Datasets:

liuganghuggingface
/

moldata-opera_biodeg

ChemID stringlengths 6 6	CAS stringlengths 7 17	Original_SMILES stringlengths 6 42	preferred_name stringlengths 0 27	dsstox_substance_id stringlengths 13 27	dsstox_compound_id stringlengths 11 14	qc_level stringclasses 5 values	Canonical_QSARr stringlengths 6 50	InChI_Code_QSARr stringlengths 34 123	InChI Key_QSARr stringlengths 27 27	MPID stringlengths 3 7	LogHalfLife stringlengths 3 7	Tr_1_Tst_0 stringclasses 1 value	source_sdf_record stringlengths 1 3	SMILES_original stringlengths 6 50	SMILES_canonical stringlengths 6 42	structure_key stringlengths 10 46	structure_status stringclasses 1 value	source_dataset stringclasses 1 value	source_table stringclasses 1 value	source_row_first int64 1 150	observation_count int64 1 1
100005	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	156	1.2788	1	5	CCC(C)(C)C	CCC(C)(C)C	["CCC(C)(C)C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	5	1
100006	83-32-9	C1Cc2cccc3cccc1c23	Acenaphthene	DTXSID3021774	DTXCID201774	DSSTox_Low	C1CC2=CC=CC3=CC=CC1=C23	InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2	CWRYPZZKDGJXCA-UHFFFAOYSA-N	157	1.5911	1	6	C1CC2=CC=CC3=CC=CC1=C23	c1cc2c3c(cccc3c1)CC2	["c1cc2c3c(cccc3c1)CC2"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	6	1
100007	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	158	1.6232	1	7	C1=CC2C=CC=CC=2C2C=CC=CC=21	c1ccc2c(c1)ccc1ccccc12	["c1ccc2c(c1)ccc1ccccc12"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	7	1
100009	90-12-0\|1321-94-4	Cc1cccc2ccccc21	1-Methylnaphthalene	DTXSID9020877\|DTXSID3025625	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	160\|278	0.96215	1	9	CC1C=CC=C2C=CC=CC2=1	Cc1cccc2ccccc12	["Cc1cccc2ccccc12"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	9	1
100023	108-08-7	CC(C)CC(C)C	2,4-Dimethylpentane	DTXSID2059358	DTXCID0033099	Public_High	CC(C)CC(C)C	InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3	BZHMBWZPUJHVEE-UHFFFAOYSA-N	174	1.6812	1	23	CC(C)CC(C)C	CC(C)CC(C)C	["CC(C)CC(C)C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	23	1
100035	112-95-8	CCCCCCCCCCCCCCCCCCCC	Eicosane	DTXSID1025227	DTXCID305227	DSSTox_Low	CCCCCCCCCCCCCCCCCCCC	InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3	CBFCDTFDPHXCNY-UHFFFAOYSA-N	186	1.3979	1	35	CCCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCCC	["CCCCCCCCCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	35	1
100037	120-12-7	c1c2ccccc2cc2ccccc21	Anthracene	DTXSID0023878	DTXCID203878	DSSTox_Low	C1=C2C=CC=CC2=CC2C=CC=CC=21	InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H	MWPLVEDNUUSJAV-UHFFFAOYSA-N	188	2.0899	1	37	C1=C2C=CC=CC2=CC2C=CC=CC=21	c1ccc2cc3ccccc3cc2c1	["c1ccc2cc3ccccc3cc2c1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	37	1
100046	192-97-2	c1cc2cccc3c2c2c(cccc21)c1ccccc31	Benzo(e)pyrene	DTXSID3023764	DTXCID103764	DSSTox_High	C1=CC2=CC=CC3C2=C2C(C=CC=C21)=C1C=CC=CC=31	InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H	TXVHTIQJNYSSKO-UHFFFAOYSA-N	197	2.5623	1	46	C1=CC2=CC=CC3C2=C2C(C=CC=C21)=C1C=CC=CC=31	c1ccc2c(c1)c1cccc3ccc4cccc2c4c31	["c1ccc2c(c1)c1cccc3ccc4cccc2c4c31"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	46	1
100047	193-39-5	c1c2c3c4c5c1cccc5ccc4ccc3-c1ccccc1-2	Indeno(1,2,3-cd)pyrene	DTXSID8024153	DTXCID304153	DSSTox_Low	C1=C2C3C4C5C(C=CC=4C=CC=3C3C=CC=CC=32)=CC=CC=51	InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H	SXQBHARYMNFBPS-UHFFFAOYSA-N	198	2.5185	1	47	C1=C2C3C4C5C(C=CC=4C=CC=3C3C=CC=CC=32)=CC=CC=51	c1ccc2c(c1)-c1ccc3ccc4cccc5cc-2c1c3c45	["c1ccc2c(c1)-c1ccc3ccc4cccc5cc-2c1c3c45"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	47	1
100049	203-12-3	c1cc2cccc3c2c2c4c3cccc4ccc21	Benzo[ghi]fluoranthene	DTXSID4075455	DTXCID1036254	Public_High	C1=CC=C2C=CC3=CC=C4C=CC=C5C4=C3C2=C51	InChI=1S/C18H10/c1-3-11-7-9-13-10-8-12-4-2-6-15-14(5-1)16(11)18(13)17(12)15/h1-10H	YEIHPPOCKIHUQJ-UHFFFAOYSA-N	200	2.5441	1	49	C1=CC=C2C=CC3=CC=C4C=CC=C5C4=C3C2=C51	c1cc2c3c(c1)ccc1ccc4cccc-2c4c13	["c1cc2c3c(c1)ccc1ccc4cccc-2c4c13"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	49	1
