Mrv0541 02231220542D          

 15 14  0  0  0  0            999 V2000
   21.1705  -14.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9955  -14.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4080  -14.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4080  -13.4213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.2330  -13.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6455  -12.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4705  -12.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8830  -13.4213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.8830  -11.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4705  -11.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8830  -10.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4705   -9.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8830   -9.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7080   -9.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4705   -8.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  9 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  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087663

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO2S2/c1-8(12)15-7-6-9(14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)

> <INCHI_KEY>
WXCOTNFMLYTGPZ-UHFFFAOYSA-N

> <FORMULA>
C10H19NO2S2

> <MOLECULAR_WEIGHT>
249.393

> <EXACT_MASS>
249.085720237

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.808270613358275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(acetylsulfanyl)-6-sulfanyloctanamide

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.2364680790000007

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.642659763692876

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.05920083493604

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5791097799955646

> <JCHEM_POLAR_SURFACE_AREA>
60.16

> <JCHEM_REFRACTIVITY>
67.2266

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-S-acetyldihydrolipoamide

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0087663

> <GENERIC_NAME>
S-Acetyldihydrolipoamide-E

$$$$