445537
  -OEChem-11251923433D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.6490   -0.5092    0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.6815    0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -2.9151   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598    2.7113   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662   -0.2497   -0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -1.0823    0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    1.2161   -0.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    0.8014   -0.4833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9595    0.7044    0.5361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6637    1.2735   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979   -0.5653    0.1620 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4818    0.4167    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -1.6924   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -0.8122    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    1.5596   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642   -0.0670   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810   -2.4714    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    1.3815    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    0.7862   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    2.3632   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    0.8449   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783   -0.7875    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -1.5647   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -1.7641   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -1.6865    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206    1.3337    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    1.9770   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   -3.0562    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -2.5660    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -3.0654   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -2.8493    1.2292 H   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
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  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
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03763

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$