Mrv1909 11251903192D          

 23 24  0  0  0  0            999 V2000
   -0.6948   -2.6186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -0.1578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -1.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850   -1.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -2.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -3.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    3.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    0.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    2.1348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -1.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8003   -0.4127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2796   -1.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1329    0.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7645   -1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    2.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    2.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
 13  4  1  1  0  0  0
  5 17  1  0  0  0  0
  8 18  2  0  0  0  0
 10 21  2  0  0  0  0
 16 11  1  6  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  6  0  0  0
 15 17  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03155

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)C=CN([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@@]2([H])F)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
IFIXUMAFUNKIAA-XVFCMESISA-N

> <FORMULA>
C9H12FN2O8P

> <MOLECULAR_WEIGHT>
326.1723

> <EXACT_MASS>
326.031530087

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.368875265834234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-1.6477163989999999

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.609251119143453

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5773820622580277

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9815461836764516

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
61.7464

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1lambda4-thia-2,3,4,5-tetracupratetracyclo[2.1.0.0^{1,3}.0^{2,5}]pentane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03155

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03185

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-fluoro-2'-deoxyuridine 3'-monophosphate

$$$$