52835371
  -OEChem-04192405442D

 64 66  0     1  0  0  0  0  0999 V2000
    2.0000    5.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7942   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263   -3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6830    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
    4.5981    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1830    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
    9.2573   -1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -2.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -2.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -2.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -2.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    4.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    4.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -5.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -5.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -4.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4893   -4.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7163   -5.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5632   -5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5632   -3.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3363   -2.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4893   -3.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  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  6  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 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  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
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52835371

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADwrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDrB07GUIAhglgDIyAcYAQAMAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H33ClN4O3/c1-23(2,3)22(31)28-10-4-5-17(16-28)21(30)25-15-20(29)27-13-11-26(12-14-27)19-8-6-18(24)7-9-19/h6-9,17H,4-5,10-16H2,1-3H3,(H,25,30)/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FTKMUPASCCSPFD-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
448.2241186

> <PUBCHEM_MOLECULAR_FORMULA>
C23H33ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
449.0

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)N1CCC[C@H](C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.2241186

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
9  16  6

$$$$