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
100012	57-74-9\|5103-71-9	ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl	Chlordane\|cis-Chlordane	DTXSID7020267\|DTXSID6038326	DTXCID0028117\|DTXCID90809620	DSSTox_High	ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl	InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2	BIWJNBZANLAXMG-UHFFFAOYSA-N		0	97944\|98439\|98457	4.35333333333333	1	11	ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl	ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl	["ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	11	1
100015	59-50-7	Cc1cc(O)ccc1Cl	4-Chloro-3-methylphenol	DTXSID4021717	DTXCID601717	DSSTox_Low	CC1C=C(O)C=CC=1Cl	InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3	CFKMVGJGLGKFKI-UHFFFAOYSA-N		0	97947	0.93	1	14	CC1C=C(O)C=CC=1Cl	Cc1cc(O)ccc1Cl	["Cc1cc(O)ccc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	14	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
100031	71-43-2	c1ccccc1	Benzene	DTXSID3039242	DTXCID20135	DSSTox_Low	C1C=CC=CC=1	InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H	UHOVQNZJYSORNB-UHFFFAOYSA-N		0	97963	0.63	1	30	C1C=CC=CC=1	c1ccccc1	["c1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	30	1
100034	72-43-5	COc1ccc(cc1)C(c1ccc(cc1)OC)C(Cl)(Cl)Cl	Methoxychlor	DTXSID9020827	DTXCID30827	DSSTox_Low	COC1C=CC(=CC=1)C(C1C=CC(=CC=1)OC)C(Cl)(Cl)Cl	InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3	IAKOZHOLGAGEJT-UHFFFAOYSA-N		0	97966	2.5	1	32	COC1C=CC(=CC=1)C(C1C=CC(=CC=1)OC)C(Cl)(Cl)Cl	COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1	["COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	32	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
100058	78-79-5	CC(=C)C=C	Isoprene	DTXSID2020761	DTXCID20761	DSSTox_Low	CC(=C)C=C	InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3	RRHGJUQNOFWUDK-UHFFFAOYSA-N		0	97989	1.3	1	55	CC(=C)C=C	C=CC(=C)C	["C=CC(=C)C"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	55	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
100063	79-34-5	ClC(Cl)C(Cl)Cl	1,1,2,2-Tetrachloroethane	DTXSID7021318	DTXCID201318	DSSTox_Low	ClC(Cl)C(Cl)Cl	InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H	QPFMBZIOSGYJDE-UHFFFAOYSA-N		0	97994	1.11	1	60	ClC(Cl)C(Cl)Cl	ClC(Cl)C(Cl)Cl	["ClC(Cl)C(Cl)Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	60	1
100065	79-92-5	CC1(C)C2CC(CC2)C1=C	Camphene	DTXSID8026488	DTXCID006488	DSSTox_High	CC1(C)C2CC(CC2)C1=C	InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3	CRPUJAZIXJMDBK-UHFFFAOYSA-N		0	97996	2.98	1	62	CC1(C)C2CC(CC2)C1=C	C=C1C2CCC(C2)C1(C)C	["C=C1C2CCC(C2)C1(C)C"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	62	1
100070	81-16-3	Nc1ccc2ccccc2c1S(O)(=O)=O	2-Amino-1-naphthalenesulfonic acid	DTXSID7020922	DTXCID90922	DSSTox_Low	NC1=CC=C2C=CC=CC2=C1S(O)(=O)=O	InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)	GWIAAIUASRVOIA-UHFFFAOYSA-N		0	98001	0.78	1	67	NC1=CC=C2C=CC=CC2=C1S(O)(=O)=O	Nc1ccc2ccccc2c1S(=O)(=O)O	["Nc1ccc2ccccc2c1S(=O)(=O)O"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	67	1
100072	82-05-3	O=C1c2cccc3cccc(c32)-c2ccccc21	Benz[de]anthracen-7-one	DTXSID8052566	DTXCID5031139	DSSTox_Low	O=C1C2=CC=CC3=CC=CC(=C32)C2=CC=CC=C21	InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H	HUKPVYBUJRAUAG-UHFFFAOYSA-N		0	98003	2.09	1	69	O=C1C2=CC=CC3=CC=CC(=C32)C2=CC=CC=C21	O=C1c2ccccc2-c2cccc3cccc1c23	["O=C1c2ccccc2-c2cccc3cccc1c23"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	69	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
100084	85-01-8	c1cc2ccccc2c2ccccc21	Phenanthrene	DTXSID6024254	DTXCID904254	DSSTox_Low	C1=CC2C=CC=CC=2C2C=CC=CC=21	InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H	YNPNZTXNASCQKK-UHFFFAOYSA-N		0	98015	3.4	1	81	C1=CC2C=CC=CC=2C2C=CC=CC=21	c1ccc2c(c1)ccc1ccccc12	["c1ccc2c(c1)ccc1ccccc12"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	81	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
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
