54685656
  -OEChem-05032419472D

 32 33  0     0  0  0  0  0  0999 V2000
    4.6660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54685656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAzBmAQywIPAAgCIAiVSUACCAAAhIgAIiIEIbMgIJirI0ZGEcAhm1gHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-4-hydroxy-1-methyl-2-oxo-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-4-hydroxy-1-methyl-2-oxo-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-ethyl-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-1-methyl-4-oxidanyl-2-oxidanylidene-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-ethyl-4-hydroxy-2-keto-1-methyl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O3/c1-3-14-12(17)10-11(16)8-6-4-5-7-9(8)15(2)13(10)18/h4-7,16H,3H2,1-2H3,(H,14,17)

> <PUBCHEM_IUPAC_INCHIKEY>
VZSHDWRFZGUDPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
246.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
246.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.10044231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
11  15  8
12  16  8
15  16  8
4  10  8
4  6  8
6  11  8
6  7  8
7  12  8
7  9  8
8  10  8
8  9  8

$$$$