54704746
  -OEChem-04242402252D

 38 40  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
    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
    8.1301    1.7500    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
    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
    4.6660    0.7500    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
    2.9061   -1.2847    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
    4.6660   -2.2500    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
    2.0000   -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
    8.1301    0.7500    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
    9.8622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.7500    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
    8.9962    2.2500    0.0000 C   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
    2.9132    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.2500    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
    7.2641   -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
   10.3991    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54704746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgAQCAAADAzBmgQ/8JPIEgCoAjd3dACCgCkxIiAJ2CE4bNiIJurI2ZGEcAhuxwPI2SeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1-methyl-N-(3-methyl-2-pyridyl)-2-oxo-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1-methyl-N-(3-methyl-2-pyridinyl)-2-oxo-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-methyl-<I>N</I>-(3-methylpyridin-2-yl)-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-methyl-N-(3-methylpyridin-2-yl)-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-N-(3-methylpyridin-2-yl)-4-oxidanyl-2-oxidanylidene-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2-keto-1-methyl-N-(3-methyl-2-pyridyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N3O3/c1-10-6-5-9-18-15(10)19-16(22)13-14(21)11-7-3-4-8-12(11)20(2)17(13)23/h3-9,21H,1-2H3,(H,18,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
QLKHYEJOCWLKBY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
309.11134135

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
309.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=CC=C1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=CC=C1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.11134135

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  16  8
13  17  8
16  17  8
18  19  8
19  20  8
20  22  8
22  23  8
4  11  8
4  7  8
6  18  8
6  23  8
7  12  8
7  8  8
8  10  8
8  13  8
9  10  8
9  11  8

$$$$