67848334
  -OEChem-04252412282D

 26 27  0     1  0  0  0  0  0999 V2000
    2.3660    0.5670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67848334

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAGAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgIAAAAADAaAmCAwAIAAAACIAqBSAAACAAAkBQAIiAEAAshIIDKBFxCAIQAggAAIjYcIiMCOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-chlorocyclohexa-2,4-dien-1-yl)-(2-chlorophenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(1-chloro-1-cyclohexa-2,4-dienyl)-(2-chlorophenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1-chlorocyclohexa-2,4-dien-1-yl)-(2-chlorophenyl)methanone

> <PUBCHEM_IUPAC_NAME>
(1-chlorocyclohexa-2,4-dien-1-yl)-(2-chlorophenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-chloranylcyclohexa-2,4-dien-1-yl)-(2-chlorophenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-chlorocyclohexa-2,4-dien-1-yl)-(2-chlorophenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10Cl2O/c14-11-7-3-2-6-10(11)12(16)13(15)8-4-1-5-9-13/h1-8H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
AABKDCCBTIWDOO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
252.0108703

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10Cl2O

> <PUBCHEM_MOLECULAR_WEIGHT>
253.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CC=CC1(C(=O)C2=CC=CC=C2Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=CC=CC1(C(=O)C2=CC=CC=C2Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.0108703

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4  1  3
12  14  8
13  15  8
14  16  8
15  16  8
9  12  8
9  13  8

$$$$