
 CHEMBL3287829

 45 47  0  0  0  0  0  0  0  0999 V2000
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    7.5913    4.5493   -5.6541 C   0  0  0  0  0
    6.5567    3.9325   -4.7246 C   0  0  0  0  0
    7.3303    2.8585   -3.9520 C   0  0  0  0  0
    8.8143    3.2580   -4.0551 C   0  0  0  0  0
    6.8300    2.7106   -2.2032 S   0  0  0  0  0
    5.0470    2.3948   -2.3782 C   0  0  0  0  0
    4.6124    1.1179   -3.0710 C   0  0  0  0  0
    3.3248    1.0400   -3.6415 C   0  0  0  0  0
    2.8377   -0.1880   -4.0989 C   0  0  0  0  0
    3.6397   -1.3352   -4.0459 C   0  0  0  0  0
    4.9499   -1.2645   -3.5779 C   0  0  0  0  0
    5.4008   -0.0498   -3.0511 C   0  0  0  0  0
    5.8043   -2.3674   -3.4620 N   0  0  0  0  0
    6.0366   -3.2787   -4.3684 C   0  0  0  0  0
    5.5072   -3.3121   -5.7277 C   0  0  0  0  0
    5.2743   -2.2943   -6.6328 C   0  0  0  0  0
    4.7306   -2.7676   -7.8651 C   0  0  0  0  0
    4.5942   -4.1357   -7.8768 C   0  0  0  0  0
    5.1220   -4.8435   -6.4146 S   0  0  0  0  0
    6.9035   -4.2548   -3.9281 N   0  0  0  0  0
    2.6046    2.2043   -3.6526 O   0  0  0  0  0
    1.5516    2.3194   -4.5962 C   0  0  0  0  0
    0.4587    1.6552   -4.1708 F   0  0  0  0  0
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    6.1640    4.7133   -4.0625 H   0  0  0  0  0
    5.7149    3.5097   -5.2830 H   0  0  0  0  0
    7.2018    1.8805   -4.4291 H   0  0  0  0  0
    9.3434    3.3214   -3.0982 H   0  0  0  0  0
    9.3425    2.5123   -4.6621 H   0  0  0  0  0
    4.6166    3.2724   -2.8688 H   0  0  0  0  0
    4.6329    2.3695   -1.3636 H   0  0  0  0  0
    1.8262   -0.3021   -4.4787 H   0  0  0  0  0
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    5.4764   -1.2515   -6.4247 H   0  0  0  0  0
    4.4577   -2.1373   -8.7019 H   0  0  0  0  0
    4.2153   -4.7622   -8.6758 H   0  0  0  0  0
    7.4209   -3.9527   -3.1090 H   0  0  0  0  0
    7.4718   -4.6867   -4.6458 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3287829

>  <PubChem CID>
90644587

>  <Formula>
C18H19F3N2OS2

>  <Molecular Weight>
400.478000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC(C1)SCC2=C(C=CC(=C2)N=C(C3=CC=CS3)N)OC(F)(F)F

>  <Isomeric SMILES>
C1CCC(C1)SCC2=C(C=CC(=C2)N=C(C3=CC=CS3)N)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C18H19F3N2OS2/c19-18(20,21)24-15-8-7-13(23-17(22)16-6-3-9-25-16)10-12(15)11-26-14-4-1-2-5-14/h3,6-10,14H,1-2,4-5,11H2,(H2,22,23)

>  <InChI Key>
LRKLBIWVBTXVDV-UHFFFAOYSA-N

