544
  Mrv1909 01202304052D          

 18 19  0  0  0  0            999 V2000
    4.5080    1.0808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -2.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003   -2.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833   -0.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 16  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03591

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1OC(C(O)C1O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)

> <INCHI_KEY>
FHIDNBAQOFJWCA-UHFFFAOYSA-N

> <FORMULA>
C9H11FN2O6

> <MOLECULAR_WEIGHT>
262.193

> <EXACT_MASS>
262.060114245

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07774302418388868

> <JCHEM_AVERAGE_POLARIZABILITY>
22.2488604730746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.2157992316666664

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.619455183186338

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.074206157117867

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980299648796752

> <JCHEM_POLAR_SURFACE_AREA>
119.33000000000001

> <JCHEM_REFRACTIVITY>
52.768499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e+01 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>
DBMET03591

> <NAME>
5-fluouridine (5-FUR)

$$$$