	15.8	17.8	8.85	21.9	2.03	2.82	89.3	86.4	3.89	1.8	8.63	8.79	50.4	41.5	5.62	NA	50	50	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	5.06026116706774	4.89442137546443	-100	-100	-100	-100	-100	-100	6.18195904214593	7.37042773351969	-100	-100	-100	-100	9.05282911550264	5.7162053564774	-100
C9004960	 9004-96-0	Poly(oxy-1,2-ethanediyl), .alpha.-[(9Z)-1-oxo-9-octadecenyl]-.omega.-hydroxy-	Poly(oxy-1,2-ethanediyl), .alpha.-[(9Z)-1-oxo-9-octadecenyl]-.omega.-hydroxy-		alcohol pri carboxylate ene	Emulsifier	125	12	0.096	12	0.096	5	1	0.2	4.13	6.8	4.9	0.14	3	0.29	1.9	13	2.7	4.3	4.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.31279570327834	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.34	1.18	2.74	2.64	2.96	1.03	0.225	0.692	14.6	3.34	2.43	2.52	2.85	18.4	7.89	NA	NA	NA	50	50	50	50	50	50	50	50	100	100	117	141	24.4	117	141	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C9005656	 9005-65-6	Polysorbate 80 (glycol)	Polysorbate 80		sorbitan-like	Emulsifier	125	4	0.032	4	0.032	5	0	0	4.05	6.1	4.3	0.23	3	0.29	1.1	11	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.86271188054707	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.644	1.05	1.75	0.294	0.628	2.29	2.65	1.16	2.44	2.8	2.4	3.85	4.63	22.5	9.58	NA	NA	NA	50	50	50	50	50	50	50	50	2.21	179	68.6	82.3	44.8	68.6	82.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C9016006	 9016-00-6	Polydimethylsiloxane (silicone) (Poly[oxy(dimethylsilylene)])	Polydimethylsiloxane		silicate	Lubricant/de-foamer	125	1	0.008	1	0.008	5	0	0	5.55	5.6	5.6	0	3	0.29	NA	8.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.42316844452223e-07	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	9.81	6.09	1.79	6.74	3.81	0.791	0.391	0.279	7.4	6.86	3.49	6.3	13.6	11.5	19.7	NA	NA	NA	50	50	50	50	50	50	50	50	6.42	19.3	5.67	6.81	4.89	5.67	6.81	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C9016879	 9016-87-9	Isocyanic acid, polymethylenepolyphenylene ester	Isocyanic acid, polymethylenepolyphenylene ester		phenyl-phenyl [C] isocynate	Binder/chemical reactant	125	1	0.008	1	0.008	5	0	0	5.31	5.3	5.3	0	3	0.29	NA	7.9	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.63153112451656	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.218	3.79	0.46	5.28	1.24	2.38	0.0992	0.142	7.11	2.34	3.91	1.74	2.32	5.89	5.19	NA	NA	NA	50	50	50	50	50	50	50	50	34.4	34.4	52.7	63.3	16.8	52.7	63.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C90357065	 90357-06-5	CDX; Casodex	Bicalutamide	AR	flutamide-like	Pharmaceutical	125	22	0.18	22	0.18	5	0	0	4.24	7.7	5	0.53	3	0.29	1.4	16	3.5	NA	NA	0.0169	0.0868	0	0	0	0	0	0	0	0	0	0.301	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0169	0.0868	0	0	0	0	0	0	0	0	0	0.301	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24.6	12.9	0	0	8.18	0.424400605138089	8.59683148681015	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.0868	0.0699	1	1	1	0	0	0	1	13 Weak active or BAI other	0	0	1e+06	6.01	0.0184	1e+06	1e+06	1e+06	10.6	1e+06	3.36	1e+06	21.4	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.8	NA	69.7	98.8	9.03	15	18	52.8	18.3	29.8	5.2	62.1	9.39	2.79	1.86	6.47	7.84	28.3	52	NA	9.69	29	100	100	100	100	100	30	100	100	38.7	116	38.3	46	33.6	38.3	46	-100	6.9867514433397	15.5810573296597	-100	-100	-100	7.27945899759328	-100	8.98517691964879	-100	6.23644722160055	-100	-100	-100	-100	-100	-100	6.51209700901889
C90823384	 90823-38-4	Denatonium saccharide 9Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, saccharide)	Denatonium saccharide		quaternary ammonium salt	Repellent	125	5	0.04	5	0.04	5	0	0	4.65	5.7	5.4	0.46	3	0.29	-0.24	9.2	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.178	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.178	0	0	0	0	0	0	0	0	19.3	0	0	0	6.42	0.0773081713788055	6.28582209841683	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	8.49	8.43	6.23	23.4	8.09	37.7	2.73	12.1	10.3	3.77	1.17	9.24	16.4	4.35	18.7	NA	NA	NA	100	100	100	100	100	100	100	100	128	128	49.1	58.9	41	49.1	58.9	-100	-100	-100	-100	-100	-100	-100	-100	6.28582209841683	-100	-100	-100	-100	-100	-100	-100	-100	-100
C91203	 91-20-3	Naphthalene	Naphthalene		PAH	Chemical intermediate/Coal tar product/Moth repellent/Combustion product	632	11	0.017	11	0.017	23	1	0.043	3.94	6.5	5.2	1.5	3	0.29	0.073	12	2.6	6.4	6.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.117	0	0	0	0	0	0	0	0	0	0	5.56e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.117	0	0	0	0	0	0	0	0	0	0	12.6783486151891	4.85100420216222	3.35	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	58.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.22	0.215	7.52	0.912	2.33	1.92	0.302	0.293	56.3	3.62	2.63	10.3	4.06	5.25	7.76	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.85100420216222	-100	-100	-100	-100	-100	-100
C91225	 91-22-5	Quinoline	Quinoline		quinoline	Chemical reactant/Solvent/Preservative	632	3	0.0047	3	0.0047	23	0	0	4.25	5.3	4.3	0.089	3	0.29	0.7	7.8	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.816489195773634	NA	2.09	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.41	0.148	4.03	0.814	1.08	0.47	0.972	0.422	5.29	0.404	1.87	5.41	27.4	2.43	6.8	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C91532	 91-53-2	Ethoxyquin (1,2-Dihydro-6-ethoxy-2,2,4-trimethylquinoline)	Ethoxyquin		quinoline alkoxy	Antioxidant (added to food and feed)/Preservative	632	49	0.078	3	0.0047	23	4	0.17	3.77	5.7	4.5	0.74	4.5	0.29	0.39	4.2	2	3.7	4.9	0	0	0	0	0	0.0251	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0751	0	0	0	0	0	0	0	0	0	0	5.5e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0366	0	0	0	0	0	0	0	0	0	0	6.12167622533325	-5	3.814	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0251	0.0251	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.3	20.6	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.679	0.151	7.72	1.11	1.76	1.48	0.718	0.473	57.6	22.1	3.1	7.65	5.38	6.38	8.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.10199981215451	-100	-100	-100	-100	-100	-100
C91598	 91-59-8	2-Naphthylamine	2-Naphthylamine		naphthalene amine	No use today/Previously for research, chemical reactant/Restricted	632	25	0.04	0	0	23	4	0.17	3.99	5.6	4.9	0.37	4.9	0.29	-0.31	2.7	1.6	4.5	5.3	0.0038	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00679	0	0	0.0546	0	0	0	0	0	0	0	0	2.62e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00165	0	0	0	0	0	0	0	2.86379255039828	-0.742615575470185	2.528	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0038	0	0	0	0	1	1	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	61.7	1e+06	1e+06	34.7	1e+06	1e+06	1e+06	NA	NA	NA	2.5	1.37	7.91	3.6	1.16	3.6	0.255	0.268	19.4	10.2	2.1	39.9	37.8	0.807	7.28	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	89.4	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.22341636796918	-100	-100	-0.26181478297119	-100	-100	-100
C91623	 91-62-3	6-Methylquinoline	6-Methylquinoline		quinoline	flavor and fragrance agent	632	1	0.0016	1	0.0016	23	0	0	4.95	4.9	4.9	0	3	0.29	NA	6.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.993059754595462	NA	2.326	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.253	0.294	1.28	12.3	0.0713	0.11	0.243	0.218	5.85	2.76	2.04	2.57	5.02	5.46	3.17	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C91645	 91-64-5	Coumarin (2H-1-Benzopyran-2-one) (Chromen-2-one)	Coumarin		coumarin-like	Natural product/fragrance agent/banned in food	632	15	0.024	15	0.024	23	1	0.043	4.78	9.3	5.4	0.4	3	0.29	2.2	22	4.5	4.9	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.3678618258749	13.6953645868633	1.39	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.025	1.67	1e+06	1e+06	1e+06	NA	NA	NA	1.43	0.37	2.02	2.5	2.72	1.76	1.32	0.347	9.47	1.51	22.8	49.7	8.67	3.83	6.84	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	78	93.6	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	16.8143649281946	10.576364245532	-100	-100	-100
C91667	 91-66-7	N,N-Diethylaniline (Benzenamine, N,N-diethyl-)	N,N-Diethylaniline		aniline alkylate	Chemical reactant	632	5	0.0079	5	0.0079	23	0	0	4.3	6.5	5.4	0.4	3	0.29	0.26	12	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0782	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0782	0	0	0	0	0	0	0	0	0	0	0.000925996056512595	8.16308122608323	2.585	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	8.52	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.79	1.14	1.79	4.41	4.08	4.79	0.481	0.222	27.4	4.69	1.45	24.6	12.5	9.42	4.16	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	8.16308122608323	-100	-100	-100	-100	-100	-100
C91082176	 91082-17-6	C10-21 sulfonic acids phenyl esters	C10-21 sulfonic acids phenyl esters		phenyl sulfate	Plasticizer/food contact	632	4	0.0063	2	0.0032	23	2	0.087	4.87	6	5.6	0.33	4.8	0.29	-0.66	3.9	1.1	4.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.1312238770724	NA	6.064	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.57	0.291	2.15	1.58	3.57	0.171	0.485	0.305	15.4	3.58	0.624	4.21	14.3	12.2	6.15	NA	NA	NA	50	50	50	50	50	50	50	50	100	100	38.3	46	50	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C91465086	 91465-08-6	lambda-Cyhalothrin	lambda-Cyhalothrin	Ion channel Na	pyrethroid ester	Insecticide	139	5	0.036	5	0.036	5	0	0	4.63	6.7	6	1.1	3	0.29	-0.089	13	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.1672066804995	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.54	0.868	5.08	5.63	1.38	4.07	0.417	0.157	16.8	11.7	1.65	5.15	6.38	34	21.1	NA	NA	NA	100	100	100	100	100	100	100	100	57	171	65.3	78.4	18.2	65.3	78.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C919302	 919-30-2	1-Propanamine, 3-(triethoxysilyl)-; gamma-Aminopropyltriethoxy silane	3-Aminopropyltriethoxysilane		silicate amine pri	Chemical reactant/Sizing	125	1	0.008	1	0.008	5	0	0	4.64	4.6	4.6	0	3	0.29	NA	5.6	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.7032200352149e-06	NA	2.073	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.141	0.748	4.07	6.86	3.55	4.7	0.532	0.272	6.17	2.56	0.383	5.59	16.5	9.08	4.88	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C92046	 92-04-6	2-Chloro-4-phenylphenol (2-chloro-4-biphenylol)	2-Chloro-4-phenylphenol		phenol-phenyl halide	Cancelled disinfectant and antimicrobial uses	125	27	0.22	27	0.22	5	1	0.2	4.29	5.9	4.8	0.39	3	0.29	1.3	9.8	1.6	4.5	4.5	0.113	0	0	0	0	0.049	0.00384	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0935	0	0	0.00292	0	0	0.0058	0	0	0	0	0.00783	0.00183	2.28e-06	0	0	0	0	0	0	0	0	0	0	0	0	0.11	0	0	0.00292	0	0	28.6	0	0	45.4	24.7	20.0586633043287	6.84878668164294	3.403	3	3	3100	0	0	-10000	0	0	-10000	0	0	-10000	8	4	0.113	0	0	1	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	17.6	1e+06	13.8	1e+06	16	1e+06	1e+06	1e+06	8.86	7.92	31.9	27.1	9.66	1e+06	1e+06	NA	NA	NA	29.6	1.59	101	9.22	89.7	14	14.5	22.2	64.7	52.4	19.5	74.3	106	21.8	5.52	NA	NA	NA	30	100	30	100	30	100	100	100	200	22.2	76.7	92	25	76.7	92	-100	-100	-100	6.52668176000965	-100	6.88779029385818	-100	6.66818270743197	-100	-100	-100	7.24431039753234	7.89209977454708	6.19701040534047	6.43911342555585	6.93510468886798	-100	-100
C92524	 92-52-4	Biphenyl (1,1'-Biphenyl) (1,1-Biphenyl)	Biphenyl		phenyl-phenyl	Chemical intermediate/Fungicide	632	4	0.0063	4	0.0063	23	0	0	3.92	6.1	5.7	0.49	3	0.29	-0.9	11	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.14	0	0	0	0	0	0	0	0	0	0	11.5474661499141	9.52614473468378	4.091	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.43	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.46	2.56	18.4	1.57	7.87	5.02	0.178	0.201	33.2	18.3	1.12	2.52	12.9	5.83	5.85	NA	NA	NA	100	100	100	100	100	100	100	100	219	219	76.7	92	110	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.52614473468378	-100	-100	-100	-100	-100	-100
C92682	 92-68-2	4-Cyclohexylcyclohexanone ([1,1'-Bicyclohexyl]-4-one)	4-Cyclohexylcyclohexanone		ketone cycloalkyl	Cosmetic and fragrance agent	582	35	0.06	1	0.0017	19	4	0.21	3.94	6.7	4.6	0.12	4.6	0.29	2.4	7.3	2.8	4.5	4.7	0.0672	0	0.0201	0	0	0	0	0.163	0	0.0472	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0115	0	0	0	0	0	0	0.17	0	0.0232	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	23.9	0	9.19021548323618	1.39572150999793	2.614	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.163	0.0958	1	0	0	1	0	1	0	13 Weak active or BAI other	0	0	9.84	27.8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	23.8	69.9	1e+06	1e+06	0.189	1e+06	1e+06	99.1	55.1	NA	5.74	2.84	19.6	6.87	16	9.56	21.8	21.5	48.7	57	1.24	16.3	51.5	9.91	2.02	50	50	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	0.805013649801448	-0.73690032086645	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.409168663857286	-0.8245748001487	-100	-100	7.32590035734606	-100	-100
C92693	 92-69-3	p-Phenylphenol; 4-hydroxybiphenyl; 4-Hydroxy-1,1'-biphenyl	4-Phenylphenol		phenol-phenylphenol-2	Chemical reactant	125	41	0.33	5	0.04	5	2	0.4	3.82	5.7	4.7	0.57	4.3	0.29	0.29	5	1.9	4.1	4.4	0.31	0	0.00234	0	0	0.0795	0	0	0	0	0.000535	0.00025	0	0	0.00487	0	0	0.00088	0	0	0.000944	0.00407	0	0.00648	0	0	0.103	0	0.00234	0	0	0.0795	1.95e-05	0	0	0	0.000535	0.00025	0	0	0.00487	0	0	0.00088	0	0	0.000944	0.00407	0	0.00648	0	0	14	0	0	41.7	18.6	20.4006292741094	3.01223918083253	3.101	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	15	6	0.31	0	1	1	1	1	1	1	0	23 ER Agonist	0	0	1e+06	12.4	11.9	14.1	14.8	8.72	11.4	11.2	9.46	10.1	16.2	1.96	2.11	27.4	7.49	8.31	1e+06	1e+06	NA	75.2	56.6	95.6	123	183	248	149	170	57.2	60.4	69.5	81.5	66.3	124	110	21.3	6.55	NA	50	50	100	100	100	100	100	100	100	100	22.2	66.7	75.8	40.7	25	76.7	92	-100	1.56967831479338	1.63078308097748	2.51406832608156	2.44213416156675	3.22751852723233	2.82964474706718	2.85592218074406	3.10659023571184	3.00940143267928	2.30794670797161	5.48880715690293	5.29680687728504	2.08097556524181	4.00651049450105	2.81679990373165	-100	-100
C92842	 92-84-2	Phenothiazine (10H-Phenothiazine)	Phenothiazine		phenyl-phenyl [N:S]	Chemical reactant (drugs)	632	42	0.066	5	0.0079	23	4	0.17	3.82	6.3	4.8	0.4	4.9	0.29	0.66	4.7	2.5	4.6	5.6	0	0	0	0	0	0.245	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.022	0.000604	0	0	0	0	0	0	0	0	0	0.0108	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00998	0.000604	0	0	0	0	0	0	0	0	0	0.0512399607622658	-0.0203394127016385	3.556	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.245	0.245	0	0	0	1	0	0	0	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	12.1	17	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.88	1.17	3.25	0.922	0.0688	0.557	2.67	0.26	69.3	58.4	4.18	26.7	30.1	4.13	6.68	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.104947059247313	-0.14562588465059	-100	-100	-100	-100	-100
