Mrv1652306031608242D          

 22 22  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  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
    2.1434   -0.4125    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
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289   -2.4750    0.0000 O   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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
   -0.6283    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    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
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  2  0  0  0  0
 13  8  1  4  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21  2  1  0  0  0  0
 21 11  1  0  0  0  0
 22 10  1  0  0  0  0
 22 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044603

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1(O)CC(O)C(N=C(C)O)C(O1)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)

> <INCHI_KEY>
BKZQMWNJESHHSA-UHFFFAOYSA-N

> <FORMULA>
C12H21NO9

> <MOLECULAR_WEIGHT>
323.298

> <EXACT_MASS>
323.12163126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.842424053966973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4,6-dihydroxy-6-(methoxycarbonyl)-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-2.5984393359999993

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.563941583102423

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.673255783013772

> <JCHEM_PKA_STRONGEST_BASIC>
2.2137331058341085

> <JCHEM_POLAR_SURFACE_AREA>
169.26999999999998

> <JCHEM_REFRACTIVITY>
69.07220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4,6-dihydroxy-6-(methoxycarbonyl)-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl (2S,4S,5R,6R)-5-(acetylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylate hydrate

> <CAS>
50998-13-5

$$$$