Datasets:

liuganghuggingface
/

moldata-opera_bp

ChemID stringlengths 6 6	CAS stringlengths 7 32	Original_SMILES stringlengths 2 122	preferred_name stringlengths 0 97	dsstox_substance_id stringlengths 13 44	dsstox_compound_id stringlengths 0 44	qc_level stringclasses 6 values	Canonical_QSARr stringlengths 2 122	InChI_Code_QSARr stringlengths 19 162	InChI Key_QSARr stringlengths 27 27	MPID stringlengths 5 23	BP stringlengths 3 18	Tr_1_Tst_0 stringclasses 1 value	source_sdf_record stringlengths 1 4	SMILES_original stringlengths 2 122	SMILES_canonical stringlengths 2 122	structure_key stringlengths 6 126	structure_status stringclasses 1 value	source_dataset stringclasses 1 value	source_table stringclasses 1 value	source_row_first int64 1 5.43k	observation_count int64 1 1
100003	50-79-3	OC(=O)c1cc(Cl)ccc1Cl	2,5-Dichlorobenzoic acid	DTXSID5024978	DTXCID504978	DSSTox_High	OC(=O)C1=CC(Cl)=CC=C1Cl	InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)	QVTQYSFCFOGITD-UHFFFAOYSA-N	19093	301.0	1	3	OC(=O)C1=CC(Cl)=CC=C1Cl	O=C(O)c1cc(Cl)ccc1Cl	["O=C(O)c1cc(Cl)ccc1Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	3	1
100004	51-64-9\|156-34-3\|300-62-9	C[C@H](N)Cc1ccccc1	Dextroamphetamine\|Levamfetamine\|Amphetamine	DTXSID8022907\|DTXSID20166016\|DTXSID4022600	DTXCID802907\|DTXCID4088507\|DTXCID402600	DSSTox_Low	CC(N)CC1C=CC=CC=1	InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3	KWTSXDURSIMDCE-UHFFFAOYSA-N	19094\|20589\|20651	202.99999999999997	1	4	CC(N)CC1C=CC=CC=1	CC(N)Cc1ccccc1	["CC(N)Cc1ccccc1"]	valid	opera_bp	opera_bp/BP_QR.csv	4	1
100015	55-91-4	CC(C)OP(=O)(F)OC(C)C	Diisopropyl fluorophosphate	DTXSID1040667	DTXCID9020667	DSSTox_Low	CC(C)OP(=O)(F)OC(C)C	InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3	MUCZHBLJLSDCSD-UHFFFAOYSA-N	19105	183.0	1	15	CC(C)OP(=O)(F)OC(C)C	CC(C)OP(=O)(F)OC(C)C	["CC(C)OP(=O)(F)OC(C)C"]	valid	opera_bp	opera_bp/BP_QR.csv	15	1
100019	56-81-5	OC(CO)CO	Glycerol	DTXSID9020663	DTXCID40662	DSSTox_High	OC(CO)CO	InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2	PEDCQBHIVMGVHV-UHFFFAOYSA-N	19109	290.0	1	19	OC(CO)CO	OCC(O)CO	["OCC(O)CO"]	valid	opera_bp	opera_bp/BP_QR.csv	19	1
100027	57-71-6	C/C(=N\O)/C(C)=O	2,3-Butanedione-2-oxime	DTXSID7024669	DTXCID004669	DSSTox_High	CC(=NO)C(C)=O	InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3	FSEUPUDHEBLWJY-UHFFFAOYSA-N	19117	185.5	1	27	CC(=NO)C(C)=O	CC(=O)C(C)=NO	["CC(=O)C(C)=NO"]	valid	opera_bp	opera_bp/BP_QR.csv	27	1
100030	59-26-7	CCN(CC)C(=O)c1ccc[n]c1	N,N-Diethylnicotinamide	DTXSID9046524	DTXCID7026524	DSSTox_Low	CCN(CC)C(=O)C1C=NC=CC=1	InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3	NCYVXEGFNDZQCU-UHFFFAOYSA-N	19119	298.0	1	29	CCN(CC)C(=O)C1C=NC=CC=1	CCN(CC)C(=O)c1cccnc1	["CCN(CC)C(=O)c1cccnc1"]	valid	opera_bp	opera_bp/BP_QR.csv	29	1
100032	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	19121	235.0	1	31	CC1C=C(O)C=CC=1Cl	Cc1cc(O)ccc1Cl	["Cc1cc(O)ccc1Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	31	1
100036	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	19124	218.2	1	34	OCCC1C=CC=CC=1	OCCc1ccccc1	["OCCc1ccccc1"]	valid	opera_bp	opera_bp/BP_QR.csv	34	1
100047	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	19135	184.1	1	45	NC1C=CC=CC=1	Nc1ccccc1	["Nc1ccccc1"]	valid	opera_bp	opera_bp/BP_QR.csv	45	1
100051	63-75-2	CN1CC(=CCC1)C(=O)OC	Arecoline	DTXSID3022617	DTXCID502617	DSSTox_High	CN1CC(=CCC1)C(=O)OC	InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3	HJJPJSXJAXAIPN-UHFFFAOYSA-N	19139	209.0	1	49	CN1CC(=CCC1)C(=O)OC	COC(=O)C1=CCCN(C)C1	["COC(=O)C1=CCCN(C)C1"]	valid	opera_bp	opera_bp/BP_QR.csv	49	1
100060	66-27-3	COS(C)(=O)=O	Methyl methanesulfonate	DTXSID7020845	DTXCID10845	DSSTox_Low	COS(C)(=O)=O	InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3	MBABOKRGFJTBAE-UHFFFAOYSA-N	19148	203.0	1	58	COS(C)(=O)=O	COS(C)(=O)=O	["COS(C)(=O)=O"]	valid	opera_bp	opera_bp/BP_QR.csv	58	1