100051	205-99-2	c1c2c3c(cccc3-c3ccccc3-2)c2ccccc21	Benzo(b)fluoranthene	DTXSID0023907	DTXCID903907	DSSTox_Low	C1=C2C3C(=CC=CC=3C3C=CC=CC=31)C1C=CC=CC=12	InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H	FTOVXSOBNPWTSH-UHFFFAOYSA-N	202	2.4502	1	51	C1=C2C3C(=CC=CC=3C3C=CC=CC=31)C1C=CC=CC=12	c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13	["c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	51	1
100053	207-08-9	c1c2-c3cccc4cccc(c43)-c2cc2ccccc21	Benzo(k)fluoranthene	DTXSID0023909	DTXCID703909	DSSTox_Low	C1C2C3C=CC=C4C=CC=C(C4=3)C=2C=C2C=CC=CC2=1	InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H	HAXBIWFMXWRORI-UHFFFAOYSA-N	204	2.5453	1	53	C1C2C3C=CC=C4C=CC=C(C4=3)C=2C=C2C=CC=CC2=1	c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12	["c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	53	1
100054	208-96-8	c1ccc2C=Cc3cccc1c32	Acenaphthylene	DTXSID3023845	DTXCID103845	DSSTox_Low	C1=CC=C2C=CC=C3C=CC1=C32	InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H	HXGDTGSAIMULJN-UHFFFAOYSA-N	205	1.5798	1	54	C1=CC=C2C=CC=C3C=CC1=C32	C1=Cc2cccc3cccc1c23	["C1=Cc2cccc3cccc1c23"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	54	1
100057	238-84-6	C1c2c3ccccc3ccc2-c2ccccc21	11H-Benzo[a]fluorene	DTXSID3075204	DTXCID3036943	Public_High	C1C2C(=CC=C3C=CC=CC3=2)C2=CC=CC=C21	InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2	HKMTVMBEALTRRR-UHFFFAOYSA-N	208	2.1492	1	57	C1C2C(=CC=C3C=CC=CC3=2)C2=CC=CC=C21	c1ccc2c(c1)Cc1c-2ccc2ccccc12	["c1ccc2c(c1)Cc1c-2ccc2ccccc12"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	57	1
100062	496-11-7	C1CCc2ccccc21	Indan	DTXSID4052132	DTXCID9030701	DSSTox_High	C1CCC2=CC=CC=C21	InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2	PQNFLJBBNBOBRQ-UHFFFAOYSA-N	213	0.7782	1	62	C1CCC2=CC=CC=C21	c1ccc2c(c1)CCC2	["c1ccc2c(c1)CCC2"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	62	1
100063	526-73-8	Cc1c(C)cccc1C	1,2,3-Trimethylbenzene	DTXSID8047769	DTXCID7027750	DSSTox_Low	CC1C=CC=C(C)C=1C	InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3	FYGHSUNMUKGBRK-UHFFFAOYSA-N	214	0.6021	1	63	CC1C=CC=C(C)C=1C	Cc1cccc(C)c1C	["Cc1cccc(C)c1C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	63	1
100066	540-84-1	CC(C)CC(C)(C)C	2,2,4-Trimethylpentane	DTXSID7024370	DTXCID104370	DSSTox_Low	CC(C)CC(C)(C)C	InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3	NHTMVDHEPJAVLT-UHFFFAOYSA-N	217	1.6021	1	66	CC(C)CC(C)(C)C	CC(C)CC(C)(C)C	["CC(C)CC(C)(C)C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	66	1
100070	562-49-2	CC(C)(CC)CC	Pentane,3,3-dimethyl-	DTXSID0049319	DTXCID9029275	DSSTox_Low	CC(C)(CC)CC	InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3	AEXMKKGTQYQZCS-UHFFFAOYSA-N	221	0.9542	1	70	CC(C)(CC)CC	CCC(C)(C)CC	["CCC(C)(C)CC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	70	1
100085	590-73-8	CCCCC(C)(C)C	Hexane, 2,2-dimethyl-	DTXSID9073200	DTXCID7042518	Public_High	CCCCC(C)(C)C	InChI=1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3	FLTJDUOFAQWHDF-UHFFFAOYSA-N	236	0.6021	1	85	CCCCC(C)(C)C	CCCCC(C)(C)C	["CCCCC(C)(C)C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	85	1
100086	591-76-4	CCCCC(C)C	2-Methylhexane	DTXSID5052256	DTXCID0030827	DSSTox_Low	CCCCC(C)C	InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3	GXDHCNNESPLIKD-UHFFFAOYSA-N	237	0.4771	1	86	CCCCC(C)C	CCCCC(C)C	["CCCCC(C)C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	86	1
100094	619-99-8	CCCC(CC)CC	3-Ethylhexane	DTXSID6060713	DTXCID5043186	Public_High	CCCC(CC)CC	InChI=1S/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3	SFRKSDZMZHIISH-UHFFFAOYSA-N	245	0.6021	1	94	CCCC(CC)CC	CCCC(CC)CC	["CCCC(CC)CC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	94	1
100096	622-96-8	Cc1ccc(CC)cc1	4-Ethyltoluene	DTXSID9029194	DTXCID409194	DSSTox_Low	CC1C=CC(CC)=CC=1	InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3	JRLPEMVDPFPYPJ-UHFFFAOYSA-N	247	0.6021	1	96	CC1C=CC(CC)=CC=1	CCc1ccc(C)cc1	["CCc1ccc(C)cc1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	96	1
100100	629-78-7	CCCCCCCCCCCCCCCCC	Heptadecane	DTXSID7047061	DTXCID5027061	DSSTox_Low	CCCCCCCCCCCCCCCCC	InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3	NDJKXXJCMXVBJW-UHFFFAOYSA-N	251	1.301	1	100	CCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCC	["CCCCCCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	100	1
