Mrv0541 02241223392D          

 17 18  0  0  0  0            999 V2000
   -3.0517    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    1.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    0.6183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -0.7008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -2.1858    0.0000 O   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 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025474

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,14H,8H2,1H3

> <INCHI_KEY>
SZHJGTIWJLCSCZ-UHFFFAOYSA-N

> <FORMULA>
C13H10O2S2

> <MOLECULAR_WEIGHT>
262.347

> <EXACT_MASS>
262.012220944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.094620936032385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.1673109539999995

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.595960681922165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4117439005528913

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.3203

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
Arctinone A

$$$$