Mrv1909 09302014552D          

 26 28  0  0  0  0            999 V2000
   -2.8718    0.2071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8689    0.9905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7727    0.5841    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5499    0.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2493    1.4873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1267    0.6193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4077    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775    1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113    0.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4048    1.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -0.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    1.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499    0.6251    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 13 12  1  6  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 15  3  1  0  0  0  0
 16  3  1  0  0  0  0
  2  4  1  0  0  0  0
  6  3  1  1  0  0  0
 13 10  1  0  0  0  0
  1 17  1  6  0  0  0
  2 18  1  6  0  0  0
  2  1  1  0  0  0  0
  9 19  1  0  0  0  0
  5  3  1  1  0  0  0
  7 20  1  6  0  0  0
  1  4  1  0  0  0  0
 20 21  2  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
  6  2  1  0  0  0  0
 22 23  2  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
  8 12  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  9  7  1  0  0  0  0
M  CHG  2   3   1  26  -1
M  END
> <DATABASE_ID>
DB00462

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].[H][C@@]12O[C@]1([H])[C@H]1C[C@H](C[C@@H]2[N+]1(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/m1./s1

> <INCHI_KEY>
CXYRUNPLKGGUJF-RAFJPFSSSA-M

> <FORMULA>
C18H24BrNO4

> <MOLECULAR_WEIGHT>
398.297

> <EXACT_MASS>
397.088871

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0018857242460426

> <JCHEM_AVERAGE_POLARIZABILITY>
33.349708321454855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-3.267384321471745

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739794476055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.735053413896173

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
95.63490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00462

> <SECONDARY_ACCESSION_NUMBERS>
APRD00314

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methscopolamine bromide

> <SYNONYMS>
(−)-scopolamine methobromide; (−)-scopolamine methyl bromide; Hyoscine methobromide; Hyoscine methyl bromide; Methscopolamine bromide; Methylscopolamine bromide; N-methylhyoscine bromide; N-methylscopolammonium bromide; Scopolamine methobromide; Scopolamine methyl bromide

> <PRODUCTS>
Methscopolamine; Methscopolamine Bromide; Pamine; Pamine Forte

> <INTERNATIONAL_BRANDS>
Pamine

$$$$