annotate test-data/output1.tsv @ 0:0b86600b715e draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/biotransformer commit 9b8e9941cdf0689518021bc0aa4b7196b28d25d7

	SMILES query	SMILES target	InChI	InChIKey	SMILES	Synonyms	PUBCHEM_CID	Molecular formula	Major Isotope Mass	ALogP	Lipinski_Violations	Insecticide_Likeness_Violations	Post_Em_Herbicide_Likeness_Violations	Metabolite ID	cdk:Title	Reaction	Reaction ID	Enzyme(s)	Biosystem	Precursor ID	Precursor SMILES	Precursor InChI	Precursor InChIKey	Precursor ALogP	Precursor Major Isotope Mass
0	CC(C)C1=CC=C(C)C=C1O	"CC(C)c1ccc(C)cc1OC1C(C(C(C(C(=O)O)O1)O)O)O	
"	InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)	ADQJSAVCKZSGMK-UHFFFAOYSA-N	CC(C)C1=CC=C(C)C=C1OC2OC(C(O)=O)C(C(C2O)O)O	"NSC404789
NSC-404789
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid
3,5-trihydroxy-6-(2-isopropyl-5-methyl-phenoxy)tetrahydro-2H-pyran-2-carboxylic acid"	346530	C16H22O7	326.13655304400004	1.5474999999999992	0	1	1	BTM00001	BTM00001	Aromatic OH-glucuronidation	BTMR0166	EC 2.4.1.17	HUMAN	NSC404789	CC(C)C1=CC=C(C)C=C1O	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3	MGSRCZKZVOBKFT-UHFFFAOYSA-N		150.1044
1	CC(C)C1=CC=C(C)C=C1O	"CC(C)c1ccc(C)cc1OS(=O)(=O)O	
"	InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)	NODSEPOUFZPJEQ-UHFFFAOYSA-N	CC(C)C1=CC=C(C)C=C1OS(O)(=O)=O	"thymol sulfate
Thymol sulphate
Thymol sulfuric acid
Thymol sulphuric acid
SCHEMBL235717
CHEBI:82911
(5-methyl-2-propan-2-ylphenyl) hydrogen sulfate
5-methyl-2-(propan-2-yl)phenyl hydrogen sulfate
Q27156452"	12456386	C10H14O4S	230.061279928	2.5061999999999993	0	0	0	BTM00002	BTM00002	Sulfonation of phenolic compound	BTMR1376	EC 2.8.2.1	HUMAN	NSC404789	CC(C)C1=CC=C(C)C=C1O	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3	MGSRCZKZVOBKFT-UHFFFAOYSA-N		150.1044
2	CC(C)C1=CC=C(C)C=C1O	"CC(C)c1ccc(C)cc1OC	
"	InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3	LSQXNMXDFRRDSJ-UHFFFAOYSA-N	CC(C)C1=CC=C(C)C=C1OC	"Thymol methyl ether
2-Isopropyl-5-methylanisole
1076-56-8
O-Methylthymol
Thymyl methyl ether
Methyl thymyl ether
3-Methoxy-p-cymene
4-Isopropyl-3-methoxytoluene
1-Isopropyl-2-methoxy-4-methylbenzene
Methyl thymol ether
Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)-
ANISOLE, 2-ISOPROPYL-5-METHYL-
2-methoxy-4-methyl-1-propan-2-ylbenzene
1-Methyl-3-methoxy-4-isopropylbenzene
Benzene,2-methoxy-4-methyl-1-(1-methylethyl)-
methylthymol
FEMA No. 3436
Thymol methyl
thymol Me ether
2-Methoxy-4-methyl-1-(1-methylethyl)benzene
2-methoxy-4-methyl-1-(propan-2-yl)benzene
Fema3436
VTE0C4390U
DTXSID5047617
NSC-404221
Methylthymol, o-
EINECS 214-063-9
NSC 404221
BRN 2042889
UNII-VTE0C4390U
AI3-03431
thymyl methyl oxide
Methyl THYMYL oxide
starbld0009587
Thymol derivative, 21
4-06-00-03335 (Beilstein Handbook Reference)
3-METHOXY-PARA-CYMENE
SCHEMBL196752
