51152111
  -OEChem-05122414352D

 44 47  0     1  0  0  0  0  0999 V2000
    3.8000    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 12 19  2  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  2  0  0  0  0
 15 32  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 17 25  1  0  0  0  0
 17 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51152111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgAQAAAADCjBngQ8wJLIEACoAzV3VACCgCAxAiAI2KE4ZNgIYPLAlZGUIAhglgDIyYcciMCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxo-N-[phenyl(2-pyridyl)methyl]-1H-quinoline-4-carboxamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-oxo-<I>N</I>-[phenyl(pyridin-2-yl)methyl]-1<I>H</I>-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-oxo-N-[phenyl(pyridin-2-yl)methyl]-1H-quinoline-4-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-N-[phenyl(2-pyridyl)methyl]-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17N3O2/c26-20-14-17(16-10-4-5-11-18(16)24-20)22(27)25-21(15-8-2-1-3-9-15)19-12-6-7-13-23-19/h1-14,21H,(H,24,26)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LYSGEYORFFOIJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
355.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=N2)NC(=O)C3=CC(=O)NC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=N2)NC(=O)C3=CC(=O)NC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
10  16  8
12  19  8
13  18  8
14  20  8
15  21  8
16  22  8
17  25  8
19  23  8
20  24  8
21  24  8
22  23  8
25  27  8
26  27  8
6  3  3
4  12  8
4  18  8
5  26  8
5  9  8
7  14  8
7  15  8
8  10  8
8  13  8
9  17  8

$$$$