51198494
  -OEChem-05082421042D

 42 43  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
    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
    5.4641   -1.3170    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
    5.4641   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8170    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
    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
    6.0010   -2.6270    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
    6.6401   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.2801    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  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51198494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAyh2AKyx4LABAqIAiVSUHDCCAAlKhAIiBkGbMgMJjbktZuGOWzm9BHI6YeYyCCOEAAAACAKAAAgAAAAQBQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO4S/c1-4-22-16-8-6-5-7-14(16)17(19)18-15-11-13(23(3,20)21)10-9-12(15)2/h5-11H,4H2,1-3H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
DPINBJCTWOAMQZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
333.10347926

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

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

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

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.10347926

> <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  12  8
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
20  21  8
7  10  8
7  11  8
8  10  8
8  9  8
9  12  8

$$$$