70638018
  -OEChem-05132418402D

 22 21  0     0  0  0  0  0  0999 V2000
    5.6720    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70638018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
116

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAIwCIAAAgCIAiDSiAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
formaldehyde;2-phenylacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
formaldehyde;2-phenylacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
formaldehyde;2-phenylacetic acid

> <PUBCHEM_IUPAC_NAME>
formaldehyde;2-phenylacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methanal;2-phenylethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formaldehyde;2-phenylacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O2.CH2O/c9-8(10)6-7-4-2-1-3-5-7;1-2/h1-5H,6H2,(H,9,10);1H2

> <PUBCHEM_IUPAC_INCHIKEY>
WUISVFWCLXLXMK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
166.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
166.17

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

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

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.062994177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$