34187899
  -OEChem-05042417592D

 39 40  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
    6.3301   -0.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    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
    2.8660    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
    4.5981   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6830    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   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6830    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
    4.5981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1830    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
    2.8660    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6830    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
    7.1962    1.6830    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
    5.1350    0.4930    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
    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
    2.3291    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    2.2200    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 16  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  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 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34187899

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQQAAAADAyh2Aqyx4LABAqIAiVSUHDCCAAlKhAIiBkGbMgMJjbktZuGOWzm9BHI6YeYyCCOAAAAACAIAAAAAAAAQBAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethoxy-N-(2-fluoro-5-methylsulfonyl-phenyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethoxy-N-(2-fluoro-5-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethoxy-<I>N</I>-(2-fluoro-5-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME>
2-ethoxy-N-(2-fluoro-5-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethoxy-N-(2-fluoranyl-5-methylsulfonyl-phenyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethoxy-N-(2-fluoro-5-mesyl-phenyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16FNO4S/c1-3-22-15-7-5-4-6-12(15)16(19)18-14-10-11(23(2,20)21)8-9-13(14)17/h4-10H,3H2,1-2H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
GESPRACQJMOFMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
337.07840733

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16FNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
337.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1C(=O)NC2=C(C=CC(=C2)S(=O)(=O)C)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1C(=O)NC2=C(C=CC(=C2)S(=O)(=O)C)F

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.07840733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
12  17  8
12  18  8
13  14  8
17  19  8
18  20  8
19  21  8
20  21  8
8  10  8
8  11  8
9  10  8
9  13  8

$$$$