Mrv0541 02231216142D          

 19 20  0  0  1  0            999 V2000
   -0.6674   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    1.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036    2.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7545    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02493

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@@]2(NC(=O)NC2=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/t2-,3-,4+,7+/m1/s1

> <INCHI_KEY>
InChIKey=HVXIMXHBUJADCC-MDASVERJSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.22684976106861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
298.020216472

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11N2O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(5S,7R,8S,9S)-8,9-dihydroxy-2,4-dioxo-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-2.818728301

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
298.144

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.3528070276976765

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2232743808593414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678226653644451

> <JCHEM_POLAR_SURFACE_AREA>
174.65

> <JCHEM_REFRACTIVITY>
53.8764

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5S,7R,8S,9S)-8,9-dihydroxy-2,4-dioxo-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02493

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydantocidin-5'-Phosphate

$$$$