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diff test-data/output2.tsv @ 4:77f693bb14ac draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/biotransformer commit 9a2276670c6ebf147ccd2cdd1cc54b306af3d20c"
author recetox
date Mon, 11 Apr 2022 10:09:39 +0000
parents
children c0fe7ad30ade
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/output2.tsv	Mon Apr 11 10:09:39 2022 +0000
@@ -0,0 +1,137 @@
+	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)C(O)C2O)C(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"	346530.0	C16H22O7	326.13655304400004	0.6636999999999996	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-yl)phenyl hydrogen sulfate
+Q27156452"	12456386.0	C10H14O4S	230.061279928	2.0731	0	0	0	BTM00002	BTM00002	3-OH-Sulfonation of phenolic compound	BTMR0196	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	"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	11332674.0	C10H14O2	166.099379688	2.0267999999999997	0	0	0	BTM00003	BTM00003	Hydroxylation of penultimate aliphatic carbon adjacent to aromatic carbon	BTMR1076	"CYP1A2
+CYP2C8
+CYP2C9
+CYP2C19
+CYP2D6"	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	"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
+Thymoquinol
+Hydrothymoquinone
+2217-60-9
+1,4-Benzenediol, 2-methyl-5-(1-methylethyl)-
+p-Cymene-2,5-diol
+2-Methyl-5-isopropylhydroquinone
+Hydroquinone, 5-isopropyl-2-methyl-
+NSC 34803
+2-ISOPROPYL-5-METHYLBENZENE-1,4-DIOL
+UNII-1C2ICM1R8V
+1C2ICM1R8V
+2-methyl-5-(1-methylethyl)-1,4-benzenediol
+BRN 2084452
+Thymohydrochinon
+Thymohydroquinone (I)
+2-methyl-5-propan-2-ylbenzene-1,4-diol
+SCHEMBL69082
+p-Cymene-2,5-diol (8CI)
+CHEMBL4204349
+DTXSID70176706
+WLN: QR DQ B1 EY1&1
+NSC34803
+1, 2-methyl-5-(1-methylethyl)-
+NSC-34803
+AKOS006274324
+ZINC100292063
+MCULE-6916835293
+2-isopropyl-5-methyl-benzene-1,4-diol
+2-methyl-5-(propan-2-yl)benzene-1,4-diol
+FT-0700031
+IMW"	95779.0	C10H14O2	166.099379688	2.198500000000001	0	0	0	BTM00004	BTM00004	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
+4	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-isopropylphenol
+DTXSID70554040
+2-Isopropyl-5-(hydroxymethyl)phenol
+5-(Hydroxymethyl)-2-(propan-2-yl)phenol"	14002478.0	C10H14O2	166.099379688	1.3752000000000006	0	0	0	BTM00005	BTM00005	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
+5	CC(C)C1=CC=C(C)C=C1O	"CC(C)c1c(cc(C)cc1O)O	
+"	InChI=1S/C10H14O2/c1-6(2)10-8(11)4-7(3)5-9(10)12/h4-6,11-12H,1-3H3	TUWRZVAMHVWRER-UHFFFAOYSA-N	CC(C)C1=C(C=C(C)C=C1O)O	SCHEMBL1494319	12310887.0	C10H14O2	166.099379688	2.198500000000001	0	0	0	BTM00006	BTM00006	Hydroxylation of benzene on carbon ortho to electron donating group	BTMR1045	"CYP1A2
+CYP2C8
+CYP2C9
+CYP2C19
+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
+6	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-methylcatechol
+p-cymene-2,3-diol
+3-Isopropyl-6-methylpyrocatechol
+Pyrocatechol, 2-isopropyl-6-methyl-
+UNII-93XFQ715UL
+93XFQ715UL
+NSC 40567
+3-isopropyl-6-methylbenzene-1,2-diol
+BRN 2248022
+3-Isopropyl-6-Methyl-Benzene-1,2-Diol
+NSC40567
+p-Cymene-2,3-diol (7CI,8CI)
+3-methyl-6-propan-2-ylbenzene-1,2-diol
+SCHEMBL1494556
+1,2-Benzenediol, 3-methyl-6-(1-methylethyl)- (9CI)
+DTXSID10197652
+5722AF
+NSC-40567
+ZINC96035800
+AKOS006275160
+MCULE-2488475103
+3-methyl-6-propan-2-yl-benzene-1,2-diol
+3-methyl-6-(propan-2-yl)benzene-1,2-diol
+A828568"	95873.0	C10H14O2	166.099379688	2.198500000000001	0	0	0	BTM00007	BTM00007	Hydroxylation of benzene on carbon ortho to electron donating group	BTMR1045	"CYP1A2
+CYP2C8
+CYP2C9
+CYP2C19
+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
+7	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
+p-Mentha-1,3,5-triene-3,9-diol"	14432748.0	C10H14O2	166.099379688	1.5777000000000003	0	0	0	BTM00008	BTM00008	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
+8	CC(C)C1=CC=C(C)C=C1O	"CC(C)C1=C(C=C(C)C2C1O2)O	
+"	InChI=1S/C10H14O2/c1-5(2)8-7(11)4-6(3)9-10(8)12-9/h4-5,9-11H,1-3H3	DETRTAMOFLJUIH-UHFFFAOYSA-N	CC(C)C=1C2C(C(C)=CC1O)O2			C10H14O2	166.099379688	0.9412999999999996	0	0	0	BTM00009	BTM00009	Epoxidation of arene	BTMR1028	"CYP1A2
+CYP2B6
+CYP2C8
+CYP2C9
+CYP2C19
+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