460
  DSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0303    1.7932   -0.0001 O   0  0  0  0  0  0  0  0  0  1
    1.5752    0.3555   -0.0002 O   0  0  0  0  0  0  0  0  0  2
    4.0455    0.3867    0.0001 C   0  0  0  0  0  0  0  0  0  3
    2.7759   -0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  4
    5.1966   -0.2893    0.0004 C   0  0  0  0  0  0  0  0  0  5
    2.7693   -1.6755    0.0002 C   0  0  0  0  0  0  0  0  0  6
    5.1894   -1.7546    0.0006 C   0  0  0  0  0  0  0  0  0  7
    4.0329   -2.4146    0.0005 C   0  0  0  0  0  0  0  0  0  8
    5.3605    2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  9
    6.1439    0.2499    0.0004 H   0  0  0  0  0  0  0  0  0 10
    1.8225   -2.2156    0.0002 H   0  0  0  0  0  0  0  0  0 11
    6.1307   -2.3042    0.0008 H   0  0  0  0  0  0  0  0  0 12
    4.0271   -3.5046    0.0006 H   0  0  0  0  0  0  0  0  0 13
    5.3100    3.4236   -0.0001 H   0  0  0  0  0  0  0  0  0 14
    5.8913    1.9961   -0.8897 H   0  0  0  0  0  0  0  0  0 15
    5.8910    1.9963    0.8900 H   0  0  0  0  0  0  0  0  0 16
    0.8214   -0.2852   -0.0002 H   0  0  0  0  0  0  0  0  0 17
  1  3  1  0  0  0
  1  9  1  0  0  0
  2  4  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4  6  2  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8 13  1  0  0  0
  9 14  1  0  0  0
  9 15  1  0  0  0
  9 16  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
460

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
83

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAIyBoAABgCAACBCAAACCAAgIAAIiAAGiIgNJiKGMRqAcCMkwBELuAeAQAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxyphenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
2-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxyphenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
guaiacol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LHGVFZTZFXWLCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
124.052

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
124.137

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1O

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.052

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