100112	89-63-4	Nc1ccc(Cl)cc1[N+]([O-])=O	4-Chloro-2-nitroaniline	DTXSID4030384	DTXCID2010384	DSSTox_Low	NC1C=CC(Cl)=CC=1[N+]([O-])=O	InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2	PBGKNXWGYQPUJK-UHFFFAOYSA-N		0	98043	1.04	1	109	NC1C=CC(Cl)=CC=1[N+]([O-])=O	Nc1ccc(Cl)cc1[N+](=O)[O-]	["Nc1ccc(Cl)cc1[N+](=O)[O-]"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	109	1
100113	89-69-0	[O-][N+](=O)c1cc(Cl)c(Cl)cc1Cl	2,4,5-Trichloronitrobenzene	DTXSID5026203	DTXCID206203	DSSTox_Low	[O-][N+](=O)C1=CC(Cl)=C(Cl)C=C1Cl	InChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H	IBRBMZRLVYKVRF-UHFFFAOYSA-N		0	98044	1.84	1	110	[O-][N+](=O)C1=CC(Cl)=C(Cl)C=C1Cl	O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl	["O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	110	1
100119	90-94-8	CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C	Michler's ketone	DTXSID2020894	DTXCID80894	DSSTox_Low	CN(C)C1C=CC(=CC=1)C(=O)C1C=CC(=CC=1)N(C)C	InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3	VVBLNCFGVYUYGU-UHFFFAOYSA-N		0	98050	1.45	1	116	CN(C)C1C=CC(=CC=1)C(=O)C1C=CC(=CC=1)N(C)C	CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1	["CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	116	1
100123	91-23-6	COc1ccccc1[N+]([O-])=O	1-Methoxy-2-nitrobenzene	DTXSID3020962	DTXCID70962	DSSTox_Low	COC1C=CC=CC=1[N+]([O-])=O	InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3	CFBYEGUGFPZCNF-UHFFFAOYSA-N		0	98054	0.7	1	120	COC1C=CC=CC=1[N+]([O-])=O	COc1ccccc1[N+](=O)[O-]	["COc1ccccc1[N+](=O)[O-]"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	120	1
100129	92-52-4	c1ccccc1-c1ccccc1	Biphenyl	DTXSID4020161	DTXCID60161	DSSTox_Low	C1=CC=CC=C1C1C=CC=CC=1	InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H	ZUOUZKKEUPVFJK-UHFFFAOYSA-N		0	98060	2.64	1	126	C1=CC=CC=C1C1C=CC=CC=1	c1ccc(-c2ccccc2)cc1	["c1ccc(-c2ccccc2)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	126	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
100136	95-16-9	c1[n]c2ccccc2[s]1	Benzothiazole	DTXSID7024586	DTXCID204586	DSSTox_Low	C1=NC2=CC=CC=C2S1	InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H	IOJUPLGTWVMSFF-UHFFFAOYSA-N		0	98067	0.88	1	133	C1=NC2=CC=CC=C2S1	c1ccc2scnc2c1	["c1ccc2scnc2c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	133	1
100137	95-47-6	Cc1ccccc1C	o-Xylene	DTXSID3021807	DTXCID501807	DSSTox_Low	CC1C=CC=CC=1C	InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3	CTQNGGLPUBDAKN-UHFFFAOYSA-N		0	98068	1.15	1	134	CC1C=CC=CC=1C	Cc1ccccc1C	["Cc1ccccc1C"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	134	1
100143	95-57-8	Oc1ccccc1Cl	2-Chlorophenol	DTXSID5021544	DTXCID901544	DSSTox_Low	OC1=CC=CC=C1Cl	InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H	ISPYQTSUDJAMAB-UHFFFAOYSA-N		0	98074	1.35	1	140	OC1=CC=CC=C1Cl	Oc1ccccc1Cl	["Oc1ccccc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	140	1
100152	95-94-3	Clc1cc(Cl)c(Cl)cc1Cl	1,2,4,5-Tetrachlorobenzene	DTXSID7024320	DTXCID604320	DSSTox_Low	ClC1C=C(Cl)C(Cl)=CC=1Cl	InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H	JHBKHLUZVFWLAG-UHFFFAOYSA-N		0	98083	3.44	1	149	ClC1C=C(Cl)C(Cl)=CC=1Cl	Clc1cc(Cl)c(Cl)cc1Cl	["Clc1cc(Cl)c(Cl)cc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	149	1
100156	96-29-7	CCC(C)=NO	2-Butanone oxime	DTXSID1021821	DTXCID701821	DSSTox_Low	CCC(C)=NO	InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3	WHIVNJATOVLWBW-UHFFFAOYSA-N		0	98087	0.7	1	153	CCC(C)=NO	CCC(C)=NO	["CCC(C)=NO"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	153	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
100165	98-54-4	CC(C)(C)c1ccc(O)cc1	4-tert-Butylphenol	DTXSID1020221	DTXCID90221	DSSTox_Low	CC(C)(C)C1C=CC(O)=CC=1	InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3	QHPQWRBYOIRBIT-UHFFFAOYSA-N		0	98096	1.83	1	162	CC(C)(C)C1C=CC(O)=CC=1	CC(C)(C)c1ccc(O)cc1	["CC(C)(C)c1ccc(O)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	162	1
