Mrv0541 02241222352D          
 
 19 18  0  0  0  0            999 V2000
    3.5724   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 16  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6 19  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  2  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 17  2  0  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00747

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(18)7-8-19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)

> <INCHI_KEY>
KWKBJWYJJBQOAE-UHFFFAOYSA-N

> <FORMULA>
C12H21NO4S2

> <MOLECULAR_WEIGHT>
307.429

> <EXACT_MASS>
307.091199545

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.254466646005966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(7-carbamoyl-3-sulfanylheptyl)sulfanyl]-4-oxobutanoic acid

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.061330826

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.059201445823641

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.215974213209748

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5791168859159223

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
78.11989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S(8)-succinyldihydrolipoamide

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00747

> <GENERIC_NAME>
S(8)-succinyldihydrolipoamide

> <SYNONYMS>
S-Succinyldihydrolipoamide

$$$$