Mrv1652306301718142D          

 27 29  0  0  0  0            999 V2000
    2.1553   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    0.4421    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9930    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -2.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624   -1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879    0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    0.0418    0.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  7  1  0  0  0  0
  7  3  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 15  2  0  0  0  0
 19 14  1  0  0  0  0
 10 11  2  0  0  0  0
 12 20  2  0  0  0  0
  1  8  1  0  0  0  0
  8  4  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 27  1  0  0  0  0
 27 10  1  0  0  0  0
M  CHG  2   8   1  26  -1
M  END
> <DATABASE_ID>
DBMET01509

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].CCCC[N+]1(C)C2CC(CC1C1OC21)OC(=O)C(=C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30NO3.BrH/c1-4-5-11-23(3)18-13-17(14-19(23)21-20(18)26-21)25-22(24)15(2)12-16-9-7-6-8-10-16;/h6-10,17-21H,2,4-5,11-14H2,1,3H3;1H/q+1;/p-1

> <INCHI_KEY>
DOHLYGNOZDDVGJ-UHFFFAOYSA-M

> <FORMULA>
C22H30BrNO3

> <MOLECULAR_WEIGHT>
436.39

> <EXACT_MASS>
435.140907

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.84959933528454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(2-benzylprop-2-enoyl)oxy]-9-butyl-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-0.0764907808050794

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3008932443056604

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
112.1382

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2-benzylprop-2-enoyl)oxy]-9-butyl-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01509

> <NAME>
BA 790 Br (Scopolamine Butylbromide)

$$$$