Mrv0541 02231220532D          
 
 20 19  0  0  0  0            999 V2000
   11.6076  -11.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202  -11.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915  -11.6185    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0329  -11.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7454  -11.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4617  -11.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1742  -11.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8834  -11.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1707  -12.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6081  -10.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8820   -9.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1710  -10.3862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4752   -9.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7607  -10.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461   -9.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316  -10.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170   -9.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025  -10.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756   -9.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170   -9.1586    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006832

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)

> <INCHI_KEY>
PWTIHZUSTBSVGF-UHFFFAOYSA-N

> <FORMULA>
C13H23NO4S2

> <MOLECULAR_WEIGHT>
321.456

> <EXACT_MASS>
321.106849609

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.27170272687727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(7-carbamoyl-3-sulfanylheptyl)sulfanyl]-5-oxopentanoic acid

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.5058994909999999

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.059201348092051

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.141973953441258

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5791181618545472

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
82.72089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S(8)-glutaryldihydrolipoamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006832

> <GENERIC_NAME>
S-Glutaryldihydrolipoamide

$$$$