69506975
  -OEChem-05132423462D

 34 33  0     0  0  0  0  0  0999 V2000
    0.0000    0.4749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    3.5119    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    8.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    6.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    6.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    6.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    7.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    5.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    5.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675    1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    6.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    6.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    4.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    4.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    7.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    8.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    8.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69506975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
145

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAeAmGAyAIAAAACIAqBSAAACAAAkBQAIiAEAAsgIIDKBFxCAIQAggAAIiYcIiICOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-chloropentane;1-(4-chlorophenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-chloropentane;1-(4-chlorophenyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-chloropentane;1-(4-chlorophenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-chloropentane;1-(4-chlorophenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-chloranylpentane;1-(4-chlorophenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-chloropentane;1-(4-chlorophenyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7ClO.C5H11Cl/c1-6(10)7-2-4-8(9)5-3-7;1-2-3-4-5-6/h2-5H,1H3;2-5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CEESQOYWCSYRMK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
260.0734706

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18Cl2O

> <PUBCHEM_MOLECULAR_WEIGHT>
261.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCl.CC(=O)C1=CC=C(C=C1)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCl.CC(=O)C1=CC=C(C=C1)Cl

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.0734706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  15  8
14  15  8
9  10  8
9  11  8

$$$$