126
  DSViewer          3D                             0

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.9153   -3.0374    0.0004 O   0  0  0  0  0  0  0  0  0  1
    3.9606    3.2288   -0.0003 O   0  0  0  0  0  0  0  0  0  2
    2.8971    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  3
    1.7463    0.4772    0.0002 C   0  0  0  0  0  0  0  0  0  4
    4.1694    0.4218   -0.0000 C   0  0  0  0  0  0  0  0  0  5
    2.9097   -1.6476    0.0003 C   0  0  0  0  0  0  0  0  0  6
    1.7529   -0.9871    0.0003 C   0  0  0  0  0  0  0  0  0  7
    4.1755   -0.9100    0.0001 C   0  0  0  0  0  0  0  0  0  8
    2.8915    2.6086   -0.0001 C   0  0  0  0  0  0  0  0  0  9
    0.8000    1.0182    0.0003 H   0  0  0  0  0  0  0  0  0 10
    5.1107    0.9713   -0.0002 H   0  0  0  0  0  0  0  0  0 11
    0.8115   -1.5365    0.0005 H   0  0  0  0  0  0  0  0  0 12
    5.1218   -1.4509    0.0000 H   0  0  0  0  0  0  0  0  0 13
    1.9460    3.1509   -0.0000 H   0  0  0  0  0  0  0  0  0 14
    1.9835   -3.3702    0.0005 H   0  0  0  0  0  0  0  0  0 15
  1  6  1  0  0  0
  1 15  1  0  0  0
  2  9  2  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  5  8  2  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 12  1  0  0  0
  8 13  1  0  0  0
  9 14  1  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>
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>
122.037

> <PUBCHEM_MOLECULAR_FORMULA>
C7H6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
122.121

> <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>
122.037

> <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>
4

> <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

$$$$
