Mrv1909 12111918252D          

 17 16  0  0  0  0            999 V2000
   -2.5006   -0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    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
    1.7862   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    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   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
 12  2  1  6  0  0  0
 13  3  1  1  0  0  0
  4 15  1  0  0  0  0
 14  5  1  6  0  0  0
  6 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02093

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(O)C(=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+/m1/s1

> <INCHI_KEY>
OHQFMJPEBPCIEQ-JJYYJPOSSA-N

> <FORMULA>
C5H12NO9P

> <MOLECULAR_WEIGHT>
261.1238

> <EXACT_MASS>
261.024967499

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.3374299795219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.713099741

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.513025154148856

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4908283073060462

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5459208285729793

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
46.76820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S,R)-fidarestat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02093

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02496

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-phospho-D-arabinohydroxamic acid

> <SYNONYMS>
(2R,3R,4S)-2,3,4-Trihydroxy-5-(hydroxyamino)-5-oxopentyl dihydrogen phosphate

$$$$