Mrv0541 08261312262D          

 28 31  0  0  1  0            999 V2000
   -4.3830    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    0.8889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5924    0.2268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    0.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814    1.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228    1.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    1.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 13  3  1  6  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  1  0  0  0  0
 19 20  1  1  0  0  0
 21  8  1  0  0  0  0
 21 18  2  0  0  0  0
 22  9  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  0  0  0  0
 20 23  1  1  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 13 25  1  1  0  0  0
 14 26  1  6  0  0  0
 19 27  1  6  0  0  0
 20 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000363

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(C1=C2C=C(OC)C=CC2=NC=C1)[C@@]1([H])C[C@@]2([H])CCN1C[C@@]2([H])C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2/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/t13-,14-,19-,20-/m1/s1

> <INCHI_KEY>
LOUPRKONTZGTKE-UYVJDWJCSA-N

> <FORMULA>
C20H24N2O2

> <MOLECULAR_WEIGHT>
324.4168

> <EXACT_MASS>
324.183778022

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.994144828212664

> <JCHEM_AVERAGE_POLARIZABILITY>
35.966802809065484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-[(2R,4R,5S)-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>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.89204806769128

> <JCHEM_PKA_STRONGEST_BASIC>
9.045547511829293

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
94.69359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000363

> <NAME>
Quinidine sulfate

> <DRUG_DRUGBANK_ID>
DB00908

> <DRUG_NAME>
Quinidine

> <CAS_NUMBER>
6591-63-5

> <UNII>
J13S2394HE

$$$$