100176	99-71-8	CCC(C)c1ccc(O)cc1	4-(Butan-2-yl)phenol	DTXSID7022332	DTXCID502332	DSSTox_Low	CC(CC)C1C=CC(O)=CC=1	InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3	ZUTYZAFDFLLILI-UHFFFAOYSA-N		0	98107	1.31	1	173	CC(CC)C1C=CC(O)=CC=1	CCC(C)c1ccc(O)cc1	["CCC(C)c1ccc(O)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	173	1
100179	100-01-6	Nc1ccc(cc1)[N+]([O-])=O	4-Nitroaniline	DTXSID8020961	DTXCID40961	DSSTox_Low	NC1=CC=C(C=C1)[N+]([O-])=O	InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2	TYMLOMAKGOJONV-UHFFFAOYSA-N		0	98110	0.6	1	176	NC1=CC=C(C=C1)[N+]([O-])=O	Nc1ccc([N+](=O)[O-])cc1	["Nc1ccc([N+](=O)[O-])cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	176	1
100181	100-17-4	COc1ccc(cc1)[N+]([O-])=O	p-Nitroanisole	DTXSID9059208	DTXCID5032448	Public_High	COC1C=CC(=CC=1)[N+]([O-])=O	InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3	BNUHAJGCKIQFGE-UHFFFAOYSA-N		0	98112	1.08	1	178	COC1C=CC(=CC=1)[N+]([O-])=O	COc1ccc([N+](=O)[O-])cc1	["COc1ccc([N+](=O)[O-])cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	178	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
100187	100-61-8	CNc1ccccc1	N-Methylaniline	DTXSID9021841	DTXCID301841	DSSTox_Low	CNC1C=CC=CC=1	InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3	AFBPFSWMIHJQDM-UHFFFAOYSA-N		0	98118	1.0	1	184	CNC1C=CC=CC=1	CNc1ccccc1	["CNc1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	184	1
100192	101-81-5	C(c1ccccc1)c1ccccc1	Diphenylmethane	DTXSID1041891	DTXCID9021891	DSSTox_Low	C(C1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2	CZZYITDELCSZES-UHFFFAOYSA-N		0	98123	2.94	1	189	C(C1C=CC=CC=1)C1C=CC=CC=1	c1ccc(Cc2ccccc2)cc1	["c1ccc(Cc2ccccc2)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	189	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
100200	103-69-5	CCNc1ccccc1	N-Ethylaniline	DTXSID1025271	DTXCID405271	DSSTox_Low	CCNC1C=CC=CC=1	InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3	OJGMBLNIHDZDGS-UHFFFAOYSA-N		0	98131	1.11	1	197	CCNC1C=CC=CC=1	CCNc1ccccc1	["CCNc1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	197	1
100201	103-83-3	CN(C)Cc1ccccc1	N,N-Dimethylbenzylamine	DTXSID8021854	DTXCID801854	DSSTox_Low	CN(C)CC1C=CC=CC=1	InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3	XXBDWLFCJWSEKW-UHFFFAOYSA-N		0	98132	1.15	1	198	CN(C)CC1C=CC=CC=1	CN(C)Cc1ccccc1	["CN(C)Cc1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	198	1
100203	104-88-1	O=Cc1ccc(Cl)cc1	4-Chlorobenzaldehyde	DTXSID2021860	DTXCID501860	DSSTox_Low	O=CC1C=CC(Cl)=CC=1	InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H	AVPYQKSLYISFPO-UHFFFAOYSA-N		0	98134	0.32	1	200	O=CC1C=CC(Cl)=CC=1	O=Cc1ccc(Cl)cc1	["O=Cc1ccc(Cl)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	200	1
100205	105-06-6	C=Cc1ccc(cc1)C=C	1,4-Divinylbenzene	DTXSID2033863	DTXCID0013863	DSSTox_High	C=CC1C=CC(=CC=1)C=C	InChI=1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h3-8H,1-2H2	WEERVPDNCOGWJF-UHFFFAOYSA-N		0	98136	2.48	1	202	C=CC1C=CC(=CC=1)C=C	C=Cc1ccc(C=C)cc1	["C=Cc1ccc(C=C)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	202	1
100208	106-42-3	Cc1ccc(C)cc1	p-Xylene	DTXSID2021868	DTXCID701868	DSSTox_Low	CC1C=CC(C)=CC=1	InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3	URLKBWYHVLBVBO-UHFFFAOYSA-N		0	98139	1.17	1	205	CC1C=CC(C)=CC=1	Cc1ccc(C)cc1	["Cc1ccc(C)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	205	1
100213	106-93-4	BrCCBr	1,2-Dibromoethane	DTXSID3020415	DTXCID10415	DSSTox_Low	BrCCBr	InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2	PAAZPARNPHGIKF-UHFFFAOYSA-N		0	98144	1.18	1	210	BrCCBr	BrCCBr	["BrCCBr"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	210	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
100224	108-70-3	Clc1cc(Cl)cc(Cl)c1	1,3,5-Trichlorobenzene	DTXSID8026195	DTXCID506195	DSSTox_High	ClC1C=C(Cl)C=C(Cl)C=1	InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H	XKEFYDZQGKAQCN-UHFFFAOYSA-N		0	98155	2.97	1	221	ClC1C=C(Cl)C=C(Cl)C=1	Clc1cc(Cl)cc(Cl)c1	["Clc1cc(Cl)cc(Cl)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	221	1
