Mrv1652312081619462D          

 37 39  0  0  1  0            999 V2000
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   -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
    5.3275    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -0.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7565    0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4709   -0.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1854    0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8999   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6144    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8999   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1854    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4709   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6131   -0.1269    0.0000 O   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
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 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
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 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
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 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  1  0  0  0
 28 34  1  1  0  0  0
 27 35  1  1  0  0  0
 26 36  1  6  0  0  0
 25 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001251

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.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.C6H12O7/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;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-5,7-11H,1H2,(H,12,13)/t13-,14-,19+,20-;2-,3-,4+,5-/m01/s1

> <INCHI_KEY>
XHKUDCCTVQUHJQ-LCYSNFERSA-N

> <FORMULA>
C26H36N2O9

> <MOLECULAR_WEIGHT>
520.579

> <EXACT_MASS>
520.242080747

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
35.97333655246207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid; (S)-[(1S,2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.513463950666668

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <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>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-quinidine gluconate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001251

> <NAME>
Quinidine gluconate

> <DRUG_DRUGBANK_ID>
DB00908

> <DRUG_NAME>
Quinidine

> <CAS_NUMBER>
7054-25-3

> <UNII>
R6875N380F

$$$$