445723
  -OEChem-01072017143D

 34 34  0     1  0  0  0  0  0999 V2000
    0.1282    1.0477   -0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -2.4427    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   -2.7370   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -0.5463   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    3.2932   -0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.9399    2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    0.1550   -2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141    0.2681    0.1819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    1.2480    2.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -1.3640   -0.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6136   -0.0128    0.3981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2794   -1.5955   -0.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0247   -0.3888   -0.7393 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5483    0.9080   -0.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1751    2.1343   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    0.0343    1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    0.3273   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    0.6110   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -1.4332   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -1.8288    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -0.3369   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    0.9252    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    2.2040   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657    2.1263   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162    0.4213    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -2.5242    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -2.5614   -1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921   -1.3857   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049    1.3996    3.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    2.0344    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    3.2857   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    0.8110   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -0.2558   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557    1.4866   -0.3873 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
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04544

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$