60240974
  -OEChem-06181319382D

 64 66  0     1  0  0  0  0  0999 V2000
    2.8660    5.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -5.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603   -5.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603   -3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -2.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -3.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -1.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -3.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -2.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6972   -4.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -5.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -5.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4703   -3.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6233   -3.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233   -5.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -4.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8503   -6.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6972   -5.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 25  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 49  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  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 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 56  1  0  0  0  0
 22 55  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 50  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 61  1  0  0  0  0
 28 30  2  0  0  0  0
 28 62  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60240974

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
658

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADwrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDrB07GUIAhglgDIyAcYAQAMAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-ethyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[4-(3-chlorophenyl)-1-piperazinyl]-2-oxoethyl]-1-(2,2-dimethyl-1-oxopropyl)-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[4-(3-chlorophenyl)piperazino]-2-keto-ethyl]-1-pivaloyl-nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H33ClN4O3/c1-23(2,3)22(31)28-9-5-6-17(16-28)21(30)25-15-20(29)27-12-10-26(11-13-27)19-8-4-7-18(24)14-19/h4,7-8,14,17H,5-6,9-13,15-16H2,1-3H3,(H,25,30)

> <PUBCHEM_IUPAC_INCHIKEY>
LCKDTKXGKSOUDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
448.224119

> <PUBCHEM_MOLECULAR_FORMULA>
C23H33ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
448.98612

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)N1CCCC(C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)N1CCCC(C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.224119

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
9  16  3

$$$$