Mrv0541 05061308452D          

  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
    0.8566    1.3632    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
    0.1133    1.0053    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
   -0.0703    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014652

> <DATABASE_NAME>
foodb

> <SMILES>
C1SSSSSS1

> <INCHI_IDENTIFIER>
InChI=1S/CH2S6/c1-2-4-6-7-5-3-1/h1H2

> <INCHI_KEY>
JMYWPEQXUQGQNF-UHFFFAOYSA-N

> <FORMULA>
CH2S6

> <MOLECULAR_WEIGHT>
206.417

> <EXACT_MASS>
205.848074204

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.291825405846552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5,6-hexathiepane

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
3.1810175096666664

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7960671234923797

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.1969

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5,6-hexathiepane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014652

> <GENERIC_NAME>
Hexathiepane

$$$$