5289534
  -OEChem-11241922193D

 33 34  0     1  0  0  0  0  0999 V2000
   -3.2426    1.4982   -0.5662 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    0.3982    2.0772 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -1.8304    0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -0.0397   -0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -4.1102   -0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416    1.4304   -0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    1.7312   -2.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    1.2437    2.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    2.4963    0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    0.8831   -1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -0.1124    0.5074 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    1.0636    0.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -0.3688   -0.1337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7769    0.3916    0.9718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2606   -1.8020    0.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4235   -0.4877    1.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3441   -2.8123   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    0.7641    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -0.6116   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -0.3171   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    0.5919   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -0.1826   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    1.4263    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -2.0801    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -0.4816    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -2.6389   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345   -2.7892   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138   -1.2797   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -4.7368   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    1.6919    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -0.7257   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    2.2660   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976    2.6308   -2.4454 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
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 29  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  2  0  0  0  0
 10 21  2  0  0  0  0
 11 16  1  0  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 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03155

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IFIXUMAFUNKIAA-XVFCMESISA-N/SDF?record_type=3d

> <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

$$$$