Mrv0541 02241223372D          

 15 16  0  0  0  0            999 V2000
   -2.6407    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -1.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.9079    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  1  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>
FDB004083

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H10OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-7,13H,8H2,1H3

> <INCHI_KEY>
APCVAJQBZZMWEY-UHFFFAOYSA-N

> <FORMULA>
C12H10OS2

> <MOLECULAR_WEIGHT>
234.337

> <EXACT_MASS>
234.017306322

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.0308291269559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}methanol

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.6595617139999996

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.369674224971721

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0745044939973685

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
62.0312

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}methanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004083

> <GENERIC_NAME>
Arctinol A

$$$$