54707572
  -OEChem-05062408412D

 52 54  0     0  0  0  0  0  0999 V2000
    4.6660    2.5000    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    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    3.0000    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    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    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
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    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
    2.9061   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 45  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  2  0  0  0  0
  4 27  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 15 21  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  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 46  1  0  0  0  0
 24 26  2  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 27  1  0  0  0  0
 26 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>
54707572

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAzBmAYyxoPABgCIAiVSUACCCAAhIgAIiIEObMgMJirM8ZuEcChm1hHI+QeQwKAOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2-keto-N-[2-(4-methoxyphenyl)ethyl]-1-propyl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O4/c1-3-14-24-18-7-5-4-6-17(18)20(25)19(22(24)27)21(26)23-13-12-15-8-10-16(28-2)11-9-15/h4-11,25H,3,12-14H2,1-2H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
YAYMYODUTXMMTH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
380.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCCC3=CC=C(C=C3)OC)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  11  8
10  12  8
14  20  8
15  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
5  11  8
5  7  8
7  14  8
7  9  8
9  12  8
9  15  8

$$$$