Mrv0541 02231220542D          

 18 17  0  0  0  0            999 V2000
   12.4343   -4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1454   -4.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7231   -4.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4343   -3.3644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8565   -4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0121   -4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6094   -4.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0121   -3.3644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3204   -4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0315   -4.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0315   -5.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8263   -4.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3010   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5899   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3010   -2.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1677   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -2.1095    0.0000 C   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
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006867

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
KMUSXGCRMMQDBP-UHFFFAOYSA-N

> <FORMULA>
C13H25NO2S2

> <MOLECULAR_WEIGHT>
291.473

> <EXACT_MASS>
291.132670429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.88628635156876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(3-methylbutanoyl)sulfanyl]-6-sulfanyloctanamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.6685916873333335

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.64136740256065

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.059200822546359

> <JCHEM_PKA_STRONGEST_BASIC>
-0.579109915468308

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
81.0031

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(3-methylbutanoyl)sulfanyl]-6-sulfanyloctanamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006867

> <GENERIC_NAME>
S-(3-Methylbutanoyl)-dihydrolipoamide-E

> <SYNONYMS>
S-(3-Methylbutanoyl)-dihydrolipoamide-E; S-(3-methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]

$$$$