
 CHEMBL403591

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.1124   -0.4716   -1.1379 C   0  0  0  0  0
    2.6221   -0.3704   -1.0386 C   0  0  0  0  0
    3.1372    1.3169   -0.7959 S   0  0  0  0  0
    2.8072    2.0766   -1.9850 O   0  0  0  0  0
    2.6734    1.7476    0.5115 O   0  0  0  0  0
    4.9104    1.2086   -0.7130 C   0  0  0  0  0
    5.6447    1.2658   -1.9044 C   0  0  0  0  0
    7.0407    1.3317   -1.8107 C   0  0  0  0  0
    7.6529    1.3470   -0.5633 C   0  0  0  0  0
    6.9324    1.2275    0.6334 C   0  0  0  0  0
    5.5389    1.1744    0.5358 C   0  0  0  0  0
    8.9885    1.5602   -0.8446 N   0  0  0  0  0
    9.1392    1.5678   -2.2182 C   0  0  0  0  0
    7.9699    1.4124   -2.8096 N   0  0  0  0  0
   10.4414    1.7495   -2.9393 C   0  0  0  0  0
   10.2938    2.4393   -4.3101 C   0  0  0  0  0
    9.7267    3.8577   -4.1874 C   0  0  0  0  0
   11.6550    2.4960   -5.0096 C   0  0  0  0  0
   10.0120    1.8102    0.1603 C   0  0  0  0  0
    9.8327    3.1502    0.9121 C   0  0  0  0  0
   10.8239    3.2658    2.0808 C   0  0  0  0  0
   12.2213    3.6533    1.6152 C   0  0  0  0  0
   12.1792    4.8565    0.8541 O   0  0  0  0  0
   11.3981    4.7270   -0.3305 C   0  0  0  0  0
    9.9526    4.3881    0.0083 C   0  0  0  0  0
    0.8072   -1.5122   -1.2797 H   0  0  0  0  0
    0.7334    0.1145   -1.9819 H   0  0  0  0  0
    0.6310   -0.0942   -0.2297 H   0  0  0  0  0
    3.0892   -0.7335   -1.9586 H   0  0  0  0  0
    2.9881   -0.9559   -0.1903 H   0  0  0  0  0
    5.1682    1.3114   -2.8779 H   0  0  0  0  0
    7.4198    1.2305    1.6027 H   0  0  0  0  0
    4.9490    1.1453    1.4512 H   0  0  0  0  0
   10.8882    0.7567   -3.0770 H   0  0  0  0  0
   11.1431    2.3310   -2.3367 H   0  0  0  0  0
    9.6151    1.8509   -4.9411 H   0  0  0  0  0
   10.3463    4.4777   -3.5311 H   0  0  0  0  0
    8.7093    3.8507   -3.7848 H   0  0  0  0  0
    9.6828    4.3426   -5.1686 H   0  0  0  0  0
   12.3720    3.0922   -4.4342 H   0  0  0  0  0
   11.5630    2.9468   -6.0037 H   0  0  0  0  0
   12.0724    1.4917   -5.1355 H   0  0  0  0  0
   10.9961    1.7394   -0.3089 H   0  0  0  0  0
    9.9501    0.9717    0.8661 H   0  0  0  0  0
    8.8253    3.1638    1.3450 H   0  0  0  0  0
   10.8583    2.3371    2.6610 H   0  0  0  0  0
   10.4567    4.0512    2.7546 H   0  0  0  0  0
   12.8623    3.8333    2.4844 H   0  0  0  0  0
   12.6876    2.8591    1.0223 H   0  0  0  0  0
   11.4369    5.6836   -0.8616 H   0  0  0  0  0
   11.8541    3.9751   -0.9809 H   0  0  0  0  0
    9.5267    5.2384    0.5575 H   0  0  0  0  0
    9.3608    4.2814   -0.9060 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
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 25 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL403591

>  <PubChem CID>
44448414

>  <Formula>
C19H28N2O3S

>  <Molecular Weight>
364.504000

>  <IUPAC Name>
5-ethylsulfonyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)benzimidazole

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCS(=O)(=O)C1=CC2=C(C=C1)N(C(=N2)CC(C)C)CC3CCOCC3

>  <Isomeric SMILES>
CCS(=O)(=O)C1=CC2=C(C=C1)N(C(=N2)CC(C)C)CC3CCOCC3

>  <InChI Std. ID>
InChI=1S/C19H28N2O3S/c1-4-25(22,23)16-5-6-18-17(12-16)20-19(11-14(2)3)21(18)13-15-7-9-24-10-8-15/h5-6,12,14-15H,4,7-11,13H2,1-3H3

>  <InChI Key>
BRXDVUXXBIZTCE-UHFFFAOYSA-N

