Mrv0541 05041407322D          

 13 12  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
  3 12  1  6  0  0  0
  5 13  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01898

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
FHJNAFIJPFGZRI-UCORVYFPSA-N

> <FORMULA>
C6H11NO4

> <MOLECULAR_WEIGHT>
161.1558

> <EXACT_MASS>
161.068807845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0017371760453326

> <JCHEM_AVERAGE_POLARIZABILITY>
14.927919762338753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-methylpentanedioic acid

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-2.880448095742066

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.3890485165679225

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.017464887591329

> <JCHEM_PKA_STRONGEST_BASIC>
9.600715234643976

> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002

> <JCHEM_REFRACTIVITY>
35.7593

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01898

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02151

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-2-azanyl-3-methyl-pentanedioic acid

> <SYNONYMS>
(3S)-3-methyl-L-glutamic acid

$$$$