70178135
  -OEChem-04162401502D

 49 51  0     0  0  0  0  0  0999 V2000
    4.6660    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2500    0.0000 N   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
    3.8000   -1.2500    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
    3.8000    1.7500    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
    2.9340   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7500    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
    2.9061    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 46  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  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 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70178135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADAzBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIZjLAlZGUcAhmxgHI2QeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(diethylamino)ethyl]-4-hydroxy-3-phenyl-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(diethylamino)ethyl]-4-hydroxy-3-phenyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(diethylamino)ethyl]-4-hydroxy-3-phenylquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
1-[2-(diethylamino)ethyl]-4-hydroxy-3-phenylquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(diethylamino)ethyl]-4-oxidanyl-3-phenyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(diethylamino)ethyl]-4-hydroxy-3-phenyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O2/c1-3-22(4-2)14-15-23-18-13-9-8-12-17(18)20(24)19(21(23)25)16-10-6-5-7-11-16/h5-13,24H,3-4,14-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ADHQDCOUORDEPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
336.183778013

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

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

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

> <PUBCHEM_CACTVS_TPSA>
43.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.183778013

> <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>
12  13  8
14  19  8
15  21  8
15  22  8
16  20  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
3  7  8
3  9  8
7  14  8
7  8  8
8  13  8
8  16  8
9  12  8

$$$$