
  Mrv0541 03071209542D          

 30 30  0  0  1  0            999 V2000
   10.5410   -8.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0498   -9.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373   -8.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2248   -9.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5748   -9.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8123  -10.2356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9873  -10.2356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9873   -8.8066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7498   -9.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4623  -10.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5123   -8.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2248  -10.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5748  -10.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6643   -8.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123   -8.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3201   -8.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8123   -7.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -7.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0785   -8.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7494   -9.0839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8567  -10.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9428  -10.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4506  -10.9771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1021  -11.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344   -8.1133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3372  -10.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2872  -10.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123  -11.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7498  -10.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1587   -7.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  4  2  1  1  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  1  0  0  0
  8 15  1  0  0  0  0
  8 14  1  6  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  4 21  1  6  0  0  0
  5 22  1  1  0  0  0
  6 23  1  1  0  0  0
  7 24  1  6  0  0  0
  8 25  1  1  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000088

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m0/s1

> <INCHI_KEY>
OVRNDRQMDRJTHS-DMHSOCPYSA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.2078

> <EXACT_MASS>
221.089937217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.598874539053348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-3.220574411666667

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.811681816701025

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.604129514800583

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7815744979932174

> <JCHEM_POLAR_SURFACE_AREA>
119.25000000000001

> <JCHEM_REFRACTIVITY>
47.024699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
