64962673
  -OEChem-05211323332D

 39 40  0     1  0  0  0  0  0999 V2000
    2.8660   -1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    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
    6.3301    0.0000    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
    2.0000    1.5000    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
    7.1962    0.5000    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
    5.4641   -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
    5.4641   -2.5000    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
    3.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64962673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADSrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDLBk7HUIAhglgDIyAcQAAAIAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-chlorophenyl)-6-ethyl-3-isopropyl-piperazine-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-chlorophenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione

> <PUBCHEM_IUPAC_NAME>
1-(2-chlorophenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-chlorophenyl)-6-ethyl-3-propan-2-yl-piperazine-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chlorophenyl)-6-ethyl-3-isopropyl-piperazine-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19ClN2O2/c1-4-11-14(19)17-13(9(2)3)15(20)18(11)12-8-6-5-7-10(12)16/h5-9,11,13H,4H2,1-3H3,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
IFTVDXVIIWJTDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
294.113506

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.77656

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)C(C)C

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.113506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
6  8  3
7  11  3

$$$$