Datasets:

liuganghuggingface
/

moldata-opera_koc

ChemID stringlengths 6 6	CAS stringlengths 7 21	Original_SMILES stringlengths 2 75	preferred_name stringlengths 0 64	dsstox_substance_id stringlengths 13 27	dsstox_compound_id stringlengths 9 29	qc_level stringclasses 5 values	Canonical_QSARr stringlengths 2 69	InChI_Code_QSARr stringlengths 19 160	InChI Key_QSARr stringlengths 27 27	Salt_Solvent stringclasses 8 values	Salt_Solvent_ID stringclasses 7 values	MPID stringlengths 5 12	KocRef stringclasses 18 values	LogKOC stringlengths 3 5	Tr_1_Tst_0 stringclasses 1 value	source_sdf_record stringlengths 1 3	SMILES_original stringlengths 2 69	SMILES_canonical stringlengths 2 63	structure_key stringlengths 6 67	structure_status stringclasses 1 value	source_dataset stringclasses 1 value	source_table stringclasses 1 value	source_row_first int64 1 727	observation_count int64 1 1
100002	50-32-8	c1c2ccccc2c2ccc3cccc4ccc1c2c34	Benzo(a)pyrene	DTXSID2020139	DTXCID40139	DSSTox_Low	C1C2=CC=C3C=CC=C4C=CC(C2=C34)=C2C=CC=CC2=1	InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H	FMMWHPNWAFZXNH-UHFFFAOYSA-N		0	99279	SRC 1992 NonPolar Val	5.95	1	2	C1C2=CC=C3C=CC=C4C=CC(C2=C34)=C2C=CC=CC2=1	c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34	["c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34"]	valid	opera_koc	opera_koc/KOC_QR.csv	2	1
100006	53-70-3	c1c2c3ccccc3ccc2cc2c3ccccc3ccc21	Dibenz(a,h)anthracene	DTXSID9020409	DTXCID10409	DSSTox_Low	C1=C2C3=CC=CC=C3C=CC2=CC2=C3C=CC=CC3=CC=C21	InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H	LHRCREOYAASXPZ-UHFFFAOYSA-N		0	99283	Schuurmann-Main	6.22	1	6	C1=C2C3=CC=CC=C3C=CC2=CC2=C3C=CC=CC3=CC=C21	c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12	["c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12"]	valid	opera_koc	opera_koc/KOC_QR.csv	6	1
100011	56-04-2	CC1=CC(=O)NC(=S)N1	6-Methyl-2-thiouracil	DTXSID2020890	DTXCID60890	DSSTox_High	CC1CC(=O)NC(=S)N=1	InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H2,1H3,(H,7,8,9)	VDIAYBNYJCMVED-UHFFFAOYSA-N		0	99288	Schuurmann-Main	2.14	1	11	CC1CC(=O)NC(=S)N=1	CC1=NC(=S)NC(=O)C1	["CC1=NC(=S)NC(=O)C1"]	valid	opera_koc	opera_koc/KOC_QR.csv	11	1
100017	57-13-6	NC(N)=O	Urea	DTXSID4021426	DTXCID901426	DSSTox_Low	NC(N)=O	InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)	XSQUKJJJFZCRTK-UHFFFAOYSA-N		0	99294	Schuurmann-Main	0.15	1	17	NC(N)=O	NC(N)=O	["NC(N)=O"]	valid	opera_koc	opera_koc/KOC_QR.csv	17	1
100025	60-12-8	OCCc1ccccc1	2-Phenylethanol	DTXSID9026342	DTXCID206342	DSSTox_Low	OCCC1C=CC=CC=1	InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2	WRMNZCZEMHIOCP-UHFFFAOYSA-N		0	99302	Schuurmann-Main	1.5	1	25	OCCC1C=CC=CC=1	OCCc1ccccc1	["OCCc1ccccc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	25	1
100026	60-35-5	CC(N)=O	Acetamide	DTXSID7020005	DTXCID505	DSSTox_High	CC(N)=O	InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)	DLFVBJFMPXGRIB-UHFFFAOYSA-N		0	99303	Schuurmann-Main	0.7	1	26	CC(N)=O	CC(N)=O	["CC(N)=O"]	valid	opera_koc	opera_koc/KOC_QR.csv	26	1
100031	62-55-5	CC(N)=S	Thioacetamide	DTXSID9021340	DTXCID901340	DSSTox_Low	CC(N)=S	InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)	YUKQRDCYNOVPGJ-UHFFFAOYSA-N		0	99308	Schuurmann-Main	0.78	1	31	CC(N)=S	CC(N)=S	["CC(N)=S"]	valid	opera_koc	opera_koc/KOC_QR.csv	31	1
100033	62-73-7	COP(=O)(OC=C(Cl)Cl)OC	Dichlorvos	DTXSID5020449	DTXCID90449	DSSTox_Low	COP(=O)(OC=C(Cl)Cl)OC	InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3	OEBRKCOSUFCWJD-UHFFFAOYSA-N		0	99310	Schuurmann-Main	1.67	1	33	COP(=O)(OC=C(Cl)Cl)OC	COP(=O)(OC)OC=C(Cl)Cl	["COP(=O)(OC)OC=C(Cl)Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	33	1
100034	63-25-2	CNC(=O)Oc1cccc2ccccc21	Carbaryl	DTXSID9020247	DTXCID10247	DSSTox_Low	CNC(=O)OC1C=CC=C2C=CC=CC2=1	InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)	CVXBEEMKQHEXEN-UHFFFAOYSA-N		0	99311	Schuurmann-Main	2.4	1	34	CNC(=O)OC1C=CC=C2C=CC=CC2=1	CNC(=O)Oc1cccc2ccccc12	["CNC(=O)Oc1cccc2ccccc12"]	valid	opera_koc	opera_koc/KOC_QR.csv	34	1
100038	64-19-7	CC(O)=O	Acetic acid	DTXSID5024394	DTXCID304394	DSSTox_High	CC(O)=O	InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)	QTBSBXVTEAMEQO-UHFFFAOYSA-N		0	99315	Schuurmann-Main	0.0	1	38	CC(O)=O	CC(=O)O	["CC(=O)O"]	valid	opera_koc	opera_koc/KOC_QR.csv	38	1
100047	71-55-6	CC(Cl)(Cl)Cl	1,1,1-Trichloroethane	DTXSID0021381	DTXCID501381	DSSTox_Low	CC(Cl)(Cl)Cl	InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3	UOCLXMDMGBRAIB-UHFFFAOYSA-N		0	99324	SRC 1992 Non-Polar	1.95	1	47	CC(Cl)(Cl)Cl	CC(Cl)(Cl)Cl	["CC(Cl)(Cl)Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	47	1
100051	72-55-9	ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	p,p'-DDE	DTXSID9020374	DTXCID90374	DSSTox_High	ClC(Cl)=C(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1	InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H	UCNVFOCBFJOQAL-UHFFFAOYSA-N		0	99328	Schuurmann-Main	4.82	1	50	ClC(Cl)=C(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1	ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	["ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	50	1
100056	75-27-4	ClC(Cl)Br	Bromodichloromethane	DTXSID1020198	DTXCID30198	DSSTox_Low	ClC(Cl)Br	InChI=1S/CHBrCl2/c2-1(3)4/h1H	FMWLUWPQPKEARP-UHFFFAOYSA-N		0	99333	Sabljic-Ext	1.78	1	55	ClC(Cl)Br	ClC(Cl)Br	["ClC(Cl)Br"]	valid	opera_koc	opera_koc/KOC_QR.csv	55	1
100059	75-60-5	C[As](C)(O)=O	Dimethylarsinic acid	DTXSID7020508	DTXCID90508	DSSTox_Low	C[As](C)(O)=O	InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)	OGGXGZAMXPVRFZ-UHFFFAOYSA-N		0	99336	USDA Pest Prop DB	3.0	1	58	C[As](C)(O)=O	C[As](C)(=O)O	["C[As](C)(=O)O"]	valid	opera_koc	opera_koc/KOC_QR.csv	58	1
