50914305
  -OEChem-04192403012D

 75 78  0     1  0  0  0  0  0999 V2000
    8.9282    4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  8  4  1  1  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 55  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  1  0  0  0  0
 21  7  1  1  0  0  0
  7 56  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 37  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  1  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 60  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 61  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 62  1  0  0  0  0
 28 33  2  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 34  1  0  0  0  0
 31 70  1  0  0  0  0
 32 35  2  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 36  2  0  0  0  0
 34 73  1  0  0  0  0
 35 36  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50914305

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgIQAAAADarBmCQywIPAAACIAiVSUACCAAAhBwAIiIGIZogIYDrB07HUIAhglgDIyAccgcAOAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-[(1R)-3-methyl-1-phenylbutyl]-3-piperidinecarboxamide

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-N-[(1R)-3-methyl-1-phenyl-butyl]piperidine-3-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H39ClN4O2/c1-20(2)14-25(21-10-6-5-7-11-21)32-28(36)22-15-23(17-31-16-22)34-18-27(35)33(19-29(34,3)4)26-13-9-8-12-24(26)30/h5-13,20,22-23,25,31H,14-19H2,1-4H3,(H,32,36)/t22-,23+,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APQOQMCZLMJHQS-JBRSBNLGSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
510.2761542

> <PUBCHEM_MOLECULAR_FORMULA>
C29H39ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
511.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C1=CC=CC=C1)NC(=O)C2CC(CNC2)N3CC(=O)N(CC3(C)C)C4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@H](C1=CC=CC=C1)NC(=O)[C@H]2C[C@H](CNC2)N3CC(=O)N(CC3(C)C)C4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
64.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
510.2761542

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
11  19  5
20  23  8
20  24  8
23  27  8
24  28  8
26  31  8
26  32  8
27  33  8
28  33  8
31  34  8
32  35  8
34  36  8
35  36  8
8  4  5
21  7  5

$$$$