
 CHEMBL608596

 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.9532    0.9484   -0.5735 C   0  0  0  0  0
   -1.3356    0.7647    0.8207 C   0  0  0  0  0
    0.1706    0.9474    0.5586 C   0  0  0  0  0
    0.3220    0.2964   -0.8185 C   0  0  0  0  0
   -0.7251    1.2013   -1.4640 C   0  0  0  0  0
   -0.1659    2.6036   -1.1588 C   0  0  0  0  0
    0.4381    2.4379    0.2532 C   0  0  0  0  0
    1.8563    2.7447    0.2729 N   0  0  0  0  0
    2.3223    4.0419    0.2304 C   0  0  0  0  0
    1.5977    5.0268    0.1101 O   0  0  0  0  0
    3.8459    4.1389    0.2895 C   0  0  0  0  0
    4.3320    5.5296    0.7058 C   0  0  0  0  0
    5.7277    5.2041    1.2017 C   0  0  0  0  0
    5.4581    3.8826    1.9428 C   0  0  0  0  0
    4.4175    3.1871    1.2085 O   0  0  0  0  0
    6.6112    3.0204    2.0924 N   0  0  0  0  0
    6.7623    1.7366    1.6419 C   0  0  0  0  0
    7.9318    1.2291    1.9757 N   0  0  0  0  0
    8.5625    2.2326    2.6813 C   0  0  0  0  0
    7.7625    3.3611    2.7497 C   0  0  0  0  0
    8.0601    4.5377    3.3241 N   0  0  0  0  0
    9.2909    4.5015    3.8767 C   0  0  0  0  0
   10.1762    3.4814    3.8861 N   0  0  0  0  0
    9.8221    2.3158    3.2980 C   0  0  0  0  0
   10.7325    1.2674    3.3144 N   0  0  0  0  0
    6.5882    5.0462    0.0660 O   0  0  0  0  0
    3.5846    6.0765    1.7974 O   0  0  0  0  0
   -2.6702    1.7749   -0.6009 H   0  0  0  0  0
   -2.4735    0.0338   -0.8778 H   0  0  0  0  0
   -1.5464   -0.2431    1.1956 H   0  0  0  0  0
   -1.7286    1.4865    1.5440 H   0  0  0  0  0
    0.8023    0.5258    1.3437 H   0  0  0  0  0
    0.0424   -0.7622   -0.8275 H   0  0  0  0  0
    1.3212    0.4144   -1.2495 H   0  0  0  0  0
   -0.9109    1.0265   -2.5256 H   0  0  0  0  0
    0.5945    2.8791   -1.8990 H   0  0  0  0  0
   -0.9497    3.3678   -1.1759 H   0  0  0  0  0
   -0.0575    3.0975    0.9750 H   0  0  0  0  0
    2.5197    2.0343    0.5687 H   0  0  0  0  0
    4.2303    3.8860   -0.7065 H   0  0  0  0  0
    4.3137    6.2396   -0.1268 H   0  0  0  0  0
    6.1433    5.9747    1.8586 H   0  0  0  0  0
    5.0608    4.0670    2.9490 H   0  0  0  0  0
    5.9944    1.2191    1.0807 H   0  0  0  0  0
    9.6156    5.4108    4.3753 H   0  0  0  0  0
   11.6823    1.5864    3.4503 H   0  0  0  0  0
   10.5646    0.5756    2.5922 H   0  0  0  0  0
    7.5047    5.0337    0.4029 H   0  0  0  0  0
    2.6757    6.2341    1.4604 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  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 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
 12 27  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
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 14 16  1  0  0  0
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 17 18  2  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
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 26 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL608596

>  <PubChem CID>
46875400

>  <Formula>
C17H22N6O4

>  <Molecular Weight>
374.401000

>  <IUPAC Name>
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-(3-bicyclo[2.2.1]heptanyl)-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2CC1CC2NC(=O)C3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O

>  <Isomeric SMILES>
C1CC2CC1CC2NC(=O)[C@@H]3[C@H]([C@H](C(O3)N4C=NC5=C4N=CN=C5N)O)O

>  <InChI Std. ID>
InChI=1S/C17H22N6O4/c18-14-10-15(20-5-19-14)23(6-21-10)17-12(25)11(24)13(27-17)16(26)22-9-4-7-1-2-8(9)3-7/h5-9,11-13,17,24-25H,1-4H2,(H,22,26)(H2,18,19,20)/t7?,8?,9?,11-,12+,13-,17?/m0/s1

>  <InChI Key>
AVGJZTUBYHRNRH-HREYFPERSA-N

