26548
  -OEChem-02040815552D

 17 17  0     0  0  0  0  0  0999 V2000
    2.8660   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
26548

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
139

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAACAAADASBmAAwBoAAAgCQBiBCAAACAAAgIAAIiAAGCIgIpiKCERKAcAAkwBEImA+AwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-hydroxyphenyl)acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-hydroxyphenyl)acetonitrile

> <PUBCHEM_IUPAC_NAME>
2-(4-hydroxyphenyl)acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-hydroxyphenyl)acetonitrile

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2

> <PUBCHEM_CACTVS_XLOGP>
1.2

> <PUBCHEM_EXACT_MASS>
133.052764

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7NO

> <PUBCHEM_MOLECULAR_WEIGHT>
133.14728

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC#N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC#N)O

> <PUBCHEM_CACTVS_TPSA>
44

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.052764

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
6522

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C03766

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.14.13.42

> <PUBCHEM_SUBSTANCE_SYNONYM>
14191-95-8
4-Hydroxybenzyl cyanide
4-Hydroxyphenylacetonitrile
C03766

> <PUBCHEM_GENERIC_REGISTRY_NAME>
14191-95-8

> <PUBCHEM_XREF_EXT_ID>
C03766

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C03766

> <PUBCHEM_CID_ASSOCIATIONS>
26548  1

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  8  8
7  9  8
8  9  8

$$$$