54706880
  -OEChem-04262402012D

 56 58  0     0  0  0  0  0  0999 V2000
    4.6660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 49  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 22  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 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
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54706880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAzBmAYyxoPABgCIAiVSUACCCAAhIgAIiIEO7MgNJirM8ZuEcCpm1hHK+QeQ0LIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O5/c1-4-13-25-17-8-6-5-7-16(17)21(26)20(23(25)28)22(27)24-12-11-15-9-10-18(29-2)19(14-15)30-3/h5-10,14,26H,4,11-13H2,1-3H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
GZISUYVUSFFBIE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
410.18417193

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCCC3=CC(=C(C=C3)OC)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCCC3=CC(=C(C=C3)OC)OC)O

> <PUBCHEM_CACTVS_TPSA>
88.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.18417193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  13  8
10  18  8
11  12  8
11  13  8
15  22  8
18  23  8
21  24  8
21  25  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
6  12  8
6  8  8
8  10  8
8  15  8

$$$$