544
  Mrv1909 01192323332D          

 30 31  0  0  0  0            999 V2000
    1.3809   -0.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -0.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    1.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    1.4156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387   -2.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396   -2.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044   -0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -0.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3761   -0.0128    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402    0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -0.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -0.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7296   -0.4703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938    0.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2744   -1.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -1.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832   -0.9276    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473   -0.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6280   -1.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8192   -1.7091    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  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02000

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14FN2O15P3/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)

> <INCHI_KEY>
AREUQFTVCMGENT-UHFFFAOYSA-N

> <FORMULA>
C9H14FN2O15P3

> <MOLECULAR_WEIGHT>
502.13

> <EXACT_MASS>
501.959106916

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.53529809238846

> <JCHEM_AVERAGE_POLARIZABILITY>
35.634531015115606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-3.1829622209999995

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5314742646404067

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952816508970877

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664544441371746

> <JCHEM_POLAR_SURFACE_AREA>
258.91999999999996

> <JCHEM_REFRACTIVITY>
85.38719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e+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>
DBMET02000

> <NAME>
5-fluorouridine-triphosphate

$$$$