
 CHEMBL3287826

 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.9960   -0.3705    3.1353 C   0  0  0  0  0
    0.4274   -0.1138    2.7229 C   0  0  0  0  0
    0.7764    0.2360    1.4022 C   0  0  0  0  0
    2.1411    0.3970    1.0748 C   0  0  0  0  0
    3.1470    0.2834    2.0349 C   0  0  0  0  0
    2.7809   -0.0474    3.3387 C   0  0  0  0  0
    1.4419   -0.2464    3.6819 C   0  0  0  0  0
    4.5130    0.3334    1.7383 N   0  0  0  0  0
    5.1257    1.2528    1.0420 C   0  0  0  0  0
    4.5259    2.4637    0.4855 C   0  0  0  0  0
    3.5584    3.3076    0.9972 C   0  0  0  0  0
    3.2572    4.3934    0.1212 C   0  0  0  0  0
    4.0205    4.3603   -1.0234 C   0  0  0  0  0
    5.0904    3.0318   -1.0395 S   0  0  0  0  0
    6.4581    0.9700    0.8458 N   0  0  0  0  0
   -0.2496    0.4429    0.3108 C   0  0  0  0  0
   -0.2273   -0.9071   -0.9102 S   0  0  0  0  0
   -1.4038   -0.2244   -2.1133 C   0  0  0  0  0
   -1.5138   -1.1152   -3.3466 C   0  0  0  0  0
   -2.8065   -0.6357   -3.9878 C   0  0  0  0  0
   -3.7363   -0.3478   -2.8136 C   0  0  0  0  0
   -2.8383   -0.1515   -1.5896 C   0  0  0  0  0
   -1.5913    0.5434    3.0441 H   0  0  0  0  0
   -1.0599   -0.7031    4.1775 H   0  0  0  0  0
   -1.4349   -1.1611    2.5165 H   0  0  0  0  0
    2.4157    0.5991    0.0419 H   0  0  0  0  0
    3.5550   -0.1870    4.0894 H   0  0  0  0  0
    1.2028   -0.5304    4.7046 H   0  0  0  0  0
    3.0859    3.1567    1.9590 H   0  0  0  0  0
    2.5233    5.1646    0.3277 H   0  0  0  0  0
    4.0073    5.0593   -1.8504 H   0  0  0  0  0
    6.6504   -0.0086    1.0260 H   0  0  0  0  0
    6.8427    1.3137   -0.0245 H   0  0  0  0  0
   -0.0359    1.3926   -0.1925 H   0  0  0  0  0
   -1.2572    0.5287    0.7245 H   0  0  0  0  0
   -1.0641    0.7728   -2.4204 H   0  0  0  0  0
   -1.6071   -2.1751   -3.0780 H   0  0  0  0  0
   -0.6601   -1.0037   -4.0224 H   0  0  0  0  0
   -2.6254    0.2866   -4.5525 H   0  0  0  0  0
   -3.2265   -1.3738   -4.6771 H   0  0  0  0  0
   -4.3545    0.5348   -3.0078 H   0  0  0  0  0
   -4.4143   -1.1918   -2.6448 H   0  0  0  0  0
   -3.0386    0.8083   -1.1015 H   0  0  0  0  0
   -3.0522   -0.9415   -0.8598 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 15 32  1  0  0  0
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 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
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 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
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 20 21  1  0  0  0
 20 39  1  0  0  0
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 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287826

>  <PubChem CID>
90644566

>  <Formula>
C18H22N2S2

>  <Molecular Weight>
330.508000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=C(C=C1)N=C(C2=CC=CS2)N)CSC3CCCC3

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)N=C(C2=CC=CS2)N)CSC3CCCC3

>  <InChI Std. ID>
InChI=1S/C18H22N2S2/c1-13-8-9-15(20-18(19)17-7-4-10-21-17)11-14(13)12-22-16-5-2-3-6-16/h4,7-11,16H,2-3,5-6,12H2,1H3,(H2,19,20)

>  <InChI Key>
PLOKDSGGBORVEF-UHFFFAOYSA-N

