Mrv1572004251617542D          

 26 27  0  0  0  0            999 V2000
    1.3184    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0309    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  2  0  0  0  0
 13 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 20 21  1  6  0  0  0
 22 11  1  0  0  0  0
 22 21  2  0  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 25 22  1  0  0  0  0
 20 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00143

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m0/s1

> <INCHI_KEY>
DUXZAXCGJSBGDW-FQEVSTJZSA-N

> <FORMULA>
C22H31NO2

> <MOLECULAR_WEIGHT>
341.495

> <EXACT_MASS>
341.235479242

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.22852794360008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
3.4252799956209783

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.204188786453194

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.583405796884827

> <JCHEM_PKA_STRONGEST_BASIC>
10.820825749710668

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
105.73189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S)-3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00143

> <NAME>
5-Hydroxymethyl tolterodine

$$$$