54705698
  -OEChem-05122419062D

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    7.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    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
    6.3301   -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
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    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
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    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
    7.4082    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 39  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
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  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
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 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
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 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54705698

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgAACAAADAyBmAAywIMAAgCIAiVSUACCAAAhIgAIiAEAZMgIJDLAkZGEMAhghADI2QcYiAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-butyl-4-hydroxy-1,6-diphenyl-pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-butyl-4-hydroxy-1,6-diphenyl-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-butyl-4-hydroxy-1,6-diphenylpyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-butyl-4-hydroxy-1,6-diphenylpyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-butyl-4-oxidanyl-1,6-diphenyl-pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-butyl-4-hydroxy-1,6-diphenyl-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21NO2/c1-2-3-14-18-20(23)15-19(16-10-6-4-7-11-16)22(21(18)24)17-12-8-5-9-13-17/h4-13,15,23H,2-3,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OXLFLCKEJWGIIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
319.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.157228913

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
13  17  8
13  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  23  8
21  24  8
22  24  8
3  7  8
3  8  8
5  8  8
5  9  8
7  11  8
9  11  8

$$$$