62348
  -OEChem-02040815542D

 21 21  0     0  0  0  0  0  0999 V2000
    4.2690    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
62348

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
116

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNiKGMRqAcCMkwBELuAfA4DQOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(hydroxymethyl)-2-methoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(hydroxymethyl)-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-(hydroxymethyl)-2-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(hydroxymethyl)-2-methoxy-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxy-4-methylol-phenol

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3

> <PUBCHEM_CACTVS_XLOGP>
0.7

> <PUBCHEM_EXACT_MASS>
154.062994

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
154.1632

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CO)O

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.062994

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
8144527

> <PUBCHEM_SUBSTANCE_VERSION>
9

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:18353

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-(hydroxymethyl)-2-methoxyphenol
4-hydroxy-3-methoxy-benzenemethanol
4-hydroxy-3-methoxybenzenemethanol
4-hydroxy-3-methoxybenzyl alcohol
CHEBI:18353
Vanillyl alcohol

> <PUBCHEM_XREF_EXT_ID>
CHEBI:18353

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18353

> <PUBCHEM_CID_ASSOCIATIONS>
62348  1

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  7  8
5  6  8
6  8  8
7  10  8
8  10  8

$$$$