
 CHEMBL47437

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.6259    1.7310    0.7667 C   0  0  0  0  0
    1.0784    3.1221    0.3531 C   0  0  0  0  0
    2.5966    3.1892    0.1853 C   0  0  0  0  0
    2.9742    4.5278   -0.2378 N   0  0  0  0  0
    4.3446    4.7384   -0.3420 C   0  0  0  0  0
    4.7360    6.0149   -0.1663 N   0  0  0  0  0
    6.0599    6.1682   -0.3097 C   0  0  0  0  0
    6.9873    5.1838   -0.5852 C   0  0  0  0  0
    6.4876    3.8863   -0.7071 C   0  0  0  0  0
    5.1570    3.6929   -0.5935 N   0  0  0  0  0
    7.4013    2.8519   -0.9326 N   0  0  0  0  0
    7.1159    1.5069   -0.8990 C   0  0  0  0  0
    6.0449    0.9813   -0.6286 O   0  0  0  0  0
    8.2944    0.6308   -1.1548 C   0  0  0  0  0
    9.2678    0.9727   -2.1024 C   0  0  0  0  0
   10.3722    0.1395   -2.2810 C   0  0  0  0  0
   10.5095   -1.0306   -1.5324 C   0  0  0  0  0
    9.5272   -1.3798   -0.6047 C   0  0  0  0  0
    8.4177   -0.5543   -0.4194 C   0  0  0  0  0
   11.8293    0.6474   -3.6759 I   0  0  0  0  0
    8.2638    5.7046   -0.6587 N   0  0  0  0  0
    8.1069    6.9926   -0.4276 C   0  0  0  0  0
    6.7952    7.3142   -0.2031 N   0  0  0  0  0
    6.2763    8.6187    0.1120 C   0  0  0  0  0
   -0.4605    1.7079    0.8962 H   0  0  0  0  0
    1.0877    1.4332    1.7135 H   0  0  0  0  0
    0.8931    0.9901    0.0063 H   0  0  0  0  0
    0.7539    3.8483    1.1081 H   0  0  0  0  0
    0.5851    3.3999   -0.5861 H   0  0  0  0  0
    2.9038    2.4488   -0.5640 H   0  0  0  0  0
    3.0786    2.9373    1.1387 H   0  0  0  0  0
    2.5980    5.2946    0.3059 H   0  0  0  0  0
    8.3632    3.1609   -1.0067 H   0  0  0  0  0
    9.1551    1.8677   -2.7086 H   0  0  0  0  0
   11.3696   -1.6825   -1.6657 H   0  0  0  0  0
    9.6255   -2.2948   -0.0253 H   0  0  0  0  0
    7.6528   -0.8285    0.3055 H   0  0  0  0  0
    8.9026    7.7275   -0.4055 H   0  0  0  0  0
    7.0993    9.3358    0.1676 H   0  0  0  0  0
    5.7684    8.5665    1.0784 H   0  0  0  0  0
    5.5777    8.9153   -0.6742 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
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
 24 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL47437

>  <PubChem CID>
44293174

>  <Formula>
C16H17IN6O

>  <Molecular Weight>
436.257000

>  <IUPAC Name>
3-iodo-N-[9-methyl-2-(propylamino)purin-6-yl]benzamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCNC1=NC2=C(C(=N1)NC(=O)C3=CC(=CC=C3)I)N=CN2C

>  <Isomeric SMILES>
CCCNC1=NC2=C(C(=N1)NC(=O)C3=CC(=CC=C3)I)N=CN2C

>  <InChI Std. ID>
InChI=1S/C16H17IN6O/c1-3-7-18-16-21-13(12-14(22-16)23(2)9-19-12)20-15(24)10-5-4-6-11(17)8-10/h4-6,8-9H,3,7H2,1-2H3,(H2,18,20,21,22,24)

>  <InChI Key>
FORRQBUVICVFDG-UHFFFAOYSA-N