2-Isopropyl-5-methyl-Anisole
CHEMBL2424841
DTXCID3027617
CHEBI:167336
BDBM248170
Tox21_302575
MFCD01674973
NSC404221
2-ISO PROPYL-5-METHYLANISOLE
AKOS015914183
Thymol methyl ether (= methyl thymol)
NCGC00256877-01
LS-13985
CAS-1076-56-8
CS-0335474
FT-0754651
I0996
1-Methyl-3-methoxy-4-isopropylbenzene, 98%
D91215
Q27292012
1-METHYL-3-METHOXY-4-ISOPROPYL BENZENE [FHFI]
1-Isopropyl-2-methoxy-4-methylbenzene, analytical standard"	14104	C11H16O	164.120115132	3.493999999999998	0	0	0	BTM00003	BTM00003	Methylation of phenolic compound	BTMR1377	EC 2.1.1.25	HUMAN	NSC404789	CC(C)C1=CC=C(C)C=C1O	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3	MGSRCZKZVOBKFT-UHFFFAOYSA-N		150.1044
3	CC(C)C1=CC=C(C)C=C1O	"Cc1ccc(c(c1)O)C(C)(C)O	
"	InChI=1S/C10H14O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h4-6,11-12H,1-3H3	UWRRYLNXMGBJKK-UHFFFAOYSA-N	CC(C)(C1=CC=C(C)C=C1O)O	"SCHEMBL22652590
2-(2-hydroxypropan-2-yl)-5-methylphenol
EN300-1838871
4478-33-5"	11332674	C10H14O2	166.099379688	2.0267999999999997	0	0	0	BTM00004	BTM00004	Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring	BTMR1077	"CYP1A2
CYP2C8
CYP2C9
CYP2D6
CYP3A4"	HUMAN	NSC404789	CC(C)C1=CC=C(C)C=C1O	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3	MGSRCZKZVOBKFT-UHFFFAOYSA-N		150.1044
4	CC(C)C1=CC=C(C)C=C1O	"CC(C)c1cc(c(C)cc1O)O	
"	InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3	OQIOHYHRGZNZCW-UHFFFAOYSA-N	CC(C)C1=CC(=C(C)C=C1O)O	"Thymohydroquinone
2217-60-9
Hydrothymoquinone
Thymoquinol
p-Cymene-2,5-diol
1,4-Benzenediol, 2-methyl-5-(1-methylethyl)-
2-Methyl-5-isopropylhydroquinone
Hydroquinone, 5-isopropyl-2-methyl-
2-methyl-5-(propan-2-yl)benzene-1,4-diol
NSC 34803
2-ISOPROPYL-5-METHYLBENZENE-1,4-DIOL
1C2ICM1R8V
2-methyl-5-(1-methylethyl)-1,4-benzenediol
NSC-34803
BRN 2084452
Thymohydrochinon
2-methyl-5-propan-2-ylbenzene-1,4-diol
2-hydroxythymol
2,5-DIHYDROXY-P-CYMENE
Thymohydroquinone (I)
UNII-1C2ICM1R8V
SCHEMBL69082
CHEMBL4204349
2-isopropyl-5-methylhydroquinone
DTXSID70176706
WLN: QR DQ B1 EY1&1
NSC34803
1, 2-methyl-5-(1-methylethyl)-
AKOS006274324
2-isopropyl-5-methyl-benzene-1,4-diol
CS-0259073
FT-0700031
4-HYDROXY-5-ISOPROPYL-2-METHYLPHENOL
EN300-722422
Z1198148655
2-Methyl-5-(1-Methylethyl)cyclohexa-2,5-Diene-1,4-Dione
9J9
IMW"	95779	C10H14O2	166.099379688	2.9756	0	0	0	BTM00005	BTM00005	p-Hydroxylation of phenol	BTMR1038	"CYP1A2
CYP2A6
CYP2B6
CYP2C8
CYP2C9
CYP2C19
CYP2D6
CYP2E1
CYP3A4"	HUMAN	NSC404789	CC(C)C1=CC=C(C)C=C1O	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3	MGSRCZKZVOBKFT-UHFFFAOYSA-N		150.1044
5	CC(C)C1=CC=C(C)C=C1O	"CC(C)c1ccc(cc1O)CO	
"	InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-5,7,11-12H,6H2,1-2H3	UNNQYEJIPIBHFS-UHFFFAOYSA-N	CC(C)C1=CC=C(CO)C=C1O	"77311-68-3
5-(Hydroxymethyl)-2-(propan-2-yl)phenol
5-hydroxymethyl-2-isopropylphenol
DTXSID70554040
