54684062
  -OEChem-04252409332D

 36 38  0     0  0  0  0  0  0999 V2000
    4.6660    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAyBmAAywILAAgCIAiVSUACCAAAhIgAIiAEAbMgIJirI0ZGEcAhm1AHI2QeQwCAOAAAAQAACAAAAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-N-(m-tolyl)-2-oxo-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-N-(3-methylphenyl)-2-oxo-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-<I>N</I>-(3-methylphenyl)-2-oxo-1<I>H</I>-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-N-(3-methylphenyl)-2-oxo-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-methylphenyl)-4-oxidanyl-2-oxidanylidene-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2-keto-N-(m-tolyl)-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N2O3/c1-10-5-4-6-11(9-10)18-16(21)14-15(20)12-7-2-3-8-13(12)19-17(14)22/h2-9H,1H3,(H,18,21)(H2,19,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
LLUZBXPRDICPGL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
294.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
294.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)NC(=O)C2=C(C3=CC=CC=C3NC2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)NC(=O)C2=C(C3=CC=CC=C3NC2=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.10044231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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
13  16  8
14  17  8
14  19  8
15  16  8
17  18  8
18  20  8
19  21  8
20  21  8
4  10  8
4  7  8
6  11  8
6  7  8
6  9  8
7  13  8
8  10  8
8  9  8

$$$$