544
  Mrv1909 01192321512D          

 22 23  0  0  0  0            999 V2000
    1.3820   -0.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -0.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    1.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    2.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    1.4155    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001   -1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -2.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -2.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053   -0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530   -0.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    0.4934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    1.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -0.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 11 15  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03586

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1C(O)C(OC1COP(O)(O)=O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)

> <INCHI_KEY>
RNBMPPYRHNWTMA-UHFFFAOYSA-N

> <FORMULA>
C9H12FN2O9P

> <MOLECULAR_WEIGHT>
342.172

> <EXACT_MASS>
342.026445135

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9964203074896762

> <JCHEM_AVERAGE_POLARIZABILITY>
26.94580369970094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-2.339365263

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2448400223089395

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255022463552159

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664544228370296

> <JCHEM_POLAR_SURFACE_AREA>
165.85999999999999

> <JCHEM_REFRACTIVITY>
63.641400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03586

> <NAME>
5-fluorouridine monophosphate (5-FUMP)

$$$$