Mrv1909 11262022412D          

 12 12  0  0  0  0            999 V2000
   -1.5088   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874    0.2411    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -0.3002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -0.2742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    0.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  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
 10 12  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15963

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)CCCCC1CCSS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)

> <INCHI_KEY>
FCCDDURTIIUXBY-UHFFFAOYSA-N

> <FORMULA>
C8H15NOS2

> <MOLECULAR_WEIGHT>
205.33

> <EXACT_MASS>
205.059506455

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.7981103924838e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
22.39140627231349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1,2-dithiolan-3-yl)pentanamide

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.3068367939999996

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.449049724883853

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3815647676501082

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
56.1936

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearyl alcohol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15963

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thioctamide

> <SYNONYMS>
Lipoamide; Thioctic acid amide

$$$$