Mrv0541 04191212142D          

 22 23  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -0.1194    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.5548    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -3.2908   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  6  1  0  0  0  0
  3  5  1  0  0  0  0
  2  4  2  0  0  0  0
  7  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 12  1  0  0  0  0
 12 17  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  CHG  2  17   1  18  -1
M  END
> <DATABASE_ID>
DB00725

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1

> <INCHI_KEY>
FUFVKLQESJNNAN-UHFFFAOYSA-M

> <FORMULA>
C17H24BrNO3

> <MOLECULAR_WEIGHT>
370.281

> <EXACT_MASS>
369.093956286

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999897896806679

> <JCHEM_AVERAGE_POLARIZABILITY>
31.18002604888773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-2.5684691821384122

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.99095591421507

> <JCHEM_PKA_STRONGEST_BASIC>
-4.114955883122327

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
91.719

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00725

> <SECONDARY_ACCESSION_NUMBERS>
APRD01017

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Homatropine methylbromide

> <SYNONYMS>
3-alpha-Hydroxy-8-methyl-1-alpha-H,5-alpha-H-tropanium bromide mandelate; 8-Methylhomatropinium bromide; Homatropine methylbromide; Homatropini methylbromidum; Méthylbromure d'homatropine; Methylhomatropine; Methylhomatropine bromide; Methylhomatropinum bromatum; Metilbromuro de homatropina; Omatropina metilbromuro; Tropinium methobromide mandelate

> <PRODUCTS>
Acidobyl; Antitussive hydrocodone bitartrate and homatropine methylbromide; Debiline H; Hycodan; Hydrocodone Bitartrate and Homatropine Methylbromide; Hydromet; Tussigon

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