
 CHEMBL250687

 60 64  0  0  0  0  0  0  0  0999 V2000
    1.6373    3.2273   -1.6256 C   0  0  0  0  0
    2.7386    2.4289   -0.9392 C   0  0  0  0  0
    3.8625    3.3522   -0.4814 C   0  0  0  0  0
    5.1792    2.4192    0.3686 S   0  0  0  0  0
    6.2778    3.7732    0.7369 C   0  0  0  0  0
    7.5982    3.4976    0.7190 N   0  0  0  0  0
    8.3340    4.6031    0.9221 C   0  0  0  0  0
    7.8708    5.8872    1.1365 C   0  0  0  0  0
    6.4834    6.0689    1.1862 C   0  0  0  0  0
    5.7072    4.9728    0.9796 N   0  0  0  0  0
    5.8983    7.3258    1.4241 N   0  0  0  0  0
    4.5510    7.3819    1.9976 C   0  0  0  0  0
    3.6709    8.5644    1.7252 C   0  0  0  0  0
    3.3148    7.2180    1.1395 C   0  0  0  0  0
    2.0855    6.4996    1.6490 C   0  0  0  0  0
    2.1666    5.3529    2.4568 C   0  0  0  0  0
    1.0206    4.6867    2.8996 C   0  0  0  0  0
   -0.2392    5.1511    2.5340 C   0  0  0  0  0
   -0.3500    6.2789    1.7267 C   0  0  0  0  0
    0.8004    6.9428    1.2913 C   0  0  0  0  0
    8.9291    6.7422    1.2770 N   0  0  0  0  0
   10.0450    6.0302    1.1655 N   0  0  0  0  0
    9.6972    4.7377    0.9683 N   0  0  0  0  0
   10.6890    3.6809    0.9366 C   0  0  0  0  0
   10.7091    2.8983   -0.3888 C   0  0  0  0  0
   11.7845    3.5546   -1.2751 C   0  0  0  0  0
   12.5136    4.5707   -0.3699 C   0  0  0  0  0
   12.1400    4.1599    1.0593 C   0  0  0  0  0
   12.9824    3.0664    1.4606 O   0  0  0  0  0
   13.9307    4.5828   -0.5031 O   0  0  0  0  0
   12.6943    2.5216   -1.9331 C   0  0  0  0  0
   13.5854    3.1937   -2.8217 O   0  0  0  0  0
    0.8285    2.5639   -1.9459 H   0  0  0  0  0
    2.0227    3.7460   -2.5095 H   0  0  0  0  0
    1.2145    3.9759   -0.9475 H   0  0  0  0  0
    3.1206    1.6757   -1.6384 H   0  0  0  0  0
    2.3066    1.8984   -0.0823 H   0  0  0  0  0
    3.4518    4.1015    0.1989 H   0  0  0  0  0
    4.2954    3.8721   -1.3433 H   0  0  0  0  0
    6.5886    7.9985    1.7527 H   0  0  0  0  0
    4.5252    6.9950    3.0138 H   0  0  0  0  0
    4.0266    9.3279    1.0445 H   0  0  0  0  0
    3.0799    8.9463    2.5499 H   0  0  0  0  0
    3.5016    7.0952    0.0742 H   0  0  0  0  0
    3.1427    4.9612    2.7381 H   0  0  0  0  0
    1.1162    3.8032    3.5251 H   0  0  0  0  0
   -1.1315    4.6329    2.8745 H   0  0  0  0  0
   -1.3307    6.6433    1.4318 H   0  0  0  0  0
    0.6959    7.8201    0.6560 H   0  0  0  0  0
   10.4324    3.0042    1.7613 H   0  0  0  0  0
    9.7421    2.8783   -0.9013 H   0  0  0  0  0
   10.9785    1.8549   -0.1793 H   0  0  0  0  0
   11.2894    4.1257   -2.0720 H   0  0  0  0  0
   12.1429    5.5788   -0.5873 H   0  0  0  0  0
   12.3013    4.9665    1.7805 H   0  0  0  0  0
   13.8787    3.3316    1.1604 H   0  0  0  0  0
   14.1338    4.4227   -1.4507 H   0  0  0  0  0
   12.1213    1.7807   -2.5009 H   0  0  0  0  0
   13.2957    1.9866   -1.1906 H   0  0  0  0  0
   13.1550    3.2174   -3.6960 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  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
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 50  1  0  0  0
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 25 52  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL250687

>  <PubChem CID>
9846875

>  <Formula>
C22H28N6O3S

>  <Molecular Weight>
456.565000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

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

>  <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)CO

>  <InChI Std. ID>
InChI=1S/C22H28N6O3S/c1-2-8-32-22-24-20(23-15-10-14(15)12-6-4-3-5-7-12)17-21(25-22)28(27-26-17)16-9-13(11-29)18(30)19(16)31/h3-7,13-16,18-19,29-31H,2,8-11H2,1H3,(H,23,24,25)/t13-,14+,15-,16-,18-,19+/m1/s1

>  <InChI Key>
BFPCQWHCVRJEKL-GJWPJNNNSA-N

