
 CHEMBL3970041

 54 59  0  0  0  0  0  0  0  0999 V2000
    4.4585    3.1722   -4.5123 C   0  0  0  0  0
    5.3823    2.8014   -3.4898 O   0  0  0  0  0
    6.6838    3.0279   -3.8035 C   0  0  0  0  0
    7.1065    3.4633   -4.8628 O   0  0  0  0  0
    7.6096    2.6922   -2.6862 C   0  0  0  0  0
    7.6430    3.6352   -1.4945 C   0  0  0  0  0
    7.1075    2.2366   -1.3269 C   0  0  0  0  0
    7.9116    1.0265   -0.8885 C   0  0  0  0  0
    8.7045    0.5933   -2.1468 C   0  0  0  0  0
    8.8318    1.8584   -3.0233 C   0  0  0  0  0
   10.0362    2.5487   -2.6758 O   0  0  0  0  0
    9.9624   -0.0075   -1.8755 O   0  0  0  0  0
    8.6352    1.2324    0.3520 N   0  0  0  0  0
    9.6980    2.0608    0.5951 C   0  0  0  0  0
    9.9801    2.1490    1.8791 N   0  0  0  0  0
    9.1073    1.2762    2.4925 C   0  0  0  0  0
    8.2963    0.6599    1.5530 C   0  0  0  0  0
    7.3551   -0.2705    1.7810 N   0  0  0  0  0
    7.2913   -0.5586    3.0936 C   0  0  0  0  0
    7.9704   -0.0153    4.1194 N   0  0  0  0  0
    8.8962    0.9384    3.8468 C   0  0  0  0  0
    9.5914    1.5639    4.8576 N   0  0  0  0  0
    9.4138    1.2325    6.2499 C   0  0  0  0  0
   10.7588    0.8607    6.8280 C   0  0  0  0  0
   10.9018   -0.4130    7.6295 C   0  0  0  0  0
   11.5501   -0.3043    6.2800 C   0  0  0  0  0
    8.8414    2.4395    6.9569 C   0  0  0  0  0
    7.3738    2.5005    7.3094 C   0  0  0  0  0
    8.3974    2.3464    8.3984 C   0  0  0  0  0
    6.1809   -1.7897    3.5194 Cl  0  0  0  0  0
    3.4603    2.8557   -4.1966 H   0  0  0  0  0
    4.6974    2.6717   -5.4548 H   0  0  0  0  0
    4.4527    4.2596   -4.6398 H   0  0  0  0  0
    6.9239    4.4504   -1.4628 H   0  0  0  0  0
    8.5982    3.9242   -1.0771 H   0  0  0  0  0
    6.0460    2.1230   -1.1411 H   0  0  0  0  0
    7.1970    0.2173   -0.6883 H   0  0  0  0  0
    8.0895   -0.1353   -2.6923 H   0  0  0  0  0
    8.8967    1.5817   -4.0798 H   0  0  0  0  0
   10.1066    3.3006   -3.2925 H   0  0  0  0  0
   10.6271    0.7084   -1.9472 H   0  0  0  0  0
   10.2196    2.5985   -0.1849 H   0  0  0  0  0
   10.3185    2.2105    4.5811 H   0  0  0  0  0
    8.7296    0.3856    6.3832 H   0  0  0  0  0
   11.3289    1.7274    7.1433 H   0  0  0  0  0
   10.0466   -1.0749    7.7189 H   0  0  0  0  0
   11.5360   -0.3910    8.5074 H   0  0  0  0  0
   12.6285   -0.2053    6.2395 H   0  0  0  0  0
   11.1254   -0.8711    5.4589 H   0  0  0  0  0
    9.3242    3.3630    6.6555 H   0  0  0  0  0
    6.7487    1.6457    7.0751 H   0  0  0  0  0
    6.8688    3.4549    7.2165 H   0  0  0  0  0
    8.5908    3.1984    9.0406 H   0  0  0  0  0
    8.4663    1.3886    8.9013 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  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 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 42  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 30  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 27  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
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 25 47  1  0  0  0
 26 48  1  0  0  0
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 27 28  1  0  0  0
 27 50  1  0  0  0
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 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3970041

>  <PubChem CID>
134154065

>  <Formula>
C20H24ClN5O4

>  <Molecular Weight>
433.893000

>  <IUPAC Name>
methyl (1S,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NC(C5CC5)C6CC6)Cl

>  <Isomeric SMILES>
COC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NC(C5CC5)C6CC6)Cl

>  <InChI Std. ID>
InChI=1S/C20H24ClN5O4/c1-30-18(29)20-6-10(20)13(14(27)15(20)28)26-7-22-12-16(24-19(21)25-17(12)26)23-11(8-2-3-8)9-4-5-9/h7-11,13-15,27-28H,2-6H2,1H3,(H,23,24,25)/t10-,13-,14+,15+,20+/m1/s1

>  <InChI Key>
KNEHKBCZXUWEDN-QKZATRHHSA-N

