645283
  -OEChem-05082421532D

 44 45  0     0  0  0  0  0  0999 V2000
    6.3301    1.9806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491    3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7055    3.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    3.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949    5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.0564    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 13  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645283

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHAQQQAAACADBUAQyAYJAAAKAACBCAHBCABAgAAAIiJgIAIgIICKAkRCEIAAgkACIiAcAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butyl-3-pyrrolidin-1-ylsulfonyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-butyl-3-(1-pyrrolidinylsulfonyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butyl-3-pyrrolidin-1-ylsulfonyl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-butyl-3-pyrrolidinosulfonyl-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22N2O4S2/c1-2-3-9-15-21(17,18)13-7-6-8-14(12-13)22(19,20)16-10-4-5-11-16/h6-8,12,15H,2-5,9-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PQCKEXVRJLHDRR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
346.10209953

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
346.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNS(=O)(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNS(=O)(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCCC2

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.10209953

> <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>
13  14  8
13  16  8
14  15  8
15  17  8
16  19  8
17  19  8

$$$$