Mrv0541 04191212112D          

 26 29  0  0  0  0            999 V2000
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    6.1822   -6.3701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6597   -5.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -5.9352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5215   -5.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -5.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -6.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -6.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8697   -7.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -7.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -5.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023   -4.8311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685   -7.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002   -8.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970   -7.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654   -6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2310   -5.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5357   -6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -8.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2319   -9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618  -10.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628   -9.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6293   -8.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967   -5.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  6  0  0  0
  9 13  1  0  0  0  0
  4  5  1  0  0  0  0
  9 14  1  0  0  0  0
  5  1  1  0  0  0  0
 13 15  2  0  0  0  0
  1  6  1  0  0  0  0
 15 16  1  0  0  0  0
  6  2  1  0  0  0  0
 16 17  2  0  0  0  0
  4  7  1  0  0  0  0
 17 18  1  0  0  0  0
  1  8  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
  7  8  1  0  0  0  0
 14 20  2  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  2  0  0  0  0
  2 10  1  0  0  0  0
 22 23  1  0  0  0  0
  3  4  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
  4 11  1  1  0  0  0
  5 25  1  0  0  0  0
  2 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DB00245

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO/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/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+

> <INCHI_KEY>
GIJXKZJWITVLHI-PMOLBWCYSA-N

> <FORMULA>
C21H25NO

> <MOLECULAR_WEIGHT>
307.4293

> <EXACT_MASS>
307.193614427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971457816132495

> <JCHEM_AVERAGE_POLARIZABILITY>
35.41667229757317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.185400473333332

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.543271456614093

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
94.24040000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00245

> <SECONDARY_ACCESSION_NUMBERS>
APRD00748

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzatropine

> <SYNONYMS>
3-alpha-(diphenylmethoxy)tropane; 3endo-benzhydryloxytropane; 3α-(diphenylmethoxy)-1αH,5αH-tropane; 3α-(diphenylmethoxy)tropane; 3α-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane; Benzatropina; Benzatropine; Benzatropinum; benzhydryl 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ether; Benztropine; Tropine benzohydryl ether

> <PRODUCTS>
Bensylate Tab 2mg; Benztropine; Benztropine 2 Tab 2mg; Benztropine Mesylate; Benztropine Mesylate Injection, USP; Benztropine Omega; Benztropine mesylate; Cogentin; Cogentin Inj 1mg/ml; Cogentin Tab 2mg; Dom-benztropine; PMS-benztropine 2mg/tab; PMS-benztropine Tab 0.5mg; Pdp-benztropine; Vpi-benztropine

> <INTERNATIONAL_BRANDS>
Apo-Benztropine; Cogentinol; PMS Benztropine

> <SALTS>
Benzatropine mesylate

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