522777
  -OEChem-10311114432D

 18 18  0     0  0  0  0  0  0999 V2000
    4.5981    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
522777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
122

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAAAgCIAihSgAACAAAkIAAIiAEECMgIJjaCFRKAcUAk4BEImYeIyGCOAAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-3-methyl-benzaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-3-methylbenzaldehyde

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-3-methylbenzaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-oxidanyl-benzaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-3-methyl-benzaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IPPQNXSAJZOTJZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
136.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
136.14792

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC(=C1O)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC(=C1O)C=O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.05243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  6  8
4  5  8
5  7  8
6  9  8
7  9  8

$$$$