70949
  -OEChem-05171211432D

 16 16  0     0  0  0  0  0  0999 V2000
    2.5369    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
124

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCIAihSgAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImYfKyDCOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dihydroxybenzaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-dihydroxybenzaldehyde

> <PUBCHEM_IUPAC_NAME>
2,5-dihydroxybenzaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-bis(oxidanyl)benzaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dihydroxybenzaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H

> <PUBCHEM_IUPAC_INCHIKEY>
CLFRCXCBWIQVRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
138.031694

> <PUBCHEM_MOLECULAR_FORMULA>
C7H6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
138.12074

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1O)C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1O)C=O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.031694

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$