Mrv1909 03072017232D          

 28 28  0  0  1  0            999 V2000
    4.9027    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -2.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    1.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    1.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4274    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    2.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0149    0.4693    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    0.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5859    0.4692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1284    0.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719   -0.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    0.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  6 26  1  0  0  0  0
  6  5  2  0  0  0  0
  4  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  4  9  2  0  0  0  0
 10 13  2  0  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 24 11  1  0  0  0  0
 13 12  1  0  0  0  0
 11 12  2  0  0  0  0
 23 24  1  0  0  0  0
 14 23  1  0  0  0  0
 23 20  1  0  0  0  0
 19 14  1  0  0  0  0
 15 16  1  0  0  0  0
 19 16  1  0  0  0  0
 16 18  1  1  0  0  0
 19 17  1  6  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  1  6  0  0  0
 24 25  1  1  0  0  0
 23 27  1  1  0  0  0
 20 15  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001044

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.Cl.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2.ClH.2H2O/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;2*1H2/t13-,14-,19-,20+;;;/m0.../s1

> <INCHI_KEY>
MPQKYZPYCSTMEI-FLZPLBAKSA-N

> <FORMULA>
C20H29ClN2O4

> <MOLECULAR_WEIGHT>
396.91

> <EXACT_MASS>
396.1815851

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9941448282126641

> <JCHEM_AVERAGE_POLARIZABILITY>
35.96882533167427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.513463950666668

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892048067691276

> <JCHEM_PKA_STRONGEST_BASIC>
9.0455475118293

> <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>
lugol's iodine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001044

> <NAME>
Quinine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00468

> <DRUG_NAME>
Quinine

> <CAS_NUMBER>
6119-47-7

> <UNII>
711S8Y0T33

$$$$