50914144
  -OEChem-04232402542D

 76 78  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
    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
    5.4641   -5.0000    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
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    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    4.5981   -3.5000    0.0000 C   0  0  1  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
    4.5981   -4.5000    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
    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
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    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
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    4.1306   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2 19  2  0  0  0  0
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  7 20  1  0  0  0  0
 22  7  1  6  0  0  0
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 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
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 15 44  1  0  0  0  0
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 17 48  1  0  0  0  0
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 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 23 25  1  0  0  0  0
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 25 60  1  0  0  0  0
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 29 65  1  0  0  0  0
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 30 32  1  0  0  0  0
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 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
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 33 72  1  0  0  0  0
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 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50914144

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
701

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADarBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDrB07HUIAhglgDIyAccAQAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H42ClN5O2/c1-18(2)11-20(15-30(5)6)29-25(34)19-12-21(14-28-13-19)32-16-24(33)31(17-26(32,3)4)23-10-8-7-9-22(23)27/h7-10,18-21,28H,11-17H2,1-6H3,(H,29,34)/t19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZVHHRCRLIBOVDX-PCCBWWKXSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
491.3027033

> <PUBCHEM_MOLECULAR_FORMULA>
C26H42ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
492.1

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

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

> <PUBCHEM_CACTVS_TPSA>
67.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.3027033

> <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>
12  20  5
21  26  8
21  27  8
26  30  8
27  31  8
30  32  8
31  32  8
9  4  5
22  7  6

$$$$