5289593
  Mrv1652307051705002D          

 13 12  0  0  1  0            999 V2000
    3.7932   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5076    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0787    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  6  0  0  0
 11  3  1  6  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
DB03734

> <DATABASE_NAME>
drugbank

> <SMILES>
ONC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-1/t1-,2-,3+/m0/s1

> <INCHI_KEY>
DMGBHBFPSRKPBV-XZIMBLGRSA-M

> <FORMULA>
C5H8NO7

> <MOLECULAR_WEIGHT>
194.12

> <EXACT_MASS>
194.030625182

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.216898195396817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S)-2,3,4-trihydroxy-4-(hydroxycarbamoyl)butanoate

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-3.2692591716666666

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.594787805059465

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.167563932051886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7861337381581466

> <JCHEM_POLAR_SURFACE_AREA>
150.14999999999998

> <JCHEM_REFRACTIVITY>
46.59980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S)-2,3,4-trihydroxy-4-(hydroxycarbamoyl)butanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03734

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03267

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Xylarohydroxamate

$$$$