Mrv0541 02231220542D          

 17 16  0  0  0  0            999 V2000
   12.0735   -4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7847   -4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3626   -4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0735   -3.3718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4957   -4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6515   -4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2486   -4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6515   -3.3718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9596   -4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6707   -4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6707   -5.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4654   -4.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404   -2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294   -3.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5182   -2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404   -2.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292   -4.2237    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
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006868

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14)

> <INCHI_KEY>
UEFURMXXHJCLJP-UHFFFAOYSA-N

> <FORMULA>
C12H23NO2S2

> <MOLECULAR_WEIGHT>
277.447

> <EXACT_MASS>
277.117020365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.12260650241717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.4799902043333333

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.640445216657476

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.059200810345372

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5791100055119881

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
76.42800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006868

> <GENERIC_NAME>
S-(2-Methylpropionyl)-dihydrolipoamide-E

> <SYNONYMS>
S-(2-Methylpropanoyl)-dihydrolipoamide-E; S-(2-Methylpropionyl)-dihydrolipoamide-E; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]S-(2-methylpropanoyl)dihydrolipoyllysine

$$$$