6428929
 OpenBabel05082101102D

 24 24  0  0  1  0  0  0  0  0999 V2000
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428929

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
148

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyAIAAAgCIAqBSAAICAAAgAAAIiAFAAIgIMDKAERCAYAAkwAEIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-4-phenyl-butan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-4-phenyl-2-butanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-4-phenylbutan-2-one

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-4-phenylbutan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanyl-4-phenyl-butan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-4-phenyl-butan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QBCUUJGHWFKMDC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
164.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
4  1  3
10  12  8
5  7  8
5  8  8
7  9  8
8  10  8
9  12  8

$$$$
