Mrv1909 11291917542D          

 25 26  0  0  0  0            999 V2000
    0.0002   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0002    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 13  1  0  0  0  0
  8 16  2  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15578

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N(CC[C@H](C1=CC=CC=C1)C1=CC(CO)=CC=C1O)C(C)C

> <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-/m1/s1

> <INCHI_KEY>
DUXZAXCGJSBGDW-HXUWFJFHSA-N

> <FORMULA>
C22H31NO2

> <MOLECULAR_WEIGHT>
341.487

> <EXACT_MASS>
341.235479241

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17684196766774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
3.425279995620979

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.204188786453196

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.583405796884824

> <JCHEM_PKA_STRONGEST_BASIC>
10.820825749710668

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
105.73190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-ornithinium(1+) (+)-aspartate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15578

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Desfesoterodine

> <SYNONYMS>
5-Hydroxymethyltolterodine; Desfesoterodine

$$$$