Mrv0541 02231215472D          

 10 11  0  0  1  0            999 V2000
    0.0771    0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -0.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.5558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7382   -1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.9281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6074   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -2.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01874

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1[C@H]2CC[C@@H]1CC(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+

> <INCHI_KEY>
QQXLDOJGLXJCSE-KNVOCYPGSA-N

> <FORMULA>
C8H13NO

> <MOLECULAR_WEIGHT>
139.1949

> <EXACT_MASS>
139.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9870131700172373

> <JCHEM_AVERAGE_POLARIZABILITY>
15.347645197569488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.6984643986666668

> <ALOGPS_LOGS>
0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.864294333722615

> <JCHEM_PKA_STRONGEST_BASIC>
8.880819792325092

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
39.344899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01874

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03077

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tropinone

$$$$