68139376
  -OEChem-04262416022D

 30 30  0     0  0  0  0  0  0999 V2000
    8.0622    3.8100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68139376

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAGEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgIAAAAADAaAmCAwAIAAAACIAqBSAAACAAAkBQAIiAEAAsgIIDKBFxCAIQAggAAIiYcIiICOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-2-propen-1-one;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one;hydrobromide

> <PUBCHEM_IUPAC_NAME>
(E)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H9Cl3O.BrH/c16-12-5-2-11(3-6-12)15(19)8-4-10-1-7-13(17)9-14(10)18;/h1-9H;1H/b8-4+;

> <PUBCHEM_IUPAC_INCHIKEY>
NCVNJNROKDQKHG-ZFXMFRGYSA-N

> <PUBCHEM_EXACT_MASS>
389.89806

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10BrCl3O

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)C=CC2=C(C=C(C=C2)Cl)Cl)Cl.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl)Cl.Br

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.89806

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  16  8
13  18  8
14  19  8
15  17  8
16  17  8
18  20  8
19  20  8
6  10  8
6  11  8
7  13  8
7  14  8

$$$$