7467
  -OEChem-09190815242D

 17 17  0     0  0  0  0  0  0999 V2000
    2.8660   -2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 O   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    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    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   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
125

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAaAmCAyAIAAAACIAqBSAAACAAAkBQAIiAEAAsgIIDKBFxCAIQAggAAIiYcIiICOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

> <PUBCHEM_CACTVS_XLOGP>
2.5

> <PUBCHEM_EXACT_MASS>
154.018543

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7ClO

> <PUBCHEM_MOLECULAR_WEIGHT>
154.59358

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.018543

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
840514

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20036207

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-(4-chlorophenyl)ethanone
99-91-2
InChI=1/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H
ethanone, 1-(4-chlorophenyl)-

> <PUBCHEM_GENERIC_REGISTRY_NAME>
99-91-2

> <PUBCHEM_XREF_EXT_ID>
20036207

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20036207

> <PUBCHEM_CID_ASSOCIATIONS>
7467  1

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

$$$$