7410
  -OEChem-04260609292D

 17 17  0     0  0  0  0  0  0999 V2000
    2.0000    1.7500    0.0000 O   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    1.2500    0.0000 C   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
    3.7321   -0.2500    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   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    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
    4.0421    1.2131    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
    3.4221    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAAyAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-phenylethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-phenylethanone

> <PUBCHEM_IUPAC_NAME>
1-phenylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenylethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetophenone

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

> <PUBCHEM_CACTVS_XLOGP>
1.823

> <PUBCHEM_CACTVS_EXACT_MASS>
120.058

> <PUBCHEM_OPENEYE_MF>
C8H8O

> <PUBCHEM_OPENEYE_MW>
120.149

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

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

> <PUBCHEM_CACTVS_TPSA>
17.07

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
120.058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
9324

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C07113

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.-.-
Is a reactant or product of enzyme EC 1.14.12.12
Is a reactant or product of enzyme EC 6.4.1.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Phenylethanone
98-86-2
Acetophenone
Acetylbenzene
C07113
Methyl phenyl ketone
Phenyl methyl ketone

> <PUBCHEM_GENERIC_REGISTRY_NAME>
98-86-2

> <PUBCHEM_XREF_EXT_ID>
C07113

> <PUBCHEM_GENBANK_PROTEIN_ID>
4699753
4699754
4699755
4699756
4699757
4699758
8569332
8569333
28948306
28948307
28948308
28948309
28948310
28948311
28948321
28948322
28949067
28949068
28949069
28949070
61680066
61680067
61680068
61680069

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C07113

> <PUBCHEM_CID_ASSOCIATIONS>
7410  1

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$