55903090
  -OEChem-05102422592D

 51 54  0     0  0  0  0  0  0999 V2000
    6.3981   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -5.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -5.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 26  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 37  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  6 47  1  0  0  0  0
  7 30  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55903090

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgAQAAAADAjBmgQ+wJPIEACoAjV3VACCgCA1AiAI2KE4ZNgIIHLAlZGEIQhglgDIyYcciICOAAAAQAACAAAAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-2-oxo-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-2-oxo-N-[[3-[[oxo(pyridin-4-yl)methyl]amino]phenyl]methyl]-4-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-2-oxo-<I>N</I>-[[3-(pyridine-4-carbonylamino)phenyl]methyl]quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-methyl-2-oxo-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]quinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-2-oxidanylidene-N-[[3-(pyridin-4-ylcarbonylamino)phenyl]methyl]quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-isonicotinamidobenzyl)-2-keto-1-methyl-cinchoninamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20N4O3/c1-28-21-8-3-2-7-19(21)20(14-22(28)29)24(31)26-15-16-5-4-6-18(13-16)27-23(30)17-9-11-25-12-10-17/h2-14H,15H2,1H3,(H,26,31)(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
NIWBEAGFVHCRBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
412.15354051

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
412.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=CC1=O)C(=O)NCC3=CC(=CC=C3)NC(=O)C4=CC=NC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=CC1=O)C(=O)NCC3=CC(=CC=C3)NC(=O)C4=CC=NC=C4

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.15354051

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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
11  12  8
15  19  8
16  20  8
17  21  8
17  23  8
19  20  8
21  22  8
22  24  8
23  25  8
24  25  8
27  28  8
27  29  8
28  30  8
29  31  8
4  12  8
4  9  8
7  30  8
7  31  8
8  10  8
8  15  8
8  9  8
9  16  8

$$$$