57396875
  -OEChem-04262404582D

 61 63  0     0  0  0  0  0  0999 V2000
    5.1906   -0.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1906    1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    0.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1906   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1906   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6906   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6906   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    1.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    0.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    0.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    3.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    2.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    1.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080   -0.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -0.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    0.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    3.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    3.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    1.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830    2.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830   -0.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733   -0.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.2413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.5447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    2.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    2.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -2.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3106   -0.9948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -0.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0706   -0.9948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -1.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2276    0.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0006    1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1537   -3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0006   -3.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2276   -2.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 50  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  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 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57396875

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAABgAAAAABAAAAHgAQAAAADSjBmAQyAIPAAACIAiFSEACCAAAkAAAAiIEIBMgIIDKAlRGEIQhglgCIiQcciMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cycloheptyl-1-(2,4,6-trimethylbenzoyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cycloheptyl-1-[oxo-(2,4,6-trimethylphenyl)methyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cycloheptyl-1-(2,4,6-trimethylbenzoyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-cycloheptyl-1-(2,4,6-trimethylbenzoyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cycloheptyl-1-(2,4,6-trimethylphenyl)carbonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cycloheptyl-1-(2,4,6-trimethylbenzoyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34N2O2/c1-16-14-17(2)21(18(3)15-16)23(27)25-12-10-19(11-13-25)22(26)24-20-8-6-4-5-7-9-20/h14-15,19-20H,4-13H2,1-3H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
RJSMCDQIXBAYAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
370.262028332

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
370.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C(=C1)C)C(=O)N2CCC(CC2)C(=O)NC3CCCCCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=C1)C)C(=O)N2CCC(CC2)C(=O)NC3CCCCCC3)C

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.262028332

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$