50313
  -OEChem-05201911293D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.7399   -3.0333    0.4046 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    0.2731    1.8341 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -0.2485   -1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    1.6173   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -2.8756   -0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    2.8314   -0.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -0.2987    0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194    0.6056   -0.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    1.2516   -0.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.5730    0.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8809    0.8648   -0.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6070    1.0714    0.8770 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7566   -0.5427   -0.4385 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6299   -1.9161    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727    1.6485   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -0.7056   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -1.0793    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -0.0368    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    0.2298    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    1.7363   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    2.1064    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -0.5685   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014   -1.9653    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -2.1813    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355    1.2461   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.4575   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    1.9882   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -3.7428   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  7 18  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15427

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H]([C@@H](F)[C@@H]1O)N1C=C(I)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1

> <INCHI_KEY>
IPVFGAYTKQKGBM-BYPJNBLXSA-N

> <FORMULA>
C9H10FIN2O5

> <MOLECULAR_WEIGHT>
372.091

> <EXACT_MASS>
371.96184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
26.398252660030423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.5384649156666664

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.735978192635589

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.501130167294397

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980544038533232

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
64.2225

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$