55630498
  -OEChem-05142407372D

 52 54  0     0  0  0  0  0  0999 V2000
    4.1701   -3.4081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239    4.4397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -3.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -2.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -1.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239    4.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    4.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239    0.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239    5.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -5.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -5.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -2.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -2.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   -1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669   -1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    2.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    2.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -3.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -3.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -5.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -4.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -4.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -5.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -6.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -6.2115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -5.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -6.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -3.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566   -1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    0.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5269    3.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    3.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5269    1.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    1.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2999    5.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5269    6.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799    6.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679    6.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    6.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    5.4028    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 17  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10 42  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  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
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55630498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
773

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQQQAAACAzB0AQyxYLABEKIAKVSUHLCCBAlIgAIiBnObMgOJjLEtb+HOSjk1BHY6YeYFwIAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(dimethylsulfamoyl)phenyl]-5-(1-piperidylsulfonyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(dimethylsulfamoyl)phenyl]-5-(1-piperidinylsulfonyl)-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(dimethylsulfamoyl)phenyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(dimethylsulfamoyl)phenyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(dimethylsulfamoyl)phenyl]-5-piperidin-1-ylsulfonyl-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(dimethylsulfamoyl)phenyl]-5-piperidinosulfonyl-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O6S2/c1-20(2)28(23,24)15-8-6-14(7-9-15)19-18(22)16-10-11-17(27-16)29(25,26)21-12-4-3-5-13-21/h6-11H,3-5,12-13H2,1-2H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
LEJPCQJVIFAWNM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
441.10282781

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)S(=O)(=O)N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)S(=O)(=O)N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.10282781

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
17  18  8
18  20  8
19  20  8
22  24  8
22  25  8
23  26  8
23  27  8
24  26  8
25  27  8
5  17  8
5  19  8

$$$$