
 CHEMBL2113585

 72 78  0  0  0  0  0  0  0  0999 V2000
    7.4542   -0.1309    1.3700 C   0  0  0  0  0
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    4.1958   13.9233   -4.3212 O   0  0  0  0  0
    6.3387   11.3211   -3.0136 O   0  0  0  0  0
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    7.3719   -2.2807    1.1663 H   0  0  0  0  0
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    7.0942   -0.5732   -1.3393 H   0  0  0  0  0
    6.4184   -2.1803   -1.0698 H   0  0  0  0  0
    4.8047   -1.4555    0.4434 H   0  0  0  0  0
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    5.4793   -0.2752    2.2368 H   0  0  0  0  0
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    0.9828    2.2451   -2.3219 H   0  0  0  0  0
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    2.6965    8.4497   -1.0008 H   0  0  0  0  0
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    3.5986   11.3456   -5.0322 H   0  0  0  0  0
    4.3661   11.8953   -2.7795 H   0  0  0  0  0
    6.1006   13.8328   -3.5266 H   0  0  0  0  0
    7.1308   12.5554   -5.3204 H   0  0  0  0  0
    6.1352   12.6602   -8.0172 H   0  0  0  0  0
    7.1253   15.2979   -8.6992 H   0  0  0  0  0
    5.5035   13.3072  -10.4641 H   0  0  0  0  0
    6.4785   14.7319  -11.0386 H   0  0  0  0  0
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    4.4238   14.7995   -4.7014 H   0  0  0  0  0
    6.0755   10.5639   -2.4548 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2113585

>  <PubChem CID>
9828453

>  <Formula>
C28H33N7O4

>  <Molecular Weight>
531.617000

>  <IUPAC Name>
(2S,3S,4R,5R)-5-[6-[2-(1-cyclopentylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC(C1)N2C=C(C3=CC=CC=C32)CCNC4=NC=NC5=C4N=CN5C6C(C(C(O6)C(=O)NC7CC7)O)O

>  <Isomeric SMILES>
C1CCC(C1)N2C=C(C3=CC=CC=C32)CCNC4=NC=NC5=C4N=CN5[C@H]6[C@@H]([C@@H]([C@H](O6)C(=O)NC7CC7)O)O

>  <InChI Std. ID>
InChI=1S/C28H33N7O4/c36-22-23(37)28(39-24(22)27(38)33-17-9-10-17)35-15-32-21-25(30-14-31-26(21)35)29-12-11-16-13-34(18-5-1-2-6-18)20-8-4-3-7-19(16)20/h3-4,7-8,13-15,17-18,22-24,28,36-37H,1-2,5-6,9-12H2,(H,33,38)(H,29,30,31)/t22-,23+,24-,28+/m0/s1

>  <InChI Key>
AKQVBXCHXXKSGD-NLJXWPIHSA-N