2-Isopropyl-5-(hydroxymethyl)phenol"	14002478	C10H14O2	166.099379688	2.1523000000000003	0	0	0	BTM00006	BTM00006	Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring	BTMR1058	"CYP1A2
CYP2A6
CYP2B6
CYP2C8
CYP2C9
CYP2C19
CYP2D6
CYP2E1
CYP3A4"	HUMAN	NSC404789	CC(C)C1=CC=C(C)C=C1O	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3	MGSRCZKZVOBKFT-UHFFFAOYSA-N		150.1044
6	CC(C)C1=CC=C(C)C=C1O	"Cc1ccc(C(C)CO)c(c1)O	
"	InChI=1S/C10H14O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h3-5,8,11-12H,6H2,1-2H3	CLJPRXFHCRIUKW-UHFFFAOYSA-N	C(C(C)C1=CC=C(C)C=C1O)O	"9-Hydroxythymol
61955-76-8
2-(1-hydroxypropan-2-yl)-5-methylphenol
p-cymene-3,8-diol
HY-N10925
p-Mentha-1,3,5-triene-3,9-diol
CS-0637580"	14432748	C10H14O2	166.099379688	2.0848000000000004	0	0	0	BTM00007	BTM00007	Hydroxylation of terminal methyl	BTMR1061	"CYP1A2
CYP2A6
CYP2B6
CYP2C8
CYP2C9
CYP2C19
CYP2D6
CYP2E1
CYP3A4"	HUMAN	NSC404789	CC(C)C1=CC=C(C)C=C1O	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3	MGSRCZKZVOBKFT-UHFFFAOYSA-N		150.1044
7	CC(C)C1=CC=C(C)C=C1O	"C=C(C)c1ccc(C)cc1O	
"	InChI=1S/C10H12O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-6,11H,1H2,2-3H3	IHWFPRKZRRGTTI-UHFFFAOYSA-N	CC(=C)C1=CC=C(C)C=C1O	"8,9-Dehydrothymol
2-isopropenyl-5-methylphenol
18612-99-2
5-methyl-2-prop-1-en-2-ylphenol
Phenol, 5-methyl-2-(1-methylethenyl)-
m-Cresol, 6-isopropenyl-
SCHEMBL686122
2-Isopropenyl-5-methyl-phenol
DTXSID60423892
5-Methyl-2-(1-methylethenyl)phenol
5-Methyl-2-(prop-1-en-2-yl)phenol"	6429037	C10H12O	148.088815004	3.0469000000000004	0	0	0	BTM00008	BTM00008	Terminal desaturation	BTMR1190	"CYP1A2
CYP2A6
CYP2C9
CYP2D6
CYP3A4"	HUMAN	NSC404789	CC(C)C1=CC=C(C)C=C1O	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3	MGSRCZKZVOBKFT-UHFFFAOYSA-N		150.1044
8	CC(C)C1=CC=C(C)C=C1O	"CC(C)c1ccc(C)c(c1O)O	
"	InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3	LYUBXLHGANLIMX-UHFFFAOYSA-N	CC(C)C1=CC=C(C)C(=C1O)O	"Cymopyrocatechol
490-06-2
3-Isopropyl-6-methylpyrocatechol
p-cymene-2,3-diol
3-isopropyl-6-methylbenzene-1,2-diol
3-isopropyl-6-methylcatechol
Pyrocatechol, 2-isopropyl-6-methyl-
93XFQ715UL
3-methyl-6-(propan-2-yl)benzene-1,2-diol
1,2-Benzenediol, 3-methyl-6-(1-methylethyl)-
NSC-40567
NSC 40567
BRN 2248022
3-methyl-6-propan-2-ylbenzene-1,2-diol
NSC40567
UNII-93XFQ715UL
SCHEMBL1494556
2,3-DIHYDROXY-P-CYMENE
DTXSID10197652
AKOS006275160
3-isopropyl-6-methyl-1,2-benzenediol
3-methyl-6-propan-2-yl-benzene-1,2-diol
CS-0353716
EN300-1599484
2,3-DIHYDROXY-4-ISOPROPYL-1-METHYLBENZENE
A828568
3-METHYL-6-(1-METHYLETHYL)-1,2-BENZENEDIOL"	95873	C10H14O2	166.099379688	2.9756	0	0	0	BTM00009	BTM00009	O-Hydroxylation of phenol	BTMR1037	"CYP1A2
CYP2A6
CYP2B6
CYP2C8
CYP2C9
CYP2C19
CYP2D6
CYP2E1
CYP3A4"	HUMAN	NSC404789	CC(C)C1=CC=C(C)C=C1O	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3	MGSRCZKZVOBKFT-UHFFFAOYSA-N		150.1044