
 CHEMBL2058397

 58 60  0  0  0  0  0  0  0  0999 V2000
    5.1683   -0.1733    2.4737 C   0  0  0  0  0
    3.7863    0.0420    1.8468 C   0  0  0  0  0
    3.3498   -1.1530    0.9934 C   0  0  0  0  0
    2.7573    0.2395    2.9703 C   0  0  0  0  0
    3.7778    1.2953    1.1191 O   0  0  0  0  0
    4.5506    1.4699    0.0161 C   0  0  0  0  0
    5.1246    0.5649   -0.5762 O   0  0  0  0  0
    4.6740    2.8163   -0.3314 N   0  0  0  0  0
    5.6981    3.1206   -1.3252 C   0  0  0  0  0
    5.6125    4.5403   -1.8781 C   0  0  0  0  0
    5.4961    5.5970   -0.7697 C   0  0  0  0  0
    4.2749    5.2395    0.0872 C   0  0  0  0  0
    4.3701    3.8357    0.6704 C   0  0  0  0  0
    6.8165    5.7311    0.0242 C   0  0  0  0  0
    6.7570    6.8248    1.0958 C   0  0  0  0  0
    8.0860    7.0610    1.8206 C   0  0  0  0  0
    9.0465    7.6840    0.9213 N   0  0  0  0  0
   10.1261    8.4422    1.3761 C   0  0  0  0  0
   10.2314    8.9469    2.6839 C   0  0  0  0  0
   11.2747    9.7987    3.0186 C   0  0  0  0  0
   12.1803   10.1910    2.0329 C   0  0  0  0  0
   12.1214    9.7362    0.7325 C   0  0  0  0  0
   11.0786    8.8621    0.4144 C   0  0  0  0  0
   13.3591   11.3153    2.6786 S   0  0  0  0  0
   13.1259   12.6226    2.1090 O   0  0  0  0  0
   14.6482   10.6651    2.7129 O   0  0  0  0  0
   12.7075   11.2548    4.2862 N   0  0  0  0  0
   11.4607   10.4098    4.2732 N   0  0  0  0  0
    5.4751    0.7118    3.0436 H   0  0  0  0  0
    5.9372   -0.3300    1.7104 H   0  0  0  0  0
    5.1770   -1.0390    3.1433 H   0  0  0  0  0
    4.1025   -1.4266    0.2485 H   0  0  0  0  0
    2.4270   -0.9283    0.4480 H   0  0  0  0  0
    3.1816   -2.0403    1.6142 H   0  0  0  0  0
    3.0051    1.1175    3.5782 H   0  0  0  0  0
    2.7011   -0.6334    3.6289 H   0  0  0  0  0
    1.7596    0.4242    2.5545 H   0  0  0  0  0
    5.6160    2.4070   -2.1541 H   0  0  0  0  0
    6.6746    2.9479   -0.8569 H   0  0  0  0  0
    6.4814    4.7435   -2.5146 H   0  0  0  0  0
    4.7280    4.6130   -2.5248 H   0  0  0  0  0
    5.3007    6.5654   -1.2491 H   0  0  0  0  0
    4.1221    5.9676    0.8901 H   0  0  0  0  0
    3.3779    5.2954   -0.5440 H   0  0  0  0  0
    5.1524    3.7851    1.4375 H   0  0  0  0  0
    3.4225    3.5973    1.1659 H   0  0  0  0  0
    7.6174    5.9591   -0.6890 H   0  0  0  0  0
    7.0894    4.7833    0.5013 H   0  0  0  0  0
    6.0192    6.5430    1.8553 H   0  0  0  0  0
    6.4144    7.7641    0.6444 H   0  0  0  0  0
    8.4905    6.1214    2.2133 H   0  0  0  0  0
    7.8558    7.7105    2.6704 H   0  0  0  0  0
    9.2910    7.1064    0.1207 H   0  0  0  0  0
    9.5012    8.7034    3.4453 H   0  0  0  0  0
   12.8357   10.0617   -0.0158 H   0  0  0  0  0
   10.9878    8.5204   -0.6155 H   0  0  0  0  0
   13.4200   11.0015    4.9768 H   0  0  0  0  0
   11.2864    9.8235    5.0876 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
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 28 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2058397

>  <PubChem CID>
62706355

>  <Formula>
C19H30N4O4S

>  <Molecular Weight>
410.533000

>  <IUPAC Name>
tert-butyl 4-[3-[(1,1-dioxo-2,3-dihydro-1$l^{6},2,3-benzothiadiazol-5-yl)amino]propyl]piperidine-1-carboxylate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CCCNC2=CC3=C(C=C2)S(=O)(=O)NN3

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CCCNC2=CC3=C(C=C2)S(=O)(=O)NN3

>  <InChI Std. ID>
InChI=1S/C19H30N4O4S/c1-19(2,3)27-18(24)23-11-8-14(9-12-23)5-4-10-20-15-6-7-17-16(13-15)21-22-28(17,25)26/h6-7,13-14,20-22H,4-5,8-12H2,1-3H3

>  <InChI Key>
DFHPAPBEFMIDKH-UHFFFAOYSA-N

