25346967
  -OEChem-05122406212D

 51 54  0     1  0  0  0  0  0999 V2000
    8.1301    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8000   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -5.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -5.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -5.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 22  2  0  0  0  0
  8  4  1  6  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 40  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 41  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 21  2  0  0  0  0
 12 25  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 13 23  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  2  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 26  1  0  0  0  0
 20 39  1  0  0  0  0
 21 27  1  0  0  0  0
 21 42  1  0  0  0  0
 23 28  2  0  0  0  0
 23 43  1  0  0  0  0
 24 28  1  0  0  0  0
 24 44  1  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  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 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25346967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgAQAAAADCjBngQ+wJLIEACoAzV3VACCgCA1AiAI2KE4ZNgIYPLAlZGUIQhglgDIyYcciICOAAAAQAACAAAAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxo-N-[3-[[(1S)-1-(2-pyridyl)ethyl]carbamoyl]phenyl]-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-oxo-N-[3-[oxo-[[(1S)-1-(2-pyridinyl)ethyl]amino]methyl]phenyl]-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-oxo-<I>N</I>-[3-[[(1<I>S</I>)-1-pyridin-2-ylethyl]carbamoyl]phenyl]-1<I>H</I>-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-oxo-N-[3-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]phenyl]-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylidene-N-[3-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]phenyl]-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-N-[3-[[(1S)-1-(2-pyridyl)ethyl]carbamoyl]phenyl]-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20N4O3/c1-15(20-10-4-5-12-25-20)26-23(30)16-7-6-8-17(13-16)27-24(31)19-14-22(29)28-21-11-3-2-9-18(19)21/h2-15H,1H3,(H,26,30)(H,27,31)(H,28,29)/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MLCMXAHGSFRNNV-HNNXBMFYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
412.15354051

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
412.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=N1)NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC(=O)NC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=CC=CC=N1)NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC(=O)NC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.15354051

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  18  8
11  21  8
12  25  8
13  19  8
13  23  8
15  19  8
15  24  8
18  22  8
20  26  8
21  27  8
23  28  8
24  28  8
25  29  8
26  27  8
29  31  8
30  31  8
8  4  6
5  11  8
5  22  8
7  12  8
7  30  8
9  10  8
9  11  8
9  20  8

$$$$