100106	630-02-4	CCCCCCCCCCCCCCCCCCCCCCCCCCCC	Octacosane	DTXSID6058639	DTXCID4032326	DSSTox_Low	CCCCCCCCCCCCCCCCCCCCCCCCCCCC	InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3	ZYURHZPYMFLWSH-UHFFFAOYSA-N	257	2.0969	1	106	CCCCCCCCCCCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCCCCCCCCCCC	["CCCCCCCCCCCCCCCCCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	106	1
100108	630-04-6	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Hentriacontane	DTXSID0075443	DTXCID3043603	Public_High	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3	IUJAMGNYPWYUPM-UHFFFAOYSA-N	259	2.4409	1	108	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	["CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	108	1
100121	933-98-2	CCc1cccc(C)c1C		DTXSID00865479	DTXCID70813881		CCC1C=CC=C(C)C=1C	InChI=1S/C10H14/c1-4-10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3	QUBBAXISAHIDNM-UHFFFAOYSA-N	271	0.7782	1	120	CCC1C=CC=C(C)C=1C	CCc1cccc(C)c1C	["CCc1cccc(C)c1C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	120	1
100147	3221-61-2	CCCCCCC(C)C		DTXSID30863125	DTXCID20811791		CCCCCCC(C)C	InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3	ZUBZATZOEPUUQF-UHFFFAOYSA-N	296	0.699	1	144	CCCCCCC(C)C	CCCCCCC(C)C	["CCCCCCC(C)C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	144	1
100001	50-32-8	c1c2ccccc2c2ccc3cccc4ccc1c2c34	Benzo(a)pyrene	DTXSID2020139	DTXCID40139	DSSTox_Low	C1C2=CC=C3C=CC=C4C=CC(C2=C34)=C2C=CC=CC2=1	InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H	FMMWHPNWAFZXNH-UHFFFAOYSA-N	152	2.3502	1	1	C1C2=CC=C3C=CC=C4C=CC(C2=C34)=C2C=CC=CC2=1	c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34	["c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	1	1
100013	95-13-6	C1C=Cc2ccccc21	Indene	DTXSID8042052	DTXCID6022052	DSSTox_Low	C1C=CC2C=CC=CC=21	InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2	YBYIRNPNPLQARY-UHFFFAOYSA-N	164	0.4771	1	13	C1C=CC2C=CC=CC=21	C1=Cc2ccccc2C1	["C1=Cc2ccccc2C1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	13	1
100015	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	166	0.7782	1	15	CC1C=CC=CC=1C	Cc1ccccc1C	["Cc1ccccc1C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	15	1
100018	96-37-7	CC1CCCC1	Methylcyclopentane	DTXSID3025590	DTXCID205590	DSSTox_Low	CC1CCCC1	InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3	GDOPTJXRTPNYNR-UHFFFAOYSA-N	169	0.6021	1	18	CC1CCCC1	CC1CCCC1	["CC1CCCC1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	18	1
100019	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	170	1.1761	1	19	CC(C)C1C=CC=CC=1	CC(C)c1ccccc1	["CC(C)c1ccccc1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	19	1
100022	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	173	0.9542	1	22	CC1C=CC(C)=CC=1	Cc1ccc(C)cc1	["Cc1ccc(C)cc1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	22	1
100030	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	181	1.699	1	30	C1CCCCC1	C1CCCCC1	["C1CCCCC1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	30	1
100050	205-82-3	c1cc2c(c3ccccc31)-c1cccc3cccc-2c31	Benzo(j)fluoranthene	DTXSID8052691	DTXCID8031289	DSSTox_Low	C1=CC=CC2C3=C(C=CC=21)C1=CC=CC2=CC=CC3=C21	InChI=1S/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H	KHNYNFUTFKJLDD-UHFFFAOYSA-N	201	2.4771	1	50	C1=CC=CC2C3=C(C=CC=21)C1=CC=CC2=CC=CC3=C21	c1ccc2c3c(ccc2c1)-c1cccc2cccc-3c12	["c1ccc2c3c(ccc2c1)-c1cccc2cccc-3c12"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	50	1
100067	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	218	1.2304	1	67	CCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCC	["CCCCCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	67	1
100069	560-21-4	CCC(C)(C)C(C)C	Pentane, 2,3,3-trimethyl-	DTXSID2060333	DTXCID7042015	Public_High	CCC(C)(C)C(C)C	InChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3	OKVWYBALHQFVFP-UHFFFAOYSA-N	220	1.7243	1	69	CCC(C)(C)C(C)C	CCC(C)(C)C(C)C	["CCC(C)(C)C(C)C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	69	1
