Unify/fix chemical information, add/fix PubChem CIDs

Author: René Meier

Athens_Univ/AU324501.txt

@@ -7,19 +7,19 @@ COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
 COMMENT: CONFIDENCE standard compound
 COMMENT: INTERNAL_ID 3245
 CH$NAME: Azoxystrobin
-CH$NAME: methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
+CH$NAME: Methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-YL]oxyphenyl]-3-methoxy-prop-2-enoate
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C22H17N3O5
 CH$EXACT_MASS: 403.1168206
-CH$SMILES: CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=NC=NC(OC2=C(C=CC=C2)C#N)=C1
+CH$SMILES: CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC
 CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
 CH$LINK: CAS 131860-33-8
 CH$LINK: CHEBI 40909
-CH$LINK: KEGG C18558
-CH$LINK: PUBCHEM CID:3034285
-CH$LINK: INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N
 CH$LINK: CHEMSPIDER 2298772
 CH$LINK: COMPTOX DTXSID0032520
+CH$LINK: INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N
+CH$LINK: KEGG C18558
+CH$LINK: PUBCHEM CID:3034285
 AC$INSTRUMENT: Bruker maXis Impact
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
 AC$MASS_SPECTROMETRY: MS_TYPE MS2

Athens_Univ/AU324502.txt

@@ -7,19 +7,19 @@ COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
 COMMENT: CONFIDENCE standard compound
 COMMENT: INTERNAL_ID 3245
 CH$NAME: Azoxystrobin
-CH$NAME: methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
+CH$NAME: Methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-YL]oxyphenyl]-3-methoxy-prop-2-enoate
 CH$COMPOUND_CLASS: N/A; Environmental Standard
 CH$FORMULA: C22H17N3O5
 CH$EXACT_MASS: 403.1168206
-CH$SMILES: CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=NC=NC(OC2=C(C=CC=C2)C#N)=C1
+CH$SMILES: CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC
 CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
 CH$LINK: CAS 131860-33-8
 CH$LINK: CHEBI 40909
-CH$LINK: KEGG C18558
-CH$LINK: PUBCHEM CID:3034285
-CH$LINK: INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N
 CH$LINK: CHEMSPIDER 2298772
 CH$LINK: COMPTOX DTXSID0032520
+CH$LINK: INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N
+CH$LINK: KEGG C18558
+CH$LINK: PUBCHEM CID:3034285
 AC$INSTRUMENT: Bruker maXis Impact
 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
 AC$MASS_SPECTROMETRY: MS_TYPE MS2