Mrv1652310201623192D          

 24 27  0  0  1  0            999 V2000
    1.3296    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255    1.2684    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0572    0.3415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8615    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    1.2684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8615    2.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    2.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4122    1.6809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4122    0.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3023    1.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    1.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    0.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    0.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652    0.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0114    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363    1.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
  9 11  1  1  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB12086

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[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/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1/t13-,14-,15-,16+,17-,18+,20?/m1/s1

> <INCHI_KEY>
NVOYVOBDTVTBDX-PMEUIYRNSA-N

> <FORMULA>
C19H26NO4

> <MOLECULAR_WEIGHT>
332.419

> <EXACT_MASS>
332.185634741

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.299438496631886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-2.9105763668050795

> <ALOGPS_LOGS>
-4.76

> <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>
100.38350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12086

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Oxitropium

> <SALTS>
Oxitropium bromide

$$$$