18090577
  -OEChem-04262421352D

 49 51  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
    5.4641    1.6830    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
    8.0622    2.1830    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
    4.5981   -2.8170    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
    5.4641    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
    5.4641   -2.3170    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
    2.0000   -3.3170    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
    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
   10.6603    0.6830    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
    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
   11.5263    2.1830    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
    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
    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
    9.7942    2.8030    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
    8.3913    0.3730    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
   11.1972    0.3730    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
    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
   11.8363    1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    2.7200    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 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  2  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 23  2  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 28  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18090577

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgQQAAAADAyh2AKyx4LABAqIAiVSUHDCCAAlKhAIiBkGbMgMJjbktZuGOWzm9BHI6YeYyGCOAAACACAIAAAAAAQAQBAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-methylsulfonylphenyl)-2-(m-tolylmethoxy)benzamide

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21NO4S/c1-16-7-5-8-17(13-16)15-27-21-12-4-3-11-20(21)22(24)23-18-9-6-10-19(14-18)28(2,25)26/h3-14H,15H2,1-2H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
OEJKXZFIXLJTDM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
395.11912932

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)COC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)COC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.11912932

> <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>
10  13  8
10  22  8
11  17  8
11  21  8
13  23  8
14  18  8
15  18  8
17  19  8
19  24  8
21  25  8
22  26  8
23  27  8
24  25  8
26  27  8
7  14  8
7  9  8
8  15  8
8  9  8

$$$$