446181
  -OEChem-02282013303D

 25 24  0     1  0  0  0  0  0999 V2000
    1.5485   -1.3816    0.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -1.1672   -1.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    1.3829   -1.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    0.7209    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    0.7140    0.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8749   -0.0927    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    1.5149    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -1.5617    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    0.5557   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -0.6853   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    1.7592    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    0.3269    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -0.0362    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    2.5641    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    1.1025    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    1.4925    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -2.0183    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -1.7276   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -2.1159    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    1.6489   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    0.2300   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365    0.2517   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    0.7310   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    1.6568   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -2.2774    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 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
M  END
> <DATABASE_ID>
DB04063

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1

> <INCHI_KEY>
ARSWQPLPYROOBG-ZETCQYMHSA-N

> <FORMULA>
C7H15NO2

> <MOLECULAR_WEIGHT>
145.1995

> <EXACT_MASS>
145.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001661266300567843

> <JCHEM_AVERAGE_POLARIZABILITY>
16.02401875439145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2,4-dimethylpentanoic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-1.153916451419139

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8109346042451366

> <JCHEM_PKA_STRONGEST_BASIC>
9.762221821308753

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
38.88420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

$$$$