Mrv1652307301919572D          

 34 36  0  0  0  0            999 V2000
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   -0.5033   -1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2177   -2.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    0.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2112   -4.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -5.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
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  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
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  6 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 26 32  1  0  0  0  0
 25 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023560

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OCC2OC(OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2

> <INCHI_KEY>
OWEGMIWEEQEYGQ-UHFFFAOYSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.53009967638786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxane-2,3,4-triol

> <JCHEM_LOGP>
-6.474210509333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.962799798441964

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.215584174385581

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486682235600147

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
100.74999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Panose

> <CAS>
33401-87-5

> <SYNONYMS>
4-beta-Gentiobiosylglucose; 6'-Galactosyllactose; beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose; Galactosylmannobiose

$$$$