
 CHEMBL111771

 37 39  0  0  0  0  0  0  0  0999 V2000
    6.7457   -1.4202    2.7253 C   0  0  0  0  0
    6.8342   -0.7762    1.3559 C   0  0  0  0  0
    6.1470    0.8735    1.3614 S   0  0  0  0  0
    4.7124    0.7777    1.5234 O   0  0  0  0  0
    6.9592    1.7102    2.2206 O   0  0  0  0  0
    6.4024    1.2918   -0.2776 N   0  0  0  0  0
    6.6630    2.6828   -0.4888 C   0  0  0  0  0
    5.5999    3.5725   -0.6731 C   0  0  0  0  0
    5.8301    4.9561   -0.7246 C   0  0  0  0  0
    7.1172    5.4668   -0.5532 C   0  0  0  0  0
    8.1612    4.5739   -0.3589 C   0  0  0  0  0
    7.9443    3.1889   -0.3537 C   0  0  0  0  0
    9.2235    2.4520   -0.0938 C   0  0  0  0  0
   10.2689    3.5474   -0.3579 C   0  0  0  0  0
    9.5944    4.8933   -0.0210 C   0  0  0  0  0
    9.7869    5.2739    1.4119 C   0  0  0  0  0
   10.6694    6.1474    2.0120 C   0  0  0  0  0
   10.4857    6.1804    3.3696 N   0  0  0  0  0
    9.5036    5.3420    3.6069 C   0  0  0  0  0
    9.0490    4.7621    2.4578 N   0  0  0  0  0
    7.1368   -2.4421    2.6910 H   0  0  0  0  0
    5.7097   -1.4618    3.0778 H   0  0  0  0  0
    7.3273   -0.8568    3.4626 H   0  0  0  0  0
    6.2694   -1.3633    0.6251 H   0  0  0  0  0
    7.8780   -0.7015    1.0375 H   0  0  0  0  0
    5.5803    0.9809   -0.8009 H   0  0  0  0  0
    4.5786    3.2073   -0.7474 H   0  0  0  0  0
    4.9927    5.6369   -0.8597 H   0  0  0  0  0
    7.2895    6.5394   -0.5402 H   0  0  0  0  0
    9.2736    2.1102    0.9439 H   0  0  0  0  0
    9.3603    1.6043   -0.7709 H   0  0  0  0  0
   11.1992    3.3685    0.1921 H   0  0  0  0  0
   10.5215    3.5360   -1.4281 H   0  0  0  0  0
    9.9807    5.6797   -0.6797 H   0  0  0  0  0
   11.4292    6.7549    1.5371 H   0  0  0  0  0
    9.0816    5.1141    4.5764 H   0  0  0  0  0
    8.2973    4.0835    2.3928 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  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 26  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL111771

>  <PubChem CID>
9879119

>  <Formula>
C14H17N3O2S

>  <Molecular Weight>
291.369000

>  <IUPAC Name>
N-[1-(1H-imidazol-5-yl)-2,3-dihydro-1H-inden-4-yl]ethanesulfonamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCS(=O)(=O)NC1=CC=CC2=C1CCC2C3=CN=CN3

>  <Isomeric SMILES>
CCS(=O)(=O)NC1=CC=CC2=C1CCC2C3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C14H17N3O2S/c1-2-20(18,19)17-13-5-3-4-10-11(13)6-7-12(10)14-8-15-9-16-14/h3-5,8-9,12,17H,2,6-7H2,1H3,(H,15,16)

>  <InChI Key>
PIXGULLHGNRWSP-UHFFFAOYSA-N