100067	67-66-3	ClC(Cl)Cl	Chloroform	DTXSID1020306	DTXCID10306	DSSTox_Low	ClC(Cl)Cl	InChI=1S/CHCl3/c2-1(3)4/h1H	HEDRZPFGACZZDS-UHFFFAOYSA-N	19155	61.1	1	65	ClC(Cl)Cl	ClC(Cl)Cl	["ClC(Cl)Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	65	1
100071	70-30-4	Oc1c(Cc2c(Cl)c(Cl)cc(Cl)c2O)c(Cl)c(Cl)cc1Cl	Hexachlorophene	DTXSID6020690	DTXCID40690	DSSTox_Low	OC1C(CC2C(Cl)=C(Cl)C=C(Cl)C=2O)=C(Cl)C(Cl)=CC=1Cl	InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2	ACGUYXCXAPNIKK-UHFFFAOYSA-N	19159	479.0	1	69	OC1C(CC2C(Cl)=C(Cl)C=C(Cl)C=2O)=C(Cl)C(Cl)=CC=1Cl	Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	["Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	69	1
100083	74-83-9	CBr	Methyl bromide	DTXSID8020832	DTXCID00832	DSSTox_Low	CBr	InChI=1S/CH3Br/c1-2/h1H3	GZUXJHMPEANEGY-UHFFFAOYSA-N	19171	3.5	1	81	CBr	CBr	["CBr"]	valid	opera_bp	opera_bp/BP_QR.csv	81	1
100087	74-87-3	CCl	Chloromethane	DTXSID0021541	DTXCID701541	DSSTox_Low	CCl	InChI=1S/CH3Cl/c1-2/h1H3	NEHMKBQYUWJMIP-UHFFFAOYSA-N	19175	-24.0	1	85	CCl	CCl	["CCl"]	valid	opera_bp	opera_bp/BP_QR.csv	85	1
100093	74-96-4	CCBr	Bromoethane	DTXSID6020199	DTXCID60199	DSSTox_Low	CCBr	InChI=1S/C2H5Br/c1-2-3/h2H2,1H3	RDHPKYGYEGBMSE-UHFFFAOYSA-N	19181	38.5	1	91	CCBr	CCBr	["CCBr"]	valid	opera_bp	opera_bp/BP_QR.csv	91	1
100095	74-98-6	CCC	Propane	DTXSID5026386	DTXCID006386	DSSTox_Low	CCC	InChI=1S/C3H8/c1-3-2/h3H2,1-2H3	ATUOYWHBWRKTHZ-UHFFFAOYSA-N	19183	-42.1	1	93	CCC	CCC	["CCC"]	valid	opera_bp	opera_bp/BP_QR.csv	93	1
100097	75-00-3	CCCl	Chloroethane	DTXSID1020302	DTXCID90302	DSSTox_Low	CCCl	InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3	HRYZWHHZPQKTII-UHFFFAOYSA-N	19185	12.3	1	95	CCCl	CCCl	["CCCl"]	valid	opera_bp	opera_bp/BP_QR.csv	95	1
100100	75-03-6	CCI	Ethane, iodo-	DTXSID9058783	DTXCID1047730	Public_High	CCI	InChI=1S/C2H5I/c1-2-3/h2H2,1H3	HVTICUPFWKNHNG-UHFFFAOYSA-N	19188	72.5	1	98	CCI	CCI	["CCI"]	valid	opera_bp	opera_bp/BP_QR.csv	98	1
100107	75-11-6	ICI	Methylene iodide	DTXSID4058784	DTXCID6047731	Public_High	ICI	InChI=1S/CH2I2/c2-1-3/h1H2	NZZFYRREKKOMAT-UHFFFAOYSA-N	19195	182.0	1	105	ICI	ICI	["ICI"]	valid	opera_bp	opera_bp/BP_QR.csv	105	1
100115	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	19201	149.1	1	111	BrC(Br)Br	BrC(Br)Br	["BrC(Br)Br"]	valid	opera_bp	opera_bp/BP_QR.csv	111	1
100117	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	19203	90.0	1	113	ClC(Cl)Br	ClC(Cl)Br	["ClC(Cl)Br"]	valid	opera_bp	opera_bp/BP_QR.csv	113	1
100119	75-29-6	CC(C)Cl	2-Chloropropane	DTXSID6047739	DTXCID0027723	DSSTox_Low	CC(C)Cl	InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3	ULYZAYCEDJDHCC-UHFFFAOYSA-N	19205	35.7	1	115	CC(C)Cl	CC(C)Cl	["CC(C)Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	115	1
100123	75-34-3	CC(Cl)Cl	1,1-Dichloroethane	DTXSID1020437	DTXCID10437	DSSTox_Low	CC(Cl)Cl	InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3	SCYULBFZEHDVBN-UHFFFAOYSA-N	19209	57.4	1	119	CC(Cl)Cl	CC(Cl)Cl	["CC(Cl)Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	119	1
100126	75-37-6	CC(F)F	1,1-Difluoroethane	DTXSID0024050	DTXCID904050	DSSTox_Low	CC(F)F	InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3	NPNPZTNLOVBDOC-UHFFFAOYSA-N	19212	-24.9	1	122	CC(F)F	CC(F)F	["CC(F)F"]	valid	opera_bp	opera_bp/BP_QR.csv	122	1
100127	75-38-7	C=C(F)F	Vinylidene fluoride	DTXSID3021439	DTXCID401439	DSSTox_Low	C=C(F)F	InChI=1S/C2H2F2/c1-2(3)4/h1H2	BQCIDUSAKPWEOX-UHFFFAOYSA-N	19213	-85.7	1	123	C=C(F)F	C=C(F)F	["C=C(F)F"]	valid	opera_bp	opera_bp/BP_QR.csv	123	1
100131	75-46-7	FC(F)F	Trifluoromethane	DTXSID0026410	DTXCID706410	DSSTox_Low	FC(F)F	InChI=1S/CHF3/c2-1(3)4/h1H	XPDWGBQVDMORPB-UHFFFAOYSA-N	19217	-82.1	1	127	FC(F)F	FC(F)F	["FC(F)F"]	valid	opera_bp	opera_bp/BP_QR.csv	127	1
100134	75-52-5	C[N+]([O-])=O	Nitromethane	DTXSID2020977	DTXCID40977	DSSTox_Low	C[N+]([O-])=O	InChI=1S/CH3NO2/c1-2(3)4/h1H3	LYGJENNIWJXYER-UHFFFAOYSA-N	19220	101.1	1	130	C[N+]([O-])=O	C[N+](=O)[O-]	["C[N+](=O)[O-]"]	valid	opera_bp	opera_bp/BP_QR.csv	130	1
