54692916
  -OEChem-04262411352D

 53 55  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
   11.5942    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -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
    9.8622    1.5950    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
   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
    9.8622   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -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
    8.4592   -0.2150    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
   12.2142    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2142   -1.4050    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 17  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 43  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 30  1  0  0  0  0
  9 31  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 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54692916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAzBmAYyxoPABgCIAiVSUACCCAAhIgAIiIEO7MgNJirM8ZuEcCpmxhHK+Qew0DIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O5/c1-4-11-24-16-8-6-5-7-15(16)20(25)19(22(24)27)21(26)23-13-14-9-10-17(28-2)18(12-14)29-3/h5-10,12,25H,4,11,13H2,1-3H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UEFBBMRZSJITOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
396.16852187

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
396.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC(=C(C=C3)OC)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC(=C(C=C3)OC)OC)O

> <PUBCHEM_CACTVS_TPSA>
88.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.16852187

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  27  8
25  26  8
26  27  8
6  11  8
6  8  8
8  10  8
8  15  8

$$$$