Mrv1909 11122017052D          

 17 16  0  0  0  0            999 V2000
   -1.0717    0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.9519    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003056

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl[H].CC(C)(CO)NCC(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2.ClH/c1-12(2,9-14)13-8-11(15)10-6-4-3-5-7-10;/h3-7,11,13-15H,8-9H2,1-2H3;1H

> <INCHI_KEY>
VJOOWJGUDMCBMI-UHFFFAOYSA-N

> <FORMULA>
C12H20ClNO2

> <MOLECULAR_WEIGHT>
245.75

> <EXACT_MASS>
245.1182566

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9925416102064243

> <JCHEM_AVERAGE_POLARIZABILITY>
23.751378679324297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropan-1-ol hydrochloride

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.9083093846666666

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.878690159544199

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.03599158545281

> <JCHEM_PKA_STRONGEST_BASIC>
9.124109815185166

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
60.617799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fepradinol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003056

> <NAME>
Fepradinol hydrochloride

> <DRUG_DRUGBANK_ID>
DB15902

> <DRUG_NAME>
Fepradinol

> <CAS_NUMBER>
67704-50-1

> <UNII>
47X845AK0J

$$$$