100137	75-56-9	CC1CO1	1,2-Propylene oxide	DTXSID5021207	DTXCID301207	DSSTox_High	CC1CO1	InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3	GOOHAUXETOMSMM-UHFFFAOYSA-N	19223	35.0	1	133	CC1CO1	CC1CO1	["CC1CO1"]	valid	opera_bp	opera_bp/BP_QR.csv	133	1
100139	75-62-7	ClC(Cl)(Cl)Br	Bromotrichloromethane	DTXSID7023930	DTXCID003930	DSSTox_Low	ClC(Cl)(Cl)Br	InChI=1S/CBrCl3/c2-1(3,4)5	XNNQFQFUQLJSQT-UHFFFAOYSA-N	19225	105.0	1	135	ClC(Cl)(Cl)Br	ClC(Cl)(Cl)Br	["ClC(Cl)(Cl)Br"]	valid	opera_bp	opera_bp/BP_QR.csv	135	1
100156	75-83-2	CCC(C)(C)C	2,2-Dimethylbutane	DTXSID4025111	DTXCID405111	DSSTox_Low	CCC(C)(C)C	InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3	HNRMPXKDFBEGFZ-UHFFFAOYSA-N	19240	49.7	1	150	CCC(C)(C)C	CCC(C)(C)C	["CCC(C)(C)C"]	valid	opera_bp	opera_bp/BP_QR.csv	150	1
100160	75-87-6	O=CC(Cl)(Cl)Cl	Chloral	DTXSID7024744	DTXCID604744	DSSTox_Low	O=CC(Cl)(Cl)Cl	InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H	HFFLGKNGCAIQMO-UHFFFAOYSA-N	19244	97.8	1	154	O=CC(Cl)(Cl)Cl	O=CC(Cl)(Cl)Cl	["O=CC(Cl)(Cl)Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	154	1
100164	75-97-8	CC(=O)C(C)(C)C	3,3-Dimethyl-2-butanone	DTXSID5021752	DTXCID801752	DSSTox_Low	CC(=O)C(C)(C)C	InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3	PJGSXYOJTGTZAV-UHFFFAOYSA-N	19248	106.1	1	158	CC(=O)C(C)(C)C	CC(=O)C(C)(C)C	["CC(=O)C(C)(C)C"]	valid	opera_bp	opera_bp/BP_QR.csv	158	1
100165	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	19249	164.0	1	159	CC(C)(C)C(O)=O	CC(C)(C)C(=O)O	["CC(C)(C)C(=O)O"]	valid	opera_bp	opera_bp/BP_QR.csv	159	1
100169	76-02-8	O=C(Cl)C(Cl)(Cl)Cl	Trichloroacetyl chloride	DTXSID9034070	DTXCID7014070	DSSTox_Low	O=C(Cl)C(Cl)(Cl)Cl	InChI=1S/C2Cl4O/c3-1(7)2(4,5)6	PVFOMCVHYWHZJE-UHFFFAOYSA-N	19253	117.9	1	163	O=C(Cl)C(Cl)(Cl)Cl	O=C(Cl)C(Cl)(Cl)Cl	["O=C(Cl)C(Cl)(Cl)Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	163	1
100171	76-04-0	OC(=O)C(F)(F)Cl	Acetic acid, chlorodifluoro-	DTXSID8058792	DTXCID0047824	Public_High	OC(=O)C(F)(F)Cl	InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)	OAWAZQITIZDJRB-UHFFFAOYSA-N	19255	122.0	1	165	OC(=O)C(F)(F)Cl	O=C(O)C(F)(F)Cl	["O=C(O)C(F)(F)Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	165	1
100175	76-11-9	FC(F)(Cl)C(Cl)(Cl)Cl		DTXSID90861622	DTXCID60810521		FC(F)(Cl)C(Cl)(Cl)Cl	InChI=1S/C2Cl4F2/c3-1(4,5)2(6,7)8	SLGOCMATMKJJCE-UHFFFAOYSA-N	19259	91.5	1	169	FC(F)(Cl)C(Cl)(Cl)Cl	FC(F)(Cl)C(Cl)(Cl)Cl	["FC(F)(Cl)C(Cl)(Cl)Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	169	1
100183	76-22-2\|464-49-3	CC1(C)C2CC(=O)C1(C)CC2	Camphor\|D-Camphor	DTXSID5030955\|DTXSID4024721	DTXCID3010955\|DTXCID804721	DSSTox_High	CC1(C)C2CC(=O)C1(C)CC2	InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3	DSSYKIVIOFKYAU-UHFFFAOYSA-N	19267\|20953	205.7	1	177	CC1(C)C2CC(=O)C1(C)CC2	CC12CCC(CC1=O)C2(C)C	["CC12CCC(CC1=O)C2(C)C"]	valid	opera_bp	opera_bp/BP_QR.csv	177	1
100184	76-29-9	CC1(C)C2CCC1(C)C(=O)C2Br	3-Bromo camphor	DTXSID10858711	DTXCID40209131	DSSTox_Low	CC1(C)C2CCC1(C)C(=O)C2Br	InChI=1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3	NJQADTYRAYFBJN-UHFFFAOYSA-N	19268	274.0	1	178	CC1(C)C2CCC1(C)C(=O)C2Br	CC12CCC(C(Br)C1=O)C2(C)C	["CC12CCC(C(Br)C1=O)C2(C)C"]	valid	opera_bp	opera_bp/BP_QR.csv	178	1
100191	76-83-5	ClC(c1ccccc1)(c1ccccc1)c1ccccc1	Trityl chloride	DTXSID3052511	DTXCID7031084	DSSTox_Low	ClC(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C19H15Cl/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H	JBWKIWSBJXDJDT-UHFFFAOYSA-N	19275	310.0	1	185	ClC(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1	ClC(c1ccccc1)(c1ccccc1)c1ccccc1	["ClC(c1ccccc1)(c1ccccc1)c1ccccc1"]	valid	opera_bp	opera_bp/BP_QR.csv	185	1
100197	77-75-8	CCC(C)(O)C#C	3-Methyl-1-pentyn-3-ol	DTXSID5021756	DTXCID401756	DSSTox_Low	CCC(C)(O)C#C	InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3	QXLPXWSKPNOQLE-UHFFFAOYSA-N	19281	120.5	1	191	CCC(C)(O)C#C	C#CC(C)(O)CC	["C#CC(C)(O)CC"]	valid	opera_bp	opera_bp/BP_QR.csv	191	1
