94312
  -OEChem-05182311533D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.3377   -0.5585    1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    2.3666   -1.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    1.5032    0.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -3.0944    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    2.3572    0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629   -0.9309   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.2423    0.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    0.7207    0.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    0.5891    0.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3975    0.9844   -0.7839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8147    0.5584   -0.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5919   -0.7293    0.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9768   -1.0376   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   -1.9606   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -1.6067    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    1.1933    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.5971   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    1.3898    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.4337   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    0.4545   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -0.8931    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -0.8710   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -1.7771   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -1.8902   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -2.1125   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -2.5111   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -1.8640    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    2.5558   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    1.1704    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    1.4173    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -3.8674   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  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 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17822

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6+,7-,8-/m1/s1

> <INCHI_KEY>
ZPTBLXKRQACLCR-XVFCMESISA-N

> <FORMULA>
C9H14N2O6

> <MOLECULAR_WEIGHT>
246.219

> <EXACT_MASS>
246.085186179

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6929771632485608

> <JCHEM_AVERAGE_POLARIZABILITY>
22.248443134150733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.773158873

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
119.32999999999998

> <JCHEM_REFRACTIVITY>
52.3418

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dihydrouridine

> <JCHEM_VEBER_RULE>
0

$$$$