54686104
  -OEChem-05132409222D

 50 52  0     0  0  0  0  0  0999 V2000
    4.6660    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 45  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54686104

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADAzBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAkZGEcAhmxgHI2QeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-1-hexyl-4-hydroxy-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-hexyl-4-hydroxy-3-(phenylmethyl)-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-1-hexyl-4-hydroxyquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-1-hexyl-4-hydroxyquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-hexyl-4-oxidanyl-3-(phenylmethyl)quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzyl-1-hexyl-4-hydroxy-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25NO2/c1-2-3-4-10-15-23-20-14-9-8-13-18(20)21(24)19(22(23)25)16-17-11-6-5-7-12-17/h5-9,11-14,24H,2-4,10,15-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MKKYAASYYZEKBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
335.188529040

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.188529040

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  12  8
11  16  8
15  18  8
16  20  8
17  21  8
17  22  8
18  20  8
21  23  8
22  24  8
23  25  8
24  25  8
3  10  8
3  7  8
7  11  8
7  15  8
9  10  8
9  12  8

$$$$