C92875	 92-87-5	Benzidine (4-(4-Aminophenyl)aniline)	Benzidine		aniline-aniline	Captive consumption only/Restricted	633	24	0.038	24	0.038	23	1	0.043	3.86	5.6	4.7	0.49	3	0.29	-0.025	8.8	1.7	5.1	5.1	0.0157	0	0	0	0	0.122	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00136	0.00101	0	0.0697	0	0	0.0157	0	0	0	0	0.122	2.75e-05	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00136	0.00101	0	0.0697	0	0	0	0	0	0	0	3.09560968418531	6.15650644888667	1.401	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.122	0.1063	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	44.4	36.6	1e+06	9.4	1e+06	1e+06	1e+06	NA	NA	NA	2.22	1.56	13.7	7.73	2.93	9.36	0.321	0.298	69.5	36.4	0.332	36.9	3.83	2.79	7.51	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.8803264767854	5.57811089988418	-100	8.01108196999042	-100	-100	-100
C924163	 924-16-3	N-Nitrosodibutylamine	N-Nitrosodibutylamine		nitrosoamine	Research chemical	632	3	0.0047	3	0.0047	23	0	0	4.19	5.1	4.2	0.072	3	0.29	0.7	7.3	0.94	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.90830121497721e-09	NA	1.496	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.59	0.767	2.15	1.92	1.22	2.98	0.214	0.386	11.3	12.5	0.647	2.07	18.3	4.27	6.54	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C928961	 928-96-1	(Z)-3-Hexen-1-ol (cis-3-hexen-1-ol)	(Z)-3-Hexen-1-ol		alcohol pri ene	flavor and fragrance agent	125	1	0.008	1	0.008	5	0	0	4.24	4.2	4.2	0	3	0.29	NA	4.3	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.86862687143797	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.09	0.574	2.57	0.476	2.07	0.378	0.294	0.336	1.66	1.1	1.46	6.73	17.9	5.57	4.48	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C929601092	 929601-09-2	SR58611A	SR58611	ADRB3	Pharma Class 4.306	Pharmaceutical	632	92	0.15	11	0.017	23	13	0.57	3.83	7	4.6	0.14	4.6	0.29	1.9	8.2	3.1	4	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.24940807972567	NA	4.279	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.66	0.978	1.11	0.775	2.43	1.26	0.709	2.16	5.67	7.93	0.895	6.72	1.66	6.13	33.2	NA	NA	NA	100	100	100	100	100	100	100	100	0.75	183	70.2	84.2	5.72	70.2	84.2	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C93083	 93-08-3	2'-Acetonaphthone	2'-Acetonaphthone		naphthalene ketone	flavoring agent or adjuvant (food)	125	5	0.04	5	0.04	5	0	0	4.08	5.7	4.3	0.21	3	0.29	1.3	9.4	1.7	NA	NA	0.00587	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0251	0	0	0	0	0.089	0	0	0	0	0	0.00587	0	0	0	0	3.65e-07	0	0	0	0	0	0	0	0	0	0.0251	0	0	0	0	0.089	0	0	0	0	0	9.36	0	0	0	3.12	15.7990527315622	5.20825217608141	2.883	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.00587	0	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	48.4	1e+06	34.8	1e+06	1e+06	1e+06	1e+06	47.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.76	43.9	10.6	28.8	2.72	4.54	0.546	0.925	42.2	6.42	0.886	7.85	2.24	4.31	5.57	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	5.02482238140323	-100	5.51457778891713	-100	-100	-100	-100	5.08535635792388	-100	-100	-100	-100	-100	-100
C93152	 93-15-2	Methyleugenol (Benzene, 1,2-dimethoxy-4-(2-propenyl)-) (4-Allyl-1,2-dimethoxybenzene)	Methyleugenol		phenol ethoxylate alkyl	anesthetic (vet.)/insect attractant/flavor and fragrance agent	632	7	0.011	7	0.011	23	0	0	3.97	5.1	4.2	0.23	3	0.29	0.89	7.3	1.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0846	0	0	0	0	0	0	0	0	0	0	5.06e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0846	0	0	0	0	0	0	0	0	0	0	17.593714541536	4.96740163889575	2.911	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	14.3	1e+06	48.4	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.57	0.48	5.41	3.38	2.95	2.32	0.692	0.564	32.9	5.31	20.8	3.66	7.5	1.3	2.82	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	77.4	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.35672852394129	-100	5.57807475385021	-100	-100	-100	-100
C93561	 93-56-1	1-Phenyl-1,2-ethanediol	Styrene glycol		phenyl alcohol	Metabolite of styrene	125	1	0.008	1	0.008	5	0	0	7.11	7.1	7.1	0	3	0.29	NA	14	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.2272263280578	NA	0.743	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.99	0.83	5.96	0.986	2.47	4.69	0.33	0.277	2.64	2.87	1.83	1.04	15.9	3.38	7.85	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C93652	 93-65-2	2-(2-Methyl-4-chlorophenoxy)propionic acid; MCPP; MCPP acid	Mecoprop		phenol ethoxylate carboxylic acid halide	Herbicide	126	4	0.032	4	0.032	5	0	0	4.05	4.6	4.2	0.23	3	0.29	0.38	5.4	0.54	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.27273565455	NA	2.829	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.28	4.09	3.54	0.2	2.05	1.5	0.0256	0.221	4.33	5.24	0.55	11.1	23.6	1.66	8.79	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C93765	 93-76-5	2,4,5-Trichlorophenoxyacetic acid (2,4,5-T)	2,4,5-Trichlorophenoxyacetic acid		phenol ethoxylate carboxylic acid halide	Herbicide (not produced in US)	125	4	0.032	4	0.032	5	0	0	4.33	4.8	4.4	0.044	3	0.29	1.1	6	0.44	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.80912600656543	NA	2.862	2	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.56	1.19	0.414	4.01	4.86	2.01	0.294	0.269	3.38	2.89	0.951	2.02	11	13.6	5.23	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C93890	 93-89-0	Benzoic acid, ethyl ester	Ethyl benzoate		phenyl carboxylate	flavor and fragrance agent/Solvent	125	9	0.072	9	0.072	5	0	0	4.02	6.2	4.8	0.31	3	0.29	1.1	11	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.05244065889269	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.87	2.27	2.78	2.23	0.667	1.75	0.556	9.37	7.6	2.02	1.1	18.4	2.24	1.04	13.3	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C93925	 93-92-5	Benzenemethanol, alpha-methyl-, acetate (Styrallyl acetate)	Benzenemethanol, alpha-methyl-, acetate		phenyl carboxylate	flavor and fragrance agent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.0546807159755	NA	2.409	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.55	0.685	6.16	3.7	3.36	1.94	0.434	0.313	2.16	1.18	1.48	2.01	20.1	4.8	5.61	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C93992	 93-99-2	Phenyl benzoate	Phenyl benzoate		phenyl-phenyl [OCO]	Preservative	125	3	0.024	3	0.024	5	0	0	4.32	4.4	4.3	0.0067	3	0.29	0.7	5	0.13	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00382	0	0	0	0	0	0.0266	0	0	0	0	0	0	0	0	0	0	3.8e-06	0	0	0	0	0	0	0	0	0.00382	0	0	0	0	0	0.0266	0	0	0	0	0	0	0	0	0	0	13.0035074502838	-5	2.57	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	47.8	1e+06	1e+06	1e+06	1e+06	1e+06	59.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	7.46	1.55	48.2	11.3	14.2	4.1	3.28	0.254	22.3	8.35	1.3	4.9	2.72	9.16	3.77	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	5.0433419925801	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C930552	 930-55-2	N-Nitrosopyrrolidine	N-Nitrosopyrrolidine		pyrrolidine	Research chemical/natural product	125	3	0.024	3	0.024	5	0	0	4.28	4.8	4.3	0.048	3	0.29	0.7	6	0.48	NA	NA	0.000599	0	0	0.000377	0	0.00013	0	0	0	0	0	0	0	0.0737	0	0	0	0.00126	0	0	0	0.00202	0	0	0	0	0.000599	0	0	0.000377	0	0.00013	0	0	0	0	0	0	0	0.0737	0	0	0	0.00126	0	0	0	0.00202	0	0	0	0	7.66	0	0	0	2.55	0	-5	-0.659	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.000599	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	17.5	1e+06	1e+06	1e+06	48.8	1e+06	1e+06	1e+06	71.8	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.33	58.1	7.14	15.5	0.19	118	0.337	0.0731	9.32	21.7	1.08	11.6	14.8	4.81	8.78	NA	NA	NA	100	30	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	6.53514124867927	-100	-100	-100	5.01260308407353	-100	-100	-100	-100	-100	-100	-100	-100	-100
C938169	 938-16-9	tert-Butyl phenyl ketone	tert-Butyl phenyl ketone		phenyl ketone	Unknown	125	3	0.024	3	0.024	5	0	0	3.98	4.7	4.4	0.45	3	0.29	-0.13	5.7	0.68	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.128	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.128	0	0	0	0	0	0	0	16.3034691250813	5.0555403956235	2.701	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	77.7	1e+06	1e+06	43.8	1e+06	1e+06	1e+06	NA	NA	NA	1.98	0.557	8.24	0.929	4.05	2.86	2.06	0.189	32.5	13.9	12.3	47.7	18.1	3.75	5.12	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.38474135962132	-100	-100	5.72633943162568	-100	-100	-100
C94086	 94-08-6	Ethyl 4-methylbenzoate	Ethyl 4-methylbenzoate		phenyl carboxylate	Chemical intermediate	125	1	0.008	1	0.008	5	0	0	4.67	4.7	4.7	0	3	0.29	NA	5.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.14644337734448	NA	2.621	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	12.2	1.9	5.05	0.512	0.908	0.312	0.29	0.17	3.81	3.61	1.24	3.43	14.4	4.67	4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C94097	 94-09-7	Ethyl 4-aminobenzoate (Benzocaine)	Ethyl 4-aminobenzoate	Ion channel Na	aniline carboxylate	Pharmaceutical	125	4	0.032	4	0.032	5	0	0	4.33	6	5.2	0.7	3	0.29	-0.16	10	1.6	NA	NA	0.00291	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0204	0	0	0.103	0	0	0.00291	0	0	0	0	5.31e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0204	0	0	0.103	0	0	0	0	0	0	0	2.19307705692793	-5	1.819	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00291	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	9.29	1e+06	1e+06	46.8	1e+06	1e+06	1e+06	NA	NA	NA	0.69	1.16	2.23	2.4	4.94	7.27	0.217	0.351	22.1	7.31	2.98	38.4	7.23	34.1	7.08	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	17.1	92	100	17.1	20.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.62798319266493	-100	-100	-100
C94133	 94-13-3	Propylparaben (Propyl-4-hydroxybenzoate)	Propylparaben		paraben	Microbicide	633	32	0.051	32	0.051	23	0	0	3.82	5.8	4.5	0.68	3	0.29	0.47	9.7	2	NA	NA	0.324	0	0	0.00177	0	0.00854	0	0.0271	0	0	0	0	0	0	0.000592	0.00402	0.0295	0.00549	0	0	0.000395	0.012	0	0.000741	0	0	0.324	0	0	0.00177	0	0.00854	0	0.0271	0	0	0	0	0	0	0.000592	0.00402	0.0295	0.00549	0	0	0.000395	0.012	0	0.000741	0	0	35.1	0	0	40.6	25.2	14.2317192974986	7.04047350049575	2.158	3	3	-2.03	1	1	-2.523	0	0	-10000	0	0	-10000	12	5	0.324	0	1	1	0	1	1	1	0	23 ER Agonist	0	0	1e+06	4.68	1e+06	29.1	31.8	16.6	14.6	6.97	8.02	1e+06	1e+06	8.82	6.06	25.4	12.6	4.2	1e+06	1e+06	NA	85.1	NA	113	138	193	226	133	130	15.3	22	89.5	77.9	19.5	162	94.5	6.91	7.48	NA	50	NA	100	100	100	100	100	100	100	100	66.7	66.7	38.3	92	25	38.3	46	-100	7.35809851678568	-100	5.78014835136331	5.64841937501049	6.61352734862414	6.80412668176148	7.90187608012179	7.69354717573202	-100	-100	6.44005902514555	7.96281010233885	6.5352949223121	7.57610266547032	8.17167176128331	-100	-100
C94188	 94-18-8	Benzyl 4-hydroxybenzoate	Benzylparaben		paraben	Microbicide	125	37	0.3	37	0.3	5	0	0	3.83	6.7	4.6	0.86	3	0.29	0.66	13	2.8	NA	NA	0.377	0.00491	0.00764	0	0	0	0	0	0	0	0.0482	0	0	0	0.000158	0	0	0	0	0	0	0	0	0	0	0	0.377	0.00491	0.00764	0	0	0	0	0	0	0	0.0482	2.63e-06	0	0	0.000158	0	0	0	0	0	0	0	0	0	0	0	33.1	0	70.7	40.1	47.9	14.6527581259424	7.99084073016079	2.874	4	4	-2.33	0	0	-10000	0	0	-10000	0	0	-10000	15	6	0.377	0	1	1	0	1	1	1	1	23 ER Agonist	0	0	1.22	0.209	1.25	13	13.8	4.96	8.87	5.18	5.97	1e+06	1e+06	22.8	9.78	24.8	9.96	1.88	58	1e+06	96.9	101	97	113	135	192	277	119	131	0.252	0.299	82	51.9	48.1	170	92.9	36.9	11.6	50	50	50	100	100	100	100	100	100	100	100	66.7	66.7	38.3	46	25	76.7	46	9.35411363492415	11.9734156219573	9.31804782305582	6.97645163419941	6.88779029385818	8.40696341089726	7.54399030307846	8.34253121406133	8.1317991675426	-100	-100	6.20075459945779	7.55631614037944	6.5707859250187	7.92516995681388	9.36504130154616	5.30943992562135	-100
C94268	 94-26-8	Butylparaben (Butyl 4-hydroxybenzoate) (Butyl p-hydroxybenzoate) (n-Butyl-p-hydroxybenzoate)	Butylparaben		paraben	Microbicide	633	39	0.062	39	0.062	23	1	0.043	3.8	5.9	4.8	0.53	3	0.29	-0.023	9.9	2.1	4.8	4.8	0.364	0.00268	0.0337	0.0136	0	0.000343	0	0.004	0	0	0.0206	0	0	0	0.0239	0.00371	0.00189	0	0	0	0	0	0	0	0	0	0.364	0.00268	0.0337	0.0136	0	0.000343	0	0.004	0	0	0.0206	0	0	0	0.0239	0.00371	0.00189	5.5e-05	0	0	9.72e-05	0	0	0	0	0	14.3	0	0	35.9	16.7	14.1112199349141	7.50088658601293	1.985	3	3	-1.74	1	1	-2	0	0	-10000	0	0	-10000	14	6	0.364	0	1	1	0	1	1	1	1	23 ER Agonist	0	0	1e+06	1.27	6.76	26.2	22.2	4.05	12.1	4.59	5.66	1e+06	1e+06	11.2	10.4	16.9	5.05	3.5	43.8	1e+06	NA	59.4	69.7	204	221	178	310	135	160	3.96	2.39	64	69.2	44.1	170	111	58.5	9.34	NA	50	50	100	100	100	100	100	100	100	100	66.7	66.7	34.6	41.6	25	77.5	20.6	-100	9.29448167357429	6.81216098015293	5.9360036284417	6.18195904214593	8.70788263827501	7.08296523568611	8.52206089975025	8.21096447825996	-100	-100	6.90721267669957	7.11432174828435	7.14018851031505	8.93351830828823	8.44235295268199	5.72633943162568	-100
C94280	 94-28-0	Triethylene glycol bis(2-ethylhexanoate) (Hexanoic acid, 2-ethyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester)	Triethylene glycol bis(2-ethylhexanoate)		carboxylate di alkoxy	Solvent/Plasticizer	632	12	0.019	0	0	23	3	0.13	3.72	5.7	4.6	0.14	4.9	0.29	0.13	2.5	2	4.7	5.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.51461159760363	NA	5.352	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.127	0.304	13.2	1.53	1.71	0.764	2.34	0.346	7.55	1.06	2.59	11.2	0.722	9.59	6.39	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C94462	 94-46-2	Isopentyl benzoate	Isoamyl benzoate		phenyl carboxylate	flavor and fragrance agent	125	2	0.016	2	0.016	5	0	0	4.45	5.2	4.8	0.53	3	0.29	-3.8e-15	7.4	0.72	NA	NA	0.00312	0.0107	0.0562	0	0	0	0	0	0	0	0	0.0562	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00312	0.0107	0.0562	0	0	0	0	0	0	0	0	0.0562	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.19343874501375	6.13559718303882	3.068	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0562	0.05308	1	1	0	0	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	6.86	1e+06	1e+06	35.6	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	94.2	13.4	1.33	30.2	5.04	4.13	1.6	0.151	0.41	13.8	8.91	0.985	7.99	18.6	6.92	16.6	NA	NA	50	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	6.79035976248792	-100	-100	5.48083460358972	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C94473	 94-47-3	2-Phenylethyl benzoate	2-Phenylethyl benzoate		phenyl-phenyl [C] carboxylic acid	Cosmetic/flavor and fragrance agent	125	4	0.032	4	0.032	5	0	0	4.38	4.7	4.5	0.14	3	0.29	0.28	5.8	0.32	NA	NA	0.0133	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.245	0	0	0.0133	0	0	0	0	0	3.01e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.245	0	0	0	0	0	0	0	9.27777937125489	5.97047373873695	3.702	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0133	0	0	1	0	0	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	35.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.1	1e+06	1e+06	1e+06	NA	NA	NA	6.71	1.54	39	6.55	21	1.1	0.32	0.116	1.87	3.35	1.93	88.6	7.08	6.98	6.68	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	5.50183405191804	-100	-100	-100	-100	-100	-100	-100	-100	6.43911342555585	-100	-100	-100
