57400247
  -OEChem-05112421002D

 55 57  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
    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
    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
    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
    9.6906   -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
    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
    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
    5.5006    2.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0706   -0.9948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5006    0.4082    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
   11.5006   -2.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1537   -2.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806   -3.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2276   -3.0368    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 48  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  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 26  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 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 51  1  0  0  0  0
 24 52  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
M  END
> <PUBCHEM_COMPOUND_CID>
57400247

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAABgAAAAABAAAAHgAQAAAADSjBmAQyAIPAAACIAiFSEACCAAAkAAAIiIEIBMgIIDKAlRGEIQhglgCIiYcciECOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cycloheptyl-1-(3-methylbenzoyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cycloheptyl-1-[(3-methylphenyl)-oxomethyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cycloheptyl-1-(3-methylbenzoyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-cycloheptyl-1-(3-methylbenzoyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cycloheptyl-1-(3-methylphenyl)carbonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cycloheptyl-1-m-toluoyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30N2O2/c1-16-7-6-8-18(15-16)21(25)23-13-11-17(12-14-23)20(24)22-19-9-4-2-3-5-10-19/h6-8,15,17,19H,2-5,9-14H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
OBCOZWGDDJJFMF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
342.230728204

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
342.5

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

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

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.230728204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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

$$$$