249
  Mrv0541 02231214332D          

 17 18  0  0  1  0            999 V2000
    4.5079    1.9573    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790   -0.5177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9573    0.0000 C   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
  9  3  1  1  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
 10  7  1  6  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00249

> <DATABASE_NAME>
drugbank

> <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>
InChIKey=XQFRJNBWHJMXHO-RRKCRQDMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.05630388305577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
353.971264892

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11IN2O5

> <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_MASS>
354.0985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907878894441737

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.05608275887248

> <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

> <DRUGBANK_ID>
DB00249

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Idoxuridine

> <SYNONYMS>
5-iodo-2'-deoxyuridine; 5-Iododeoxyuridine; Idoxuridin; IdU; Iododeoxyridine; Iodoxuridine

> <BRANDS>
Dendrid; Herpid; Herpidu; Herplex; Idulea; Idustatin; Keresid; Oftan IDU; Virexen

$$$$