5905
  -OEChem-10031812023D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.6313   -3.0212    0.3530 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -0.1760   -0.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    1.5505    0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -2.8769   -0.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    2.8798   -0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664   -0.2867    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    0.6477   -0.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084    1.2819   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.5363    0.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9748    0.9182   -0.3182 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6741    1.0841    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -0.5705   -0.2707 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5037   -1.9159    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777    1.6897   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   -0.6708   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -1.0550    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746   -0.0153    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.1852    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    1.8131   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    0.4800    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    2.1273    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -0.6701   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -1.8910    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -2.2442    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    2.2634    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -1.4265   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    2.0168   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -3.7266   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00249

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
XQFRJNBWHJMXHO-RRKCRQDMSA-N

> <FORMULA>
C9H11IN2O5

> <MOLECULAR_WEIGHT>
354.0985

> <EXACT_MASS>
353.971264892

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
26.170744978009015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.5289186266666662

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907879720516654

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.456081807252897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978083591952415

> <JCHEM_POLAR_SURFACE_AREA>
99.09999999999998

> <JCHEM_REFRACTIVITY>
64.40390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
idoxuridine

> <JCHEM_VEBER_RULE>
0

$$$$