Mrv0541 02241223332D          

 16 17  0  0  0  0            999 V2000
   -3.0534    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -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 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025462

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O2S2/c1-2-3-8-4-5-9(15-8)10-6-7-11(16-10)12(13)14/h4-7H,1H3,(H,13,14)

> <INCHI_KEY>
SJVJMFXCINSXFF-UHFFFAOYSA-N

> <FORMULA>
C12H8O2S2

> <MOLECULAR_WEIGHT>
248.321

> <EXACT_MASS>
247.99657088

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.138209725095216

> <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]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.084494389333333

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3327864399296105

> <JCHEM_PKA_STRONGEST_BASIC>
-9.016317752187712

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.471500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
Arctic acid

$$$$