95294
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7320    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7150    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
    2.2460   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95294

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
82.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkwAEIiAeAwOAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(p-tolyl)ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methylphenyl)ethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylphenyl)ethanol

>  <PUBCHEM_IUPAC_NAME>
2-(4-methylphenyl)ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylphenyl)ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(p-tolyl)ethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,10H,6-7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DAVFJRVIVZOKKS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
136.088815

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.088815

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
2  4  8
2  5  8
4  8  8
5  9  8
6  8  8
6  9  8

$$$$
