
 CHEMBL3287824

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.2934    6.2752    0.7458 C   0  0  0  0  0
    0.6965    4.9120    0.8381 O   0  0  0  0  0
    2.0383    4.6681    0.9057 C   0  0  0  0  0
    2.4879    3.4594    0.3361 C   0  0  0  0  0
    3.8688    3.2007    0.3054 C   0  0  0  0  0
    4.7834    4.0865    0.8848 C   0  0  0  0  0
    4.3155    5.2251    1.5460 C   0  0  0  0  0
    2.9485    5.5152    1.5424 C   0  0  0  0  0
    6.2369    3.7469    0.8152 C   0  0  0  0  0
    7.2302    4.5460    0.5457 N   0  0  0  0  0
    7.1318    5.9029    0.2139 C   0  0  0  0  0
    6.2488    6.4163   -0.7406 C   0  0  0  0  0
    6.2329    7.7837   -1.0361 C   0  0  0  0  0
    7.1365    8.6443   -0.4162 C   0  0  0  0  0
    8.0581    8.1373    0.4963 C   0  0  0  0  0
    8.0515    6.7771    0.8063 C   0  0  0  0  0
    6.5846    2.4432    1.0623 N   0  0  0  0  0
    1.5290    2.4419   -0.2353 C   0  0  0  0  0
    1.5457    0.8481    0.6646 S   0  0  0  0  0
    1.0036    1.3875    2.3222 C   0  0  0  0  0
   -0.4209    1.9363    2.3573 C   0  0  0  0  0
   -0.8315    1.7293    3.8062 C   0  0  0  0  0
   -0.3052    0.3378    4.1131 C   0  0  0  0  0
    0.9978    0.2163    3.3207 C   0  0  0  0  0
    1.0911    6.9601    0.4419 H   0  0  0  0  0
   -0.1318    6.5876    1.7029 H   0  0  0  0  0
   -0.4918    6.3368   -0.0137 H   0  0  0  0  0
    4.2342    2.2954   -0.1808 H   0  0  0  0  0
    5.0082    5.8909    2.0505 H   0  0  0  0  0
    2.6113    6.4117    2.0593 H   0  0  0  0  0
    5.5641    5.7554   -1.2625 H   0  0  0  0  0
    5.5208    8.1722   -1.7611 H   0  0  0  0  0
    7.1362    9.7038   -0.6581 H   0  0  0  0  0
    8.7879    8.7956    0.9602 H   0  0  0  0  0
    8.7828    6.3794    1.5066 H   0  0  0  0  0
    6.0147    1.9417    1.7333 H   0  0  0  0  0
    7.5811    2.3480    1.2264 H   0  0  0  0  0
    1.8202    2.2385   -1.2744 H   0  0  0  0  0
    0.4993    2.8046   -0.2814 H   0  0  0  0  0
    1.7061    2.1419    2.6961 H   0  0  0  0  0
   -1.0913    1.3718    1.6978 H   0  0  0  0  0
   -0.4768    2.9911    2.0799 H   0  0  0  0  0
   -0.3440    2.4706    4.4504 H   0  0  0  0  0
   -1.9125    1.8076    3.9490 H   0  0  0  0  0
   -0.1564    0.1775    5.1852 H   0  0  0  0  0
   -1.0200   -0.4149    3.7596 H   0  0  0  0  0
    1.8590    0.2997    3.9950 H   0  0  0  0  0
    1.0536   -0.7712    2.8494 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
  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 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 17  1  0  0  0
  9 10  2  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 31  1  0  0  0
 13 14  2  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
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 22 44  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3287824

>  <PubChem CID>
90644564

>  <Formula>
C20H24N2OS

>  <Molecular Weight>
340.485000

>  <IUPAC Name>
3-(cyclopentylsulfanylmethyl)-4-methoxy-N'-phenylbenzenecarboximidamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C(=NC2=CC=CC=C2)N)CSC3CCCC3

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C(=NC2=CC=CC=C2)N)CSC3CCCC3

>  <InChI Std. ID>
InChI=1S/C20H24N2OS/c1-23-19-12-11-15(20(21)22-17-7-3-2-4-8-17)13-16(19)14-24-18-9-5-6-10-18/h2-4,7-8,11-13,18H,5-6,9-10,14H2,1H3,(H2,21,22)

>  <InChI Key>
AZWSPEWRPOQSSX-UHFFFAOYSA-N

