54687870
  -OEChem-05132420462D

 52 54  0     0  0  0  0  0  0999 V2000
    4.6660    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 45  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 42  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 10  1  0  0  0  0
  8 15  2  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 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  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
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 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 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  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
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAzBmAYyxoPABgCIAiVSUACCCAAhIgAIiIEObMgMJirM8ZuEcChmxhHI+QeQwCAOAAAAAAAKAAAAAAAAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-butyl-4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxo-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-butyl-4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxo-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-butyl-4-hydroxy-<I>N</I>-[(2-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-butyl-4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-butyl-N-[(2-methoxyphenyl)methyl]-4-oxidanyl-2-oxidanylidene-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-butyl-4-hydroxy-2-keto-N-o-anisyl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O4/c1-3-4-13-24-17-11-7-6-10-16(17)20(25)19(22(24)27)21(26)23-14-15-9-5-8-12-18(15)28-2/h5-12,25H,3-4,13-14H2,1-2H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
KEKZSRROIZVKJM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
380.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=CC=C3OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=CC=C3OC)O

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.17360725

> <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>
10  14  8
10  16  8
11  12  8
12  14  8
15  19  8
16  20  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
5  11  8
5  8  8
8  10  8
8  15  8

$$$$