
 CHEMBL3287813

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.7837   -1.5714    0.5253 C   0  0  0  0  0
    2.1765   -0.3030    0.7367 O   0  0  0  0  0
    2.9481    0.8035    0.4976 C   0  0  0  0  0
    2.2676    2.0301    0.4167 C   0  0  0  0  0
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    4.3889    3.1799   -0.0053 C   0  0  0  0  0
    5.0572    1.9670    0.1634 C   0  0  0  0  0
    4.3425    0.7832    0.3829 C   0  0  0  0  0
    5.0517    4.3984   -0.1789 N   0  0  0  0  0
    5.8879    4.6725   -1.1461 C   0  0  0  0  0
    6.2812    3.8134   -2.2604 C   0  0  0  0  0
    7.5487    3.7394   -2.8207 C   0  0  0  0  0
    7.6202    2.8141   -3.9034 C   0  0  0  0  0
    6.3953    2.2488   -4.1437 C   0  0  0  0  0
    5.1703    2.8526   -3.1441 S   0  0  0  0  0
    6.0981    0.9533   -5.4634 Br  0  0  0  0  0
    6.4405    5.9285   -1.0310 N   0  0  0  0  0
    0.7844    2.1423    0.6738 C   0  0  0  0  0
   -0.1975    2.3191   -0.8471 S   0  0  0  0  0
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   -3.5472    3.8926    0.8203 C   0  0  0  0  0
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    8.3932    4.3066   -2.4457 H   0  0  0  0  0
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    5.9115    6.4807   -0.3643 H   0  0  0  0  0
    6.5865    6.4075   -1.9118 H   0  0  0  0  0
    0.6202    3.0179    1.3114 H   0  0  0  0  0
    0.4141    1.2797    1.2370 H   0  0  0  0  0
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   -4.5856    3.9895   -1.0917 H   0  0  0  0  0
   -3.2356    1.5656   -1.5154 H   0  0  0  0  0
   -2.6566    3.1646   -2.0077 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3287813

>  <PubChem CID>
90644577

>  <Formula>
C18H21BrN2OS2

>  <Molecular Weight>
425.403000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N=C(C2=CC=C(S2)Br)N)CSC3CCCC3

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N=C(C2=CC=C(S2)Br)N)CSC3CCCC3

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

>  <InChI Key>
YIFZOCGGXONSPD-UHFFFAOYSA-N

