Datasets:

liuganghuggingface
/

moldata-opera_bcf

ChemID stringlengths 6 6	CAS stringlengths 7 43	Original_SMILES stringlengths 5 71	preferred_name stringlengths 0 136	dsstox_substance_id stringlengths 13 69	dsstox_compound_id stringlengths 10 71	qc_level stringclasses 5 values	Canonical_QSARr stringlengths 5 67	InChI_Code_QSARr stringlengths 24 153	InChI Key_QSARr stringlengths 27 27	Salt_Solvent stringclasses 4 values	Salt_Solvent_ID stringclasses 4 values	MPID stringlengths 5 29	LogBCF stringlengths 3 18	Tr_1_Tst_0 stringclasses 1 value	source_sdf_record stringlengths 1 3	SMILES_original stringlengths 5 67	SMILES_canonical stringlengths 5 64	structure_key stringlengths 9 68	structure_status stringclasses 1 value	source_dataset stringclasses 1 value	source_table stringclasses 1 value	source_row_first int64 1 626	observation_count int64 1 1
100003	50-31-7	OC(=O)c1c(Cl)c(Cl)ccc1Cl	2,3,6-Trichlorobenzoic acid	DTXSID6040296	DTXCID4020296	DSSTox_Low	OC(=O)C1=C(Cl)C(Cl)=CC=C1Cl	InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)	XZIDTOHMJBOSOX-UHFFFAOYSA-N		0	97936	0.54	1	3	OC(=O)C1=C(Cl)C(Cl)=CC=C1Cl	O=C(O)c1c(Cl)ccc(Cl)c1Cl	["O=C(O)c1c(Cl)ccc(Cl)c1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	3	1
100007	56-23-5	ClC(Cl)(Cl)Cl	Carbon tetrachloride	DTXSID8020250	DTXCID20250	DSSTox_Low	ClC(Cl)(Cl)Cl	InChI=1S/CCl4/c2-1(3,4)5	VZGDMQKNWNREIO-UHFFFAOYSA-N		0	97940	0.87	1	7	ClC(Cl)(Cl)Cl	ClC(Cl)(Cl)Cl	["ClC(Cl)(Cl)Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	7	1
100016	60-29-7	CCOCC	Diethyl ether	DTXSID3021720	DTXCID101720	DSSTox_Low	CCOCC	InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3	RTZKZFJDLAIYFH-UHFFFAOYSA-N		0	97948	0.73	1	15	CCOCC	CCOCC	["CCOCC"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	15	1
100020	62-44-2	CC(=O)Nc1ccc(cc1)OCC	Phenacetin	DTXSID1021116	DTXCID001116	DSSTox_Low	CC(=O)NC1C=CC(=CC=1)OCC	InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)	CPJSUEIXXCENMM-UHFFFAOYSA-N		0	97952	1.48	1	19	CC(=O)NC1C=CC(=CC=1)OCC	CCOc1ccc(NC(C)=O)cc1	["CCOc1ccc(NC(C)=O)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	19	1
100021	62-53-3	Nc1ccccc1	Aniline	DTXSID8020090	DTXCID9090	DSSTox_High	NC1C=CC=CC=1	InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2	PAYRUJLWNCNPSJ-UHFFFAOYSA-N		0	97953	0.21	1	20	NC1C=CC=CC=1	Nc1ccccc1	["Nc1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	20	1
100023	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	97955	-0.3	1	22	COP(=O)(OC=C(Cl)Cl)OC	COP(=O)(OC)OC=C(Cl)Cl	["COP(=O)(OC)OC=C(Cl)Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	22	1
100024	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	97956	0.95	1	23	CNC(=O)OC1C=CC=C2C=CC=CC2=1	CNC(=O)Oc1cccc2ccccc12	["CNC(=O)Oc1cccc2ccccc12"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	23	1
100025	66-81-9	C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1	Cycloheximide	DTXSID6024882	DTXCID204882	DSSTox_Low	CC1CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C)C1	InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)	YPHMISFOHDHNIV-UHFFFAOYSA-N		0	97957	0.45	1	24	CC1CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C)C1	CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1	["CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	24	1
100027	67-68-5	CS(C)=O	Dimethyl sulfoxide	DTXSID2021735	DTXCID401735	DSSTox_Low	CS(C)=O	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	IAZDPXIOMUYVGZ-UHFFFAOYSA-N		0	97959	0.6	1	26	CS(C)=O	CS(C)=O	["CS(C)=O"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	26	1
100037	74-97-5	ClCBr	Bromochloromethane	DTXSID4021503	DTXCID301503	DSSTox_Low	ClCBr	InChI=1S/CH2BrCl/c2-1-3/h1H2	JPOXNPPZZKNXOV-UHFFFAOYSA-N		0	97969	0.6	1	35	ClCBr	ClCBr	["ClCBr"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	35	1
100040	75-25-2	BrC(Br)Br	Bromoform	DTXSID1021374	DTXCID401374	DSSTox_Low	BrC(Br)Br	InChI=1S/CHBr3/c2-1(3)4/h1H	DIKBFYAXUHHXCS-UHFFFAOYSA-N		0	97972	1.13	1	38	BrC(Br)Br	BrC(Br)Br	["BrC(Br)Br"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	38	1
100044	75-98-9	CC(C)(C)C(O)=O	2,2-Dimethylpropanoic acid	DTXSID8026432	DTXCID106432	DSSTox_Low	CC(C)(C)C(O)=O	InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)	IUGYQRQAERSCNH-UHFFFAOYSA-N		0	97976	0.36	1	42	CC(C)(C)C(O)=O	CC(C)(C)C(=O)O	["CC(C)(C)C(=O)O"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	42	1
100050	76-93-7	OC(=O)C(O)(c1ccccc1)c1ccccc1	Benzilic acid	DTXSID0058805	DTXCID9047837	Public_High	OC(=O)C(O)(C1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)	UKXSKSHDVLQNKG-UHFFFAOYSA-N		0	97982	0.26	1	48	OC(=O)C(O)(C1C=CC=CC=1)C1C=CC=CC=1	O=C(O)C(O)(c1ccccc1)c1ccccc1	["O=C(O)C(O)(c1ccccc1)c1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	48	1
