54716633
  -OEChem-04262418192D

 50 53  0     0  0  0  0  0  0999 V2000
    4.6660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 40  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
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 12 32  1  0  0  0  0
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 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
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 17 22  1  0  0  0  0
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 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  3  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54716633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
755

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAACAAADAyBmAAwwIMAAgCIAqVSUACCAAAhIgAIiAEAbMgIJnrIkZGEcAhmxAHI2YeYyyAuAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-hydroxy-2-oxo-1-phenyl-3-quinolyl)-5-phenyl-pent-4-ene-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-hydroxy-2-oxo-1-phenyl-3-quinolinyl)-5-phenyl-4-pentene-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)-5-phenylpent-4-ene-1,3-dione

> <PUBCHEM_IUPAC_NAME>
1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)-5-phenylpent-4-ene-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-oxidanyl-2-oxidanylidene-1-phenyl-quinolin-3-yl)-5-phenyl-pent-4-ene-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-hydroxy-2-keto-1-phenyl-3-quinolyl)-5-phenyl-pent-4-ene-1,3-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H19NO4/c28-20(16-15-18-9-3-1-4-10-18)17-23(29)24-25(30)21-13-7-8-14-22(21)27(26(24)31)19-11-5-2-6-12-19/h1-16,30H,17H2

> <PUBCHEM_IUPAC_INCHIKEY>
AIPIGXGZRHCDOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
409.13140809

> <PUBCHEM_MOLECULAR_FORMULA>
C26H19NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
409.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=CC(=O)CC(=O)C2=C(C3=CC=CC=C3N(C2=O)C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C=CC(=O)CC(=O)C2=C(C3=CC=CC=C3N(C2=O)C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.13140809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  8
11  19  8
12  15  8
13  16  8
15  16  8
18  20  8
19  21  8
20  23  8
21  23  8
24  25  1
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
5  10  8
5  6  8
6  12  8
6  7  8
7  13  8
7  9  8
8  10  8
8  9  8

$$$$