Mrv0541 02241223312D          

 18 19  0  0  0  0            999 V2000
   -3.3839    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -0.9071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -1.3198    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 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025464

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7,12,14H,1H3,(H,15,16)

> <INCHI_KEY>
YUIKESNQNJLOMW-UHFFFAOYSA-N

> <FORMULA>
C13H10O3S2

> <MOLECULAR_WEIGHT>
278.347

> <EXACT_MASS>
278.007135566

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.899101701880145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.34950131

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.080439637168706

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.639473404769638

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3248063464091695

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
67.86110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Arctic acid C

$$$$