100231	108-95-2	Oc1ccccc1	Phenol	DTXSID5021124	DTXCID501124	DSSTox_Low	OC1C=CC=CC=1	InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H	ISWSIDIOOBJBQZ-UHFFFAOYSA-N		0	98162	1.24	1	228	OC1C=CC=CC=1	Oc1ccccc1	["Oc1ccccc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	228	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
100237	110-85-0	C1CNCCN1	Piperazine	DTXSID1021164	DTXCID701164	DSSTox_High	C1CNCCN1	InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2	GLUUGHFHXGJENI-UHFFFAOYSA-N		0	98168	0.59	1	234	C1CNCCN1	C1CNCCN1	["C1CNCCN1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	234	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
100257	118-91-2	OC(=O)c1ccccc1Cl	2-Chlorobenzoic acid	DTXSID4024771	DTXCID304771	DSSTox_High	OC(=O)C1=CC=CC=C1Cl	InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)	IKCLCGXPQILATA-UHFFFAOYSA-N		0	98188	1.0	1	254	OC(=O)C1=CC=CC=C1Cl	O=C(O)c1ccccc1Cl	["O=C(O)c1ccccc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	254	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
100279	122-14-5	Cc1cc(ccc1[N+]([O-])=O)OP(=S)(OC)OC	Fenitrothion	DTXSID4032613	DTXCID2012613	DSSTox_Low	CC1=CC(=CC=C1[N+]([O-])=O)OP(=S)(OC)OC	InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3	ZNOLGFHPUIJIMJ-UHFFFAOYSA-N		0	98210	1.95	1	276	CC1=CC(=CC=C1[N+]([O-])=O)OP(=S)(OC)OC	COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1	["COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	276	1
100291	127-20-8	[Na+].CC(Cl)(Cl)C([O-])=O	Dalapon-sodium	DTXSID5024001	DTXCID804001	DSSTox_Low	CC(Cl)(Cl)C(O)=O	InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)	NDUPDOJHUQKPAG-UHFFFAOYSA-N	[Na+]	110	98222	0.86	1	288	CC(Cl)(Cl)C(O)=O	CC(Cl)(Cl)C(=O)O	["CC(Cl)(Cl)C(=O)O"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	288	1
100292	127-27-5	C[C@]12CCC[C@](C)([C@@H]1CCC1=C[C@@](C)(CC[C@H]21)C=C)C(O)=O	alpha-Pimaricacid	DTXSID80858728	DTXCID30809462	DSSTox_High	CC12CCCC(C)(C1CCC1=CC(C)(CCC21)C=C)C(O)=O	InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)	MHVJRKBZMUDEEV-UHFFFAOYSA-N		0	98223	1.92	1	289	CC12CCCC(C)(C1CCC1=CC(C)(CCC21)C=C)C(O)=O	C=CC1(C)C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1	["C=CC1(C)C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	289	1
100293	127-68-4	[Na+].[O-][N+](=O)c1cc(ccc1)S([O-])(=O)=O	Sodium 3-nitrobenzenesulfonate	DTXSID2027048	DTXCID107048	DSSTox_Low	[O-][N+](=O)C1=CC(=CC=C1)S(O)(=O)=O	InChI=1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)	ONMOULMPIIOVTQ-UHFFFAOYSA-N	[Na+]	110	98224	0.7	1	290	[O-][N+](=O)C1=CC(=CC=C1)S(O)(=O)=O	O=[N+]([O-])c1cccc(S(=O)(=O)O)c1	["O=[N+]([O-])c1cccc(S(=O)(=O)O)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	290	1
100295	128-37-0	Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	Butylated hydroxytoluene	DTXSID2020216	DTXCID20216	DSSTox_Low	CC1C=C(C(O)=C(C=1)C(C)(C)C)C(C)(C)C	InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3	NLZUEZXRPGMBCV-UHFFFAOYSA-N		0	98226	3.03	1	292	CC1C=C(C(O)=C(C=1)C(C)(C)C)C(C)(C)C	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	["Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	292	1
100297	129-43-1	Oc1cccc2c1C(=O)c1ccccc1C2=O	1-Hydroxyanthraquinone	DTXSID1020722	DTXCID70722	DSSTox_Low	OC1C=CC=C2C=1C(=O)C1C=CC=CC=1C2=O	InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H	BTLXPCBPYBNQNR-UHFFFAOYSA-N		0	98228	2.25	1	294	OC1C=CC=C2C=1C(=O)C1C=CC=CC=1C2=O	O=C1c2ccccc2C(=O)c2c(O)cccc21	["O=C1c2ccccc2C(=O)c2c(O)cccc21"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	294	1
100300	131-52-2	[Na+].[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	Sodium pentachlorophenate	DTXSID4040264	DTXCID2020264	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	[Na+]	110	98231	2.78	1	297	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_bcf	opera_bcf/BCF_QR.csv	297	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
