49859685
  Mrv0541 07101213582D          

 33 33  0  0  1  0            999 V2000
    5.6655    0.2558    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.1568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0780    0.9702    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2530   -0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -1.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -2.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    2.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    2.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  6  0  0  0
  3 28  1  0  0  0  0
 14  4  1  6  0  0  0
  4 29  1  0  0  0  0
 16  5  1  1  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  2  0  0  0  0
 12 11  1  1  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  6  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  CHG  2   8  -1   9  -1
M  END
> <DATABASE_ID>
M2MDB001655

> <DATABASE_NAME>
M2MDB

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

> <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)/p-2/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
FZLJPEPAYPUMMR-JAJWTYFOSA-L

> <FORMULA>
C8H14NO9P

> <MOLECULAR_WEIGHT>
299.1718

> <EXACT_MASS>
299.040617563

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.742649070510538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-3.3441404429999997

> <ALOGPS_LOGS>
-0.81

> <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>
-0.7889787416026021

> <JCHEM_POLAR_SURFACE_AREA>
171.44

> <JCHEM_REFRACTIVITY>
55.65420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21247

> <GENERIC_NAME>
N-Acetyl-D-galactosamine 1-phosphate

$$$$