Mrv1909 01072022142D          

 21 21  0  0  0  0            999 V2000
    0.3572   -0.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    2.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    0.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    0.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.2088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -1.0287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    0.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    1.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  1  0  0  0
 12  3  1  6  0  0  0
 13  4  1  1  0  0  0
  5 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11  8  1  6  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04544

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/t4-,5-,6+,7-,9+/m1/s1

> <INCHI_KEY>
BUPVODXECQDZQR-YCOWOFQRSA-N

> <FORMULA>
C9H16N2O7

> <MOLECULAR_WEIGHT>
264.2325

> <EXACT_MASS>
264.095750876

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00011054718219623017

> <JCHEM_AVERAGE_POLARIZABILITY>
23.944272951871973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-4.010848311666667

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.2506924806171

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.984227453764156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3601379491236636

> <JCHEM_POLAR_SURFACE_AREA>
162.34

> <JCHEM_REFRACTIVITY>
55.18930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N''-(4-chlorophenyl)-N-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04544

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01015

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deoxy-1-acetylamino-beta-D-gluco-2-heptulopyranosonamide

$$$$