Neuraminic acid.mol
  Mrv0541 02231218462D          

 18 18  0  0  0  0            999 V2000
    0.8066    1.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    0.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3369    0.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    0.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -0.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1901   -1.1161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9046   -1.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244   -1.5286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5244   -2.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046    0.1214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6190   -0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046    0.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6190    1.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    2.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    1.8649    0.0000 O   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
M  END
> <DATABASE_ID>
BMDB0000830

> <DATABASE_NAME>
bmdb

> <SMILES>
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/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1

> <INCHI_KEY>
CERZMXAJYMMUDR-YOQZMRDMSA-N

> <FORMULA>
C9H17NO8

> <MOLECULAR_WEIGHT>
267.2332

> <EXACT_MASS>
267.095416525

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
23.669972283525468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-5.6472686316788385

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.114678882024862

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.724519304197138

> <JCHEM_PKA_STRONGEST_BASIC>
8.250130887557406

> <JCHEM_POLAR_SURFACE_AREA>
173.7

> <JCHEM_REFRACTIVITY>
54.337599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-neuraminic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000830

> <GENERIC_NAME>
Neuraminic acid

> <SYNONYMS>
5-(acetylamino)-3,5-dideoxy-beta-L-erythro-2-nonulopyranosonate; 5-(acetylamino)-3,5-dideoxy-beta-L-erythro-2-nonulopyranosonic acid; Neuraminate; O-sialate; O-sialic acid

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