54678825
  -OEChem-05112406372D

 47 49  0     0  0  0  0  0  0999 V2000
    4.6660    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 42  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6 25  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54678825

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgAQCAAADAzBmgQ+wJPIEgCoAjV3VACCgCAxIiAI2CE4bNgIJmrI0dGEdAhm1gHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-2-oxo-1-pentyl-N-(4-pyridyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-2-oxo-1-pentyl-N-pyridin-4-yl-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-2-oxo-1-pentyl-<I>N</I>-pyridin-4-ylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-2-oxo-1-pentyl-N-pyridin-4-ylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-2-oxidanylidene-1-pentyl-N-pyridin-4-yl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-amyl-4-hydroxy-2-keto-N-(4-pyridyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O3/c1-2-3-6-13-23-16-8-5-4-7-15(16)18(24)17(20(23)26)19(25)22-14-9-11-21-12-10-14/h4-5,7-12,24H,2-3,6,13H2,1H3,(H,21,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
IHGFRIBVAUJYLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
351.15829154

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=NC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=NC=C3)O

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.15829154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
10  16  8
11  15  8
11  17  8
12  14  8
14  15  8
16  19  8
17  21  8
19  21  8
22  23  8
22  24  8
23  25  8
24  26  8
4  10  8
4  12  8
6  25  8
6  26  8

$$$$