6054
  DSViewer          3D                             0

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.9929    3.2051   -0.0001 O   0  0  0  0  0  0  0  0  0  1
    2.6442    1.1887    0.0001 C   0  0  0  0  0  0  0  0  0  2
    2.7046   -0.3158    0.0002 C   0  0  0  0  0  0  0  0  0  3
    4.0681    1.7784   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    1.5755   -1.0225    0.0004 C   0  0  0  0  0  0  0  0  0  5
    4.0001   -1.0072   -0.0000 C   0  0  0  0  0  0  0  0  0  6
    1.6264   -2.4869    0.0005 C   0  0  0  0  0  0  0  0  0  7
    4.0453   -2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  8
    2.8020   -3.1134    0.0003 C   0  0  0  0  0  0  0  0  0  9
    2.1141    1.5276   -0.8900 H   0  0  0  0  0  0  0  0  0 10
    2.1143    1.5277    0.8903 H   0  0  0  0  0  0  0  0  0 11
    4.6000    1.4427   -0.8903 H   0  0  0  0  0  0  0  0  0 12
    4.6003    1.4427    0.8900 H   0  0  0  0  0  0  0  0  0 13
    0.6130   -0.5110    0.0006 H   0  0  0  0  0  0  0  0  0 14
    4.9252   -0.4307   -0.0002 H   0  0  0  0  0  0  0  0  0 15
    0.7017   -3.0640    0.0007 H   0  0  0  0  0  0  0  0  0 16
    5.0072   -2.8512   -0.0001 H   0  0  0  0  0  0  0  0  0 17
    2.8389   -4.2028    0.0004 H   0  0  0  0  0  0  0  0  0 18
    4.9072    3.5835   -0.0002 H   0  0  0  0  0  0  0  0  0 19
  1  4  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5 14  1  0  0  0
  6  8  2  0  0  0
  6 15  1  0  0  0
  7  9  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
65

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIwAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkwAEIiAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenylethanol

> <PUBCHEM_IUPAC_NAME>
2-phenylethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
WRMNZCZEMHIOCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
122.073

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
122.164

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.073

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
