460
  -OEChem-02040816022D

 17 17  0     0  0  0  0  0  0999 V2000
    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <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>
2-methoxyphenol

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

> <PUBCHEM_CACTVS_XLOGP>
1.5

> <PUBCHEM_EXACT_MASS>
124.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
124.13722

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1O

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.05243

> <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_SUBSTANCE_ID>
7989344

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
CambridgeSoft Corporation

> <PUBCHEM_EXT_DATASOURCE_REGID>
4181

> <PUBCHEM_SUBSTANCE_COMMENT>
Traditional Chinese Medicine Database Collection from Nice Data and CambridgeSoft

> <PUBCHEM_SUBSTANCE_SYNONYM>
Guaiacol

> <PUBCHEM_XREF_EXT_ID>
4181

> <PUBCHEM_EXT_DATASOURCE_URL>
http://tcm.cambridgesoft.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://tcm.cambridgesoft.com/tcm/default.asp?formgroup=basenp_form_group&dbname=TCM&formmode_override=edit&dataaction=query_string&field_type=INTEGER&full_field_name=Compound.CompoundID&field_value=4181

> <PUBCHEM_CID_ASSOCIATIONS>
460  1

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

$$$$