54679655
  -OEChem-05042415332D

 53 55  0     0  0  0  0  0  0999 V2000
    4.6660    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 47  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  5 46  1  0  0  0  0
  6 23  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgAQCAAADAzBmgQ/8JPIEgCoAjd3dACCgCkxIiAJ2CE4bNiIJurI2ZGEcAhuxwPI2SeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-hexyl-4-hydroxy-N-(3-methyl-2-pyridinyl)-2-oxo-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-hexyl-4-hydroxy-<I>N</I>-(3-methylpyridin-2-yl)-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-hexyl-4-hydroxy-N-(3-methylpyridin-2-yl)-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-hexyl-N-(3-methylpyridin-2-yl)-4-oxidanyl-2-oxidanylidene-quinoline-3-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O3/c1-3-4-5-8-14-25-17-12-7-6-11-16(17)19(26)18(22(25)28)21(27)24-20-15(2)10-9-13-23-20/h6-7,9-13,26H,3-5,8,14H2,1-2H3,(H,23,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZICGDFYUEAERLF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
379.18959167

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
379.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(C=CC=N3)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(C=CC=N3)C)O

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.18959167

> <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>
11  12  8
11  17  8
12  16  8
12  18  8
13  15  8
15  16  8
17  20  8
18  22  8
20  22  8
23  24  8
24  25  8
25  27  8
27  28  8
4  11  8
4  13  8
6  23  8
6  28  8

$$$$