54677435
  -OEChem-05062419182D

 49 51  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
    9.8622    2.5000    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
    2.0000    2.0208    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
    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
    8.9962    4.0000    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
    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
    4.1291    3.8100    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
    8.9962    1.3800    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
   10.3991    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 45  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 46  1  0  0  0  0
  6 24  2  0  0  0  0
  6 26  1  0  0  0  0
  7 25  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgAQCAAADAzBmgQ/8JPIEgCoAjd3dACCgC0xMiAJyAEYfMiIZmrI2ZGUcAhu1wPI2SeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hexyl-4-hydroxy-2-oxo-N-pyrazin-2-yl-quinoline-3-carboxamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-hexyl-4-hydroxy-2-oxo-<I>N</I>-pyrazin-2-ylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-hexyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-hexyl-4-oxidanyl-2-oxidanylidene-N-pyrazin-2-yl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hexyl-4-hydroxy-2-keto-N-pyrazin-2-yl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O3/c1-2-3-4-7-12-24-15-9-6-5-8-14(15)18(25)17(20(24)27)19(26)23-16-13-21-10-11-22-16/h5-6,8-11,13,25H,2-4,7,12H2,1H3,(H,22,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IYRLNGUTGFBCPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
366.16919058

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=CN=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=CN=C3)O

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.16919058

> <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>
12  13  8
12  18  8
13  17  8
13  19  8
14  16  8
16  17  8
18  21  8
19  22  8
21  22  8
24  25  8
26  27  8
4  12  8
4  14  8
6  24  8
6  26  8
7  25  8
7  27  8

$$$$