5146
  DSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.7828    0.1477    0.0004 O   0  0  0  0  0  0  0  0  0  1
    5.5866    2.1821    0.0003 O   0  0  0  0  0  0  0  0  0  2
    4.2527    0.2003    0.0002 C   0  0  0  0  0  0  0  0  0  3
    2.9902   -0.5398    0.0003 C   0  0  0  0  0  0  0  0  0  4
    4.2419    1.6990    0.0004 C   0  0  0  0  0  0  0  0  0  5
    5.4110   -0.4571    0.0001 C   0  0  0  0  0  0  0  0  0  6
    2.9983   -1.8717    0.0001 C   0  0  0  0  0  0  0  0  0  7
    5.4210   -1.9218   -0.0001 C   0  0  0  0  0  0  0  0  0  8
    4.2719   -2.5958   -0.0000 C   0  0  0  0  0  0  0  0  0  9
    3.7261    2.0590    0.8906 H   0  0  0  0  0  0  0  0  0 10
    3.7259    2.0591   -0.8897 H   0  0  0  0  0  0  0  0  0 11
    6.3511    0.0946    0.0000 H   0  0  0  0  0  0  0  0  0 12
    2.0578   -2.4226    0.0002 H   0  0  0  0  0  0  0  0  0 13
    6.3687   -2.4604   -0.0002 H   0  0  0  0  0  0  0  0  0 14
    4.2792   -3.6857   -0.0002 H   0  0  0  0  0  0  0  0  0 15
    1.0354   -0.5001    0.0004 H   0  0  0  0  0  0  0  0  0 16
    5.5817    3.1712    0.0004 H   0  0  0  0  0  0  0  0  0 17
  1  4  1  0  0  0
  1 16  1  0  0  0
  2  5  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  2  0  0  0
  4  7  2  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  7  9  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 15  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5146

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
83

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgINyKCERKAcAAlwBEImAeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)phenol

> <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylolphenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
CQRYARSYNCAZFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
124.052

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
124.137

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <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  6  8
4  7  8
6  8  8
7  9  8
8  9  8

$$$$
