
 CHEMBL94784

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.6431    0.8041    3.1416 C   0  0  0  0  0
    2.1460    0.7985    1.4318 S   0  0  0  0  0
    2.5684   -0.4477    0.8302 O   0  0  0  0  0
    0.7742    1.2492    1.3705 O   0  0  0  0  0
    3.0656    2.0412    0.7880 N   0  0  0  0  0
    4.5302    1.8815    0.7731 C   0  0  0  0  0
    5.1811    3.0266   -0.0260 C   0  0  0  0  0
    6.6567    3.0032   -0.0214 N   0  0  0  0  0
    7.2326    1.7764   -0.5979 C   0  0  0  0  0
    7.0018    1.6533   -2.1047 C   0  0  0  0  0
    7.5564    2.8707   -2.8653 C   0  0  0  0  0
    7.0505    4.1716   -2.2242 C   0  0  0  0  0
    7.2160    4.1858   -0.6986 C   0  0  0  0  0
    9.0923    2.8478   -2.9503 C   0  0  0  0  0
    9.5034    1.6095   -3.5482 O   0  0  0  0  0
   10.0600    1.6565   -4.7759 C   0  0  0  0  0
   10.3067    2.6654   -5.4195 O   0  0  0  0  0
   10.2391    0.2985   -5.3256 C   0  0  0  0  0
   10.3142    0.1587   -6.7257 C   0  0  0  0  0
   10.4390   -1.0999   -7.3085 C   0  0  0  0  0
   10.5033   -2.2622   -6.5356 C   0  0  0  0  0
   10.4427   -2.0993   -5.1486 C   0  0  0  0  0
   10.3144   -0.8578   -4.5214 C   0  0  0  0  0
   10.2956   -1.0293   -3.1523 N   0  0  0  0  0
   10.3940   -2.3208   -2.9461 C   0  0  0  0  0
   10.4833   -3.0089   -4.1206 N   0  0  0  0  0
   10.5048   -1.2340   -9.0250 Cl  0  0  0  0  0
    2.5113    1.8099    3.5437 H   0  0  0  0  0
    3.6843    0.4820    3.2164 H   0  0  0  0  0
    2.0026    0.1028    3.6825 H   0  0  0  0  0
    2.6968    2.9674    1.0023 H   0  0  0  0  0
    4.7681    0.9165    0.3176 H   0  0  0  0  0
    4.9107    1.9000    1.7997 H   0  0  0  0  0
    4.8533    3.9693    0.4341 H   0  0  0  0  0
    4.7698    3.0300   -1.0426 H   0  0  0  0  0
    6.8536    0.8846   -0.0879 H   0  0  0  0  0
    8.3092    1.7663   -0.3872 H   0  0  0  0  0
    7.4517    0.7226   -2.4677 H   0  0  0  0  0
    5.9281    1.5601   -2.3095 H   0  0  0  0  0
    7.1746    2.8146   -3.8930 H   0  0  0  0  0
    7.5710    5.0349   -2.6557 H   0  0  0  0  0
    5.9905    4.3024   -2.4752 H   0  0  0  0  0
    8.2829    4.2542   -0.4510 H   0  0  0  0  0
    6.7697    5.1008   -0.2893 H   0  0  0  0  0
    9.5545    2.8930   -1.9601 H   0  0  0  0  0
    9.4537    3.7178   -3.5112 H   0  0  0  0  0
   10.2597    1.0444   -7.3565 H   0  0  0  0  0
   10.5973   -3.2421   -6.9924 H   0  0  0  0  0
   10.4064   -2.8105   -1.9813 H   0  0  0  0  0
   10.5675   -4.0113   -4.2144 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL94784

>  <PubChem CID>
15544728

>  <Formula>
C17H23ClN4O4S

>  <Molecular Weight>
414.905000

>  <IUPAC Name>
[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methyl 6-chloro-1H-benzimidazole-4-carboxylate

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)NCCN1CCC(CC1)COC(=O)C2=CC(=CC3=C2N=CN3)Cl

>  <Isomeric SMILES>
CS(=O)(=O)NCCN1CCC(CC1)COC(=O)C2=CC(=CC3=C2N=CN3)Cl

>  <InChI Std. ID>
InChI=1S/C17H23ClN4O4S/c1-27(24,25)21-4-7-22-5-2-12(3-6-22)10-26-17(23)14-8-13(18)9-15-16(14)20-11-19-15/h8-9,11-12,21H,2-7,10H2,1H3,(H,19,20)

>  <InChI Key>
AEBKPXVIRQPQRB-UHFFFAOYSA-N

