9794392
  -OEChem-10051722413D

 32 35  0     1  0  0  0  0  0999 V2000
    0.3196    1.0693   -0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    0.0662    1.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    1.4403   -0.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.0962   -0.1570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7077   -0.0361   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322   -0.0036    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -1.2048   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    1.2604   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -1.1295    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    1.2755    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -1.3591   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -0.7771   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    0.5971   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -1.3779    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -0.5538    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    0.8292    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -0.0538   -2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -0.8672    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    0.8739    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -2.1670   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -1.1484   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    1.3155   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    2.1414   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -1.1234    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -2.0344    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    2.1713    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174    1.3587    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005   -1.7229   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -2.1751    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -2.4571    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -0.9779    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    1.4987    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12145

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OCKIPDMKGPYYJS-ZDUSSCGKSA-N/SDF?record_type=3d

> <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

$$$$