70481489
  -OEChem-04232407482D

 50 52  0     0  0  0  0  0  0999 V2000
    4.6660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5162    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1503    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 50  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 24  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 25  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  2  0  0  0  0
 17 33  1  0  0  0  0
 19 26  1  0  0  0  0
 19 34  1  0  0  0  0
 20 27  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  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
M  END
> <PUBCHEM_COMPOUND_CID>
70481489

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAzBmAQywIPAAgCIAiVSUACCAAAhIgAIiAEIbMgIJirI0ZGEcAhm1gHI2QeQwCAOAACAAAACAAAAAQAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(diethylamino)phenyl]-4-hydroxy-2-keto-1-methyl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O3/c1-4-24(5-2)15-12-10-14(11-13-15)22-20(26)18-19(25)16-8-6-7-9-17(16)23(3)21(18)27/h6-13,25H,4-5H2,1-3H3,(H,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CZJIQJZTLXNAAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
365.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.17394160

> <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  13  8
10  14  8
15  21  8
15  22  8
16  21  8
17  22  8
19  26  8
20  27  8
26  27  8
5  14  8
5  7  8
7  19  8
7  8  8
8  13  8
8  20  8
9  16  8
9  17  8

$$$$