
 CHEMBL323004

 40 42  0  0  0  0  0  0  0  0999 V2000
    6.7193   -3.4152   -0.0735 C   0  0  0  0  0
    6.8153   -2.1118    0.6915 C   0  0  0  0  0
    6.2580   -0.7228   -0.2872 S   0  0  0  0  0
    7.1876   -0.5160   -1.3761 O   0  0  0  0  0
    4.8324   -0.8468   -0.5046 O   0  0  0  0  0
    6.4417    0.5210    0.8719 N   0  0  0  0  0
    6.7239    1.8187    0.3227 C   0  0  0  0  0
    8.0539    2.2412    0.1260 C   0  0  0  0  0
    9.2058    1.3845    0.6075 C   0  0  0  0  0
   10.5808    1.8104    0.0994 C   0  0  0  0  0
   10.7398    3.3238    0.1555 C   0  0  0  0  0
    9.6887    4.0306   -0.7143 C   0  0  0  0  0
    8.2839    3.5165   -0.4364 C   0  0  0  0  0
    7.1894    4.3263   -0.7944 C   0  0  0  0  0
    5.8862    3.8794   -0.6019 C   0  0  0  0  0
    5.6469    2.6235   -0.0585 C   0  0  0  0  0
    4.5632    4.8901   -1.0352 Cl  0  0  0  0  0
   10.0475    3.9529   -2.1716 C   0  0  0  0  0
   10.8348    4.7678   -2.9591 C   0  0  0  0  0
   10.8965    4.3007   -4.2453 N   0  0  0  0  0
   10.1555    3.2173   -4.2567 C   0  0  0  0  0
    9.6154    2.9655   -3.0286 N   0  0  0  0  0
    7.0489   -4.2480    0.5556 H   0  0  0  0  0
    7.3470   -3.3942   -0.9696 H   0  0  0  0  0
    5.6899   -3.6127   -0.3889 H   0  0  0  0  0
    7.8524   -1.9166    0.9831 H   0  0  0  0  0
    6.1887   -2.1533    1.5869 H   0  0  0  0  0
    5.5873    0.5327    1.4352 H   0  0  0  0  0
    9.2089    1.4214    1.7042 H   0  0  0  0  0
    9.0585    0.3396    0.3171 H   0  0  0  0  0
   11.3571    1.3299    0.7061 H   0  0  0  0  0
   10.7268    1.4522   -0.9261 H   0  0  0  0  0
   11.7544    3.6031   -0.1535 H   0  0  0  0  0
   10.6269    3.6506    1.1981 H   0  0  0  0  0
    9.7119    5.0920   -0.4268 H   0  0  0  0  0
    7.3619    5.3083   -1.2329 H   0  0  0  0  0
    4.6245    2.2783    0.0689 H   0  0  0  0  0
   11.3654    5.6646   -2.6652 H   0  0  0  0  0
    9.9734    2.5809   -5.1123 H   0  0  0  0  0
    9.0070    2.1899   -2.7964 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7 16  1  0  0  0
  7  8  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 37  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL323004

>  <PubChem CID>
10132012

>  <Formula>
C15H18ClN3O2S

>  <Molecular Weight>
339.838000

>  <IUPAC Name>
N-[3-chloro-5-(1H-imidazol-5-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanesulfonamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCS(=O)(=O)NC1=C2CCCC(C2=CC(=C1)Cl)C3=CN=CN3

>  <Isomeric SMILES>
CCS(=O)(=O)NC1=C2CCCC(C2=CC(=C1)Cl)C3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C15H18ClN3O2S/c1-2-22(20,21)19-14-7-10(16)6-13-11(14)4-3-5-12(13)15-8-17-9-18-15/h6-9,12,19H,2-5H2,1H3,(H,17,18)

>  <InChI Key>
KPHOFKGGRDLYCB-UHFFFAOYSA-N

