1591
  Mrv0541 02231215352D          

 35 38  0  0  1  0            999 V2000
    4.2993    3.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    2.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    7.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    8.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    9.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    7.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    2.4031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    3.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    2.9865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5158    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    4.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    1.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    2.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    2.9865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7282    4.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    3.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    4.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    4.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947    4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422    3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    7.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    8.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    8.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    7.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 34  2  0  0  0  0
  6 35  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 17 19  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
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 25 29  1  0  0  0  0
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 27 28  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001639

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O2.C4H6O4/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;5-3(6)1-2-4(7)8/h1-9,18,21-22H,10-16H2;1-2H2,(H,5,6)(H,7,8)/t21-,22-;/m0./s1

> <INCHI_KEY>
RXZMMZZRUPYENV-VROPFNGYSA-N

> <FORMULA>
C27H32N2O6

> <MOLECULAR_WEIGHT>
480.5528

> <EXACT_MASS>
480.226036766

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.987093592188571

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08438418404967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.960605752666667

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.883552949004981

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
106.05820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001639

> <NAME>
Solifenacin succinate

> <DRUG_DRUGBANK_ID>
DB01591

> <DRUG_NAME>
Solifenacin

> <CAS_NUMBER>
242478-38-2

> <UNII>
KKA5DLD701

$$$$