54679803
  -OEChem-05092410022D

 40 43  0     0  0  0  0  0  0999 V2000
    5.3147   -3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.7445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -1.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  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
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  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 28  1  0  0  0  0
 15 20  2  0  0  0  0
 15 29  1  0  0  0  0
 16 23  1  0  0  0  0
 16 30  1  0  0  0  0
 17 24  2  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 25  2  0  0  0  0
 21 35  1  0  0  0  0
 23 26  2  0  0  0  0
 23 36  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABEAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAAAB0AAAHgYACAAADA6F2CCwwYMAAgiMAiVSUACDAIAhLxBIiBkAZsgIJDLhl5GEMAhghADo2QcYiICOAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H14ClNO2S/c22-15-8-10-16(11-9-15)23-17(19-7-4-12-26-19)13-18(24)20(21(23)25)14-5-2-1-3-6-14/h1-13,24H

> <PUBCHEM_IUPAC_INCHIKEY>
PFNIITZIBTWEOZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
379.0433776

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14ClNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.9

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

> <PUBCHEM_CACTVS_TPSA>
68.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.0433776

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$