64962687
  -OEChem-05102422322D

 42 43  0     1  0  0  0  0  0999 V2000
    6.3301   -0.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    3.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815    2.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    1.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    2.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    3.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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 13  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  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
 11 16  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 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  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 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64962687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADarBkCQywIPAAACIACVSUACCAAAhBwAIiAGIZogIYDLBk7HUIAhglgDIyAcQAAAIAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21ClN2O2/c1-5-16(4)15(21)19(12-9-7-6-8-11(12)17)13(10(2)3)14(20)18-16/h6-10,13H,5H2,1-4H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
MPQXICKPLDXGEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
308.1291556

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.80

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C(=O)N(C(C(=O)N1)C(C)C)C2=CC=CC=C2Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(C(=O)N(C(C(=O)N1)C(C)C)C2=CC=CC=C2Cl)C

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.1291556

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  8
13  18  8
17  19  8
18  20  8
19  21  8
20  21  8
6  12  3
7  8  3

$$$$