126
  -OEChem-05132413022D

 15 15  0     0  0  0  0  0  0999 V2000
    2.8660   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
93.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCIAihSgAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeIzADOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxybenzaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxybenzaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxybenzaldehyde

> <PUBCHEM_IUPAC_NAME>
4-hydroxybenzaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanylbenzaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxybenzaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

> <PUBCHEM_IUPAC_INCHIKEY>
RGHHSNMVTDWUBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
122.036779430

> <PUBCHEM_MOLECULAR_FORMULA>
C7H6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
122.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.036779430

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$