7678
  -OEChem-01291918443D

 20 20  0     0  0  0  0  0  0999 V2000
    1.9146    0.1040   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -0.0259    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -0.0160    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560    1.1960    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -1.2187    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    0.0164   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    1.2055   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -1.2091   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    0.0030   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -0.0552    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    0.8328    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -0.9271    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    2.1399    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367   -2.1696    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    2.1492   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -2.1453   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    0.0103   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -0.0070   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    0.7889    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -0.9982    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02222

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QCCDLTOVEPVEJK-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$