Mrv1652302241718312D          

 25 27  0  0  1  0            999 V2000
   -3.7029   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -2.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    0.3094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5839    0.7219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5839    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    1.9594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4359    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    0.3094    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.0129    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    1.5469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7273    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    0.0000    0.0000 Cl  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 13 24  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT002206

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC=C2N=CC=C([C@H](O)[C@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H/t13-,14-,19+,20-;/m0./s1

> <INCHI_KEY>
LBSFSRMTJJPTCW-VJAUXQICSA-N

> <FORMULA>
C20H25ClN2O2

> <MOLECULAR_WEIGHT>
360.88

> <EXACT_MASS>
360.1604558

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.97333655246207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(S)-[(1S,2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol hydrochloride

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.513463950666668

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892048067691277

> <JCHEM_PKA_STRONGEST_BASIC>
9.045547511829293

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
94.6936

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-quinidine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002206

> <NAME>
Quinidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00908

> <DRUG_NAME>
Quinidine

> <CAS_NUMBER>
1668-99-1

> <UNII>
S4P5V5597B

$$$$