100057	78-63-7	CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C	2,5-Dimethyl-2,5-di-(tert-butylperoxy)hexane	DTXSID9025110	DTXCID005110	DSSTox_Low	CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C	InChI=1S/C16H34O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h11-12H2,1-10H3	DMWVYCCGCQPJEA-UHFFFAOYSA-N		0	97988	3.48	1	54	CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C	CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C	["CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	54	1
100061	79-01-6	ClC=C(Cl)Cl	Trichloroethylene	DTXSID0021383	DTXCID901382	DSSTox_Low	ClC=C(Cl)Cl	InChI=1S/C2HCl3/c3-1-2(4)5/h1H	XSTXAVWGXDQKEL-UHFFFAOYSA-N		0	97992	1.2	1	58	ClC=C(Cl)Cl	ClC=C(Cl)Cl	["ClC=C(Cl)Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	58	1
100062	79-27-6	BrC(Br)C(Br)Br	1,1,2,2-Tetrabromoethane	DTXSID1026083	DTXCID206083	DSSTox_Low	BrC(Br)C(Br)Br	InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H	QXSZNDIIPUOQMB-UHFFFAOYSA-N		0	97993	0.74	1	59	BrC(Br)C(Br)Br	BrC(Br)C(Br)Br	["BrC(Br)C(Br)Br"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	59	1
100066	79-94-7	CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1	3,3',5,5'-Tetrabromobisphenol A	DTXSID1026081	DTXCID406081	DSSTox_Low	CC(C)(C1=CC(Br)=C(O)C(Br)=C1)C1=CC(Br)=C(O)C(Br)=C1	InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3	VEORPZCZECFIRK-UHFFFAOYSA-N		0	97997	2.43	1	63	CC(C)(C1=CC(Br)=C(O)C(Br)=C1)C1=CC(Br)=C(O)C(Br)=C1	CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1	["CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	63	1
100067	80-05-7	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1	Bisphenol A	DTXSID7020182	DTXCID30182	DSSTox_High	CC(C)(C1C=CC(O)=CC=1)C1C=CC(O)=CC=1	InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3	IISBACLAFKSPIT-UHFFFAOYSA-N		0	97998	1.64	1	64	CC(C)(C1C=CC(O)=CC=1)C1C=CC(O)=CC=1	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1	["CC(C)(c1ccc(O)cc1)c1ccc(O)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	64	1
100074	82-45-1	Nc1cccc2c1C(=O)c1ccccc1C2=O	1-Aminoanthraquinone	DTXSID2052572	DTXCID9031145	DSSTox_Low	NC1C=CC=C2C=1C(=O)C1C=CC=CC=1C2=O	InChI=1S/C14H9NO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H,15H2	KHUFHLFHOQVFGB-UHFFFAOYSA-N		0	98005	1.98	1	71	NC1C=CC=C2C=1C(=O)C1C=CC=CC=1C2=O	Nc1cccc2c1C(=O)c1ccccc1C2=O	["Nc1cccc2c1C(=O)c1ccccc1C2=O"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	71	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	98016	2.52	1	82	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_bcf	opera_bcf/BCF_QR.csv	82	1
100097	87-83-2	Cc1c(Br)c(Br)c(Br)c(Br)c1Br	Pentabromotoluene	DTXSID3025833	DTXCID205833	DSSTox_Low	CC1C(Br)=C(Br)C(Br)=C(Br)C=1Br	InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3	OZHJEQVYCBTHJT-UHFFFAOYSA-N		0	98028	2.43	1	94	CC1C(Br)=C(Br)C(Br)=C(Br)C=1Br	Cc1c(Br)c(Br)c(Br)c(Br)c1Br	["Cc1c(Br)c(Br)c(Br)c(Br)c1Br"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	94	1
100100	88-06-2	Oc1c(Cl)cc(Cl)cc1Cl	2,4,6-Trichlorophenol	DTXSID5021386	DTXCID501386	DSSTox_High	OC1C(Cl)=CC(Cl)=CC=1Cl	InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H	LINPIYWFGCPVIE-UHFFFAOYSA-N		0	98031	1.94	1	97	OC1C(Cl)=CC(Cl)=CC=1Cl	Oc1c(Cl)cc(Cl)cc1Cl	["Oc1c(Cl)cc(Cl)cc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	97	1
100103	88-72-2	Cc1ccccc1[N+]([O-])=O	2-Nitrotoluene	DTXSID4025791	DTXCID005791	DSSTox_Low	CC1=CC=CC=C1[N+]([O-])=O	InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3	PLAZTCDQAHEYBI-UHFFFAOYSA-N		0	98034	1.26	1	100	CC1=CC=CC=C1[N+]([O-])=O	Cc1ccccc1[N+](=O)[O-]	["Cc1ccccc1[N+](=O)[O-]"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	100	1
100109	88-98-2	OC(=O)C1CC=CCC1C(O)=O		DTXSID80861676	DTXCID80810563		OC(=O)C1CC=CCC1C(O)=O	InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)	ILUAAIDVFMVTAU-UHFFFAOYSA-N		0	98040	0.3	1	106	OC(=O)C1CC=CCC1C(O)=O	O=C(O)C1CC=CCC1C(=O)O	["O=C(O)C1CC=CCC1C(=O)O"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	106	1
100121	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	98052	1.93	1	118	C1=CC=CC2=CC=CC=C21	c1ccc2ccccc2c1	["c1ccc2ccccc2c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	118	1
100125	91-58-7	Clc1cc2ccccc2cc1	2-Chloronaphthalene	DTXSID8023971	DTXCID603971	DSSTox_Low	ClC1C=C2C=CC=CC2=CC=1	InChI=1S/C10H7Cl/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H	CGYGETOMCSJHJU-UHFFFAOYSA-N		0	98056	3.63	1	122	ClC1C=C2C=CC=CC2=CC=1	Clc1ccc2ccccc2c1	["Clc1ccc2ccccc2c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	122	1
