Mrv1909 02282018302D          

 10  9  0  0  0  0            999 V2000
    0.4124   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04063

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04063

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00130

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha-Methylleucine

> <SYNONYMS>
(S)-2-Methylleucine; 2-Methyl-L-leucine

$$$$