50913994
  -OEChem-04242415132D

 71 73  0     1  0  0  0  0  0999 V2000
    8.0622    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  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 45  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 52  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  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 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  1  0  0  0
 11 36  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 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 27  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 58  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 32  1  0  0  0  0
 30 69  1  0  0  0  0
 31 32  2  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50913994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADarBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDrB07HUIAhglgDIyAccAQAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-[(3R)-5-methylhexan-3-yl]-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>-[(3<I>R</I>)-5-methylhexan-3-yl]piperidine-3-carboxamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H39ClN4O2/c1-6-19(11-17(2)3)28-24(32)18-12-20(14-27-13-18)30-15-23(31)29(16-25(30,4)5)22-10-8-7-9-21(22)26/h7-10,17-20,27H,6,11-16H2,1-5H3,(H,28,32)/t18-,19+,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LUUUJDHKZGQUKY-XUVXKRRUSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
462.2761542

> <PUBCHEM_MOLECULAR_FORMULA>
C25H39ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
463.1

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](CC(C)C)NC(=O)[C@H]1C[C@H](CNC1)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
64.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.2761542

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  25  8
20  26  8
25  30  8
26  31  8
30  32  8
31  32  8
8  4  5
21  7  5

$$$$