68874862
  -OEChem-05102420142D

 51 53  0     0  0  0  0  0  0999 V2000
    2.8660    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    5.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 26  2  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 26  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68874862

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABwAAAHgAQAAAADQjBngQ+gJLIEACoAzV3VACCgCA1AiAI2KE4ZNgIIPLAlZGEIQhglgDIyYcciMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-carbamoylphenyl)-N-[(4-methylcyclohexyl)methyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-carbamoylphenyl)-N-[(4-methylcyclohexyl)methyl]-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-carbamoylphenyl)-<I>N</I>-[(4-methylcyclohexyl)methyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(4-carbamoylphenyl)-N-[(4-methylcyclohexyl)methyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-aminocarbonylphenyl)-N-[(4-methylcyclohexyl)methyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-carbamoylphenyl)-N-[(4-methylcyclohexyl)methyl]isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O2/c1-14-2-4-15(5-3-14)13-24-21(26)18-10-11-23-19(12-18)16-6-8-17(9-7-16)20(22)25/h6-12,14-15H,2-5,13H2,1H3,(H2,22,25)(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
VVZJYGNEJJLHQS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
351.19467705

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(CC1)CNC(=O)C2=CC(=NC=C2)C3=CC=C(C=C3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(CC1)CNC(=O)C2=CC(=NC=C2)C3=CC=C(C=C3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
85.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.19467705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  18  8
4  19  8

$$$$