996
  -OEChem-04260609302D

 13 13  0     0  0  0  0  0  0999 V2000
    2.8660    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    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
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    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
    3.4030    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
996

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenol

> <PUBCHEM_IUPAC_CAS_NAME>
phenol

> <PUBCHEM_IUPAC_NAME>
phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

> <PUBCHEM_CACTVS_XLOGP>
1.588

> <PUBCHEM_CACTVS_EXACT_MASS>
94.0419

> <PUBCHEM_OPENEYE_MF>
C6H6O

> <PUBCHEM_OPENEYE_MW>
94.1112

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

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

> <PUBCHEM_CACTVS_TPSA>
20.23

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
94.0419

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
3446

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00146

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.14.13.7
Is a reactant or product of enzyme EC 2.1.1.25
Is a reactant or product of enzyme EC 2.4.1.35
Is a reactant or product of enzyme EC 2.7.1.-
Is a reactant or product of enzyme EC 2.8.2.1
Is a reactant or product of enzyme EC 3.1.1.2
Is a reactant or product of enzyme EC 3.1.6.1
Is a reactant or product of enzyme EC 4.1.1.61
Is a reactant or product of enzyme EC 4.1.99.2

> <PUBCHEM_SUBSTANCE_SYNONYM>
108-95-2
Benzenol
C00146
Hydroxybenzene
Phenic acid
Phenol
Phenylic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
108-95-2

> <PUBCHEM_XREF_EXT_ID>
C00146

> <PUBCHEM_GENBANK_PROTEIN_ID>
443289
443290
1942777
2098388
2098389
3318897
3318898
3318899
3318900
17942716
17942717
34810748
37927550
37927551
37927552
37927553
40889030
40889031
40889032
40889033
48425851
50513951
50513952
50513953
50513954
50513955
50513956

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00146

> <PUBCHEM_CID_ASSOCIATIONS>
996  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  5  8
4  6  8
5  7  8
6  7  8

$$$$