100082	85-00-7	[Br-].[Br-].C1C[n+]2ccccc2-c2cccc[n+]21	Diquat dibromide	DTXSID3024075	DTXCID504075	DSSTox_Low	C1C[N+]2C=CC=CC=2C2C=CC=C[N+]=21	InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2	SYJFEGQWDCRVNX-UHFFFAOYSA-N	[Br-]	350	99359	USDA Pest Prop DB	2.7	1	81	C1C[N+]2C=CC=CC=2C2C=CC=C[N+]=21	c1cc[n+]2c(c1)-c1cccc[n+]1CC2	["c1cc[n+]2c(c1)-c1cccc[n+]1CC2"]	valid	opera_koc	opera_koc/KOC_QR.csv	81	1
100084	85-02-9	c1cccc2c3ccc[n]c3ccc21	Benzo(f)quinoline	DTXSID2024585	DTXCID804585	DSSTox_Low	C1=CC2N=CC=CC=2C2=CC=CC=C21	InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H	HCAUQPZEWLULFJ-UHFFFAOYSA-N		0	99361	Schuurmann-Main	4.64	1	83	C1=CC2N=CC=CC=2C2=CC=CC=C21	c1ccc2c(c1)ccc1ncccc12	["c1ccc2c(c1)ccc1ncccc12"]	valid	opera_koc	opera_koc/KOC_QR.csv	83	1
100085	85-22-3	CCc1c(Br)c(Br)c(Br)c(Br)c1Br	2,3,4,5,6-Pentabromoethylbenzene	DTXSID7021782	DTXCID701782	DSSTox_Low	CCC1C(Br)=C(Br)C(Br)=C(Br)C=1Br	InChI=1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3	FIAXCDIQXHJNIX-UHFFFAOYSA-N		0	99362	Schuurmann-Main	4.92	1	84	CCC1C(Br)=C(Br)C(Br)=C(Br)C=1Br	CCc1c(Br)c(Br)c(Br)c(Br)c1Br	["CCc1c(Br)c(Br)c(Br)c(Br)c1Br"]	valid	opera_koc	opera_koc/KOC_QR.csv	84	1
100092	86-73-7	C1c2ccccc2-c2ccccc21	Fluorene	DTXSID8024105	DTXCID604105	DSSTox_Low	C1C2C=CC=CC=2C2C=CC=CC=21	InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2	NIHNNTQXNPWCJQ-UHFFFAOYSA-N		0	99369	Schuurmann-Main	3.7	1	91	C1C2C=CC=CC=2C2C=CC=CC=21	c1ccc2c(c1)Cc1ccccc1-2	["c1ccc2c(c1)Cc1ccccc1-2"]	valid	opera_koc	opera_koc/KOC_QR.csv	91	1
100095	86-87-3	OC(=O)Cc1cccc2ccccc21	1-Naphthaleneacetic acid	DTXSID8020915	DTXCID60915	DSSTox_Low	OC(=O)CC1C=CC=C2C=CC=CC2=1	InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)	PRPINYUDVPFIRX-UHFFFAOYSA-N		0	99372	Schuurmann-Main	2.2	1	94	OC(=O)CC1C=CC=C2C=CC=CC2=1	O=C(O)Cc1cccc2ccccc12	["O=C(O)Cc1cccc2ccccc12"]	valid	opera_koc	opera_koc/KOC_QR.csv	94	1
100097	87-86-5	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	Pentachlorophenol	DTXSID7021106	DTXCID701106	DSSTox_Low	OC1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl	InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H	IZUPBVBPLAPZRR-UHFFFAOYSA-N		0	99374	USDA Pest Prop DB	4.3	1	96	OC1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	["Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	96	1
100101	88-99-3	OC(=O)c1ccccc1C(O)=O	Phthalic acid	DTXSID8021484	DTXCID901484	DSSTox_Low	OC(=O)C1=CC=CC=C1C(O)=O	InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)	XNGIFLGASWRNHJ-UHFFFAOYSA-N		0	99378	SRC 1992 Validation	1.07	1	100	OC(=O)C1=CC=CC=C1C(O)=O	O=C(O)c1ccccc1C(=O)O	["O=C(O)c1ccccc1C(=O)O"]	valid	opera_koc	opera_koc/KOC_QR.csv	100	1
100109	91-20-3	c1cccc2ccccc21	Naphthalene	DTXSID8020913	DTXCID00913	DSSTox_Low	C1=CC=CC2=CC=CC=C21	InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H	UFWIBTONFRDIAS-UHFFFAOYSA-N		0	99386	Schuurm-SRC avg	2.96	1	108	C1=CC=CC2=CC=CC=C21	c1ccc2ccccc2c1	["c1ccc2ccccc2c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	108	1
100125	93-76-5	OC(=O)COc1cc(Cl)c(Cl)cc1Cl	2,4,5-Trichlorophenoxyacetic acid	DTXSID5021388	DTXCID301388	DSSTox_Low	OC(=O)COC1C=C(Cl)C(Cl)=CC=1Cl	InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)	SMYMJHWAQXWPDB-UHFFFAOYSA-N		0	99402	Schuurmann-Main	1.99	1	124	OC(=O)COC1C=C(Cl)C(Cl)=CC=1Cl	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	["O=C(O)COc1cc(Cl)c(Cl)cc1Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	124	1
100133	94-81-5	Cc1cc(Cl)ccc1OCCCC(O)=O	MCPB	DTXSID4024193	DTXCID504193	DSSTox_Low	CC1C=C(Cl)C=CC=1OCCCC(O)=O	InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)	LLWADFLAOKUBDR-UHFFFAOYSA-N		0	99410	USDA Pest Prop DB	2.73	1	132	CC1C=C(Cl)C=CC=1OCCCC(O)=O	Cc1cc(Cl)ccc1OCCCC(=O)O	["Cc1cc(Cl)ccc1OCCCC(=O)O"]	valid	opera_koc	opera_koc/KOC_QR.csv	132	1
100135	95-15-8	c1cccc2[s]ccc21	Benzothiophene	DTXSID2052736	DTXCID9031276	DSSTox_High	C1=CC=CC2SC=CC=21	InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H	FCEHBMOGCRZNNI-UHFFFAOYSA-N		0	99412	Schuurmann-Main	3.48	1	134	C1=CC=CC2SC=CC=21	c1ccc2sccc2c1	["c1ccc2sccc2c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	134	1
100137	95-50-1	Clc1ccccc1Cl	1,2-Dichlorobenzene	DTXSID6020430	DTXCID00430	DSSTox_Low	ClC1C=CC=CC=1Cl	InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H	RFFLAFLAYFXFSW-UHFFFAOYSA-N		0	99414	SRC 1992 Non-Polar	2.56	1	136	ClC1C=CC=CC=1Cl	Clc1ccccc1Cl	["Clc1ccccc1Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	136	1
100139	95-76-1	Nc1cc(Cl)c(Cl)cc1	3,4-Dichloroaniline	DTXSID7021815	DTXCID001815	DSSTox_Low	NC1=CC(Cl)=C(Cl)C=C1	InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2	SDYWXFYBZPNOFX-UHFFFAOYSA-N		0	99416	Schuurmann-Main	2.29	1	138	NC1=CC(Cl)=C(Cl)C=C1	Nc1ccc(Cl)c(Cl)c1	["Nc1ccc(Cl)c(Cl)c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	138	1
100141	95-93-2	Cc1cc(C)c(C)cc1C	1,2,4,5-Tetramethylbenzene	DTXSID1029124	DTXCID309124	DSSTox_Low	CC1C=C(C)C(C)=CC=1C	InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3	SQNZJJAZBFDUTD-UHFFFAOYSA-N		0	99418	SRC 1992 Non-Polar	3.12	1	140	CC1C=C(C)C(C)=CC=1C	Cc1cc(C)c(C)cc1C	["Cc1cc(C)c(C)cc1C"]	valid	opera_koc	opera_koc/KOC_QR.csv	140	1
100143	95-95-4	Oc1cc(Cl)c(Cl)cc1Cl	2,4,5-Trichlorophenol	DTXSID4024359	DTXCID104359	DSSTox_High	OC1C=C(Cl)C(Cl)=CC=1Cl	InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H	LHJGJYXLEPZJPM-UHFFFAOYSA-N		0	99420	Schuurmann-Main	3.36	1	142	OC1C=C(Cl)C(Cl)=CC=1Cl	Oc1cc(Cl)c(Cl)cc1Cl	["Oc1cc(Cl)c(Cl)cc1Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	142	1
