Mrv1652306031607492D          

 24 27  0  0  0  0            999 V2000
   -1.5141   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    1.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  4  0  0  0
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 20 10  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
 23 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM044162

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(Cl)=CC2=C1C(=O)C(S2)=C1SC2=C(C1=O)C(C)=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(7)15(21)17(23-11)18-16(22)14-8(2)4-10(20)6-12(14)24-18/h3-6H,1-2H3

> <INCHI_KEY>
NDDLLTAIKYHPOD-UHFFFAOYSA-N

> <FORMULA>
C18H10Cl2O2S2

> <MOLECULAR_WEIGHT>
393.3

> <EXACT_MASS>
391.9499273

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
39.86194492084606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2-(6-chloro-4-methyl-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene)-4-methyl-2,3-dihydro-1-benzothiophen-3-one

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.275502934666667

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.631775448065204

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
105.15839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
6-CHLORO-2-(6-CHLORO-4-METHYL-3-OXO-BENZOTHIOPHEN-2-YLIDENE)-4-METHYL-BENZOTHIOPHEN-3-ONE

> <CAS>
2379-74-0

$$$$