
 CHEMBL3287831

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.7316    2.3848   -1.2413 C   0  0  0  0  0
    0.9723    1.8489    0.0571 O   0  0  0  0  0
    2.2438    1.9777    0.5507 C   0  0  0  0  0
    2.6066    1.0979    1.5897 C   0  0  0  0  0
    3.9286    1.1331    2.0817 C   0  0  0  0  0
    4.8548    2.0620    1.5972 C   0  0  0  0  0
    4.4578    2.9456    0.5937 C   0  0  0  0  0
    3.1647    2.9133    0.0759 C   0  0  0  0  0
    6.1986    2.0705    1.9596 N   0  0  0  0  0
    6.6847    2.3023    3.1498 C   0  0  0  0  0
    5.9439    2.6232    4.4156 C   0  0  0  0  0
    4.7805    3.3998    4.4174 C   0  0  0  0  0
    4.1261    3.6957    5.6180 C   0  0  0  0  0
    4.6491    3.2510    6.8309 C   0  0  0  0  0
    5.8239    2.5056    6.8458 C   0  0  0  0  0
    6.4638    2.1862    5.6455 C   0  0  0  0  0
    8.0571    2.2476    3.1819 N   0  0  0  0  0
    1.6362    0.0590    2.0979 C   0  0  0  0  0
    1.1355    0.3476    3.7912 S   0  0  0  0  0
    0.0249   -0.5542    4.0562 O   0  0  0  0  0
    2.3133    0.2765    4.6389 O   0  0  0  0  0
    0.5074    2.0207    3.8824 C   0  0  0  0  0
   -0.7336    2.2756    3.0389 C   0  0  0  0  0
   -1.3817    3.5059    3.6675 C   0  0  0  0  0
   -0.8808    3.5666    5.1085 C   0  0  0  0  0
    0.0165    2.3505    5.2918 C   0  0  0  0  0
   -0.2431    2.0190   -1.5781 H   0  0  0  0  0
    1.4813    2.0442   -1.9643 H   0  0  0  0  0
    0.6838    3.4778   -1.2065 H   0  0  0  0  0
    4.2553    0.4190    2.8355 H   0  0  0  0  0
    5.1845    3.6486    0.1920 H   0  0  0  0  0
    2.9179    3.6180   -0.7108 H   0  0  0  0  0
    4.3718    3.7959    3.4944 H   0  0  0  0  0
    3.2091    4.2782    5.6073 H   0  0  0  0  0
    4.1433    3.4867    7.7635 H   0  0  0  0  0
    6.2407    2.1658    7.7909 H   0  0  0  0  0
    7.3631    1.5816    5.6949 H   0  0  0  0  0
    8.4342    1.8297    2.3373 H   0  0  0  0  0
    8.5235    1.9531    4.0261 H   0  0  0  0  0
    2.0997   -0.9329    2.0630 H   0  0  0  0  0
    0.7181    0.0034    1.5055 H   0  0  0  0  0
    1.3185    2.7037    3.6070 H   0  0  0  0  0
   -1.4300    1.4305    3.0818 H   0  0  0  0  0
   -0.5010    2.4508    1.9876 H   0  0  0  0  0
   -1.0825    4.4145    3.1322 H   0  0  0  0  0
   -2.4739    3.4448    3.6198 H   0  0  0  0  0
   -0.3110    4.4892    5.2668 H   0  0  0  0  0
   -1.7073    3.5651    5.8268 H   0  0  0  0  0
    0.8399    2.5473    5.9852 H   0  0  0  0  0
   -0.5708    1.5236    5.7102 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 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 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287831

>  <PubChem CID>
90644589

>  <Formula>
C20H24N2O3S

>  <Molecular Weight>
372.483000

>  <IUPAC Name>
N'-[3-(cyclopentylsulfonylmethyl)-4-methoxyphenyl]benzenecarboximidamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N=C(C2=CC=CC=C2)N)CS(=O)(=O)C3CCCC3

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N=C(C2=CC=CC=C2)N)CS(=O)(=O)C3CCCC3

>  <InChI Std. ID>
InChI=1S/C20H24N2O3S/c1-25-19-12-11-17(22-20(21)15-7-3-2-4-8-15)13-16(19)14-26(23,24)18-9-5-6-10-18/h2-4,7-8,11-13,18H,5-6,9-10,14H2,1H3,(H2,21,22)

>  <InChI Key>
BJTFMCGKNTUOFD-UHFFFAOYSA-N