C94597	 94-59-7	Safrole	Safrole		phenol ethoxylate ene	Fragrance/preservative/natural product	632	5	0.0079	5	0.0079	23	0	0	5.15	6.2	5.8	0.3	3	0.29	-0.82	11	1.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	17.0380882807847	NA	2.362	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.5	0.252	2.29	0.208	1.05	0.649	1.32	0.209	16.2	4.36	3.48	10.9	9.65	7.51	7.11	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C94600	 94-60-0	1,4-Cyclohexanedicarboxylic acid, dimethyl ester	Dimethyl hexahydroterephthalate		carboxylate di	chemical reactant (plasticizers and polymers)	125	1	0.008	1	0.008	5	0	0	4.11	4.1	4.1	0	3	0.29	NA	3.8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.47e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.28e-06	0	0	0	0	0	0	0	0	0	0	4.3156047081614	4.83177289381929	1.574	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	81.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.392	0.53	2.72	3.91	0.217	5.54	0.456	0.162	28.3	11.6	1.5	4.7	16	5.16	2.64	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.83177289381929	-100	-100	-100	-100	-100	-100
C94713	 94-71-3	2-Ethoxyphenol	2-Ethoxyphenol		phenol alkoxy	Chemical intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.7447048898987	NA	2.027	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.97	0.345	9.11	2.25	0.193	0.415	0.207	0.262	5.62	14.5	0.851	23	11.8	1.89	3.61	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C94746	 94-74-6	2-Methyl-4-chlorophenoxyacetic acid (MCPA)	2-Methyl-4-chlorophenoxyacetic acid		phenol ethoxylate carboxylic acid halide	Herbicide	736	6	0.0082	6	0.0082	24	1	0.042	4.34	5.4	4.7	0.45	3	0.29	0.48	8.2	1.1	5.6	5.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.9096153804913	NA	2.67	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.54	0.644	4.76	0.461	1.26	0.367	1.5	0.194	7.57	6.72	3.35	3.83	18.9	3.68	3.56	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C94757	 94-75-7	2,4-Dichlorophenoxyacetic acid (2,4-D) (Acetic acid, (2,4-dichlorophenoxy)-)	2,4-Dichlorophenoxyacetic acid		phenol ethoxylate carboxylic acid halide	Herbicide	736	7	0.0095	7	0.0095	24	1	0.042	4.24	8.2	4.7	0.65	3	0.29	1.4	18	4	5.1	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.9273525635228	5.36684953413601	2.808	2	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	55.8	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.56	0.793	1.13	0.965	0.222	1.23	0.519	0.0932	0.0626	3.36	20.3	3.09	11.8	12.9	5.91	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.36684953413601	-100	-100	-100	-100
C94804	 94-80-4	Butyl (2,4-dichlorophenoxy)acetate (2,4-D, n-Butyl ester) (2,4-Dichlorophenoxyacetic acid, n-butyl ester)	Butyl (2,4-dichlorophenoxy)acetate		phenol ethoxylate carboxylic acid halide	Herbicide	125	2	0.016	2	0.016	5	0	0	4.1	4.3	4.2	0.16	3	0.29	0	4.5	0.22	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.173	0	0	0	0	0	0	0	0	0	5.63e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.173	0	0	0	0	0	0	0	0	0	5.62183035990474	5.17977372144362	3.836	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	79.4	34.9	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.13	0.318	1.21	2.26	5.43	2.58	0.647	0.306	26.4	55.7	1.64	11.8	20.2	2.58	4.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.8033851026518	5.55616234023543	-100	-100	-100	-100	-100
C94815	 94-81-5	4-(2-Methyl-4-chlorophenoxy)butyric acid (MCPB)	4-(2-Methyl-4-chlorophenoxy)butyric acid		phenol ethoxylate carboxylic acid halide	Herbicide	125	4	0.032	4	0.032	5	0	0	4.07	8.6	4.6	0.4	3	0.29	1.1	19	4.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.6169985025524	NA	2.502	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.35	0.858	7.13	0.912	0.643	1.58	0.321	0.165	6.26	2.49	3.84	6.31	6.21	6.28	4.02	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.1	91.4	100	76.1	91.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C94826	 94-82-6	4-(2,4-Dichlorophenoxy)butyric acid (2,4-DB)	4-(2,4-Dichlorophenoxy)butyric acid		phenol ethoxylate carboxylic acid halide	Herbicide	736	11	0.015	11	0.015	24	0	0	4.38	5.9	4.8	0.47	3	0.29	0.76	9.9	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.38053070179442	NA	2.745	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.77	0.481	0.669	2.9	2.21	3.72	0.0974	0.293	10.6	7.33	0.598	7.54	6.14	2.41	0.922	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	77.8	93.4	102	77.8	93.4	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C94917	 94-91-7	N,N'-Disalicylidene-1,2-diaminopropane (.alpha.,.alpha.'-(Propylenedinitrilo)di-o-cresol)	N,N'-Disalicylidene-1,2-diaminopropane		phenol-phenol [CNn]	Chemical additive (chelator)	125	11	0.088	11	0.088	5	1	0.2	3.96	4.8	4.1	0.15	3	0.29	0.85	6.1	0.81	4.1	4.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0746	0	0	0	0	0	0	0	0	0	0	6.82e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0236	0	0	0	0	0	0	0	0	11	0	14.5053868797382	4.71549000768446	3.441	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	21	1e+06	1e+06	1e+06	100	1e+06	1e+06	NA	NA	NA	0.474	0.178	0.0549	0.616	4.34	0.604	0.478	0.296	29.7	2.54	1.75	2.14	25.6	3.66	9.69	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.96573232462798	-100	-100	-100	3.46524769074095	-100	-100
C94962	 94-96-2	2-Ethyl-1,3-hexanediol	2-Ethyl-1,3-hexanediol		alcohol-2	Solvent/Plasticizer/Chemical intermediate	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.81401202853439	NA	1.146	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	13	0.884	7.37	0.0978	2.53	1.53	0.193	0.106	9.96	0.502	4.03	19.7	24	2.56	8.54	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C941695	 941-69-5	1H-Pyrrole-2,5-dione, 1-phenyl- (N-Phenylmaleimide)	1-Phenyl-1H-pyrrole-2,5-dione		phenyl maleimide	Chemical intermediate and additive	125	14	0.11	1	0.008	5	5	1	4.15	5.3	4.3	0.19	4.3	0.29	0.95	3.4	1.2	4.1	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0552	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00267675443681261	1.25266713508414	1.323	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	1	0	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20.6	1e+06	1e+06	1e+06	1e+06	1e+06	53.4	1e+06	NA	NA	NA	4.48	3.75	3.94	4.08	1.38	0.374	24.6	53.6	6.84	7.57	8.73	2.18	9.75	76	45.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.68311356190289	-100	-100	-100	-100	-100	0.822220708265382	-100
C94361065	 94361-06-5	Cyproconazole	Cyproconazole	Sterol synthesis	conazole (triazoles)	Fungicide	737	24	0.033	8	0.011	24	2	0.083	4.38	7.3	5.5	0.97	4.9	0.29	0.5	8.1	2.9	4.7	5.1	0.00435	0	0	0.0285	0	0	0	0	0	0	0	0	0	0	0	0	0.127	0.0195	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00164	0.000663	0	0	0	0	0	0	0	0	0	0	0	0	0	11.0921953708459	-5	3.567	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.0285	0.02415	0	1	0	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.1	29.7	1e+06	1e+06	30.3	48	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.79	0.635	18.5	22.8	57.2	41	0.0503	0.158	32.7	23.9	7.09	34.8	7.51	2.66	15.8	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.3	91.5	99.5	76.3	91.5	-100	-100	-100	-100	-100	-100	-100	-0.735970812033922	-0.818186210344942	-100	-100	-0.61861733473209	-100	-100	-100	-100	-100	-100
C95136	 95-13-6	Indene	Indene		PAH	Chemical reactant (resins)	125	11	0.088	11	0.088	5	1	0.2	4.06	5	4.4	0.51	3	0.29	0.31	7	0.98	4.4	4.4	0.0124	0	0	0	0	0.0416	0.000169	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.058	0	0.0265	0	0	9.02e-05	0	0	0	0	0.00461	0.000169	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.03	0	0.0227	0	0	0	0	0	0	0	13.4179849350819	5.02036438100274	3.089	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.0416	0.0292	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	65.5	68.7	1e+06	1e+06	53.3	40.8	1e+06	32.2	1e+06	1e+06	1e+06	NA	NA	NA	0.619	0.574	18.1	18.1	46.5	46.6	0.62	0.167	61.9	67.5	2.29	38.7	5.51	5.92	8.55	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	4.5756451972576	4.50482944901243	-100	-100	4.68801552798395	5.15021817800613	-100	6.18311355275358	-100	-100	-100
C95147	 95-14-7	1,2,3-Benzotriazole (1H-Benzotriazole)	1,2,3-Benzotriazole		benzotriazole	Anti-corrosion agent/Chemical intermediate	582	8	0.014	8	0.014	19	0	0	4.18	6.8	4.7	0.56	3	0.29	1.1	13	2.6	NA	NA	0	0	0	0	0	0	0	0.624	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.624	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	48.9	0	0.237053782945489	12.9505314779344	1.14	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.624	0.624	0	0	0	0	0	1	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.168	1e+06	1e+06	NA	NA	NA	0.664	0.42	4.22	1.44	1.62	0.18	0.0626	0.285	7.67	5.67	0.583	5.14	116	7.1	10.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	0.39	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	12.9505314779344	-100	-100
C95169	 95-16-9	Benzothiazole	Benzothiazole		benzothiazole	Flavor agent/Antimicrobe/chemical reactant	125	5	0.04	5	0.04	5	1	0.2	4.17	4.6	4.2	0.075	3	0.29	0.4	5.4	0.42	4.2	4.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0762	0	0	0	0	0	0	0	0	0	0	7.45e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.033	0	0	0	0	0	0	0	0	0	0	0.107530116868118	-5	2.045	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	6.63	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.3	1.19	9.93	3.32	4.59	3.63	0.985	0.236	19.6	6.71	1.97	12.2	14.2	9.34	6.03	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C95385	 95-38-5	1H-Imidazole-1-ethanol, 2-(8-heptadecenyl)-4,5-dihydro-	1H-Imidazole-1-ethanol, 2-(8-heptadecenyl)-4,5-dihydro-	CCKAR	alcohol pri ene cycloamine	Additive (Inert pesticide ingredient)	125	22	0.18	4	0.032	5	2	0.4	4.19	6.2	4.6	0.46	4.3	0.29	0.98	6.4	2	4.3	4.4	0.00847	0.0398	0	0	0.0811	0	0	0	0	0	0	0	0	0	0	0.00622	0	0	0	0.0156	0	0	0	0	0	0	0.000222	0.000911	0	0	0.00587	0	0	0	0	0	0	0	0	0	0	0.00607	0	0	1.64e-07	0.0368	0	0	0	0	1.49e-05	0	0	0	0	0	0	0.0220802289977392	2.12179504444669	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.0811	0.07263	0	1	1	0	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.51	1e+06	6.88	37.1	13.1	1e+06	1e+06	50.6	1e+06	1e+06	39.3	1e+06	NA	NA	NA	3.93	11	7.04	35.5	18	34.6	35.9	48.2	14.5	5.3	81.5	1.18	2.85	59	7.4	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	7.41	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	3.96106995519686	-100	3.33407615172864	0.832466577131637	2.37797994411443	-100	-100	0.924984944529923	-100	-100	1.30019269397862	-100
C95487	 95-48-7	2-Methylphenol	o-Cresol		phenol alkyl	Chemical reactant/Solvant	632	5	0.0079	5	0.0079	23	0	0	3.95	5.8	5.4	0.71	3	0.29	-0.39	9.7	1.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18.3895325196732	NA	1.936	0	0	-10000	1	1	-2.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.63	0.703	8.98	2.23	1.45	0.496	1.17	0.793	13.6	8.5	2.23	8.19	14.3	4.53	13.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C95498	 95-49-8	2-Chlorotoluene (o-Chlorotoluene)	2-Chlorotoluene		phenyl halide alkyl	Solvent/Chemical intermediate	632	1	0.0016	1	0.0016	23	0	0	5.83	5.8	5.8	0	3	0.29	NA	9.7	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.60737334481309	NA	3.097	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.836	0.411	1.51	0.631	1.53	0.438	2.85	0.222	13.4	2.55	2.23	2.04	5.64	3.82	6.12	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C95501	 95-50-1	1,2-Dichlorobenzene (o-dichlorobenzene) (Benzene, 1,2-dichloro-)	1,2-Dichlorobenzene		phenyl halide	Chemical intermediate/Solvent	632	3	0.0047	3	0.0047	23	0	0	4.54	6.2	5.9	0.44	3	0.29	-0.62	11	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.125	0	0	0	0	0	0	0	0	0	0	0	0	0	1.95e-06	0	0	0	0	0	0	0	0	0	0	0	0.125	0	0	0	0	0	0	0	0	0	0	18.2	0	0	0	6.06	4.11260622746683	5.79038726259853	2.993	1	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	28.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.49	2.39	6.5	28.5	7.27	19	0.283	20.7	14.3	0.608	1.5	6.83	0.564	6.38	5.98	NA	NA	NA	100	100	100	100	100	100	100	100	7.41	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	5.79038726259853	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C95534	 95-53-4	2-Methylaniline (2-Methylbenzenamine) (o-Toluidine)	2-Methylaniline		aniline	Chemical intermediate	632	4	0.0063	4	0.0063	23	0	0	4.51	6.6	5.2	0.57	3	0.29	0.71	12	2.1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.58648368941848	NA	1.711	1	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.189	0.119	8.57	0.586	4.6	0.688	2.3	0.319	1.75	2.16	1.5	1.07	4.74	4.6	4.27	NA	NA	NA	100	100	100	100	100	100	100	100	234	234	76.7	92	117	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C95545	 95-54-5	1,2-Phenylenediamine (o-Phenylenediamine) (1,2-Benzenediamine)	1,2-Phenylenediamine		aniline	Chemical intermediate	632	58	0.092	2	0.0032	23	4	0.17	3.81	6	4.7	0.34	4.8	0.29	0.46	3.9	2.1	4.7	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.335951700222481	NA	0.31	0	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.422	0.479	1.66	1.74	1.73	0.31	0.296	0.0635	13.7	7.44	6.49	16.4	40.4	0.404	8.11	NA	NA	NA	100	100	100	100	100	100	100	100	239	239	76.7	92	4.67	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C95578	 95-57-8	2-Chlorophenol (o-Chlorophenol)	2-Chlorophenol		phenol halide	Chemical intermediate/Disinfectant	632	3	0.0047	3	0.0047	23	0	0	4.6	6	5.4	0.98	3	0.29	-0.097	10	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.194	0	0	0	0	0	0	0	0	3.37e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.194	0	0	0	0	0	0	0	15.7279377649912	6.5352949223121	2.388	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	25.4	1e+06	1e+06	1e+06	NA	NA	NA	2.76	0.418	1.81	1.4	3.46	0.836	1.78	0.284	13.9	11.3	4.02	45.4	10.7	4.13	7.21	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	91.8	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.5352949223121	-100	-100	-100
C95636	 95-63-6	1,2,4-Trimethylbenzene	1,2,4-Trimethylbenzene		phenyl alkyl	Solvent/Sterilizing agent	632	4	0.0063	4	0.0063	23	0	0	4.35	5.8	5.4	0.35	3	0.29	-0.78	9.6	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.0520208407996	NA	3.314	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.701	0.0978	3.27	0.491	0.686	0.599	0.772	0.0468	16	9.35	1.15	9.21	25.9	2.86	7.88	NA	NA	NA	100	100	100	100	100	100	100	100	208	208	79.7	95.7	104	79.7	95.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C95658	 95-65-8	3,4-Dimethylphenol	3,4-Dimethylphenol		phenol alkyl	Chemical reactant/flavoring aagent	632	11	0.017	11	0.017	23	0	0	3.82	6.1	4.9	0.96	3	0.29	0.18	10	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	20.8230771243347	4.28297217375514	2.228	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	06 NAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	73.8	142	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.16	0.277	17.8	9.92	14.3	9.9	0.285	0.0715	61.6	37	0.964	3.25	14.5	1.48	6.75	NA	NA	NA	100	100	100	100	100	100	100	100	205	205	78.6	94.3	102	78.6	94.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.71073553722157	3.85520881028871	-100	-100	-100	-100	-100