100144	96-12-8	ClCC(Br)CBr	1,2-Dibromo-3-chloropropane	DTXSID3020413	DTXCID50413	DSSTox_Low	ClCC(Br)CBr	InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2	WBEJYOJJBDISQU-UHFFFAOYSA-N		0	99421	Schuurmann-Main	1.85	1	143	ClCC(Br)CBr	ClCC(Br)CBr	["ClCC(Br)CBr"]	valid	opera_koc	opera_koc/KOC_QR.csv	143	1
100153	99-77-4	CCOC(=O)c1ccc(cc1)[N+]([O-])=O	Ethyl 4-nitrobenzoate	DTXSID1052666	DTXCID8031239	DSSTox_Low	CCOC(=O)C1=CC=C(C=C1)[N+]([O-])=O	InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3	PHWSCBWNPZDYRI-UHFFFAOYSA-N		0	99430	Schuurmann-Main	2.48	1	152	CCOC(=O)C1=CC=C(C=C1)[N+]([O-])=O	CCOC(=O)c1ccc([N+](=O)[O-])cc1	["CCOC(=O)c1ccc([N+](=O)[O-])cc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	152	1
100167	101-27-9	O=C(Nc1cc(Cl)ccc1)OCC#CCCl	Barban	DTXSID3041617	DTXCID1021617	DSSTox_Low	O=C(NC1C=C(Cl)C=CC=1)OCC#CCCl	InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)	MCOQHIWZJUDQIC-UHFFFAOYSA-N		0	99444	USDA Pest Prop DB	3.06	1	166	O=C(NC1C=C(Cl)C=CC=1)OCC#CCCl	O=C(Nc1cccc(Cl)c1)OCC#CCCl	["O=C(Nc1cccc(Cl)c1)OCC#CCCl"]	valid	opera_koc	opera_koc/KOC_QR.csv	166	1
100169	101-55-3	Brc1ccc(cc1)Oc1ccccc1	p-Bromodiphenyl ether	DTXSID8023927	DTXCID503927	DSSTox_Low	BrC1C=CC(=CC=1)OC1C=CC=CC=1	InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H	JDUYPUMQALQRCN-UHFFFAOYSA-N		0	99446	Schuurmann-Main	4.23	1	168	BrC1C=CC(=CC=1)OC1C=CC=CC=1	Brc1ccc(Oc2ccccc2)cc1	["Brc1ccc(Oc2ccccc2)cc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	168	1
100172	101-84-8	c1ccccc1Oc1ccccc1	Diphenyl oxide	DTXSID9021847	DTXCID701847	DSSTox_Low	C1=CC=CC=C1OC1C=CC=CC=1	InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H	USIUVYZYUHIAEV-UHFFFAOYSA-N		0	99449	Schuurmann-Main	3.29	1	171	C1=CC=CC=C1OC1C=CC=CC=1	c1ccc(Oc2ccccc2)cc1	["c1ccc(Oc2ccccc2)cc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	171	1
100181	103-84-4	CC(=O)Nc1ccccc1	Acetanilide	DTXSID2022543	DTXCID602543	DSSTox_Low	CC(=O)NC1C=CC=CC=1	InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)	FZERHIULMFGESH-UHFFFAOYSA-N		0	99458	Schuurmann-Main	1.43	1	180	CC(=O)NC1C=CC=CC=1	CC(=O)Nc1ccccc1	["CC(=O)Nc1ccccc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	180	1
100209	108-88-3	Cc1ccccc1	Toluene	DTXSID7021360	DTXCID501360	DSSTox_Low	CC1C=CC=CC=1	InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3	YXFVVABEGXRONW-UHFFFAOYSA-N		0	99486	SRC 1992 Non-Polar	2.07	1	208	CC1C=CC=CC=1	Cc1ccccc1	["Cc1ccccc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	208	1
100232	117-80-6	O=C1c2ccccc2C(=O)C(Cl)=C1Cl	Dichlone	DTXSID7020425	DTXCID30425	DSSTox_Low	O=C1C2C=CC=CC=2C(=O)C(Cl)=C1Cl	InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H	SVPKNMBRVBMTLB-UHFFFAOYSA-N		0	99509	USDA Pest Prop DB	3.98	1	231	O=C1C2C=CC=CC=2C(=O)C(Cl)=C1Cl	O=C1C(Cl)=C(Cl)C(=O)c2ccccc21	["O=C1C(Cl)=C(Cl)C(=O)c2ccccc21"]	valid	opera_koc	opera_koc/KOC_QR.csv	231	1
100239	120-12-7	c1c2ccccc2cc2ccccc21	Anthracene	DTXSID0023878	DTXCID203878	DSSTox_Low	C1=C2C=CC=CC2=CC2C=CC=CC=21	InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H	MWPLVEDNUUSJAV-UHFFFAOYSA-N		0	99516	Schuurmann-Main	4.31	1	238	C1=C2C=CC=CC2=CC2C=CC=CC=21	c1ccc2cc3ccccc3cc2c1	["c1ccc2cc3ccccc3cc2c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	238	1
100243	120-83-2	Oc1ccc(Cl)cc1Cl	2,4-Dichlorophenol	DTXSID1020439	DTXCID70439	DSSTox_Low	OC1C=CC(Cl)=CC=1Cl	InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H	HFZWRUODUSTPEG-UHFFFAOYSA-N		0	99520	Schuurmann-Main	2.81	1	242	OC1C=CC(Cl)=CC=1Cl	Oc1ccc(Cl)cc1Cl	["Oc1ccc(Cl)cc1Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	242	1
100248	122-28-1	CC(=O)Nc1cc(ccc1)[N+]([O-])=O	Acetamide, N-(3-nitrophenyl)-	DTXSID5059539	DTXCID8033726	Public_High	CC(=O)NC1=CC(=CC=C1)[N+]([O-])=O	InChI=1S/C8H8N2O3/c1-6(11)9-7-3-2-4-8(5-7)10(12)13/h2-5H,1H3,(H,9,11)	KFTYNYHJHKCRKU-UHFFFAOYSA-N		0	99525	Schuurmann-Main	1.94	1	247	CC(=O)NC1=CC(=CC=C1)[N+]([O-])=O	CC(=O)Nc1cccc([N+](=O)[O-])c1	["CC(=O)Nc1cccc([N+](=O)[O-])c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	247	1
100249	122-34-9	CCNc1[n]c(Cl)[n]c(NCC)[n]1	Simazine	DTXSID4021268	DTXCID501268	DSSTox_Low	CCNC1=NC(Cl)=NC(NCC)=N1	InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)	ODCWYMIRDDJXKW-UHFFFAOYSA-N		0	99526	Schuurmann-Main	2.1	1	248	CCNC1=NC(Cl)=NC(NCC)=N1	CCNc1nc(Cl)nc(NCC)n1	["CCNc1nc(Cl)nc(NCC)n1"]	valid	opera_koc	opera_koc/KOC_QR.csv	248	1
100251	122-42-9	CC(C)OC(=O)Nc1ccccc1	Propham	DTXSID7020766	DTXCID70766	DSSTox_Low	CC(C)OC(=O)NC1C=CC=CC=1	InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)	VXPLXMJHHKHSOA-UHFFFAOYSA-N		0	99528	Schuurmann-Main	1.83	1	250	CC(C)OC(=O)NC1C=CC=CC=1	CC(C)OC(=O)Nc1ccccc1	["CC(C)OC(=O)Nc1ccccc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	250	1
100252	122-66-7	c1ccccc1NNc1ccccc1	1,2-Diphenylhydrazine	DTXSID7020710	DTXCID90710	DSSTox_Low	C1=CC=CC=C1NNC1C=CC=CC=1	InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H	YBQZXXMEJHZYMB-UHFFFAOYSA-N		0	99529	Schuurmann-Main	2.98	1	251	C1=CC=CC=C1NNC1C=CC=CC=1	c1ccc(NNc2ccccc2)cc1	["c1ccc(NNc2ccccc2)cc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	251	1
100268	133-07-3	O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl	Folpet	DTXSID0021385	DTXCID101385	DSSTox_Low	O=C1C2C=CC=CC=2C(=O)N1SC(Cl)(Cl)Cl	InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H	HKIOYBQGHSTUDB-UHFFFAOYSA-N		0	99544	Schuurmann-Main	3.27	1	266	O=C1C2C=CC=CC=2C(=O)N1SC(Cl)(Cl)Cl	O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl	["O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	266	1
100271	136-60-7	CCCCOC(=O)c1ccccc1	Butyl benzoate	DTXSID8040694	DTXCID6020694	DSSTox_Low	CCCCOC(=O)C1C=CC=CC=1	InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3	XSIFPSYPOVKYCO-UHFFFAOYSA-N		0	99547	SRC 1992 Validation	2.1	1	269	CCCCOC(=O)C1C=CC=CC=1	CCCCOC(=O)c1ccccc1	["CCCCOC(=O)c1ccccc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	269	1
