69735345
  -OEChem-04262413112D

 24 24  0     0  0  0  0  0  0999 V2000
    2.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    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    0.0000    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   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    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   -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
    3.7320   -2.0000    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
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69735345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAaAmCAyAIAAAACIAqBSAAACAAAgBQAIiAEAAsgIIDKBFxCAIAAggAAIiIcIiICOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dichlorophenyl)-3-methyl-but-3-en-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-dichlorophenyl)-3-methyl-3-buten-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-dichlorophenyl)-3-methylbut-3-en-2-one

> <PUBCHEM_IUPAC_NAME>
1-(2,4-dichlorophenyl)-3-methylbut-3-en-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,4-dichlorophenyl)-3-methyl-but-3-en-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-dichlorophenyl)-3-methyl-but-3-en-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10Cl2O/c1-7(2)11(14)5-8-3-4-9(12)6-10(8)13/h3-4,6H,1,5H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CFRRMXJJTVUCBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
228.0108703

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10Cl2O

> <PUBCHEM_MOLECULAR_WEIGHT>
229.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C(=O)CC1=C(C=C(C=C1)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C(=O)CC1=C(C=C(C=C1)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.0108703

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  12  8
11  12  8
5  7  8
5  8  8
7  10  8
8  11  8

$$$$