Mrv0541 05061307332D          

 18 18  0  0  0  0            999 V2000
   -1.9348   -3.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -2.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -1.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782   -4.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782   -4.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -0.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782   -2.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -2.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -3.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -4.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -1.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -2.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028185

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(O)C(O)C1OC(O)(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O9/c10-1-3(12)4(13)7-5(14)6(15)8(16)9(17,2-11)18-7/h3-8,10-17H,1-2H2

> <INCHI_KEY>
USEZWDIVUDJKCA-UHFFFAOYSA-N

> <FORMULA>
C9H18O9

> <MOLECULAR_WEIGHT>
270.2338

> <EXACT_MASS>
270.095082174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
24.4333352964823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-4.649004144

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.394283712721887

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.282247537207034

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974219058507387

> <JCHEM_POLAR_SURFACE_AREA>
171.07

> <JCHEM_REFRACTIVITY>
54.24829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
D-erythro-L-gluco-Nonulose

$$$$