Mrv1909 11261904522D          

 22 23  0  0  0  0            999 V2000
   -0.6897    1.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    1.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -1.1327    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   -1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   -1.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -0.4176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -0.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -2.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03787

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(C\N=C2/CONC2=O)=C1O

> <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/h2,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/b13-9+

> <INCHI_KEY>
KFCQHWOGBVCKHR-UKTHLTGXSA-N

> <FORMULA>
C11H14N3O7P

> <MOLECULAR_WEIGHT>
331.2185

> <EXACT_MASS>
331.056936329

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.805164826055677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-3.3647235459977622

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.954279227075099

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.755852702434491

> <JCHEM_PKA_STRONGEST_BASIC>
5.6781794464360535

> <JCHEM_POLAR_SURFACE_AREA>
150.57

> <JCHEM_REFRACTIVITY>
73.17040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03787

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02011

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-Hydroxy-6-methyl-4-{[(E)-(3-oxo-1,2-oxazolidin-4-ylidene)amino]methyl}-3-pyridinyl)methyl dihydrogen phosphate

$$$$