100132	92-77-3	Oc1cc2ccccc2cc1C(=O)Nc1ccccc1	3-Hydroxy-2-naphthanilide	DTXSID1052618	DTXCID9031191	DSSTox_Low	OC1=CC2=CC=CC=C2C=C1C(=O)NC1C=CC=CC=1	InChI=1S/C17H13NO2/c19-16-11-13-7-5-4-6-12(13)10-15(16)17(20)18-14-8-2-1-3-9-14/h1-11,19H,(H,18,20)	JFGQHAHJWJBOPD-UHFFFAOYSA-N		0	98063	0.81	1	129	OC1=CC2=CC=CC=C2C=C1C(=O)NC1C=CC=CC=1	O=C(Nc1ccccc1)c1cc2ccccc2cc1O	["O=C(Nc1ccccc1)c1cc2ccccc2cc1O"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	129	1
100139	95-49-8	Cc1ccccc1Cl	2-Chlorotoluene	DTXSID8023977	DTXCID003977	DSSTox_Low	CC1C=CC=CC=1Cl	InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3	IBSQPLPBRSHTTG-UHFFFAOYSA-N		0	98070	1.82	1	136	CC1C=CC=CC=1Cl	Cc1ccccc1Cl	["Cc1ccccc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	136	1
100151	95-82-9	Nc1cc(Cl)ccc1Cl	2,5-Dichloroaniline	DTXSID6024967	DTXCID804967	DSSTox_Low	NC1C=C(Cl)C=CC=1Cl	InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2	AVYGCQXNNJPXSS-UHFFFAOYSA-N		0	98082	1.18	1	148	NC1C=C(Cl)C=CC=1Cl	Nc1cc(Cl)ccc1Cl	["Nc1cc(Cl)ccc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	148	1
100153	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	98084	2.73	1	150	OC1C=C(Cl)C(Cl)=CC=1Cl	Oc1cc(Cl)c(Cl)cc1Cl	["Oc1cc(Cl)c(Cl)cc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	150	1
100155	96-18-4	ClC(CCl)CCl	1,2,3-Trichloropropane	DTXSID9021390	DTXCID401390	DSSTox_Low	ClC(CCl)CCl	InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2	CFXQEHVMCRXUSD-UHFFFAOYSA-N		0	98086	1.11	1	152	ClC(CCl)CCl	ClCC(Cl)CCl	["ClCC(Cl)CCl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	152	1
100160	96-96-8	COc1cc(c(N)cc1)[N+]([O-])=O	4-Methoxy-2-nitroaniline	DTXSID3044750	DTXCID1024750	DSSTox_Low	COC1C=C(C(N)=CC=1)[N+]([O-])=O	InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3	QFMJFXFXQAFGBO-UHFFFAOYSA-N		0	98091	0.85	1	157	COC1C=C(C(N)=CC=1)[N+]([O-])=O	COc1ccc(N)c([N+](=O)[O-])c1	["COc1ccc(N)c([N+](=O)[O-])c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	157	1
100164	98-15-7	FC(F)(F)c1cccc(Cl)c1	3-Chlorobenzotrifluoride	DTXSID4024773	DTXCID104773	DSSTox_Low	FC(F)(F)C1C=C(Cl)C=CC=1	InChI=1S/C7H4ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H	YTCGOUNVIAWCMG-UHFFFAOYSA-N		0	98095	2.35	1	161	FC(F)(F)C1C=C(Cl)C=CC=1	FC(F)(F)c1cccc(Cl)c1	["FC(F)(F)c1cccc(Cl)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	161	1
100167	98-82-8	CC(C)c1ccccc1	Cumene	DTXSID1021827	DTXCID101827	DSSTox_High	CC(C)C1C=CC=CC=1	InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3	RWGFKTVRMDUZSP-UHFFFAOYSA-N		0	98098	1.55	1	164	CC(C)C1C=CC=CC=1	CC(C)c1ccccc1	["CC(C)c1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	164	1
100168	98-83-9	CC(=C)c1ccccc1	alpha-Methylstyrene	DTXSID9025661	DTXCID905661	DSSTox_Low	CC(=C)C1C=CC=CC=1	InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3	XYLMUPLGERFSHI-UHFFFAOYSA-N		0	98099	1.8	1	165	CC(=C)C1C=CC=CC=1	C=C(C)c1ccccc1	["C=C(C)c1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	165	1
100184	100-40-3	C=CC1CC=CCC1	4-Vinylcyclohexene	DTXSID3021437	DTXCID601437	DSSTox_Low	C=CC1CC=CCC1	InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2	BBDKZWKEPDTENS-UHFFFAOYSA-N		0	98115	2.22	1	181	C=CC1CC=CCC1	C=CC1CC=CCC1	["C=CC1CC=CCC1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	181	1
100189	101-14-4	Nc1ccc(Cc2cc(Cl)c(N)cc2)cc1Cl	4,4'-Methylenebis(2-chloroaniline)	DTXSID5020865	DTXCID50865	DSSTox_High	NC1C=CC(CC2=CC(Cl)=C(N)C=C2)=CC=1Cl	InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2	IBOFVQJTBBUKMU-UHFFFAOYSA-N		0	98120	2.24	1	186	NC1C=CC(CC2=CC(Cl)=C(N)C=C2)=CC=1Cl	Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl	["Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	186	1
100193	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	98124	2.5	1	190	C1=CC=CC=C1OC1C=CC=CC=1	c1ccc(Oc2ccccc2)cc1	["c1ccc(Oc2ccccc2)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	190	1
100195	102-70-5	C=CCN(CC=C)CC=C	Triallylamine	DTXSID5026174	DTXCID506174	DSSTox_Low	C=CCN(CC=C)CC=C	InChI=1S/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2	VPYJNCGUESNPMV-UHFFFAOYSA-N		0	98126	0.55	1	192	C=CCN(CC=C)CC=C	C=CCN(CC=C)CC=C	["C=CCN(CC=C)CC=C"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	192	1
100196	102-71-6	OCCN(CCO)CCO	Triethanolamine	DTXSID9021392	DTXCID201392	DSSTox_High	OCCN(CCO)CCO	InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2	GSEJCLTVZPLZKY-UHFFFAOYSA-N		0	98127	0.59	1	193	OCCN(CCO)CCO	OCCN(CCO)CCO	["OCCN(CCO)CCO"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	193	1
