Mrv1572001251616182D          

 28 31  0  0  0  0            999 V2000
    1.0769   -1.6324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829    0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -0.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -0.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -0.4132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9574   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -0.3861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5282   -1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
 11  2  1  6  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 14  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001640

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O2.ClH/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19;/h1-9,18,21-22H,10-16H2;1H/t21-,22-;/m0./s1

> <INCHI_KEY>
YAUBKMSXTZQZEB-VROPFNGYSA-N

> <FORMULA>
C23H27ClN2O2

> <MOLECULAR_WEIGHT>
398.93

> <EXACT_MASS>
398.1761058

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12914325404717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate hydrochloride

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.960605752666667

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.883552949004981

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
106.05820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
solifenacin hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001640

> <NAME>
Solifenacin hydrochloride

> <DRUG_DRUGBANK_ID>
DB01591

> <DRUG_NAME>
Solifenacin

> <CAS_NUMBER>
180468-39-7

$$$$