Mrv1652305271900192D          

 12 12  0  0  0  0            999 V2000
    9.8950   -6.8097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0700   -6.8097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8225   -6.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4825   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1425   -6.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8438   -5.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863   -6.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2875   -5.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888   -6.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7313   -5.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4325   -6.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7313   -4.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022340

> <DATABASE_NAME>
foodb

> <SMILES>
NC(=O)CCCCC1CCSS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)

> <INCHI_KEY>
FCCDDURTIIUXBY-UHFFFAOYSA-N

> <FORMULA>
C8H15NOS2

> <MOLECULAR_WEIGHT>
205.341

> <EXACT_MASS>
205.059505487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.384415060709664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1,2-dithiolan-3-yl)pentanamide

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.3068367939999996

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.449049724883853

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3815647676501084

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
56.1936

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lipoamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022340

> <GENERIC_NAME>
Lipoamide

$$$$