100199	77-77-0	C=CS(=O)(=O)C=C	Divinyl sulfone	DTXSID6031253	DTXCID4011253	DSSTox_Low	C=CS(=O)(=O)C=C	InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2	AFOSIXZFDONLBT-UHFFFAOYSA-N	19283	234.5	1	193	C=CS(=O)(=O)C=C	C=CS(=O)(=O)C=C	["C=CS(=O)(=O)C=C"]	valid	opera_bp	opera_bp/BP_QR.csv	193	1
100210	78-26-2	CCCC(C)(CO)CO	1,3-Propanediol, 2-methyl-2-propyl-	DTXSID9058814	DTXCID3048100	Public_High	CCCC(C)(CO)CO	InChI=1S/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3	JVZZUPJFERSVRN-UHFFFAOYSA-N	19292	234.0	1	202	CCCC(C)(CO)CO	CCCC(C)(CO)CO	["CCCC(C)(CO)CO"]	valid	opera_bp	opera_bp/BP_QR.csv	202	1
100211	78-27-3	C#CC1(O)CCCCC1	1-Ethynylcyclohexanol	DTXSID0021757	DTXCID801757	DSSTox_Low	C#CC1(O)CCCCC1	InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2	QYLFHLNFIHBCPR-UHFFFAOYSA-N	19293	174.0	1	203	C#CC1(O)CCCCC1	C#CC1(O)CCCCC1	["C#CC1(O)CCCCC1"]	valid	opera_bp	opera_bp/BP_QR.csv	203	1
100220	78-70-6	CC(C)=CCCC(C)(O)C=C	Linalool	DTXSID7025502	DTXCID305502	DSSTox_Low	CC(C)=CCCC(C)(O)C=C	InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3	CDOSHBSSFJOMGT-UHFFFAOYSA-N	19301\|24413	197.5	1	211	CC(C)=CCCC(C)(O)C=C	C=CC(C)(O)CCC=C(C)C	["C=CC(C)(O)CCC=C(C)C"]	valid	opera_bp	opera_bp/BP_QR.csv	211	1
100224	78-77-3	CC(C)CBr	1-Bromo-2-methylpropane	DTXSID1052539	DTXCID2031112	DSSTox_Low	CC(C)CBr	InChI=1S/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3	HLVFKOKELQSXIQ-UHFFFAOYSA-N	19305	91.1	1	215	CC(C)CBr	CC(C)CBr	["CC(C)CBr"]	valid	opera_bp	opera_bp/BP_QR.csv	215	1
100246	78-99-9	CCC(Cl)Cl	1,1-Dichloropropane	DTXSID9058818	DTXCID8048105	Public_High	CCC(Cl)Cl	InChI=1S/C3H6Cl2/c1-2-3(4)5/h3H,2H2,1H3	WIHMGGWNMISDNJ-UHFFFAOYSA-N	19327	88.1	1	237	CCC(Cl)Cl	CCC(Cl)Cl	["CCC(Cl)Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	237	1
100250	79-03-8	CCC(=O)Cl	Propanoyl chloride	DTXSID4058819	DTXCID0048133	Public_High	CCC(=O)Cl	InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3	RZWZRACFZGVKFM-UHFFFAOYSA-N	19331	80.0	1	241	CCC(=O)Cl	CCC(=O)Cl	["CCC(=O)Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	241	1
100251	79-04-9	O=C(Cl)CCl	Chloroacetyl chloride	DTXSID4026472	DTXCID306472	DSSTox_Low	O=C(Cl)CCl	InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2	VGCXGMAHQTYDJK-UHFFFAOYSA-N	19332	106.0	1	242	O=C(Cl)CCl	O=C(Cl)CCl	["O=C(Cl)CCl"]	valid	opera_bp	opera_bp/BP_QR.csv	242	1
100254	79-07-2	NC(=O)CCl	Chloroacetamide	DTXSID9041570	DTXCID7021570	DSSTox_Low	NC(=O)CCl	InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)	VXIVSQZSERGHQP-UHFFFAOYSA-N	19335	225.0	1	245	NC(=O)CCl	NC(=O)CCl	["NC(=O)CCl"]	valid	opera_bp	opera_bp/BP_QR.csv	245	1
100264	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	19345	243.5	1	255	BrC(Br)C(Br)Br	BrC(Br)C(Br)Br	["BrC(Br)C(Br)Br"]	valid	opera_bp	opera_bp/BP_QR.csv	255	1
100284	80-48-8	Cc1ccc(cc1)S(=O)(=O)OC	Methyl toluene-4-sulphonate	DTXSID4052550	DTXCID1031123	DSSTox_Low	CC1C=CC(=CC=1)S(=O)(=O)OC	InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3	VUQUOGPMUUJORT-UHFFFAOYSA-N	19365	292.0	1	275	CC1C=CC(=CC=1)S(=O)(=O)OC	COS(=O)(=O)c1ccc(C)cc1	["COS(=O)(=O)c1ccc(C)cc1"]	valid	opera_bp	opera_bp/BP_QR.csv	275	1
100303	84-69-5	CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C	Diisobutyl phthalate	DTXSID9022522	DTXCID602522	DSSTox_Low	CC(C)COC(=O)C1C=CC=CC=1C(=O)OCC(C)C	InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3	MGWAVDBGNNKXQV-UHFFFAOYSA-N	19384	296.0	1	294	CC(C)COC(=O)C1C=CC=CC=1C(=O)OCC(C)C	CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C	["CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C"]	valid	opera_bp	opera_bp/BP_QR.csv	294	1
100311	85-91-6	CNc1ccccc1C(=O)OC	Methyl 2-(methylamino)benzoate	DTXSID1052581	DTXCID8031154	DSSTox_Low	CNC1C=CC=CC=1C(=O)OC	InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3	GVOWHGSUZUUUDR-UHFFFAOYSA-N	19392	255.0	1	302	CNC1C=CC=CC=1C(=O)OC	CNc1ccccc1C(=O)OC	["CNc1ccccc1C(=O)OC"]	valid	opera_bp	opera_bp/BP_QR.csv	302	1