100295	207-08-9	c1c2-c3cccc4cccc(c43)-c2cc2ccccc21	Benzo(k)fluoranthene	DTXSID0023909	DTXCID703909	DSSTox_Low	C1C2C3C=CC=C4C=CC=C(C4=3)C=2C=C2C=CC=CC2=1	InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H	HAXBIWFMXWRORI-UHFFFAOYSA-N		0	99570	Schuurmann-Main	4.34	1	292	C1C2C3C=CC=C4C=CC=C(C4=3)C=2C=C2C=CC=CC2=1	c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12	["c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12"]	valid	opera_koc	opera_koc/KOC_QR.csv	292	1
100301	298-02-2	CCSCSP(=S)(OCC)OCC	Phorate	DTXSID4032459	DTXCID2012459	DSSTox_Low	CCSCSP(=S)(OCC)OCC	InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3	BULVZWIRKLYCBC-UHFFFAOYSA-N		0	99576	Schuurmann-Main	2.7	1	298	CCSCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSCC	["CCOP(=S)(OCC)SCSCC"]	valid	opera_koc	opera_koc/KOC_QR.csv	298	1
100309	315-18-4	CN(C)c1c(C)cc(cc1C)OC(=O)NC	Mexacarbate	DTXSID7020893	DTXCID50893	DSSTox_Low	CC1C=C(C=C(C)C=1N(C)C)OC(=O)NC	InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)	YNEVBPNZHBAYOA-UHFFFAOYSA-N		0	99584	USDA Pest Prop DB	2.48	1	306	CC1C=C(C=C(C)C=1N(C)C)OC(=O)NC	CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1	["CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	306	1
100311	327-98-0	CCP(=S)(Oc1cc(Cl)c(Cl)cc1Cl)OCC	Trichloronat	DTXSID9038420	DTXCID7018420	DSSTox_High	CCP(=S)(OC1C=C(Cl)C(Cl)=CC=1Cl)OCC	InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3	ANIAQSUBRGXWLS-UHFFFAOYSA-N		0	99586	USDA Pest Prop DB	2.6	1	307	CCP(=S)(OC1C=C(Cl)C(Cl)=CC=1Cl)OCC	CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl	["CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	307	1
100320	366-18-7	c1ccc[n]c1-c1cccc[n]1	2,2'-Dipyridyl	DTXSID9040635	DTXCID7020635	DSSTox_Low	C1C=CC=NC=1C1=CC=CC=N1	InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H	ROFVEXUMMXZLPA-UHFFFAOYSA-N		0	99595	Schuurmann-Main	1.6	1	316	C1C=CC=NC=1C1=CC=CC=N1	c1ccc(-c2ccccn2)nc1	["c1ccc(-c2ccccn2)nc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	316	1
100323	492-80-8	CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C	Auramine	DTXSID7043821	DTXCID5023821	DSSTox_High	CN(C)C1C=CC(=CC=1)C(=N)C1C=CC(=CC=1)N(C)C	InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3	JPIYZTWMUGTEHX-UHFFFAOYSA-N		0	99597	Schuurmann-Main	3.31	1	318	CN(C)C1C=CC(=CC=1)C(=N)C1C=CC(=CC=1)N(C)C	CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1	["CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	318	1
100328	528-45-0	[O-][N+](=O)c1ccc(cc1[N+]([O-])=O)C(O)=O	Benzoic acid, 3,4-dinitro-	DTXSID1060180	DTXCID8041298	Public_High	[O-][N+](=O)C1C=CC(=CC=1[N+]([O-])=O)C(O)=O	InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)	OMVRRHJJQILIJX-UHFFFAOYSA-N		0	99602	Schuurmann-Main	1.53	1	323	[O-][N+](=O)C1C=CC(=CC=1[N+]([O-])=O)C(O)=O	O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	["O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	323	1
100331	534-52-1	Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O	2-Methyl-4,6-dinitrophenol	DTXSID1022053	DTXCID902053	DSSTox_Low	CC1C=C(C=C(C=1O)[N+]([O-])=O)[N+]([O-])=O	InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3	ZXVONLUNISGICL-UHFFFAOYSA-N		0	99605	SRC 1992 Validation	2.41	1	326	CC1C=C(C=C(C=1O)[N+]([O-])=O)[N+]([O-])=O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	["Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"]	valid	opera_koc	opera_koc/KOC_QR.csv	326	1
100335	541-73-1	Clc1cc(Cl)ccc1	1,3-Dichlorobenzene	DTXSID6022056	DTXCID102056	DSSTox_Low	ClC1=CC(Cl)=CC=C1	InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H	ZPQOPVIELGIULI-UHFFFAOYSA-N		0	99609	SRC 1992 Non-Polar	2.58	1	330	ClC1=CC(Cl)=CC=C1	Clc1cccc(Cl)c1	["Clc1cccc(Cl)c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	330	1
100345	591-35-5	Oc1cc(Cl)cc(Cl)c1	3,5-Dichlorophenol	DTXSID2025006	DTXCID905006	DSSTox_Low	OC1C=C(Cl)C=C(Cl)C=1	InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H	VPOMSPZBQMDLTM-UHFFFAOYSA-N		0	99619	Schuurmann-Main	2.83	1	340	OC1C=C(Cl)C=C(Cl)C=1	Oc1cc(Cl)cc(Cl)c1	["Oc1cc(Cl)cc(Cl)c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	340	1
100355	611-74-5	CN(C)C(=O)c1ccccc1	Benzamide, N,N-dimethyl-	DTXSID4060602	DTXCID9042966	Public_High	CN(C)C(=O)C1C=CC=CC=1	InChI=1S/C9H11NO/c1-10(2)9(11)8-6-4-3-5-7-8/h3-7H,1-2H3	IMNDHOCGZLYMRO-UHFFFAOYSA-N		0	99629	Baker-Data	1.6	1	350	CN(C)C(=O)C1C=CC=CC=1	CN(C)C(=O)c1ccccc1	["CN(C)C(=O)c1ccccc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	350	1
100360	619-55-6	Cc1ccc(cc1)C(N)=O	Benzamide, 4-methyl-	DTXSID2060705	DTXCID6043177	Public_High	CC1=CC=C(C=C1)C(N)=O	InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)	UHBGYFCCKRAEHA-UHFFFAOYSA-N		0	99634	Schuurmann-Main	1.78	1	355	CC1=CC=C(C=C1)C(N)=O	Cc1ccc(C(N)=O)cc1	["Cc1ccc(C(N)=O)cc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	355	1
100369	645-09-0	NC(=O)c1cc(ccc1)[N+]([O-])=O	3-Nitrobenzamide	DTXSID5025732	DTXCID605732	DSSTox_Low	NC(=O)C1C=C(C=CC=1)[N+]([O-])=O	InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)	KWAYEPXDGHYGRW-UHFFFAOYSA-N		0	99643	Schuurmann-Main	1.95	1	364	NC(=O)C1C=C(C=CC=1)[N+]([O-])=O	NC(=O)c1cccc([N+](=O)[O-])c1	["NC(=O)c1cccc([N+](=O)[O-])c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	364	1
100375	697-82-5	Cc1cc(O)c(C)c(C)c1	2,3,5-Trimethylphenol	DTXSID3047184	DTXCID1027184	DSSTox_High	CC1C=C(C)C(C)=C(O)C=1	InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3	OGRAOKJKVGDSFR-UHFFFAOYSA-N		0	99649	SRC 1992 NonPolar Val	3.61	1	370	CC1C=C(C)C(C)=C(O)C=1	Cc1cc(C)c(C)c(O)c1	["Cc1cc(C)c(C)c(O)c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	370	1
