PHM
  Mrv0541 02231216432D          

 12 12  0  0  0  0            999 V2000
   -2.6380   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.6510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -1.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03149

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3

> <INCHI_KEY>
InChIKey=RTUDQBPZFFIRAD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.28390360902278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
163.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-4-phenylbutan-2-one

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.4072405756666666

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
163.2163

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.644929016583678

> <JCHEM_PKA_STRONGEST_BASIC>
7.709437705783933

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
48.667400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-4-phenylbutan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03149

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylalanylmethane

$$$$