54716017
  -OEChem-05092423482D

 35 37  0     0  0  0  0  0  0999 V2000
    4.6660    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1550    0.0000 N   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
    3.8000    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3450    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    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  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 20  1  0  0  0  0
 17 29  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
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54716017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADAyBmAAywIMAAgCIAiVSUACCAAAhIgAIiAEAbMgIJmLAkZGEcAhmxAHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-methyl-1-(o-tolyl)quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-methyl-1-(2-methylphenyl)-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-methyl-1-(2-methylphenyl)quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-methyl-1-(2-methylphenyl)quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-1-(2-methylphenyl)-4-oxidanyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-methyl-1-(o-tolyl)carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15NO2/c1-11-7-3-5-9-14(11)18-15-10-6-4-8-13(15)16(19)12(2)17(18)20/h3-10,19H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DVOZXSOEOFFJBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
265.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
265.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1N2C3=CC=CC=C3C(=C(C2=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1N2C3=CC=CC=C3C(=C(C2=O)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.110278721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  17  8
11  15  8
12  16  8
13  19  8
15  16  8
17  20  8
19  20  8
3  4  8
3  8  8
4  11  8
4  5  8
5  12  8
5  9  8
6  10  8
6  13  8
7  8  8
7  9  8

$$$$