100383	786-19-6	CCOP(=S)(OCC)SCSc1ccc(Cl)cc1	Carbophenothion	DTXSID7022120	DTXCID002120	DSSTox_Low	CCOP(=S)(OCC)SCSC1C=CC(Cl)=CC=1	InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3	VEDTXTNSFWUXGQ-UHFFFAOYSA-N		0	99657	Schuurmann-Main	4.66	1	378	CCOP(=S)(OCC)SCSC1C=CC(Cl)=CC=1	CCOP(=S)(OCC)SCSc1ccc(Cl)cc1	["CCOP(=S)(OCC)SCSc1ccc(Cl)cc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	378	1
100391	939-27-5	CCc1cc2ccccc2cc1	2-Ethylnaphthalene	DTXSID9061330	DTXCID1048887	Public_High	CCC1C=C2C=CC=CC2=CC=1	InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3	RJTJVVYSTUQWNI-UHFFFAOYSA-N		0	99665	SRC 1992 NonPolar Val	3.76	1	386	CCC1C=C2C=CC=CC2=CC=1	CCc1ccc2ccccc2c1	["CCc1ccc2ccccc2c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	386	1
100406	1194-65-6	N#Cc1c(Cl)cccc1Cl	Dichlobenil	DTXSID5032365	DTXCID3012365	DSSTox_Low	N#CC1C(Cl)=CC=CC=1Cl	InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H	YOYAIZYFCNQIRF-UHFFFAOYSA-N		0	99680	Schuurm-SRC-USDA	2.5	1	400	N#CC1C(Cl)=CC=CC=1Cl	N#Cc1c(Cl)cccc1Cl	["N#Cc1c(Cl)cccc1Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	400	1
100412	1582-09-8	CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	Trifluralin	DTXSID4021395	DTXCID401395	DSSTox_Low	CCCN(CCC)C1C(=CC(=CC=1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3	ZSDSQXJSNMTJDA-UHFFFAOYSA-N		0	99686	Schuurmann-SRC-USDA	4.2	1	406	CCCN(CCC)C1C(=CC(=CC=1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]	["CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]"]	valid	opera_koc	opera_koc/KOC_QR.csv	406	1
100413	1596-84-5	CN(C)NC(=O)CCC(O)=O	Daminozide	DTXSID9020370	DTXCID70370	DSSTox_Low	CN(C)NC(=O)CCC(O)=O	InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)	NOQGZXFMHARMLW-UHFFFAOYSA-N		0	99687	USDA Pest Prop DB	0.95	1	407	CN(C)NC(=O)CCC(O)=O	CN(C)NC(=O)CCC(=O)O	["CN(C)NC(=O)CCC(=O)O"]	valid	opera_koc	opera_koc/KOC_QR.csv	407	1
100428	1861-40-1	CCCCN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	Benfluralin	DTXSID3023899	DTXCID203899	DSSTox_Low	CCCCN(CC)C1C(=CC(=CC=1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3	SMDHCQAYESWHAE-UHFFFAOYSA-N		0	99702	Schuurmann-Main	4.03	1	422	CCCCN(CC)C1C(=CC(=CC=1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]	["CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]"]	valid	opera_koc	opera_koc/KOC_QR.csv	422	1
100431	1912-24-9	CCNc1[n]c(Cl)[n]c(NC(C)C)[n]1	Atrazine	DTXSID9020112	DTXCID90112	DSSTox_Low	CCNC1N=C(Cl)N=C(NC(C)C)N=1	InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)	MXWJVTOOROXGIU-UHFFFAOYSA-N		0	99704	Schuurmann-Main	2.24	1	424	CCNC1N=C(Cl)N=C(NC(C)C)N=1	CCNc1nc(Cl)nc(NC(C)C)n1	["CCNc1nc(Cl)nc(NC(C)C)n1"]	valid	opera_koc	opera_koc/KOC_QR.csv	424	1
100433	1912-26-1	CCNc1[n]c([n]c(Cl)[n]1)N(CC)CC	Trietazine	DTXSID2042488	DTXCID0022488	DSSTox_Low	CCNC1N=C(N=C(Cl)N=1)N(CC)CC	InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14)	HFBWPRKWDIRYNX-UHFFFAOYSA-N		0	99706	Schuurmann-Main	2.76	1	426	CCNC1N=C(N=C(Cl)N=1)N(CC)CC	CCNc1nc(Cl)nc(N(CC)CC)n1	["CCNc1nc(Cl)nc(N(CC)CC)n1"]	valid	opera_koc	opera_koc/KOC_QR.csv	426	1
100435	1918-02-1	Nc1c(Cl)c([n]c(Cl)c1Cl)C(O)=O	Picloram	DTXSID1021160	DTXCID101160	DSSTox_Low	NC1C(Cl)=C(N=C(Cl)C=1Cl)C(O)=O	InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)	NQQVFXUMIDALNH-UHFFFAOYSA-N		0	99708	Schuurmann-Main	1.3	1	428	NC1C(Cl)=C(N=C(Cl)C=1Cl)C(O)=O	Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl	["Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	428	1
100462	2234-13-1	Clc1c2c(c(Cl)c(Cl)c1Cl)c(Cl)c(Cl)c(Cl)c2Cl	Octachloronaphthalene	DTXSID6025800	DTXCID105800	DSSTox_Low	ClC1C2C(=C(Cl)C(Cl)=C(Cl)C=2Cl)C(Cl)=C(Cl)C=1Cl	InChI=1S/C10Cl8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12	RTNLUFLDZOAXIC-UHFFFAOYSA-N		0	99735	Schuurmann-Main	5.89	1	454	ClC1C2C(=C(Cl)C(Cl)=C(Cl)C=2Cl)C(Cl)=C(Cl)C=1Cl	Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl	["Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	454	1
100465	2303-17-5	CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl	Tri-allate	DTXSID5024344	DTXCID804344	DSSTox_Low	CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl	InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3	MWBPRDONLNQCFV-UHFFFAOYSA-N		0	99737	Schuurmann-Main	3.35	1	456	CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl	CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C	["CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C"]	valid	opera_koc	opera_koc/KOC_QR.csv	456	1
100467	2310-17-0	CCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12	Phosalone	DTXSID1024259	DTXCID904259	DSSTox_Low	CCOP(=S)(OCC)SCN1C(=O)OC2=CC(Cl)=CC=C12	InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3	IOUNQDKNJZEDEP-UHFFFAOYSA-N		0	99739	Schuurmann-Main	2.63	1	458	CCOP(=S)(OCC)SCN1C(=O)OC2=CC(Cl)=CC=C12	CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21	["CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21"]	valid	opera_koc	opera_koc/KOC_QR.csv	458	1
100471	2425-06-1	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl	Captafol	DTXSID4020242	DTXCID60242	DSSTox_High	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl	InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2	JHRWWRDRBPCWTF-UHFFFAOYSA-N		0	99743	Schuurmann-Main	3.32	1	462	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl	["O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	462	1
100474	2439-01-2	Cc1cc2[n]c3SC(=O)Sc3[n]c2cc1	Chinomethionate	DTXSID2032342	DTXCID0012342	DSSTox_Low	CC1=CC2=NC3SC(=O)SC=3N=C2C=C1	InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3	FBQQHUGEACOBDN-UHFFFAOYSA-N		0	99745	Schuurmann-Main	3.36	1	464	CC1=CC2=NC3SC(=O)SC=3N=C2C=C1	Cc1ccc2nc3sc(=O)sc3nc2c1	["Cc1ccc2nc3sc(=O)sc3nc2c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	464	1
