Mrv0541 08131209312D          

 24 24  0  0  0  0            999 V2000
   -1.4289   -1.6500    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  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
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
   -0.7145    1.2375    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
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    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
  3  1  1  4  0  0  0
  4  2  1  1  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  2  0  0  0  0
  5  9  1  6  0  0  0
 10  3  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  1  0  0  0
 13  8  1  0  0  0  0
 17  2  1  0  0  0  0
 18  4  1  0  0  0  0
 18  8  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
  4 20  1  6  0  0  0
  5 21  1  1  0  0  0
  6 22  1  6  0  0  0
  7 23  1  6  0  0  0
 24  8  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001022

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C1(O)O[C@]([H])(COP(O)(O)=O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(C)O

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

> <INCHI_KEY>
BRGMHAYQAZFZDJ-KEWYIRBNSA-N

> <FORMULA>
C8H16NO9P

> <MOLECULAR_WEIGHT>
301.1877

> <EXACT_MASS>
301.056267627

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
25.433968871115685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.2379028940273096

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.214363972654816

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9954883047310923

> <JCHEM_PKA_STRONGEST_BASIC>
1.6139033507283795

> <JCHEM_POLAR_SURFACE_AREA>
169.26999999999998

> <JCHEM_REFRACTIVITY>
58.4193

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20175

> <GENERIC_NAME>
N-Acetyl-D-galactosamine 6-phosphate

$$$$