Mrv0541 02241222082D          

 10  9  0  0  1  0            999 V2000
   16.7913  -15.1813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5299  -15.5593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1057  -15.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7948  -14.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2685  -15.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5187  -16.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0987  -16.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3385  -15.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9750  -15.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2685  -14.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00166

> <DATABASE_NAME>
YMDB

> <SMILES>
N[C@@H]([C@H](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)/t1-,2-/m0/s1

> <INCHI_KEY>
YYLQUHNPNCGKJQ-LWMBPPNESA-N

> <FORMULA>
C4H7NO5

> <MOLECULAR_WEIGHT>
149.1021

> <EXACT_MASS>
149.032422339

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.101034813920721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-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>
3.364745502137772

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.570691986541146

> <JCHEM_PKA_STRONGEST_BASIC>
9.076730403683923

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000002

> <JCHEM_REFRACTIVITY>
27.870900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyaspartic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00166

> <GENERIC_NAME>
(3S)-3-hydroxy-L-aspartic acid

> <SYNONYMS>
L-threo-3-Hydroxyaspartate; threo-3-Hydroxy-L-aspartate

$$$$