54686489
  -OEChem-05042414192D

 38 40  0     0  0  0  0  0  0999 V2000
    4.6660    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54686489

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADAzBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAkZGEcAhmxgHI2QeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO2/c1-2-19-16-11-7-6-10-14(16)17(20)15(18(19)21)12-13-8-4-3-5-9-13/h3-11,20H,2,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZEQHGHSCUUMRBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
279.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
279.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
12  17  8
12  18  8
13  16  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
3  5  8
3  7  8
4  7  8
4  8  8
5  11  8
5  6  8
6  13  8
6  8  8

$$$$