Mrv1718010151816052D          

 27 31  0  0  0  0            999 V2000
    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
  1  9  1  0  0  0  0
 10  1  1  6  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01591

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O2/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/t21-,22-/m0/s1

> <INCHI_KEY>
FBOUYBDGKBSUES-VXKWHMMOSA-N

> <FORMULA>
C23H26N2O2

> <MOLECULAR_WEIGHT>
362.473

> <EXACT_MASS>
362.199428085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <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

> <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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01591

> <SECONDARY_ACCESSION_NUMBERS>
APRD00168

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Solifenacin

> <SYNONYMS>
Solifenacin; Solifenacina

> <PRODUCTS>
Ach-solifenacin Succinate; Act Solifenacin; Apo-solifenacin; Auro-solifenacin; Bio-solifenacin; Dom-solifenacin; Jamp Solifenacin Succinate; Jamp-solifenacin; M-solifenacin Succinate; Mint-solifenacin; PMS-solifenacin; Prz-solifenacin; Sandoz Solifenacin; Solifenacin; Solifenacin Succinate; Solifenacin Succinate 10 mg; Solifenacin Succinate 5 mg; Solifenacin Succinate Tablets; Solifenacin succinate; Solifenacine Succinate; Taro-solifenacin; Teva-solifenacin; VESIcare; VESIcare LS

> <SALTS>
Solifenacin hydrochloride; Solifenacin succinate

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