100071	563-16-6	CCC(C)(C)CCC	3,3-Dimethylhexane	DTXSID2073194	DTXCID4042046	Public_High	CCC(C)(C)CCC	InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3	KUMXLFIBWFCMOJ-UHFFFAOYSA-N	222	0.699	1	71	CCC(C)(C)CCC	CCCC(C)(C)CC	["CCCC(C)(C)CC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	71	1
100073	565-59-3	CC(C)C(C)CC		DTXSID20862203	DTXCID90811001		CC(C)C(C)CC	InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3	WGECXQBGLLYSFP-UHFFFAOYSA-N	224	0.8451	1	73	CC(C)C(C)CC	CCC(C)C(C)C	["CCC(C)C(C)C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	73	1
100075	571-58-4	Cc1ccc(C)c2ccccc12	1,4-Dimethylnaphthalene	DTXSID8035423	DTXCID6015423	DSSTox_Low	CC1=CC=C(C)C2C=CC=CC1=2	InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3	APQSQLNWAIULLK-UHFFFAOYSA-N	226	1.1761	1	75	CC1=CC=C(C)C2C=CC=CC1=2	Cc1ccc(C)c2ccccc12	["Cc1ccc(C)c2ccccc12"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	75	1
100078	583-57-3	CC1CCCCC1C	1,2-Dimethylcyclohexane	DTXSID50858730	DTXCID50809464	DSSTox_Low	CC1CCCCC1C	InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3	KVZJLSYJROEPSQ-UHFFFAOYSA-N	229	1.2553	1	78	CC1CCCCC1C	CC1CCCCC1C	["CC1CCCCC1C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	78	1
100089	593-45-3	CCCCCCCCCCCCCCCCCC	Octadecane	DTXSID9047172	DTXCID7027172	DSSTox_Low	CCCCCCCCCCCCCCCCCC	InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3	RZJRJXONCZWCBN-UHFFFAOYSA-N	240	1.3222	1	89	CCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCC	["CCCCCCCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	89	1
100101	629-92-5	CCCCCCCCCCCCCCCCCCC	Nonadecane	DTXSID9047170	DTXCID7027170	DSSTox_Low	CCCCCCCCCCCCCCCCCCC	InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3	LQERIDTXQFOHKA-UHFFFAOYSA-N	252	1.2553	1	101	CCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCC	["CCCCCCCCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	101	1
100109	630-05-7	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Tritriacontane	DTXSID5075444	DTXCID8043604	Public_High	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3	SUJUOAZFECLBOA-UHFFFAOYSA-N	260	2.5599	1	109	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	["CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	109	1
100111	638-67-5	CCCCCCCCCCCCCCCCCCCCCCC	Tricosane	DTXSID7047699	DTXCID5027697	DSSTox_Low	CCCCCCCCCCCCCCCCCCCCCCC	InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3	FIGVVZUWCLSUEI-UHFFFAOYSA-N	261	2.1614	1	110	CCCCCCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCCCCCC	["CCCCCCCCCCCCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	110	1
100117	824-22-6	Cc1cccc2CCCc21	4-Methylindan	DTXSID7073931	DTXCID7048293	Public_High	CC1=CC=CC2CCCC=21	InChI=1S/C10H12/c1-8-4-2-5-9-6-3-7-10(8)9/h2,4-5H,3,6-7H2,1H3	LNNSODHYZXCEJP-UHFFFAOYSA-N	267	0.301	1	116	CC1=CC=CC2CCCC=21	Cc1cccc2c1CCC2	["Cc1cccc2c1CCC2"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	116	1
100118	832-69-9	Cc1cccc2c3ccccc3ccc21	1-Methyl phenanthrene	DTXSID6025648	DTXCID105648	DSSTox_Low	CC1C=CC=C2C3=CC=CC=C3C=CC2=1	InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3	DOWJXOHBNXRUOD-UHFFFAOYSA-N	268	1.3617	1	117	CC1C=CC=C2C3=CC=CC=C3C=CC2=1	Cc1cccc2c1ccc1ccccc12	["Cc1cccc2c1ccc1ccccc12"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	117	1
100123	934-80-5	CCc1cc(C)c(C)cc1	1,2-Dimethyl-4-ethylbenzene	DTXSID6061317	DTXCID8048864	Public_High	CCC1=CC(C)=C(C)C=C1	InChI=1S/C10H14/c1-4-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3	SBUYFICWQNHBCM-UHFFFAOYSA-N	273	0.699	1	122	CCC1=CC(C)=C(C)C=C1	CCc1ccc(C)c(C)c1	["CCc1ccc(C)c(C)c1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	122	1
100126	1074-17-5	Cc1ccccc1CCC	1-Methyl-2-propylbenzene	DTXSID4061466	DTXCID2033075	Public_High	CC1C=CC=CC=1CCC	InChI=1S/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3	YQZBFMJOASEONC-UHFFFAOYSA-N	276	0.4771	1	125	CC1C=CC=CC=1CCC	CCCc1ccccc1C	["CCCc1ccccc1C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	125	1
100127	1120-21-4	CCCCCCCCCCC	Undecane	DTXSID9021689	DTXCID301689	DSSTox_High	CCCCCCCCCCC	InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3	RSJKGSCJYJTIGS-UHFFFAOYSA-N	277	0.8451	1	126	CCCCCCCCCCC	CCCCCCCCCCC	["CCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	126	1