100199	103-50-4	C(OCc1ccccc1)c1ccccc1	Dibenzyl ether	DTXSID5025819	DTXCID005819	DSSTox_Low	C(OCC1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2	MHDVGSVTJDSBDK-UHFFFAOYSA-N		0	98130	2.43	1	196	C(OCC1C=CC=CC=1)C1C=CC=CC=1	c1ccc(COCc2ccccc2)cc1	["c1ccc(COCc2ccccc2)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	196	1
100204	105-05-5	CCc1ccc(CC)cc1	1,4-Diethylbenzene	DTXSID4026711	DTXCID706711	DSSTox_Low	CCC1C=CC(CC)=CC=1	InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3	DSNHSQKRULAAEI-UHFFFAOYSA-N		0	98135	2.68	1	201	CCC1C=CC(CC)=CC=1	CCc1ccc(CC)cc1	["CCc1ccc(CC)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	201	1
100217	108-38-3	Cc1cc(C)ccc1	m-Xylene	DTXSID6026298	DTXCID501446	DSSTox_Low	CC1=CC(C)=CC=C1	InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3	IVSZLXZYQVIEFR-UHFFFAOYSA-N		0	98148	1.17	1	214	CC1=CC(C)=CC=C1	Cc1cccc(C)c1	["Cc1cccc(C)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	214	1
100223	108-67-8	Cc1cc(C)cc(C)c1	1,3,5-Trimethylbenzene	DTXSID6026797	DTXCID506797	DSSTox_Low	CC1C=C(C)C=C(C)C=1	InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3	AUHZEENZYGFFBQ-UHFFFAOYSA-N		0	98154	2.27	1	220	CC1C=C(C)C=C(C)C=1	Cc1cc(C)cc(C)c1	["Cc1cc(C)cc(C)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	220	1
100232	109-09-1	Clc1cccc[n]1	2-Chloropyridine	DTXSID8024810	DTXCID304810	DSSTox_Low	ClC1C=CC=CN=1	InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H	OKDGRDCXVWSXDC-UHFFFAOYSA-N		0	98163	1.28	1	229	ClC1C=CC=CN=1	Clc1ccccn1	["Clc1ccccn1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	229	1
100235	110-02-1	c1ccc[s]1	Thiophene	DTXSID8026145	DTXCID006145	DSSTox_Low	C1=CC=CS1	InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H	YTPLMLYBLZKORZ-UHFFFAOYSA-N		0	98166	0.95	1	232	C1=CC=CS1	c1ccsc1	["c1ccsc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	232	1
100236	110-82-7	C1CCCCC1	Cyclohexane	DTXSID4021923	DTXCID701923	DSSTox_Low	C1CCCCC1	InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2	XDTMQSROBMDMFD-UHFFFAOYSA-N		0	98167	1.92	1	233	C1CCCCC1	C1CCCCC1	["C1CCCCC1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	233	1
100239	110-98-5	CC(O)COCC(C)O	1,1'-Oxybis-2-propanol	DTXSID7026863	DTXCID206863	DSSTox_High	CC(O)COCC(C)O	InChI=1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3	AZUXKVXMJOIAOF-UHFFFAOYSA-N		0	98170	0.66	1	236	CC(O)COCC(C)O	CC(O)COCC(C)O	["CC(O)COCC(C)O"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	236	1
100240	111-40-0	NCCNCCN	Diethylenetriamine	DTXSID2025050	DTXCID005050	DSSTox_Low	NCCNCCN	InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2	RPNUMPOLZDHAAY-UHFFFAOYSA-N		0	98171	0.65	1	237	NCCNCCN	NCCNCCN	["NCCNCCN"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	237	1
100245	115-28-6	OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl	Chlorendic acid	DTXSID2020268	DTXCID80268	DSSTox_High	OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl	InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)	DJKGDNKYTKCJKD-UHFFFAOYSA-N		0	98176	0.32	1	242	OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl	O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl	["O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	242	1
100255	118-79-6	Oc1c(Br)cc(Br)cc1Br	2,4,6-Tribromophenol	DTXSID6021959	DTXCID001959	DSSTox_Low	OC1C(Br)=CC(Br)=CC=1Br	InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H	BSWWXRFVMJHFBN-UHFFFAOYSA-N		0	98186	2.71	1	252	OC1C(Br)=CC(Br)=CC=1Br	Oc1c(Br)cc(Br)cc1Br	["Oc1c(Br)cc(Br)cc1Br"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	252	1
100261	119-47-1	CC(C)(C)c1cc(C)cc(Cc2cc(C)cc(c2O)C(C)(C)C)c1O	2,2'-Methylenebis(4-methyl-6-tert-butylphenol)	DTXSID4020870	DTXCID20870	DSSTox_Low	CC(C)(C)C1=CC(C)=CC(CC2=CC(C)=CC(=C2O)C(C)(C)C)=C1O	InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3	KGRVJHAUYBGFFP-UHFFFAOYSA-N		0	98192	2.74	1	258	CC(C)(C)C1=CC(C)=CC(CC2=CC(C)=CC(=C2O)C(C)(C)C)=C1O	Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1	["Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	258	1
100263	119-61-9	O=C(c1ccccc1)c1ccccc1	Benzophenone	DTXSID0021961	DTXCID101961	DSSTox_Low	O=C(C1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H	RWCCWEUUXYIKHB-UHFFFAOYSA-N		0	98194	1.08	1	260	O=C(C1C=CC=CC=1)C1C=CC=CC=1	O=C(c1ccccc1)c1ccccc1	["O=C(c1ccccc1)c1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	260	1
100267	120-54-7	S=C(SSSSC(=S)N1CCCCC1)N1CCCCC1	Tetrasulfane-1,4-diylbis(piperidin-1-ylmethanethione)	DTXSID0044789	DTXCID8024789	DSSTox_Low	S=C(SSSSC(=S)N1CCCCC1)N1CCCCC1	InChI=1S/C12H20N2S6/c15-11(13-7-3-1-4-8-13)17-19-20-18-12(16)14-9-5-2-6-10-14/h1-10H2	VNDRMZTXEFFQDR-UHFFFAOYSA-N		0	98198	1.23	1	264	S=C(SSSSC(=S)N1CCCCC1)N1CCCCC1	S=C(SSSSC(=S)N1CCCCC1)N1CCCCC1	["S=C(SSSSC(=S)N1CCCCC1)N1CCCCC1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	264	1
