Mrv0541 02231217532D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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  2  0  0  0  0
  4  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  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04749

> <DATABASE_NAME>
drugbank

> <SMILES>
SCCC(=O)SCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2

> <INCHI_KEY>
InChIKey=LHLHVBHXBHTTIV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.35136218583977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
178.012220944

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3-sulfanylpropanoyl)sulfanyl]propanal

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
0.8009137630000002

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
178.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.12088503602148

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.12651487202984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.011461085564074

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
46.0465

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-sulfanylpropanoyl)sulfanyl]propanal

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04749

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE

$$$$