100133	1758-88-9	CCc1cc(C)ccc1C	2-Ethyl-p-xylene	DTXSID0061951	DTXCID5035587	Public_High	CCC1C=C(C)C=CC=1C	InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3	AXIUBBVSOWPLDA-UHFFFAOYSA-N	282	0.4771	1	130	CCC1C=C(C)C=CC=1C	CCc1cc(C)ccc1C	["CCc1cc(C)ccc1C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	130	1
100139	2216-34-4	CC(CCC)CCCC		DTXSID90862876	DTXCID10811583		CC(CCC)CCCC	InChI=1S/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3	DOGIHOCMZJUJNR-UHFFFAOYSA-N	288	0.699	1	136	CC(CCC)CCCC	CCCCC(C)CCC	["CCCCC(C)CCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	136	1
100140	2292-79-7	C1C2C3CC4CC5C(CC1CC53)C2C4	Congressane	DTXSID60177464	DTXCID9099955	Public_Medium	C1C2C3CC4CC5C(CC1CC53)C2C4	InChI=1S/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2	ZICQBHNGXDOVJF-UHFFFAOYSA-N	289	3.301	1	137	C1C2C3CC4CC5C(CC1CC53)C2C4	C1C2CC3C4CC5CC(C14)C(C2)C3C5	["C1C2CC3C4CC5CC(C14)C(C2)C3C5"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	137	1
100143	2452-99-5	CC1CCCC1C		DTXSID80873330	DTXCID10811649		CC1CCCC1C	InChI=1S/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3	RIRARCHMRDHZAR-UHFFFAOYSA-N	292	0.6021	1	140	CC1CCCC1C	CC1CCCC1C	["CC1CCCC1C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	140	1
100144	2453-00-1	CC1CC(C)CC1		DTXSID10871849	DTXCID10819468		CC1CC(C)CC1	InChI=1S/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3	XAZKFISIRYLAEE-UHFFFAOYSA-N	293	0.6021	1	141	CC1CC(C)CC1	CC1CCC(C)C1	["CC1CCC(C)C1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	141	1
100145	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	294	1.3617	1	142	CC1C=C2C=CC3=CC=CC=C3C2=CC=1	Cc1ccc2c(ccc3ccccc32)c1	["Cc1ccc2c(ccc3ccccc32)c1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	142	1
100152	14167-59-0	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	Tetratriacontane	DTXSID7058622	DTXCID1032309	DSSTox_Low	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	InChI=1S/C34H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3	GWVDBZWVFGFBCN-UHFFFAOYSA-N	298	2.5832	1	146	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	["CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	146	1
100011	91-57-6	Cc1cc2ccccc2cc1	2-Methylnaphthalene	DTXSID4020878	DTXCID60878	DSSTox_Low	CC1=CC2=CC=CC=C2C=C1	InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3	QIMMUPPBPVKWKM-UHFFFAOYSA-N	162	1.1461	1	11	CC1=CC2=CC=CC=C2C=C1	Cc1ccc2ccccc2c1	["Cc1ccc2ccccc2c1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	11	1
100014	95-15-8	c1cccc2[s]ccc21	Benzothiophene	DTXSID2052736	DTXCID9031276	DSSTox_High	C1=CC=CC2SC=CC=21	InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H	FCEHBMOGCRZNNI-UHFFFAOYSA-N	165	1.3979	1	14	C1=CC=CC2SC=CC=21	c1ccc2sccc2c1	["c1ccc2sccc2c1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	14	1
100021	103-65-1	CCCc1ccccc1	Propylbenzene	DTXSID3042219	DTXCID1022219	DSSTox_Low	CCCC1C=CC=CC=1	InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3	ODLMAHJVESYWTB-UHFFFAOYSA-N	172	0.6021	1	21	CCCC1C=CC=CC=1	CCCc1ccccc1	["CCCc1ccccc1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	21	1
100025	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	176	0.4771	1	25	CC1C=C(C)C=C(C)C=1	Cc1cc(C)cc(C)c1	["Cc1cc(C)cc(C)c1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	25	1
100027	108-88-3	Cc1ccccc1	Toluene	DTXSID7021360	DTXCID501360	DSSTox_Low	CC1C=CC=CC=1	InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3	YXFVVABEGXRONW-UHFFFAOYSA-N	178	0.301	1	27	CC1C=CC=CC=1	Cc1ccccc1	["Cc1ccccc1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	27	1
100034	112-40-3	CCCCCCCCCCCC	Dodecane	DTXSID0026913	DTXCID906913	DSSTox_Low	CCCCCCCCCCCC	InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3	SNRUBQQJIBEYMU-UHFFFAOYSA-N	185	1.0	1	34	CCCCCCCCCCCC	CCCCCCCCCCCC	["CCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	34	1
100038	124-18-5	CCCCCCCCCC	Decane	DTXSID6024913	DTXCID704913	DSSTox_Low	CCCCCCCCCC	InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3	DIOQZVSQGTUSAI-UHFFFAOYSA-N	189	0.9542	1	38	CCCCCCCCCC	CCCCCCCCCC	["CCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	38	1
