 
  Mrv0541 07101213522D          
 
 67 72  0  0  1  0            999 V2000
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   14.0012   -8.4700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2308   -9.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7273   -9.6950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7175   -8.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2308   -8.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4750  -10.0457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4190   -9.2603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.4288   -8.4403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2159   -7.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7983   -9.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1363  -10.0457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7983  -11.2015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.1462  -10.8360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3955   -9.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8030  -12.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9551   -6.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6663   -7.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4645  -11.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3826   -7.4822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6644  -11.8783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3826   -6.6572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2191   -5.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1137   -7.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9235  -11.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1433   -6.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9039   -5.8421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2172  -12.7179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4515  -11.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778  -14.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8793   -5.0371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6301   -6.1929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4614  -13.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4686  -10.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5411   -4.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1038   -4.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2600   -5.7483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6303   -7.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6957  -13.5330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2821   -4.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0889   -3.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0379   -6.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696  -13.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204  -14.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0379   -4.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633  -13.5627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9746  -14.7778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4860  -14.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633  -14.3679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4730  -13.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041  -15.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4951  -12.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB001651

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31?,32-,33-,34-,35-,36-/m1/s1

> <INCHI_KEY>
OCIBBXPLUVYKCH-LIGGPISVSA-N

> <FORMULA>
C36H62O31

> <MOLECULAR_WEIGHT>
990.8589

> <EXACT_MASS>
990.327505266

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
92.31308143978687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-11.786717446333334

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.734849808981837

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.150734914654292

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854877292317454

> <JCHEM_POLAR_SURFACE_AREA>
506.13000000000017

> <JCHEM_REFRACTIVITY>
197.9899000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maltohexaose

> <JCHEM_VEBER_RULE>
0

$$$$
