N-Acetyl-a-neuraminic acid.mol
  Mrv1652305231920062D          

 22 22  0  0  0  0            999 V2000
   -1.4531    0.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -0.0848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7387   -0.4973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0242   -0.0848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0225    0.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387    1.1527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7885    0.0573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    0.8322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8844    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    1.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    1.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    2.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -0.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -0.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -1.3223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -0.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    1.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -2.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  6 11  1  6  0  0  0
  6 12  1  1  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  1  0  0  0
  7 16  1  1  0  0  0
  3 17  1  6  0  0  0
  4 18  1  6  0  0  0
  8 19  1  6  0  0  0
 17 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003607

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1

> <INCHI_KEY>
SQVRNKJHWKZAKO-YRMXFSIDSA-N

> <FORMULA>
C11H19NO9

> <MOLECULAR_WEIGHT>
309.2699

> <EXACT_MASS>
309.105981211

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.19107319495126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.5639375190000004

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.10700253474434

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9966581465692994

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3430861642982177

> <JCHEM_POLAR_SURFACE_AREA>
176.77999999999997

> <JCHEM_REFRACTIVITY>
63.7814

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylneuraminic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23217

> <GENERIC_NAME>
N-Acetyl-alpha-neuraminate

$$$$