Mrv1652308122017202D          

 34 36  0  0  0  0            999 V2000
 9999.578210002.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.070410000.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.279010000.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.812310002.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.097810002.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.005410000.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7191 9999.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1484 9997.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8621 9997.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2897 9998.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2897 9997.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7191 9996.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.005410003.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.436910002.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.436910001.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.919310003.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.659910003.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.192110002.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.524710002.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.779610001.5033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.604610001.5033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.859510002.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.006110002.6911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.291610002.2786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.291610001.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.006110001.0411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.720610001.4535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.720610002.2786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7198 9998.9783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0053 9998.5658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0053 9997.7407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7198 9997.3283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.4343 9997.7407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.4343 9998.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 16 17  1  0  0  0  0
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 29  7  1  1  0  0  0
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  1 22  1  0  0  0  0
 22 16  1  6  0  0  0
 19  4  1  1  0  0  0
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 21  2  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000051

> <DATABASE_NAME>
CDB

> <SMILES>
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[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>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.17173301178494

> <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_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.148641922410812

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.695274801560533

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
101.18739999999997

> <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

> <Cannabis Database ID>
CDB000051

> <GENERIC_NAME>
Raffinose

$$$$