N-acetylneuraminic acid.mol
  Mrv0541 02231218242D          

 21 21  0  0  0  0            999 V2000
    1.5210    1.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    0.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0513    0.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    0.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244   -0.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5244   -1.1161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1901   -1.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -1.5286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2389   -2.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.1214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9046   -0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9046    1.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    1.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    2.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -0.2911    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
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04265

> <DATABASE_NAME>
drugbank

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

> <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-PFQGKNLYSA-N

> <FORMULA>
C11H19NO9

> <MOLECULAR_WEIGHT>
309.2699

> <EXACT_MASS>
309.105981211

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999826142591882

> <JCHEM_AVERAGE_POLARIZABILITY>
27.818468332190793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,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_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.10700253474434

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9966581465692994

> <JCHEM_PKA_STRONGEST_BASIC>
-1.343086164298219

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
63.7814

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04265

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02915

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-acetyl-beta-neuraminic acid

> <SYNONYMS>
(-)-N-acetyl-beta-neuraminic acid; beta-sialic acid; N-acetyl-beta-D-neuraminic acid; N-acetyl-β-neuraminic acid; β-Neu5Ac

$$$$