100480	2603-10-3	COC(=O)Nc1ccccc1	Methyl phenylcarbamate	DTXSID00180674	DTXCID40103165	Public_Medium	COC(=O)NC1C=CC=CC=1	InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)	IAGUPODHENSJEZ-UHFFFAOYSA-N		0	99750	Schuurmann-Main	1.73	1	469	COC(=O)NC1C=CC=CC=1	COC(=O)Nc1ccccc1	["COC(=O)Nc1ccccc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	469	1
100482	2642-98-0	Nc1cc2c3ccccc3ccc2c2ccccc21	6-Chrysenamine	DTXSID70181017	DTXCID80103508	Public_Medium	NC1=CC2C3=CC=CC=C3C=CC=2C2=CC=CC=C21	InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2	KIVUHCNVDWYUNP-UHFFFAOYSA-N		0	99752	Sabljic-Ext	5.21	1	471	NC1=CC2C3=CC=CC=C3C=CC=2C2=CC=CC=C21	Nc1cc2c3ccccc3ccc2c2ccccc12	["Nc1cc2c3ccccc3ccc2c2ccccc12"]	valid	opera_koc	opera_koc/KOC_QR.csv	471	1
100488	2921-88-2	CCOP(=S)(Oc1[n]c(Cl)c(Cl)cc1Cl)OCC	Chlorpyrifos	DTXSID4020458	DTXCID80458	DSSTox_Low	CCOP(=S)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC	InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3	SBPBAQFWLVIOKP-UHFFFAOYSA-N		0	99757	Schuurmann-Main	3.7	1	476	CCOP(=S)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC	CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl	["CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	476	1
100495	3424-82-6	ClC(Cl)=C(c1ccccc1Cl)c1ccc(Cl)cc1	o,p'-DDE	DTXSID4022313	DTXCID302313	DSSTox_Low	ClC(Cl)=C(C1C=CC=CC=1Cl)C1C=CC(Cl)=CC=1	InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H	ZDYJWDIWLRZXDB-UHFFFAOYSA-N		0	99764	USDA Pest Prop DB	5.49	1	483	ClC(Cl)=C(C1C=CC=CC=1Cl)C1C=CC(Cl)=CC=1	ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl	["ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	483	1
100499	3597-91-9	OCc1ccc(cc1)-c1ccccc1	4-Biphenylmethanol	DTXSID5075234	DTXCID3039119	Public_High	OCC1C=CC(=CC=1)C1C=CC=CC=1	InChI=1S/C13H12O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10H2	AXCHZLOJGKSWLV-UHFFFAOYSA-N		0	99768	Schuurmann-Main	2.54	1	487	OCC1C=CC(=CC=1)C1C=CC=CC=1	OCc1ccc(-c2ccccc2)cc1	["OCc1ccc(-c2ccccc2)cc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	487	1
100500	3766-81-2	CCC(C)c1ccccc1OC(=O)NC	Fenobucarb	DTXSID4058077	DTXCID0031845	DSSTox_High	CCC(C)C1=CC=CC=C1OC(=O)NC	InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)	DIRFUJHNVNOBMY-UHFFFAOYSA-N		0	99769	Schuurmann-Main	1.71	1	488	CCC(C)C1=CC=CC=C1OC(=O)NC	CCC(C)c1ccccc1OC(=O)NC	["CCC(C)c1ccccc1OC(=O)NC"]	valid	opera_koc	opera_koc/KOC_QR.csv	488	1
100501	3813-05-6	OC(=O)CN1c2c(Cl)cccc2SC1=O	Benazolin	DTXSID2041620	DTXCID0021620	DSSTox_Low	OC(=O)CN1C2=C(Cl)C=CC=C2SC1=O	InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)	HYJSGOXICXYZGS-UHFFFAOYSA-N		0	99770	Schuurmann-Main	1.52	1	489	OC(=O)CN1C2=C(Cl)C=CC=C2SC1=O	O=C(O)Cn1c(=O)sc2cccc(Cl)c21	["O=C(O)Cn1c(=O)sc2cccc(Cl)c21"]	valid	opera_koc	opera_koc/KOC_QR.csv	489	1
100505	4684-94-0	OC(=O)c1cccc(Cl)[n]1	6-Chloro-2-picolinic acid	DTXSID7040289	DTXCID5020289	DSSTox_High	OC(=O)C1C=CC=C(Cl)N=1	InChI=1S/C6H4ClNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)	ZLKMOIHCHCMSFW-UHFFFAOYSA-N		0	99773	Schuurmann-Main	1.37	1	492	OC(=O)C1C=CC=C(Cl)N=1	O=C(O)c1cccc(Cl)n1	["O=C(O)c1cccc(Cl)n1"]	valid	opera_koc	opera_koc/KOC_QR.csv	492	1
100525	7160-01-2	Cc1ccc(cc1)NC(=O)N(C)C	Urea, N,N-dimethyl-N'-(4-methylphenyl)-	DTXSID60221835	DTXCID90144326	Public_Medium	CC1C=CC(=CC=1)NC(=O)N(C)C	InChI=1S/C10H14N2O/c1-8-4-6-9(7-5-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13)	QTERLAXNZRFFMZ-UHFFFAOYSA-N		0	99793	Schuurmann-Main	1.51	1	512	CC1C=CC(=CC=1)NC(=O)N(C)C	Cc1ccc(NC(=O)N(C)C)cc1	["Cc1ccc(NC(=O)N(C)C)cc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	512	1
100528	7287-19-6	CSc1[n]c(NC(C)C)[n]c(NC(C)C)[n]1	Prometryn	DTXSID4024272	DTXCID704272	DSSTox_Low	CSC1N=C(NC(C)C)N=C(NC(C)C)N=1	InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)	AAEVYOVXGOFMJO-UHFFFAOYSA-N		0	99796	Schuurmann-Main	2.85	1	515	CSC1N=C(NC(C)C)N=C(NC(C)C)N=1	CSc1nc(NC(C)C)nc(NC(C)C)n1	["CSc1nc(NC(C)C)nc(NC(C)C)n1"]	valid	opera_koc	opera_koc/KOC_QR.csv	515	1
100543	13029-08-8	Clc1ccccc1-c1ccccc1Cl	2,2'-Dichlorobiphenyl	DTXSID4044533	DTXCID2024533	DSSTox_Low	ClC1C=CC=CC=1C1C=CC=CC=1Cl	InChI=1S/C12H8Cl2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H	JAYCNKDKIKZTAF-UHFFFAOYSA-N		0	99806	Schuurmann-Main	3.92	1	524	ClC1C=CC=CC=1C1C=CC=CC=1Cl	Clc1ccccc1-c1ccccc1Cl	["Clc1ccccc1-c1ccccc1Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	524	1
100544	13071-79-9	CC(C)(C)SCSP(=S)(OCC)OCC	Terbufos	DTXSID2022254	DTXCID702254	DSSTox_Low	CC(C)(C)SCSP(=S)(OCC)OCC	InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3	XLNZEKHULJKQBA-UHFFFAOYSA-N		0	99807	Schuurmann-Main	2.82	1	525	CC(C)(C)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSC(C)(C)C	["CCOP(=S)(OCC)SCSC(C)(C)C"]	valid	opera_koc	opera_koc/KOC_QR.csv	525	1
100553	13684-56-5	CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1	Desmedipham	DTXSID0034518	DTXCID8014518	DSSTox_Low	CCOC(=O)NC1C=CC=C(C=1)OC(=O)NC1C=CC=CC=1	InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)	WZJZMXBKUWKXTQ-UHFFFAOYSA-N		0	99815	Schuurmann-Main	3.18	1	533	CCOC(=O)NC1C=CC=C(C=1)OC(=O)NC1C=CC=CC=1	CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1	["CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	533	1
100558	15310-01-7	O=C(Nc1ccccc1)c1ccccc1I	Benodanil	DTXSID7041623	DTXCID5021623	DSSTox_Low	O=C(NC1C=CC=CC=1)C1C=CC=CC=1I	InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)	LJOZMWRYMKECFF-UHFFFAOYSA-N		0	99819	USDA Pest Prop DB	2.82	1	537	O=C(NC1C=CC=CC=1)C1C=CC=CC=1I	O=C(Nc1ccccc1)c1ccccc1I	["O=C(Nc1ccccc1)c1ccccc1I"]	valid	opera_koc	opera_koc/KOC_QR.csv	537	1
