
 CHEMBL3287816

 44 45  0  0  0  0  0  0  0  0999 V2000
    1.6890    5.6312    0.3885 C   0  0  0  0  0
    1.4658    4.3940    1.2421 C   0  0  0  0  0
    2.3609    3.2552    0.7808 C   0  0  0  0  0
    1.9913    2.2082    0.1010 N   0  0  0  0  0
    0.6655    2.0018   -0.3026 C   0  0  0  0  0
   -0.0115    0.8668    0.1493 C   0  0  0  0  0
   -1.2921    0.5316   -0.3353 C   0  0  0  0  0
   -1.9287    1.3955   -1.2455 C   0  0  0  0  0
   -1.2496    2.5281   -1.7024 C   0  0  0  0  0
    0.0471    2.8054   -1.2598 C   0  0  0  0  0
   -3.1819    1.0235   -1.6559 O   0  0  0  0  0
   -3.8629    1.8931   -2.5505 C   0  0  0  0  0
   -1.9013   -0.7919    0.0592 C   0  0  0  0  0
   -2.8084   -0.7508    1.6320 S   0  0  0  0  0
   -3.4449   -2.4581    1.6113 C   0  0  0  0  0
   -2.3546   -3.5159    1.7528 C   0  0  0  0  0
   -3.1155   -4.7737    2.1616 C   0  0  0  0  0
   -4.3935   -4.2894    2.8460 C   0  0  0  0  0
   -4.3481   -2.7627    2.8029 C   0  0  0  0  0
    3.6873    3.3323    1.1140 N   0  0  0  0  0
    2.7228    5.9876    0.4697 H   0  0  0  0  0
    1.0253    6.4425    0.7078 H   0  0  0  0  0
    1.4985    5.4333   -0.6708 H   0  0  0  0  0
    0.4128    4.1051    1.2318 H   0  0  0  0  0
    1.7186    4.6278    2.2842 H   0  0  0  0  0
    0.4923    0.2066    0.8524 H   0  0  0  0  0
   -1.6844    3.1999   -2.4351 H   0  0  0  0  0
    0.5835    3.6468   -1.6835 H   0  0  0  0  0
   -4.8565    1.4724   -2.7350 H   0  0  0  0  0
   -3.3429    1.9499   -3.5128 H   0  0  0  0  0
   -3.9997    2.8884   -2.1137 H   0  0  0  0  0
   -1.0955   -1.5293    0.1372 H   0  0  0  0  0
   -2.5679   -1.1551   -0.7309 H   0  0  0  0  0
   -4.0094   -2.6144    0.6836 H   0  0  0  0  0
   -1.6412   -3.2511    2.5434 H   0  0  0  0  0
   -1.7927   -3.6771    0.8281 H   0  0  0  0  0
   -3.3706   -5.3671    1.2764 H   0  0  0  0  0
   -2.5133   -5.4083    2.8189 H   0  0  0  0  0
   -5.2692   -4.6625    2.3013 H   0  0  0  0  0
   -4.4675   -4.6575    3.8750 H   0  0  0  0  0
   -5.3500   -2.3333    2.6929 H   0  0  0  0  0
   -3.9189   -2.3885    3.7402 H   0  0  0  0  0
    3.9199    3.8138    1.9734 H   0  0  0  0  0
    4.1639    2.4436    0.9966 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3 20  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287816

>  <PubChem CID>
90644580

>  <Formula>
C16H24N2OS

>  <Molecular Weight>
292.441000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(=NC1=CC(=C(C=C1)OC)CSC2CCCC2)N

>  <Isomeric SMILES>
CCC(=NC1=CC(=C(C=C1)OC)CSC2CCCC2)N

>  <InChI Std. ID>
InChI=1S/C16H24N2OS/c1-3-16(17)18-13-8-9-15(19-2)12(10-13)11-20-14-6-4-5-7-14/h8-10,14H,3-7,11H2,1-2H3,(H2,17,18)

>  <InChI Key>
MUILTTUKMMSJIM-UHFFFAOYSA-N

