54686105
  -OEChem-04242420152D

 47 49  0     0  0  0  0  0  0999 V2000
    4.6660    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 42  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54686105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADAzBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAkZGEcAhmxgHI2QeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-4-hydroxy-1-pentylquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-4-hydroxy-1-pentylquinolin-2-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23NO2/c1-2-3-9-14-22-19-13-8-7-12-17(19)20(23)18(21(22)24)15-16-10-5-4-6-11-16/h4-8,10-13,23H,2-3,9,14-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FZZPPNDZDASHOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
321.172878976

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
321.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.172878976

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
14  17  8
15  19  8
16  20  8
16  21  8
17  19  8
20  22  8
21  23  8
22  24  8
23  24  8
3  10  8
3  6  8
6  14  8
6  9  8
8  10  8
8  11  8
9  11  8
9  15  8

$$$$