
 CHEMBL609776

 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.0145   -1.1595    3.8480 C   0  0  0  0  0
   -0.1466   -0.2178    3.4243 N   0  0  0  0  0
    0.0126    0.7356    4.3555 C   0  0  0  0  0
   -0.6042    0.8170    5.5922 C   0  0  0  0  0
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   -0.2188    1.9660    6.2519 N   0  0  0  0  0
    0.6264    2.5607    5.4318 C   0  0  0  0  0
    0.8006    1.8515    4.2750 N   0  0  0  0  0
    1.6252    2.1852    3.1320 C   0  0  0  0  0
    0.8346    2.4366    1.8369 C   0  0  0  0  0
    1.8211    3.2961    1.0738 C   0  0  0  0  0
    2.3738    4.1761    2.1992 C   0  0  0  0  0
    2.4006    3.3796    3.4016 O   0  0  0  0  0
    3.7366    4.7530    1.8163 C   0  0  0  0  0
    3.9916    5.1325    0.6757 O   0  0  0  0  0
    4.6303    4.8121    2.8604 N   0  0  0  0  0
    5.9924    5.2670    2.6889 C   0  0  0  0  0
    6.8909    4.1850    2.0884 C   0  0  0  0  0
    8.3260    4.6654    1.8446 C   0  0  0  0  0
    9.0583    5.0410    3.1357 C   0  0  0  0  0
   10.5336    5.3921    2.9201 C   0  0  0  0  0
   10.7335    6.6764    2.1104 C   0  0  0  0  0
   12.1867    7.1633    2.0997 C   0  0  0  0  0
   13.1397    6.1968    1.3975 C   0  0  0  0  0
   14.4885    6.7514    1.3681 N   0  0  0  0  0
    2.8170    2.4364    0.5065 O   0  0  0  0  0
   -0.3620    3.1981    2.0447 O   0  0  0  0  0
   -1.1987   -1.9806    3.1611 H   0  0  0  0  0
   -3.0228   -0.8515    7.0454 H   0  0  0  0  0
   -2.2717    0.6158    7.5821 H   0  0  0  0  0
    1.1305    3.4992    5.6258 H   0  0  0  0  0
    2.3475    1.3694    3.0054 H   0  0  0  0  0
    0.5790    1.5073    1.3177 H   0  0  0  0  0
    1.3640    3.8850    0.2723 H   0  0  0  0  0
    1.7001    5.0190    2.3966 H   0  0  0  0  0
    4.3696    4.3236    3.7125 H   0  0  0  0  0
    6.3427    5.5637    3.6813 H   0  0  0  0  0
    5.9863    6.1532    2.0446 H   0  0  0  0  0
    6.4729    3.8502    1.1306 H   0  0  0  0  0
    6.8994    3.3037    2.7418 H   0  0  0  0  0
    8.3046    5.5187    1.1574 H   0  0  0  0  0
    8.8777    3.8636    1.3382 H   0  0  0  0  0
    9.0038    4.1971    3.8343 H   0  0  0  0  0
    8.5625    5.8883    3.6219 H   0  0  0  0  0
   11.0363    4.5510    2.4300 H   0  0  0  0  0
   11.0011    5.5138    3.9050 H   0  0  0  0  0
   10.1110    7.4724    2.5378 H   0  0  0  0  0
   10.3960    6.5289    1.0782 H   0  0  0  0  0
   12.5208    7.3364    3.1306 H   0  0  0  0  0
   12.2154    8.1364    1.5925 H   0  0  0  0  0
   12.8013    6.0077    0.3730 H   0  0  0  0  0
   13.1723    5.2377    1.9230 H   0  0  0  0  0
   14.4898    7.6240    0.8414 H   0  0  0  0  0
   15.1045    6.1139    0.8653 H   0  0  0  0  0
    3.4109    3.0092   -0.0229 H   0  0  0  0  0
   -1.0472    2.5758    2.3550 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 18 19  1  0  0  0
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 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL609776

>  <PubChem CID>
46875349

>  <Formula>
C18H29N7O4

>  <Molecular Weight>
407.475000

>  <IUPAC Name>
(2S,3S,4R)-N-(8-aminooctyl)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
0.500

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)C(=O)NCCCCCCCCN)O)O

>  <Isomeric SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3[C@@H]([C@@H]([C@H](O3)C(=O)NCCCCCCCCN)O)O

>  <InChI Std. ID>
InChI=1S/C18H29N7O4/c19-7-5-3-1-2-4-6-8-21-17(28)14-12(26)13(27)18(29-14)25-10-24-11-15(20)22-9-23-16(11)25/h9-10,12-14,18,26-27H,1-8,19H2,(H,21,28)(H2,20,22,23)/t12-,13+,14-,18?/m0/s1

>  <InChI Key>
OOPDCKNKYVGROT-CDJKEZFESA-N

