PE7
  Mrv0541 02231216112D          

 22 21  0  0  0  0            999 V2000
   -7.5842   -0.1964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1552   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02404

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOCCOCCOCCOCCOCCOCCS

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O7S/c15-1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12-21-13-14-22/h15,22H,1-14H2

> <INCHI_KEY>
ACMBXVJDKVNCGH-UHFFFAOYSA-N

> <FORMULA>
C14H30O7S

> <MOLECULAR_WEIGHT>
342.449

> <EXACT_MASS>
342.171224004

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0010772279010572042

> <JCHEM_AVERAGE_POLARIZABILITY>
40.1297036884642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
20-sulfanyl-3,6,9,12,15,18-hexaoxaicosan-1-ol

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.39507019466666676

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.121158570047818

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.96722727672053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
86.9972

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02404

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02540

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deoxy-1-Thio-Heptaethylene Glycol

$$$$