Mrv0541 02241217112D          

  7  7  0  0  0  0            999 V2000
   -0.4530    0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000911

> <DATABASE_NAME>
foodb

> <SMILES>
O=CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H

> <INCHI_KEY>
CNUDBTRUORMMPA-UHFFFAOYSA-N

> <FORMULA>
C5H4OS

> <MOLECULAR_WEIGHT>
112.15

> <EXACT_MASS>
111.99828544

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.668777131821445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiophene-2-carbaldehyde

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.5986295336666663

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5208759426897895

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
29.5319

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiophene-2-carboxaldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000911

> <GENERIC_NAME>
2-Thiophenecarboxaldehyde

$$$$