54687618
  -OEChem-04242421592D

 39 41  0     0  0  0  0  0  0999 V2000
    6.3301    1.8450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 37  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687618

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgIACAAADA6BmAAywIMAAgCIAiVSUACCAAAhIgAIiAEAZcgIJDLAkZGEMAhghADI2QcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-3-ethyl-4-hydroxy-1,6-diphenylpyridin-2-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16ClNO2/c1-2-15-18(22)16(20)17(13-9-5-3-6-10-13)21(19(15)23)14-11-7-4-8-12-14/h3-12,22H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VGVUZJKUKXOZAE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
325.0869564

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
325.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C(=C(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C(=C(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)Cl)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.0869564

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  14  8
11  15  8
12  16  8
12  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  22  8
20  23  8
21  23  8
4  5  8
4  7  8
5  10  8
6  7  8
6  8  8
8  10  8

$$$$