16211212
  -OEChem-02070814312D

 17 17  0     1  0  0  0  0  0999 V2000
    3.5299    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-formylbenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-formylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-formylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methanoylbenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phthalaldehydic acid


> <PUBCHEM_NIST_INCHI>
InChI=1/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/f/h10H

> <PUBCHEM_EXACT_MASS>
150.031694

> <PUBCHEM_MOLECULAR_FORMULA>
C8H6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
150.131440

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

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


> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.031694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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_BONDANNOTATIONS>
  1 10  9
  2 10  9
  3 11  9
  4  5  8
  4  6  8
  4 10  9
  5  7  8
  5 11  9
  6  8  8
  6 12  8
  7  9  8
  8  9  8

$$$$