
 CHEMBL398295

 57 61  0  0  0  0  0  0  0  0999 V2000
    2.8907   -0.6909    0.5767 C   0  0  0  0  0
    3.8033   -0.1637    1.6756 C   0  0  0  0  0
    4.3331    1.2457    1.4108 C   0  0  0  0  0
    5.4912    1.2926    0.0063 S   0  0  0  0  0
    5.9314    3.0106    0.0944 C   0  0  0  0  0
    7.2467    3.2800    0.1887 N   0  0  0  0  0
    7.4727    4.5977    0.2808 C   0  0  0  0  0
    6.5366    5.6131    0.2760 C   0  0  0  0  0
    5.1901    5.2384    0.1542 C   0  0  0  0  0
    4.9201    3.9058    0.0686 N   0  0  0  0  0
    4.1507    6.1813    0.1510 N   0  0  0  0  0
    2.7864    5.8004   -0.2060 C   0  0  0  0  0
    1.6881    6.8188   -0.1351 C   0  0  0  0  0
    2.1268    6.2889   -1.4797 C   0  0  0  0  0
    1.2230    5.3628   -2.2616 C   0  0  0  0  0
    1.7192    4.1783   -2.8310 C   0  0  0  0  0
    0.8961    3.3228   -3.5694 C   0  0  0  0  0
   -0.4473    3.6368   -3.7545 C   0  0  0  0  0
   -0.9637    4.8075   -3.2074 C   0  0  0  0  0
   -0.1340    5.6615   -2.4751 C   0  0  0  0  0
    7.1750    6.8212    0.4036 N   0  0  0  0  0
    8.4828    6.5891    0.4912 N   0  0  0  0  0
    8.6650    5.2519    0.4022 N   0  0  0  0  0
    9.9904    4.6709    0.4314 C   0  0  0  0  0
   10.8961    5.1917   -0.7085 C   0  0  0  0  0
   12.1717    5.6792   -0.0305 C   0  0  0  0  0
   11.7249    6.0793    1.3780 C   0  0  0  0  0
   10.7321    4.9727    1.7433 C   0  0  0  0  0
   11.4749    3.8063    2.1471 O   0  0  0  0  0
   12.8135    6.0971    2.3006 O   0  0  0  0  0
   13.1383    4.6261    0.0429 O   0  0  0  0  0
    2.4600   -1.6516    0.8767 H   0  0  0  0  0
    3.4336   -0.8500   -0.3595 H   0  0  0  0  0
    2.0665    0.0036    0.3849 H   0  0  0  0  0
    4.6321   -0.8634    1.8370 H   0  0  0  0  0
    3.2305   -0.1414    2.6111 H   0  0  0  0  0
    4.8609    1.5983    2.3042 H   0  0  0  0  0
    3.4955    1.9266    1.2249 H   0  0  0  0  0
    4.4731    7.1368    0.0295 H   0  0  0  0  0
    2.5171    4.8069    0.1505 H   0  0  0  0  0
    1.9433    7.8423    0.1109 H   0  0  0  0  0
    0.7416    6.4921    0.2804 H   0  0  0  0  0
    2.7103    6.9737   -2.0912 H   0  0  0  0  0
    2.7676    3.9177   -2.6947 H   0  0  0  0  0
    1.3071    2.4127   -3.9982 H   0  0  0  0  0
   -1.0894    2.9722   -4.3261 H   0  0  0  0  0
   -2.0113    5.0596   -3.3503 H   0  0  0  0  0
   -0.5549    6.5755   -2.0616 H   0  0  0  0  0
    9.8679    3.5870    0.3143 H   0  0  0  0  0
   10.4233    6.0183   -1.2512 H   0  0  0  0  0
   11.1016    4.3936   -1.4302 H   0  0  0  0  0
   12.6411    6.5093   -0.5657 H   0  0  0  0  0
   11.2347    7.0585    1.3691 H   0  0  0  0  0
   10.0828    5.2501    2.5799 H   0  0  0  0  0
   12.0430    4.1173    2.8842 H   0  0  0  0  0
   13.6008    5.7937    1.8024 H   0  0  0  0  0
   12.7573    3.8990    0.5800 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
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 16 17  1  0  0  0
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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL398295

>  <PubChem CID>
44443935

>  <Formula>
C21H26N6O3S

>  <Molecular Weight>
442.538000

>  <IUPAC Name>
(1S,2R,3S,4R)-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=CC=C4)N=NN2C5CC(C(C5O)O)O

>  <Isomeric SMILES>
CCCSC1=NC2=C(C(=N1)N[C@@H]3C[C@H]3C4=CC=CC=C4)N=NN2[C@@H]5C[C@@H]([C@H]([C@H]5O)O)O

>  <InChI Std. ID>
InChI=1S/C21H26N6O3S/c1-2-8-31-21-23-19(22-13-9-12(13)11-6-4-3-5-7-11)16-20(24-21)27(26-25-16)14-10-15(28)18(30)17(14)29/h3-7,12-15,17-18,28-30H,2,8-10H2,1H3,(H,22,23,24)/t12-,13+,14+,15-,17-,18+/m0/s1

>  <InChI Key>
BJHIZNMMXXDOOK-REVTZOBFSA-N

