7179
 OpenBabel05082101102D

 28 29  0  0  0  0  0  0  0  0999 V2000
    4.5981    5.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7179

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
311

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgIABAAADAKAmCAwCIAAAACIAiDSCAACAAAkBQAIiAEACsgIJjKBFxCAMQAkwAEIiYeIyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate

>  <PUBCHEM_IUPAC_CAS_NAME>
4-chlorobenzenecarboperoxoic acid [(4-chlorophenyl)-oxomethyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate

>  <PUBCHEM_IUPAC_NAME>
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-chlorophenyl)carbonyl 4-chloranylbenzenecarboperoxoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chlorobenzenecarboperoxoic acid (4-chlorobenzoyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H8Cl2O4/c15-11-5-1-9(2-6-11)13(17)19-20-14(18)10-3-7-12(16)8-4-10/h1-8H

>  <PUBCHEM_IUPAC_INCHIKEY>
OXYKVVLTXXXVRT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
309.979964

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H8Cl2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
311.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)OOC(=O)C2=CC=C(C=C2)Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=O)OOC(=O)C2=CC=C(C=C2)Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.979964

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  17  8
16  18  8
7  11  8
7  9  8
8  10  8
8  12  8
9  13  8

$$$$
