54684102
  -OEChem-06201303292D

 38 40  0     0  0  0  0  0  0999 V2000
    5.4641   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  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>
54684102

> <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>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADAzBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAlZGEcAhmxgHI2QeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-phenyl-1-propyl-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-phenyl-1-propyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-phenyl-1-propylquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-phenyl-1-propyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-phenyl-1-propyl-carbostyril

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

> <PUBCHEM_IUPAC_INCHIKEY>
VJRTWEUTEIJBQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
279.125929

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
279.33308

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.125929

> <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>
3

> <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  4  8
3  8  8
4  11  8
4  6  8
6  13  8
6  9  8
7  8  8
7  9  8

$$$$