
 CHEMBL3287584

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.1762   -1.1550    1.7617 C   0  0  0  0  0
    2.3654   -0.0891    1.2796 O   0  0  0  0  0
    3.0104    0.9481    0.6550 C   0  0  0  0  0
    2.2645    2.1313    0.4780 C   0  0  0  0  0
    2.9043    3.2463   -0.1009 C   0  0  0  0  0
    4.2481    3.2111   -0.4844 C   0  0  0  0  0
    4.9369    2.0057   -0.3700 C   0  0  0  0  0
    4.3277    0.8803    0.1904 C   0  0  0  0  0
    4.9074    4.2947   -1.0753 N   0  0  0  0  0
    4.9166    5.5203   -0.6143 C   0  0  0  0  0
    4.3369    5.9753    0.6503 C   0  0  0  0  0
    4.2490    5.3518    1.8817 C   0  0  0  0  0
    3.5665    6.1422    2.8538 C   0  0  0  0  0
    3.1886    7.3657    2.3499 C   0  0  0  0  0
    3.6587    7.5566    0.7196 S   0  0  0  0  0
    5.5722    6.3977   -1.4448 N   0  0  0  0  0
    0.8479    2.2233    1.0123 C   0  0  0  0  0
   -0.2549    3.3537    0.0983 S   0  0  0  0  0
   -1.7536    3.1943    1.1094 C   0  0  0  0  0
   -2.8545    4.1175    0.5974 C   0  0  0  0  0
   -4.1052    3.5452    1.2460 C   0  0  0  0  0
   -3.8884    2.0347    1.2596 C   0  0  0  0  0
   -2.3919    1.8084    1.0377 C   0  0  0  0  0
    4.0042   -0.7844    2.3758 H   0  0  0  0  0
    3.5418   -1.7706    0.9340 H   0  0  0  0  0
    2.5508   -1.7879    2.3984 H   0  0  0  0  0
    2.3561    4.1746   -0.2432 H   0  0  0  0  0
    5.9600    1.9417   -0.7300 H   0  0  0  0  0
    4.9092   -0.0340    0.2466 H   0  0  0  0  0
    4.6383    4.3602    2.0779 H   0  0  0  0  0
    3.3651    5.8293    3.8704 H   0  0  0  0  0
    2.6621    8.1605    2.8600 H   0  0  0  0  0
    6.1603    5.9176   -2.1152 H   0  0  0  0  0
    5.9989    7.1961   -0.9935 H   0  0  0  0  0
    0.9001    2.5479    2.0574 H   0  0  0  0  0
    0.3757    1.2375    0.9760 H   0  0  0  0  0
   -1.5178    3.4514    2.1497 H   0  0  0  0  0
   -2.9532    4.0681   -0.4943 H   0  0  0  0  0
   -2.6927    5.1625    0.8810 H   0  0  0  0  0
   -4.1968    3.9152    2.2741 H   0  0  0  0  0
   -5.0152    3.8270    0.7075 H   0  0  0  0  0
   -4.2226    1.6029    2.2088 H   0  0  0  0  0
   -4.4624    1.5522    0.4607 H   0  0  0  0  0
   -1.9768    1.1305    1.7910 H   0  0  0  0  0
   -2.2441    1.3410    0.0562 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  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 17  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 32  1  0  0  0
 16 33  1  0  0  0
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 17 18  1  0  0  0
 17 35  1  0  0  0
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 18 19  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 23 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287584

>  <PubChem CID>
90644573

>  <Formula>
C18H22N2OS2

>  <Molecular Weight>
346.507000

>  <IUPAC Name>
N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N=C(C2=CC=CS2)N)CSC3CCCC3

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N=C(C2=CC=CS2)N)CSC3CCCC3

>  <InChI Std. ID>
InChI=1S/C18H22N2OS2/c1-21-16-9-8-14(20-18(19)17-7-4-10-22-17)11-13(16)12-23-15-5-2-3-6-15/h4,7-11,15H,2-3,5-6,12H2,1H3,(H2,19,20)

>  <InChI Key>
LCAOFTNPSRQAMH-UHFFFAOYSA-N

