Mrv0541 02241201522D          

 34 36  0  0  1  0            999 V2000
   12.0970  -10.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3767  -10.3724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6683  -10.7949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9480  -10.3930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9361   -9.5676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6445   -9.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3647   -9.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286   -8.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356   -6.8109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8743   -7.3333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5688   -6.8869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3588   -6.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5350   -6.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8811   -5.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5889   -4.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3375   -7.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0559   -8.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2145   -7.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3693   -6.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108   -6.0394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0494   -5.4344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3012   -5.7816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3995   -6.6006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2087   -6.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -7.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -7.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -5.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2095   -4.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710   -5.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1726   -4.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2158   -9.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396  -10.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6802  -11.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1090  -11.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
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  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  1  0  0  0
  4  5  1  0  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
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  9 18  1  0  0  0  0
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 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011729

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1

> <INCHI_KEY>
VAWYEUIPHLMNNF-OESPXIITSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
46.436661785850916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-6.125130709333333

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.113863276635147

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.654540561163941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.45402502077361

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
101.6248

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011729

> <GENERIC_NAME>
1-Kestose

$$$$