C95749	 95-74-9	3-Chloro-4-methylaniline (3-Chloro-p-toluidine) (Benzenamine, 3-chloro-4-methyl-) (3-Chloro-4-methylbenzenamine)	3-Chloro-4-methylaniline		aniline chloride	Bird control/chemical reagent	125	4	0.032	4	0.032	5	0	0	4.4	6.1	4.8	0.36	3	0.29	0.89	11	1.7	NA	NA	0.00171	0.00428	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.212	0	0	0	0	0	0	0	0.00171	0.00428	0	0	9.71e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0.212	0	0	0	0	0	0	0	0	0	0	0	0	0.951530025644952	8.89449026275943	1.841	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.00428	0.00257	0	1	1	0	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	17.1	1e+06	1e+06	1e+06	1e+06	0.746	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.519	26.1	1.62	18.8	1.12	2.01	50.7	0.399	5.5	7.28	0.402	4.05	7.81	6.25	12.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	6.56946962764637	-100	-100	-100	-100	11.2195108978725	-100	-100	-100	-100	-100	-100	-100	-100
C95761	 95-76-1	3,4-Dichloroaniline (3,4-DCA)	3,4-Dichloroaniline		aniline chloride	Chemical reactant	125	4	0.032	4	0.032	5	0	0	4	5.4	4.6	0.49	3	0.29	0.29	8.3	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0239	0	0	0	0	0	0	0	0	0	0	1.56e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0239	0	0	0	0	0	0	0	0	0	0	0.248609570066385	4.46461880699915	2.626	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	67.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.992	2.56	19.2	2.94	3.17	1.49	0.11	0.297	42.4	11.3	0.239	5.96	11.8	27.2	12.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.46461880699915	-100	-100	-100	-100	-100	-100
C95807	 95-80-7	2,4-Diaminotoluene (2,4-toluene diamine) (1,3-Benzenediamine, 4-methyl-)	2,4-Diaminotoluene		aniline	Chemical intermediate	632	10	0.016	10	0.016	23	1	0.043	4.34	5.6	4.5	0.14	3	0.29	1	8.8	1.2	4.7	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.48e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.6e-06	0	0	0	0	0	0	0	0	1.45914841750663	5.67962792141619	0.516	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	45.2	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.37	0.0139	12.8	0.0679	2.37	0.22	0.452	0.403	12.4	7.37	27.1	5.8	6.04	6.48	10.6	NA	NA	NA	100	100	100	100	100	100	100	100	211	211	75	92	106	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.67962792141619	-100	-100	-100	-100
C95830	 95-83-0	4-Chloro-1,2-diaminobenzene (4-Chloro-o-phenylenediamine)	4-Chloro-1,2-diaminobenzene		aniline chloride	Chemical intermediate/dye additive	633	70	0.11	1	0.0016	23	5	0.22	3.82	6	5.1	0.57	5	0.29	-0.015	3.4	2.2	4.4	5.8	0	0	0	0	0	0	0	0	0.000282	0	0	0	0	0	0	0	0	0	0	0	0.0654	0	0	0	0.0978	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0348	0	0	0	0	0	0	0	0	0	0	0.194223836505126	0.77105472318873	0.669	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.000282	0.000282	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.73	1e+06	1e+06	1e+06	1e+06	41.3	1e+06	NA	NA	NA	10.3	1.51	7.89	1.29	1.35	1.36	0.249	0.0769	25.9	8.78	1.75	5.11	2.21	47.6	23.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	79.2	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	2.73130384626975	-100	-100	-100	-100	-1.18919439989229	-100
C95874	 95-87-4	2,5-Dimethylphenol	2,5-Dimethylphenol		phenol alkyl	Chemical reactant/anti-oxidant	632	5	0.0079	5	0.0079	23	0	0	4.19	5.6	4.8	0.051	3	0.29	0.22	8.9	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0965	0	0	0	0	0	0	0	0	0	0	4.5e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0965	0	0	0	0	0	0	0	0	0	0	19.2199395508391	-5	2.223	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.03	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.41	0.365	11.8	0.191	7.94	2.18	9.63	5.2	21.7	3.88	0.503	3.53	14.7	3.43	3.63	NA	NA	NA	100	100	100	100	100	100	100	100	205	205	78.6	94.3	102	78.6	94.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C95932	 95-93-2	1,2,4,5-Tetramethylbenzene	1,2,4,5-Tetramethylbenzene		phenyl alkyl	Coal tar compound	125	1	0.008	1	0.008	5	0	0	5.48	5.5	5.5	0	3	0.29	NA	8.5	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.9398786631815	NA	3.589	0	0	-10000	1	1	-5.125	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.77	1.56	10.3	0.324	2.56	1.75	0.28	0.13	4.11	4.02	1.94	15.2	0.0703	15	4.65	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C95943	 95-94-3	1,2,4,5-Tetrachlorobenzene	1,2,4,5-Tetrachlorobenzene		phenyl halide	Chemical reactant	632	5	0.0079	5	0.0079	23	0	0	4.03	5.8	4.6	0.4	3	0.29	0.91	9.7	1.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.18	0	0	0	0	0	0	0	0	6.08e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.18	0	0	0	0	0	0	0	4.22023746816819	5.99441753715342	4.777	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	49.7	26.9	1e+06	1e+06	1e+06	NA	NA	NA	2.24	0.0605	4.33	2.83	1.45	1.38	0.201	0.173	11.9	4.81	19.7	43.7	5.23	5.42	3.74	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	77.6	93.2	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.53872429294969	6.45011078135714	-100	-100	-100
C95954	 95-95-4	2,4,5-Trichlorophenol	2,4,5-Trichlorophenol		phenol halide	Fungicide	633	76	0.12	3	0.0047	23	12	0.52	3.94	6.3	4.6	0.24	4.6	0.29	1.6	5.6	2.3	4.3	5	0.00561	0	0	0	0	0.00769	0	0	0	0	0	0	0	0	0	0	0.0286	0	0	0	0.0626	0	0	0	0	0	0	0	0	0	0	1.65e-06	0	0	0	0	0	0	0	0	0	0	0.00101	0	0	0	0.00376	0	0	0	0	0	12.4	0	0	0	4.12	15.6852736460739	0.16432109489114	3.662	1	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	4	3	0.00769	0.00208	0	1	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	37.8	1e+06	1e+06	1e+06	22.5	33.9	1e+06	1e+06	1e+06	56.3	1e+06	NA	NA	NA	1.98	0.0285	21.8	1.59	32	0.628	0.441	1.19	68	49.8	3.26	9.56	16.3	47.9	6.26	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	66.7	38.3	46	6.25	76.2	46	-100	-100	-100	-100	-100	-100	-100	-0.110011188895324	-100	-100	-100	0.535321164004475	0.380190673366648	-100	-100	-100	-0.14821626891124	-100
C950378	 950-37-8	Methidathion	Methidathion	ACHE	thiadiazole thiophosphate	Insecticide	736	28	0.038	28	0.038	24	0	0	4.22	7	5.5	0.98	3	0.29	0.025	14	2.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.44e-07	0	0	0	0	0	0	0	0	0	0	1.53461626538802e-11	-5	2.428	0	0	-10000	1	1	-4	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.7	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.65	0.667	3.11	0.213	0.563	0.361	15.7	0.0435	20.7	17.8	1.18	3	17	5.22	3.15	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C95266403	 95266-40-3	Trinexapac-ethyl (Cimecticarb)	Trinexapac-ethyl		alcohol tert ketone carboxylate	Herbicide/Plant growth regulator	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.36757761989971	NA	0.946	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.1	0.351	1.78	0.456	1.32	1.33	6.6	23.8	10.7	5.43	2.27	5.44	18.6	7.27	2.72	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C957517	 957-51-7	Diphenamid	Diphenamid		phenyl-phenyl [C] amide	Herbicide	125	4	0.032	4	0.032	5	0	0	4.14	5.2	4.7	0.5	3	0.29	-0.11	7.4	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0746	0	0	0	0	0	0	0	0	0	0	3.42e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0746	0	0	0	0	0	0	0	0	0	0	1.96823983809993	4.95108495780503	3.153	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	64.1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.48	0.161	5.03	1.76	5.91	3.43	5.52	0.0927	32.8	8.49	1.19	1.99	22.4	16.5	4.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.6	91.9	100	76.6	91.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.95108495780503	-100	-100	-100	-100	-100	-100
C95737681	 95737-68-1	Pyriproxyfen (Pyridine, 2-(1-methyl-2-(4-phenoxyphenoxy)ethoxy)-)	Pyriproxyfen		phenyl-phenyl [O] alkoxy pyridine	Insecticide	736	24	0.033	4	0.0054	24	8	0.33	4.01	5.9	4.9	0.19	4.7	0.29	0.34	4.2	1.9	4	5.2	0	0	0	0	0	0.0573	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0625	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.018	0	0	0	0	0	0	0	0	0	0	2.53243371857743	-5	5.753	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0573	0.0573	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	11.6	11.4	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.75	0.689	8.84	0.119	3.42	1.14	3.08	1.04	57.7	23.6	1.7	34.2	5.25	24	2.89	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.6	92	100	76.6	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.70905911602412	-100	-100	-100	-100	-100	-100
C959988	 959-98-8	alpha-Endosulfan	Endosulfan I	GABRA1	polychloro-bicycle	Insecticide	125	18	0.14	18	0.14	5	0	0	4.07	5.9	4.9	0.63	3	0.29	0.034	10	1.9	NA	NA	0.0616	0	0	0	0	0.0189	0	0	0	0	0	0	0	0	0	0.000747	0	0.0167	0	0	0.004	0.0129	0	0	0	0	0.0616	0	0	2.3e-05	0	0.0189	0	0	0	0	0	0	0	0	0	0.000747	0	0.0167	0	0	0.004	0.0129	0	0	0	0	20	0	0	0	6.65	10.4560153473975	8.13483122668996	2.479	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	2	0.0616	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	10.3	12.8	5.07	1e+06	1e+06	3.73	3.5	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	9	3.17	19.9	28.2	32.7	37.8	10.6	24.5	62.5	42.2	9.05	27.3	19.3	31.6	32.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	25	76.7	92	-100	-100	-100	-100	-100	-100	7.32208306137429	6.99946971147464	8.37439780075227	-100	-100	8.95610543099851	9.02210012885009	-100	-100	-100	-100	-100
C96093	 96-09-3	Styrene oxide (Oxirane, phenyl-)	Styrene oxide		phenyl epoxide	Chemical reactant/chemical additive	632	2	0.0032	2	0.0032	23	0	0	4.39	4.8	4.6	0.31	3	0.29	0	6.2	0.42	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.9695932881879	NA	1.513	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.842	0.253	7.09	1.55	1.23	1.16	1.28	0.389	7.99	1.11	1	3.14	17.7	5.11	12.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C96184	 96-18-4	1,2,3-Trichloropropane	1,2,3-Trichloropropane		alkane halide	Curing agent/Chemical intermediate	582	7	0.012	7	0.012	19	0	0	4.29	5.9	5.6	0.45	3	0.29	-0.23	9.9	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.12	0	0	0	0	0	0	0	0	1.56e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.12	0	0	0	0	0	0	0	0.00140510812991452	5.70626049364043	2.631	0	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	50.8	38.8	1e+06	1e+06	1e+06	NA	NA	NA	0.604	0.862	0.611	1.05	1.74	1.59	0.503	0.0267	7.5	2.91	15.3	36.1	13.9	1.78	6.04	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	77.2	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.50622349517066	5.9062974921102	-100	-100	-100
C96231	 96-23-1	1,3-Dichloro-2-propanol	1,3-Dichloro-2-propanol		alcohol sec halide	Solvent/chemical intermediate	632	3	0.0047	3	0.0047	23	0	0	4.3	6.5	4.5	0.35	3	0.29	0.68	12	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.39064221733953	NA	0.851	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.05	0.372	6.81	1.1	1.87	0.382	1.51	0.332	2.79	2.97	2.32	7.2	16.1	2.35	9.02	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C96242	 96-24-2	3-Chloro-1,2-propanediol (Glycerol alpha-monochlorohydrin) (1,2-Propanediol, 3-chloro-)	3-Chloro-1,2-propanediol		alcohol-2 halide	Chemosterilant/Solvent	125	1	0.008	1	0.008	5	0	0	5.92	5.9	5.9	0	3	0.29	NA	10	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.76056356632033	NA	-0.066	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.94	0.348	1.66	2.8	3.12	1.37	3.08	0.0728	5.73	4.04	0.351	4.49	18.5	6.49	6.11	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C96297	 96-29-7	2-Butanone oxime (Methyl ethyl ketoxime)	2-Butanone oxime		oxime	Chemical additive/corrosion inhibitor	632	10	0.016	10	0.016	23	0	0	3.88	6.1	5.3	0.92	3	0.29	-0.24	11	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000198866617836269	NA	0.48	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.29	0.651	2.6	0.154	3.61	1.43	0.406	0.527	12.1	8.86	0.662	18	12.2	3.2	3.42	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C96413	 96-41-3	Cyclopentanol	Cyclopentanol		alcohol sec alkane cyclo	Solvent/Chemical reactant	125	1	0.008	1	0.008	5	0	0	4.49	4.5	4.5	0	3	0.29	NA	5.1	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.39905717571187	NA	0.697	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.27	1.96	5.53	0.739	1.41	1.98	0.0511	0.147	6.43	2.74	1.56	21.5	24	2.01	9.41	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C96457	 96-45-7	Ethylene thiourea (ETU)	Ethylene thiourea		thiourea	Rubber accelerator/chemical reactant	736	4	0.0054	4	0.0054	24	1	0.042	4.48	5.8	4.8	0.35	3	0.29	0.81	9.7	1.3	4.5	4.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.92865493310657e-16	NA	0.334	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.45	0.821	2.26	1.78	1.22	0.205	0.997	0.487	4.23	2.83	0.883	7.26	24.7	8.42	5.48	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C96480	 96-48-0	4-Butyrolactone (gamma-Butyrolactone) (2(3H)-Furanone, dihydro-)	4-Butyrolactone		lactone	Chemical intermediate/Nematicide/Solvent	632	4	0.0063	1	0.0016	23	2	0.087	4	6.1	4.8	0.82	4.8	0.29	0.34	4.3	2.1	4.7	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.120828953650194	NA	-0.354	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.22	0.268	0.964	0.84	4.91	2.24	2.05	0.0237	14	0.871	0.925	2.69	20	5.23	6.27	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C96708	 96-70-8	2-tert-Butyl-4-ethylphenol (Phenol, 2-(1,1-dimethylethyl)-4-ethyl-)	2-tert-Butyl-4-ethylphenol		phenol alkyl	Chemical intermediate/Nematicide/Solvent	632	68	0.11	2	0.0032	23	14	0.61	3.71	7	4.5	0.11	4.4	0.29	3	8.6	3.3	3.9	4.6	0.00568	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0252	0	0	0	0	0	0	0.03	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0527	0	0	0	0	0	0	0	22.2775467311721	2.06901854652237	3.288	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.00568	0	0	1	0	1	1	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	13.7	1e+06	1e+06	1e+06	25.6	1e+06	1e+06	11	1e+06	1e+06	1e+06	NA	NA	NA	10	0.77	16.7	7.43	31.9	7.6	2.82	1.7	36.6	6.86	12.4	36.3	5.26	5.41	16.2	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	1.94364675405005	-100	-100	-100	1.4406312718684	-100	-100	2.82277761364865	-100	-100	-100
