
 CHEMBL175444

 51 55  0  0  0  0  0  0  0  0999 V2000
    3.8874    5.3481   -3.1626 C   0  0  0  0  0
    4.9105    4.8549   -2.2752 N   0  0  0  0  0
    5.4971    3.6273   -2.4397 C   0  0  0  0  0
    5.2271    2.8105   -3.3059 O   0  0  0  0  0
    6.6165    3.3640   -1.4950 C   0  0  0  0  0
    6.3536    3.3658    0.0018 C   0  0  0  0  0
    6.6203    2.0649   -0.7061 C   0  0  0  0  0
    7.9910    1.4190   -0.8119 C   0  0  0  0  0
    8.6509    2.1499   -2.0126 C   0  0  0  0  0
    8.0124    3.5562   -2.0473 C   0  0  0  0  0
    8.7693    4.4554   -1.2333 O   0  0  0  0  0
   10.0712    2.1892   -1.9909 O   0  0  0  0  0
    8.6744    1.3892    0.4685 N   0  0  0  0  0
    9.5523    2.2978    0.9986 C   0  0  0  0  0
    9.9074    1.9977    2.2298 N   0  0  0  0  0
    9.2392    0.8289    2.5087 C   0  0  0  0  0
    8.4820    0.4206    1.4268 C   0  0  0  0  0
    7.7113   -0.6746    1.3465 N   0  0  0  0  0
    7.7573   -1.3906    2.4907 C   0  0  0  0  0
    8.4469   -1.1024    3.6195 N   0  0  0  0  0
    9.1997    0.0252    3.6617 C   0  0  0  0  0
    9.8920    0.3947    4.8157 N   0  0  0  0  0
   10.2827   -0.6863    5.6984 C   0  0  0  0  0
   11.0419   -0.1461    6.8944 C   0  0  0  0  0
   12.0927   -0.8929    7.4502 C   0  0  0  0  0
   12.7702   -0.4263    8.5779 C   0  0  0  0  0
   12.4123    0.7820    9.1714 C   0  0  0  0  0
   11.3613    1.5263    8.6390 C   0  0  0  0  0
   10.6749    1.0599    7.5157 C   0  0  0  0  0
   14.0540   -1.3575    9.2471 Cl  0  0  0  0  0
    6.6309   -3.1640    2.5220 I   0  0  0  0  0
    3.0408    5.6793   -2.5580 H   0  0  0  0  0
    3.5624    4.5823   -3.8719 H   0  0  0  0  0
    4.2958    6.2026   -3.7080 H   0  0  0  0  0
    5.2216    5.4538   -1.5231 H   0  0  0  0  0
    5.3392    3.5272    0.3568 H   0  0  0  0  0
    7.1006    3.7729    0.6729 H   0  0  0  0  0
    5.8047    1.3640   -0.8405 H   0  0  0  0  0
    7.8757    0.3668   -1.1071 H   0  0  0  0  0
    8.3462    1.6229   -2.9267 H   0  0  0  0  0
    8.0217    3.9524   -3.0677 H   0  0  0  0  0
    8.3241    5.3207   -1.2746 H   0  0  0  0  0
   10.3188    3.1076   -1.7619 H   0  0  0  0  0
    9.8991    3.1716    0.4665 H   0  0  0  0  0
   10.6275    1.0611    4.5867 H   0  0  0  0  0
   10.9212   -1.3922    5.1516 H   0  0  0  0  0
    9.4066   -1.2282    6.0752 H   0  0  0  0  0
   12.3818   -1.8429    7.0065 H   0  0  0  0  0
   12.9407    1.1440   10.0488 H   0  0  0  0  0
   11.0707    2.4668    9.1003 H   0  0  0  0  0
    9.8452    1.6457    7.1212 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
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 21 22  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL175444

>  <PubChem CID>
73345316

>  <Formula>
C20H20ClIN6O3

>  <Molecular Weight>
554.773000

>  <IUPAC Name>
(1R,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)I

>  <Isomeric SMILES>
CNC(=O)[C@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)I

>  <InChI Std. ID>
InChI=1S/C20H20ClIN6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20-/m1/s1

>  <InChI Key>
QCATUPVGQKLFCK-KZOVSVDNSA-N

