54679800
  -OEChem-04162419492D

 43 46  0     0  0  0  0  0  0999 V2000
    3.4782   -1.9945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 37  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 29  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 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  2  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 26  2  0  0  0  0
 21 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAAAB0AAAHgQACAAADAyF2ACwwYMAAgiMAiVSUACDAIAhKhBIiBkAZMgIJDLgkZGEMAhghADo2QcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-4-hydroxy-1-phenyl-6-(2-thienyl)pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1-phenyl-3-(phenylmethyl)-6-thiophen-2-yl-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-4-hydroxy-1-phenyl-6-thiophen-2-ylpyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-4-hydroxy-1-phenyl-6-thiophen-2-ylpyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-1-phenyl-3-(phenylmethyl)-6-thiophen-2-yl-pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzyl-4-hydroxy-1-phenyl-6-(2-thienyl)-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17NO2S/c24-20-15-19(21-12-7-13-26-21)23(17-10-5-2-6-11-17)22(25)18(20)14-16-8-3-1-4-9-16/h1-13,15,24H,14H2

> <PUBCHEM_IUPAC_INCHIKEY>
BDKBIMABHDDMHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
359.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC2=C(C=C(N(C2=O)C3=CC=CC=C3)C4=CC=CS4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC2=C(C=C(N(C2=O)C3=CC=CC=C3)C4=CC=CS4)O

> <PUBCHEM_CACTVS_TPSA>
68.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.09799996

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1  13  8
1  25  8
11  14  8
11  15  8
12  16  8
12  17  8
13  18  8
14  19  8
15  20  8
16  21  8
17  22  8
18  23  8
19  24  8
20  24  8
21  26  8
22  26  8
23  25  8
4  6  8
4  8  8
5  8  8
5  9  8
6  10  8
9  10  8

$$$$