
 CHEMBL3287812

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.3953   -1.6581   -0.6354 C   0  0  0  0  0
    2.6715   -0.4365   -0.5562 O   0  0  0  0  0
    3.3890    0.7314   -0.6165 C   0  0  0  0  0
    2.6337    1.9239   -0.6101 C   0  0  0  0  0
    3.3206    3.1550   -0.6609 C   0  0  0  0  0
    4.7160    3.2234   -0.6524 C   0  0  0  0  0
    5.4355    2.0289   -0.6809 C   0  0  0  0  0
    4.7836    0.7940   -0.6704 C   0  0  0  0  0
    5.4461    4.4161   -0.7150 N   0  0  0  0  0
    5.2373    5.4938   -0.0032 C   0  0  0  0  0
    4.2482    5.6497    1.0612 C   0  0  0  0  0
    3.7998    4.7558    2.0181 C   0  0  0  0  0
    2.7735    5.3123    2.8198 C   0  0  0  0  0
    2.4931    6.6198    2.5206 C   0  0  0  0  0
    3.4810    7.1831    1.2458 S   0  0  0  0  0
    1.8984    4.3101    4.1582 Br  0  0  0  0  0
    6.0842    6.5243   -0.3344 N   0  0  0  0  0
    1.1318    1.8564   -0.4083 C   0  0  0  0  0
    0.1429    3.2493   -1.0422 S   0  0  0  0  0
    0.3106    2.9685   -2.8336 C   0  0  0  0  0
   -0.3938    1.6969   -3.3061 C   0  0  0  0  0
   -0.7210    1.9997   -4.7591 C   0  0  0  0  0
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   -0.3316    4.1098   -3.6397 C   0  0  0  0  0
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    6.5214    2.0636   -0.7204 H   0  0  0  0  0
    5.4004   -0.0984   -0.6921 H   0  0  0  0  0
    4.1697    3.7423    2.1065 H   0  0  0  0  0
    1.7646    7.2739    2.9786 H   0  0  0  0  0
    6.8880    6.1999   -0.8589 H   0  0  0  0  0
    6.2977    7.1754    0.4097 H   0  0  0  0  0
    0.9520    1.8085    0.6724 H   0  0  0  0  0
    0.7127    0.9424   -0.8385 H   0  0  0  0  0
    1.3755    2.9236   -3.0890 H   0  0  0  0  0
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    0.2394    0.8095   -3.2132 H   0  0  0  0  0
    0.1798    1.9138   -5.3785 H   0  0  0  0  0
   -1.4824    1.3262   -5.1635 H   0  0  0  0  0
   -1.1069    3.9405   -5.6813 H   0  0  0  0  0
   -2.2472    3.4790   -4.4093 H   0  0  0  0  0
    0.4541    4.7132   -4.1111 H   0  0  0  0  0
   -0.9430    4.7942   -3.0409 H   0  0  0  0  0
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  1 26  1  0  0  0
  1 27  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3287812

>  <PubChem CID>
90644576

>  <Formula>
C18H21BrN2OS2

>  <Molecular Weight>
425.403000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C18H21BrN2OS2/c1-22-16-7-6-14(21-18(20)17-9-13(19)11-24-17)8-12(16)10-23-15-4-2-3-5-15/h6-9,11,15H,2-5,10H2,1H3,(H2,20,21)

>  <InChI Key>
UMDVDYKENSOGGC-UHFFFAOYSA-N

