5467
  -OEChem-10101305032D

 46 46  0     0  0  0  0  0  0999 V2000
    6.3301   -3.3170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -4.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -3.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.3539    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 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 32  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  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 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADATB2AayB4PABAqIAiFSEHDCCAAkKBAIiJkODMgMZjaktRuUMWhm9hGIqYeYyCCOAIAAgAAIAAABAAEAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(diethylamino)ethyl]-5-mesyl-2-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
JTVPZMFULRWINT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
328.145678

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
328.42706

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC

> <PUBCHEM_CACTVS_TPSA>
84.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.145678

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  18  8
16  17  8
16  19  8
18  20  8
19  20  8

$$$$