71452222
  -OEChem-04232405222D

 78 80  0     1  0  0  0  0  0999 V2000
    8.9282    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4 22  1  0  0  0  0
  4 75  1  0  0  0  0
  9  5  1  1  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 48  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
 21  8  1  1  0  0  0
  8 56  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
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 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  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
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 55  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 60  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 61  1  0  0  0  0
 27 33  2  0  0  0  0
 28 34  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 35  1  0  0  0  0
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 35 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71452222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
731

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQCAAADb7hkCYywIPAAgCIACVSUACCAAAhBwAIiIGIZogKcDrB07HUYAhklgDYyAecgUAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-[(4R)-3-hydroxy-2,6-dimethylheptan-4-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>-[(4<I>R</I>)-3-hydroxy-2,6-dimethylheptan-4-yl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(4R)-3-hydroxy-2,6-dimethylheptan-4-yl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-N-[(4R)-2,6-dimethyl-3-oxidanyl-heptan-4-yl]piperidine-3-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H43ClN4O3/c1-17(2)11-22(25(34)18(3)4)30-26(35)19-12-20(14-29-13-19)32-15-24(33)31(16-27(32,5)6)23-10-8-7-9-21(23)28/h7-10,17-20,22,25,29,34H,11-16H2,1-6H3,(H,30,35)/t19-,20+,22+,25?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KYNWHGSYDIIYLJ-OQRBISNSSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
506.3023689

> <PUBCHEM_MOLECULAR_FORMULA>
C27H43ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
507.1

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

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

> <PUBCHEM_CACTVS_TPSA>
84.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.3023689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  20  5
23  27  8
23  28  8
27  33  8
28  34  8
33  35  8
34  35  8
22  4  3
9  5  5
21  8  5

$$$$