Mrv0541 05061310272D          

 15 16  0  0  0  0            999 V2000
    4.6636    5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  3  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031782

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h4,6-9H,2H2,1H3

> <INCHI_KEY>
ZSPDHCUUQXDMTH-UHFFFAOYSA-N

> <FORMULA>
C13H10S2

> <MOLECULAR_WEIGHT>
230.348

> <EXACT_MASS>
230.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.285240334289558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-ethenylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.163613549333332

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.372417034118133

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
64.90159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-ethenylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene

> <CAS>
17257-06-6

$$$$