FDM
  Mrv0541 02231216462D          

 24 25  0  0  0  0            999 V2000
   -0.0162   -1.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -2.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -2.6327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -3.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    0.4954    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -0.5442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3261   -0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    0.2405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9136    0.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1992    1.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992    2.7879    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992    3.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258    2.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242    2.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -0.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    0.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
 12  1  1  1  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 14 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 22  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  1  0  0  0
 15 17  1  1  0  0  0
 15 24  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03195

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(F)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=GGCAVPJXJISBOA-XLPZGREQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.60569871623408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
324.052265529

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14FN2O7P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-0.35152784666666625

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
324.1995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.243549857052611

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2178722115268679

> <JCHEM_PKA_STRONGEST_BASIC>
-4.197966042104431

> <JCHEM_POLAR_SURFACE_AREA>
125.40000000000002

> <JCHEM_REFRACTIVITY>
64.59280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03195

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoric Acid Mono-[3-Fluoro-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahyro-Furan-2-Ylmethyl] Ester

$$$$