9840777
  -OEChem-10061700063D

 27 28  0     1  0  0  0  0  0999 V2000
   -2.9214   -3.0772    0.4204 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -0.1590   -0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    1.6712    0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.8266   -0.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    2.7629   -0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    0.5772   -0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    1.1798   -0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.6249    0.7162 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3696    1.1119    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.4974   -0.2861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6617    0.9091   -0.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3239   -1.8510    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.7582    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    1.5726   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -1.1651    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -0.0753    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142    0.3012    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    0.4904    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    2.1552    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -0.5642   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    1.8063   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   -1.8605    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211   -2.1375    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    2.3908    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804   -1.4899    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -3.6806   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -0.3686    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06485

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11IN2O4/c10-5-2-11-9(15)12(3-5)8-1-6(14)7(4-13)16-8/h2-3,6-8,13-14H,1,4H2/t6-,7+,8+/m0/s1

> <INCHI_KEY>
XIJXHOVKJAXCGJ-XLPZGREQSA-N

> <FORMULA>
C9H11IN2O4

> <MOLECULAR_WEIGHT>
338.101

> <EXACT_MASS>
337.97635

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
25.316074320273163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.32003407466666633

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.787549044105678

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.894900907392891

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978083821963361

> <JCHEM_POLAR_SURFACE_AREA>
82.36000000000001

> <JCHEM_REFRACTIVITY>
63.513400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$