126
  -OEChem-04250617252D

 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
    2.0000    2.4050    0.0000 O   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
    2.8660   -1.0950    0.0000 C   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   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5950    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
    3.7321    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2150    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
    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  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  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 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
126

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCIAihSgAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxybenzaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxybenzaldehyde

> <PUBCHEM_IUPAC_NAME>
4-hydroxybenzaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxybenzaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxybenzaldehyde

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

> <PUBCHEM_CACTVS_XLOGP>
1.278

> <PUBCHEM_CACTVS_EXACT_MASS>
122.037

> <PUBCHEM_OPENEYE_MF>
C7H6O2

> <PUBCHEM_OPENEYE_MW>
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_OPENEYE_MONOISOTOPICWT>
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_SUBSTANCE_ID>
173279

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000123080

> <PUBCHEM_SUBSTANCE_SYNONYM>
123-08-0
4-08-00-00251 (Beilstein Handbook Reference)
4-Formylphenol
4-HYDROXYBENZALDEHYDE
AI3-15366
BRN 0471352
Benzaldehyde, 4-hydroxy-
Benzaldehyde, p-hydroxy-
EINECS 204-599-1
NSC 2127
Parahydroxybenzaldehyde
USAF M-6
p-Formylphenol
p-Hydroxybenzaldehyde
p-Oxybenzaldehyde

> <PUBCHEM_GENERIC_REGISTRY_NAME>
123-08-0

> <PUBCHEM_XREF_EXT_ID>
000123080

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000123080

> <PUBCHEM_CID_ASSOCIATIONS>
126  1

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

$$$$