230
  Mrv1718010151714152D          

 12 11  0  0  1  0            999 V2000
    5.2224    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01540

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(C)[C@H](CN)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO2/c1-6(2)7(3)8(5-10)4-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t7?,8-/m0/s1

> <INCHI_KEY>
IASDTUBNBCYCJG-MQWKRIRWSA-N

> <FORMULA>
C9H19NO2

> <MOLECULAR_WEIGHT>
173.256

> <EXACT_MASS>
173.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
19.568857280548144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(aminomethyl)-4,5-dimethylhexanoic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.0585955436205472

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.839120178633614

> <JCHEM_PKA_STRONGEST_BASIC>
10.22176662557146

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
48.2286

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(aminomethyl)-4,5-dimethylhexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01540

> <NAME>
N-methylpregabalin

> <UNII>
7RM9G6AN7J

$$$$