Mrv1572004101621032D          

 45 47  0  0  0  0            999 V2000
   -2.8173   -2.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8173   -3.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5319   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2463   -2.2538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2463   -3.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1029   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -4.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6752   -2.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -0.6040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0404   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6741   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3884   -0.6040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3884   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7548   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    1.0459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8982    0.2210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1838    1.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -0.1915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4693    1.0459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4693    0.2210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6127    1.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    1.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    2.8873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8502    2.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4377    1.4584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8502    0.7439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4377    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752    0.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502   -0.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    4.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    2.8873    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  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  6  0  0  0
 14 20  1  6  0  0  0
 16 21  1  1  0  0  0
 18  7  1  6  0  0  0
 17 22  1  1  0  0  0
 23 22  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  6  0  0  0
 25 31  1  6  0  0  0
 27 32  1  1  0  0  0
 29 19  1  6  0  0  0
 28 33  1  1  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  1  0  0  0
 37 30  1  1  0  0  0
 38 42  1  6  0  0  0
 43 39  1  0  0  0  0
 44 40  2  0  0  0  0
 35 45  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02237

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-6(30)11(32)19(7(31)2-26)43-23-17(38)14(35)21(9(4-28)41-23)45-24-18(39)15(36)20(10(5-29)42-24)44-22-16(37)13(34)12(33)8(3-27)40-22/h1,6-24,26-39H,2-5H2/t6-,7+,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+/m0/s1

> <INCHI_KEY>
UYQJCPNSAVWAFU-KVXMBEGHSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.579

> <EXACT_MASS>
666.221858372

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.45634591069869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-8.8808675

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.117630590294596

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.697539622927888

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621625224115

> <JCHEM_POLAR_SURFACE_AREA>
355.67

> <JCHEM_REFRACTIVITY>
134.5855

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maltotetraose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02237

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02252

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Maltotetraose

> <SYNONYMS>
alpha-1,4-tetraglucose; Amylotetraose

$$$$