Mrv0541 02231219052D          

 19 19  0  0  1  0            999 V2000
    0.0946   -0.6850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0946    0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -1.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596   -1.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    0.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061    0.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -0.6850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6245   -1.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397    0.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8061    1.3776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -1.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673    0.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061    2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    0.0189    0.0000 O   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  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022581

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1

> <INCHI_KEY>
FZLJPEPAYPUMMR-RTRLPJTCSA-N

> <FORMULA>
C8H16NO9P

> <MOLECULAR_WEIGHT>
301.1877

> <EXACT_MASS>
301.056267627

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.406552682510437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.3441404429999997

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.238176832880029

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1819802553665197

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7889787416026043

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
57.8976

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022581

> <GENERIC_NAME>
N-Acetyl-glucosamine 1-phosphate

$$$$