
 CHEMBL2113689

 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.5091   -0.9466    0.9253 C   0  0  0  0  0
    0.8730   -0.8139    0.7831 C   0  0  0  0  0
    1.4258   -0.2849   -0.3945 C   0  0  0  0  0
    0.5644    0.1101   -1.4292 C   0  0  0  0  0
   -0.8182   -0.0232   -1.2802 C   0  0  0  0  0
   -1.3580   -0.5492   -0.1070 C   0  0  0  0  0
   -2.0835    0.5745   -2.8188 I   0  0  0  0  0
    2.9238   -0.1214   -0.5284 C   0  0  0  0  0
    3.5639   -1.4167   -0.4281 N   0  0  0  0  0
    4.9563   -1.4142   -0.5178 C   0  0  0  0  0
    5.6797   -0.3293   -0.1303 N   0  0  0  0  0
    7.0285   -0.3910   -0.1823 C   0  0  0  0  0
    7.8060   -1.4162   -0.5844 N   0  0  0  0  0
    7.0514   -2.4590   -0.9656 C   0  0  0  0  0
    5.6684   -2.5399   -0.9782 C   0  0  0  0  0
    5.2558   -3.7681   -1.4601 N   0  0  0  0  0
    6.3697   -4.4268   -1.7043 C   0  0  0  0  0
    7.4771   -3.6797   -1.4082 N   0  0  0  0  0
    8.8482   -4.1218   -1.4822 C   0  0  0  0  0
    9.5299   -3.7174   -2.7811 C   0  0  0  0  0
   10.8700   -4.2001   -2.8026 O   0  0  0  0  0
   -0.9223   -1.3597    1.8419 H   0  0  0  0  0
    1.5287   -1.1288    1.5937 H   0  0  0  0  0
    0.9770    0.5236   -2.3466 H   0  0  0  0  0
   -2.4322   -0.6556    0.0177 H   0  0  0  0  0
    3.2599    0.5568    0.2662 H   0  0  0  0  0
    3.1658    0.3462   -1.4908 H   0  0  0  0  0
    3.1636   -2.1545   -1.0029 H   0  0  0  0  0
    7.5523    0.5026    0.1457 H   0  0  0  0  0
    6.4297   -5.4394   -2.0840 H   0  0  0  0  0
    8.8654   -5.2119   -1.3640 H   0  0  0  0  0
    9.3893   -3.7150   -0.6195 H   0  0  0  0  0
    9.5465   -2.6305   -2.9133 H   0  0  0  0  0
    9.0069   -4.1489   -3.6409 H   0  0  0  0  0
   11.3924   -3.6500   -2.1918 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  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 29  1  0  0  0
 13 14  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113689

>  <PubChem CID>
10092058

>  <Formula>
C14H14IN5O

>  <Molecular Weight>
395.204000

>  <IUPAC Name>
2-[6-[(3-iodophenyl)methylamino]purin-9-yl]ethanol

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC(=C1)I)CNC2=NC=NC3=C2N=CN3CCO

>  <Isomeric SMILES>
C1=CC(=CC(=C1)I)CNC2=NC=NC3=C2N=CN3CCO

>  <InChI Std. ID>
InChI=1S/C14H14IN5O/c15-11-3-1-2-10(6-11)7-16-13-12-14(18-8-17-13)20(4-5-21)9-19-12/h1-3,6,8-9,21H,4-5,7H2,(H,16,17,18)

>  <InChI Key>
DNQAXYGECDSJRS-UHFFFAOYSA-N

