Mrv0541 02231216272D          

 15 14  0  0  1  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02787

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/t4-,5+,6+,7-,8-/m0/s1

> <INCHI_KEY>
InChIKey=OUBSZQOZVSSBQR-SHGPDSBTSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.139075316149565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
225.121237345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H19NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-5-{[(1S)-1-hydroxyethyl]amino}hexane-1,2,3,4,6-pentol

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-3.754788437666667

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MASS>
225.2396

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.696247932832616

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.784081731029428

> <JCHEM_PKA_STRONGEST_BASIC>
7.74690950924978

> <JCHEM_POLAR_SURFACE_AREA>
133.41

> <JCHEM_REFRACTIVITY>
50.779799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylmannosaminitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02787

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetylmannosaminitol

$$$$