
  Mrv0541 02241222212D          

  9  8  0  0  0  0            999 V2000
    1.7862   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  9  2  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  1  0  0  0
  3  4  1  0  0  0  0
  4  8  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000940

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1

> <INCHI_KEY>
JBNUARFQOCGDRK-GBXIJSLDSA-N

> <FORMULA>
C4H9NO4

> <MOLECULAR_WEIGHT>
135.1186

> <EXACT_MASS>
135.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.037439893690049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3,4-dihydroxybutanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-4.517531650626965

> <ALOGPS_LOGS>
0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.797735282478573

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9232639848113706

> <JCHEM_PKA_STRONGEST_BASIC>
8.62379843972846

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
28.0035

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxythreonine

> <JCHEM_VEBER_RULE>
0

$$$$
