55967105
  -OEChem-04272400592D

 67 70  0     0  0  0  0  0  0999 V2000
    5.4641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 54  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  6 56  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  2  0  0  0  0
 28 60  1  0  0  0  0
 29 31  2  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
 32 33  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55967105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABwAAAHgAQAAAADSzhmgY/9pPIFACoAjd3dACCiCk1IiAJ2KE+bNiMJvrE/ZuGOajs1hPI6ee4yQCOAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(cyclohexanecarbonyl)-4-piperidyl]-2-(4-ethoxyanilino)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[cyclohexyl(oxo)methyl]-4-piperidinyl]-2-(4-ethoxyanilino)-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(4-ethoxyanilino)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(4-ethoxyanilino)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1-cyclohexylcarbonylpiperidin-4-yl)-2-[(4-ethoxyphenyl)amino]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(cyclohexanecarbonyl)-4-piperidyl]-2-(p-phenetidino)nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H34N4O3/c1-2-33-22-12-10-20(11-13-22)28-24-23(9-6-16-27-24)25(31)29-21-14-17-30(18-15-21)26(32)19-7-4-3-5-8-19/h6,9-13,16,19,21H,2-5,7-8,14-15,17-18H2,1H3,(H,27,28)(H,29,31)

> <PUBCHEM_IUPAC_INCHIKEY>
ZYIWUZKHLHRVCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
450.26309096

> <PUBCHEM_MOLECULAR_FORMULA>
C26H34N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
450.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NC3CCN(CC3)C(=O)C4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NC3CCN(CC3)C(=O)C4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.26309096

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
21  22  8
21  23  8
23  24  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
7  22  8
7  25  8

$$$$