C96764	 96-76-4	2,4-Di-tert-butylphenol (Phenol, 2,4-bis(1,1-dimethylethyl)-)	2,4-Di-tert-butylphenol		phenol alkyl	Antioxidant	632	103	0.16	0	0	23	20	0.87	3.78	5.6	4.8	0.24	4.8	0.29	-0.23	2.8	1.8	4.3	5.2	0	0	0	0	0	0	0	0	0.00091	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00669	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	22.5621412311513	-0.45999175468283	3.81	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.00091	0.00091	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41	53.5	NA	NA	NA	3.32	0.246	5.37	2.17	12.9	3.57	12.3	0.0462	15.3	5.73	10.2	5.04	5.1	35.1	74.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	6.25	76.4	91.7	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.26245378558059	-0.65752972378507
C96833	 96-83-3	Iopanoic acid	Iopanoic acid		aniline carboxylic acid halide	Medical use	125	14	0.11	14	0.11	5	1	0.2	4.03	5.2	4.3	0.33	3	0.29	0.48	7.7	1.2	4.2	4.2	0.0399	0	0	0	0	0.00479	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0235	0.00121	0	0	0	0	0.0159	0	0	0	0	0.0952	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0235	0.00121	0	0	0	0	0	0	0	20.1	0	4.43457612248105	6.80016644778912	3.548	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	5	0.0399	0	0	1	0	1	1	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	51.3	1e+06	48.7	1e+06	1e+06	1e+06	1e+06	1e+06	5	4.48	10.4	1e+06	9.91	37.4	1e+06	NA	NA	NA	28.2	13.8	42	20.7	6.92	6.71	0.165	0.348	78.2	43.1	26.5	10.9	45	83.1	1.3	NA	NA	NA	100	100	100	100	100	100	100	100	177	59	17.1	20.6	78.3	67.9	20.6	-100	-100	-100	4.93843000506358	-100	5.01564849282275	-100	-100	-100	-100	-100	8.22564021121765	8.70242702688576	7.86099101068906	-100	6.8971711933972	5.96085719444786	-100
C960714	 960-71-4	Borane, triphenyl-	Triphenylborane		triphenyl [B]	Chemical intermediate	125	22	0.18	22	0.18	5	1	0.2	4	5.1	4.4	0.2	3	0.29	0.55	7.3	1.1	4.3	4.3	0.105	0.016	0.0079	0.0175	0	0.0388	0.00251	0.00861	0	0	0.0079	0	0	0	0.0033	0.00334	0.00335	0.0026	0	0	0.00858	0.00636	0	0.0101	0	0	0.0385	0	0.0079	0	0	0.0446	8.52e-05	0.00803	0	0	0.0079	0	0	0	0	0	0	0	0	0	0.00644	0.00217	0	0.00654	0	0	29.7	0	0	26.5	18.7	6.82699593824948	6.06947634091048	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	12	5	0.105	0	1	1	0	1	1	1	0	13 Weak active or BAI other	0	0	1e+06	9.26	1e+06	42.7	54.9	35.6	38.4	36.9	39.2	1e+06	1e+06	4.94	11.1	43.3	25.3	7.64	1e+06	1e+06	NA	53.6	NA	28.9	32.5	127	106	102	87.1	24.7	16.1	77.7	92.6	22.5	130	51.8	18.5	9.13	NA	50	NA	100	100	100	100	100	100	100	100	200	66.7	76.6	91.9	100	76.6	91.9	-100	6.34497392657978	-100	5.21084862936349	4.83773812033228	5.48083460358972	5.36843008889185	5.42758676892233	5.33781794777167	-100	-100	8.33479648301723	6.92275874801124	5.74338481110958	6.54115148314008	7.28339448019656	-100	-100
C96182535	 96182-53-5	Tebupirimfos (Phostebupirim)	Tebupirimfos	ACHE	pyrimidine thiophosphate	Insecticide	736	76	0.1	1	0.0014	24	12	0.5	3.86	5.5	4.6	0.15	4.6	0.29	1	3.2	1.6	4.5	4.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0228	0	0	0	0	0	0	0	0	0	0	3.6e-08	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.43e-07	0	0	0	0	0	0	0	0	0	0	0.000764386830951253	0.129646121967343	3.957	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	39.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.19	1.13	3.74	1.51	2.48	0.586	1.28	2.94	28.2	12.6	2.15	4.64	5.97	11.8	1.95	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.129646121967343	-100	-100	-100	-100	-100	-100
C962583	 962-58-3	Diazoxon (Diazinon oxon)	Diazoxon	ACHE	diazine phosphate	Degradate of Diazinon ( CASRN 333-41-5)	736	16	0.022	0	0	24	4	0.17	4.45	5.2	4.7	0.15	4.6	0.29	1.1	1.8	0.7	4.5	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.102985453164859	NA	1.732	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.993	0.471	4.25	3.53	0.159	0.902	0.536	0.132	5.11	7.77	1.69	13	14.9	7.73	16.5	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	77	92.5	100	77	92.5	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C96489713	 96489-71-3	Pyridaben (3(2H)-Pyridazinone, 4-chloro-2-(1,1-dimethylethyl)-5-(((4-(1,1-dimethylethyl)phenyl)methyl)thio)-)	Pyridaben	Mitochondria	diazine phenyl sulfide halide ketone	Insecticide	736	69	0.094	15	0.02	24	14	0.58	4.03	8.2	5	0.62	5	0.29	1.3	11	4.2	4.7	5.8	0.0095	0	0	0	0	0.113	0	0	0.0288	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.436	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.516	0	8.03	0	28.9	4.02	1.00181927793127	5.69625357456439	5.916	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	6	4	0.113	0.1035	0	0	0	1	1	1	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.6	5.38	0.0167	1e+06	0.0061	15	0.00784	NA	NA	NA	1.59	0.301	1.58	-0.0775	2.83	-1.18	0.804	0.541	78.2	96.3	16	7.63	76.4	37.9	112	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.00385815416592	0.953250062008946	10.6854678947209	-100	11.145204145831	0.589352385791339	11.8081051132001
C97007	 97-00-7	Benzene, 1-chloro-2,4-dinitro-; Dinitrochlorobenzene; 2,4-Dinitrochlorobenzene	1-Chloro-2,4-dinitrobenzene		phenyl nitro di chloro	Chemical reagent/algaecide/drug use	125	19	0.15	1	0.008	5	5	1	4.24	6	5.1	0.28	4.9	0.29	-0.095	4	1.8	4.6	5.5	0	0.0531	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0119	0.00136	0	0	0	0	0.00169	0	0	0	0	0	0.00313	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00174	0.00136	0	0	0	0	0	0	0	0	0	0	0	0.0806939100487671	0.366069295554692	1.14	1	1	-3.192	1	1	-4.523	0	0	-10000	0	0	-10000	4	2	0.0531	0.0531	0	0	1	0	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	9.31	7.54	1e+06	1e+06	1e+06	1e+06	1e+06	32.4	56.8	NA	NA	NA	5.81	1.85	1.52	0.784	1.75	0.465	96.4	49	0.0662	1.59	3.47	6.32	3.79	104	108	NA	NA	NA	100	100	100	100	100	100	30	100	2.47	2.47	76.7	41.1	0.39	76.7	93.2	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.14526060524548	1.4583212615453	-100	-100	-100	-100	-100	-0.15293135146703	-0.98637333310498
C97234	 97-23-4	Dichlorophen (2,2'-Methylene-bis (4-chlorophenol))	Dichlorophen		phenol-phenol [C] halide	Fungicide	125	40	0.32	4	0.032	5	4	0.8	4.21	6.5	5	0.43	4.9	0.29	0.9	5.4	2.3	4.5	5.5	0.0228	0.0723	0	0	0	0.0425	0	0	0	0	0	0	0	0	0	0	0.0353	0	0.00479	0	0.0323	0	0	0	0.0147	0	0.000894	0	0	0	2.39e-06	0.0491	0	0	0	0	0	0	0	0	0	0	0	0	0.00479	0	0.0323	0	0	0	0	0	0	0	0	0	0	19.4054686619237	-5	3.55	2	1	-2.398	0	0	-10000	0	0	-10000	0	0	-10000	9	5	0.0723	0.0495	1	1	1	1	0	0	1	13 Weak active or BAI other	0	0	1e+06	20.8	1e+06	16.2	1e+06	13.5	1e+06	12.2	1e+06	3.78	1e+06	1.36	2.64	1e+06	1e+06	1e+06	37.2	61.9	NA	81	NA	26.1	8.65	91.8	5.67	52.4	6.23	31.8	0.986	28	32.1	3.16	5.9	0.36	102	100	NA	50	NA	100	100	100	100	100	100	30	100	200	200	38.3	20.6	6.25	76.7	93.4	-100	-1.46046157121269	-100	0.045744590578055	-100	0.316425781976739	-100	0.466750744942333	-100	2.20631676249346	-100	-100	3.15628125185726	-100	-100	-100	-0.63517746383672	-1.39117119180381
C97529	 97-52-9	2-Methoxy-4-nitroaniline (Benzenamine, 2-methoxy-4-nitro-)	2-Methoxy-4-nitroaniline		aniline nitro alkoxy	Chemical intermediate/dye use	125	2	0.016	2	0.016	5	0	0	4.79	5.3	5.1	0.41	3	0.29	-4.8e-15	8	0.55	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.96541291542751	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.14	0.75	3.5	1.86	2.56	12.3	0.607	0.774	1.17	4.89	1.23	5.77	3.46	29.9	4.91	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C97530	 97-53-0	Eugenol	Eugenol		phenol alkoxy	Natural product	633	13	0.021	13	0.021	23	0	0	4.05	7.4	4.5	0.36	3	0.29	1.5	15	3.4	NA	NA	0.0261	0	0	0	0	0.0438	0.00411	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00156	0	0.171	0	0	0	0.0261	0	0	0	0	0.0438	0.00411	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00156	0	0.171	0	0	0	0	0	0	0	0	18.5487234045078	-5	2.649	1	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	4	2	0.0438	0.0177	0	0	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40.1	24.9	0.0377	29.6	1e+06	1e+06	1e+06	NA	NA	NA	0.765	1.11	4.08	3.91	5.86	2.03	0.893	0.484	67.1	19.8	26.9	64.1	19.5	4.17	4.76	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.3	91.6	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.04290336967611	-100	16.2044997128324	6.30810818289282	-100	-100	-100
C97541	 97-54-1	Isoeugenol	Isoeugenol		phenol alkoxy	Natural product	632	24	0.038	24	0.038	23	1	0.043	4.17	8.9	4.7	0.47	3	0.29	3.5	20	4.8	4.7	4.7	0.012	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.449	0	0	0.012	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.449	0	0	33.5	0	0	0	11.2	17.5924953625396	7.62160068188673	2.824	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	3	0.012	0	0	1	0	1	1	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	35.3	1e+06	45.4	45.4	47.9	44.9	1e+06	1e+06	38.6	1e+06	1e+06	0.00118	1e+06	1e+06	1e+06	NA	NA	NA	28.1	22.9	77	97.8	35.8	27.4	18.8	22.3	22	4.87	3.11	85.9	15.2	6.09	17.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	92	100	38.3	46	-100	-100	-100	5.49339859601618	-100	5.11982085291514	5.11982085291514	5.04023930337423	5.13626217536976	-100	-100	6.09416708214898	-100	-100	21.3474959104677	-100	-100	-100
C97563	 97-56-3	C.I. Solvent yellow 3	2-Amino-5-azotoluene		aniline-phenyl [NN]	Chemical intermediate/dye use	632	82	0.13	8	0.013	23	17	0.74	3.81	6.1	4.7	0.25	4.7	0.29	0.81	4.8	2.3	3.9	5.3	0.182	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0159	0	0	0.0443	0.000279	0	0.0411	0	0	0	0	0.102	1.13e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0159	0	0	0.0443	0.000279	0	39.6	0	0	0	13.2	1.2340587389584	2.69825185471243	2.92	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	7	4	0.182	0	0	1	0	1	1	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	13.2	1e+06	11	1e+06	11.4	1e+06	1e+06	1e+06	1.5	3.35	1e+06	1.42	1e+06	8.28	1e+06	NA	NA	NA	39	2.49	121	23	48.3	24.7	23.6	4.79	70.5	112	12	116	4.43	71.3	6.17	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	76.7	41.1	25	76.7	92	-100	-100	-100	1.20901993186145	-100	1.47970112326013	-100	1.42667276323942	-100	-100	-100	4.05839194723421	3.18695154763091	-100	5.0723578275613	-100	2.45466784219962	-100
C97596	 97-59-6	Allantoin	Allantoin		hydantoin	Nataural product/drug use/chemical reactant	125	4	0.032	4	0.032	5	0	0	4.28	5.5	5.2	0.42	3	0.29	-0.62	8.7	1.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00101	0	0	0	0	0	0	0	0	6.65e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00101	0	0	0	0	0	0	0	5.14126367158595e-12	5.46586196592276	-2.087	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	52.2	1e+06	1e+06	1e+06	NA	NA	NA	3.55	0.498	6.77	0.918	2.67	5.55	0.513	0.143	13.6	3.29	2.54	54.1	7.65	5.71	5.93	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	17.1	91.2	100	17.1	20.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.46586196592276	-100	-100	-100
C97778	 97-77-8	Disulfiram (Tetraethylthiuram disulfide) (Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetraethyl-)	Disulfiram	ALDH1A1 ALDH2 ALDH1B1 ALDH5	thiocarbamate	Fungicide; primarily pharmaceutical	632	123	0.19	12	0.019	23	17	0.74	3.83	7.3	4.7	0.25	5	0.29	1.3	7.7	3.4	4.3	6.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	-2.42689171882859	4.593	4	2	57.26	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	1	1	0	0	0	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	51.4	68.8	133	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.4	2.69	2.04	0.627	9.19	0.295	31.6	56	28	0.236	3.04	6.45	20.8	3.03	6.8	NA	NA	NA	100	100	100	100	100	100	100	100	200	7.41	38.3	46	6.25	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.92580235670068	-2.35867117329609	-2.99620162648901	-100	-100	-100	-100	-100	-100
C97789	 97-78-9	N-dodecanoyl-N-methylglycine; Glycine, N-methyl-N-(1-oxododecyl)-; N-Lauroylsarcosine	N-Dodecanoyl-N-methylglycine		carboxylic acid amide	Cosmetic agent/Surfactant	125	10	0.08	10	0.08	5	1	0.2	4	5.7	4.8	0.49	3	0.29	0.36	9.2	1.7	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.136	0	0	0	0	0	0	0	0	0	3.69e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0658	0	0	0	0	0	0	0	0	0	0.0306209839746145	-5	3.034	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	17.2	1e+06	1e+06	1e+06	42.9	1e+06	NA	NA	NA	1.09	0.469	3.08	1.12	0.802	0.847	0.194	0.136	5.3	20.8	1.42	6.84	9.56	47.7	1.55	NA	NA	NA	100	100	100	100	100	100	100	100	195	195	74.7	89.6	97.5	74.7	89.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.75716343664129	-100
C97994	 97-99-4	Tetrahydrofurfuryl alcohol (2-Furanmethanol, tetrahydro-)	Tetrahydrofurfuryl alcohol		alcohol pri ether cyclo	Solvent/chemical reactant	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.73121800588304	NA	0.229	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.01	0.21	2.74	1.25	1.29	0.998	0.543	0.358	0.946	2.78	1.84	4.24	11.3	5.43	12.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C97322877	 97322-87-7	Troglitazone	Troglitazone	PPARG	Pharma Class 3.557	Pharmaceutical	632	93	0.15	5	0.0079	23	15	0.65	3.83	7.5	4.7	0.18	4.7	0.29	2.8	9.6	3.6	4.1	5.1	0	0	0	0	0	0.114	0	0	0.00289	0	0	0	0	0	0	0	0	0	0	0	0	0.00904	0	0	0.00205	0	0	0	0	0	0	0.015	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0509	0	0	0	0	0	0	0	0	0	11.909608716998	-5	4.711	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.114	0.114	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.84	0.256	1e+06	1e+06	1e+06	27.8	51.7	NA	NA	NA	1.26	0.327	3.06	1.47	6.4	1.12	0.235	2.6	19.8	22.9	1.61	2.98	13.7	59.2	58	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	38.3	46	25	38.3	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.725238969970553	-0.19586166311376
C97886458	 97886-45-8	Dithiopyr	Dithiopyr	Microtuble	pyridine thio ketone fluoride	Herbicide	736	51	0.069	8	0.011	24	13	0.54	3.82	6.7	4.8	0.28	4.7	0.29	1.1	7.1	2.9	3.7	4.8	0.0601	0	0	0	0	0.0336	0	0	0	0	0	0	0	0	0.0144	0	0.0183	0	0	0	0.00582	0	0	0	0	0	0.00424	0	0	0	0	0.00347	0	0	0	0	0	0	0	0	0.00633	0	0.0183	0	0	0	0.0754	0	0	0	0	0	0	0	0	0	0	0.504326991280685	1.46142816484096	4.305	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	2	0.0601	0	0	1	0	1	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	29.3	1e+06	13.1	1e+06	1e+06	1e+06	8.32	4.38	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	17.6	5.77	84.3	11.1	35.1	12.8	6.87	2.96	87.7	34.1	3.8	12.4	14.2	24.7	2.95	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.3	91.5	24.9	76.3	91.5	-100	-100	-100	-100	-100	0.122056579464734	-100	1.31715206484056	-100	-100	-100	1.2136049661921	3.19289904886646	-100	-100	-100	-100	-100
C98000	 98-00-0	Furfuryl alcohol (2-Furanmethanol)	Furfuryl alcohol		furan alcohol pri	Solvent/Chemical intermediate	125	4	0.032	4	0.032	5	1	0.2	4.24	4.5	4.3	0.083	3	0.29	0.35	5	0.23	4.2	4.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.121	0	0	0	0	0	0	0	0	1.48e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.009	0	0	0	0	0	0	0	10.5940392937124	5.7162053564774	1.001	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	44.1	1e+06	1e+06	1e+06	NA	NA	NA	8.7	1.82	0.585	0.354	2.92	3.58	0.0248	0.122	10.4	4.96	2.36	40.4	7.23	6.71	7.45	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	94.3	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.7162053564774	-100	-100	-100
