67777978
  -OEChem-05142412372D

 50 50  0     1  0  0  0  0  0999 V2000
    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
    5.4641    1.0000    0.0000 C   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
    5.4641    0.0000    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
    4.5981   -0.5000    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
    4.5981   -1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    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
    5.4641   -2.0000    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
    8.0622    5.5000    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
    8.9282    6.0000    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
    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
    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
    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
    6.1181    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
    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
    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
    4.5981   -2.1200    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
    8.2742    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.1350   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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 18  1  0  0  0  0
  2 22  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 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67777978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADQaAmCAyAIAAAACIAqBSAAACAAAkBQAIiAEAAsgIIDKBFxCAIQAggAAIjYcIiMCOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28Cl2O/c1-3-4-5-6-7-8-9-10-11-15(2)19(22)17-13-12-16(20)14-18(17)21/h12-15H,3-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PNWSTSNDHPGOLG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
342.1517209

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28Cl2O

> <PUBCHEM_MOLECULAR_WEIGHT>
343.3

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.1517209

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  3
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$