Mrv1718001211912522D          

 11 10  0  0  0  0            999 V2000
    0.3788    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913    1.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    0.8090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0498    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    0.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -1.2372    0.0000 C   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
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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>
AYXYPKUFHZROOJ-ZETCQYMHSA-N

> <FORMULA>
C8H17NO2

> <MOLECULAR_WEIGHT>
159.2261

> <EXACT_MASS>
159.125928793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.083154752243782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_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

> <SECONDARY_ACCESSION_NUMBERS>
APRD01198

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pregabalin

> <SYNONYMS>
(S)-3-Isobutyl GABA; 3-Isobutyl GABA; Pregabalin; Pregabalina

> <PRODUCTS>
Ach-pregabalin; Act Pregabalin; Ag-pregabalin; Apo-pregabalin; Apo-pregabalin Capsules; Auro-pregabalin; Bio-pregabalin; Dom-pregabalin; Gd-pregabalin; Ipg-pregabalin; Jamp Pregabalin Capsules; Jamp-pregabalin; Lyrica; Lyrica CR; M-pregabalin; Mar-pregabalin; Mint-pregabalin; Myl-pregabalin; Mylan-pregabalin; Nat-pregabalin; Nra-pregabalin; PMS-pregabalin; PREGABALIN capsules, CV; Pendo-pregabalin; Pregabalin; Pregabalin Accord; Pregabalin Capsules; Pregabalin Extended Release; Pregabalin Mylan; Pregabalin Mylan Pharma; Pregabalin Pfizer; Pregabalin Sandoz; Pregabalin Sandoz Gmbh; Pregabalin Zentiva; Pregabalin-150; Pregabalin-225; Pregabalin-25; Pregabalin-300; Pregabalin-50; Pregabalin-75; Ratio-pregabalin; Riva-pregabalin; S-pregabalin; Sandoz Pregabalin; Taro-pregabalin; Teva-pregabalin; Torrent-pregabalin

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