
  Mrv0541 02231219112D          

 15 14  0  0  0  0            999 V2000
   -1.1896   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    0.6378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793    1.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    0.6378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -0.1931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -1.4309    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
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000411

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(=O)SC(CCS)CCCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)

> <INCHI_KEY>
ARGXEXVCHMNAQU-UHFFFAOYSA-N

> <FORMULA>
C10H19NO2S2

> <MOLECULAR_WEIGHT>
249.393

> <EXACT_MASS>
249.085720237

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.661351810788403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(acetylsulfanyl)-8-sulfanyloctanamide

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.2364680790000007

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.552166740788277

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.190901379680659

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5791099252102924

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
67.22659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S(6)-acetyldihydrolipoamide

> <JCHEM_VEBER_RULE>
0

$$$$
