Mrv1718003261822382D          

 17 18  0  0  0  0            999 V2000
    0.5229   -1.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -2.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -2.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    0.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    2.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    0.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    1.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -1.9510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2680   -1.9510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5699    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    1.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
 10  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  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03562

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)CCN(C2C[C@H](O)[C@@H](CO)O2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)/t5-,6+,8?/m0/s1

> <INCHI_KEY>
XMJRLEURHMTTRX-FWHJPCMOSA-N

> <FORMULA>
C9H14N2O5

> <MOLECULAR_WEIGHT>
230.2179

> <EXACT_MASS>
230.090271568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.859142373142774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-1.87252081

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.911935299113729

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.63524670551972

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978073753581284

> <JCHEM_POLAR_SURFACE_AREA>
99.09999999999998

> <JCHEM_REFRACTIVITY>
50.831100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03562

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03059

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrahydrodeoxyuridine

$$$$