54708975
  -OEChem-05191302372D

 43 46  0     0  0  0  0  0  0999 V2000
    5.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195   -0.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -0.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392   -0.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    0.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    1.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    1.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177    2.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    2.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 35  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54708975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAACAAADAyBmAAwwIMAAgCIAiVSUACCAAAhIgAIiAEAZMgIJDLAlZGEcAhkhADI2QeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1,3-diphenyl-5,6,7,8-tetrahydroquinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1,3-diphenyl-5,6,7,8-tetrahydroquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1,3-diphenyl-5,6,7,8-tetrahydroquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-1,3-diphenyl-5,6,7,8-tetrahydroquinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-1,3-diphenyl-5,6,7,8-tetrahydroquinolin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19NO2/c23-20-17-13-7-8-14-18(17)22(16-11-5-2-6-12-16)21(24)19(20)15-9-3-1-4-10-15/h1-6,9-12,23H,7-8,13-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
NQTBPAHDTQHICD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
317.141579

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
317.38106

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=C(C(=O)N2C3=CC=CC=C3)C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=C(C(=O)N2C3=CC=CC=C3)C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.141579

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  12  8
13  15  8
13  16  8
14  17  8
14  18  8
15  19  8
16  20  8
17  22  8
18  23  8
19  21  8
20  21  8
22  24  8
23  24  8
3  12  8
3  4  8
4  7  8
7  10  8

$$$$