25541630
  -OEChem-04232405002D

 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
    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
    4.5981   -2.8170    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
    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
    5.4641    0.6830    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
    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
    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
    8.0622    2.1830    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
    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
    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
    8.4607    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
    8.6182    1.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    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 15  1  0  0  0  0
  2 21  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 18  2  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  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  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
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25541630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAyh2AKyx4LABAqIAiVSUHDCCAAlKhAIiBkGbMgMJjbktZuGOWzm9BHI6YeYyCCOAAAAACAIAAAAAAAAQBAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethoxy-N-(3-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethoxy-N-(3-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethoxy-<I>N</I>-(3-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME>
2-ethoxy-N-(3-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethoxy-N-(3-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethoxy-N-(3-mesylphenyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17NO4S/c1-3-21-15-10-5-4-9-14(15)16(18)17-12-7-6-8-13(11-12)22(2,19)20/h4-11H,3H2,1-2H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
WGZXBFMKXVQIHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
319.08782920

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

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

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

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.08782920

> <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  13  8
11  15  8
11  17  8
12  13  8
15  18  8
17  19  8
18  20  8
19  20  8
7  10  8
7  9  8
8  12  8
8  9  8

$$$$