C98011	 98-01-1	Furfural (2-furaldehyde) (2-Furancarboxaldehyde)	Furfural		furan aldehyde	Solvent/Flavor agent/Chemical intermediate	632	4	0.0063	4	0.0063	23	0	0	4.3	5.9	5.2	0.54	3	0.29	-0.31	9.8	1.6	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.0089019300833	NA	0.039	1	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.92	0.901	4.6	3.31	1.85	1.17	2.04	0.198	11.5	4.61	2.25	5.66	7.14	4.31	5.97	NA	NA	NA	100	100	100	100	100	100	100	100	74.3	223	38.3	46	112	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C98066	 98-06-6	tert-Butylbenzene	tert-Butylbenzene		phenyl alkyl	Chemical reactant/Solvent	632	3	0.0047	3	0.0047	23	0	0	4.86	5.8	5.4	0.71	3	0.29	-0.023	9.7	0.97	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.7460627810672	NA	3.357	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.0357	0.66	4.86	0.471	0.714	0.337	1.59	0.271	4.4	6.39	1.22	7.38	12.2	6.08	8.65	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C98077	 98-07-7	Benzotrichloride (Benzene, (trichloromethyl)-)	Benzotrichloride		phenyl chloro	Chemical intermediate	632	7	0.011	7	0.011	23	0	0	4.13	7.5	4.2	0.078	3	0.29	1.7	15	3.3	NA	NA	0.00919	0	0	0	0	0.0335	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0458	0.228	0	0	0	0.00919	0	0	0	0	0.0335	1.32e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0458	0.228	0	0	0	0	0	0	0	0	7.51570371252334	8.79591089421648	3.351	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0335	0.02431	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	42.3	50.5	0.0344	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.09	0.192	1.22	0.907	1.55	1.06	0.979	0.18	52.6	51.4	22.7	3.94	23.9	4.55	15.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	0.0549	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.98883198036289	5.05840306856676	16.3404976337198	-100	-100	-100	-100
C98511	 98-51-1	4-tert-Butyltoluene (Benzene, 1-(1,1-dimethylethyl)-4-methyl-)	4-tert-Butyltoluene		phenyl alkyl	Solvent/Chemical intermediate	125	2	0.016	2	0.016	5	0	0	4.96	6.3	5.6	1	3	0.29	2e-15	11	1.4	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14.8750425341885	NA	3.508	0	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.16	0.958	2.28	0.914	4.9	2.16	2.46	0.264	10.3	5.06	2.08	2.47	10	8.42	3.76	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C98522	 98-52-2	4-tert-Butylcyclohexanol (Cyclohexanol, 4-(1,1-dimethylethyl)-)	4-tert-Butylcyclohexanol		alcohol sec alkane cyclo	Fragrance agent	125	2	0.016	2	0.016	5	0	0	4.47	6.4	5.4	1.4	3	0.29	1.4e-15	12	1.9	NA	NA	0.00715	0	0	0	0	0	0	0.0922	0	0	0	0	0	0	0	0	0	0	0	0	0.0762	0	0	0	0	0	0.00715	0	0	0	0	0	0	0.0922	0	0	0	0	0	0	0	0	0	0	0	0	0.0762	0	0	0	0	0	0	0	0	12.9	0	13.4635977574532	8.85332650055879	2.66	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.0922	0.08505	0	0	0	1	0	1	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.4	1e+06	1e+06	1e+06	0.404	1e+06	1e+06	NA	NA	NA	2.42	0.777	11.2	2.15	3.59	2.17	0.204	0.418	34.5	17	1.14	3.42	30.5	12.5	6.09	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.05881693008948	-100	-100	-100	11.6478360710281	-100	-100
C98533	 98-53-3	4-tert-Butylcyclohexanone (Cyclohexanone, 4-(1,1-dimethylethyl)-)	4-tert-Butylcyclohexanone		ketone cycloalkyl	Fragrance agent	125	1	0.008	1	0.008	5	0	0	4.59	4.6	4.6	0	3	0.29	NA	5.4	0	NA	NA	0	0	0.0403	0	0	0	0	0	0	0.0403	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0403	0	0	0	0	0	0	0.0403	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.32083489345408	4.81796776683654	2.133	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0403	0.0403	1	0	0	0	0	0	0	05 NAI single hit	0	0	25.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	72.7	NA	NA	1.83	0.11	2.29	1.06	1.65	0.358	0.544	0.214	17.3	7.47	0.942	3.14	7.02	3.51	4.49	50	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	4.81796776683654	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C98544	 98-54-4	4-tert-Butylphenol (Phenol, 4-(1,1-dimethylethyl)-) (p-tert-Butylphenol)	4-tert-Butylphenol		phenol alkyl	Plasticizer/chemical intermediate	632	29	0.046	29	0.046	23	0	0	3.83	5.8	4.6	0.58	3	0.29	0.56	9.7	2	NA	NA	0.206	0.0481	0	0.000308	0	0.0373	0	0	0	0	0	0	0	0	0	0	0.00059	0.00118	0	0	0.0374	0	0	0	0	0	0.206	0.0481	0	0.000308	0	0.0373	0	0	0	0	0	0	0	0	0	4.15e-05	0.00059	0.00118	0	0	0.0374	0	0	0	0	0	32.2	0	0	0	10.7	22.9062313237731	6.56723749773751	3.309	7	7	-2	1	1	-3	0	0	-10000	0	0	-10000	11	4	0.206	0	0	1	1	1	1	0	0	23 ER Agonist	0	0	1e+06	1e+06	1e+06	40.4	40	26.4	24	23.8	18.6	10.6	11.1	2.37	3.65	45.4	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	102	59.8	143	124	108	111	44.9	71.5	77.3	54.1	16.5	15.2	48.1	4.97	3.22	NA	NA	NA	100	100	100	100	100	100	100	100	200	22.2	78.2	46	25	38.3	46	-100	-100	-100	5.29305165441693	5.30782427624787	5.92471356456831	6.06621451199063	6.07863831875582	6.44463678427182	7.27945899759328	7.21103046928737	8.27144239102807	8.68952828159035	5.67307322536212	-100	-100	-100	-100
C98566	 98-56-6	1-chloro-4-(trifluoromethyl)benzene (p-Chloro-a,a,a-trifluorotoluene) (p-Chlorobenzotrifluoride)	1-Chloro-4-(trifluoromethyl)benzene		phenyl halide fluoro	Chemical intermediate/solvent	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.81378894239365	NA	2.811	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.958	1.98	4.69	1.62	3.48	1.32	1.27	0.549	14.7	0.937	1.75	31.6	16.9	2.65	9.78	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C98862	 98-86-2	ethanone, 1-phenyl-	Acetophenone		phenyl ketone	Textile coatings/flavor and fragrance agent/catalyst	632	3	0.0047	3	0.0047	23	0	0	4.55	4.8	4.7	0.16	3	0.29	0.31	6.3	0.3	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.6894280509658	NA	1.579	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.13	0.00991	0.561	0.235	0.6	0.487	0.154	0.397	6.12	7.96	2.03	12.2	11.6	1.96	8.59	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C98873	 98-87-3	Benzal chloride (alpha,alpha-Dichlorotoluene)	Benzal chloride		phenyl chloro	dye component/chemical reactant	632	0	0	0	0	23	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.27694683977284	NA	3.23	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.27	1.28	1.23	0.762	0.505	1.69	1.58	0.0494	13.1	1.17	0.958	9.99	18.5	1.74	11.9	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C98920	 98-92-0	Niacinamide (Nicotinamide) (3-Pyridinecarboxamide) (Nam)	Niacinamide		pyridine amide	Vitamin	125	2	0.016	2	0.016	5	0	0	4.29	4.4	4.3	0.052	3	0.29	0	4.6	0.07	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0727802423219683	NA	-0.316	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.15	4.04	2.36	6.65	1.66	2.87	0.197	0.25	3.86	3.66	3.74	3.53	5.57	0.915	8.82	NA	NA	NA	100	100	100	100	100	100	100	100	210	210	38.3	46	105	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C98953	 98-95-3	Nitrobenzene	Nitrobenzene		phenyl nitro	Chemical reactant	632	5	0.0079	5	0.0079	23	0	0	4.21	4.6	4.3	0.13	3	0.29	0.42	5.4	0.38	NA	NA	0	0	0	0	0	0.149	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0396	0	0	0	0	0	0	0	0	0	0.149	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0396	0	0	0	0	0	0	0	0	0	0.14448947173968	5.60007490029063	1.849	1	0	-10000	1	1	-3.523	0	0	-10000	0	0	-10000	3	2	0.149	0.149	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	24.3	38.4	51.3	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.71	0.959	3.92	1.82	1.19	1.44	0.495	0.0923	37	50.1	15.4	10.1	9.84	4.18	10	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	78.8	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.14882244095681	5.15971988240451	5.49168237751056	-100	-100	-100	-100
C98319267	 98319-26-7	Finasteride	Finasteride	SRD5A2	steroid T	Pharmaceutical	125	10	0.08	10	0.08	5	1	0.2	4.02	6	4.9	0.64	3	0.29	0.17	10	2	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.15151054216981	NA	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.61	1.76	1.82	0.208	1.93	2.85	0.337	0.171	9.51	3	2.35	5.33	7.16	4.48	5.63	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	17.1	20.6	100	17.1	20.6	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C98730042	 98730-04-2	Benoxacor (2H-1,4-Benzoxazine, 4-(dichloroacetyl)-3,4-dihydro-3-methyl-)	Benoxacor		benoxacor-like	Herbicide	125	19	0.15	19	0.15	5	1	0.2	4	7.3	4.8	0.48	3	0.29	1.4	15	3.3	4.6	4.6	0.0203	0	0.244	0	0	0	0	0	0	0	0.0719	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0019	0	0.242	0	0	0	0	0	0	0	0.0719	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	60.5	0	20.2	0.437028152571404	9.95836181694499	2.782	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	3	0.244	0.2237	1	0	0	1	1	0	0	13 Weak active or BAI other	0	0	0.48	0.0525	2.03	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	2.54	1e+06	17.2	1e+06	1e+06	1e+06	1e+06	93.4	99.4	86.2	1.74	3.4	3.26	4.02	4.44	3.78	0.119	0.274	29.1	0.817	16.3	12.6	2.93	20.4	29.5	50	50	50	100	100	100	100	100	100	100	100	200	200	76.5	91.9	1.56	76.6	91.9	10.7390120668839	14.0244718935981	8.59815922621616	-100	-100	-100	-100	-100	-100	-100	-100	9.31610069356656	-100	7.11406520446024	-100	-100	-100	-100
C98886443	 98886-44-3	Fosthiazate (S-sec-Butyl O-ethyl (2-oxo-3-thiazolidinyl)phosphonothioate)	Fosthiazate	ACHE	thiophosphate alkyl	Insecticide	736	10	0.014	10	0.014	24	0	0	4.49	5.6	5.2	0.37	3	0.29	-0.25	9	1.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.103	0	0	0	0	0	0	0	0	0	7.28e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.103	0	0	0	0	0	0	0	0	0	2.94012354796184e-11	6.13496881404513	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.386	0.432	6.68	1.61	3.05	0.7	1.05	0.188	16.2	44.6	3.26	3.93	13.1	6.85	5.44	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.13496881404513	-100	-100	-100	-100	-100
C98967409	 98967-40-9	Flumetsulam	Flumetsulam	ALS	sulfonanilide triazolopyrimidine	Herbicide	736	4	0.0054	4	0.0054	24	1	0.042	4.84	5.1	4.9	0.056	3	0.29	0.79	7	0.21	5.4	5.4	0	0	0.0946	0	0	0	0	0	0	0	0	0.0946	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0946	0	0	0	0	0	0	0	0	0.0946	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00423743735914496	6.40718388443078	2.414	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.0946	0.0946	1	0	0	0	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	8.88	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	79.5	0.032	1.07	1.7	1.04	4.87	0.632	1.51	0.398	0.214	8.7	1.54	4.14	15.1	4.52	11.7	NA	NA	50	100	100	100	100	100	100	100	100	49	49	76.7	92	100	76.7	92	-100	-100	6.40718388443078	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C99070	 99-07-0	3-Dimethylaminophenol	3-Dimethylaminophenol		phenol amine	Chemical intermediate	125	8	0.064	8	0.064	5	0	0	4.03	5.1	4.9	0.32	3	0.29	-0.64	7.2	1.1	NA	NA	0	0	0	0	0	0.0431	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0271	0.00215	0	0	0	0	0	0	0	0	0	0.0431	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0271	0.00215	0	0	0	0	0	0	0	0	0	4.68182168246181	-5	1.772	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.0431	0.0431	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	29.6	22.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.05	1.15	1.22	0.934	2.05	1.2	25	18.1	48.3	18.9	5.89	19.4	10.7	0.664	1.75	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.16749735693477	-100	-100	-100	-100	-100	-100
C99081	 99-08-1	3-Nitrotoluene (m-Nitrotoluene) (1-Methyl-3-nitrobenzene)	3-Nitrotoluene		phenyl nitro	Commercially insignificant	632	3	0.0047	3	0.0047	23	0	0	4.45	4.9	4.6	0.19	3	0.29	0.51	6.6	0.49	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.158	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.158	0	0	0	0	0	0	0	0.952150979084441	6.48925600088868	2.06	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	26.2	1e+06	1e+06	1e+06	NA	NA	NA	3.82	0.542	4.85	0.606	2.77	0.767	2.75	0.533	9.01	6.84	1.64	68.6	16.8	3.91	6.28	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92.2	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	6.48925600088868	-100	-100	-100
C99309	 99-30-9	Dichloran (2,6-Dichloro-4-nitroaniline) (Benzenamine, 2,6-dichloro-4-nitro-) (DCNA) (Dichloran)	Dicloran		aniline nitro chloro	Fungicide	737	36	0.049	5	0.0068	24	4	0.17	4.16	7.3	4.6	0.41	4.7	0.29	1.8	9	3.2	4.6	4.8	0	0	0	0	0	0.00141	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0782	0	0	0	0	0	0	0	0	0	4.31e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00777	0	0	0	0	0	0	0	0	0	0.0858981686907501	-5	1.521	0	0	-10000	1	1	-4	0	0	-10000	0	0	-10000	2	1	0.00141	0.00141	0	0	0	1	0	0	0	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	36.1	15.3	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.81	0.333	3.33	1.18	3.14	0.546	0.19	0.563	62.8	24.4	3.91	8.89	9.94	2.93	38	NA	NA	NA	100	100	100	100	100	100	100	100	100	100	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.0545183607041799	-100	-100	-100	-100	-100	-100
C99514	 99-51-4	1,2-Dimethyl-4-nitrobenzene	4-Nitro-o-xylene		phenyl nitro	Chemical reactant	632	4	0.0063	4	0.0063	23	0	0	4.29	5.5	4.6	0.38	3	0.29	0.64	8.5	1.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00293	0	0	0	0	0	0	0	0	0	0	4.69e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00293	0	0	0	0	0	0	0	0	0	0	1.57100435793829	-5	2.05	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	27.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.824	0.0139	10.8	1.19	0.00304	1.6	0.997	0.422	19.6	7.4	0.861	15.9	-1.09	4.66	2.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C99547	 99-54-7	3,4-Dichloronitrobenzene (Benzene, 1,2-dichloro-4-nitro-)	3,4-Dichloronitrobenzene		phenyl nitro chloro	Chemical reactant	632	4	0.0063	4	0.0063	23	0	0	4.39	5.1	4.8	0.33	3	0.29	-0.22	7.1	0.69	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0962410132981018	NA	2.888	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.585	0.516	3.45	1.01	0.45	1.23	0.186	0.353	9.17	4.96	2.96	5.28	18.8	9.13	7.95	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C99558	 99-55-8	2-Methyl-5-nitroaniline (5-Nitro-o-toluidine) (2-Methyl-5-nitro-phenylamine)	2-Methyl-5-nitroaniline		aniline nitro	Chemical intermediate (dyes)	633	13	0.021	13	0.021	23	0	0	4.14	6.3	5.1	0.3	3	0.29	0.3	11	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.279	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.279	0	0	0	0	0	0	0	0	0	0	0.782092536816289	12.418275636539	0.72	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.495	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.458	0.17	5.9	1.07	1.92	1.73	0.0941	0.0453	20.7	5.82	2.34	3.28	10.4	7.01	9.35	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	12.418275636539	-100	-100	-100	-100	-100	-100
