
 CHEMBL3287815

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.6923   -0.7888    1.7216 C   0  0  0  0  0
    1.3112    0.0766    0.6594 O   0  0  0  0  0
    2.1628    1.1044    0.3476 C   0  0  0  0  0
    1.6616    2.0831   -0.5306 C   0  0  0  0  0
    2.4843    3.1758   -0.8730 C   0  0  0  0  0
    3.7805    3.2989   -0.3724 C   0  0  0  0  0
    4.2531    2.3320    0.5127 C   0  0  0  0  0
    3.4613    1.2311    0.8541 C   0  0  0  0  0
    4.5252    4.4424   -0.6757 N   0  0  0  0  0
    5.5470    4.4017   -1.4857 C   0  0  0  0  0
    6.1086    3.1572   -2.1714 C   0  0  0  0  0
    5.7011    3.0375   -3.6195 C   0  0  0  0  0
    6.4685    3.6313   -4.6320 C   0  0  0  0  0
    6.0936    3.5052   -5.9713 C   0  0  0  0  0
    4.9469    2.7899   -6.3104 C   0  0  0  0  0
    4.1722    2.2042   -5.3121 C   0  0  0  0  0
    4.5461    2.3276   -3.9735 C   0  0  0  0  0
    6.1774    5.5977   -1.7185 N   0  0  0  0  0
    0.2330    2.0539   -1.0256 C   0  0  0  0  0
    0.0980    1.9884   -2.8437 S   0  0  0  0  0
   -1.7170    2.0853   -3.0015 C   0  0  0  0  0
   -2.3056    3.3835   -2.4435 C   0  0  0  0  0
   -3.5742    3.5800   -3.2571 C   0  0  0  0  0
   -3.1347    3.2030   -4.6606 C   0  0  0  0  0
   -2.1728    2.0302   -4.4689 C   0  0  0  0  0
    0.8591   -1.4736    1.9091 H   0  0  0  0  0
    1.8748   -0.2285    2.6454 H   0  0  0  0  0
    2.5630   -1.3922    1.4444 H   0  0  0  0  0
    2.1066    3.9596   -1.5272 H   0  0  0  0  0
    5.2443    2.4373    0.9444 H   0  0  0  0  0
    3.8853    0.4981    1.5314 H   0  0  0  0  0
    5.8397    2.2424   -1.6382 H   0  0  0  0  0
    7.2041    3.2079   -2.1117 H   0  0  0  0  0
    7.3650    4.1946   -4.3860 H   0  0  0  0  0
    6.6955    3.9671   -6.7494 H   0  0  0  0  0
    4.6542    2.6925   -7.3521 H   0  0  0  0  0
    3.2728    1.6515   -5.5708 H   0  0  0  0  0
    3.9275    1.8621   -3.2088 H   0  0  0  0  0
    5.9008    6.3277   -1.0714 H   0  0  0  0  0
    7.1560    5.5879   -1.9719 H   0  0  0  0  0
   -0.2613    2.9568   -0.6518 H   0  0  0  0  0
   -0.3181    1.1980   -0.6262 H   0  0  0  0  0
   -2.1463    1.2260   -2.4721 H   0  0  0  0  0
   -1.6339    4.2367   -2.6025 H   0  0  0  0  0
   -2.5250    3.3156   -1.3731 H   0  0  0  0  0
   -4.3613    2.9021   -2.9072 H   0  0  0  0  0
   -3.9512    4.6050   -3.1990 H   0  0  0  0  0
   -3.9800    2.9465   -5.3062 H   0  0  0  0  0
   -2.6029    4.0442   -5.1222 H   0  0  0  0  0
   -2.7016    1.0867   -4.6505 H   0  0  0  0  0
   -1.3570    2.0860   -5.1976 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 19  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
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 17 38  1  0  0  0
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 18 40  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3287815

>  <PubChem CID>
90644579

>  <Formula>
C21H26N2OS

>  <Molecular Weight>
354.512000

>  <IUPAC Name>
N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-2-phenylethanimidamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N=C(CC2=CC=CC=C2)N)CSC3CCCC3

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N=C(CC2=CC=CC=C2)N)CSC3CCCC3

>  <InChI Std. ID>
InChI=1S/C21H26N2OS/c1-24-20-12-11-18(14-17(20)15-25-19-9-5-6-10-19)23-21(22)13-16-7-3-2-4-8-16/h2-4,7-8,11-12,14,19H,5-6,9-10,13,15H2,1H3,(H2,22,23)

>  <InChI Key>
FZLSOKNZWMSLFG-UHFFFAOYSA-N

