70778860
  -OEChem-05082405482D

 40 41  0     1  0  0  0  0  0999 V2000
    2.8660   -2.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70778860

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAACCrBkCQywINAAACIACVSUACCAAAhBwAIiAGIZogIYDLBk7HUIAhglgDIyAcVAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(2-chlorophenyl)-2-methyl-5-oxo-piperazin-1-yl]-4-oxo-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(2-chlorophenyl)-2-methyl-5-oxo-1-piperazinyl]-4-oxobutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(2-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-4-oxobutanamide

> <PUBCHEM_IUPAC_NAME>
4-[4-(2-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-4-oxobutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(2-chlorophenyl)-2-methyl-5-oxidanylidene-piperazin-1-yl]-4-oxidanylidene-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(2-chlorophenyl)-5-keto-2-methyl-piperazino]-4-keto-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18ClN3O3/c1-10-8-19(12-5-3-2-4-11(12)16)15(22)9-18(10)14(21)7-6-13(17)20/h2-5,10H,6-9H2,1H3,(H2,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
VDVQBDDANBBFBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
323.1036691

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
323.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(=O)CN1C(=O)CCC(=O)N)C2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(C(=O)CN1C(=O)CCC(=O)N)C2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
83.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.1036691

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  17  8
14  18  8
17  19  8
18  20  8
19  22  8
20  22  8
8  12  3

$$$$