100315	149-30-4	Sc1[n]c2ccccc2[s]1	2-Mercaptobenzothiazole	DTXSID1020807	DTXCID90807	DSSTox_High	SC1=NC2C=CC=CC=2S1	InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)	YXIWHUQXZSMYRE-UHFFFAOYSA-N		0	98246	0.9	1	312	SC1=NC2C=CC=CC=2S1	Sc1nc2ccccc2s1	["Sc1nc2ccccc2s1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	312	1
100319	225-11-6	c1c2c3ccccc3ccc2[n]c2ccccc21	Benz[a]acridine	DTXSID9075371	DTXCID0036710	Public_High	C1=C2C3=CC=CC=C3C=CC2=NC2=CC=CC=C21	InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H	JEGZRTMZYUDVBF-UHFFFAOYSA-N		0	98250	2.02	1	316	C1=C2C3=CC=CC=C3C=CC2=NC2=CC=CC=C21	c1ccc2nc3ccc4ccccc4c3cc2c1	["c1ccc2nc3ccc4ccccc4c3cc2c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	316	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
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
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
100348	504-24-5	Nc1cc[n]cc1	4-Aminopyridine	DTXSID0023870	DTXCID003870	DSSTox_Low	NC1C=CN=CC=1	InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)	NUKYPUAOHBNCPY-UHFFFAOYSA-N		0	98278	0.66	1	340	NC1C=CN=CC=1	Nc1ccncc1	["Nc1ccncc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	340	1
100350	510-15-6	CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	Chlorobenzilate	DTXSID9020299	DTXCID70299	DSSTox_Low	CCOC(=O)C(O)(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1	InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3	RAPBNVDSDCTNRC-UHFFFAOYSA-N		0	98280	2.68	1	342	CCOC(=O)C(O)(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1	CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	["CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	342	1
100360	542-18-7	ClC1CCCCC1	Chlorocyclohexane	DTXSID3052193	DTXCID8030764	DSSTox_High	ClC1CCCCC1	InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2	UNFUYWDGSFDHCW-UHFFFAOYSA-N		0	98290	2.34	1	352	ClC1CCCCC1	ClC1CCCCC1	["ClC1CCCCC1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	352	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
100366	576-24-9	Oc1cccc(Cl)c1Cl	2,3-Dichlorophenol	DTXSID7025001	DTXCID905001	DSSTox_Low	OC1=CC=CC(Cl)=C1Cl	InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H	UMPSXRYVXUPCOS-UHFFFAOYSA-N		0	98296	1.13	1	358	OC1=CC=CC(Cl)=C1Cl	Oc1cccc(Cl)c1Cl	["Oc1cccc(Cl)c1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	358	1
100370	583-39-1	S=C1Nc2ccccc2N1	2-Mercaptobenzimidazole	DTXSID9025536	DTXCID805536	DSSTox_Low	S=C1NC2=CC=CC=C2N1	InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)	YHMYGUUIMTVXNW-UHFFFAOYSA-N		0	98300	0.41	1	362	S=C1NC2=CC=CC=C2N1	S=c1[nH]c2ccccc2[nH]1	["S=c1[nH]c2ccccc2[nH]1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	362	1
100374	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	98304	1.91	1	366	OC1C=C(Cl)C=C(Cl)C=1	Oc1cc(Cl)cc(Cl)c1	["Oc1cc(Cl)cc(Cl)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	366	1
100404	680-31-9	CN(C)P(=O)(N(C)C)N(C)C	Hexamethylphosphoramide	DTXSID6020694	DTXCID60694	DSSTox_High	CN(C)P(=O)(N(C)C)N(C)C	InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3	GNOIPBMMFNIUFM-UHFFFAOYSA-N		0	98334	-0.3	1	395	CN(C)P(=O)(N(C)C)N(C)C	CN(C)P(=O)(N(C)C)N(C)C	["CN(C)P(=O)(N(C)C)N(C)C"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	395	1
100405	696-44-6	Cc1cccc(c1)NC	Benzenamine, N,3-dimethyl-	DTXSID2061014	DTXCID8046531	Public_High	CC1C=CC=C(C=1)NC	InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3	FBGJJTQNZVNEQU-UHFFFAOYSA-N		0	98335	0.86	1	396	CC1C=CC=C(C=1)NC	CNc1cccc(C)c1	["CNc1cccc(C)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	396	1
100413	839-90-7	OCCN1C(=O)N(CCO)C(=O)N(CCO)C1=O	Tris(2-hydroxyethyl) isocyanurate	DTXSID4026266	DTXCID206266	DSSTox_Low	OCCN1C(=O)N(CCO)C(=O)N(CCO)C1=O	InChI=1S/C9H15N3O6/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17/h13-15H,1-6H2	BPXVHIRIPLPOPT-UHFFFAOYSA-N		0	98343	0.2	1	404	OCCN1C(=O)N(CCO)C(=O)N(CCO)C1=O	O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO	["O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	404	1
