5357
  -OEChem-05032421042D

 50 51  0     1  0  0  0  0  0999 V2000
    6.3301   -3.0709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -3.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -2.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.9236    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9291    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2437    1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    3.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    2.2668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    0.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453    1.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277    1.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4144    2.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    3.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    3.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    3.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    3.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    4.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    5.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    4.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -4.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -4.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1078    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 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5357

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQAAAADCzF2AayB4PABAqIAiFSEHDCCAAkKBAIiJkODMgMZjaktRuUMWhm9hGoqYeYyCCOAIAAgAAIAAABAAEAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-ethylsulfonyl-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-esyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
UNRHXEPDKXPRTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
354.16132849

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
354.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)CC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)CC)OC

> <PUBCHEM_CACTVS_TPSA>
84.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.16132849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16  17  8
16  19  8
17  18  8
18  20  8
19  21  8
20  21  8
8  12  3

$$$$