Mrv1909 11122017042D          

 15 15  0  0  0  0            999 V2000
    2.0853   -0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335    0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -0.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
  8  9  1  0  0  0  0
  2  3  1  0  0  0  0
  8 10  1  0  0  0  0
  2  6  1  0  0  0  0
 10 11  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
  6  7  1  0  0  0  0
 12 13  2  0  0  0  0
  3  4  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15902

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CO)NCC(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2/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

> <INCHI_KEY>
PVOOBRUZWPQOER-UHFFFAOYSA-N

> <FORMULA>
C12H19NO2

> <MOLECULAR_WEIGHT>
209.289

> <EXACT_MASS>
209.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0005998761285246

> <JCHEM_AVERAGE_POLARIZABILITY>
23.74190114436312

> <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

> <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>
60.61780000000002

> <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>
DB15902

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fepradinol

> <SYNONYMS>
Fepradinol; Fepradinolum

> <SALTS>
Fepradinol hydrochloride

$$$$