
 CHEMBL320353

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.5239    0.2811   -1.9344 C   0  0  0  0  0
    2.4589    0.7411   -0.8315 C   0  0  0  0  0
    4.1655    0.6747   -1.3585 S   0  0  0  0  0
    4.5365   -0.7169   -1.5115 O   0  0  0  0  0
    4.3707    1.6454   -2.4125 O   0  0  0  0  0
    4.9441    1.1819    0.0664 N   0  0  0  0  0
    5.6726    2.4100   -0.0093 C   0  0  0  0  0
    5.0143    3.6159    0.2240 C   0  0  0  0  0
    5.7174    4.8198    0.1220 C   0  0  0  0  0
    7.0746    4.8027   -0.2206 C   0  0  0  0  0
    7.7191    3.5924   -0.4835 C   0  0  0  0  0
    7.0166    2.3930   -0.3805 C   0  0  0  0  0
    4.9012    6.3604    0.4918 S   0  0  0  0  0
    4.3730    6.8153   -1.0871 C   0  0  0  0  0
    4.7339    6.5080   -2.3792 C   0  0  0  0  0
    3.9575    7.2076   -3.2750 N   0  0  0  0  0
    3.1367    7.9208   -2.5397 C   0  0  0  0  0
    3.3548    7.7197   -1.2057 N   0  0  0  0  0
    0.4873    0.3088   -1.5895 H   0  0  0  0  0
    1.7545   -0.7428   -2.2431 H   0  0  0  0  0
    1.6095    0.9223   -2.8153 H   0  0  0  0  0
    2.3592    0.0979    0.0429 H   0  0  0  0  0
    2.2356    1.7778   -0.5532 H   0  0  0  0  0
    5.4967    0.3914    0.4120 H   0  0  0  0  0
    3.9633    3.6158    0.4955 H   0  0  0  0  0
    7.6348    5.7320   -0.2987 H   0  0  0  0  0
    8.7663    3.5860   -0.7713 H   0  0  0  0  0
    7.5216    1.4571   -0.6032 H   0  0  0  0  0
    5.5077    5.8331   -2.7213 H   0  0  0  0  0
    2.3739    8.5922   -2.9098 H   0  0  0  0  0
    2.8572    8.1526   -0.4428 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  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 24  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL320353

>  <PubChem CID>
11369599

>  <Formula>
C11H13N3O2S2

>  <Molecular Weight>
283.364000

>  <IUPAC Name>
N-[3-(1H-imidazol-5-ylsulfanyl)phenyl]ethanesulfonamide

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCS(=O)(=O)NC1=CC(=CC=C1)SC2=CN=CN2

>  <Isomeric SMILES>
CCS(=O)(=O)NC1=CC(=CC=C1)SC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C11H13N3O2S2/c1-2-18(15,16)14-9-4-3-5-10(6-9)17-11-7-12-8-13-11/h3-8,14H,2H2,1H3,(H,12,13)

>  <InChI Key>
HZGSCIGEIICANA-UHFFFAOYSA-N