100039	129-00-0	c1cc2cccc3ccc4cccc1c4c32	Pyrene	DTXSID3024289	DTXCID804289	DSSTox_Low	C1=CC2C=CC=C3C=CC4=CC=CC1=C4C=23	InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H	BBEAQIROQSPTKN-UHFFFAOYSA-N	190	2.3747	1	39	C1=CC2C=CC=C3C=CC4=CC=CC1=C4C=23	c1cc2ccc3cccc4ccc(c1)c2c34	["c1cc2ccc3cccc4ccc(c1)c2c34"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	39	1
100041	141-93-5	CCc1cc(CC)ccc1	1,3-Diethylbenzene	DTXSID1022003	DTXCID402003	DSSTox_Low	CCC1C=C(CC)C=CC=1	InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3	AFZZYIJIWUTJFO-UHFFFAOYSA-N	192	0.8451	1	41	CCC1C=C(CC)C=CC=1	CCc1cccc(CC)c1	["CCc1cccc(CC)c1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	41	1
100042	142-82-5	CCCCCCC	Heptane	DTXSID6024127	DTXCID004127	DSSTox_Low	CCCCCCC	InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3	IMNFDUFMRHMDMM-UHFFFAOYSA-N	193	0.8451	1	42	CCCCCCC	CCCCCCC	["CCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	42	1
100043	189-55-9	c1c2ccccc2c2ccc3c4c2c1ccc4cc1ccccc13	Dibenzo[a,i]pyrene	DTXSID9059751	DTXCID3035971	Public_High	C1=C2C=CC3=CC4=CC=CC=C4C4=CC=C(C2=C34)C2=CC=CC=C21	InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H	TUGYIJVAYAHHHM-UHFFFAOYSA-N	194	2.4713	1	43	C1=C2C=CC3=CC4=CC=CC=C4C4=CC=C(C2=C34)C2=CC=CC=C21	c1ccc2c(c1)cc1ccc3cc4ccccc4c4ccc2c1c34	["c1ccc2c(c1)cc1ccc3cc4ccccc4c4ccc2c1c34"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	43	1
100045	191-24-2	c1cc2ccc3cccc4c3c2c2c3c4cccc3ccc21	Benzo(g,h,i)perylene	DTXSID5023908	DTXCID303908	DSSTox_Low	C1=CC=C2C=CC3C=CC4C=CC5C=CC=C6C=5C=4C=3C2=C61	InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H	GYFAGKUZYNFMBN-UHFFFAOYSA-N	196	2.7497	1	45	C1=CC=C2C=CC3C=CC4C=CC5C=CC=C6C=5C=4C=3C2=C61	c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56	["c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	45	1
100058	281-23-2	C1C2CC3CC1CC(C2)C3	Adamantane	DTXSID5022017	DTXCID302017	DSSTox_Low	C1C2CC3CC1CC(C2)C3	InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2	ORILYTVJVMAKLC-UHFFFAOYSA-N	209	3.0	1	58	C1C2CC3CC1CC(C2)C3	C1C2CC3CC1CC(C2)C3	["C1C2CC3CC1CC(C2)C3"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	58	1
100059	287-92-3	C1CCCC1	Cyclopentane	DTXSID6024886	DTXCID804886	DSSTox_Low	C1CCCC1	InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2	RGSFGYAAUTVSQA-UHFFFAOYSA-N	210	1.699	1	59	C1CCCC1	C1CCCC1	["C1CCCC1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	59	1
100061	488-23-3	Cc1ccc(C)c(C)c1C	1,2,3,4-Tetramethylbenzene	DTXSID4060072	DTXCID3040645	Public_High	CC1=CC=C(C)C(C)=C1C	InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3	UOHMMEJUHBCKEE-UHFFFAOYSA-N	212	0.6021	1	61	CC1=CC=C(C)C(C)=C1C	Cc1ccc(C)c(C)c1C	["Cc1ccc(C)c(C)c1C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	61	1
100081	589-43-5	CC(C)CC(C)CC	Alkanes, C7-10-iso-	DTXSID60873237	DTXCID509821	DSSTox_Low	CC(C)CC(C)CC	InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3	HDGQICNBXPAKLR-UHFFFAOYSA-N	232	0.8451	1	81	CC(C)CC(C)CC	CCC(C)CC(C)C	["CCC(C)CC(C)C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	81	1
100088	592-27-8	CCCCCC(C)C	2-Methylheptane	DTXSID2060460	DTXCID7042566	Public_High	CCCCCC(C)C	InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3	JVSWJIKNEAIKJW-UHFFFAOYSA-N	239	0.4771	1	88	CCCCCC(C)C	CCCCCC(C)C	["CCCCCC(C)C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	88	1
100090	593-49-7	CCCCCCCCCCCCCCCCCCCCCCCCCCC	Heptacosane	DTXSID6058637	DTXCID4032324	DSSTox_Low	CCCCCCCCCCCCCCCCCCCCCCCCCCC	InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3	BJQWYEJQWHSSCJ-UHFFFAOYSA-N	241	2.1492	1	90	CCCCCCCCCCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCCCCCCCCCC	["CCCCCCCCCCCCCCCCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	90	1
100092	611-14-3	Cc1ccccc1CC	1-Ethyl-2-methylbenzene	DTXSID2050403	DTXCID5029477	DSSTox_Low	CC1=CC=CC=C1CC	InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3	HYFLWBNQFMXCPA-UHFFFAOYSA-N	243	0.6021	1	92	CC1=CC=CC=C1CC	CCc1ccccc1C	["CCc1ccccc1C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	92	1
100097	629-50-5	CCCCCCCCCCCCC	Tridecane	DTXSID6027266	DTXCID307266	DSSTox_Low	CCCCCCCCCCCCC	InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3	IIYFAKIEWZDVMP-UHFFFAOYSA-N	248	1.0792	1	97	CCCCCCCCCCCCC	CCCCCCCCCCCCC	["CCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	97	1