100562	16672-87-0	OP(O)(=O)CCCl	Ethephon	DTXSID7024085	DTXCID804085	DSSTox_Low	OP(O)(=O)CCCl	InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)	UDPGUMQDCGORJQ-UHFFFAOYSA-N		0	99823	USDA Pest Prop DB	0.0	1	541	OP(O)(=O)CCCl	O=P(O)(O)CCCl	["O=P(O)(O)CCCl"]	valid	opera_koc	opera_koc/KOC_QR.csv	541	1
100590	24691-80-3	Cc1occc1C(=O)Nc1ccccc1	Fenfuram	DTXSID8058035	DTXCID4031803	DSSTox_High	CC1OC=CC=1C(=O)NC1C=CC=CC=1	InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)	JFSPBVWPKOEZCB-UHFFFAOYSA-N		0	99850	USDA Pest Prop DB	2.48	1	567	CC1OC=CC=1C(=O)NC1C=CC=CC=1	Cc1occc1C(=O)Nc1ccccc1	["Cc1occc1C(=O)Nc1ccccc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	567	1
100613	29682-39-1	[O-][N+](=O)c1ccc(Br)c(Cl)c1	1-Bromo-2-chloro-4-nitrobenzene	DTXSID70183839	DTXCID60106330	Public_Medium	[O-][N+](=O)C1C=CC(Br)=C(Cl)C=1	InChI=1S/C6H3BrClNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H	YKSXEJZFIQAUHJ-UHFFFAOYSA-N		0	99870	Schuurmann-Main	2.6	1	587	[O-][N+](=O)C1C=CC(Br)=C(Cl)C=1	O=[N+]([O-])c1ccc(Br)c(Cl)c1	["O=[N+]([O-])c1ccc(Br)c(Cl)c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	587	1
100618	31972-44-8	Cc1cc(ccc1S(C)(=O)=O)OP(=O)(NC(C)C)OCC	Fenamiphos sulfone	DTXSID3037547	DTXCID1017547	DSSTox_Low	CC1=CC(=CC=C1S(C)(=O)=O)OP(=O)(NC(C)C)OCC	InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)	LVNYJXIBJFXIRZ-UHFFFAOYSA-N		0	99874	Schuurmann-Main	1.64	1	591	CC1=CC(=CC=C1S(C)(=O)=O)OP(=O)(NC(C)C)OCC	CCOP(=O)(NC(C)C)Oc1ccc(S(C)(=O)=O)c(C)c1	["CCOP(=O)(NC(C)C)Oc1ccc(S(C)(=O)=O)c(C)c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	591	1
100622	33089-61-1	CN(/C=N/c1ccc(C)cc1C)/C=N/c1ccc(C)cc1C	Amitraz	DTXSID5023871	DTXCID403871	DSSTox_Low	CN(C=NC1C=CC(C)=CC=1C)C=NC1C=CC(C)=CC=1C	InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3	QXAITBQSYVNQDR-UHFFFAOYSA-N		0	99878	Schuurmann-Main	3.0	1	595	CN(C=NC1C=CC(C)=CC=1C)C=NC1C=CC(C)=CC=1C	Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1	["Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	595	1
100623	33222-69-4	Cc1cc(ccc1)OC(N)=O	Carbamic acid, m-tolyl ester	DTXSID10186869	DTXCID00109360	Public_Medium	CC1=CC(=CC=C1)OC(N)=O	InChI=1S/C8H9NO2/c1-6-3-2-4-7(5-6)11-8(9)10/h2-5H,1H3,(H2,9,10)	VTONZKDPQTYHLV-UHFFFAOYSA-N		0	99879	Schuurmann-Main	1.48	1	596	CC1=CC(=CC=C1)OC(N)=O	Cc1cccc(OC(N)=O)c1	["Cc1cccc(OC(N)=O)c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	596	1
100624	33244-86-9	CC(C)(C#C)NC(=O)c1ccccc1	N-(1,1-dimethyl-2-propynyl)benzamide	DTXSID20186895	DTXCID60109386	Public_Medium	CC(C)(C#C)NC(=O)C1C=CC=CC=1	InChI=1S/C12H13NO/c1-4-12(2,3)13-11(14)10-8-6-5-7-9-10/h1,5-9H,2-3H3,(H,13,14)	IZBRKPDCFBAIKG-UHFFFAOYSA-N		0	99880	Schuurmann-Main	1.54	1	597	CC(C)(C#C)NC(=O)C1C=CC=CC=1	C#CC(C)(C)NC(=O)c1ccccc1	["C#CC(C)(C)NC(=O)c1ccccc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	597	1
100627	33820-53-0	CC(C)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O	Isopropalin	DTXSID8024157	DTXCID904157	DSSTox_Low	CC(C)C1=CC(=C(C(=C1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O	InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3	NEKOXWSIMFDGMA-UHFFFAOYSA-N		0	99883	Schuurmann-Main	4.0	1	600	CC(C)C1=CC(=C(C(=C1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O	CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]	["CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]"]	valid	opera_koc	opera_koc/KOC_QR.csv	600	1
100632	34883-43-7	Clc1ccc(cc1)-c1ccccc1Cl	2,4'-Dichlorobiphenyl	DTXSID0022511	DTXCID902511	DSSTox_Low	ClC1C=CC(=CC=1)C1C=CC=CC=1Cl	InChI=1S/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H	UFNIBRDIUNVOMX-UHFFFAOYSA-N		0	99887	Schuur-SRC avg	4.34	1	604	ClC1C=CC(=CC=1)C1C=CC=CC=1Cl	Clc1ccc(-c2ccccc2Cl)cc1	["Clc1ccc(-c2ccccc2Cl)cc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	604	1
100633	35065-27-1	Clc1cc(Cl)c(Cl)cc1-c1cc(Cl)c(Cl)cc1Cl	2,2',4,4',5,5'-Hexachlorobiphenyl	DTXSID2032180	DTXCID0012180	DSSTox_Low	ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl	InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H	MVWHGTYKUMDIHL-UHFFFAOYSA-N		0	99888	SRC 1992 Non-Polar	5.58	1	605	ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl	Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl	["Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	605	1
100636	35400-43-2	CSc1ccc(cc1)OP(=S)(OCC)SCCC	Sulprofos	DTXSID8032675	DTXCID6012675	DSSTox_Low	CSC1=CC=C(C=C1)OP(=S)(OCC)SCCC	InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3	JXHJNEJVUNHLKO-UHFFFAOYSA-N		0	99891	Schuurmann-Main	4.08	1	608	CSC1=CC=C(C=C1)OP(=S)(OCC)SCCC	CCCSP(=S)(OCC)Oc1ccc(SC)cc1	["CCCSP(=S)(OCC)Oc1ccc(SC)cc1"]	valid	opera_koc	opera_koc/KOC_QR.csv	608	1
100639	35694-04-3	Clc1cc(Cl)c(Cl)c(c1)-c1cc(Cl)cc(Cl)c1Cl	2,2',3,3',5,5'-Hexachlorobiphenyl	DTXSID4030045	DTXCID2010045	DSSTox_Low	ClC1C=C(Cl)C(Cl)=C(C=1)C1C=C(Cl)C=C(Cl)C=1Cl	InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H	AJKLKINFZLWHQE-UHFFFAOYSA-N		0	99894	Schuurmann-Main	6.48	1	611	ClC1C=C(Cl)C(Cl)=C(C=1)C1C=C(Cl)C=C(Cl)C=1Cl	Clc1cc(Cl)c(Cl)c(-c2cc(Cl)cc(Cl)c2Cl)c1	["Clc1cc(Cl)c(Cl)c(-c2cc(Cl)cc(Cl)c2Cl)c1"]	valid	opera_koc	opera_koc/KOC_QR.csv	611	1
100640	35694-08-7	Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl	2,2',3,3',4,4',5,5'-Octachlorobiphenyl	DTXSID5074139	DTXCID9039078	Public_High	ClC1=CC(C2C=C(Cl)C(Cl)=C(Cl)C=2Cl)=C(Cl)C(Cl)=C1Cl	InChI=1S/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H	DTMRKGRREZAYAP-UHFFFAOYSA-N		0	99895	Nguyen-Add	6.41	1	612	ClC1=CC(C2C=C(Cl)C(Cl)=C(Cl)C=2Cl)=C(Cl)C(Cl)=C1Cl	Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl	["Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl"]	valid	opera_koc	opera_koc/KOC_QR.csv	612	1

