
 CHEMBL428716

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.3688   -0.1811    1.6376 C   0  0  0  0  0
    2.2383   -0.0519    0.4025 C   0  0  0  0  0
    2.7801    1.2747    0.3566 O   0  0  0  0  0
    4.1221    1.4001    0.5593 C   0  0  0  0  0
    4.8911    0.4739    0.7770 O   0  0  0  0  0
    4.5610    2.7776    0.4751 C   0  0  0  0  0
    3.7922    3.9104    0.2948 C   0  0  0  0  0
    4.6513    4.9908    0.2434 N   0  0  0  0  0
    5.9454    4.5976    0.4156 N   0  0  0  0  0
    5.8762    3.2741    0.5520 C   0  0  0  0  0
    4.2670    6.3626    0.0337 C   0  0  0  0  0
    2.9332    6.6090   -0.0632 N   0  0  0  0  0
    2.6821    7.9076   -0.2943 C   0  0  0  0  0
    3.6048    8.9335   -0.4187 C   0  0  0  0  0
    4.9641    8.5900   -0.2827 C   0  0  0  0  0
    5.2563    7.2846   -0.0501 N   0  0  0  0  0
    5.9796    9.5292   -0.4025 N   0  0  0  0  0
    7.3333    9.1824    0.0142 C   0  0  0  0  0
    8.3389    9.9847   -0.8258 C   0  0  0  0  0
    8.4325   11.4545   -0.4233 C   0  0  0  0  0
    8.7068   11.6061    1.0672 C   0  0  0  0  0
    7.6490   10.8902    1.9000 C   0  0  0  0  0
    7.5339    9.4147    1.5188 C   0  0  0  0  0
    2.9660   10.1309   -0.6637 N   0  0  0  0  0
    1.6829    9.8325   -0.6824 C   0  0  0  0  0
    1.4571    8.5046   -0.4225 N   0  0  0  0  0
    0.1611    7.8552   -0.3755 C   0  0  0  0  0
    0.0074    6.6356    0.5674 C   0  0  0  0  0
   -1.4711    6.7220    0.8998 C   0  0  0  0  0
   -1.6144    8.2354    1.0931 C   0  0  0  0  0
   -0.8471    8.8307    0.0207 O   0  0  0  0  0
   -3.0437    8.7666    1.0750 C   0  0  0  0  0
   -3.7109    8.3889   -0.1282 O   0  0  0  0  0
   -2.2127    6.2115   -0.2098 O   0  0  0  0  0
    0.7382    6.7460    1.7960 O   0  0  0  0  0
    0.9130   -1.1737    1.6909 H   0  0  0  0  0
    0.5737    0.5714    1.6286 H   0  0  0  0  0
    1.9580   -0.0124    2.5452 H   0  0  0  0  0
    1.6278   -0.1845   -0.4967 H   0  0  0  0  0
    3.0095   -0.8294    0.3920 H   0  0  0  0  0
    2.7249    4.0405    0.1791 H   0  0  0  0  0
    6.7926    2.7115    0.6960 H   0  0  0  0  0
    5.6614   10.4877   -0.2979 H   0  0  0  0  0
    7.5301    8.1253   -0.2022 H   0  0  0  0  0
    8.0852    9.9151   -1.8905 H   0  0  0  0  0
    9.3316    9.5296   -0.7097 H   0  0  0  0  0
    9.2328   11.9385   -0.9953 H   0  0  0  0  0
    7.5015   11.9726   -0.6813 H   0  0  0  0  0
    9.6982   11.1967    1.3017 H   0  0  0  0  0
    8.7308   12.6695    1.3333 H   0  0  0  0  0
    7.9043   10.9732    2.9621 H   0  0  0  0  0
    6.6802   11.3845    1.7665 H   0  0  0  0  0
    8.4585    8.9084    1.8261 H   0  0  0  0  0
    6.7221    8.9549    2.0958 H   0  0  0  0  0
    0.8774   10.5344   -0.8715 H   0  0  0  0  0
   -0.0807    7.5682   -1.4075 H   0  0  0  0  0
    0.2842    5.6988    0.0724 H   0  0  0  0  0
   -1.7547    6.1705    1.8012 H   0  0  0  0  0
   -1.1382    8.5479    2.0318 H   0  0  0  0  0
   -3.0552    9.8600    1.1335 H   0  0  0  0  0
   -3.6130    8.3635    1.9173 H   0  0  0  0  0
   -3.2502    8.8646   -0.8475 H   0  0  0  0  0
   -3.0942    6.6443   -0.1978 H   0  0  0  0  0
    1.6721    6.5569    1.5773 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 10 42  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 27 31  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 35  1  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL428716

>  <PubChem CID>
11978310

>  <Formula>
C22H29N7O6

>  <Molecular Weight>
487.517000

>  <IUPAC Name>
ethyl 1-[6-(cyclohexylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCOC(=O)C1=CN(N=C1)C2=NC3=C(C(=N2)NC4CCCCC4)N=CN3C5C(C(C(O5)CO)O)O

>  <Isomeric SMILES>
CCOC(=O)C1=CN(N=C1)C2=NC3=C(C(=N2)NC4CCCCC4)N=CN3[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O

>  <InChI Std. ID>
InChI=1S/C22H29N7O6/c1-2-34-21(33)12-8-24-29(9-12)22-26-18(25-13-6-4-3-5-7-13)15-19(27-22)28(11-23-15)20-17(32)16(31)14(10-30)35-20/h8-9,11,13-14,16-17,20,30-32H,2-7,10H2,1H3,(H,25,26,27)/t14-,16-,17-,20-/m1/s1

>  <InChI Key>
AFCSGZQBWPLSJY-WVSUBDOOSA-N