100268	120-71-8	Cc1ccc(OC)c(N)c1	2-Methoxy-5-methylaniline	DTXSID1020350	DTXCID30350	DSSTox_Low	CC1C=C(N)C(=CC=1)OC	InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3	WXWCDTXEKCVRRO-UHFFFAOYSA-N		0	98199	0.55	1	265	CC1C=C(N)C(=CC=1)OC	COc1ccc(C)cc1N	["COc1ccc(C)cc1N"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	265	1
100269	120-78-5	c1cccc2[s]c([n]c21)SSc1[n]c2ccccc2[s]1	2,2'-Dithiobisbenzothiazole	DTXSID1020146	DTXCID70146	DSSTox_Low	C1=CC=CC2SC(=NC=21)SSC1=NC2C=CC=CC=2S1	InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H	AFZSMODLJJCVPP-UHFFFAOYSA-N		0	98200	1.42	1	266	C1=CC=CC2SC(=NC=21)SSC1=NC2C=CC=CC=2S1	c1ccc2sc(SSc3nc4ccccc4s3)nc2c1	["c1ccc2sc(SSc3nc4ccccc4s3)nc2c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	266	1
100275	121-73-3	[O-][N+](=O)c1cccc(Cl)c1	1-Chloro-3-nitrobenzene	DTXSID4021971	DTXCID401971	DSSTox_Low	[O-][N+](=O)C1C=C(Cl)C=CC=1	InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H	KMAQZIILEGKYQZ-UHFFFAOYSA-N		0	98206	1.89	1	272	[O-][N+](=O)C1C=C(Cl)C=CC=1	O=[N+]([O-])c1cccc(Cl)c1	["O=[N+]([O-])c1cccc(Cl)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	272	1
100299	131-09-9	O=C1c2cc(Cl)ccc2C(=O)c2ccccc12	2-Chloroanthraquinone	DTXSID7049213	DTXCID9029069	DSSTox_Low	O=C1C2C=C(Cl)C=CC=2C(=O)C2C=CC=CC1=2	InChI=1S/C14H7ClO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H	FPKCTSIVDAWGFA-UHFFFAOYSA-N		0	98230	2.28	1	296	O=C1C2C=C(Cl)C=CC=2C(=O)C2C=CC=CC1=2	O=C1c2ccccc2C(=O)c2cc(Cl)ccc21	["O=C1c2ccccc2C(=O)c2cc(Cl)ccc21"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	296	1
100303	132-65-0	c1cccc2[s]c3ccccc3c21	Dibenzothiophene	DTXSID0047741	DTXCID0027725	DSSTox_Low	C1=CC=CC2SC3C=CC=CC=3C=21	InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H	IYYZUPMFVPLQIF-UHFFFAOYSA-N		0	98234	3.05	1	300	C1=CC=CC2SC3C=CC=CC=3C=21	c1ccc2c(c1)sc1ccccc12	["c1ccc2c(c1)sc1ccccc12"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	300	1
100305	134-32-7	Nc1cccc2ccccc21	1-Naphthylamine	DTXSID7020920	DTXCID30920	DSSTox_Low	NC1=CC=CC2C=CC=CC=21	InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2	RUFPHBVGCFYCNW-UHFFFAOYSA-N		0	98236	1.4	1	302	NC1=CC=CC2C=CC=CC=21	Nc1cccc2ccccc12	["Nc1cccc2ccccc12"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	302	1
100308	135-88-6	c1c(ccc2ccccc21)Nc1ccccc1	N-Phenyl-2-naphthylamine	DTXSID4021131	DTXCID601131	DSSTox_Low	C1C(=CC=C2C=CC=CC2=1)NC1C=CC=CC=1	InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H	KEQFTVQCIQJIQW-UHFFFAOYSA-N		0	98239	2.37	1	305	C1C(=CC=C2C=CC=CC2=1)NC1C=CC=CC=1	c1ccc(Nc2ccc3ccccc3c2)cc1	["c1ccc(Nc2ccc3ccccc3c2)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	305	1
100320	226-36-8	c1c2c(ccc3ccccc32)[n]c2c3ccccc3ccc21	Dibenz[a,h]acridine	DTXSID3059761	DTXCID9036725	Public_High	C1C2C3=CC=CC=C3C=CC=2N=C2C3=CC=CC=C3C=CC2=1	InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H	JNCSIWAONQTVCF-UHFFFAOYSA-N		0	98251	2.03	1	317	C1C2C3=CC=CC=C3C=CC=2N=C2C3=CC=CC=C3C=CC2=1	c1ccc2c(c1)ccc1nc3c(ccc4ccccc43)cc12	["c1ccc2c(c1)ccc1nc3c(ccc4ccccc43)cc12"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	317	1
100321	260-94-6	c1c2ccccc2[n]c2ccccc21	Acridine	DTXSID8059766	DTXCID6037433	Public_High	C1=C2C=CC=CC2=NC2=CC=CC=C21	InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H	DZBUGLKDJFMEHC-UHFFFAOYSA-N		0	98252	2.1	1	318	C1=C2C=CC=CC2=NC2=CC=CC=C21	c1ccc2nc3ccccc3cc2c1	["c1ccc2nc3ccccc3cc2c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	318	1
100329	314-40-9	CC1NC(=O)N(C(C)CC)C(=O)C=1Br	Bromacil	DTXSID4022020	DTXCID802020	DSSTox_High	CC1=NC(=O)N(C(C)CC)C(=O)C1Br	InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5,7H,4H2,1-3H3	OSOBMCTWSONQHC-UHFFFAOYSA-N		0	98260	0.51	1	326	CC1=NC(=O)N(C(C)CC)C(=O)C1Br	CCC(C)N1C(=O)N=C(C)C(Br)C1=O	["CCC(C)N1C(=O)N=C(C)C(Br)C1=O"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	326	1
100334	320-60-5	FC(F)(F)c1ccc(Cl)cc1Cl	2,4-Dichlorobenzotrifluoride	DTXSID0047959	DTXCID0027935	DSSTox_Low	FC(F)(F)C1=CC=C(Cl)C=C1Cl	InChI=1S/C7H3Cl2F3/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H	KALSHRGEFLVFHE-UHFFFAOYSA-N		0	98265	3.37	1	328	FC(F)(F)C1=CC=C(Cl)C=C1Cl	FC(F)(F)c1ccc(Cl)cc1Cl	["FC(F)(F)c1ccc(Cl)cc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	328	1
100335	328-84-7	FC(F)(F)c1cc(Cl)c(Cl)cc1	1,2-Dichloro-4-(trifluoromethyl)benzene	DTXSID5027142	DTXCID907142	DSSTox_Low	FC(F)(F)C1C=C(Cl)C(Cl)=CC=1	InChI=1S/C7H3Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H	XILPLWOGHPSJBK-UHFFFAOYSA-N		0	98266	3.18	1	329	FC(F)(F)C1C=C(Cl)C(Cl)=CC=1	FC(F)(F)c1ccc(Cl)c(Cl)c1	["FC(F)(F)c1ccc(Cl)c(Cl)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	329	1