100416	877-10-1	Cc1c(Cl)c(Cl)c(C)c(Cl)c1Cl	2,3,5,6-Tetrachloro-p-xylene	DTXSID60236565	DTXCID90159056	Public_Medium	CC1C(Cl)=C(Cl)C(C)=C(Cl)C=1Cl	InChI=1S/C8H6Cl4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3	CTSQZGJZQUVGBQ-UHFFFAOYSA-N		0	98345	3.62	1	406	CC1C(Cl)=C(Cl)C(C)=C(Cl)C=1Cl	Cc1c(Cl)c(Cl)c(C)c(Cl)c1Cl	["Cc1c(Cl)c(Cl)c(C)c(Cl)c1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	406	1
100418	879-39-0	[O-][N+](=O)c1cc(Cl)c(Cl)c(Cl)c1Cl	2,3,4,5-Tetrachloronitrobenzene	DTXSID5026097	DTXCID106097	DSSTox_Low	[O-][N+](=O)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl	InChI=1S/C6HCl4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H	MTBYTWZDRVOMBR-UHFFFAOYSA-N		0	98347	1.9	1	408	[O-][N+](=O)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl	O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl	["O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	408	1
100422	938-86-3	COc1cc(Cl)c(Cl)c(Cl)c1Cl	2,3,4,5-Tetrachloroanisole	DTXSID90239660	DTXCID40162151	Public_Medium	COC1=CC(Cl)=C(Cl)C(Cl)=C1Cl	InChI=1S/C7H4Cl4O/c1-12-4-2-3(8)5(9)7(11)6(4)10/h2H,1H3	FUUHMSUPRUNWRQ-UHFFFAOYSA-N		0	98351	3.67	1	412	COC1=CC(Cl)=C(Cl)C(Cl)=C1Cl	COc1cc(Cl)c(Cl)c(Cl)c1Cl	["COc1cc(Cl)c(Cl)c(Cl)c1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	412	1
100426	950-37-8	COC1=NN(CSP(=S)(OC)OC)C(=O)S1	Methidathion	DTXSID5020819	DTXCID70819	DSSTox_Low	COC1=NN(CSP(=S)(OC)OC)C(=O)S1	InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3	MEBQXILRKZHVCX-UHFFFAOYSA-N		0	98355	0.74	1	416	COC1=NN(CSP(=S)(OC)OC)C(=O)S1	COc1nn(CSP(=S)(OC)OC)c(=O)s1	["COc1nn(CSP(=S)(OC)OC)c(=O)s1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	416	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
100441	1544-19-0	CC(C)(c1ccc(cc1)OC(F)(F)C(F)F)c1ccc(cc1)OC(F)(F)C(F)F	1,1'-Isopropylidenebis(4-(1,1,2,2-tetrafluoroethoxy)benzene)	DTXSID20165620	DTXCID6088111	Public_Medium	CC(C)(C1C=CC(=CC=1)OC(F)(F)C(F)F)C1C=CC(=CC=1)OC(F)(F)C(F)F	InChI=1S/C19H16F8O2/c1-17(2,11-3-7-13(8-4-11)28-18(24,25)15(20)21)12-5-9-14(10-6-12)29-19(26,27)16(22)23/h3-10,15-16H,1-2H3	NILNWNGNABYYHH-UHFFFAOYSA-N		0	98366	4.35	1	427	CC(C)(C1C=CC(=CC=1)OC(F)(F)C(F)F)C1C=CC(=CC=1)OC(F)(F)C(F)F	CC(C)(c1ccc(OC(F)(F)C(F)F)cc1)c1ccc(OC(F)(F)C(F)F)cc1	["CC(C)(c1ccc(OC(F)(F)C(F)F)cc1)c1ccc(OC(F)(F)C(F)F)cc1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	427	1
100444	1623-19-4	C=CCOP(=O)(OCC=C)OCC=C	Triallyl phosphate	DTXSID5061827	DTXCID3035218	Public_High	C=CCOP(=O)(OCC=C)OCC=C	InChI=1S/C9H15O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-6H,1-3,7-9H2	XHGIFBQQEGRTPB-UHFFFAOYSA-N		0	98369	0.08	1	430	C=CCOP(=O)(OCC=C)OCC=C	C=CCOP(=O)(OCC=C)OCC=C	["C=CCOP(=O)(OCC=C)OCC=C"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	430	1
100475	2216-69-5	COc1cccc2ccccc21	Naphthalene, 1-methoxy-	DTXSID5062263	DTXCID6036625	Public_High	COC1C=CC=C2C=CC=CC2=1	InChI=1S/C11H10O/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3	NQMUGNMMFTYOHK-UHFFFAOYSA-N		0	98399	2.21	1	459	COC1C=CC=C2C=CC=CC2=1	COc1cccc2ccccc12	["COc1cccc2ccccc12"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	459	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
100484	2497-07-6	CCS(=O)CCSP(=S)(OCC)OCC	Oxydisulfoton	DTXSID4037536	DTXCID2017536	DSSTox_Low	CCS(=O)CCSP(=S)(OCC)OCC	InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3	UPUGLJYNCXXUQV-UHFFFAOYSA-N		0	98407	0.0	1	467	CCS(=O)CCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCCS(=O)CC	["CCOP(=S)(OCC)SCCS(=O)CC"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	467	1
100486	2531-84-2	Cc1cc2ccc3ccccc3c2cc1	2-Methyl phenanthrene	DTXSID1025649	DTXCID505649	DSSTox_Low	CC1C=C2C=CC3=CC=CC=C3C2=CC=1	InChI=1S/C15H12/c1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15/h2-10H,1H3	KANLOADZXMMCQA-UHFFFAOYSA-N		0	98409	3.48	1	469	CC1C=C2C=CC3=CC=CC=C3C2=CC=1	Cc1ccc2c(ccc3ccccc32)c1	["Cc1ccc2c(ccc3ccccc32)c1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	469	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
