10757
  -OEChem-11232513022D

 17 17  0     0  0  0  0  0  0999 V2000
    3.7321    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
116

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAeAmEAwAIAAAACIAqBSAAACAAAkAAAIiAEAAshIIDKBFRCAIQAggAAIiYcIiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-phenyl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-phenylethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-phenylethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-phenylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-phenyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-phenyl-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2

> <PUBCHEM_IUPAC_INCHIKEY>
IMACFCSSMIZSPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
154.0185425

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7ClO

> <PUBCHEM_MOLECULAR_WEIGHT>
154.59

> <PUBCHEM_SMILES>
C1=CC=C(C=C1)C(=O)CCl

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC=C(C=C1)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.0185425

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3  4  8
3  5  8
4  7  8
5  8  8
7  9  8
8  9  8

$$$$
