
 CHEMBL3287818

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.8908   -1.6556    0.0067 C   0  0  0  0  0
    2.3003   -0.4129    0.3612 O   0  0  0  0  0
    3.0787    0.7094    0.2666 C   0  0  0  0  0
    2.4309    1.9296    0.5147 C   0  0  0  0  0
    3.1644    3.1259    0.4052 C   0  0  0  0  0
    4.5338    3.1314    0.1203 C   0  0  0  0  0
    5.1763    1.9071   -0.0468 C   0  0  0  0  0
    4.4514    0.7071   -0.0096 C   0  0  0  0  0
    5.1852    4.3646    0.1768 N   0  0  0  0  0
    6.0571    4.8499   -0.6632 C   0  0  0  0  0
    6.5781    4.2313   -1.9210 C   0  0  0  0  0
    7.9203    4.4148   -2.2695 C   0  0  0  0  0
    8.3767    3.8572   -3.4505 C   0  0  0  0  0
    7.6023    3.1327   -4.2810 N   0  0  0  0  0
    6.3073    2.9785   -3.9285 C   0  0  0  0  0
    5.7489    3.5171   -2.7816 C   0  0  0  0  0
    6.5158    6.0925   -0.3065 N   0  0  0  0  0
    0.9954    1.9935    0.9782 C   0  0  0  0  0
   -0.1858    2.3743   -0.3505 S   0  0  0  0  0
   -1.7213    2.3627    0.6455 C   0  0  0  0  0
   -1.7526    3.5043    1.6725 C   0  0  0  0  0
   -3.1830    4.0216    1.6446 C   0  0  0  0  0
   -3.5621    3.8934    0.1803 C   0  0  0  0  0
   -2.9769    2.5447   -0.2212 C   0  0  0  0  0
    2.1113   -2.4220    0.0602 H   0  0  0  0  0
    3.6765   -1.9308    0.7171 H   0  0  0  0  0
    3.2706   -1.6391   -1.0201 H   0  0  0  0  0
    2.6734    4.0794    0.5914 H   0  0  0  0  0
    6.2511    1.8718   -0.2004 H   0  0  0  0  0
    4.9989   -0.2158   -0.1665 H   0  0  0  0  0
    8.6101    4.9652   -1.6430 H   0  0  0  0  0
    9.4087    3.9817   -3.7679 H   0  0  0  0  0
    5.7086    2.3910   -4.6187 H   0  0  0  0  0
    4.6929    3.3799   -2.5794 H   0  0  0  0  0
    6.2633    6.3396    0.6449 H   0  0  0  0  0
    7.4278    6.4082   -0.5978 H   0  0  0  0  0
    0.9224    2.7665    1.7520 H   0  0  0  0  0
    0.7003    1.0556    1.4601 H   0  0  0  0  0
   -1.7819    1.3909    1.1495 H   0  0  0  0  0
   -1.0744    4.3226    1.4001 H   0  0  0  0  0
   -1.4721    3.1602    2.6736 H   0  0  0  0  0
   -3.8288    3.3899    2.2655 H   0  0  0  0  0
   -3.2582    5.0510    2.0069 H   0  0  0  0  0
   -4.6438    3.9402    0.0254 H   0  0  0  0  0
   -3.0961    4.6951   -0.4043 H   0  0  0  0  0
   -3.7000    1.7584    0.0349 H   0  0  0  0  0
   -2.8053    2.4803   -1.2999 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287818

>  <PubChem CID>
90644582

>  <Formula>
C19H23N3OS

>  <Molecular Weight>
341.473000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C19H23N3OS/c1-23-18-7-6-16(22-19(20)14-8-10-21-11-9-14)12-15(18)13-24-17-4-2-3-5-17/h6-12,17H,2-5,13H2,1H3,(H2,20,22)

>  <InChI Key>
HNJFTSSAXBPOND-UHFFFAOYSA-N

