
 CHEMBL610394

 62 65  0  0  0  0  0  0  0  0999 V2000
    9.8515   17.7103    0.1812 C   0  0  0  0  0
    9.5664   16.4230    0.9341 C   0  0  0  0  0
    8.1902   15.8617    0.5852 C   0  0  0  0  0
    7.9386   14.6548    1.3015 O   0  0  0  0  0
    8.3544   13.4679    0.7696 C   0  0  0  0  0
    9.0823   13.2857   -0.4053 C   0  0  0  0  0
    9.4713   11.9973   -0.8054 C   0  0  0  0  0
    9.1194   10.8765   -0.0480 C   0  0  0  0  0
    8.3782   11.0647    1.1196 C   0  0  0  0  0
    8.0065   12.3495    1.5260 C   0  0  0  0  0
    9.5785    9.6129   -0.4701 N   0  0  0  0  0
    9.1462    8.3983   -0.0225 C   0  0  0  0  0
    8.1536    8.2055    0.6806 O   0  0  0  0  0
    9.8754    7.3093   -0.3737 N   0  0  0  0  0
   11.0754    7.2013   -1.0682 C   0  0  0  0  0
   11.6979    8.2604   -1.6427 N   0  0  0  0  0
   12.8711    8.0262   -2.2773 C   0  0  0  0  0
   13.5239    6.8527   -2.4369 N   0  0  0  0  0
   12.8495    5.8445   -1.8612 C   0  0  0  0  0
   11.6562    5.9316   -1.1674 C   0  0  0  0  0
   11.2687    4.6996   -0.6903 N   0  0  0  0  0
   12.2037    3.8719   -1.1076 C   0  0  0  0  0
   13.1741    4.5144   -1.8310 N   0  0  0  0  0
   14.2862    3.9083   -2.5284 C   0  0  0  0  0
   15.6825    4.3433   -2.0600 C   0  0  0  0  0
   16.5072    3.1924   -2.6136 C   0  0  0  0  0
   15.5951    2.0041   -2.2864 C   0  0  0  0  0
   14.2318    2.4685   -2.3723 O   0  0  0  0  0
   15.8088    0.7887   -3.1899 C   0  0  0  0  0
   16.7626    0.6914   -3.9579 O   0  0  0  0  0
   14.8440   -0.1823   -3.0250 N   0  0  0  0  0
   14.8273   -1.4247   -3.7663 C   0  0  0  0  0
   13.4386   -1.7064   -4.3094 C   0  0  0  0  0
   16.6767    3.4095   -4.0182 O   0  0  0  0  0
   15.8142    4.3583   -0.6326 O   0  0  0  0  0
   10.8246   18.1153    0.4759 H   0  0  0  0  0
    9.0897   18.4672    0.3927 H   0  0  0  0  0
    9.8703   17.5334   -0.8989 H   0  0  0  0  0
    9.6219   16.6038    2.0145 H   0  0  0  0  0
   10.3494   15.6890    0.7144 H   0  0  0  0  0
    8.0366   15.7424   -0.4930 H   0  0  0  0  0
    7.4274   16.5765    0.9170 H   0  0  0  0  0
    9.3768   14.1207   -1.0308 H   0  0  0  0  0
   10.0405   11.8846   -1.7243 H   0  0  0  0  0
    8.1012   10.2325    1.7595 H   0  0  0  0  0
    7.4477   12.4739    2.4506 H   0  0  0  0  0
   10.2578    9.5739   -1.2227 H   0  0  0  0  0
    9.5100    6.4437    0.0080 H   0  0  0  0  0
   13.3529    8.8971   -2.7154 H   0  0  0  0  0
   12.2181    2.8038   -0.9268 H   0  0  0  0  0
   14.1430    4.1160   -3.5963 H   0  0  0  0  0
   15.9757    5.3199   -2.4577 H   0  0  0  0  0
   17.4933    3.0903   -2.1501 H   0  0  0  0  0
   15.7558    1.6821   -1.2498 H   0  0  0  0  0
   14.1070   -0.0054   -2.3508 H   0  0  0  0  0
   15.1285   -2.2186   -3.0754 H   0  0  0  0  0
   15.5536   -1.3896   -4.5842 H   0  0  0  0  0
   12.7070   -1.7752   -3.4970 H   0  0  0  0  0
   13.4256   -2.6498   -4.8631 H   0  0  0  0  0
   13.1127   -0.9059   -4.9820 H   0  0  0  0  0
   17.0744    2.5887   -4.3857 H   0  0  0  0  0
   15.4502    5.2070   -0.3172 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
  3 41  1  0  0  0
  3 42  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 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
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 27 29  1  0  0  0
 27 54  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
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 33 60  1  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL610394

>  <PubChem CID>
46875888

>  <Formula>
C22H27N7O6

>  <Molecular Weight>
485.501000

>  <IUPAC Name>
(2S,3S,4R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-propoxyphenyl)carbamoylamino]purin-9-yl]oxolane-2-carboxamide

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCOC1=CC=C(C=C1)NC(=O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)C(=O)NCC)O)O

>  <Isomeric SMILES>
CCCOC1=CC=C(C=C1)NC(=O)NC2=NC=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)C(=O)NCC)O)O

>  <InChI Std. ID>
InChI=1S/C22H27N7O6/c1-3-9-34-13-7-5-12(6-8-13)27-22(33)28-18-14-19(25-10-24-18)29(11-26-14)21-16(31)15(30)17(35-21)20(32)23-4-2/h5-8,10-11,15-17,21,30-31H,3-4,9H2,1-2H3,(H,23,32)(H2,24,25,27,28,33)/t15-,16+,17-,21?/m0/s1

>  <InChI Key>
ALQXBWHXWIDDKS-VDXVPGQCSA-N