C99592	 99-59-2	2-Methoxy-5-nitroaniline (5-Nitro-o-anisidine)	2-Methoxy-5-nitroaniline		aniline nitro alkoxy	Chemical intermediate (dyes)/Dyes	632	6	0.0095	6	0.0095	23	0	0	4.34	6.1	5	0.42	3	0.29	0.62	10	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.01350969913903	NA	0.759	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.68	0.341	1.71	0.282	1.52	1.25	0.641	0.28	6.86	3.42	1.95	2.99	25.6	4.67	9.68	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C99627	 99-62-7	1,3-Diisopropylbenzene (m-Diisopropylbenzene) (Benzene, 1,3-bis(1-methylethyl)-)	1,3-Diisopropylbenzene		phenyl alkyl	Chemical intermediate/Solvent	632	3	0.0047	3	0.0047	23	0	0	4.1	5.8	5	1.3	3	0.29	-0.02	9.7	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12.2717798203961	NA	4.866	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.236	0.12	4.43	0.166	3.26	2.45	0.997	0.34	4.39	9.62	0.788	21.1	2.36	4.83	7	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C99638	 99-63-8	1,3-Benzenedicarbonyl dichloride	1,3-Benzenedicarbonyl dichloride		phenyl aldehyde halide	chemical additive (polymers and fibers)	125	0	0	0	0	5	0	0	NA	NA	NA	NA	3	0.29	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.86822560702193	NA	1.089	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.08	0.836	2.05	2.15	1.31	2.19	0.271	0.155	16.7	3.08	3.56	4.08	12.9	7.15	6.43	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C99650	 99-65-0	1,3-Dinitrobenzene	1,3-Dinitrobenzene		phenyl nitro di	Chemical intermediate	632	8	0.013	8	0.013	23	0	0	4.03	5.9	5.5	0.5	3	0.29	-1	9.8	1.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0981773955503813	NA	1.103	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	11.7	2.52	6.25	2.62	1.79	2.63	1.62	0.308	3.42	1.36	3.27	6.71	22.4	4.43	22.1	NA	NA	NA	100	100	100	100	100	100	100	100	69	207	38.3	46	104	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C99661	 99-66-1	Valproic Acid (VPA)	Valproic acid	GABRAx [ GABRA1 ]	carboxylic acid	Pharmaceutical	632	9	0.014	9	0.014	23	1	0.043	3.7	6.3	5.8	0.61	3	0.29	-0.75	11	2.6	6.2	6.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.47269215803321	NA	2.743	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.759	0.0822	2.6	0.272	0.653	0.336	1.3	15.9	10.4	2.29	2.61	6.81	27.5	4.97	17	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C99718	 99-71-8	4-(Butan-2-yl)phenol (Phenol, 4-(1-methylpropyl)-) (4-sec-Butylphenol)	4-(Butan-2-yl)phenol		phenol alkyl	Chemical intermediate	633	23	0.036	23	0.036	23	0	0	4.02	5.8	4.6	0.4	3	0.29	0.59	9.7	1.8	NA	NA	0.233	0	0	0	0	0.0997	0	0.000393	0	0	0	0	0	0	0	0	0.00115	0.000211	0.000639	0	0.00563	0.00276	0	0	0	0	0.233	0	0	0	0	0.0997	0	0.000393	0	0	0	0	0	0	8.39e-05	0	0.00115	0.000211	0.000639	0	0.00563	0.00276	0	0	0	0	30.4	0	0	43.5	24.6	23.0742549651132	6.54788426588243	3.007	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	11	4	0.233	0	0	1	1	1	0	1	0	23 ER Agonist	0	0	1e+06	1e+06	1e+06	37.3	48.2	32	33.9	15.3	28.4	10.3	18.7	3.82	3.27	1e+06	1e+06	9.68	1e+06	1e+06	NA	NA	NA	91.1	65.7	153	138	102	118	39.5	42.6	78.2	67.5	3.24	22.1	118	2.88	17.1	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	25	76.7	92	-100	-100	-100	5.41157975407993	5.03096995227683	5.63911128029053	5.55347878066931	6.73459923686606	5.81629780235419	7.32208306137429	6.43667624914232	8.17211738449972	8.97777933774764	-100	-100	6.93203408540595	-100	-100
C99763	 99-76-3	Methyl paraben (Benzoic acid, 4-hydroxy-, methyl ester)	Methylparaben		paraben	Microbicide	632	9	0.014	9	0.014	23	0	0	4.07	6.1	4.5	0.56	3	0.29	0.94	11	2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000966	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000966	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	16.6526987071496	5.24302896810571	1.609	2	2	-3.398	1	1	-4.125	0	0	-10000	0	0	-10000	3	2	0	0	0	1	0	1	0	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	35.1	1e+06	40.3	1e+06	1e+06	1e+06	1e+06	69.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	6.18	0.758	41.5	19.5	26.8	15.5	1.38	0.256	6.72	44	3.08	15.5	21.5	2.39	5.27	NA	NA	NA	100	100	100	100	100	100	100	100	0.823	200	38.3	46	100	38.3	46	-100	-100	-100	-100	-100	5.50183405191804	-100	5.29673105219772	-100	-100	-100	-100	4.93052180020137	-100	-100	-100	-100	-100
C99854	 99-85-4	gamma-Terpinene	gamma-Terpinene		alkene cyclo	flavor and fragrance agent	125	1	0.008	1	0.008	5	0	0	5.73	5.7	5.7	0	3	0.29	NA	9.3	0	NA	NA	0	0	0	0	0	0	0	0.189	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.189	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.5	0	5.60851424359016	9.38892336468878	4.051	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.189	0.189	0	0	0	0	0	1	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.85	1e+06	1e+06	NA	NA	NA	4.23	1.62	1.31	1.83	8.06	2.9	2.98	0.189	11.4	6.25	1.7	2.82	30.4	4.2	7.38	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	9.38892336468878	-100	-100
C99865	 99-86-5	1-Methyl-4-(propan-2-yl)cyclohexa-1,3-diene	alpha-Terpinene		alkene cyclo	flavor and fragrance agent/natural product	125	8	0.064	8	0.064	5	1	0.2	3.84	5	4.7	0.16	3	0.29	-1.7	6.8	1.2	3.8	3.8	0.0426	0.107	0	0	0.031	0	0	0	0	0	0	0	0	0.000974	0	0.0142	0	0.014	0.00475	0	0	0	0	0	0	0	0.029	0.0729	0	0	0.0416	0	0	0	0	0	0	0	0	0.000974	0	0.0142	0	0.014	0.00475	0	0	0	0	0	0	0	35.2	0	0	0	11.7	8.58148117486222	6.57646609933331	4.019	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	5	2	0.107	0.0644	0	1	1	0	0	0	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	1e+06	23.5	1e+06	14.5	1e+06	10.8	19.9	19.5	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2	29.5	19.1	69.5	18.6	74.1	41	89	15.6	9.98	2.5	20.2	17.9	2.04	19.5	NA	NA	NA	100	100	100	100	100	100	100	100	66.7	200	76.7	92	100	76.7	92	-100	-100	-100	-100	6.09747116635934	-100	6.81433040745725	-100	7.25170797943348	6.34433750465841	6.37448343875807	-100	-100	-100	-100	-100	-100	-100
C99876	 99-87-6	Benzene, 1-methyl-4-(1-methylethyl)-; 1-isopropyl-4-methylbenzene	p-Cymene		phenyl alkyl	Essential oils/Chemical intermediate	632	2	0.0032	2	0.0032	23	0	0	5.83	5.9	5.9	0.078	3	0.29	0	10	0.11	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.2855754719867	NA	3.656	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.09	0.401	14	0.18	1.72	1.32	0.521	0.208	1.04	3.23	1.23	7.98	3.31	4.97	11.5	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C99898	 99-89-8	4-Isopropylphenol ;(p-Isopropylphenol)	4-Isopropylphenol		phenol alkyl	flavor and fragrance agent	125	10	0.08	10	0.08	5	1	0.2	4.07	4.7	4.4	0.15	3	0.29	-0.25	5.8	0.61	4.2	4.2	0.0483	0	0	0	0	0.0145	0	0.00602	0	0	0	0	0	0	0.0816	0	0	0.000402	0	0	0.0274	0	0	0	0	0	0.00829	0	0	0	0	0.0272	0	0.00602	0	0	0	0	0	0	0.0219	0	0	0.000402	0	0	0.0274	0	0	0	0	0	17.7	0	0	13	10.2	22.1347490987775	-5	2.852	1	1	-3.41	0	0	-10000	0	0	-10000	0	0	-10000	8	3	0.0483	0	0	1	0	1	0	1	0	13 Weak active or BAI other	0	0	1e+06	1e+06	1e+06	35.2	1e+06	40.5	46.4	43.7	41.1	1e+06	1e+06	22.3	27.7	1e+06	1e+06	20.7	1e+06	1e+06	NA	NA	NA	31.1	8.01	95.6	65.4	76.3	30.1	1.04	0.143	57.4	26.1	2.55	14.2	44.2	2.15	5.47	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	5.49761033286821	-100	5.28938135280803	5.08747455721704	5.17648051492963	5.26754807337402	-100	-100	6.33650113562693	-100	-100	-100	5.80360394409401	-100	-100
C99934	 99-93-4	4'-Hydroxyacetophenone (Ethanone, 1-(4-hydroxyphenyl)-)	4-Hydroxyacetophenone		phenol ketone	Flavoring agent	125	4	0.032	4	0.032	5	1	0.2	4.16	4.7	4.4	0.21	3	0.29	0.26	5.7	0.51	4.3	4.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.184	0	0	0	0	0	0	0	0	0	0	3.43e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0728	0	0	0	0	0	0	0	0	0	0	21.2642494242518	-5	NA	0	0	-10000	1	1	-3.824	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.96	46.1	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.87	2.29	2.19	2.65	0.707	2.01	0.0965	0.0753	21.6	22.2	5.21	11.3	7.77	3	3.72	NA	NA	NA	100	100	100	100	100	100	100	100	200	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C99967	 99-96-7	4-Hydroxybenzoic acid (p-Hydroxybenzoic acid) (4-Carboxyphenol)	4-Hydroxybenzoic acid		phenol carboxylic acid	Chemical intermediate/Food preservative	125	2	0.016	2	0.016	5	0	0	4.32	4.3	4.3	0.0054	3	0.29	0	4.5	0.0073	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00143	0	0	0	0	0	0	0	0	0	1.46e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00143	0	0	0	0	0	0	0	0	0	19.057058942722	5.55305315324638	0.578	1	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	41.2	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.644	1.37	0.959	0.847	4.64	1.58	0.808	0.4	7.99	59.3	3.67	19.6	17.6	3.34	6.71	NA	NA	NA	100	100	100	100	100	100	100	100	22.2	66.7	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.55305315324638	-100	-100	-100	-100	-100
C99978	 99-97-8	N,N,4-Trimethylaniline (N,N-Dimethyl-p-toluidine)	N,N,4-Trimethylaniline		aniline alkylate alkyl	Accelerator (polymers)	632	9	0.014	9	0.014	23	0	0	4.22	6.1	4.7	0.47	3	0.29	0.97	11	1.9	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0281	0	0	0.00239	0	0	0	0	0	0	0	3.78e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0281	0	0	0.00239	0	0	0	0	0	0	0	0.39831222442558	5.35260295666268	2.436	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	1	0	0	12 BAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	49.3	1e+06	1e+06	51.2	1e+06	1e+06	1e+06	NA	NA	NA	3.44	1.59	1.29	2.25	2.08	2.41	1.47	0.215	30.4	16.6	1.21	42.9	8.22	2.19	6.47	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.21062668368661	-100	-100	5.49457922963874	-100	-100	-100
C99990	 99-99-0	4-Nitrotoluene (Benzene, 1-methyl-4-nitro-)	4-Nitrotoluene		phenyl nitro	Chemical reactant	632	4	0.0063	4	0.0063	23	0	0	4.36	5.4	4.7	0.39	3	0.29	0.51	8.2	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.48855483559225	NA	2.057	1	0	-10000	1	1	-4.523	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.86	0.415	4.84	0.785	1.79	1.96	1.2	0.433	16.8	9.78	2.14	7.75	1.64	2.74	7.78	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C99607702	 99607-70-2	Cloquintocet-mexyl (Acetic acid, {(5-chloro-8-quinolinyl)oxy}-, 1-methylhexyl ester)	Cloquintocet-mexyl	ALS	pyridine carboxylate halide	Herbicide	137	12	0.088	12	0.088	5	1	0.2	4.17	6.1	4.5	0.34	3	0.29	1.3	10	1.9	4.2	4.2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.51517696238024	NA	5.095	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.863	1.54	4.88	3.62	2.34	2.95	6.02	4.62	6.8	2.65	1.35	3.16	5.7	29	12.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
C999973	 999-97-3	Hexamethyldisilazane (Silanamine, 1,1,1-trimethyl-N-(trimethylsilyl)-) (bis(trimethylsilyl)amine)	Hexamethyldisilazane		silazane	Chemical reactant	125	2	0.016	2	0.016	5	0	0	4.32	4.9	4.6	0.41	3	0.29	0	6.4	0.55	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.21	0	0	0	0	0	0	0	0	8.06e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.21	0	0	0	0	0	0	0	4.49073318448819e-11	6.52894783628081	2.813	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0	0	0	0	0	0	1	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	48.2	13.5	1e+06	1e+06	1e+06	NA	NA	NA	0.427	0.708	0.228	0.624	2.61	4.13	0.304	0.284	6.45	3.79	27.5	53.2	9.66	6.35	7.63	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.1	91.4	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	5.58422232472381	7.4736733478378	-100	-100	-100
CNOCAS47248	 NOCAS_47248	PD-168787	CI-1018	PDE3 PDE4	Pharma Class 4.334	Pharmaceutical	632	43	0.068	0	0	23	3	0.13	3.95	6	4.8	0.42	5.4	0.29	0.11	2	2	4.7	5.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0.216814512822385	NA	3.658	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.8	0.559	15.4	0.207	0.889	0.675	2.82	0.279	16.6	16.1	0.923	5.74	2.47	2.83	27.4	NA	NA	NA	100	100	100	100	100	100	100	100	66	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
CNOCAS47255	 NOCAS_47255	CP-465394	CP-465394	IL1B	Pharma Class 4.289	Pharmaceutical	632	10	0.016	10	0.016	23	0	0	4.48	6	5	0.64	3	0.29	0.23	10	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	2.21980383694019	NA	4.202	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.25	0.165	7.04	0.524	1.77	0.95	0.629	0.804	7.88	1.67	1.77	17.1	29.9	4.65	7.16	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
CNOCAS47265	 NOCAS_47265	CP-471358	CP-471358	MMP13	Pharma Class 4.43	Pharmaceutical	632	9	0.014	9	0.014	23	0	0	4.27	8.1	5.7	2.1	3	0.29	0.28	17	3.8	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	3.31570313451437	NA	1.298	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	4.41	1.26	1.23	6.28	2.92	2.38	0.298	0.0741	15.5	3.27	0.996	4.85	21.5	2.64	4.07	NA	NA	NA	100	100	100	100	100	100	100	100	66	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
CNOCAS47267	 NOCAS_47267	CP-642931	CP-642931	SORD	Pharma Class 4.318	Pharmaceutical	632	6	0.0095	6	0.0095	23	0	0	4.12	5.6	4.9	0.77	3	0.29	-0.035	8.8	1.5	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	6.81313217741631e-05	NA	2.897	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.04	1.14	0.0945	0.496	1.47	0.321	3.85	0.228	10.6	3.27	1.74	1.52	34.4	7.02	15.3	NA	NA	NA	100	100	100	100	100	100	100	100	33	100	38.3	46	50	38.3	46	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
CNOCAS47291	 NOCAS_47291	PD-0189659	CI-1044	PDE4	Pharma Class 4.334	Pharmaceutical	632	20	0.032	20	0.032	23	0	0	4.13	6.3	4.9	0.75	3	0.29	0.54	11	2.2	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0.215221275813713	NA	2.769	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	3.09	0.898	3.21	1.03	3.8	2.98	4.5	0.93	3.37	15	1.32	2.65	8.14	1.4	20.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
CNOCAS47292	 NOCAS_47292	3-{[1-(aminomethyl)cyclohexyl]methyl}-1,2,4-oxadiazol-5(4H)-one hydrochloride	PharmaGSID_47268	EDNRA	Pharma Class 3.543	Pharmaceutical	632	1	0.0016	1	0.0016	23	0	0	5.35	5.4	5.4	0	3	0.29	NA	8	0	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0.227041316708488	NA	-0.288	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.07	0.629	5.01	2.23	2.5	1.4	0.619	2.31e-18	4.94	1.67	1.8	1.71	14.4	3.26	11.7	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
CNOCAS47299	 NOCAS_47299	CP-422935	CP-422935	NPY	Pharma Class 3.292	Pharmaceutical	632	6	0.0095	6	0.0095	23	0	0	3.82	5.5	4.9	0.45	3	0.29	-0.84	8.7	1.7	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	6.42711405103303	NA	6.282	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	0	0	0	0	0	0	0	0	0	0	0	01 Negative	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.07	0.243	6.36	0.493	2.23	0.708	0.232	0.139	14.3	4.79	1.77	5.46	5.54	2.65	2.84	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
