10722
  -OEChem-02130912192D

 17 17  0     0  0  0  0  0  0999 V2000
    4.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10722

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
98.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyAIAAAACIAihSgAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylbenzaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbenzaldehyde

> <PUBCHEM_IUPAC_NAME>
2-methylbenzaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylbenzaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbenzaldehyde

> <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3

> <PUBCHEM_NIST_INCHIKEY>
BTFQKIATRPGRBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
120.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
120.14852

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.057515

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
9423

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C07214

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 529-20-4
3DMET: B01081
Is a reactant or product of enzyme EC 1.1.1.90
Is a reactant or product of enzyme EC 1.2.1.7

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Formyltoluene
2-Methylbenzaldehyde
529-20-4
C07214
o-Tolualdehyde
o-Toluic aldehyde

> <PUBCHEM_GENERIC_REGISTRY_NAME>
529-20-4

> <PUBCHEM_XREF_EXT_ID>
C07214

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C07214

> <PUBCHEM_CID_ASSOCIATIONS>
10722  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  5  8
4  7  8
5  8  8
7  8  8

$$$$