58169006
  -OEChem-04242419592D

 70 73  0     0  0  0  0  0  0999 V2000
    7.1962    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    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
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    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    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    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    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.7500    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
    9.7942    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.7500    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
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    7.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    8.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    8.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    7.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -7.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -7.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -7.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -8.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 26  2  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 46  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  7 61  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 47  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 20 25  2  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 62  1  0  0  0  0
 31 33  2  0  0  0  0
 31 63  1  0  0  0  0
 32 34  2  0  0  0  0
 32 64  1  0  0  0  0
 33 34  1  0  0  0  0
 33 65  1  0  0  0  0
 35 36  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58169006

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHgAQAAAADQzhmgY/9pPIFACoAjd3dACCiCk1IiAJ2CE+bNiMJnLEvZuGOSjs1BPI6ae0wMAOiEAAAAAAAAAQgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-ethoxyphenyl)-2-[4-[(4-isopropylphenyl)carbamoyl]-1-piperidyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-ethoxyphenyl)-2-[4-[oxo-(4-propan-2-ylanilino)methyl]-1-piperidinyl]-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-ethoxyphenyl)-2-[4-[(4-propan-2-ylphenyl)carbamoyl]piperidin-1-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-ethoxyphenyl)-2-[4-[(4-propan-2-ylphenyl)carbamoyl]piperidin-1-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-ethoxyphenyl)-2-[4-[(4-propan-2-ylphenyl)carbamoyl]piperidin-1-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(p-cumenylcarbamoyl)piperidino]-N-p-phenetyl-isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H34N4O3/c1-4-36-26-11-9-25(10-12-26)32-29(35)23-13-16-30-27(19-23)33-17-14-22(15-18-33)28(34)31-24-7-5-21(6-8-24)20(2)3/h5-13,16,19-20,22H,4,14-15,17-18H2,1-3H3,(H,31,34)(H,32,35)

> <PUBCHEM_IUPAC_INCHIKEY>
MPLIUFOQLILQEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
486.26309096

> <PUBCHEM_MOLECULAR_FORMULA>
C29H34N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
486.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)N3CCC(CC3)C(=O)NC4=CC=C(C=C4)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)N3CCC(CC3)C(=O)NC4=CC=C(C=C4)C(C)C

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.26309096

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
14  15  8
15  17  8
16  19  8
16  20  8
17  21  8
18  21  8
19  24  8
20  25  8
22  24  8
22  25  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
6  14  8
6  18  8

$$$$