54676415
  -OEChem-04192416452D

 49 51  0     0  0  0  0  0  0999 V2000
    4.6660    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  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
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676415

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAzBmAYyxoPABgCIAiVSUACCCAAhIgAIiIEObMgMJirM8ZuEcChmxhHI+QeQwCAOAAAAAAAKAAAAAAAAABQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O4/c1-3-12-23-16-10-6-5-9-15(16)19(24)18(21(23)26)20(25)22-13-14-8-4-7-11-17(14)27-2/h4-11,24H,3,12-13H2,1-2H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DZZGMQOARQMGIH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
366.15795719

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=CC=C3OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=CC=C3OC)O

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.15795719

> <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  11  8
11  13  8
14  18  8
15  19  8
18  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
5  10  8
5  7  8
7  14  8
7  9  8
9  13  8
9  15  8

$$$$