
 CHEMBL609773

 51 54  0  0  0  0  0  0  0  0999 V2000
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    2.9858   -0.3314    1.2783 N   0  0  0  0  0
    3.2839    0.7179    2.1224 C   0  0  0  0  0
    2.6019    1.7343    2.2314 O   0  0  0  0  0
    4.6052    0.5215    2.8665 C   0  0  0  0  0
    4.7665    1.4578    4.0652 C   0  0  0  0  0
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    5.3215   -0.7400    4.6812 C   0  0  0  0  0
    4.7537   -0.8285    3.3491 O   0  0  0  0  0
    6.3378   -1.7577    4.8469 N   0  0  0  0  0
    6.7350   -2.7000    3.9362 C   0  0  0  0  0
    7.6582   -3.5030    4.4250 N   0  0  0  0  0
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    7.0602   -1.9653    5.9905 C   0  0  0  0  0
    7.0000   -1.2665    7.1355 N   0  0  0  0  0
    7.8496   -1.7774    8.0517 C   0  0  0  0  0
    8.6890   -2.8278    7.9235 N   0  0  0  0  0
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    3.5773    1.5595    4.8551 O   0  0  0  0  0
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    0.1493   -2.8607   -1.8368 H   0  0  0  0  0
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    2.5868   -3.1630   -1.4099 H   0  0  0  0  0
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    9.8382   -4.9588    7.5033 H   0  0  0  0  0
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    7.7661    0.6226    4.9134 H   0  0  0  0  0
    2.9061    2.0001    4.2894 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL609773

>  <PubChem CID>
46875346

>  <Formula>
C17H24N6O4

>  <Molecular Weight>
376.417000

>  <IUPAC Name>
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-cycloheptyl-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCCC(CC1)NC(=O)C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O

>  <Isomeric SMILES>
C1CCCC(CC1)NC(=O)[C@@H]2[C@H]([C@H](C(O2)N3C=NC4=C3N=CN=C4N)O)O

>  <InChI Std. ID>
InChI=1S/C17H24N6O4/c18-14-10-15(20-7-19-14)23(8-21-10)17-12(25)11(24)13(27-17)16(26)22-9-5-3-1-2-4-6-9/h7-9,11-13,17,24-25H,1-6H2,(H,22,26)(H2,18,19,20)/t11-,12+,13-,17?/m0/s1

>  <InChI Key>
KPWDTXHVLJHBRL-BORQHUKESA-N

