Mrv1652312081619472D          

 27 29  0  0  1  0            999 V2000
   -1.3518    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    0.6834    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.2435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0616   -0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    0.6834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0616    1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    1.6103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5109    1.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5109    0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2253    0.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    0.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -0.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -0.0311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7714    0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    0.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4857    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2482   -0.0000    0.0000 O   0  5  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  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
  8 10  1  1  0  0  0
  5 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  2 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  CHG  4   2   1  24   1  26  -1  27  -1
M  END
> <DATABASE_ID>
DBSALT001587

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+]([O-])=O.C[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/C18H24NO4.NO3/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;2-1(3)4/h3-7,12-17,20H,8-10H2,1-2H3;/q+1;-1/t12-,13-,14-,15+,16-,17+;/m1./s1

> <INCHI_KEY>
BSQIVYOSLFLSGE-RAFJPFSSSA-N

> <FORMULA>
C18H24N2O7

> <MOLECULAR_WEIGHT>
380.397

> <EXACT_MASS>
380.158351121

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
33.35313820537149

> <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 nitrate

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-3.267384321471745

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739794476054

> <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>
3.31e-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 nitrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001587

> <NAME>
Methscopolamine nitrate

> <DRUG_DRUGBANK_ID>
DB11315

> <DRUG_NAME>
Methscopolamine

> <CAS_NUMBER>
6106-46-3

> <UNII>
K0813KQM3V

$$$$