66865189
  -OEChem-04252401172D

 28 29  0     0  0  0  0  0  0999 V2000
    5.4641   -1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  3  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66865189

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgIAAAAADAaAmCAwAIAAAACIAqBSAAACAAAkBQAIiAEAAsgIIDKBFxCAIQAggAAIjYcIiICOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,6-dichlorophenyl)-3-phenyl-prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,6-dichlorophenyl)-3-phenyl-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,6-dichlorophenyl)-3-phenylprop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(2,6-dichlorophenyl)-3-phenylprop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,6-bis(chloranyl)phenyl]-3-phenyl-prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,6-dichlorophenyl)-3-phenyl-prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10Cl2O/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-10H

> <PUBCHEM_IUPAC_INCHIKEY>
ZFNGUAJSNKXMOI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
276.0108703

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10Cl2O

> <PUBCHEM_MOLECULAR_WEIGHT>
277.1

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.0108703

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
12  17  8
13  15  8
14  15  8
16  18  8
17  18  8
4  7  8
4  8  8
5  11  8
5  12  8
7  13  8
8  14  8
9  10  1

$$$$