Mrv1572004221606152D          

 19 18  0  0  1  0            999 V2000
   -0.1914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  4  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  5  9  1  1  0  0  0
 10  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
  5 16  1  1  0  0  0
  6 17  1  6  0  0  0
  7 18  1  1  0  0  0
  8 19  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM019938

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8+/m0/s1

> <INCHI_KEY>
MBLBDJOUHNCFQT-DKXJUACHSA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.209

> <EXACT_MASS>
221.089937207

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.663866342288063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]ethanimidic acid

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-3.0367916296666664

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.781416074124667

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.736912264667733

> <JCHEM_PKA_STRONGEST_BASIC>
1.2649674916952052

> <JCHEM_POLAR_SURFACE_AREA>
130.58

> <JCHEM_REFRACTIVITY>
48.9686

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Acetylgalactosamine

> <CAS>
1811-31-0

> <SYNONYMS>
N-Acetyl-beta-D-galactosamine

$$$$