100314	86-52-2	ClCc1cccc2ccccc21	Naphthalene, 1-(chloromethyl)-	DTXSID5058939	DTXCID0048505	Public_High	ClCC1C=CC=C2C=CC=CC2=1	InChI=1S/C11H9Cl/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2	XMWGTKZEDLCVIG-UHFFFAOYSA-N	19395	291.5	1	305	ClCC1C=CC=C2C=CC=CC2=1	ClCc1cccc2ccccc12	["ClCc1cccc2ccccc12"]	valid	opera_bp	opera_bp/BP_QR.csv	305	1
100328	87-59-2	Cc1cccc(N)c1C	2,3-Dimethylaniline	DTXSID3026304	DTXCID806304	DSSTox_Low	CC1=C(N)C=CC=C1C	InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3	VVAKEQGKZNKUSU-UHFFFAOYSA-N	19408	221.5	1	318	CC1=C(N)C=CC=C1C	Cc1cccc(N)c1C	["Cc1cccc(N)c1C"]	valid	opera_bp	opera_bp/BP_QR.csv	318	1
100329	87-60-5	Cc1c(N)cccc1Cl	3-Chloro-2-methylaniline	DTXSID3024815	DTXCID304815	DSSTox_Low	CC1=C(N)C=CC=C1Cl	InChI=1S/C7H8ClN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3	ZUVPLKVDZNDZCM-UHFFFAOYSA-N	19409	245.0	1	319	CC1=C(N)C=CC=C1Cl	Cc1c(N)cccc1Cl	["Cc1c(N)cccc1Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	319	1
100332	87-63-8	Cc1cccc(Cl)c1N	6-Chloro-2-methylaniline	DTXSID8058956	DTXCID0048553	Public_High	CC1C=CC=C(Cl)C=1N	InChI=1S/C7H8ClN/c1-5-3-2-4-6(8)7(5)9/h2-4H,9H2,1H3	WFNLHDJJZSJARK-UHFFFAOYSA-N	19412	215.0	1	322	CC1C=CC=C(Cl)C=1N	Cc1cccc(Cl)c1N	["Cc1cccc(Cl)c1N"]	valid	opera_bp	opera_bp/BP_QR.csv	322	1
100344	88-09-5	CCC(CC)C(O)=O	2-Ethylbutyric acid	DTXSID2041418	DTXCID0021418	DSSTox_Low	CCC(CC)C(O)=O	InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)	OXQGTIUCKGYOAA-UHFFFAOYSA-N	19423	194.0	1	333	CCC(CC)C(O)=O	CCC(CC)C(=O)O	["CCC(CC)C(=O)O"]	valid	opera_bp	opera_bp/BP_QR.csv	333	1
100346	88-14-2	OC(=O)c1ccco1	2-Furancarboxylic acid	DTXSID6041420	DTXCID4021420	DSSTox_Low	OC(=O)C1=CC=CO1	InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)	SMNDYUVBFMFKNZ-UHFFFAOYSA-N	19425	231.0	1	335	OC(=O)C1=CC=CO1	O=C(O)c1ccco1	["O=C(O)c1ccco1"]	valid	opera_bp	opera_bp/BP_QR.csv	335	1
100348	88-16-4	FC(F)(F)c1ccccc1Cl	2-Chlorobenzotrifluoride	DTXSID9024774	DTXCID504774	DSSTox_Low	FC(F)(F)C1=CC=CC=C1Cl	InChI=1S/C7H4ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H	DGRVQOKCSKDWIH-UHFFFAOYSA-N	19427	152.2	1	337	FC(F)(F)C1=CC=CC=C1Cl	FC(F)(F)c1ccccc1Cl	["FC(F)(F)c1ccccc1Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	337	1
100356	88-75-5	[O-][N+](=O)c1ccccc1O	2-Nitrophenol	DTXSID1021790	DTXCID201790	DSSTox_Low	[O-][N+](=O)C1C=CC=CC=1O	InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H	IQUPABOKLQSFBK-UHFFFAOYSA-N	19435	216.0	1	345	[O-][N+](=O)C1C=CC=CC=1O	O=[N+]([O-])c1ccccc1O	["O=[N+]([O-])c1ccccc1O"]	valid	opera_bp	opera_bp/BP_QR.csv	345	1
100357	88-85-7	CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O	Dinoseb	DTXSID3020207	DTXCID30207	DSSTox_High	CCC(C)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O	InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3	OWZPCEFYPSAJFR-UHFFFAOYSA-N	19436	332.0	1	346	CCC(C)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O	CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	["CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"]	valid	opera_bp	opera_bp/BP_QR.csv	346	1
100361	89-59-8	Cc1ccc(Cl)cc1[N+]([O-])=O	Benzene, 4-chloro-1-methyl-2-nitro-	DTXSID4058994	DTXCID2048662	Public_High	CC1C=CC(Cl)=CC=1[N+]([O-])=O	InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3	SQFLFRQWPBEDHM-UHFFFAOYSA-N	19440	242.0	1	350	CC1C=CC(Cl)=CC=1[N+]([O-])=O	Cc1ccc(Cl)cc1[N+](=O)[O-]	["Cc1ccc(Cl)cc1[N+](=O)[O-]"]	valid	opera_bp	opera_bp/BP_QR.csv	350	1
100362	89-60-1	Cc1cc(c(Cl)cc1)[N+]([O-])=O	Benzene, 1-chloro-4-methyl-2-nitro-	DTXSID9058995	DTXCID7048663	Public_High	CC1=CC(=C(Cl)C=C1)[N+]([O-])=O	InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3	NWESJZZPAJGHRZ-UHFFFAOYSA-N	19441	261.0	1	351	CC1=CC(=C(Cl)C=C1)[N+]([O-])=O	Cc1ccc(Cl)c([N+](=O)[O-])c1	["Cc1ccc(Cl)c([N+](=O)[O-])c1"]	valid	opera_bp	opera_bp/BP_QR.csv	351	1
