Mrv0541 02231220532D          

 34 36  0  0  1  0            999 V2000
   18.2744   -7.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -5.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -8.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -5.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033   -9.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -8.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598  -10.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -3.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9889  -11.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033   -6.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4178  -10.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033   -7.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -6.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8453   -6.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8453   -7.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2744   -6.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5598   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2744   -9.3639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8453   -5.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2744  -10.1889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9889   -8.9514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8453   -4.4137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1309   -4.0012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4164   -4.4137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9889  -10.6014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4164   -5.2387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9889   -6.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033  -10.1889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9889   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 17  2  1  6  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
 22  3  1  6  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 25  1  0  0  0  0
  5 32  1  0  0  0  0
 18  6  1  1  0  0  0
 19  7  1  6  0  0  0
 24  8  1  1  0  0  0
 26  9  1  1  0  0  0
 27 10  1  6  0  0  0
 28 11  1  1  0  0  0
 29 12  1  6  0  0  0
 13 31  1  0  0  0  0
 32 14  1  6  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 29  1  0  0  0  0
 25 33  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 34  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0006857

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1

> <INCHI_KEY>
FYGDTMLNYKFZSV-MRCIVHHJSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
46.189253310729924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-6.474210509333335

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.961306122075309

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.215222724145232

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
100.74999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
microcrystalline cellulose

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006857

> <GENERIC_NAME>
Dextrin

> <SYNONYMS>
British gum; Caloreen; Corn dextrin; Crystal gum; Dextrid; Dextrin; Dextrina Bianca; Dextrine; Dextrins; Fortodex

$$$$