Mrv1572004221604372D          

 31 33  0  0  0  0            999 V2000
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    3.3532    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9407   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
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 20 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000894

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;

> <INCHI_KEY>
CPFJLLXFNPCTDW-BWSPSPBFSA-N

> <FORMULA>
C22H29NO4S

> <MOLECULAR_WEIGHT>
403.54

> <EXACT_MASS>
403.181729592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54438641024233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.185400473333332

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.543271456614093

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
94.2404

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000894

> <NAME>
Benzatropine mesylate

> <DRUG_DRUGBANK_ID>
DB00245

> <DRUG_NAME>
Benzatropine

> <CAS_NUMBER>
132-17-2

> <UNII>
WMJ8TL7510

$$$$