70767043
  -OEChem-04252410462D

 42 44  0     0  0  0  0  0  0999 V2000
    2.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 22  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70767043

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAAAAAADAzBmAQywIMAAACIAqVSUACCAAAlAgAIiAGIZMgIYDLAlbGUIQhghgDIyYcdiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-acetylbenzoyl)-1-phenyl-piperazin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2-acetylphenyl)-oxomethyl]-1-phenyl-2-piperazinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-acetylbenzoyl)-1-phenylpiperazin-2-one

> <PUBCHEM_IUPAC_NAME>
4-(2-acetylbenzoyl)-1-phenylpiperazin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-ethanoylphenyl)carbonyl-1-phenyl-piperazin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-acetylbenzoyl)-1-phenyl-piperazin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N2O3/c1-14(22)16-9-5-6-10-17(16)19(24)20-11-12-21(18(23)13-20)15-7-3-2-4-8-15/h2-10H,11-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YNHIXSXRSPNQFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
322.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=CC=C1C(=O)N2CCN(C(=O)C2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=CC=C1C(=O)N2CCN(C(=O)C2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
57.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  13  8
11  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  21  8
19  23  8
20  23  8

$$$$