Mrv1652310011601212D          

 30 30  0  0  1  0            999 V2000
   -1.4289    2.4750    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
   -2.1434   -0.4125    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
    0.7145    1.2375    0.0000 C   0  0  2  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
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  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  0  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
    0.0000    2.4750    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
   -1.4289    0.8250    0.0000 O   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
    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
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -3.5724   -0.4125    0.0000 P   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
   -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
   -0.7145    0.4125    0.0000 H   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
  4  1  1  4  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  6  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
  7 12  1  6  0  0  0
 13  4  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  6  0  0  0
 16  8  1  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 23  3  1  0  0  0  0
 24  9  1  0  0  0  0
 24 11  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  1  0  0  0  0
  5 26  1  1  0  0  0
  6 27  1  6  0  0  0
  7 28  1  6  0  0  0
 29  8  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0006268

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/t5-,6-,7+,8?,9+,11?/m1/s1

> <INCHI_KEY>
SQMNIXJSBCSNCI-VMJABCRBSA-N

> <FORMULA>
C11H20NO12P

> <MOLECULAR_WEIGHT>
389.25

> <EXACT_MASS>
389.072312086

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76554232667622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-3.845506123663342

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.0248806695099844

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3388915433209427

> <JCHEM_PKA_STRONGEST_BASIC>
2.1913081423513536

> <JCHEM_POLAR_SURFACE_AREA>
226.79999999999995

> <JCHEM_REFRACTIVITY>
75.17599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S)-6-[(2R)-1,2-dihydroxy-3-(phosphonooxy)propyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006268

> <GENERIC_NAME>
N-Acetylneuraminate 9-phosphate

$$$$