69850832
  -OEChem-05062419432D

 52 54  0     0  0  0  0  0  0999 V2000
    5.4641    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6 19  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 25  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69850832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHgAQAAAADAzhngY/9pPIFACoAzd3dACCiCk1IiAJ2CE+bNiMJvrE9ZuGOaju1BPI6ee4ySAcAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(dimethylamino)-6-methyl-N-[4-[2-(2-pyridyl)ethoxy]phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(dimethylamino)-6-methyl-N-[4-[2-(2-pyridinyl)ethoxy]phenyl]-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(dimethylamino)-6-methyl-<I>N</I>-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(dimethylamino)-6-methyl-N-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(dimethylamino)-6-methyl-N-[4-(2-pyridin-2-ylethoxy)phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(dimethylamino)-6-methyl-N-[4-[2-(2-pyridyl)ethoxy]phenyl]nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N4O2/c1-16-7-12-20(21(24-16)26(2)3)22(27)25-18-8-10-19(11-9-18)28-15-13-17-6-4-5-14-23-17/h4-12,14H,13,15H2,1-3H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YPJTWQVMQCSRMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
376.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=C(C=C1)C(=O)NC2=CC=C(C=C2)OCCC3=CC=CC=N3)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=C(C=C1)C(=O)NC2=CC=C(C=C2)OCCC3=CC=CC=N3)N(C)C

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  17  8
10  18  8
13  16  8
14  16  8
15  20  8
15  21  8
17  20  8
18  21  8
19  25  8
25  26  8
26  28  8
27  28  8
5  14  8
5  8  8
6  19  8
6  27  8
7  13  8
7  8  8

$$$$