100336	330-54-1	CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1	Diuron	DTXSID0020446	DTXCID00446	DSSTox_Low	CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1	InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)	XMTQQYYKAHVGBJ-UHFFFAOYSA-N		0	98267	1.15	1	330	CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1	CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1	["CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	330	1
100339	461-58-5	NC(=N)NC#N	Cyanoguanidine	DTXSID1020354	DTXCID50354	DSSTox_High	NC(=N)NC#N	InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)	QGBSISYHAICWAH-UHFFFAOYSA-N		0	98270	0.49	1	333	NC(=N)NC#N	N#CNC(=N)N	["N#CNC(=N)N"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	333	1
100346	500-28-7	COP(=S)(Oc1cc(Cl)c(cc1)[N+]([O-])=O)OC	Chlorthion	DTXSID9041784	DTXCID7021784	DSSTox_Low	COP(=S)(OC1C=C(Cl)C(=CC=1)[N+]([O-])=O)OC	InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3	NZNRRXXETLSZRO-UHFFFAOYSA-N		0	98276	1.55	1	338	COP(=S)(OC1C=C(Cl)C(=CC=1)[N+]([O-])=O)OC	COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1	["COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	338	1
100349	504-29-0	Nc1cccc[n]1	2-Aminopyridine	DTXSID0024505	DTXCID404505	DSSTox_Low	NC1=CC=CC=N1	InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)	ICSNLGPSRYBMBD-UHFFFAOYSA-N		0	98279	1.06	1	341	NC1=CC=CC=N1	Nc1ccccn1	["Nc1ccccn1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	341	1
100357	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	98287	0.46	1	349	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_bcf	opera_bcf/BCF_QR.csv	349	1
100361	544-01-4	CC(C)CCOCCC(C)C	Isoamyl ether	DTXSID8052198	DTXCID3030769	DSSTox_Low	CC(C)CCOCCC(C)C	InChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3	AQZGPSLYZOOYQP-UHFFFAOYSA-N		0	98291	2.23	1	353	CC(C)CCOCCC(C)C	CC(C)CCOCCC(C)C	["CC(C)CCOCCC(C)C"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	353	1
100362	544-76-3	CCCCCCCCCCCCCCCC	Hexadecane	DTXSID0027195	DTXCID607195	DSSTox_Low	CCCCCCCCCCCCCCCC	InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3	DCAYPVUWAIABOU-UHFFFAOYSA-N		0	98292	3.7	1	354	CCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCC	["CCCCCCCCCCCCCCCC"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	354	1
100367	577-11-7	[Na+].CCC(COC(=O)CC(C(=O)OCC(CCCC)CC)S([O-])(=O)=O)CCCC	Docusate sodium	DTXSID8022959	DTXCID102959	DSSTox_Low	CCC(COC(=O)CC(C(=O)OCC(CCCC)CC)S(O)(=O)=O)CCCC	InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)	HNSDLXPSAYFUHK-UHFFFAOYSA-N	[Na+]	110	98297	0.97	1	359	CCC(COC(=O)CC(C(=O)OCC(CCCC)CC)S(O)(=O)=O)CCCC	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O	["CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	359	1
100373	591-27-5	Nc1cc(O)ccc1	3-Aminophenol	DTXSID3024497	DTXCID704497	DSSTox_Low	NC1=CC(O)=CC=C1	InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2	CWLKGDAVCFYWJK-UHFFFAOYSA-N		0	98303	1.34	1	365	NC1=CC(O)=CC=C1	Nc1cccc(O)c1	["Nc1cccc(O)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	365	1
100377	606-28-0	COC(=O)c1ccccc1C(=O)c1ccccc1	Methyl o-benzoylbenzoate	DTXSID2060549	DTXCID8042840	Public_High	COC(=O)C1C=CC=CC=1C(=O)C1C=CC=CC=1	InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3	NQSMEZJWJJVYOI-UHFFFAOYSA-N		0	98307	1.15	1	369	COC(=O)C1C=CC=CC=1C(=O)C1C=CC=CC=1	COC(=O)c1ccccc1C(=O)c1ccccc1	["COC(=O)c1ccccc1C(=O)c1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	369	1
100380	609-89-2	[O-][N+](=O)c1cc(Cl)cc(Cl)c1O	Phenol, 2,4-dichloro-6-nitro-	DTXSID00209738	DTXCID50132229	Public_Medium	[O-][N+](=O)C1=CC(Cl)=CC(Cl)=C1O	InChI=1S/C6H3Cl2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H	LYPMXMBQPXPNIQ-UHFFFAOYSA-N		0	98310	1.32	1	371	[O-][N+](=O)C1=CC(Cl)=CC(Cl)=C1O	O=[N+]([O-])c1cc(Cl)cc(Cl)c1O	["O=[N+]([O-])c1cc(Cl)cc(Cl)c1O"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	371	1
100383	611-21-2	Cc1ccccc1NC	Benzenamine, N,2-dimethyl-	DTXSID4060600	DTXCID9042964	Public_High	CC1C=CC=CC=1NC	InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3	GUAWMXYQZKVRCW-UHFFFAOYSA-N		0	98313	0.95	1	374	CC1C=CC=CC=1NC	CNc1ccccc1C	["CNc1ccccc1C"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	374	1
100395	629-25-4	[Na+].CCCCCCCCCCCC([O-])=O	Sodium dodecanoate	DTXSID9044453	DTXCID7024453	DSSTox_Low	CCCCCCCCCCCC(O)=O	InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)	POULHZVOKOAJMA-UHFFFAOYSA-N	[Na+]	110	98325	2.4	1	386	CCCCCCCCCCCC(O)=O	CCCCCCCCCCCC(=O)O	["CCCCCCCCCCCC(=O)O"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	386	1
