54716040
  -OEChem-05122418402D

 43 46  0     0  0  0  0  0  0999 V2000
    5.3147   -4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.4945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 30  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 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 32  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 18 34  1  0  0  0  0
 19 24  1  0  0  0  0
 19 35  1  0  0  0  0
 20 25  2  0  0  0  0
 20 36  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 27  2  0  0  0  0
 22 39  1  0  0  0  0
 23 27  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54716040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABEAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAAAB0AAAHgYACAAADA6F2CCwwYMAAgiMAiVSUACDAIAhLxBIiBkAZsgIJDLhk5GEMAhghADo2QcYiICOAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-1-(4-chlorophenyl)-4-hydroxy-6-thiophen-2-ylpyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-1-(4-chlorophenyl)-4-hydroxy-6-thiophen-2-ylpyridin-2-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16ClNO2S/c23-16-8-10-17(11-9-16)24-19(21-7-4-12-27-21)14-20(25)18(22(24)26)13-15-5-2-1-3-6-15/h1-12,14,25H,13H2

> <PUBCHEM_IUPAC_INCHIKEY>
GZDIPLOJHBWSON-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
393.0590276

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16ClNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.9

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

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

> <PUBCHEM_CACTVS_TPSA>
68.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.0590276

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  11  8
12  15  8
12  16  8
13  17  8
13  18  8
14  19  8
15  20  8
16  21  8
17  22  8
18  23  8
19  24  8
2  14  8
2  26  8
20  25  8
21  25  8
22  27  8
23  27  8
24  26  8
5  7  8
5  9  8
6  10  8
6  9  8
7  11  8

$$$$