54688734
  -OEChem-05042421082D

 38 40  0     0  0  0  0  0  0999 V2000
    5.4641    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 36  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  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 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54688734

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABwAAAHgAACAAADAzBmgQ+wJMIEgCoAjV3VACCgCAxIiAI2CE4ZNgIJPLA0ZGEMAhghADI2QcQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethyl-4-hydroxy-1-phenyl-6-(3-pyridyl)pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-ethyl-4-hydroxy-1-phenyl-6-(3-pyridinyl)-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethyl-4-hydroxy-1-phenyl-6-pyridin-3-ylpyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-ethyl-4-hydroxy-1-phenyl-6-pyridin-3-ylpyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethyl-4-oxidanyl-1-phenyl-6-pyridin-3-yl-pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethyl-4-hydroxy-1-phenyl-6-(3-pyridyl)-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O2/c1-2-15-17(21)11-16(13-7-6-10-19-12-13)20(18(15)22)14-8-4-3-5-9-14/h3-12,21H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZICCATFUQUTYCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
292.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
292.3

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

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

> <PUBCHEM_CACTVS_TPSA>
53.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  14  8
10  15  8
12  16  8
12  17  8
14  18  8
15  19  8
16  21  8
18  20  8
19  20  8
21  22  8
3  5  8
3  7  8
4  17  8
4  22  8
5  11  8
6  7  8
6  9  8
9  11  8

$$$$