6433692
  -OEChem-05211321052D

 18 18  0     0  0  0  0  0  0999 V2000
    2.8660   -3.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    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
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    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
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6433692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
183

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwIAAEEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgJAAAABrAeAmEAwAIAAAACIAqBSAAACAAAkAAQIiAEAAOgIIDKAFRCAIQAggAAIi5cIiICOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-(4-bromophenyl)-3-chloro-prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-(4-bromophenyl)-3-chloro-2-propen-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-1-(4-bromophenyl)-3-chloroprop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-(4-bromophenyl)-3-chloranyl-prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-(4-bromophenyl)-3-chloro-prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-6H/b6-5+

> <PUBCHEM_IUPAC_INCHIKEY>
RXPBSMJSLNBUBZ-AATRIKPKSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
243.929055

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6BrClO

> <PUBCHEM_MOLECULAR_WEIGHT>
245.50034

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)C=CCl)Br

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
243.929055

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  10  8
8  10  8

$$$$