Mrv1652305271900302D          

  5  5  0  0  0  0            999 V2000
   -0.6191    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.6605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000912

> <DATABASE_NAME>
foodb

> <SMILES>
S1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H

> <INCHI_KEY>
YTPLMLYBLZKORZ-UHFFFAOYSA-N

> <FORMULA>
C4H4S

> <MOLECULAR_WEIGHT>
84.14

> <EXACT_MASS>
84.003370818

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
8.55734014130827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiophene

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.753687769

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
23.1638

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiophene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000912

> <GENERIC_NAME>
Thiophene

$$$$