5289078
  -OEChem-10051720413D

 19 18  0     0  0  0  0  0  0999 V2000
    0.1900   -1.1541    0.0199 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -0.1931   -0.0617 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8336    1.2768    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    1.1074   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -0.1089    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -0.5103    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -0.9594   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.0771    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    0.5831    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   -0.1187   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    0.5172    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    0.5574   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -1.1226   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -1.1640    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -1.5843   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -1.6135    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    1.1824    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    1.2775   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226   -0.6926   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
DB04749

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$