Mrv1652301121721432D          

 13 11  0  0  1  0            999 V2000
   -3.0365    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8931   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2503    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    0.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -0.7906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    0.0000    0.0000 Cl  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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002136

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC[C@@H](C)C[C@H](N)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO2.ClH/c1-3-4-7(2)5-8(10)6-9(11)12;/h7-8H,3-6,10H2,1-2H3,(H,11,12);1H/t7-,8+;/m1./s1

> <INCHI_KEY>
CFMZXQJDAJXNHS-WLYNEOFISA-N

> <FORMULA>
C9H20ClNO2

> <MOLECULAR_WEIGHT>
209.71

> <EXACT_MASS>
209.1182566

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
20.094274030723298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5R)-3-amino-5-methyloctanoic acid hydrochloride

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.6143677881674209

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.532651150816136

> <JCHEM_PKA_STRONGEST_BASIC>
10.540956180325091

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
47.99720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R)-3-amino-5-methyloctanoic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002136

> <NAME>
Imagabalin Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12105

> <DRUG_NAME>
Imagabalin

> <CAS_NUMBER>
610300-00-0

> <UNII>
MJ3F8ZA7Q1

$$$$