230
  Mrv0541 02231214322D          

 11 10  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 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
M  END
> <DATABASE_ID>
DB00230

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=AYXYPKUFHZROOJ-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.08315475224093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
159.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H17NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-(aminomethyl)-5-methylhexanoic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.3455846782464078

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
159.2261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.800920428196899

> <JCHEM_PKA_STRONGEST_BASIC>
10.229664216443084

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
43.68

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pregabalin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00230

> <DRUG_GROUPS>
approved; illicit; investigational

> <GENERIC_NAME>
Pregabalin

> <SYNONYMS>
CI-1008; S-(+)-3-isobutylgaba

> <BRANDS>
Lyrica

$$$$