
 CHEMBL2113704

 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.5370   -0.1571   -2.3856 C   0  0  0  0  0
    0.8230   -0.0633   -2.0886 C   0  0  0  0  0
    1.2540    0.1257   -0.7660 C   0  0  0  0  0
    0.2988    0.1933    0.2591 C   0  0  0  0  0
   -1.0607    0.1002   -0.0451 C   0  0  0  0  0
   -1.4819   -0.0716   -1.3637 C   0  0  0  0  0
   -2.4712    0.2160    1.4783 I   0  0  0  0  0
    2.7308    0.2063   -0.4544 C   0  0  0  0  0
    3.2265   -1.1177   -0.1408 N   0  0  0  0  0
    4.5976   -1.3011   -0.3304 C   0  0  0  0  0
    5.4674   -0.2629   -0.2061 N   0  0  0  0  0
    6.7847   -0.4892   -0.4053 C   0  0  0  0  0
    7.3957   -1.6432   -0.7410 N   0  0  0  0  0
    6.5019   -2.6392   -0.8447 C   0  0  0  0  0
    5.1309   -2.5621   -0.6629 C   0  0  0  0  0
    4.5398   -3.7931   -0.8742 N   0  0  0  0  0
    5.5399   -4.6076   -1.1373 C   0  0  0  0  0
    6.7397   -3.9483   -1.1591 N   0  0  0  0  0
    8.0318   -4.5362   -1.4338 C   0  0  0  0  0
    8.5161   -4.3206   -2.8732 C   0  0  0  0  0
    7.6346   -4.9549   -3.9539 C   0  0  0  0  0
    7.5316   -6.4112   -3.7949 C   0  0  0  0  0
    7.4490   -7.5566   -3.6240 N   0  0  0  0  0
   -0.8597   -0.2997   -3.4139 H   0  0  0  0  0
    1.5500   -0.1400   -2.8949 H   0  0  0  0  0
    0.6275    0.3133    1.2893 H   0  0  0  0  0
   -2.5379   -0.1462   -1.6094 H   0  0  0  0  0
    2.8950    0.8842    0.3925 H   0  0  0  0  0
    3.2430    0.6454   -1.3212 H   0  0  0  0  0
    2.7043   -1.8957   -0.5389 H   0  0  0  0  0
    7.4333    0.3738   -0.2827 H   0  0  0  0  0
    5.4491   -5.6708   -1.3271 H   0  0  0  0  0
    7.9784   -5.6016   -1.1841 H   0  0  0  0  0
    8.7474   -4.0862   -0.7351 H   0  0  0  0  0
    9.5329   -4.7255   -2.9560 H   0  0  0  0  0
    8.5904   -3.2448   -3.0763 H   0  0  0  0  0
    8.0670   -4.7308   -4.9364 H   0  0  0  0  0
    6.6361   -4.5046   -3.9447 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 15 16  1  0  0  0
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 17 32  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
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 22 23  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113704

>  <PubChem CID>
10024998

>  <Formula>
C16H15IN6

>  <Molecular Weight>
418.242000

>  <IUPAC Name>
4-[6-[(3-iodophenyl)methylamino]purin-9-yl]butanenitrile

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC(=C1)I)CNC2=NC=NC3=C2N=CN3CCCC#N

>  <Isomeric SMILES>
C1=CC(=CC(=C1)I)CNC2=NC=NC3=C2N=CN3CCCC#N

>  <InChI Std. ID>
InChI=1S/C16H15IN6/c17-13-5-3-4-12(8-13)9-19-15-14-16(21-10-20-15)23(11-22-14)7-2-1-6-18/h3-5,8,10-11H,1-2,7,9H2,(H,19,20,21)

>  <InChI Key>
APXSDGLADFOEDD-UHFFFAOYSA-N

