
 CHEMBL603927

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.6382    2.2861    1.7621 C   0  0  0  0  0
    2.6592    1.4816    2.5644 C   0  0  0  0  0
    1.9244    0.4884    3.4643 C   0  0  0  0  0
    3.4810    0.6973    1.6948 O   0  0  0  0  0
    4.6819    1.2019    1.2689 C   0  0  0  0  0
    4.9814    2.5641    1.1952 C   0  0  0  0  0
    6.2039    2.9921    0.6775 C   0  0  0  0  0
    7.1331    2.0620    0.2238 C   0  0  0  0  0
    6.8641    0.6855    0.3008 C   0  0  0  0  0
    5.6278    0.2502    0.8281 C   0  0  0  0  0
    5.3401   -1.2252    1.0155 C   0  0  0  0  0
    6.2927   -2.1680    0.2840 C   0  0  0  0  0
    7.7338   -1.6794    0.3723 C   0  0  0  0  0
    7.8831   -0.2940   -0.2677 C   0  0  0  0  0
    7.6603   -0.3715   -1.7057 N   0  0  0  0  0
    8.7494   -0.5639   -2.5468 C   0  0  0  0  0
    9.8424   -1.2681   -2.1528 N   0  0  0  0  0
   10.8435   -1.4678   -3.0397 C   0  0  0  0  0
   10.9327   -1.0371   -4.3178 N   0  0  0  0  0
    9.8459   -0.3233   -4.6516 C   0  0  0  0  0
    8.7422   -0.0544   -3.8598 C   0  0  0  0  0
    7.8181    0.7026   -4.5465 N   0  0  0  0  0
    8.3496    0.8838   -5.7379 C   0  0  0  0  0
    9.5762    0.2851   -5.8484 N   0  0  0  0  0
   10.4747    0.3389   -6.9809 C   0  0  0  0  0
   10.9797   -1.0161   -7.5230 C   0  0  0  0  0
   11.0691   -0.7280   -9.0170 C   0  0  0  0  0
    9.8267    0.1331   -9.2153 C   0  0  0  0  0
    9.8311    1.0393   -8.0841 O   0  0  0  0  0
    9.7887    0.9398  -10.5079 C   0  0  0  0  0
    8.5701    1.6809  -10.5730 O   0  0  0  0  0
   12.2769   -0.0202   -9.3128 O   0  0  0  0  0
   10.0548   -2.0911   -7.3270 O   0  0  0  0  0
    2.1208    2.9916    1.0803 H   0  0  0  0  0
    0.9784    2.8531    2.4268 H   0  0  0  0  0
    1.0239    1.6282    1.1383 H   0  0  0  0  0
    3.2631    2.1347    3.2058 H   0  0  0  0  0
    1.2909   -0.1829    2.8723 H   0  0  0  0  0
    1.2972    1.0035    4.1974 H   0  0  0  0  0
    2.6382   -0.1484    3.9965 H   0  0  0  0  0
    4.2761    3.3224    1.5143 H   0  0  0  0  0
    6.4208    4.0548    0.6102 H   0  0  0  0  0
    8.0711    2.4124   -0.2028 H   0  0  0  0  0
    5.4010   -1.4350    2.0919 H   0  0  0  0  0
    4.3184   -1.4575    0.6923 H   0  0  0  0  0
    6.2113   -3.1734    0.7137 H   0  0  0  0  0
    5.9910   -2.2534   -0.7671 H   0  0  0  0  0
    8.3949   -2.4064   -0.1126 H   0  0  0  0  0
    8.0346   -1.6320    1.4275 H   0  0  0  0  0
    8.8873    0.0902   -0.0408 H   0  0  0  0  0
    7.0240    0.3264   -2.0880 H   0  0  0  0  0
   11.6818   -2.0522   -2.6750 H   0  0  0  0  0
    7.8932    1.4424   -6.5457 H   0  0  0  0  0
   11.3218    0.9685   -6.6839 H   0  0  0  0  0
   11.9431   -1.2973   -7.0851 H   0  0  0  0  0
   11.0381   -1.6303   -9.6353 H   0  0  0  0  0
    8.9102   -0.4650   -9.1290 H   0  0  0  0  0
    9.8359    0.2858  -11.3830 H   0  0  0  0  0
   10.6053    1.6659  -10.5599 H   0  0  0  0  0
    8.4878    2.1510   -9.7225 H   0  0  0  0  0
   12.1754    0.9141   -9.0554 H   0  0  0  0  0
   10.1434   -2.3795   -6.3971 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
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 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
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 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
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 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 33  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL603927

>  <PubChem CID>
46874814

>  <Formula>
C23H29N5O5

>  <Molecular Weight>
455.515000

>  <IUPAC Name>
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(5-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)OC1=CC=CC2=C1CCCC2NC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O

>  <Isomeric SMILES>
CC(C)OC1=CC=CC2=C1CCCC2NC3=NC=NC4=C3N=CN4C5[C@@H]([C@@H]([C@H](O5)CO)O)O

>  <InChI Std. ID>
InChI=1S/C23H29N5O5/c1-12(2)32-16-8-4-5-13-14(16)6-3-7-15(13)27-21-18-22(25-10-24-21)28(11-26-18)23-20(31)19(30)17(9-29)33-23/h4-5,8,10-12,15,17,19-20,23,29-31H,3,6-7,9H2,1-2H3,(H,24,25,27)/t15?,17-,19-,20-,23?/m1/s1

>  <InChI Key>
AMMWWJNVNONGRF-PWXBLFLHSA-N

