Mrv1909 07182219502D          

 35 37  0  0  1  0            999 V2000
    2.6426   -0.4642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9149   -1.2421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7473   -1.2345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2408   -1.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -0.4659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3052    0.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   -0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -0.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -1.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -0.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -0.6922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6079   -1.4056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2199   -1.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6381   -0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4659   -0.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.0199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6039    0.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    0.7184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3505    0.0003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1783   -0.0073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5965    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4100    0.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916    1.4211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3638    1.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    1.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -2.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214   -2.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -1.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  8  7  1  0  0  0  0
  2  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 16 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  6  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 25 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 25 27  1  1  0  0  0
 28 27  1  0  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
 13 31  1  1  0  0  0
 12 32  1  6  0  0  0
 11 33  1  1  0  0  0
  1 34  1  1  0  0  0
 35 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16839

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1

> <INCHI_KEY>
MUPFEKGTMRGPLJ-ZQSKZDJDSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.438

> <EXACT_MASS>
504.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0039747360270801675

> <JCHEM_AVERAGE_POLARIZABILITY>
46.49518465348136

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

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-6.299670609333333

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.148641922410812

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.695274801560533

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377317751254

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
101.1874

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
raffinose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16839

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Raffinose

> <SYNONYMS>
Gossypose; Melitose; Melitriose

$$$$