100496	2814-20-2	CC1=CC(=O)N=C(N1)C(C)C	2-Isopropyl-6-methyl-4-pyrimidone	DTXSID1027502	DTXCID507502	DSSTox_Low	CC1CC(=O)N=C(N=1)C(C)C	InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h5H,4H2,1-3H3	JSAKSKHTLVSNQJ-UHFFFAOYSA-N		0	98419	0.26	1	479	CC1CC(=O)N=C(N=1)C(C)C	CC1=NC(C(C)C)=NC(=O)C1	["CC1=NC(C(C)C)=NC(=O)C1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	479	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
100516	4390-04-9	CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C	2,2,4,4,6,8,8-Heptamethylnonane	DTXSID7052101	DTXCID5030668	DSSTox_High	CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C	InChI=1S/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3	VCLJODPNBNEBKW-UHFFFAOYSA-N		0	98436	3.82	1	496	CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C	CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C	["CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	496	1
100528	5835-26-7	C[C@]1(CCC[C@@]2(C)[C@H]1CC=C1C[C@](C)(CC[C@H]21)C=C)C(O)=O	Isopimaric acid	DTXSID9022233	DTXCID702233	DSSTox_Low	CC1(CCCC2(C)C1CC=C1CC(C)(CCC21)C=C)C(O)=O	InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)	MXYATHGRPJZBNA-UHFFFAOYSA-N		0	98446	1.63	1	505	CC1(CCCC2(C)C1CC=C1CC(C)(CCC21)C=C)C(O)=O	C=CC1(C)CCC2C(=CCC3C(C)(C(=O)O)CCCC23C)C1	["C=CC1(C)CCC2C(=CCC3C(C)(C(=O)O)CCCC23C)C1"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	505	1
100533	6639-30-1	Cc1cc(Cl)c(Cl)cc1Cl	2,4,5-Trichlorotoluene	DTXSID8064434	DTXCID1044801	Public_High	CC1C=C(Cl)C(Cl)=CC=1Cl	InChI=1S/C7H5Cl3/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,1H3	ZCXHZKNWIYVQNC-UHFFFAOYSA-N		0	98450	3.87	1	509	CC1C=C(Cl)C(Cl)=CC=1Cl	Cc1cc(Cl)c(Cl)cc1Cl	["Cc1cc(Cl)c(Cl)cc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	509	1
100546	13116-53-5	ClC(Cl)(CCl)CCl	1,2,2,3-Tetrachloropropane	DTXSID5051656	DTXCID9030208	DSSTox_Low	ClC(Cl)(CCl)CCl	InChI=1S/C3H4Cl4/c4-1-3(6,7)2-5/h1-2H2	UDPHJTAYHSSOQB-UHFFFAOYSA-N		0	98458	1.57	1	516	ClC(Cl)(CCl)CCl	ClCC(Cl)(Cl)CCl	["ClCC(Cl)(Cl)CCl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	516	1
100548	13475-82-6	CC(CC(C)(C)C)CC(C)(C)C	2,2,4,6,6-Pentamethylheptane	DTXSID0042034	DTXCID8022034	DSSTox_Low	CC(CC(C)(C)C)CC(C)(C)C	InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3	VKPSKYDESGTTFR-UHFFFAOYSA-N		0	98460	2.94	1	518	CC(CC(C)(C)C)CC(C)(C)C	CC(CC(C)(C)C)CC(C)(C)C	["CC(CC(C)(C)C)CC(C)(C)C"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	518	1
100550	13674-84-5	CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl	Tris(2-chloroisopropyl)phosphate	DTXSID5026259	DTXCID106259	DSSTox_High	CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl	InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3	KVMPUXDNESXNOH-UHFFFAOYSA-N		0	98462	0.9	1	520	CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl	CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl	["CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	520	1
100558	15968-05-5	Clc1cccc(Cl)c1-c1c(Cl)cccc1Cl	2,2',6,6'-Tetrachlorobiphenyl	DTXSID0065983	DTXCID2035142	Public_High	ClC1C=CC=C(Cl)C=1C1C(Cl)=CC=CC=1Cl	InChI=1S/C12H6Cl4/c13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16/h1-6H	PXAGFNRKXSYIHU-UHFFFAOYSA-N		0	98469	3.85	1	527	ClC1C=CC=C(Cl)C=1C1C(Cl)=CC=CC=1Cl	Clc1cccc(Cl)c1-c1c(Cl)cccc1Cl	["Clc1cccc(Cl)c1-c1c(Cl)cccc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	527	1
100561	16219-75-3	CC=C1CC2CC1C=C2	5-Ethylidene-2-norbornene	DTXSID1025306	DTXCID505306	DSSTox_Low	CC=C1CC2CC1C=C2	InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7,9H,5-6H2,1H3	OJOWICOBYCXEKR-UHFFFAOYSA-N		0	98471	2.04	1	529	CC=C1CC2CC1C=C2	CC=C1CC2C=CC1C2	["CC=C1CC2C=CC1C2"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	529	1
100567	18181-70-9	COP(=S)(Oc1cc(Cl)c(I)cc1Cl)OC	Iodenphos	DTXSID8040278	DTXCID6020278	DSSTox_Low	COP(=S)(OC1=CC(Cl)=C(I)C=C1Cl)OC	InChI=1S/C8H8Cl2IO3PS/c1-12-15(16,13-2)14-8-4-5(9)7(11)3-6(8)10/h3-4H,1-2H3	LFVLUOAHQIVABZ-UHFFFAOYSA-N		0	98476	3.62	1	534	COP(=S)(OC1=CC(Cl)=C(I)C=C1Cl)OC	COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl	["COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl"]	valid	opera_bcf	opera_bcf/BCF_QR.csv	534	1

