Mrv1652305231920372D          

 19 19  0  0  1  0            999 V2000
    1.0294   -0.1665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3104   -0.5790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0294    0.6585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7900   -0.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -0.1665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3104   -1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    1.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    1.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    0.6585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1088   -0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -0.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.5412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    0.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -0.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000814

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
WJFVEEAIYIOATH-FMDGEEDCSA-N

> <FORMULA>
C8H15NO9S

> <MOLECULAR_WEIGHT>
301.271

> <EXACT_MASS>
301.046751773

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.70771966254742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-5.019565876750284

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.45499197738124

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.126693235336444

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4305587974620826

> <JCHEM_POLAR_SURFACE_AREA>
162.62

> <JCHEM_REFRACTIVITY>
57.0165

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000814

> <GENERIC_NAME>
N-Acetylglucosamine 6-sulfate

> <SYNONYMS>
Aga-6-S; N-Acetyl-D-glucosamine 6-sulfate; N-acetyl-Glucosamine 6-(hydrogen sulfate); N-Acetylglucosamine 6-sulfate; N-Acetylglucosamine 6-sulfic acid; N-Acetylglucosamine-6-Sulfate

$$$$