50914303
  -OEChem-04162416102D

 69 72  0     1  0  0  0  0  0999 V2000
    8.0622    4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  2  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
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    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
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    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
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.7500    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
    6.3301    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  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 53  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 54  1  0  0  0  0
  8 10  1  0  0  0  0
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  8 35  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 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  1  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
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 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
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 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 55  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 56  1  0  0  0  0
 24 29  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 28  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  2  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 32  1  0  0  0  0
 30 65  1  0  0  0  0
 31 33  2  0  0  0  0
 31 66  1  0  0  0  0
 32 34  2  0  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50914303

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgIQAAAADarBmCQywIPAAACIAiVSUACCAAAhBwAIiIGIZogIYDrB07HUIAhglgDIyAccgYAOAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H35ClN4O2/c1-4-23(19-10-6-5-7-11-19)30-26(34)20-14-21(16-29-15-20)32-17-25(33)31(18-27(32,2)3)24-13-9-8-12-22(24)28/h5-13,20-21,23,29H,4,14-18H2,1-3H3,(H,30,34)/t20-,21+,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WJJCDKOVFNHWKQ-QZNHQXDQSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
482.2448541

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
483.0

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[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>
482.2448541

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  22  8
20  23  8
22  26  8
23  27  8
25  30  8
25  31  8
26  28  8
27  28  8
30  32  8
31  33  8
32  34  8
33  34  8
8  4  5
21  7  5

$$$$