Mrv1652310011600362D          

 29 29  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  4  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  1  0  0  0
 13  3  1  0  0  0  0
 13 12  1  1  0  0  0
 14  5  2  0  0  0  0
  9 14  1  1  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  1  0  0  0  0
 10 19  1  1  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 13 22  1  6  0  0  0
 23  6  1  0  0  0  0
  8 23  1  1  0  0  0
 24 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25  7  1  0  0  0  0
  8 26  1  6  0  0  0
  9 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000796

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(O)(CO)[C@@]([H])(O)[C@]1([H])O[C@@](O)(C[C@]([H])(OC(C)=O)[C@@]1([H])N=C(C)O)C(O)=O

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

> <INCHI_KEY>
LVBIMVQYUKOENY-QLEAHAHXSA-N

> <FORMULA>
C13H21NO10

> <MOLECULAR_WEIGHT>
351.308

> <EXACT_MASS>
351.11654588

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.90181359432279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-4-(acetyloxy)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-2.679127854996499

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.65161080150118

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0000658347022635

> <JCHEM_PKA_STRONGEST_BASIC>
2.0497538034876794

> <JCHEM_POLAR_SURFACE_AREA>
186.33999999999997

> <JCHEM_REFRACTIVITY>
73.45460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neu4,5ac2

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000796

> <GENERIC_NAME>
N-Acetyl-4-O-acetylneuraminic acid

> <SYNONYMS>
4-acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-Nonulosonate; 4-acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-Nonulosonic acid; 4-acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-Nonulosonate; 4-acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-Nonulosonic acid; 4-O-Acetyl-N-acetylneuraminate; 4-O-Acetyl-N-acetylneuraminic acid; N-Acetyl-4-O-acetylneuraminate; N-Acetyl-4-O-acetylneuraminic acid; Neu4,5Ac2

$$$$