70583151
  -OEChem-04162418392D

 31 30  0     0  0  0  0  0  0999 V2000
    2.2690    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    3.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    2.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    3.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265    4.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    3.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    2.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625    2.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    1.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9025    2.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    3.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 30  1  0  0  0  0
  2  8  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70583151

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
75.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkwAEIiAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylethanol;propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenylethanol;2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenylethanol;propan-2-ol

> <PUBCHEM_IUPAC_NAME>
2-phenylethanol;propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethanol;propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylethanol;propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O.C3H8O/c9-7-6-8-4-2-1-3-5-8;1-3(2)4/h1-5,9H,6-7H2;3-4H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UUHPQSMKCRUYCR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
182.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C11H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
182.26

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.130679813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
4  6  8
4  7  8
6  9  8
7  10  8
9  11  8

$$$$