
 CHEMBL3605520

 46 48  0  0  0  0  0  0  0  0999 V2000
   -2.4549    2.2745    0.5994 C   0  0  0  0  0
   -1.1211    2.8052    1.1012 C   0  0  0  0  0
   -0.2225    3.1843    0.0267 N   0  0  0  0  0
   -0.3660    4.3262   -0.7327 C   0  0  0  0  0
    0.7306    4.3146   -1.5845 C   0  0  0  0  0
    0.8926    5.3545   -2.5109 C   0  0  0  0  0
   -0.0704    6.3721   -2.5643 C   0  0  0  0  0
   -1.1725    6.3734   -1.6977 C   0  0  0  0  0
   -1.3320    5.3415   -0.7575 C   0  0  0  0  0
   -2.2323    7.4385   -1.8149 C   0  0  0  0  0
   -3.2695    7.0083   -2.6875 O   0  0  0  0  0
    1.5105    3.2088   -1.3666 N   0  0  0  0  0
    0.9198    2.5308   -0.3958 C   0  0  0  0  0
    1.4361    1.2354    0.1676 C   0  0  0  0  0
    1.4402    0.1704   -0.9334 C   0  0  0  0  0
    2.8247    1.4136    0.6267 N   0  0  0  0  0
    3.1254    2.2581    2.0444 S   0  0  0  0  0
    4.5359    2.5691    2.0502 O   0  0  0  0  0
    2.1187    3.2827    2.2197 O   0  0  0  0  0
    2.8511    1.0390    3.3128 C   0  0  0  0  0
    1.6323    1.0361    4.0038 C   0  0  0  0  0
    1.4441    0.1605    5.0741 C   0  0  0  0  0
    2.4772   -0.6940    5.4575 C   0  0  0  0  0
    3.6968   -0.6839    4.7772 C   0  0  0  0  0
    3.8897    0.1883    3.7016 C   0  0  0  0  0
    2.2507   -1.7521    6.7949 Cl  0  0  0  0  0
   -3.0556    1.9082    1.4378 H   0  0  0  0  0
   -2.3163    1.4540   -0.1118 H   0  0  0  0  0
   -3.0328    3.0565    0.0967 H   0  0  0  0  0
   -0.6388    2.0527    1.7265 H   0  0  0  0  0
   -1.2687    3.6873    1.7343 H   0  0  0  0  0
    1.7465    5.3562   -3.1792 H   0  0  0  0  0
    0.0485    7.1669   -3.2985 H   0  0  0  0  0
   -2.1854    5.3293   -0.0865 H   0  0  0  0  0
   -1.8105    8.3697   -2.2063 H   0  0  0  0  0
   -2.6709    7.6626   -0.8368 H   0  0  0  0  0
   -2.9607    6.2056   -3.1421 H   0  0  0  0  0
    0.8307    0.8499    0.9895 H   0  0  0  0  0
    2.1096    0.4431   -1.7589 H   0  0  0  0  0
    0.4370    0.0330   -1.3526 H   0  0  0  0  0
    1.7819   -0.7938   -0.5420 H   0  0  0  0  0
    3.4643    1.7234   -0.1096 H   0  0  0  0  0
    0.8395    1.7305    3.7377 H   0  0  0  0  0
    0.5026    0.1660    5.6179 H   0  0  0  0  0
    4.5055   -1.3385    5.0931 H   0  0  0  0  0
    4.8509    0.2158    3.1923 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3 13  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3605520

>  <PubChem CID>
59177207

>  <Formula>
C18H20ClN3O3S

>  <Molecular Weight>
393.886000

>  <IUPAC Name>
4-chloro-N-[(1R)-1-[1-ethyl-6-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C2=C(C=CC(=C2)CO)N=C1C(C)NS(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CCN1C2=C(C=CC(=C2)CO)N=C1[C@@H](C)NS(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C18H20ClN3O3S/c1-3-22-17-10-13(11-23)4-9-16(17)20-18(22)12(2)21-26(24,25)15-7-5-14(19)6-8-15/h4-10,12,21,23H,3,11H2,1-2H3/t12-/m1/s1

>  <InChI Key>
AFCBFUKNQZGESW-GFCCVEGCSA-N