100098	629-59-4	CCCCCCCCCCCCCC	Tetradecane	DTXSID1027267	DTXCID707267	DSSTox_Low	CCCCCCCCCCCCCC	InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3	BGHCVCJVXZWKCC-UHFFFAOYSA-N	249	1.3617	1	98	CCCCCCCCCCCCCC	CCCCCCCCCCCCCC	["CCCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	98	1
100105	630-01-3	CCCCCCCCCCCCCCCCCCCCCCCCCC	Hexacosane	DTXSID7060883	DTXCID3043601	Public_High	CCCCCCCCCCCCCCCCCCCCCCCCCC	InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3	HMSWAIKSFDFLKN-UHFFFAOYSA-N	256	2.0	1	105	CCCCCCCCCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCCCCCCCCC	["CCCCCCCCCCCCCCCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	105	1
100122	934-74-7	CCc1cc(C)cc(C)c1	1,3-Dimethyl-5-ethylbenzene	DTXSID1061316	DTXCID3048863	Public_High	CCC1C=C(C)C=C(C)C=1	InChI=1S/C10H14/c1-4-10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3	LMAUULKNZLEMGN-UHFFFAOYSA-N	272	0.301	1	121	CCC1C=C(C)C=C(C)C=1	CCc1cc(C)cc(C)c1	["CCc1cc(C)cc(C)c1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	121	1
100132	1678-91-7	CCC1CCCCC1	Ethylcyclohexane	DTXSID1051779	DTXCID4030334	DSSTox_High	CCC1CCCCC1	InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3	IIEWJVIFRVWJOD-UHFFFAOYSA-N	281	0.301	1	129	CCC1CCCCC1	CCC1CCCCC1	["CCC1CCCCC1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	129	1
100135	2177-47-1	CC1Cc2ccccc2C=1	1H-Indene, 2-methyl-	DTXSID00176173	DTXCID7098664	Public_Medium	CC1CC2=CC=CC=C2C=1	InChI=1S/C10H10/c1-8-6-9-4-2-3-5-10(9)7-8/h2-6H,7H2,1H3	YSAXEHWHSLANOM-UHFFFAOYSA-N	284	0.4771	1	132	CC1CC2=CC=CC=C2C=1	CC1=Cc2ccccc2C1	["CC1=Cc2ccccc2C1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	132	1
100161	30232-26-9	Cc1cc2c(cccc2C)c2c1cccc2C	Phenanthrene, trimethyl-	DTXSID90184328	DTXCID00106819	Public_Medium	CC1C=CC=C2C=1C1=CC=CC(C)=C1C=C2C	InChI=1S/C17H16/c1-11-6-4-9-15-16(11)10-13(3)14-8-5-7-12(2)17(14)15/h4-10H,1-3H3	RPXNJRYZAWDANB-UHFFFAOYSA-N	302	1.9191	1	150	CC1C=CC=C2C=1C1=CC=CC(C)=C1C=C2C	Cc1cccc2c1cc(C)c1cccc(C)c12	["Cc1cccc2c1cc(C)c1cccc(C)c12"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	150	1
100002	53-70-3	c1c2c3ccccc3ccc2cc2c3ccccc3ccc21	Dibenz(a,h)anthracene	DTXSID9020409	DTXCID10409	DSSTox_Low	C1=C2C3=CC=CC=C3C=CC2=CC2=C3C=CC=CC3=CC=C21	InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H	LHRCREOYAASXPZ-UHFFFAOYSA-N	153	2.6232	1	2	C1=C2C3=CC=CC=C3C=CC2=CC2=C3C=CC=CC3=CC=C21	c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12	["c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	2	1
100003	56-55-3	c1c2c3ccccc3ccc2cc2ccccc21	Benz(a)anthracene	DTXSID5023902	DTXCID903902	DSSTox_Low	C1=C2C3C=CC=CC=3C=CC2=CC2C=CC=CC=21	InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H	DXBHBZVCASKNBY-UHFFFAOYSA-N	154	2.4564	1	3	C1=C2C3C=CC=CC=3C=CC2=CC2C=CC=CC=21	c1ccc2cc3c(ccc4ccccc43)cc2c1	["c1ccc2cc3c(ccc4ccccc43)cc2c1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	3	1
100010	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	161	0.4771	1	10	C1=CC=CC2=CC=CC=C21	c1ccc2ccccc2c1	["c1ccc2ccccc2c1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	10	1
100017	95-93-2	Cc1cc(C)c(C)cc1C	1,2,4,5-Tetramethylbenzene	DTXSID1029124	DTXCID309124	DSSTox_Low	CC1C=C(C)C(C)=CC=1C	InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3	SQNZJJAZBFDUTD-UHFFFAOYSA-N	168	0.8451	1	17	CC1C=C(C)C(C)=CC=1C	Cc1cc(C)c(C)cc1C	["Cc1cc(C)c(C)cc1C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	17	1
100026	108-87-2	CC1CCCCC1	Methylcyclohexane	DTXSID0047749	DTXCID4027733	DSSTox_Low	CC1CCCCC1	InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3	UAEPNZWRGJTJPN-UHFFFAOYSA-N	177	0.6021	1	26	CC1CCCCC1	CC1CCCCC1	["CC1CCCCC1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	26	1
100029	110-54-3	CCCCCC	Hexane	DTXSID0021917	DTXCID001917	DSSTox_Low	CCCCCC	InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3	VLKZOEOYAKHREP-UHFFFAOYSA-N	180	0.9542	1	29	CCCCCC	CCCCCC	["CCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	29	1
