
 CHEMBL1829801

 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.8596    2.1317   -0.2363 C   0  0  0  0  0
    0.5271    2.2274   -0.3388 C   0  0  0  0  0
    1.3010    1.0785   -0.5308 C   0  0  0  0  0
    0.6610   -0.1685   -0.6124 C   0  0  0  0  0
   -0.7321   -0.2833   -0.4865 C   0  0  0  0  0
   -1.4847    0.8869   -0.3143 C   0  0  0  0  0
   -1.4525   -1.6154   -0.5695 C   0  0  0  0  0
   -0.6767   -2.8435   -0.0704 C   0  0  0  0  0
   -0.2921   -2.6689    1.3385 N   0  0  0  0  0
    0.5944   -3.8894    2.0783 S   0  0  0  0  0
    1.3574   -4.5711    1.0573 O   0  0  0  0  0
    1.2192   -3.2960    3.2379 O   0  0  0  0  0
   -0.6793   -4.9729    2.6661 C   0  0  0  0  0
   -0.7236   -6.3007    2.2323 C   0  0  0  0  0
   -1.7249   -7.1456    2.7160 C   0  0  0  0  0
   -2.6690   -6.6580    3.6224 C   0  0  0  0  0
   -2.6220   -5.3314    4.0541 C   0  0  0  0  0
   -1.6222   -4.4827    3.5763 C   0  0  0  0  0
   -3.9023   -7.7029    4.2143 Cl  0  0  0  0  0
    2.8068    1.1716   -0.6244 C   0  0  0  0  0
    3.3411    0.7714   -2.0015 C   0  0  0  0  0
    4.8201    0.8164   -2.0578 C   0  0  0  0  0
    5.5358    1.9498   -2.0083 N   0  0  0  0  0
    6.7750    1.4370   -2.0919 N   0  0  0  0  0
    6.8512    0.1040   -2.1922 N   0  0  0  0  0
    5.5917   -0.3086   -2.1703 N   0  0  0  0  0
   -1.4554    3.0295   -0.0915 H   0  0  0  0  0
    0.9973    3.2059   -0.2671 H   0  0  0  0  0
    1.2737   -1.0547   -0.7637 H   0  0  0  0  0
   -2.5687    0.8374   -0.2317 H   0  0  0  0  0
   -1.7370   -1.7778   -1.6165 H   0  0  0  0  0
   -2.3826   -1.5476    0.0103 H   0  0  0  0  0
    0.2132   -2.9981   -0.6886 H   0  0  0  0  0
   -1.3125   -3.7305   -0.1657 H   0  0  0  0  0
    0.0344   -1.7438    1.6268 H   0  0  0  0  0
    0.0160   -6.6865    1.5342 H   0  0  0  0  0
   -1.7617   -8.1825    2.3891 H   0  0  0  0  0
   -3.3556   -4.9562    4.7628 H   0  0  0  0  0
   -1.5749   -3.4509    3.9180 H   0  0  0  0  0
    3.2425    0.5347    0.1572 H   0  0  0  0  0
    3.1286    2.1944   -0.3870 H   0  0  0  0  0
    2.9250    1.4307   -2.7733 H   0  0  0  0  0
    3.0122   -0.2439   -2.2559 H   0  0  0  0  0
    7.6070    2.0200   -2.0789 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL1829801

>  <PubChem CID>
54758053

>  <Formula>
C17H18ClN5O2S

>  <Molecular Weight>
391.874000

>  <IUPAC Name>
4-chloro-N-[2-[3-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethyl]benzenesulfonamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC(=C1)CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CCC3=NNN=N3

>  <Isomeric SMILES>
C1=CC(=CC(=C1)CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CCC3=NNN=N3

>  <InChI Std. ID>
InChI=1S/C17H18ClN5O2S/c18-15-5-7-16(8-6-15)26(24,25)19-11-10-14-3-1-2-13(12-14)4-9-17-20-22-23-21-17/h1-3,5-8,12,19H,4,9-11H2,(H,20,21,22,23)

>  <InChI Key>
OHDBZTSRWQXSOV-UHFFFAOYSA-N

