Mrv0541 05041409022D          

 10  9  0  0  0  0            999 V2000
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
DB04749

> <DATABASE_NAME>
drugbank

> <SMILES>
[S-]CCC(=O)SCCC=O

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

> <INCHI_KEY>
LHLHVBHXBHTTIV-UHFFFAOYSA-M

> <FORMULA>
C6H9O2S2

> <MOLECULAR_WEIGHT>
177.264

> <EXACT_MASS>
177.004395912

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007466494978092547

> <JCHEM_AVERAGE_POLARIZABILITY>
18.023635814022875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-oxo-3-[(3-oxopropyl)sulfanyl]propyl}sulfanide

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.8009137630000002

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.153660384177016

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.1265588358566

> <JCHEM_PKA_STRONGEST_BASIC>
-6.011461085564074

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
46.788700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04749

> <DRUG_GROUPS>
experimental

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

$$$$