
 CHEMBL3287828

 41 43  0  0  0  0  0  0  0  0999 V2000
    9.1201    1.4248    3.2003 C   0  0  0  0  0
    9.3224    2.7089    2.4165 C   0  0  0  0  0
    8.2300    2.6607    1.3535 C   0  0  0  0  0
    7.9941    1.1694    1.0687 C   0  0  0  0  0
    8.8305    0.4080    2.1071 C   0  0  0  0  0
    6.2304    0.7003    1.2178 S   0  0  0  0  0
    5.5132    1.6481   -0.1693 C   0  0  0  0  0
    6.0605    1.3409   -1.5463 C   0  0  0  0  0
    6.1563    2.3269   -2.5429 C   0  0  0  0  0
    6.5811    2.0014   -3.8362 C   0  0  0  0  0
    6.9104    0.6835   -4.1618 C   0  0  0  0  0
    6.8402   -0.3169   -3.1940 C   0  0  0  0  0
    6.3871    0.0177   -1.9138 C   0  0  0  0  0
    7.0530   -1.6666   -3.4749 N   0  0  0  0  0
    8.1321   -2.1860   -3.9995 C   0  0  0  0  0
    9.3679   -1.4793   -4.3259 C   0  0  0  0  0
    9.9941   -0.4092   -3.7131 C   0  0  0  0  0
   11.2196   -0.0441   -4.3531 C   0  0  0  0  0
   11.5039   -0.8572   -5.4254 C   0  0  0  0  0
   10.3057   -2.0487   -5.6558 S   0  0  0  0  0
    8.0164   -3.5407   -4.2057 N   0  0  0  0  0
    5.7209    3.9745   -2.2526 Cl  0  0  0  0  0
    9.9980    1.1564    3.7946 H   0  0  0  0  0
    8.2606    1.5174    3.8744 H   0  0  0  0  0
   10.3100    2.7106    1.9404 H   0  0  0  0  0
    9.2471    3.5992    3.0472 H   0  0  0  0  0
    7.3346    3.1637    1.7365 H   0  0  0  0  0
    8.5412    3.1950    0.4494 H   0  0  0  0  0
    8.3450    0.8983    0.0684 H   0  0  0  0  0
    8.3635   -0.5018    2.4984 H   0  0  0  0  0
    9.7796    0.1054    1.6453 H   0  0  0  0  0
    5.6318    2.7017    0.0916 H   0  0  0  0  0
    4.4366    1.4440   -0.1817 H   0  0  0  0  0
    6.6340    2.7660   -4.6054 H   0  0  0  0  0
    7.1994    0.4381   -5.1804 H   0  0  0  0  0
    6.2636   -0.7939   -1.1976 H   0  0  0  0  0
    9.6040    0.0926   -2.8356 H   0  0  0  0  0
   11.8625    0.7685   -4.0359 H   0  0  0  0  0
   12.3608   -0.8140   -6.0820 H   0  0  0  0  0
    7.2540   -3.9357   -3.6677 H   0  0  0  0  0
    8.8821   -4.0635   -4.1536 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 29  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 15 21  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287828

>  <PubChem CID>
90644568

>  <Formula>
C17H19ClN2S2

>  <Molecular Weight>
350.923000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C17H19ClN2S2/c18-15-8-7-13(20-17(19)16-6-3-9-21-16)10-12(15)11-22-14-4-1-2-5-14/h3,6-10,14H,1-2,4-5,11H2,(H2,19,20)

>  <InChI Key>
DSJGZGZLLJYVLQ-UHFFFAOYSA-N

