69410749
  -OEChem-05122402262D

 30 29  0     0  0  0  0  0  0999 V2000
    4.5089    3.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    0.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749    4.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749    5.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    4.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    6.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    5.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749    5.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    7.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617    3.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617    7.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    4.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    6.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    4.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    6.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    3.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.8453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69410749

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
135

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADASAmAIyBsAAAgCAAiBCAAACAAAgIAAIiAAGCIgINiKCERKAcAAkwBEImAeAwLAOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methane;methanol;naphthalen-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
methane;methanol;1-naphthalenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
methane;methanol;naphthalen-1-ol

> <PUBCHEM_IUPAC_NAME>
methane;methanol;naphthalen-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methane;methanol;naphthalen-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methane;methanol;1-naphthol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O.CH4O.CH4/c11-10-7-3-5-8-4-1-2-6-9(8)10;1-2;/h1-7,11H;2H,1H3;1H4

> <PUBCHEM_IUPAC_INCHIKEY>
STYVTMIBBLKPJG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
192.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
192.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C.CO.C1=CC=C2C(=C1)C=CC=C2O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C.CO.C1=CC=C2C(=C1)C=CC=C2O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.115029749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
3  4  8
3  5  8
3  7  8
4  6  8
4  8  8
5  9  8
6  10  8
7  11  8
8  12  8
9  10  8

$$$$