
 CHEMBL3287819

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.8588   -1.5832    0.3482 C   0  0  0  0  0
    2.2455   -0.3131    0.5235 O   0  0  0  0  0
    3.0361    0.7977    0.3927 C   0  0  0  0  0
    2.3795    2.0371    0.4786 C   0  0  0  0  0
    3.1313    3.2171    0.3174 C   0  0  0  0  0
    4.5136    3.1924    0.1132 C   0  0  0  0  0
    5.1567    1.9593    0.0912 C   0  0  0  0  0
    4.4229    0.7690    0.2014 C   0  0  0  0  0
    5.1692    4.4252    0.0736 N   0  0  0  0  0
    6.0449    4.8222   -0.8058 C   0  0  0  0  0
    6.5584    4.0822   -1.9918 C   0  0  0  0  0
    5.7305    3.3288   -2.8116 C   0  0  0  0  0
    6.1608    2.6557   -3.9121 N   0  0  0  0  0
    7.4714    2.7629   -4.2188 C   0  0  0  0  0
    8.3738    3.5101   -3.4807 C   0  0  0  0  0
    7.9088    4.1760   -2.3482 C   0  0  0  0  0
    6.5177    6.0886   -0.5716 N   0  0  0  0  0
    0.9005    2.1508    0.7708 C   0  0  0  0  0
    0.6019    2.8258    2.4459 S   0  0  0  0  0
   -1.2205    2.7945    2.4624 C   0  0  0  0  0
   -1.7699    1.3626    2.4738 C   0  0  0  0  0
   -2.9541    1.4094    3.4276 C   0  0  0  0  0
   -2.4817    2.3650    4.5082 C   0  0  0  0  0
   -1.7809    3.4696    3.7261 C   0  0  0  0  0
    2.0811   -2.3458    0.4554 H   0  0  0  0  0
    3.6136   -1.7703    1.1190 H   0  0  0  0  0
    3.2852   -1.6807   -0.6549 H   0  0  0  0  0
    2.6391    4.1849    0.3938 H   0  0  0  0  0
    6.2372    1.9075   -0.0064 H   0  0  0  0  0
    4.9725   -0.1652    0.1555 H   0  0  0  0  0
    4.6652    3.2420   -2.6215 H   0  0  0  0  0
    7.7881    2.2177   -5.1039 H   0  0  0  0  0
    9.4150    3.5717   -3.7782 H   0  0  0  0  0
    8.6094    4.7504   -1.7512 H   0  0  0  0  0
    6.2742    6.4299    0.3534 H   0  0  0  0  0
    7.4287    6.3677   -0.9022 H   0  0  0  0  0
    0.4009    1.1822    0.6843 H   0  0  0  0  0
    0.4415    2.8149    0.0296 H   0  0  0  0  0
   -1.5782    3.3411    1.5822 H   0  0  0  0  0
   -1.0348    0.6424    2.8546 H   0  0  0  0  0
   -2.0715    1.0326    1.4746 H   0  0  0  0  0
   -3.8374    1.8127    2.9188 H   0  0  0  0  0
   -3.2057    0.4219    3.8248 H   0  0  0  0  0
   -3.3060    2.7463    5.1176 H   0  0  0  0  0
   -1.7678    1.8638    5.1726 H   0  0  0  0  0
   -2.5250    4.2196    3.4279 H   0  0  0  0  0
   -1.0375    3.9877    4.3410 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
 14 15  1  0  0  0
 14 32  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
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 22 23  1  0  0  0
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 22 43  1  0  0  0
 23 24  1  0  0  0
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 24 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287819

>  <PubChem CID>
90644583

>  <Formula>
C19H23N3OS

>  <Molecular Weight>
341.473000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C19H23N3OS/c1-23-18-9-8-16(22-19(20)14-5-4-10-21-12-14)11-15(18)13-24-17-6-2-3-7-17/h4-5,8-12,17H,2-3,6-7,13H2,1H3,(H2,20,22)

>  <InChI Key>
YBUAAZCBBZGPCT-UHFFFAOYSA-N

