Mrv1909 11261905032D          

 16 16  0  0  0  0            999 V2000
    0.0000   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  1  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
 10  6  1  6  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03861

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@H]1N([H])C[C@H](CO)[C@H](O)[C@@H]1O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m1/s1

> <INCHI_KEY>
IWVRQJNSUOIUFV-VGRMVHKJSA-N

> <FORMULA>
C8H16N2O4

> <MOLECULAR_WEIGHT>
204.2236

> <EXACT_MASS>
204.11100701

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.13910032838592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-2.913648601666667

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.205130876852259

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.390025201208495

> <JCHEM_PKA_STRONGEST_BASIC>
7.252345848396473

> <JCHEM_POLAR_SURFACE_AREA>
101.82

> <JCHEM_REFRACTIVITY>
47.630300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e+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>
DB03861

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01846

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-hydroxymethyl-piperidine

$$$$