5486971
  -OEChem-01211912523D

 28 27  0     1  0  0  0  0  0999 V2000
    1.8432    1.5483   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.8376    0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -2.5703    0.4458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -0.5179   -0.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4920   -0.9944    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    0.1005    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    0.4584    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -1.7649   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    0.8785   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    1.0678    1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    0.9562    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -0.0030   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -1.5214    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.7300   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -0.3944    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.0092    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    1.3925    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -1.4579   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -2.3863   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    0.1972   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    1.4719   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    1.5693   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    2.0045    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    0.6071    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    1.3908    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -3.3463    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -2.9958    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    1.8700   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00230

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AYXYPKUFHZROOJ-ZETCQYMHSA-N/SDF?record_type=3d

> <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

$$$$