Mrv0541 02231220542D          

 18 17  0  0  1  0            999 V2000
    4.4688   -8.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -8.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8970   -8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251   -8.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251   -8.5265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0532   -8.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532   -8.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814   -8.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1813   -8.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9095   -8.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6095   -8.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3376   -8.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0376   -8.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -9.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533   -7.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096   -7.3628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7658   -8.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0095   -9.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  1  0  0  0
 15  4  2  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB024125

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(C)C(=O)SCCC(S)CCCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)

> <INCHI_KEY>
UFNCWFSSEGPJNL-UHFFFAOYSA-N

> <FORMULA>
C13H25NO2S2

> <MOLECULAR_WEIGHT>
291.473

> <EXACT_MASS>
291.132670429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50074662210743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2-methylbutanoyl)sulfanyl]-6-sulfanyloctanamide

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
2.9245588693333335

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.640352941214918

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.059200810272236

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5791100140301085

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
81.02899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2-methylbutanoyl)sulfanyl]-6-sulfanyloctanamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024125

> <GENERIC_NAME>
S-(2-Methylbutanoyl)-dihydrolipoamide

$$$$