65448933
  -OEChem-04242401332D

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    2.0000   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.0000    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
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6728    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4516    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3291   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
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 11 37  1  0  0  0  0
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 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
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 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
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 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65448933

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAaAmCAyAIAAAACIAqBSAAACAAAkBQAIiAEAAsgIIDKBFxCAIQAggAAIjYcIiMCOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dichlorophenyl)dodecan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-dichlorophenyl)-1-dodecanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-dichlorophenyl)dodecan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(2,4-dichlorophenyl)dodecan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,4-dichlorophenyl)dodecan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-dichlorophenyl)dodecan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26Cl2O/c1-2-3-4-5-6-7-8-9-10-11-18(21)16-13-12-15(19)14-17(16)20/h12-14H,2-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WPCMLHCPKWTIGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
328.1360708

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26Cl2O

> <PUBCHEM_MOLECULAR_WEIGHT>
329.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)C1=C(C=C(C=C1)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)C1=C(C=C(C=C1)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.1360708

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$