Mrv0541 02241223382D          

 16 17  0  0  0  0            999 V2000
   -3.0518    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.4120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.9074    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>
CHEM025473

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3

> <INCHI_KEY>
UPOWHCBUDJLAIB-UHFFFAOYSA-N

> <FORMULA>
C13H10OS2

> <MOLECULAR_WEIGHT>
246.348

> <EXACT_MASS>
246.017306322

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.195853880224327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.984559

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.897476430483135

> <JCHEM_PKA_STRONGEST_BASIC>
-7.78295894500755

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
65.6181

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
Arctinone

> <SYNONYMS>
Arctinone B

$$$$