37290874
  -OEChem-04192411412D

 50 52  0     0  0  0  0  0  0999 V2000
    7.1962    4.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.5600    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  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37290874

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgQQAAAADAyh2AKyx4LABAqIAiVSUHLCCAAlKhAIiBlGbMgOJjbktZ+HOWzm9BHY6YeYyCCOAAAAACAIAAAAAAAAQBAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(3-methylsulfonylanilino)-2-oxo-ethoxy]-N-phenyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(3-methylsulfonylanilino)-2-oxoethoxy]-N-phenylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(3-methylsulfonylanilino)-2-oxoethoxy]-<I>N</I>-phenylbenzamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(3-methylsulfonylanilino)-2-oxoethoxy]-N-phenylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(3-methylsulfonylphenyl)amino]-2-oxidanylidene-ethoxy]-N-phenyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-keto-2-(3-mesylanilino)ethoxy]-N-phenyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O5S/c1-30(27,28)18-11-7-10-17(14-18)23-21(25)15-29-20-13-6-5-12-19(20)22(26)24-16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H,23,25)(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BIHKFOZIJYFNFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
424.10929292

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC=CC(=C1)NC(=O)COC2=CC=CC=C2C(=O)NC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC=CC(=C1)NC(=O)COC2=CC=CC=C2C(=O)NC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.10929292

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  11  8
10  13  8
12  14  8
13  14  8
15  17  8
15  21  8
17  22  8
21  24  8
22  25  8
23  26  8
23  27  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
9  11  8
9  12  8

$$$$