Mrv1909 01072022362D          

 20 20  0  0  0  0            999 V2000
   -1.0165   -1.8563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -2.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3019   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    1.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  6  0  0  0
 12  4  1  6  0  0  0
 16  5  1  1  0  0  0
  6 17  1  0  0  0  0
  8 18  2  0  0  0  0
 14 11  1  1  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04492

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8+/m1/s1

> <INCHI_KEY>
WHCJUIFHMJFEFZ-YQXRAVKXSA-N

> <FORMULA>
C8H15NO9S

> <MOLECULAR_WEIGHT>
301.271

> <EXACT_MASS>
301.046751773

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000037056346495

> <JCHEM_AVERAGE_POLARIZABILITY>
26.112465513295493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-4.920668676521459

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.463895971777568

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0335881928679225

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3884257447108814

> <JCHEM_POLAR_SURFACE_AREA>
162.62

> <JCHEM_REFRACTIVITY>
57.01650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04492

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02336

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranose

$$$$