100408	732-26-3	CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	2,4,6-Tris(tert-butyl)phenol	DTXSID2021311	DTXCID401311	DSSTox_Low	CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C	InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3	PFEFOYRSMXVNEL-UHFFFAOYSA-N		0	98338	4.14	1	399	CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C	CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	["CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	399	1
100421	938-22-7	COc1c(Cl)cc(Cl)c(Cl)c1Cl	2,3,4,6-Tetrachloroanisole	DTXSID80239654	DTXCID30162145	Public_Medium	COC1C(Cl)=CC(Cl)=C(Cl)C=1Cl	InChI=1S/C7H4Cl4O/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3	ITXDBGLYYSJNPK-UHFFFAOYSA-N		0	98350	3.34	1	411	COC1C(Cl)=CC(Cl)=C(Cl)C=1Cl	COc1c(Cl)cc(Cl)c(Cl)c1Cl	["COc1c(Cl)cc(Cl)c(Cl)c1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	411	1
100437	1460-02-2	CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C	1,3,5-Tri-tert-butylbenzene	DTXSID50163255	DTXCID5085746	Public_Medium	CC(C)(C)C1C=C(C=C(C=1)C(C)(C)C)C(C)(C)C	InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3	GUFMBISUSZUUCB-UHFFFAOYSA-N		0	98362	4.36	1	423	CC(C)(C)C1C=C(C=C(C=1)C(C)(C)C)C(C)(C)C	CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1	["CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	423	1
100438	1477-55-0	NCc1cc(CN)ccc1	1,3-Benzenedimethanamine	DTXSID9029649	DTXCID909649	DSSTox_Low	NCC1C=C(CN)C=CC=1	InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2	FDLQZKYLHJJBHD-UHFFFAOYSA-N		0	98363	0.43	1	424	NCC1C=C(CN)C=CC=1	NCc1cccc(CN)c1	["NCc1cccc(CN)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	424	1
100440	1502-22-3	O=C1CCCCC1C1CCCCC=1		DTXSID30870879	DTXCID00818561		O=C1CCCCC1C1CCCCC=1	InChI=1S/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11H,1-5,7-9H2	GVNVAWHJIKLAGL-UHFFFAOYSA-N		0	98365	0.7	1	426	O=C1CCCCC1C1CCCCC=1	O=C1CCCCC1C1=CCCCC1	["O=C1CCCCC1C1=CCCCC1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	426	1
100446	1634-04-4	COC(C)(C)C	Methyl tert-butyl ether	DTXSID3020833	DTXCID30833	DSSTox_Low	COC(C)(C)C	InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3	BZLVMXJERCGZMT-UHFFFAOYSA-N		0	98371	0.18	1	432	COC(C)(C)C	COC(C)(C)C	["COC(C)(C)C"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	432	1
100449	1712-70-5	CC(=C)c1ccc(Cl)cc1	4-Chloro-alpha-methylstyrene	DTXSID40169024	DTXCID5091515	Public_Medium	CC(=C)C1C=CC(Cl)=CC=1	InChI=1S/C9H9Cl/c1-7(2)8-3-5-9(10)6-4-8/h3-6H,1H2,2H3	WQDGTJOEMPEHHL-UHFFFAOYSA-N		0	98374	2.84	1	435	CC(=C)C1C=CC(Cl)=CC=1	C=C(C)c1ccc(Cl)cc1	["C=C(C)c1ccc(Cl)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	435	1
100453	1779-48-2	OP(=O)c1ccccc1	Phenylphosphinic acid	DTXSID0027436	DTXCID601474036	DSSTox_Low	OP(=O)C1C=CC=CC=1	InChI=1S/C6H7O2P/c7-9(8)6-4-2-1-3-5-6/h1-5,9H,(H,7,8)	MLCHBQKMVKNBOV-UHFFFAOYSA-N		0	98378	0.78	1	439	OP(=O)C1C=CC=CC=1	O=[PH](O)c1ccccc1	["O=[PH](O)c1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	439	1
100454	1805-32-9	OCc1cc(Cl)c(Cl)cc1	3,4-Dichlorobenzyl alcohol	DTXSID70170966	DTXCID2093457	Public_Medium	OCC1=CC(Cl)=C(Cl)C=C1	InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2	FVJIUQSKXOYFKG-UHFFFAOYSA-N		0	98379	0.54	1	440	OCC1=CC(Cl)=C(Cl)C=C1	OCc1ccc(Cl)c(Cl)c1	["OCc1ccc(Cl)c(Cl)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	440	1
100457	1836-77-7	[O-][N+](=O)c1ccc(cc1)Oc1c(Cl)cc(Cl)cc1Cl	Chlornitrofen	DTXSID0041775	DTXCID8021775	DSSTox_Low	[O-][N+](=O)C1C=CC(=CC=1)OC1C(Cl)=CC(Cl)=CC=1Cl	InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H	XQNAUQUKWRBODG-UHFFFAOYSA-N		0	98382	3.31	1	443	[O-][N+](=O)C1C=CC(=CC=1)OC1C(Cl)=CC(Cl)=CC=1Cl	O=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1	["O=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	443	1
100460	1910-42-5	[Cl-].[Cl-].C[n+]1ccc(cc1)-c1cc[n+](C)cc1	Paraquat dichloride	DTXSID7024243	DTXCID204243	DSSTox_High	C[N+]1C=CC(=CC=1)C1C=C[N+](C)=CC=1	InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2	INFDPOAKFNIJBF-UHFFFAOYSA-N	[Cl-]	170	98385	0.28	1	446	C[N+]1C=CC(=CC=1)C1C=C[N+](C)=CC=1	C[n+]1ccc(-c2cc[n+](C)cc2)cc1	["C[n+]1ccc(-c2cc[n+](C)cc2)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	446	1
100468	2104-64-5	CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1	EPN	DTXSID7022174	DTXCID102174	DSSTox_Low	CCOP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)C1C=CC=CC=1	InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3	AIGRXSNSLVJMEA-UHFFFAOYSA-N		0	98392	2.97	1	453	CCOP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)C1C=CC=CC=1	CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1	["CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	453	1
