Mrv0541 05041411502D          

 33 34  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.8748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -3.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -0.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -5.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -5.9945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -3.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  2  1  1  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  1  0  0  0
  7 17  1  1  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 11 20  1  1  0  0  0
 21  4  1  0  0  0  0
 21 11  1  0  0  0  0
 22  3  1  0  0  0  0
 22 12  1  0  0  0  0
 10 23  1  6  0  0  0
 12 23  1  1  0  0  0
  3 24  1  6  0  0  0
  4 25  1  6  0  0  0
  5 26  1  1  0  0  0
  6 27  1  6  0  0  0
  7 28  1  6  0  0  0
  8 29  1  1  0  0  0
  9 30  1  1  0  0  0
 10 31  1  1  0  0  0
 11 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03263

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1

> <INCHI_KEY>
VDQIIPZYLPYPNM-QRZGKKJRSA-N

> <FORMULA>
C12H22O10S

> <MOLECULAR_WEIGHT>
358.362

> <EXACT_MASS>
358.093367614

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.756526504038631e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
33.3396871886947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-4.392244044666667

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.411481826055981

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.289908390653187

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9606253068911377

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
74.68749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03263

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03022

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiocellobiose

$$$$