Mrv0541 05061310012D          

 14 16  0  0  0  0            999 V2000
    1.4733    0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    2.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    1.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    2.4148    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016954

> <DATABASE_NAME>
foodb

> <SMILES>
CC1OCCC11SC2CCOC2(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2S2/c1-7-10(4-6-11-7)13-8-3-5-12-9(8,2)14-10/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
LGPJANFPSFABDB-UHFFFAOYSA-N

> <FORMULA>
C10H16O2S2

> <MOLECULAR_WEIGHT>
232.363

> <EXACT_MASS>
232.059171136

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.275182806474636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2',3a-dimethyl-tetrahydrospiro[[1,3]dithiolo[4,5-b]furan-2,3'-oxolane]

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.273976933666666

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8985954242543825

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
60.67860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',3a-dimethyl-dihydro-5H-spiro[[1,3]dithiolo[4,5-b]furan-2,3'-oxolane]

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016954

> <GENERIC_NAME>
Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan]

$$$$