Mrv1909 12111919132D          

 17 17  0  0  0  0            999 V2000
    0.3572    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717    0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    1.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    0.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9  2  1  6  0  0  0
 10  3  1  1  0  0  0
 11  4  1  1  0  0  0
 13  5  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  6  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02719

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/t2-,3-,4+,5-,7-/m1/s1

> <INCHI_KEY>
DTZYCNDAJQDPQC-UHKLXPPTSA-N

> <FORMULA>
C7H13NO7

> <MOLECULAR_WEIGHT>
223.1806

> <EXACT_MASS>
223.069201775

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.5445811758174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-3.722813118

> <ALOGPS_LOGS>
0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.498070571688928

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.136243920341105

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9816727303861086

> <JCHEM_POLAR_SURFACE_AREA>
153.47000000000003

> <JCHEM_REFRACTIVITY>
44.08800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02719

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00842

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
C-(1-hydrogyl-beta-D-glucopyranosyl) formamide

> <SYNONYMS>
(2R,3R,4S,5S,6R)-2,3,4,5-Tetrahydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-carboxamide

$$$$