54679808
  -OEChem-05092421322D

 45 47  0     0  0  0  0  0  0999 V2000
    7.1962    1.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.1962   -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
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -1.1160    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
    4.5981    0.2500    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
    5.4641    1.7500    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
    3.7320    2.7500    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
    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
    2.8660    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
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   -1.4260    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
    4.2690    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
    6.0010    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
    2.8660    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
    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
  2 13  1  0  0  0  0
  2 39  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679808

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgIACAAADg6BmAAywIMAAgCIAiVSUACCAAAhIgAIiAEAZcgIJDLAlZGEMAhghADI2QcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-tert-butyl-5-chloro-4-hydroxy-1,3-diphenyl-pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-tert-butyl-5-chloro-4-hydroxy-1,3-diphenyl-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-<I>tert</I>-butyl-5-chloro-4-hydroxy-1,3-diphenylpyridin-2-one

> <PUBCHEM_IUPAC_NAME>
6-tert-butyl-5-chloro-4-hydroxy-1,3-diphenylpyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-tert-butyl-5-chloranyl-4-oxidanyl-1,3-diphenyl-pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-tert-butyl-5-chloro-4-hydroxy-1,3-diphenyl-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20ClNO2/c1-21(2,3)19-17(22)18(24)16(14-10-6-4-7-11-14)20(25)23(19)15-12-8-5-9-13-15/h4-13,24H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
SXCMNKSDLJDFTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
353.1182566

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
353.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=C(C(=C(C(=O)N1C2=CC=CC=C2)C3=CC=CC=C3)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=C(C(=C(C(=O)N1C2=CC=CC=C2)C3=CC=CC=C3)O)Cl

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.1182566

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  13  8
11  12  8
12  13  8
14  16  8
14  17  8
15  18  8
15  19  8
16  20  8
17  21  8
18  23  8
19  24  8
20  22  8
21  22  8
23  25  8
24  25  8
4  11  8
4  6  8
6  10  8

$$$$