Mrv1902 04091913062D          

 35 37  0  0  0  0            999 V2000
   -4.1250   -0.3572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    1.0716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4124    1.7861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125    1.7861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8250    1.0716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0625    0.3571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625    0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875    0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8875    0.3571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6500   -0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000   -0.3571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875   -1.0716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -1.0716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3000   -0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.0717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -0.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
 17  3  1  6  0  0  0
 23  3  1  1  0  0  0
 21  4  1  1  0  0  0
 22  4  1  6  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 26  1  0  0  0  0
  6 32  1  0  0  0  0
 18  7  1  1  0  0  0
 19  8  1  6  0  0  0
 24  9  1  6  0  0  0
 25 10  1  1  0  0  0
 27 11  1  1  0  0  0
 28 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 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 33  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  1  0  0  0
 30 32  1  0  0  0  0
 30 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01633

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H31FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31-17/h4-18,20-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1

> <INCHI_KEY>
BZNXZJAUEMJQJB-QSCMNUSVSA-N

> <FORMULA>
C18H31FO15

> <MOLECULAR_WEIGHT>
506.4281

> <EXACT_MASS>
506.164698527

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70529009568246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-5-fluoro-4,6-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>
-2.23

> <JCHEM_LOGP>
-5.5831187353333345

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.920761389909199

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.976003176960603

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813858808886398

> <JCHEM_POLAR_SURFACE_AREA>
248.44999999999996

> <JCHEM_REFRACTIVITY>
99.05789999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CDG

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01633

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01406

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Deoxy-2-fluoro-beta-D-cellotrioside

> <SYNONYMS>
β-D-Glucopyranosyl-(1->4)-β-D-glucopyranosyl-(1->4)-2-deoxy-2-fluoro-α-D-glucopyranose

$$$$