
 CHEMBL111682

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.9161    0.0716   -0.7329 C   0  0  0  0  0
    2.4405   -0.0057   -0.5680 C   0  0  0  0  0
    3.0765   -0.7552   -1.7326 C   0  0  0  0  0
    2.8934   -0.3372   -3.0616 C   0  0  0  0  0
    3.5289   -1.0077   -4.1078 C   0  0  0  0  0
    4.3579   -2.0957   -3.8491 C   0  0  0  0  0
    4.5318   -2.5333   -2.5372 C   0  0  0  0  0
    3.9003   -1.8650   -1.4857 C   0  0  0  0  0
    3.4285   -0.4946   -5.4352 N   0  0  0  0  0
    4.5922    0.6651   -5.8710 S   0  0  0  0  0
    3.8446    1.7512   -6.4679 O   0  0  0  0  0
    5.5130    0.8949   -4.7791 O   0  0  0  0  0
    5.4361   -0.2000   -7.1767 C   0  0  0  0  0
    3.0307    1.3575   -0.3255 C   0  0  0  0  0
    2.7509    2.3021    0.6439 C   0  0  0  0  0
    3.5332    3.4158    0.4958 N   0  0  0  0  0
    4.2979    3.1639   -0.5400 C   0  0  0  0  0
    4.0468    1.9272   -1.0618 N   0  0  0  0  0
    0.4438    0.4828    0.1666 H   0  0  0  0  0
    0.4895   -0.9234   -0.9042 H   0  0  0  0  0
    0.6236    0.7119   -1.5728 H   0  0  0  0  0
    2.6230   -0.5894    0.3457 H   0  0  0  0  0
    2.2851    0.5390   -3.2746 H   0  0  0  0  0
    4.8706   -2.6053   -4.6590 H   0  0  0  0  0
    5.1732   -3.3863   -2.3295 H   0  0  0  0  0
    4.0666   -2.2120   -0.4671 H   0  0  0  0  0
    2.5066   -0.1158   -5.6661 H   0  0  0  0  0
    5.9229   -1.0846   -6.7634 H   0  0  0  0  0
    6.1838    0.4741   -7.6002 H   0  0  0  0  0
    4.7103   -0.4739   -7.9454 H   0  0  0  0  0
    2.0202    2.2378    1.4404 H   0  0  0  0  0
    5.0466    3.8262   -0.9537 H   0  0  0  0  0
    4.5276    1.5172   -1.8538 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 14  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 25  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 18 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL111682

>  <PubChem CID>
11334596

>  <Formula>
C12H15N3O2S

>  <Molecular Weight>
265.331000

>  <IUPAC Name>
N-[3-[1-(1H-imidazol-5-yl)ethyl]phenyl]methanesulfonamide

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC(=CC=C1)NS(=O)(=O)C)C2=CN=CN2

>  <Isomeric SMILES>
CC(C1=CC(=CC=C1)NS(=O)(=O)C)C2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C12H15N3O2S/c1-9(12-7-13-8-14-12)10-4-3-5-11(6-10)15-18(2,16)17/h3-9,15H,1-2H3,(H,13,14)

>  <InChI Key>
IWONXIRFWXSVPH-UHFFFAOYSA-N

