
 CHEMBL3287586

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.8627   -1.4825    0.0281 C   0  0  0  0  0
    2.2727   -0.2533    0.4312 O   0  0  0  0  0
    3.0070    0.8864    0.2352 C   0  0  0  0  0
    2.3126    2.0995    0.3606 C   0  0  0  0  0
    3.0063    3.3052    0.1402 C   0  0  0  0  0
    4.3759    3.3345   -0.1427 C   0  0  0  0  0
    5.0651    2.1237   -0.1746 C   0  0  0  0  0
    4.3830    0.9081   -0.0223 C   0  0  0  0  0
    4.9759    4.5924   -0.2148 N   0  0  0  0  0
    5.8378    5.0139   -1.0886 C   0  0  0  0  0
    6.4033    4.3022   -2.2363 C   0  0  0  0  0
    7.6927    4.5070   -2.7108 C   0  0  0  0  0
    8.0982    3.5304   -4.0552 S   0  0  0  0  0
    6.5548    2.8074   -4.0523 C   0  0  0  0  0
    5.7476    3.3205   -3.0604 C   0  0  0  0  0
    6.2780    6.2990   -0.9535 N   0  0  0  0  0
    0.8664    2.1594    0.7918 C   0  0  0  0  0
   -0.2719    2.5450   -0.5739 S   0  0  0  0  0
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   -1.9067    3.7831    1.3455 C   0  0  0  0  0
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   -4.1039    3.4672    0.3616 C   0  0  0  0  0
   -3.0299    2.8662   -0.5474 C   0  0  0  0  0
    2.0950   -2.2591    0.0991 H   0  0  0  0  0
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    4.7231    2.9941   -2.9241 H   0  0  0  0  0
    6.0312    6.6932   -0.0526 H   0  0  0  0  0
    7.1997    6.5486   -1.2766 H   0  0  0  0  0
    0.7804    2.9331    1.5630 H   0  0  0  0  0
    0.5510    1.2221    1.2606 H   0  0  0  0  0
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   -3.6631    3.2002    2.4573 H   0  0  0  0  0
   -3.6792    4.8971    1.9640 H   0  0  0  0  0
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   -4.5826    4.3240   -0.1255 H   0  0  0  0  0
   -3.3809    1.9479   -1.0294 H   0  0  0  0  0
   -2.7936    3.5883   -1.3389 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3287586

>  <PubChem CID>
90644574

>  <Formula>
C18H22N2OS2

>  <Molecular Weight>
346.507000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C18H22N2OS2/c1-21-17-7-6-15(20-18(19)13-8-9-22-11-13)10-14(17)12-23-16-4-2-3-5-16/h6-11,16H,2-5,12H2,1H3,(H2,19,20)

>  <InChI Key>
OOKMZXJGFRFQQG-UHFFFAOYSA-N

