
 CHEMBL3287830

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.4825   -1.1536    1.5143 C   0  0  0  0  0
    1.9247    0.0550    1.0131 O   0  0  0  0  0
    2.7964    1.0633    0.6943 C   0  0  0  0  0
    2.2142    2.2324    0.1781 C   0  0  0  0  0
    3.0440    3.3068   -0.1893 C   0  0  0  0  0
    4.4327    3.2334   -0.0684 C   0  0  0  0  0
    4.9937    2.0876    0.4920 C   0  0  0  0  0
    4.1856    1.0023    0.8551 C   0  0  0  0  0
    5.1815    4.3521   -0.4407 N   0  0  0  0  0
    6.1407    4.3490   -1.3248 C   0  0  0  0  0
    6.6404    3.2006   -2.1452 C   0  0  0  0  0
    5.7876    2.2422   -2.6993 C   0  0  0  0  0
    6.3126    1.1879   -3.4517 C   0  0  0  0  0
    7.6856    1.1071   -3.6829 C   0  0  0  0  0
    8.5392    2.0774   -3.1627 C   0  0  0  0  0
    8.0191    3.1196   -2.3940 C   0  0  0  0  0
    6.7446    5.5695   -1.5144 N   0  0  0  0  0
    0.7200    2.3939    0.0537 C   0  0  0  0  0
   -0.0165    3.0515    1.5881 S   0  0  0  0  0
    0.4034    4.4844    1.7463 O   0  0  0  0  0
   -1.7417    3.0418    1.0225 C   0  0  0  0  0
   -2.6848    3.5202    2.1228 C   0  0  0  0  0
   -3.9347    3.9108    1.3528 C   0  0  0  0  0
   -3.3928    4.6059    0.1126 C   0  0  0  0  0
   -2.0218    3.9817   -0.1535 C   0  0  0  0  0
    2.9818   -0.9874    2.4742 H   0  0  0  0  0
    3.1614   -1.6094    0.7858 H   0  0  0  0  0
    1.6597   -1.8550    1.6835 H   0  0  0  0  0
    2.6048    4.2325   -0.5568 H   0  0  0  0  0
    6.0686    2.0338    0.6439 H   0  0  0  0  0
    4.6774    0.1297    1.2710 H   0  0  0  0  0
    4.7132    2.3020   -2.5566 H   0  0  0  0  0
    5.6482    0.4307   -3.8599 H   0  0  0  0  0
    8.0894    0.2882   -4.2726 H   0  0  0  0  0
    9.6088    2.0205   -3.3492 H   0  0  0  0  0
    8.6966    3.8613   -1.9776 H   0  0  0  0  0
    6.1984    6.3075   -1.0784 H   0  0  0  0  0
    6.9932    5.7859   -2.4727 H   0  0  0  0  0
    0.2406    1.4390   -0.1859 H   0  0  0  0  0
    0.4915    3.0789   -0.7696 H   0  0  0  0  0
   -1.9998    2.0119    0.7475 H   0  0  0  0  0
   -2.2843    4.3941    2.6518 H   0  0  0  0  0
   -2.8858    2.7423    2.8662 H   0  0  0  0  0
   -4.4979    3.0151    1.0663 H   0  0  0  0  0
   -4.5977    4.5586    1.9336 H   0  0  0  0  0
   -4.0669    4.4953   -0.7425 H   0  0  0  0  0
   -3.2764    5.6793    0.3037 H   0  0  0  0  0
   -2.0278    3.4217   -1.0956 H   0  0  0  0  0
   -1.2747    4.7760   -0.2613 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 18  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 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 32  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 36  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 21  1  0  0  0
 19 20  2  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
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 25 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287830

>  <PubChem CID>
90644588

>  <Formula>
C20H24N2O2S

>  <Molecular Weight>
356.484000

>  <IUPAC Name>
N'-[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]benzenecarboximidamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N=C(C2=CC=CC=C2)N)CS(=O)C3CCCC3

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N=C(C2=CC=CC=C2)N)CS(=O)C3CCCC3

>  <InChI Std. ID>
InChI=1S/C20H24N2O2S/c1-24-19-12-11-17(22-20(21)15-7-3-2-4-8-15)13-16(19)14-25(23)18-9-5-6-10-18/h2-4,7-8,11-13,18H,5-6,9-10,14H2,1H3,(H2,21,22)

>  <InChI Key>
QHFZIPSASAAIHW-UHFFFAOYSA-N

