Mrv0541 05061311152D          

 15 16  0  0  0  0            999 V2000
   -2.4734    6.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    4.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    3.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    5.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    3.8111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019210

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CC(SC(=O)C2=CC=CO2)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O3S/c1-7-6-10(8(2)14-7)15-11(12)9-4-3-5-13-9/h3-6H,1-2H3

> <INCHI_KEY>
IHJDHYVSIRCWIT-UHFFFAOYSA-N

> <FORMULA>
C11H10O3S

> <MOLECULAR_WEIGHT>
222.26

> <EXACT_MASS>
222.035064876

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.145558083621147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7088505499999997

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.773400604222752

> <JCHEM_POLAR_SURFACE_AREA>
43.35

> <JCHEM_REFRACTIVITY>
59.50790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019210

> <GENERIC_NAME>
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate

$$$$