54684061
  -OEChem-04242409422D

 51 53  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
    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
    6.3981    2.2500    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
    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
    8.9962    1.7500    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
    9.8622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7500    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    3.2500    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
    7.2641    1.1300    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
    7.5932    3.5600    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
    8.3762    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    0.7500    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    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 44  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684061

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAzBmAQywIPAAgCIAiVSUACCAAAhIgAIiAEIbMgIJirI0ZGEcAhm1gHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-N-(2-methylphenyl)-2-oxo-1-pentyl-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-<I>N</I>-(2-methylphenyl)-2-oxo-1-pentylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-N-(2-methylphenyl)-2-oxo-1-pentylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-methylphenyl)-4-oxidanyl-2-oxidanylidene-1-pentyl-quinoline-3-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O3/c1-3-4-9-14-24-18-13-8-6-11-16(18)20(25)19(22(24)27)21(26)23-17-12-7-5-10-15(17)2/h5-8,10-13,25H,3-4,9,14H2,1-2H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
NCLRHYSQFMBIAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
364.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3C)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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
10  16  8
11  13  8
13  14  8
15  19  8
16  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  26  8
24  27  8
26  27  8
4  11  8
4  9  8
9  10  8
9  15  8

$$$$