N-Acetyl-9-O-acetylneuraminic acid.mol
  Mrv1652305231920212D          

 24 24  0  0  0  0            999 V2000
    0.9966    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5269    1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.9099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    1.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 11 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000794

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1

> <INCHI_KEY>
NYWZBRWKDRMPAS-GRRZBWEESA-N

> <FORMULA>
C13H21NO10

> <MOLECULAR_WEIGHT>
351.3065

> <EXACT_MASS>
351.116545897

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.82084761600297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-6-[(1R,2R)-3-(acetyloxy)-1,2-dihydroxypropyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-3.122812108666666

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.106531603733684

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8360819006184834

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3427502330402574

> <JCHEM_POLAR_SURFACE_AREA>
182.85

> <JCHEM_REFRACTIVITY>
72.93289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-O-acetylsialic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000794

> <GENERIC_NAME>
N-Acetyl-9-O-acetylneuraminic acid

> <SYNONYMS>
9-O-Acetyl-N-acetylneuraminate; 9-O-Acetyl-N-acetylneuraminic acid; N,9-O-Diacetylneuraminate; N,9-O-Diacetylneuraminic acid; N-Acetyl-9-O-acetylneuraminate; N-Acetyl-9-O-acetylneuraminic acid; Neu5,9Ac2

$$$$