26722795
  -OEChem-05142410562D

 46 48  0     0  0  0  0  0  0999 V2000
    2.8660   -2.8170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.9930    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  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  2  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26722795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQBAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwQQAAAADAyh2Aqyx4LABAqIAiVSUHDCCAAlKhAIiBkGbMgMJjbktZuGOWzm9BHI6YeYyCCOAAAAACAIAAAAAAAAQBAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-fluorophenyl)methoxy]-N-(3-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-fluorophenyl)methoxy]-N-(3-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-fluorophenyl)methoxy]-<I>N</I>-(3-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME>
2-[(4-fluorophenyl)methoxy]-N-(3-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-fluorophenyl)methoxy]-N-(3-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-fluorobenzyl)oxy-N-(3-mesylphenyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18FNO4S/c1-28(25,26)18-6-4-5-17(13-18)23-21(24)19-7-2-3-8-20(19)27-14-15-9-11-16(22)12-10-15/h2-13H,14H2,1H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
DODCJUGEQWLMMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
399.09405739

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18FNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC=CC(=C1)NC(=O)C2=CC=CC=C2OCC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC=CC(=C1)NC(=O)C2=CC=CC=C2OCC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.09405739

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  13  8
11  20  8
12  16  8
13  21  8
14  16  8
19  24  8
19  25  8
20  22  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
8  10  8
8  12  8
9  10  8
9  14  8

$$$$