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>
3906

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00633

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.3.19
Is a reactant or product of enzyme EC 1.2.1.7
Is a reactant or product of enzyme EC 1.2.1.28
Is a reactant or product of enzyme EC 1.2.1.64
Is a reactant or product of enzyme EC 1.13.-.-
Is a reactant or product of enzyme EC 1.14.99.-
Is a reactant or product of enzyme EC 1.17.99.1
Is a reactant or product of enzyme EC 4.1.1.7
Is a reactant or product of enzyme EC 4.1.2.11

> <PUBCHEM_SUBSTANCE_SYNONYM>
123-08-0
4-Hydroxybenzaldehyde
C00633
p-Hydroxybenzaldehyde

> <PUBCHEM_GENERIC_REGISTRY_NAME>
123-08-0

> <PUBCHEM_XREF_EXT_ID>
C00633

> <PUBCHEM_GENBANK_PROTEIN_ID>
3318766
6730359
6730360
6730361
6730362
6730363
6730364
6730365
6730366
24987266
24987267
24987268
24987269
28948619
28948620
28948621
28948622
28948623
28948624
28948625
28948626
28948627
28948628
28948629
28948630
28948631
28948632
28948633
28948634
56965879
56965880
56965890
62738319
62738320
62738321
62738322
62738323

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00633

> <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

$$$$