649572
  -OEChem-04192404572D

 53 55  0     0  0  0  0  0  0999 V2000
    7.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  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 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  2  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 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
649572

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgAQAAAADQzhkgY/1pfIFACoADV3dACCiCkxIqAJ2CE/bJiOLrLE+duHPCju1BvY6CfUUAMKAQAAAgAAEAACAAAEAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,5-diethoxyphenyl)-1-pyrimidin-2-yl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,5-diethoxyphenyl)-1-(2-pyrimidinyl)-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,5-diethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2,5-diethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,5-diethoxyphenyl)-1-pyrimidin-2-yl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,5-diethoxyphenyl)-1-(2-pyrimidyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N4O3/c1-3-26-16-6-7-18(27-4-2)17(14-16)23-19(25)15-8-12-24(13-9-15)20-21-10-5-11-22-20/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
PAVDKMHQNKASTR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
370.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
370.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC(=C(C=C1)OCC)NC(=O)C2CCN(CC2)C3=NC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC(=C(C=C1)OCC)NC(=O)C2CCN(CC2)C3=NC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
76.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.20049070

> <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>
15  16  8
15  17  8
16  21  8
17  20  8
18  22  8
19  22  8
20  23  8
21  23  8
6  14  8
6  18  8
7  14  8
7  19  8

$$$$