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OPERA BCF_QR observed endpoints

Explicitly selected observed endpoint columns from the original OPERA SDF distribution. Other source columns, including model predictions where present, remain metadata.

Processed copy of opera_bcf from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source for citation.

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)

Data quality

Grade: care (rough; rules on the hub page).

info: experiment. Label origin from the source's tags.
warn: 0.2% unparseable. Rows RDKit cannot parse (kept in quarantine).
warn: 12% undefined stereo. Molecules with at least one unassigned stereocenter (BACE: 71%).
warn: 624 labeled molecules. Median molecules with a label per task.
good: source split. The source defines a split; shared structures between its parts leak information.

Tables

Config	Splits	Rows	Targets
`000_BCF_QR`	test, train	625	`LogBCF` (regression, not_verified)

data/ holds parseable rows with identical rows collapsed. observations/ holds every source row, including unparseable structures, for auditing. Added columns: SMILES_original, SMILES_canonical (RDKit; stereo, salts, and * kept), structure_key (JSON list of canonical components; use it to deduplicate or group), structure_status, wildcard_atom_count, source_row_first, observation_count, source_dataset, source_table. All original columns are strings, so censored values such as <10 survive; cast labels yourself.

Load

from torch_molecule.datasets import load_dataset
data = load_dataset("opera_bcf")

from datasets import load_dataset
ds = load_dataset("liuganghuggingface/moldata-opera_bcf", "000_BCF_QR")

Known issues

0 SDF records could not be decoded; original SDF retained.
Experimental endpoints are explicitly selected; model consensus and predictions are not targets.
Retain Tr_1_Tst_0 and other source split fields; missing/sentinel values and endpoint units need application-specific checks.
Repository distribution is a combination of historical releases, not necessarily all OPERA 2.9.5 training updates.

License

Not stated by the source. Redistributed with the collection maintainer's approval; check the original source (https://github.com/kmansouri/OPERA) for its terms before reuse.

Citation

Cite the original study and data source:

OPERA: models for predicting physicochemical properties and environmental fate endpoints

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Collection including liuganghuggingface/moldata-opera_bcf

Molecular Datasets

Collection

Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 206 items • Updated 1 day ago