Mrv1652305062021452D          

 10  9  0  0  1  0            999 V2000
    3.5217   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109756

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(C(O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
YYLQUHNPNCGKJQ-UHFFFAOYSA-N

> <FORMULA>
C4H7NO5

> <MOLECULAR_WEIGHT>
149.102

> <EXACT_MASS>
149.032422329

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.801355988557777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-hydroxybutanedioic acid

> <ALOGPS_LOGP>
-3.43

> <JCHEM_LOGP>
-4.423453042360231

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3647455021377706

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.570691986541147

> <JCHEM_PKA_STRONGEST_BASIC>
9.076730403683923

> <JCHEM_POLAR_SURFACE_AREA>
120.84999999999998

> <JCHEM_REFRACTIVITY>
27.870900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hydroxyaspartic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109756

> <GENERIC_NAME>
DL-Threo-beta-Hydroxyaspartic acid

$$$$