Mrv1652310201623272D          

 16 19  0  0  1  0            999 V2000
    4.7513    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -0.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    0.3204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5283    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -0.4508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    1.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12145

> <DATABASE_NAME>
drugbank

> <SMILES>
C1C2=C(O[C@]11CN3CCC1CC3)N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O/c1-2-10-8-13(16-12(10)14-5-1)9-15-6-3-11(13)4-7-15/h1-2,5,11H,3-4,6-9H2/t13-/m0/s1

> <INCHI_KEY>
OCKIPDMKGPYYJS-ZDUSSCGKSA-N

> <FORMULA>
C13H16N2O

> <MOLECULAR_WEIGHT>
216.284

> <EXACT_MASS>
216.126263143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.724090796952893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3'H-4-azaspiro[bicyclo[2.2.2]octane-2,2'-furo[2,3-b]pyridine]

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.5316658756666666

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.282224011504624

> <JCHEM_POLAR_SURFACE_AREA>
25.36

> <JCHEM_REFRACTIVITY>
61.84730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3'H-4-azaspiro[bicyclo[2.2.2]octane-2,2'-furo[2,3-b]pyridine]

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12145

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-0328

$$$$