54694329
  -OEChem-05112411482D

 41 43  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
    4.6660   -1.2500    0.0000 N   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
    5.5321    0.2500    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
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    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
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2500    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
    2.9061    0.7847    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
    5.5321    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7500    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
    2.0000    0.2708    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
    8.9962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.4400    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
    2.9132   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -0.7500    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    0.5829    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
    9.3062    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    2.7869    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
  1 10  1  0  0  0  0
  1 41  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  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 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54694329

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADAyBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAlZGEcAhmxgHI2QeYyOCOwAACAAASAACAAAQAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1-methyl-3-(2,4,6-trimethylphenyl)quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1-methyl-3-(2,4,6-trimethylphenyl)-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-methyl-3-(2,4,6-trimethylphenyl)quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-methyl-3-(2,4,6-trimethylphenyl)quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-oxidanyl-3-(2,4,6-trimethylphenyl)quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-mesityl-1-methyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19NO2/c1-11-9-12(2)16(13(3)10-11)17-18(21)14-7-5-6-8-15(14)20(4)19(17)22/h5-10,21H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
LEIAVWWANCNTJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
293.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
293.4

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.141578849

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
15  20  8
16  21  8
20  21  8
3  11  8
3  7  8
4  8  8
4  9  8
5  10  8
5  11  8
6  10  8
6  15  8
6  7  8
7  16  8
8  13  8
9  14  8

$$$$