237353
  -OEChem-05251305082D

 29 30  0     0  0  0  0  0  0999 V2000
    5.4641    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    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    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -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
    6.3301    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
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    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
    4.0611   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 23  2  0  0  0  0
  7 22  2  0  0  0  0
  8 16  1  0  0  0  0
  8 23  2  0  0  0  0
  9 17  1  0  0  0  0
  9 22  2  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
237353

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzOABGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgYAAAAACAqBUCAwwYIAAAqoACRCVHDCAAAgDxAIiBgAZogIICKhk5GAIARggAAoyAcQAAAAAAIAACAAABAABAAAQAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-chloro-4-(4-chloro-3-isocyanato-phenyl)sulfonyl-2-isocyanato-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-chloro-4-(4-chloro-3-isocyanatophenyl)sulfonyl-2-isocyanatobenzene

> <PUBCHEM_IUPAC_NAME>
1-chloro-4-(4-chloro-3-isocyanatophenyl)sulfonyl-2-isocyanatobenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-chloranyl-4-(4-chloranyl-3-isocyanato-phenyl)sulfonyl-2-isocyanato-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-chloro-4-(4-chloro-3-isocyanato-phenyl)sulfonyl-2-isocyanato-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H6Cl2N2O4S/c15-11-3-1-9(5-13(11)17-7-19)23(21,22)10-2-4-12(16)14(6-10)18-8-20/h1-6H

> <PUBCHEM_IUPAC_INCHIKEY>
XADGVNLZVITQBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
367.942533

> <PUBCHEM_MOLECULAR_FORMULA>
C14H6Cl2N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
369.17944

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.942533

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  13  8
10  15  8
11  12  8
11  14  8
12  17  8
13  16  8
14  18  8
15  19  8
16  20  8
17  21  8
18  21  8
19  20  8

$$$$