Mrv1909 12072118412D          

 19 19  0  0  1  0            999 V2000
    1.4318    0.6764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4318   -0.1486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7172    1.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -0.5611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0027    0.6764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0027   -0.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1463    1.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -0.5611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -1.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -0.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -1.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    1.0840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    0.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    1.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    1.7988    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  5 11  1  1  0  0  0
 12 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02186

> <DATABASE_NAME>
drugbank

> <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-JAJWTYFOSA-N

> <FORMULA>
C8H15NO9S

> <MOLECULAR_WEIGHT>
301.271

> <EXACT_MASS>
301.046751773

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000391967149633

> <JCHEM_AVERAGE_POLARIZABILITY>
26.563648071132054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,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_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.45499197738124

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1266932353364436

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4305587974620826

> <JCHEM_POLAR_SURFACE_AREA>
162.61999999999998

> <JCHEM_REFRACTIVITY>
57.0165

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02186

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02335

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-acetyl-beta-D-galactosamine 6-sulfate

> <SYNONYMS>
2-(acetylamino)-2-deoxy-6-O-sulfo-β-D-galactopyranose; N-Acetyl-D-galactosamine 6-sulfate; N-acetyl-β-D-galactosamine 6-sulfate; β-D-GalpNAc6S

$$$$