100364	89-68-9	Cc1cc(O)c(cc1Cl)C(C)C	6-Chlorothymol	DTXSID2041547	DTXCID0021547	DSSTox_Low	CC1C=C(O)C(=CC=1Cl)C(C)C	InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3	KFZXVMNBUMVKLN-UHFFFAOYSA-N	19443	258.5	1	353	CC1C=C(O)C(=CC=1Cl)C(C)C	Cc1cc(O)c(C(C)C)cc1Cl	["Cc1cc(O)c(C(C)C)cc1Cl"]	valid	opera_bp	opera_bp/BP_QR.csv	353	1
100382	90-05-1	COc1ccccc1O	2-Methoxyphenol	DTXSID0023113	DTXCID003113	DSSTox_Low	COC1C=CC=CC=1O	InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3	LHGVFZTZFXWLCP-UHFFFAOYSA-N	19461	205.0	1	371	COC1C=CC=CC=1O	COc1ccccc1O	["COc1ccccc1O"]	valid	opera_bp	opera_bp/BP_QR.csv	371	1
100384	90-12-0	Cc1cccc2ccccc21	1-Methylnaphthalene	DTXSID9020877	DTXCID30877	DSSTox_Low	CC1C=CC=C2C=CC=CC2=1	InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3	QPUYECUOLPXSFR-UHFFFAOYSA-N	19463	244.7	1	373	CC1C=CC=C2C=CC=CC2=1	Cc1cccc2ccccc12	["Cc1cccc2ccccc12"]	valid	opera_bp	opera_bp/BP_QR.csv	373	1
100386	90-14-2	Ic1cccc2ccccc21	Naphthalene, 1-iodo-	DTXSID3059004	DTXCID0048686	Public_High	IC1C=CC=C2C=CC=CC2=1	InChI=1S/C10H7I/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H	NHPPIJMARIVBGU-UHFFFAOYSA-N	19465	302.0	1	375	IC1C=CC=C2C=CC=CC2=1	Ic1cccc2ccccc12	["Ic1cccc2ccccc12"]	valid	opera_bp	opera_bp/BP_QR.csv	375	1
100396	91-00-9	NC(c1ccccc1)c1ccccc1	Benzhydrylamine	DTXSID00238346	DTXCID20160837	Public_Medium	NC(C1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C13H13N/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,14H2	MGHPNCMVUAKAIE-UHFFFAOYSA-N	19475	304.0	1	385	NC(C1C=CC=CC=1)C1C=CC=CC=1	NC(c1ccccc1)c1ccccc1	["NC(c1ccccc1)c1ccccc1"]	valid	opera_bp	opera_bp/BP_QR.csv	385	1
100398	91-02-1	O=C(c1cccc[n]1)c1ccccc1	Methanone, phenyl-2-pyridinyl-	DTXSID7059016	DTXCID1048708	Public_High	O=C(C1=CC=CC=N1)C1C=CC=CC=1	InChI=1S/C12H9NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9H	GCSHUYKULREZSJ-UHFFFAOYSA-N	19477	317.0	1	387	O=C(C1=CC=CC=N1)C1C=CC=CC=1	O=C(c1ccccc1)c1ccccn1	["O=C(c1ccccc1)c1ccccn1"]	valid	opera_bp	opera_bp/BP_QR.csv	387	1
100400	91-16-7	COc1ccccc1OC	1,2-Dimethoxybenzene	DTXSID7047065	DTXCID5027065	DSSTox_Low	COC1=CC=CC=C1OC	InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3	ABDKAPXRBAPSQN-UHFFFAOYSA-N	19479	206.0	1	389	COC1=CC=CC=C1OC	COc1ccccc1OC	["COc1ccccc1OC"]	valid	opera_bp	opera_bp/BP_QR.csv	389	1
100405	91-22-5	c1cccc2[n]cccc21	Quinoline	DTXSID1021798	DTXCID401798	DSSTox_Low	C1=CC=NC2C=CC=CC=21	InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H	SMWDFEZZVXVKRB-UHFFFAOYSA-N	19484	237.1	1	394	C1=CC=NC2C=CC=CC=21	c1ccc2ncccc2c1	["c1ccc2ncccc2c1"]	valid	opera_bp	opera_bp/BP_QR.csv	394	1
100406	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	19485	277.0	1	395	COC1C=CC=CC=1[N+]([O-])=O	COc1ccccc1[N+](=O)[O-]	["COc1ccccc1[N+](=O)[O-]"]	valid	opera_bp	opera_bp/BP_QR.csv	395	1
100413	91-62-3	Cc1cc2ccc[n]c2cc1	6-Methylquinoline	DTXSID3020887	DTXCID50887	DSSTox_Low	CC1=CC2=CC=CN=C2C=C1	InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3	LUYISICIYVKBTA-UHFFFAOYSA-N	19492	258.6	1	402	CC1=CC2=CC=CN=C2C=C1	Cc1ccc2ncccc2c1	["Cc1ccc2ncccc2c1"]	valid	opera_bp	opera_bp/BP_QR.csv	402	1
100422	92-36-4	Cc1cc2[s]c([n]c2cc1)-c1ccc(N)cc1	Dehydrothio-4-toluidine	DTXSID5024502	DTXCID204502	DSSTox_Low	CC1C=C2SC(=NC2=CC=1)C1C=CC(N)=CC=1	InChI=1S/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3	XRTJYEIMLZALBD-UHFFFAOYSA-N	19501	434.0	1	411	CC1C=C2SC(=NC2=CC=1)C1C=CC(N)=CC=1	Cc1ccc2nc(-c3ccc(N)cc3)sc2c1	["Cc1ccc2nc(-c3ccc(N)cc3)sc2c1"]	valid	opera_bp	opera_bp/BP_QR.csv	411	1
100426	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	19505	256.1	1	415	C1=CC=CC=C1C1C=CC=CC=1	c1ccc(-c2ccccc2)cc1	["c1ccc(-c2ccccc2)cc1"]	valid	opera_bp	opera_bp/BP_QR.csv	415	1
100428	92-59-1	CCN(Cc1ccccc1)c1ccccc1	N-Ethyl-N-phenyl benzylamine	DTXSID0025315	DTXCID405315	DSSTox_Low	CCN(CC1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C15H17N/c1-2-16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3	HSZCJVZRHXPCIA-UHFFFAOYSA-N	19507	288.0	1	417	CCN(CC1C=CC=CC=1)C1C=CC=CC=1	CCN(Cc1ccccc1)c1ccccc1	["CCN(Cc1ccccc1)c1ccccc1"]	valid	opera_bp	opera_bp/BP_QR.csv	417	1