100477	2243-62-1	Nc1cccc2c1cccc2N	1,5-Naphthalenediamine	DTXSID3020916	DTXCID90916	DSSTox_Low	NC1C=CC=C2C=1C=CC=C2N	InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2	KQSABULTKYLFEV-UHFFFAOYSA-N		0	98401	0.65	1	461	NC1C=CC=C2C=1C=CC=C2N	Nc1cccc2c(N)cccc12	["Nc1cccc2c(N)cccc12"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	461	1
100481	2463-84-5	COP(=S)(Oc1ccc(cc1Cl)[N+]([O-])=O)OC	Dicapthon	DTXSID0041850	DTXCID8021850	DSSTox_Low	COP(=S)(OC1=CC=C(C=C1Cl)[N+]([O-])=O)OC	InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3	OTKXWJHPGBRXCR-UHFFFAOYSA-N		0	98405	1.89	1	465	COP(=S)(OC1=CC=C(C=C1Cl)[N+]([O-])=O)OC	COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl	["COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	465	1
100489	2597-03-7	CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1	Phenthoate	DTXSID6042280	DTXCID4022280	DSSTox_Low	CCOC(=O)C(SP(=S)(OC)OC)C1C=CC=CC=1	InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3	XAMUDJHXFNRLCY-UHFFFAOYSA-N		0	98412	1.69	1	472	CCOC(=O)C(SP(=S)(OC)OC)C1C=CC=CC=1	CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1	["CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	472	1
100490	2631-40-5	CNC(=O)Oc1ccccc1C(C)C	Isoprocarb	DTXSID6042072	DTXCID4022072	DSSTox_Low	CNC(=O)OC1C=CC=CC=1C(C)C	InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)	QBSJMKIUCUGGNG-UHFFFAOYSA-N		0	98413	0.95	1	473	CNC(=O)OC1C=CC=CC=1C(C)C	CNC(=O)Oc1ccccc1C(C)C	["CNC(=O)Oc1ccccc1C(C)C"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	473	1
100494	2668-47-5	CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1ccccc1	[1,1'-Biphenyl]-4-ol, 3,5-bis(1,1-dimethylethyl)-	DTXSID7062582	DTXCID8037544	Public_High	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C1C=CC=CC=1	InChI=1S/C20H26O/c1-19(2,3)16-12-15(14-10-8-7-9-11-14)13-17(18(16)21)20(4,5)6/h7-13,21H,1-6H3	JIEWQZNTUPWNMX-UHFFFAOYSA-N		0	98417	3.78	1	477	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C1C=CC=CC=1	CC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)c1O	["CC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)c1O"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	477	1
100498	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	98420	3.18	1	480	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_bcf	opera_bcf/BCF_QR.csv	480	1
100502	3268-87-9	Clc1c2Oc3c(Oc2c(Cl)c(Cl)c1Cl)c(Cl)c(Cl)c(Cl)c3Cl	Octachlorodibenzo-p-dioxin	DTXSID4025799	DTXCID205799	DSSTox_Low	ClC1C2OC3C(OC=2C(Cl)=C(Cl)C=1Cl)=C(Cl)C(Cl)=C(Cl)C=3Cl	InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10	FOIBFBMSLDGNHL-UHFFFAOYSA-N		0	98424	3.12	1	484	ClC1C2OC3C(OC=2C(Cl)=C(Cl)C=1Cl)=C(Cl)C(Cl)=C(Cl)C=3Cl	Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2	["Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	484	1
100506	3389-71-7	ClC1(Cl)C2(Cl)C=CC1(Cl)C(Cl)=C2Cl		DTXSID00875710	DTXCID401013830		ClC1(Cl)C2(Cl)C=CC1(Cl)C(Cl)=C2Cl	InChI=1S/C7H2Cl6/c8-3-4(9)6(11)2-1-5(3,10)7(6,12)13/h1-2H	IHAXIFZOERJWDF-UHFFFAOYSA-N		0	98428	3.81	1	488	ClC1(Cl)C2(Cl)C=CC1(Cl)C(Cl)=C2Cl	ClC1=C(Cl)C2(Cl)C=CC1(Cl)C2(Cl)Cl	["ClC1=C(Cl)C2(Cl)C=CC1(Cl)C2(Cl)Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	488	1
100521	5124-25-4	[O-][N+](=O)c1cc(ccc1Nc1ccccc1)S(=O)(=O)Nc1ccccc1	C.I.Disperse Yellow 42	DTXSID8052148	DTXCID3030717	DSSTox_Low	[O-][N+](=O)C1=CC(=CC=C1NC1C=CC=CC=1)S(=O)(=O)NC1C=CC=CC=1	InChI=1S/C18H15N3O4S/c22-21(23)18-13-16(26(24,25)20-15-9-5-2-6-10-15)11-12-17(18)19-14-7-3-1-4-8-14/h1-13,19-20H	BBFRYSKTTHYWQZ-UHFFFAOYSA-N		0	98440	1.61	1	499	[O-][N+](=O)C1=CC(=CC=C1NC1C=CC=CC=1)S(=O)(=O)NC1C=CC=CC=1	O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccccc1	["O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	499	1

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OPERA bioconcentration factors

OPERA experimental endpoint data for bioconcentration factors. 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_bcf", "000_BCF_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_BCF_QR`	train, test	625	`LogBCF` (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.
0.1% unreadable: 1 row of 626 have a SMILES that RDKit cannot read; they are left out of the processed table.
12.5% undefined stereo: 12.5% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
624 labeled molecules: 624 molecules have a label. Results on fewer than 1,000 molecules vary a lot between splits.
source split: train / test: The source divides the data into train (469 rows), test (156 rows). Use this division to compare with published results.

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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