Mrv0541 02241223412D          

 15 16  0  0  0  0            999 V2000
   -3.0534    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -1.3202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004081

> <DATABASE_NAME>
foodb

> <SMILES>
CC#CC1=CC=C(S1)C1=CC=C(S1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H8OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-8H,1H3

> <INCHI_KEY>
ZEAXBOPUTILUGH-UHFFFAOYSA-N

> <FORMULA>
C12H8OS2

> <MOLECULAR_WEIGHT>
232.321

> <EXACT_MASS>
232.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.087250432969007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carbaldehyde

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.139413826

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.519698802263811

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
61.7993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004081

> <GENERIC_NAME>
Arctinal

$$$$