Mrv1909 11231916102D          

 24 25  0  0  0  0            999 V2000
    1.7862   -1.0479    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    2.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    1.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -0.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -0.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    2.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03097

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CC1=C(O)C(C)=NC=C1COP(O)(O)=O)C1=CON([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)

> <INCHI_KEY>
PXWFNGNWQUPGPJ-UHFFFAOYSA-N

> <FORMULA>
C11H14N3O7P

> <MOLECULAR_WEIGHT>
331.2185

> <EXACT_MASS>
331.056936329

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.79880907592178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-3.441654356769238

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.058748358585098

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7457048940647906

> <JCHEM_PKA_STRONGEST_BASIC>
6.7636456716401625

> <JCHEM_POLAR_SURFACE_AREA>
150.23999999999998

> <JCHEM_REFRACTIVITY>
74.19330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03097

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02617

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PMP-hydroxyisoxazole, pyridoxamine-5-phosphate-hydroxyisoxazole

$$$$