
 CHEMBL3098244

 64 68  0  0  0  0  0  0  0  0999 V2000
    8.0753   -1.4442    0.9604 C   0  0  0  0  0
    6.7378   -0.7924    0.6365 C   0  0  0  0  0
    6.8905    0.7215    0.5341 C   0  0  0  0  0
    5.2964    1.5032    0.1224 S   0  0  0  0  0
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    7.1012    3.4847    0.2106 N   0  0  0  0  0
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    6.4237    5.8269    0.1462 C   0  0  0  0  0
    5.0765    5.4576    0.0194 C   0  0  0  0  0
    4.7959    4.1210    0.0160 N   0  0  0  0  0
    4.0382    6.3907   -0.1137 N   0  0  0  0  0
    2.6911    5.9456   -0.4453 C   0  0  0  0  0
    1.7256    6.7921   -1.2136 C   0  0  0  0  0
    2.3353    5.5836   -1.8768 C   0  0  0  0  0
    1.5080    4.3525   -2.1720 C   0  0  0  0  0
    1.7230    3.1410   -1.4903 C   0  0  0  0  0
    0.9929    1.9968   -1.8067 C   0  0  0  0  0
    0.0427    2.0295   -2.8098 C   0  0  0  0  0
   -0.1966    3.2062   -3.5094 C   0  0  0  0  0
    0.5340    4.3583   -3.1873 C   0  0  0  0  0
   -0.6532    0.9257   -3.1236 F   0  0  0  0  0
    1.2271    0.8615   -1.1318 F   0  0  0  0  0
    7.0907    7.0263    0.1893 N   0  0  0  0  0
    8.3961    6.7726    0.2750 N   0  0  0  0  0
    8.5507    5.4285    0.2788 N   0  0  0  0  0
    9.8421    4.7943    0.2201 C   0  0  0  0  0
   10.9520    5.5726   -0.4949 C   0  0  0  0  0
   12.1679    4.7195   -0.1302 C   0  0  0  0  0
   11.9768    4.4650    1.3804 C   0  0  0  0  0
   10.4426    4.4711    1.5859 C   0  0  0  0  0
    9.9892    3.2605    2.0025 F   0  0  0  0  0
   12.6545    3.2531    1.7354 O   0  0  0  0  0
   12.6943    3.0373    3.1546 C   0  0  0  0  0
   13.4892    1.7625    3.4227 C   0  0  0  0  0
   14.8492    1.9481    3.0335 O   0  0  0  0  0
   12.1346    3.4870   -0.8542 O   0  0  0  0  0
   11.1484    6.8829    0.0367 O   0  0  0  0  0
    7.9647   -2.5311    1.0204 H   0  0  0  0  0
    8.4626   -1.0874    1.9204 H   0  0  0  0  0
    8.8178   -1.2198    0.1876 H   0  0  0  0  0
    6.0170   -1.0528    1.4208 H   0  0  0  0  0
    6.3636   -1.2045   -0.3082 H   0  0  0  0  0
    7.6217    0.9634   -0.2450 H   0  0  0  0  0
    7.2515    1.1212    1.4883 H   0  0  0  0  0
    4.3200    7.3646   -0.1444 H   0  0  0  0  0
    2.2561    5.3524    0.3584 H   0  0  0  0  0
    2.0444    7.7700   -1.5524 H   0  0  0  0  0
    0.6812    6.7512   -0.9187 H   0  0  0  0  0
    3.1000    5.7969   -2.6223 H   0  0  0  0  0
    2.4728    3.0745   -0.7082 H   0  0  0  0  0
   -0.9377    3.2217   -4.2989 H   0  0  0  0  0
    0.3497    5.2733   -3.7489 H   0  0  0  0  0
    9.6799    3.8488   -0.3167 H   0  0  0  0  0
   10.7809    5.6339   -1.5746 H   0  0  0  0  0
   13.1229    5.2146   -0.3314 H   0  0  0  0  0
   12.4171    5.3087    1.9283 H   0  0  0  0  0
   10.1671    5.2097    2.3469 H   0  0  0  0  0
   11.6815    2.9291    3.5513 H   0  0  0  0  0
   13.1888    3.8925    3.6281 H   0  0  0  0  0
   13.0905    0.9209    2.8474 H   0  0  0  0  0
   13.4712    1.5099    4.4864 H   0  0  0  0  0
   14.8213    2.2825    2.1181 H   0  0  0  0  0
   12.6295    2.8455   -0.3036 H   0  0  0  0  0
   10.3243    7.3917   -0.1229 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  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 25  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
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 12 14  1  0  0  0
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 29 32  1  0  0  0
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 32 33  1  0  0  0
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 34 61  1  0  0  0
 35 62  1  0  0  0
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 37 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3098244

>  <PubChem CID>
71607663

>  <Formula>
C23H27F3N6O4S

>  <Molecular Weight>
540.562000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC(=C(C=C4)F)F)N=NN2C5C(C(C(C5F)OCCO)O)O

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

>  <InChI Std. ID>
InChI=1S/C23H27F3N6O4S/c1-2-7-37-23-28-21(27-14-9-11(14)10-3-4-12(24)13(25)8-10)16-22(29-23)32(31-30-16)17-15(26)20(36-6-5-33)19(35)18(17)34/h3-4,8,11,14-15,17-20,33-35H,2,5-7,9H2,1H3,(H,27,28,29)/t11-,14+,15+,17+,18-,19-,20-/m0/s1

>  <InChI Key>
ADSXXBQAMBPANE-BDXXABRASA-N

