
 CHEMBL607666

 48 51  0  0  0  0  0  0  0  0999 V2000
    6.9914    4.7487   -1.0509 C   0  0  0  0  0
    5.8509    5.0395   -2.0137 C   0  0  0  0  0
    4.5905    4.3109   -1.6253 C   0  0  0  0  0
    3.6261    4.9258   -0.8066 C   0  0  0  0  0
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    3.2267    2.3189   -1.6790 C   0  0  0  0  0
    4.3780    2.9987   -2.0582 C   0  0  0  0  0
    1.5110    4.9434    0.3732 N   0  0  0  0  0
    0.2423    4.5554    0.8354 C   0  0  0  0  0
   -0.1296    3.2476    0.9310 N   0  0  0  0  0
   -1.3731    2.9381    1.3383 C   0  0  0  0  0
   -2.3648    3.7779    1.6854 N   0  0  0  0  0
   -1.9646    5.0584    1.5918 C   0  0  0  0  0
   -0.7156    5.5204    1.2098 C   0  0  0  0  0
   -0.6779    6.9003    1.2406 N   0  0  0  0  0
   -1.8863    7.2609    1.6237 C   0  0  0  0  0
   -2.7065    6.1811    1.8416 N   0  0  0  0  0
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   -4.7994    5.0304    2.7879 C   0  0  0  0  0
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   -5.3683    6.9915    3.9294 C   0  0  0  0  0
   -4.4282    7.4132    2.9103 O   0  0  0  0  0
   -6.3386    8.1242    4.2477 C   0  0  0  0  0
   -7.1193    8.4608    3.1003 O   0  0  0  0  0
   -6.9681    5.9287    2.3529 O   0  0  0  0  0
   -4.0254    4.4656    3.8536 O   0  0  0  0  0
    7.8949    5.2818   -1.3634 H   0  0  0  0  0
    7.2236    3.6787   -1.0193 H   0  0  0  0  0
    6.7421    5.0685   -0.0335 H   0  0  0  0  0
    6.1420    4.7481   -3.0308 H   0  0  0  0  0
    5.6606    6.1184   -2.0509 H   0  0  0  0  0
    3.8049    5.9397   -0.4549 H   0  0  0  0  0
    1.3920    2.3769   -0.6057 H   0  0  0  0  0
    3.0616    1.2963   -2.0075 H   0  0  0  0  0
    5.1101    2.4981   -2.6874 H   0  0  0  0  0
    1.6059    5.9551    0.3757 H   0  0  0  0  0
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   -7.4926    6.7229    2.5936 H   0  0  0  0  0
   -3.3240    3.9355    3.4195 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
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  3  4  2  0  0  0
  3  8  1  0  0  0
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  4 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL607666

>  <PubChem CID>
46877016

>  <Formula>
C18H21N5O4

>  <Molecular Weight>
371.397000

>  <IUPAC Name>
(3R,4S,5R)-2-[6-(3-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=CC(=CC=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)NC2=NC=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C18H21N5O4/c1-2-10-4-3-5-11(6-10)22-16-13-17(20-8-19-16)23(9-21-13)18-15(26)14(25)12(7-24)27-18/h3-6,8-9,12,14-15,18,24-26H,2,7H2,1H3,(H,19,20,22)/t12-,14-,15-,18?/m1/s1

>  <InChI Key>
GRUMNHDNZLNMIX-PZGKNFOESA-N