100031	111-01-3	CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C	Squalane	DTXSID0046513	DTXCID8026513	DSSTox_Low	CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C	InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3	PRAKJMSDJKAYCZ-UHFFFAOYSA-N	182	1.6232	1	31	CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C	CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C	["CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	31	1
100033	111-84-2	CCCCCCCCC	Nonane	DTXSID9025796	DTXCID005796	DSSTox_Low	CCCCCCCCC	InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3	BKIMMITUMNQMOS-UHFFFAOYSA-N	184	0.9542	1	33	CCCCCCCCC	CCCCCCCCC	["CCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	33	1
100055	217-59-4	c1cccc2c1c1ccccc1c1ccccc12	Triphenylene	DTXSID9059757	DTXCID7036537	Public_High	C1C=CC=C2C=1C1=CC=CC=C1C1=CC=CC=C12	InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H	SLGBZMMZGDRARJ-UHFFFAOYSA-N	206	2.5775	1	55	C1C=CC=C2C=1C1=CC=CC=C1C1=CC=CC=C12	c1ccc2c(c1)c1ccccc1c1ccccc21	["c1ccc2c(c1)c1ccccc1c1ccccc21"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	55	1
100065	538-93-2	CC(C)Cc1ccccc1	Isobutylbenzene	DTXSID6027181	DTXCID707181	DSSTox_Low	CC(C)CC1C=CC=CC=1	InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3	KXUHSQYYJYAXGZ-UHFFFAOYSA-N	216	1.0	1	65	CC(C)CC1C=CC=CC=1	CC(C)Cc1ccccc1	["CC(C)Cc1ccccc1"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	65	1
100074	565-75-3	CC(C(C)C)C(C)C	2,3,4-Trimethylpentane	DTXSID6060343	DTXCID1042079	Public_High	CC(C(C)C)C(C)C	InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3	RLPGDEORIPLBNF-UHFFFAOYSA-N	225	1.1761	1	74	CC(C(C)C)C(C)C	CC(C)C(C)C(C)C	["CC(C)C(C)C(C)C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	74	1
100077	583-48-2	CC(CC)C(C)CC		DTXSID30862234	DTXCID80811030		CC(CC)C(C)CC	InChI=1S/C8H18/c1-5-7(3)8(4)6-2/h7-8H,5-6H2,1-4H3	RNTWWGNZUXGTAX-UHFFFAOYSA-N	228	0.4771	1	77	CC(CC)C(C)CC	CCC(C)C(C)CC	["CCC(C)C(C)CC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	77	1
100080	589-34-4	CCC(C)CCC	3-Methylhexane	DTXSID3044334	DTXCID308974	DSSTox_Low	CCC(C)CCC	InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3	VLJXXKKOSFGPHI-UHFFFAOYSA-N	231	0.9542	1	80	CCC(C)CCC	CCCC(C)CC	["CCCC(C)CC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	80	1
100082	589-53-7	CC(CCC)CCC	4-Methylheptane	DTXSID6060428	DTXCID1042491	Public_High	CC(CCC)CCC	InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3	CHBAWFGIXDBEBT-UHFFFAOYSA-N	233	0.6021	1	82	CC(CCC)CCC	CCCC(C)CCC	["CCCC(C)CCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	82	1
100084	590-35-2	CCCC(C)(C)C	Pentane, 2,2-dimethyl-	DTXSID5060439	DTXCID2042513	Public_High	CCCC(C)(C)C	InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3	CXOWYJMDMMMMJO-UHFFFAOYSA-N	235	0.8451	1	84	CCCC(C)(C)C	CCCC(C)(C)C	["CCCC(C)(C)C"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	84	1
100093	617-78-7	CCC(CC)CC	Pentane, 3-ethyl-	DTXSID8073211	DTXCID3043106	Public_High	CCC(CC)CC	InChI=1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3	AORMDLNPRGXHHL-UHFFFAOYSA-N	244	0.6021	1	93	CCC(CC)CC	CCC(CC)CC	["CCC(CC)CC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	93	1
100102	629-94-7	CCCCCCCCCCCCCCCCCCCCC	Heneicosane	DTXSID9047097	DTXCID7027097	DSSTox_Low	CCCCCCCCCCCCCCCCCCCCC	InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3	FNAZRRHPUDJQCJ-UHFFFAOYSA-N	253	1.3979	1	102	CCCCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCCCC	["CCCCCCCCCCCCCCCCCCCCC"]	valid	opera_biodeg	opera_biodeg/Biodeg_QR.csv	102	1

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OPERA biodegradation half-lives

OPERA experimental endpoint data for biodegradation half-lives. 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_biodeg", "000_Biodeg_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_Biodeg_QR`	train, test	150	`LogHalfLife` (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 150 SMILES were read with RDKit.
14% undefined stereo: 14% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
150 labeled molecules: 150 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 (112 rows), test (38 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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