82313
  -OEChem-12241908573D

 30 30  0     1  0  0  0  0  0999 V2000
   -1.2324   -1.2397   -0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309    2.4918   -0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    2.2201    0.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.3715    1.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -1.6849   -0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -0.8837   -1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.1529    0.3828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    1.3098    0.2735 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7789    0.1015   -0.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4904    1.1852   -0.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0838   -0.1878    0.1000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0773   -1.2085    0.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4490   -0.3967   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.3468   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -0.1417    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    1.4470    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.1368   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    1.3468   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.2964    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -2.0629   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -0.3486   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    0.3449   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    0.5299    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    2.4059   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    3.0681    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -0.5027    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.3328   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.6648    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.9259    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -0.5386    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03740

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1

> <INCHI_KEY>
OVRNDRQMDRJTHS-PVFLNQBWSA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.2078

> <EXACT_MASS>
221.089937217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.706797344266723e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
20.419175901114627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <JCHEM_LOGP>
-3.220574411666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.811681816700895

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.604129514800414

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5720778168170406

> <JCHEM_POLAR_SURFACE_AREA>
119.25

> <JCHEM_REFRACTIVITY>
47.024699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$