
 ABT-866

 33 34  0  0  0  0  0  0  0  0999 V2000
    5.1693   -0.8728    1.2946 C   0  0  0  0  0
    4.0557   -0.1388    2.0130 C   0  0  0  0  0
    4.2929    1.6328    2.0594 S   0  0  0  0  0
    3.0846    2.2355    2.5801 O   0  0  0  0  0
    5.5893    1.9081    2.6411 O   0  0  0  0  0
    4.3079    2.0002    0.3962 N   0  0  0  0  0
    5.1357    3.1139    0.0410 C   0  0  0  0  0
    4.6109    4.4059    0.0646 C   0  0  0  0  0
    5.4355    5.4929   -0.2231 C   0  0  0  0  0
    6.7839    5.2887   -0.5198 C   0  0  0  0  0
    7.3226    3.9934   -0.5288 C   0  0  0  0  0
    6.4875    2.9062   -0.2318 C   0  0  0  0  0
    8.7937    3.7758   -0.7990 C   0  0  0  0  0
    9.6689    3.8775    0.4038 C   0  0  0  0  0
   11.0436    3.8448    0.5208 C   0  0  0  0  0
   11.4321    3.9824    1.8269 N   0  0  0  0  0
   10.3161    4.0898    2.5094 C   0  0  0  0  0
    9.2209    4.0203    1.6969 N   0  0  0  0  0
    4.9979   -1.9533    1.3370 H   0  0  0  0  0
    6.1423   -0.6643    1.7508 H   0  0  0  0  0
    5.2238   -0.5832    0.2405 H   0  0  0  0  0
    3.9923   -0.4709    3.0540 H   0  0  0  0  0
    3.0896   -0.3291    1.5353 H   0  0  0  0  0
    3.3379    2.1497    0.1078 H   0  0  0  0  0
    3.5689    4.5796    0.3188 H   0  0  0  0  0
    5.0302    6.5018   -0.2043 H   0  0  0  0  0
    7.4186    6.1477   -0.7313 H   0  0  0  0  0
    6.8934    1.8976   -0.2044 H   0  0  0  0  0
    9.1268    4.5049   -1.5494 H   0  0  0  0  0
    8.9342    2.7906   -1.2622 H   0  0  0  0  0
   11.7742    3.7294   -0.2695 H   0  0  0  0  0
   10.2358    4.2153    3.5807 H   0  0  0  0  0
    8.2554    4.0674    1.9987 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 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 28  1  0  0  0
 13 14  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>
ABT-866

>  <PubChem CID>
9838192

>  <Formula>
C12H15N3O2S

>  <Molecular Weight>
265.331000

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

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCS(=O)(=O)NC1=CC=CC(=C1)CC2=CN=CN2

>  <Isomeric SMILES>
CCS(=O)(=O)NC1=CC=CC(=C1)CC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C12H15N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,8-9,15H,2,7H2,1H3,(H,13,14)

>  <InChI Key>
ROUIPNDCVDWYEH-UHFFFAOYSA-N

