998
  DSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2218    3.2223   -0.0002 O   0  0  0  0  0  0  0  0  0  1
    2.7423   -0.0790   -0.0001 C   0  0  0  0  0  0  0  0  0  2
    2.6728    1.4224   -0.0004 C   0  0  0  0  0  0  0  0  0  3
    1.6190   -0.7948   -0.0004 C   0  0  0  0  0  0  0  0  0  4
    4.0430   -0.7576    0.0005 C   0  0  0  0  0  0  0  0  0  5
    1.6825   -2.2586   -0.0001 C   0  0  0  0  0  0  0  0  0  6
    4.1002   -2.0884    0.0007 C   0  0  0  0  0  0  0  0  0  7
    2.8637   -2.8746    0.0004 C   0  0  0  0  0  0  0  0  0  8
    4.0604    1.9969    0.0000 C   0  0  0  0  0  0  0  0  0  9
    2.1422    1.7596   -0.8908 H   0  0  0  0  0  0  0  0  0 10
    2.1415    1.7599    0.8895 H   0  0  0  0  0  0  0  0  0 11
    0.6522   -0.2914   -0.0009 H   0  0  0  0  0  0  0  0  0 12
    4.9628   -0.1727    0.0007 H   0  0  0  0  0  0  0  0  0 13
    0.7629   -2.8438   -0.0004 H   0  0  0  0  0  0  0  0  0 14
    5.0667   -2.5924    0.0012 H   0  0  0  0  0  0  0  0  0 15
    2.9104   -3.9636    0.0006 H   0  0  0  0  0  0  0  0  0 16
    4.9251    1.3332    0.0005 H   0  0  0  0  0  0  0  0  0 17
  1  9  2  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  2  5  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  5  7  2  0  0  0
  5 13  1  0  0  0
  6  8  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
998

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
82.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIwAIAAAACIAihSgAACAAAgAAAIiAEAAIgIIDKAFRCAIAAggAAIiAcIiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylacetaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenylacetaldehyde

> <PUBCHEM_IUPAC_NAME>
2-phenylacetaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacetaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

> <PUBCHEM_IUPAC_INCHIKEY>
DTUQWGWMVIHBKE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
120.058

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
120.149

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.058

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  4  8
2  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
