8305
 OpenBabel05082101102D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8305

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
400

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMABHAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAYAAAAACAKAUCAwAYAAAAqAACBCAHBCAAAgDRAIilgAAogIICKhExCAIAAggAAoiAcAAAAAAAIQABCAAIQABCAAIQABCAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,4-trichloro-5-(4-chlorophenyl)sulfonyl-benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene

>  <PUBCHEM_IUPAC_NAME>
1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,4-tris(chloranyl)-5-(4-chlorophenyl)sulfonyl-benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,4-trichloro-5-(4-chlorophenyl)sulfonyl-benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H

>  <PUBCHEM_IUPAC_INCHIKEY>
MLGCXEBRWGEOQX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.1

>  <PUBCHEM_EXACT_MASS>
355.881311

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H6Cl4O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
356

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
42.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.884261

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  14  8
12  17  8
13  18  8
14  16  8
15  16  8
17  19  8
18  19  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$
