Mrv1652310211600362D          

 14 15  0  0  1  0            999 V2000
    4.7423    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    2.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    0.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -0.0142    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12493

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C[C@@]1(CN)C[C@@H]2CC[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO2/c1-14-10(13)6-11(7-12)4-8-2-3-9(8)5-11/h8-9H,2-7,12H2,1H3/t8-,9+,11+

> <INCHI_KEY>
ASBDKEXHKWHAPE-JZYVYDRUSA-N

> <FORMULA>
C11H19NO2

> <MOLECULAR_WEIGHT>
197.278

> <EXACT_MASS>
197.141578856

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.20576255042238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1R,3R,5S)-3-(aminomethyl)bicyclo[3.2.0]heptan-3-yl]acetate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.8027898339999997

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.8883726542432

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
53.7914

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,3R,5S)-3-(aminomethyl)bicyclo[3.2.0]heptan-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12493

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PD-217014

$$$$