50913995
  -OEChem-05082412192D

 75 78  0     1  0  0  0  0  0999 V2000
    7.9128    3.9082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.9082    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4487   -3.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827   -2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3258   -4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.5918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3147   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -2.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179   -5.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610   -5.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -5.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    4.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    5.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    5.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    5.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -2.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -2.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -4.8719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -4.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    0.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007   -4.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544   -3.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -1.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -0.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -2.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -2.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -4.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -3.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574   -0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -0.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -2.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -2.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076   -5.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    2.9908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    2.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    0.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    1.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -1.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    2.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    1.4082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    0.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778    0.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    0.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    0.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -6.3690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218   -6.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -5.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -4.9584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772   -5.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -6.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    4.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    5.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    5.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    6.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 20  2  0  0  0  0
  3 26  2  0  0  0  0
 11  4  1  1  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 49  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 59  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 39  1  0  0  0  0
 12 21  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  1  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 72  1  0  0  0  0
 32 34  1  0  0  0  0
 32 73  1  0  0  0  0
 33 34  2  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50913995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAYAAAAA8WIAAAAAAAAABAAAAHgIQAAAADarBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDrB07HUIAhglgDIyAccgcAOAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H41ClN4O2/c1-19(2)14-27(11-7-8-12-27)30-25(34)20-13-21(16-29-15-20)32-17-24(33)31(18-26(32,3)4)23-10-6-5-9-22(23)28/h5-6,9-10,19-21,29H,7-8,11-18H2,1-4H3,(H,30,34)/t20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MJOMDQLNCAEJSZ-LEWJYISDSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
488.2918043

> <PUBCHEM_MOLECULAR_FORMULA>
C27H41ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
489.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1(CCCC1)NC(=O)C2CC(CNC2)N3CC(=O)N(CC3(C)C)C4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1(CCCC1)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>
488.2918043

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
13  20  5
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
11  4  5

$$$$