Mrv1572004251617542D          

 22 23  0  0  0  0            999 V2000
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 17 18  1  1  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 19  1  0  0  0  0
 17 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00142

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CCNC(C)C)(C1=CC=CC=C1)C1=C(O)C=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO/c1-14(2)20-12-11-17(16-7-5-4-6-8-16)18-13-15(3)9-10-19(18)21/h4-10,13-14,17,20-21H,11-12H2,1-3H3/t17-/m0/s1

> <INCHI_KEY>
CPLYUIYTJCFQJD-KRWDZBQOSA-N

> <FORMULA>
C19H25NO

> <MOLECULAR_WEIGHT>
283.415

> <EXACT_MASS>
283.193614429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84636586645901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2-[(1S)-1-phenyl-3-[(propan-2-yl)amino]propyl]phenol

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.0486402706918465

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.848222833087767

> <JCHEM_PKA_STRONGEST_BASIC>
10.160227400103578

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
89.49509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S)-3-(isopropylamino)-1-phenylpropyl]-4-methylphenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00142

> <NAME>
N-Dealkylated tolterodine

$$$$