
 CHEMBL404675

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.3154    3.3303    0.2171 C   0  0  0  0  0
    2.8047    3.1009    0.0529 C   0  0  0  0  0
    3.1603    1.4217   -0.4333 S   0  0  0  0  0
    2.8194    0.5445    0.6725 O   0  0  0  0  0
    2.6129    1.1973   -1.7563 O   0  0  0  0  0
    4.9326    1.4203   -0.5787 C   0  0  0  0  0
    5.5088    1.7520   -1.8104 C   0  0  0  0  0
    6.9067    1.7663   -1.8968 C   0  0  0  0  0
    7.6777    1.4420   -0.7857 C   0  0  0  0  0
    7.1111    1.0861    0.4464 C   0  0  0  0  0
    5.7142    1.0750    0.5288 C   0  0  0  0  0
    8.9816    1.5752   -1.2246 N   0  0  0  0  0
    8.9449    1.9791   -2.5463 C   0  0  0  0  0
    7.6976    2.0888   -2.9626 N   0  0  0  0  0
   10.1491    2.3013   -3.3873 C   0  0  0  0  0
    9.9373    1.8706   -4.8403 C   0  0  0  0  0
   10.4570    3.7970   -3.3151 C   0  0  0  0  0
   10.1545    1.4491   -0.3717 C   0  0  0  0  0
   10.5159   -0.0026    0.0120 C   0  0  0  0  0
   11.1138   -0.8120   -1.1516 C   0  0  0  0  0
   12.5493   -0.4172   -1.4992 C   0  0  0  0  0
   13.4616   -0.4241   -0.2775 C   0  0  0  0  0
   12.8910    0.4180    0.8579 C   0  0  0  0  0
   11.4744   -0.0237    1.2172 C   0  0  0  0  0
    1.1208    4.3623    0.5245 H   0  0  0  0  0
    0.8942    2.6625    0.9754 H   0  0  0  0  0
    0.7830    3.1475   -0.7218 H   0  0  0  0  0
    3.3236    3.2901    0.9975 H   0  0  0  0  0
    3.2072    3.7642   -0.7184 H   0  0  0  0  0
    4.9125    2.0019   -2.6817 H   0  0  0  0  0
    7.7196    0.8241    1.3057 H   0  0  0  0  0
    5.2434    0.7919    1.4693 H   0  0  0  0  0
   11.0174    1.7496   -3.0204 H   0  0  0  0  0
    9.1204    2.4273   -5.3135 H   0  0  0  0  0
    9.6939    0.8039   -4.9013 H   0  0  0  0  0
   10.8447    2.0421   -5.4296 H   0  0  0  0  0
    9.6219    4.3968   -3.6955 H   0  0  0  0  0
   11.3456    4.0407   -3.9070 H   0  0  0  0  0
   10.6451    4.1116   -2.2826 H   0  0  0  0  0
    9.9235    2.0282    0.5319 H   0  0  0  0  0
   10.9930    1.9635   -0.8474 H   0  0  0  0  0
    9.5963   -0.5142    0.3235 H   0  0  0  0  0
   10.4816   -0.7338   -2.0429 H   0  0  0  0  0
   11.1111   -1.8734   -0.8686 H   0  0  0  0  0
   12.9438   -1.1085   -2.2529 H   0  0  0  0  0
   12.5676    0.5792   -1.9510 H   0  0  0  0  0
   13.6003   -1.4559    0.0680 H   0  0  0  0  0
   14.4519   -0.0461   -0.5558 H   0  0  0  0  0
   13.5371    0.3294    1.7388 H   0  0  0  0  0
   12.8932    1.4762    0.5712 H   0  0  0  0  0
   11.5159   -1.0449    1.6181 H   0  0  0  0  0
   11.0852    0.6081    2.0244 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  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 30  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 31  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 34  1  0  0  0
 16 35  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 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL404675

>  <PubChem CID>
44449352

>  <Formula>
C19H28N2O2S

>  <Molecular Weight>
348.505000

>  <IUPAC Name>
1-(cyclohexylmethyl)-5-ethylsulfonyl-2-propan-2-ylbenzimidazole

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCS(=O)(=O)C1=CC2=C(C=C1)N(C(=N2)C(C)C)CC3CCCCC3

>  <Isomeric SMILES>
CCS(=O)(=O)C1=CC2=C(C=C1)N(C(=N2)C(C)C)CC3CCCCC3

>  <InChI Std. ID>
InChI=1S/C19H28N2O2S/c1-4-24(22,23)16-10-11-18-17(12-16)20-19(14(2)3)21(18)13-15-8-6-5-7-9-15/h10-12,14-15H,4-9,13H2,1-3H3

>  <InChI Key>
JIBJVBHSEQIZJH-UHFFFAOYSA-N

