HTG
  Mrv0541 02231217412D          

 24 24  0  0  0  0            999 V2000
   -0.7752   -0.3051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0607   -0.7176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -0.7176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4896   -1.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -0.3051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9185   -0.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    0.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9185    0.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    0.9324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7752    0.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    2.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -0.8538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -0.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    0.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    1.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  6  0  0  0
  2 13  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 21  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 22  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 23  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 24  1  6  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04450

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1

> <INCHI_KEY>
HPEGNLMTTNTJSP-LBELIVKGSA-N

> <FORMULA>
C13H26O5S

> <MOLECULAR_WEIGHT>
294.408

> <EXACT_MASS>
294.150094632

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.192222632104608e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
32.37442864962023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-(heptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.9754055416666676

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.36318505709941

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.481976469127751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97975289903754

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
74.5206

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04450

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01788

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptyl 1-Thiohexopyranoside

$$$$