Mrv1902 01291923442D          

 10 10  0  0  0  0            999 V2000
   -0.1480    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02222

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

> <INCHI_KEY>
QCCDLTOVEPVEJK-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.178

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.871274249760596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylpropan-2-one

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.9406196279999999

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.709400678821085

> <JCHEM_PKA_STRONGEST_BASIC>
-7.371009394302734

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.9167

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylacetone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02222

> <NAME>
Phenylacetone

> <UNII>
O7IZH10V9Y

$$$$