Mrv1652310201622392D          

 14 15  0  0  0  0            999 V2000
   -0.0340   -2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    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
    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 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.4887    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11684

> <DATABASE_NAME>
drugbank

> <SMILES>
COCC1(CO)N2CCC(CC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3

> <INCHI_KEY>
BGBNULCRKBVAKL-UHFFFAOYSA-N

> <FORMULA>
C10H17NO3

> <MOLECULAR_WEIGHT>
199.25

> <EXACT_MASS>
199.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.0199425898687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.1549286453333339

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.625997833109466

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.53635423299507

> <JCHEM_PKA_STRONGEST_BASIC>
6.899411332860393

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
52.40780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11684

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Eprenetapopt

> <SYNONYMS>
1-Azabicyclo(2.2.2)octan-3-one, 2-(hydroxymethyl)-2-(methoxymethyl)-; 2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one; 2-hydroxymethyl-2-methoxymethyl-1-azabicyclo[2,2,2]octan-3-one; 3-QUINUCLIDINONE, 2-(HYDROXYMETHYL)-2-(METHOXYMETHYL)-

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