15624
  -OEChem-12211517152D

 20 20  0     0  0  0  0  0  0999 V2000
    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
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -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
    4.2690   -2.2500    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
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    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
    4.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15624

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
109

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwKAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-allylphenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-prop-2-enylphenol

> <PUBCHEM_IUPAC_NAME>
2-prop-2-enylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-prop-2-enylphenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-allylphenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
QIRNGVVZBINFMX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
134.073165

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
134.1751

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC1=CC=CC=C1O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCC1=CC=CC=C1O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
134.073165

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2  4  8
2  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
