Mrv1909 03022015282D          

 17 18  0  0  0  0            999 V2000
   -1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    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
  1  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  4  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  7 17  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05650

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CC(CC(C)(C)N1O)OC(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO3/c1-12(2)7-10(8-13(3,4)14(12)16)17-11(15)9-5-6-9/h9-10,16H,5-8H2,1-4H3

> <INCHI_KEY>
ZWEXEKJLDHNLLA-UHFFFAOYSA-N

> <FORMULA>
C13H23NO3

> <MOLECULAR_WEIGHT>
241.331

> <EXACT_MASS>
241.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.594215812737408e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
26.923329686063457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl cyclopropanecarboxylate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.3585583819999991

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.741507719025318

> <JCHEM_PKA_STRONGEST_BASIC>
2.880619448251861

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
64.84700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl cyclopropanecarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05650

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OT-551

$$$$