Mrv0541 07171211592D          
 
 22 22  0  0  1  0            999 V2000
   14.2278  -12.5962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2278  -13.4212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9432  -12.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5123  -12.1889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9432  -13.8353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5123  -13.8353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6517  -12.5962    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.5157  -11.3638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8002  -12.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6517  -13.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9432  -14.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5157  -14.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2337  -12.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4424  -12.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8002  -10.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2278  -10.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8071  -15.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2242  -15.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0312  -12.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0111  -11.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8002  -10.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5154  -13.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  4  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
  7 10  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB003608

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(OC(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-LUWBGTNYSA-N

> <FORMULA>
C11H19NO9

> <MOLECULAR_WEIGHT>
309.2699

> <EXACT_MASS>
309.105981211

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.074331661709863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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>
11.107002534745776

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9967961479730394

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37947152477492263

> <JCHEM_POLAR_SURFACE_AREA>
176.77999999999997

> <JCHEM_REFRACTIVITY>
63.781400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
NeuAc

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23218

> <GENERIC_NAME>
N-acetylneuraminate

$$$$