54705814
  -OEChem-05122402502D

 49 52  0     0  0  0  0  0  0999 V2000
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0611   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 40  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
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 20 41  1  0  0  0  0
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 23 44  1  0  0  0  0
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 26 28  2  0  0  0  0
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 27 47  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54705814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
629

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAAABUAAAHgAACAAADAyBmAAywIMAAgCIAiVSUACCAAAhIgAIiAEAZMgIJDLAkZGEcAhghADI2QcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-4-hydroxy-5-methyl-1,6-diphenyl-pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-5-methyl-1,6-diphenyl-3-(phenylmethyl)-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-4-oxidanyl-1,6-diphenyl-3-(phenylmethyl)pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzyl-4-hydroxy-5-methyl-1,6-diphenyl-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21NO2/c1-18-23(20-13-7-3-8-14-20)26(21-15-9-4-10-16-21)25(28)22(24(18)27)17-19-11-5-2-6-12-19/h2-16,27H,17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HKCMLIJNXQZRHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
367.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N(C(=O)C(=C1O)CC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N(C(=O)C(=C1O)CC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  14  8
10  15  8
11  16  8
11  17  8
12  18  8
12  19  8
14  20  8
15  21  8
16  22  8
17  23  8
18  26  8
19  27  8
20  24  8
21  24  8
22  25  8
23  25  8
26  28  8
27  28  8
3  4  8
3  8  8
4  6  8
5  7  8
5  8  8
6  7  8

$$$$