100429	92-66-0	Brc1ccc(cc1)-c1ccccc1	4-Bromobiphenyl	DTXSID4024640	DTXCID804640	DSSTox_Low	BrC1C=CC(=CC=1)C1C=CC=CC=1	InChI=1S/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H	PKJBWOWQJHHAHG-UHFFFAOYSA-N	19508	310.0	1	418	BrC1C=CC(=CC=1)C1C=CC=CC=1	Brc1ccc(-c2ccccc2)cc1	["Brc1ccc(-c2ccccc2)cc1"]	valid	opera_bp	opera_bp/BP_QR.csv	418	1
100430	92-67-1	Nc1ccc(cc1)-c1ccccc1	4-Biphenylamine	DTXSID5020071	DTXCID9071	DSSTox_Low	NC1C=CC(=CC=1)C1C=CC=CC=1	InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2	DMVOXQPQNTYEKQ-UHFFFAOYSA-N	19509	302.0	1	419	NC1C=CC(=CC=1)C1C=CC=CC=1	Nc1ccc(-c2ccccc2)cc1	["Nc1ccc(-c2ccccc2)cc1"]	valid	opera_bp	opera_bp/BP_QR.csv	419	1
100433	92-81-9	C1c2ccccc2Nc2ccccc21	Acridine, 9,10-dihydro-	DTXSID4073887	DTXCID9048776	Public_High	C1C2=CC=CC=C2NC2C=CC=CC=21	InChI=1S/C13H11N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8,14H,9H2	HJCUTNIGJHJGCF-UHFFFAOYSA-N	19512	347.0	1	422	C1C2=CC=CC=C2NC2C=CC=CC=21	c1ccc2c(c1)Cc1ccccc1N2	["c1ccc2c(c1)Cc1ccccc1N2"]	valid	opera_bp	opera_bp/BP_QR.csv	422	1
100434	92-83-1	C1c2ccccc2Oc2ccccc21	9H-Xanthene	DTXSID1059070	DTXCID9048778	Public_High	C1C2=CC=CC=C2OC2C=CC=CC=21	InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2	GJCOSYZMQJWQCA-UHFFFAOYSA-N	19513	311.0	1	423	C1C2=CC=CC=C2OC2C=CC=CC=21	c1ccc2c(c1)Cc1ccccc1O2	["c1ccc2c(c1)Cc1ccccc1O2"]	valid	opera_bp	opera_bp/BP_QR.csv	423	1
100436	92-85-3	c1cccc2Sc3ccccc3Sc21	Thianthrene	DTXSID6059071	DTXCID4048779	Public_High	C1=CC=CC2SC3=CC=CC=C3SC=21	InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H	GVIJJXMXTUZIOD-UHFFFAOYSA-N	19515	365.0	1	425	C1=CC=CC2SC3=CC=CC=C3SC=21	c1ccc2c(c1)Sc1ccccc1S2	["c1ccc2c(c1)Sc1ccccc1S2"]	valid	opera_bp	opera_bp/BP_QR.csv	425	1
100437	92-86-4	Brc1ccc(cc1)-c1ccc(Br)cc1	1,1'-Biphenyl, 4,4'-dibromo-	DTXSID1059072	DTXCID3048780	Public_High	BrC1C=CC(=CC=1)C1C=CC(Br)=CC=1	InChI=1S/C12H8Br2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H	HQJQYILBCQPYBI-UHFFFAOYSA-N	19516	357.5	1	426	BrC1C=CC(=CC=1)C1C=CC(Br)=CC=1	Brc1ccc(-c2ccc(Br)cc2)cc1	["Brc1ccc(-c2ccc(Br)cc2)cc1"]	valid	opera_bp	opera_bp/BP_QR.csv	426	1
100440	92-93-3	[O-][N+](=O)c1ccc(cc1)-c1ccccc1	4-Nitrobiphenyl	DTXSID9041522	DTXCID7021522	DSSTox_Low	[O-][N+](=O)C1C=CC(=CC=1)C1C=CC=CC=1	InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H	BAJQRLZAPXASRD-UHFFFAOYSA-N	19519	340.0	1	429	[O-][N+](=O)C1C=CC(=CC=1)C1C=CC=CC=1	O=[N+]([O-])c1ccc(-c2ccccc2)cc1	["O=[N+]([O-])c1ccc(-c2ccccc2)cc1"]	valid	opera_bp	opera_bp/BP_QR.csv	429	1
100442	92-95-5	O=C=Nc1ccc(cc1)-c1ccccc1	4-Biphenylyl isocyanate	DTXSID30394186	DTXCID20345046	Public_Low	O=C=NC1C=CC(=CC=1)C1C=CC=CC=1	InChI=1S/C13H9NO/c15-10-14-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H	WIRPZDICFIIBRF-UHFFFAOYSA-N	19521	283.0	1	431	O=C=NC1C=CC(=CC=1)C1C=CC=CC=1	O=C=Nc1ccc(-c2ccccc2)cc1	["O=C=Nc1ccc(-c2ccccc2)cc1"]	valid	opera_bp	opera_bp/BP_QR.csv	431	1
100445	93-03-8	COc1ccc(CO)cc1OC	Benzenemethanol, 3,4-dimethoxy-	DTXSID1059076	DTXCID2048826	Public_High	COC1C=CC(CO)=CC=1OC	InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3	OEGPRYNGFWGMMV-UHFFFAOYSA-N	19524	298.0	1	434	COC1C=CC(CO)=CC=1OC	COc1ccc(CO)cc1OC	["COc1ccc(CO)cc1OC"]	valid	opera_bp	opera_bp/BP_QR.csv	434	1
100446	93-04-9	COc1cc2ccccc2cc1	2-Methoxynaphthalene	DTXSID7044392	DTXCID5024392	DSSTox_Low	COC1=CC2C=CC=CC=2C=C1	InChI=1S/C11H10O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3	LUZDYPLAQQGJEA-UHFFFAOYSA-N	19525	274.0	1	435	COC1=CC2C=CC=CC=2C=C1	COc1ccc2ccccc2c1	["COc1ccc2ccccc2c1"]	valid	opera_bp	opera_bp/BP_QR.csv	435	1
100450	93-16-3	CC=Cc1cc(OC)c(cc1)OC	4-Prop-1-enylveratrole	DTXSID0052621	DTXCID4031194	DSSTox_Low	CC=CC1=CC(OC)=C(C=C1)OC	InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3	NNWHUJCUHAELCL-UHFFFAOYSA-N	19529	270.5	1	439	CC=CC1=CC(OC)=C(C=C1)OC	CC=Cc1ccc(OC)c(OC)c1	["CC=Cc1ccc(OC)c(OC)c1"]	valid	opera_bp	opera_bp/BP_QR.csv	439	1
