Mrv0541 02231215572D          

 16 15  0  0  1  0            999 V2000
    2.2836   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8559   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02093

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/t2-,3+,4+/m0/s1

> <INCHI_KEY>
InChIKey=OHQFMJPEBPCIEQ-PZGQECOJSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.294820505856563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
261.024967499

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12NO9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R)-2,3,4-trihydroxy-4-(hydroxycarbamoyl)butoxy]phosphonic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.713099741

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
261.1238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.513025154148856

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.490828307306046

> <JCHEM_PKA_STRONGEST_BASIC>
-3.545920828572979

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
46.76819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02093

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Phospho-D-Arabinohydroxamic Acid

$$$$