23403
  -OEChem-10061700203D

 48 47  0     0  0  0  0  0  0999 V2000
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    6.4655    2.9137    0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8839   -0.7134   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1448   -1.3520    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555   -0.3651    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -1.1563   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    0.2876    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -1.7379    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290    0.2068    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -1.5973   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157   -0.3489   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    0.6075    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4766    0.0118   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836    2.0579    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13348

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WRCITXQNXAIKLR-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OCCSCCCCCCCCCCSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O2S2/c15-9-13-17-11-7-5-3-1-2-4-6-8-12-18-14-10-16/h15-16H,1-14H2

> <INCHI_KEY>
WRCITXQNXAIKLR-UHFFFAOYSA-N

> <FORMULA>
C14H30O2S2

> <MOLECULAR_WEIGHT>
294.51

> <EXACT_MASS>
294.168722554

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.943460500258105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({10-[(2-hydroxyethyl)sulfanyl]decyl}sulfanyl)ethan-1-ol

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.413237658666666

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.84845829480247

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.24639830347451

> <JCHEM_PKA_STRONGEST_BASIC>
-2.559354861956824

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
86.01979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiaden

> <JCHEM_VEBER_RULE>
0

$$$$