55731189
  -OEChem-05102410342D

 56 59  0     0  0  0  0  0  0999 V2000
   12.3923   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 N   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
    6.3301    0.0000    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
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0000    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
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   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
   10.6603   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 32  1  0  0  0  0
  2 17  2  0  0  0  0
  3 28  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7 12  2  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 25  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  2  0  0  0  0
 21 41  1  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55731189

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
759

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAAAB0AAAHgAQAAAADAzhmgY/9pLIFACoAjd3dACCiCk1IiAJ2CE+bNiMJvrE/ZuGOajs1BPI6ee4wQAOAEAAQAAAAAAAgACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethoxyanilino)-N-[3-(6-methyl-4-oxo-1H-pyrimidin-2-yl)phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethoxyanilino)-N-[3-(6-methyl-4-oxo-1H-pyrimidin-2-yl)phenyl]-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-ethoxyanilino)-<I>N</I>-[3-(6-methyl-4-oxo-1<I>H</I>-pyrimidin-2-yl)phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(4-ethoxyanilino)-N-[3-(6-methyl-4-oxo-1H-pyrimidin-2-yl)phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-ethoxyphenyl)amino]-N-[3-(6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(4-keto-6-methyl-1H-pyrimidin-2-yl)phenyl]-2-(p-phenetidino)nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N5O3/c1-3-33-20-11-9-18(10-12-20)28-24-21(8-5-13-26-24)25(32)29-19-7-4-6-17(15-19)23-27-16(2)14-22(31)30-23/h4-15H,3H2,1-2H3,(H,26,28)(H,29,32)(H,27,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
HYROOOBKSBGWBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
441.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NC3=CC=CC(=C3)C4=NC(=O)C=C(N4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NC3=CC=CC(=C3)C4=NC(=O)C=C(N4)C

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.18008961

> <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>
10  11  8
10  16  8
13  14  8
13  21  8
15  19  8
16  19  8
18  22  8
18  23  8
20  25  8
21  30  8
22  26  8
23  27  8
24  26  8
24  27  8
25  28  8
30  31  8
5  12  8
5  20  8
7  12  8
7  28  8
8  14  8
8  31  8
9  11  8
9  15  8

$$$$