Mrv0541 02231216552D          

 11 10  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
DB03425

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](C[C@H](N)C([OH2+])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,4-/m0/s1

> <INCHI_KEY>
InChIKey=KRKRAOXTGDJWNI-IMJSIDKUSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.382002536422634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
162.076632877

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H12NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-amino-4-carboxy-4-methylbutanoic acidium

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-2.703641874600548

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
162.1638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.348167155630496

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0136227698929807

> <JCHEM_PKA_STRONGEST_BASIC>
9.52843352090939

> <JCHEM_POLAR_SURFACE_AREA>
93.97999999999999

> <JCHEM_REFRACTIVITY>
48.29930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2s,4r-4-methylglutamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03425

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2s,4r-4-Methylglutamate

$$$$