Mrv1718011211715512D          

 27 29  0  0  0  0            999 V2000
    0.7007    0.5018    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -0.0546   -1.3169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5417   -0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -2.7184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3468   -0.7206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3468   -2.7184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9431   -1.3169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1221   -2.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    0.2534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0944    0.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    0.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -1.6052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3965   -1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  1  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  6  0  0  0
  6  8  1  0  0  0  0
  6 22  1  6  0  0  0
  7  9  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  6  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  2   1  -1  22   1
M  END
> <DATABASE_ID>
DBSALT002585

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1

> <INCHI_KEY>
HOZOZZFCZRXYEK-GSWUYBTGSA-M

> <FORMULA>
C21H30BrNO4

> <MOLECULAR_WEIGHT>
440.371

> <EXACT_MASS>
439.1358211

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.923503144935424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-1.9434853068050792

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739794476043

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7350534138961775

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
109.50850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002585

> <NAME>
Butylscopolamine bromide

> <DRUG_DRUGBANK_ID>
DB09300

> <DRUG_NAME>
Butylscopolamine

> <CAS_NUMBER>
149-64-4

> <UNII>
0GH9JX37C8

$$$$