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OPERA organic-carbon partition coefficients

OPERA experimental endpoint data for organic-carbon partition coefficients. Tables provide molecular structures, observed labels, and original partition fields; source predictions remain separately identified.

Part of the Molecular Datasets collection.

Get started

from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-opera_koc", "000_KOC_QR")

Where the data comes from

Original data: https://github.com/kmansouri/OPERA
Original study: OPERA: models for predicting physicochemical properties and environmental fate endpoints
Built on: US EPA curated data (PHYSPROP and others)

Tables

Config	Splits	Rows	Targets
`000_KOC_QR`	train, test	728	`LogKOC` (regression; units not specified)

data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.

Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.

Data quality

experiment: Labels are measured in a lab.
all structures readable: All 728 SMILES were read with RDKit.
15.7% undefined stereo: 15.7% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
723 labeled molecules: 723 molecules have a label. Results on fewer than 1,000 molecules vary a lot between splits.
1 molecule in two sets: The source divides the data into train (544 rows), test (184 rows). Use this division to compare with published results. 1 molecule is in more than one set, which makes test scores look better; remove it from the test set.

Dataset notes

Experimental endpoints are explicitly selected; model consensus and predictions are not targets.
The source's training and test assignment (Tr_1_Tst_0) is the split.
Repository distribution is a combination of historical releases, not necessarily all OPERA 2.9.5 training updates.

License

Dataset-wide license: unspecified. Original source.

Citation

Cite the original study and data source:

OPERA: models for predicting physicochemical properties and environmental fate endpoints

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