996
  DSViewer          3D                             0

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.7849    2.2434   -0.0007 O   0  0  0  0  0  0  0  0  0  1
    2.8027    0.8540   -0.0002 C   0  0  0  0  0  0  0  0  0  2
    1.6579    0.1730    0.0003 C   0  0  0  0  0  0  0  0  0  3
    4.0815    0.1391   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    1.6775   -1.2921    0.0008 C   0  0  0  0  0  0  0  0  0  5
    4.0995   -1.1928    0.0004 C   0  0  0  0  0  0  0  0  0  6
    2.8402   -1.9425    0.0008 C   0  0  0  0  0  0  0  0  0  7
    0.7068    0.7055    0.0002 H   0  0  0  0  0  0  0  0  0  8
    5.0179    0.6969   -0.0005 H   0  0  0  0  0  0  0  0  0  9
    0.7410   -1.8498    0.0012 H   0  0  0  0  0  0  0  0  0 10
    5.0507   -1.7250    0.0004 H   0  0  0  0  0  0  0  0  0 11
    2.8548   -3.0324    0.0012 H   0  0  0  0  0  0  0  0  0 12
    3.7138    2.5839   -0.0009 H   0  0  0  0  0  0  0  0  0 13
  1  2  1  0  0  0
  1 13  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  4  6  2  0  0  0
  4  9  1  0  0  0
  5  7  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7 12  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
996

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
46.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHIKEY>
ISWSIDIOOBJBQZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
94.0419

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6O

> <PUBCHEM_MOLECULAR_WEIGHT>
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>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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_COORDINATE_TYPE>
1
5
255

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

$$$$
