Mrv1652310011601272D          

 20 19  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  6  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 10 19  1  1  0  0  0
 20 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006869

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](C)(CC)C(=O)SCCC([H])(S)CCCCC(O)=N

> <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)/t10-,11?/m1/s1

> <INCHI_KEY>
UFNCWFSSEGPJNL-NFJWQWPMSA-N

> <FORMULA>
C13H25NO2S2

> <MOLECULAR_WEIGHT>
291.47

> <EXACT_MASS>
291.132671397

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.183407345471835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{[(2R)-2-methylbutanoyl]sulfanyl}-6-sulfanyloctanimidic acid

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
1.099246246339983

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.058928292630881

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.011098593924975475

> <JCHEM_PKA_STRONGEST_BASIC>
13.25485558389555

> <JCHEM_POLAR_SURFACE_AREA>
61.15

> <JCHEM_REFRACTIVITY>
91.9656

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{[(2R)-2-methylbutanoyl]sulfanyl}-6-sulfanyloctanimidic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006869

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

> <SYNONYMS>
S-(2-methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]

$$$$