5090
  -OEChem-04242409012D

 36 38  0     0  0  0  0  0  0999 V2000
    3.0000   -2.6739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    3.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680    0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032    2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543    1.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    2.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    1.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    2.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -3.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -3.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480   -0.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150    2.3798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2518    0.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  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
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5090

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OABAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAGgQAAAAADACg2AKyCYAABAqIAiDSCHBCAAAgCBAIiBkAAMgIJDKgNRCCMAAkwAEIqQeIyKCOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-methylsulfonylphenyl)-4-phenyl-2<I>H</I>-furan-5-one

> <PUBCHEM_IUPAC_NAME>
3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-mesylphenyl)-4-phenyl-2H-furan-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RZJQGNCSTQAWON-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
314.06128010

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
68.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.06128010

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
11  17  8
11  18  8
12  15  8
13  16  8
17  20  8
18  21  8
20  22  8
21  22  8
7  12  8
7  13  8

$$$$
