52666691
  -OEChem-04262420052D

 45 48  0     0  0  0  0  0  0999 V2000
    3.8000    3.5600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.1301    3.0600    0.0000 O   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
    5.5321    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0600    0.0000 N   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   -0.9400    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    1.5600    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
    5.5321   -1.4400    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
    6.3981    2.0600    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
    5.5321   -2.4400    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
    4.6660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0600    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
    5.5321    3.5600    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
    8.9962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.5600    0.0000 C   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
    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
    6.0690    0.2500    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
    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
    4.1291    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.3700    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
    5.5321    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  2  0  0  0  0
  4 25  2  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  7 40  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  2  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  2  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 30 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52666691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
713

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sQAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHwAQAAAADAjBngw8wJLIEACoAzV3VACCgCA3AiAI2CG4dNgIYPLAlbGUIQhglADIyYcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-2-oxo-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-fluoro-2-[[oxo(2-pyridinyl)methyl]amino]phenyl]-2-oxo-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-2-oxo-1<I>H</I>-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-2-oxo-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-fluoranyl-2-(pyridin-2-ylcarbonylamino)phenyl]-2-oxidanylidene-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(5-fluoro-2-picolinamido-phenyl)-2-keto-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H15FN4O3/c23-13-8-9-17(26-22(30)18-7-3-4-10-24-18)19(11-13)27-21(29)15-12-20(28)25-16-6-2-1-5-14(15)16/h1-12H,(H,25,28)(H,26,30)(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
KJSZFBCBYJWTQM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
402.11281852

> <PUBCHEM_MOLECULAR_FORMULA>
C22H15FN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
402.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC3=C(C=CC(=C3)F)NC(=O)C4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC3=C(C=CC(=C3)F)NC(=O)C4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.11281852

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  14  8
11  17  8
12  16  8
12  21  8
14  18  8
15  19  8
16  22  8
17  20  8
19  20  8
21  23  8
22  24  8
23  24  8
26  27  8
27  28  8
28  30  8
29  30  8
5  11  8
5  18  8
8  26  8
8  29  8
9  10  8
9  11  8
9  15  8

$$$$