40145099
  -OEChem-05062422272D

 43 46  0     0  0  0  0  0  0999 V2000
    5.4641   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -2.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -3.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -1.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -4.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -2.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -4.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0000    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  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 23  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  3  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40145099

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
701

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgAQAAAADAjBngQ8wJLIEADoEzV3VAiCgCAxAiAI2CE4ZNgIIPLAlZGEIAhglADIyYcciICOAAAAQAACAAAAAACAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-oxo-N-[3-[2-(2-pyridinyl)ethynyl]phenyl]-1H-quinoline-4-carboxamide

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15N3O2/c27-22-15-20(19-9-1-2-10-21(19)26-22)23(28)25-18-8-5-6-16(14-18)11-12-17-7-3-4-13-24-17/h1-10,13-15H,(H,25,28)(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZZRBVZSXFCURBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
365.116426730

> <PUBCHEM_MOLECULAR_FORMULA>
C23H15N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC3=CC=CC(=C3)C#CC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC3=CC=CC(=C3)C#CC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.116426730

> <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  13  8
11  15  8
14  15  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
23  25  8
25  26  8
26  27  8
27  28  8
3  13  8
3  8  8
5  23  8
5  28  8
6  7  8
6  8  8
6  9  8
7  10  8
8  11  8
9  14  8

$$$$