Mrv0541 05061305502D          

  7  7  0  0  0  0            999 V2000
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003295

> <DATABASE_NAME>
foodb

> <SMILES>
C1SSCSSS1

> <INCHI_IDENTIFIER>
InChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2

> <INCHI_KEY>
DZKOKXZNCDGVRY-UHFFFAOYSA-N

> <FORMULA>
C2H4S5

> <MOLECULAR_WEIGHT>
188.378

> <EXACT_MASS>
187.891653578

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.70302525893579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5,6-pentathiepane

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
2.2012452136666667

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
46.1032

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lenthionine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003295

> <GENERIC_NAME>
Lenthionine

$$$$