7007
 OpenBabel05082101102D

 24 24  0  0  1  0  0  0  0  0999 V2000
    6.3301    1.8170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.4510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7007

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
219

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADBagmIIyCIAABACIAiDSCAACAAAgAAAIiAAAC4gIJiKBMRiCMAAkwAEIqAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,2,2-trichloro-1-phenyl-ethyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (2,2,2-trichloro-1-phenylethyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2,2,2-trichloro-1-phenylethyl) acetate

>  <PUBCHEM_IUPAC_NAME>
(2,2,2-trichloro-1-phenylethyl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,2,2-tris(chloranyl)-1-phenyl-ethyl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (2,2,2-trichloro-1-phenyl-ethyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JKRWZLOCPLZZEI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
265.966813

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H9Cl3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
267.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.966813

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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  12  8
11  13  8
12  13  8
6  8  3
7  10  8
7  9  8
9  11  8

$$$$
