544
  Mrv1909 01192322042D          

 25 26  0  0  0  0            999 V2000
    2.2821   -0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -1.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108   -0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.4773    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -1.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -1.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602   -3.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   -0.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5701    0.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781   -0.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.5183    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9652   -0.3701    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8479    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7307   -0.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   -1.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  2  0  0  0  0
  3 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03587

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CC(OC1COP(O)(=O)OP(O)(O)=O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13FN2O11P2/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(22-7)3-21-25(19,20)23-24(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,11,14,15)(H2,16,17,18)

> <INCHI_KEY>
HKUJAJKSNVIDLX-UHFFFAOYSA-N

> <FORMULA>
C9H13FN2O11P2

> <MOLECULAR_WEIGHT>
406.152

> <EXACT_MASS>
405.997861406

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5329034790967606

> <JCHEM_AVERAGE_POLARIZABILITY>
30.796137646750275

> <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-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-1.8605256789999995

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2103996233086067

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.771747695358965

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403452256146346

> <JCHEM_POLAR_SURFACE_AREA>
192.16

> <JCHEM_REFRACTIVITY>
73.00359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e+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>
DBMET03587

> <NAME>
5-fluorodeoxyuridine diphosphate (5-FdUDP)

$$$$