72669173
  -OEChem-04242408142D

 75 77  0     1  0  0  0  0  0999 V2000
    8.9282    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 28  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 54  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 55  1  0  0  0  0
  9 28  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 56  1  0  0  0  0
 24 27  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 59  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 60  1  0  0  0  0
 29 33  1  0  0  0  0
 29 61  1  0  0  0  0
 30 33  2  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72669173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
774

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADarBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDrB07HUIAhglgDIyAccAQAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1-yl]-N-[1-(dimethylcarbamoyl)-3-methyl-butyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-<I>N</I>-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-N-[1-(dimethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazino]-N-[1-(dimethylcarbamoyl)-3-methyl-butyl]nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H40ClN5O3/c1-17(2)11-21(25(35)30(5)6)29-24(34)18-12-19(14-28-13-18)32-15-23(33)31(16-26(32,3)4)22-10-8-7-9-20(22)27/h7-10,17-19,21,28H,11-16H2,1-6H3,(H,29,34)

> <PUBCHEM_IUPAC_INCHIKEY>
DYUXTUMLAFJFSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
505.2819678

> <PUBCHEM_MOLECULAR_FORMULA>
C26H40ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
506.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)N(C)C)NC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C(=O)N(C)C)NC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
85

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
505.2819678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  21  3
22  25  8
22  26  8
23  24  3
25  29  8
26  30  8
29  33  8
30  33  8
10  5  3

$$$$