Mrv0541 02241223352D          

 19 20  0  0  0  0            999 V2000
   -3.4659    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058    1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    0.4118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -0.9075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -1.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659    0.3296    0.0000 C   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  2  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
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025489

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O3S2/c1-3-4-9-5-6-10(18-9)11-7-8-12(19-11)13(15)14(16)17-2/h5-8H,1-2H3

> <INCHI_KEY>
ALURPXNWYGHPFR-UHFFFAOYSA-N

> <FORMULA>
C14H10O3S2

> <MOLECULAR_WEIGHT>
290.357

> <EXACT_MASS>
290.007135566

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.6707493343663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.323380534333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.818978912604411

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
72.18210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methylarctate B

$$$$