100453	93-28-7	CC(=O)Oc1ccc(CC=C)cc1OC	Acetyleugenol	DTXSID5052624	DTXCID9031197	DSSTox_Low	CC(=O)OC1C=CC(CC=C)=CC=1OC	InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3	SCCDQYPEOIRVGX-UHFFFAOYSA-N	19532	281.0	1	442	CC(=O)OC1C=CC(CC=C)=CC=1OC	C=CCc1ccc(OC(C)=O)c(OC)c1	["C=CCc1ccc(OC(C)=O)c(OC)c1"]	valid	opera_bp	opera_bp/BP_QR.csv	442	1
100456	93-51-6	Cc1ccc(O)c(c1)OC	2-Methoxy-4-methylphenol	DTXSID6047105	DTXCID4027105	DSSTox_Low	CC1C=C(OC)C(O)=CC=1	InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3	PETRWTHZSKVLRE-UHFFFAOYSA-N	19535	221.0	1	445	CC1C=C(OC)C(O)=CC=1	COc1cc(C)ccc1O	["COc1cc(C)ccc1O"]	valid	opera_bp	opera_bp/BP_QR.csv	445	1
100457	93-53-8	CC(C=O)c1ccccc1	Hydratropaldehyde	DTXSID0052629	DTXCID1031202	DSSTox_Low	CC(C=O)C1C=CC=CC=1	InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3	IQVAERDLDAZARL-UHFFFAOYSA-N	19536	203.5	1	446	CC(C=O)C1C=CC=CC=1	CC(C=O)c1ccccc1	["CC(C=O)c1ccccc1"]	valid	opera_bp	opera_bp/BP_QR.csv	446	1
100458	93-54-9	CCC(O)c1ccccc1	1-Phenyl-1-propanol	DTXSID2044474	DTXCID0024474	DSSTox_High	CCC(O)C1C=CC=CC=1	InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3	DYUQAZSOFZSPHD-UHFFFAOYSA-N	19537	219.0	1	447	CCC(O)C1C=CC=CC=1	CCC(O)c1ccccc1	["CCC(O)c1ccccc1"]	valid	opera_bp	opera_bp/BP_QR.csv	447	1
100462	93-60-7	COC(=O)c1ccc[n]c1	Methyl nicotinate	DTXSID7044471	DTXCID5024471	DSSTox_High	COC(=O)C1C=CC=NC=1	InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3	YNBADRVTZLEFNH-UHFFFAOYSA-N	19541	204.0	1	451	COC(=O)C1C=CC=NC=1	COC(=O)c1cccnc1	["COC(=O)c1cccnc1"]	valid	opera_bp	opera_bp/BP_QR.csv	451	1
100470	94-08-6	Cc1ccc(cc1)C(=O)OCC	Ethyl 4-methylbenzoate	DTXSID5048211	DTXCID3028186	DSSTox_Low	CC1C=CC(=CC=1)C(=O)OCC	InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3	NWPWRAWAUYIELB-UHFFFAOYSA-N	19548	232.0	1	458	CC1C=CC(=CC=1)C(=O)OCC	CCOC(=O)c1ccc(C)cc1	["CCOC(=O)c1ccc(C)cc1"]	valid	opera_bp	opera_bp/BP_QR.csv	458	1
100471	94-09-7	CCOC(=O)c1ccc(N)cc1	Benzocaine	DTXSID8021804	DTXCID301804	DSSTox_Low	CCOC(=O)C1C=CC(N)=CC=1	InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3	BLFLLBZGZJTVJG-UHFFFAOYSA-N	19549	310.0	1	459	CCOC(=O)C1C=CC(N)=CC=1	CCOC(=O)c1ccc(N)cc1	["CCOC(=O)c1ccc(N)cc1"]	valid	opera_bp	opera_bp/BP_QR.csv	459	1
100489	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	19567	231.0	1	477	C1=NC2=CC=CC=C2S1	c1ccc2scnc2c1	["c1ccc2scnc2c1"]	valid	opera_bp	opera_bp/BP_QR.csv	477	1
100490	95-20-5	Cc1cc2ccccc2[nH]1	1H-Indole, 2-methyl-	DTXSID5059117	DTXCID8048947	Public_High	CC1=CC2=CC=CC=C2N1	InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3	BHNHHSOHWZKFOX-UHFFFAOYSA-N	19568	272.0	1	478	CC1=CC2=CC=CC=C2N1	Cc1cc2ccccc2[nH]1	["Cc1cc2ccccc2[nH]1"]	valid	opera_bp	opera_bp/BP_QR.csv	478	1
100491	95-21-6	Cc1[n]c2ccccc2o1		DTXSID50870432	DTXCID90818156		CC1=NC2C=CC=CC=2O1	InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3	DQSHFKPKFISSNM-UHFFFAOYSA-N	19569	200.5	1	479	CC1=NC2C=CC=CC=2O1	Cc1nc2ccccc2o1	["Cc1nc2ccccc2o1"]	valid	opera_bp	opera_bp/BP_QR.csv	479	1
100494	95-48-7	Cc1ccccc1O	o-Cresol	DTXSID8021808	DTXCID901808	DSSTox_Low	CC1C=CC=CC=1O	InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3	QWVGKYWNOKOFNN-UHFFFAOYSA-N	19572	191.0	1	482	CC1C=CC=CC=1O	Cc1ccccc1O	["Cc1ccccc1O"]	valid	opera_bp	opera_bp/BP_QR.csv	482	1

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OPERA boiling points

OPERA experimental endpoint data for boiling points. 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_bp", "000_BP_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_BP_QR`	train, test	5,434	`BP` (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 5,434 SMILES were read with RDKit.
15% undefined stereo: 15% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
5,433 labeled molecules: 5,433 molecules have a label.
source split: train / test: The source divides the data into train (4,076 rows), test (1,358 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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