Mrv1909 11261904432D          

 17 18  0  0  0  0            999 V2000
   -0.9189   -0.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    1.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -0.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -0.4115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    0.9931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1652    0.0009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2514    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709    0.2785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5493   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  8  2  1  1  0  0  0
  3 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  6  0  0  0
 11 13  1  6  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03763

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
AMDJRICBYOAHBZ-XLPZGREQSA-N

> <FORMULA>
C10H14N2O5

> <MOLECULAR_WEIGHT>
242.2286

> <EXACT_MASS>
242.090271568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.217466419180766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-2.186177116333333

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.932300208070306

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.645650668167209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976987396171878

> <JCHEM_POLAR_SURFACE_AREA>
99.09999999999998

> <JCHEM_REFRACTIVITY>
56.24060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03763

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00252

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-methyl-2'-deoxypseudouridine

$$$$