CNOCAS47305	 NOCAS_47305	CP-608039	CP-608039	ADORA3	Pharma Class 2.576	Pharmaceutical	632	6	0.0095	6	0.0095	23	0	0	4.77	5.8	5.1	0.15	3	0.29	0.82	9.6	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0.145	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.145	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0.957379935878808	7.69725413457341	1.315	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	1	0	0	0	0	0	05 NAI single hit	0	0	1e+06	1e+06	1e+06	1e+06	8	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.34	77	5.1	2.33	2.7	1.8	0.255	0.162	1.72	0	2.61	2.3	5.35	6.68	4.47	NA	NA	NA	100	30	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	7.69725413457341	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
CNOCAS47311	 NOCAS_47311	GSK163929B	GSK163929B	CCR5	Pharma Class 4.334	Pharmaceutical	633	94	0.15	14	0.022	23	15	0.65	3.78	6.1	4.8	0.43	4.7	0.29	0.46	4.7	2.3	4.1	4.9	0	0.0415	0.056	0	0	0	0	0	0.0642	0	0	0.056	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000511	0.0631	0	0	0	0	0	0	0	0	0.0631	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0.20876368758605	1.45053479827142	6.248	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.0642	0.0642	1	0	0	0	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	0.823	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	30.1	46.9	NA	NA	67.1	0.941	-0.0286	3.63	1.78	1.91	-0.263	0.528	1.4	17.7	10.3	1.19	4.28	-2.95	73.4	57.8	NA	NA	1.85	100	100	100	100	100	100	100	100	7.4	200	76.7	92	25	76.7	92	-100	-100	4.10687733105731	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.451576054490005	-0.20684899073305
CNOCAS47325	 NOCAS_47325	SB413217A	SB413217A	DRD3	Pharma Class 3.539	Pharmaceutical	633	48	0.076	10	0.016	23	6	0.26	4.47	7.4	5.1	0.27	5.2	0.29	1.3	7.4	2.9	5	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0318	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0.222391149875558	-0.6116023846343	5.507	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	20.1	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.022	1.31	2.05	10.5	2.37	5.95	1.54	0.508	5.59	2.51	23.4	24.6	4.9	4.57	15.7	NA	NA	NA	100	100	100	100	100	100	100	100	93	93	35.6	42.8	46.5	15.9	42.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.6116023846343	-100	-100	-100	-100
CNOCAS47328	 NOCAS_47328	MK-274	MK-274	Ion channel Na	Pharma Class 4.73	Pharmaceutical	632	95	0.15	3	0.0047	23	18	0.78	3.77	6.5	4.6	0.073	4.5	0.29	2.8	6.6	2.7	3.7	4.7	0	0	0	0	0	0	0	0	0.147	0	0	0	0	0	0	0	0	0	0	0	0.0124	0	0	0	0.0695	0	0	0	0	0	0	1.05e-06	0	0	0.00832	0	0	0	0	0	0	0	0	0	0	0	0.0129	0	0	0	0.0454	0	NA	NA	NA	NA	NA	2.91482133926756	-5	3.577	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.147	0.147	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	5.89	1e+06	1e+06	1e+06	1e+06	28.8	46.5	NA	NA	NA	3	0.0149	0.366	0.476	2.77	0.372	4.96	0.461	18.9	14.1	4.17	2.01	15.4	90.7	51.7	NA	NA	NA	100	100	100	100	100	100	100	100	22	22	76.7	41.1	25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.12661072798705	0.415355760482811
CNOCAS47330	 NOCAS_47330	L-189	L-189	GABRA1	Pharma Class 4.157	Pharmaceutical	632	70	0.11	6	0.0095	23	10	0.43	3.71	8.1	4.6	0.24	4.5	0.29	2.5	12	4.4	4.1	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00171	0	0	0	0.162	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00171	0	0	0	0.01	0	NA	NA	NA	NA	NA	1.3348734349831	0.395047820099083	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	40.4	1e+06	1e+06	1e+06	1e+06	40.1	1e+06	NA	NA	NA	10.2	0.227	13.6	0.898	1.98	0.522	1.48	0.522	35.9	2.65	0.881	1.69	8.85	89	36.9	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.133357577530173	-100	-100	-100	-100	0.656738062667993	-100
CNOCAS47334	 NOCAS_47334	MK-968	MK-968	GRIN2B	Pharma Class 3.462	Pharmaceutical	632	64	0.1	8	0.013	23	13	0.57	3.71	6.8	4.7	0.26	4.7	0.29	1.2	7	3.1	4.2	6	0	0	0	0	0	0	0	0	0.173	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0535	0	0	0	0	0	0	0	0	0.000765	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.105	NA	NA	NA	NA	NA	0.770665711277308	0.192966752234017	3.744	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0.173	0.173	0	0	1	0	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	68.9	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	37.8	10.2	NA	NA	NA	0.99	0.222	15.4	0.395	0.856	1.11	53.8	0.247	14.3	7.33	1.34	2.59	31.6	76.5	81.4	NA	NA	NA	100	100	100	100	100	100	100	100	200	66	76.7	92	15.6	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-1.41831843502236	-100	-100	-100	-100	-100	-100	0.02623096492878	1.97098772679563
CNOCAS47342	 NOCAS_47342	SSR125047A	SR125047	SIGMAR1	phenyl-phenyl [C] chloro	Pharmaceutical	632	132	0.21	13	0.021	23	15	0.65	4.14	8	4.7	0.24	4.7	0.29	2.6	12	3.9	4	5.1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.149	0	0	0	0	0	0	0	0	0	0	1.91e-06	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.025	0	0	0	0	0	NA	NA	NA	NA	NA	8.36881815119145	-5	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	4.27	1e+06	1e+06	1e+06	1e+06	1e+06	59	NA	NA	NA	1.11	0.155	8.96	3.19	3.26	1.78	1.96	0.843	25.1	11.1	12.3	2.59	6.42	2.56	59.4	NA	NA	NA	100	100	100	100	100	100	100	100	181	181	69.4	37.2	22.6	69.4	83.3	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.37269779191132
CNOCAS47346	 NOCAS_47346	SSR162369	SSR162369	DPP4	Pharma Class 3.601	Pharmaceutical	632	17	0.027	1	0.0016	23	5	0.22	5.12	6	5.2	0.16	5.1	0.29	1.8	3.1	0.85	4.9	5.3	0	0	0	0	0	0	0	0.334	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0812	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	3.33374877791671e-07	1.31700899266299	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0.334	0.334	0	0	0	0	0	1	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3.64	1e+06	1e+06	NA	NA	NA	1.55	0.332	4.22	4.03	2.55	1.08	0.162	0.254	0.162	4.15	0.296	12.2	56.6	7.03	7.38	NA	NA	NA	100	100	100	100	100	100	100	100	2.47	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	1.31700899266299	-100	-100
CNOCAS47351	 NOCAS_47351	SSR240612	SSR240612	BDKRB1	Pharma Class 4.44	Pharmaceutical	633	127	0.2	17	0.027	23	17	0.74	4.11	7	4.8	0.32	4.7	0.29	1.5	8.1	2.9	4.3	4.9	0.00779	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0546	0	0.0234	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	4.27628890374352	0.572940994844344	5.464	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	3	0.00779	0	0	0	1	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	30.7	1e+06	14.5	1e+06	1e+06	1e+06	1e+06	1e+06	48.3	NA	NA	NA	0.304	0.452	1.12	-0.611	3.93	-0.01	45.4	10	45.8	15.2	12.4	3.44	1.07	21	66.2	NA	NA	NA	100	100	100	100	100	100	100	100	191	191	73.2	39.3	3.73	73.2	87.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.032625062715421	-100	1.77311146955165	-100	-100	-100	-100	-100	-0.0869135477340399
CNOCAS47353	 NOCAS_47353	SSR241586	SSR241586	ADORA3	Pharma Class 4.58	Pharmaceutical	633	157	0.25	19	0.03	23	19	0.83	3.75	8.1	4.7	0.24	4.7	0.29	1.9	12	4.4	4.3	5.2	0	0.000727	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.165	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0025	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	1.63152935676362	-0.148249755510879	4.424	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0.000727	0.000727	0	0	1	0	1	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	15.8	1e+06	1e+06	1e+06	53	1e+06	1e+06	41	57.3	NA	NA	NA	0.498	0.355	0.748	0.595	2.51	-0.397	41.7	3.45	1.27	8.72	38.2	2.2	22	95.5	98.1	NA	NA	NA	100	100	100	100	100	100	100	100	62.4	62.4	72.4	38.9	5.91	72.4	86.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.718102070551044	-100	-100	-100	-0.52547404114417	-100	-100	-0.14433845179098	-0.64128859965941
CNOCAS47362	 NOCAS_47362	SAR150106	SSR150106		Pharma Class 4.306	Pharmaceutical	632	121	0.19	36	0.057	23	8	0.35	3.71	7.5	4.8	0.56	4.5	0.29	0.94	10	3.8	3.8	4.8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00446	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	6.03066101577442	0.197218311869978	3.635	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	37	1e+06	1e+06	1e+06	1e+06	64.4	NA	NA	NA	2.22	0.397	8.38	0.226	0.4	0.777	4.76	0.288	0.00176	40.3	7.49	1.96	3.01	18.1	55.6	NA	NA	NA	100	100	100	100	100	100	100	100	200	200	76.7	41.1	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.499850721376647	-100	-100	-100	-100	-0.10541409763669
CNOCAS47364	 NOCAS_47364	SSR103800A	SSR103800	SLC6A9	Pharma Class 3.485	Pharmaceutical	632	83	0.13	11	0.017	23	12	0.52	3.58	7.6	4.7	0.28	4.7	0.29	1.5	10	4	3.8	5.1	0	0.0135	0.106	0	0	0	0	0	0	0	0	0.106	0	0	0	0	0	0	0	0	0	0	0	0	0.0479	0	0	0	0.0813	0	0	0	0	0	0	0	0	0.0813	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	1.26490756219233	2.30576765897497	NA	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0.106	0.106	1	0	0	0	0	0	1	13 Weak active or BAI other	0	0	1e+06	1e+06	0.493	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	58.7	1e+06	NA	NA	51.3	0.784	0.539	2.89	4.66	1.18	0.433	6.05	0.469	10.7	5.59	1.26	4.84	0.346	60.9	18.4	NA	NA	74.3	100	100	100	100	100	100	100	100	11	297	114	61.2	23.2	114	137	-100	-100	5.00962209026524	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.39808677231531	-100
CNOCAS47366	 NOCAS_47366	SAR115740	SAR115740	TRPV1	Pharma Class 3.110	Pharmaceutical	632	107	0.17	4	0.0063	23	18	0.78	3.79	6.5	4.9	0.29	4.9	0.29	0.42	5.6	2.7	4.3	5.6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00107	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0.191484738099372	-0.74940758326053	5.775	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	0	1	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	45.3	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	0.934	0.212	0.0639	0.0287	0.913	3.21	2.44	6.72	14.5	7.86	49.5	5.09	0.891	15	27.5	NA	NA	NA	100	100	100	100	100	100	100	100	200	7.4	76.7	41.1	6.25	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.74940758326053	-100	-100	-100	-100
CNOCAS47374	 NOCAS_47374	SSR161421	SSR161421	ADORA3	Class 5.157	Pharmaceutical	632	29	0.046	5	0.0079	23	6	0.26	3.82	6.2	5	0.88	4.9	0.29	-0.13	4.5	2.4	4.4	5.3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0212	0	0	0.113	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0551	0	0	0	0	NA	NA	NA	NA	NA	2.39204823726494	-5	-2.022	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	2	0	0	0	0	0	1	0	0	1	10 BAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1.42	1e+06	1e+06	1e+06	29	1e+06	NA	NA	NA	5.64	0.0115	2.76	0.885	0.474	0.749	1.1	0.371	16	19.8	1.82	1.63	5.58	36.6	39.3	NA	NA	NA	100	100	100	100	100	100	100	100	66	200	76.7	92	100	76.7	92	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.0900155300052601	-100
CNOCAS47377	 NOCAS_47377	A003086324A	AVE6324	F10	Pharma Class 2.576	Pharmaceutical	633	157	0.25	3	0.0047	23	20	0.87	3.97	7.7	5.1	0.27	5.2	0.29	1.4	8.5	3.7	4.2	5.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0161	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0.535175016826965	-5	6.094	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	4	3	0	0	0	1	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	3	1e+06	1e+06	1e+06	1e+06	20.8	29.5	1e+06	1e+06	1e+06	1e+06	62.1	NA	NA	NA	0.282	13.8	4.39	28.4	4	8.04	1.33	0.502	36.7	25.4	1.76	3.53	4.48	8.84	88.8	NA	NA	NA	100	100	100	100	100	100	100	100	189	189	32.4	38.9	1.47	32.4	86.9	-100	-100	-100	-100	-100	-100	1.67528658314309	-100	-100	-100	-100	-0.68976383850494	-100	-100	-100	-100	-100	-2.27010736199083
CNOCAS47379	 NOCAS_47379	SSR126768A	SSR126768	OXTR	Pharma Class 4.86	Pharmaceutical	633	115	0.18	7	0.011	23	10	0.43	3.79	7.5	5.2	0.41	5.1	0.29	0.84	8.1	3.7	4.4	5.4	0	0	0	0	0	0	0	0	0.185	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0236	0.00165	0	0	0	0	0	0	0	0	3.73e-07	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00103	NA	NA	NA	NA	NA	3.15240416354683	-0.698414060012095	6.162	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	2	1	0.185	0.185	0	0	0	0	0	0	1	03 NAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	15	42.1	NA	NA	NA	0.42	0.125	0.537	3.19	2.9	5.33	0.0539	0.37	14.7	11.1	10.2	0.594	7.32	72.2	77.7	NA	NA	NA	100	100	100	100	100	100	100	100	6.99	20.8	72.4	86.9	23.6	32.4	86.9	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.0676564158213599	-1.46448453584555
CNOCAS47383	 NOCAS_47383	A003313247A	AVE3247	F10	Pharma Class 4.334	Pharmaceutical	632	15	0.024	15	0.024	23	1	0.043	4.89	6.5	5.6	0.28	3	0.29	0.29	12	1.6	6.4	6.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.453	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.453	0	0	0	0	0	NA	NA	NA	NA	NA	0.485749668681166	-5	2.044	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	0.00384	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	2.94	0.217	4.27	2.86	1.46	0.433	0.0742	0.303	20.2	12.7	1.4	3.71	7.01	2.76	3.43	NA	NA	NA	100	100	100	100	100	100	100	100	15.8	15.8	18.4	22.1	24	18.4	22.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100
CNOCAS47385	 NOCAS_47385	SAR377142	SAR377142	F10	Pharma Class 2.576	Pharmaceutical	632	34	0.054	34	0.054	23	1	0.043	3.82	6.8	4.4	0.53	3	0.29	1.7	13	3	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0.278837774000892	4.00067407580661	4.174	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	0	1	0	0	0	04 NAI low Emax	0	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	127	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	1.73	2.71	10.9	9.96	1.59	6.34	3.52	0.615	27	4.9	1.91	4	6.02	0.974	30.5	NA	NA	NA	100	100	100	100	100	100	100	100	180	59.4	69	82.8	90	69	82.8	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	4.00067407580661	-100	-100	-100	-100	-100	-100
CNOCAS47387	 NOCAS_47387	SAR102779	SAR102779	TACR1	Pharma Class 4.58	Pharmaceutical	632	136	0.22	10	0.016	23	15	0.65	4.06	7.7	4.7	0.28	4.7	0.29	2.4	10	3.7	4.3	4.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000352	0	0	0.00143	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	0.909713735490792	-5	5.63	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	3	2	0	0	0	0	0	1	0	0	1	11 BAI low Z	1	0	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	38	1e+06	1e+06	1e+06	34.6	53.6	NA	NA	NA	0.789	0.897	2.42	5.95	0.849	1.48	21.2	0.114	15.4	22.5	2.81	12.6	5.88	58.8	72.2	NA	NA	NA	100	100	100	100	100	100	100	100	166	166	63.4	34	5.19	63.4	76.1	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	-100	0.414309690158273	-0.23550874403609
CNOCAS47389	 NOCAS_47389	SAR150640A	SAR150640	ADRB3	Pharma Class 4.43	Pharmaceutical	632	113	0.18	16	0.025	23	14	0.61	3.87	7.8	4.7	0.29	4.7	0.29	1.9	10	3.9	4.2	5.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	5.11573454010584	-0.946676850154722	2.431	0	0	-10000	0	0	-10000	0	0	-10000	0	0	-10000	1	1	0	0	0	0	1	0	0	0	0	02 NAI low Z low Emax	1	1	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	52.2	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	1e+06	NA	NA	NA	5.17	0.723	4.74	2.78	0.117	1.91	28.1	4.28	16	6.53	1.09	4.99	9.5	27.9	4.26	NA	NA	NA	100	100	100	100	100	100	100	100	187	187	71.7	38.5	1.46	71.7	86	-100	-100	-100	-100	-100	-100	-100	-100	-100	-0.946676850154722	-100	-100	-100	-100	-100	-100	-100	-100
