
 CHEMBL2087799

 71 75  0  0  0  0  0  0  0  0999 V2000
    1.0718    2.5243    0.9847 C   0  0  0  0  0
    2.4873    2.5295    0.8708 O   0  0  0  0  0
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    9.6666   -2.5379    3.7945 C   0  0  0  0  0
   12.7521   -1.2171    1.0808 N   0  0  0  0  0
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   13.6619   -3.7820   -1.5309 O   0  0  0  0  0
    7.0180    1.5954   -2.0106 O   0  0  0  0  0
    7.5306    0.3550   -2.4965 C   0  0  0  0  0
    0.7294    3.5586    1.0719 H   0  0  0  0  0
    0.7626    1.9771    1.8803 H   0  0  0  0  0
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    2.5833    0.7390   -0.1736 H   0  0  0  0  0
    2.7247    0.5970    1.5881 H   0  0  0  0  0
    4.5125    1.4557   -1.5436 H   0  0  0  0  0
    4.8153    1.2710    2.7313 H   0  0  0  0  0
    7.9139    0.5714    4.5856 H   0  0  0  0  0
    6.6899   -0.2918    3.6454 H   0  0  0  0  0
    6.3004    1.2772    4.4477 H   0  0  0  0  0
    8.8539    3.4813   -0.4594 H   0  0  0  0  0
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   12.6833    1.5705   -0.0932 H   0  0  0  0  0
    9.6212   -3.3970    4.4682 H   0  0  0  0  0
    8.6842   -2.0575    3.7805 H   0  0  0  0  0
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   13.2954    0.5408    2.1450 H   0  0  0  0  0
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   15.5481    0.1657    3.9136 H   0  0  0  0  0
   12.5490   -3.3197    0.7863 H   0  0  0  0  0
   14.1737   -2.7786    1.0145 H   0  0  0  0  0
   12.4828   -2.1166   -1.4550 H   0  0  0  0  0
   14.4118   -0.5098   -1.0196 H   0  0  0  0  0
   14.5677   -1.4241   -2.5209 H   0  0  0  0  0
   16.1209   -3.1911   -2.6602 H   0  0  0  0  0
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    7.0812   -0.5199   -2.0148 H   0  0  0  0  0
    8.6185    0.3329   -2.3745 H   0  0  0  0  0
    7.3124    0.3017   -3.5683 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
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  2  3  1  0  0  0
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 36 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2087799

>  <PubChem CID>
60155989

>  <Formula>
C27H35N3O5S

>  <Molecular Weight>
513.653000

>  <IUPAC Name>
N-(cyclopropylmethyl)-7-[2,6-dimethoxy-4-(methoxymethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrazolo[1,5-a]pyridin-3-amine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COCC1=CC(=C(C(=C1)OC)C2=CC=CC3=C(C(=NN32)SC)N(CC4CC4)CC5COCCO5)OC

>  <Isomeric SMILES>
COCC1=CC(=C(C(=C1)OC)C2=CC=CC3=C(C(=NN32)SC)N(CC4CC4)CC5COCCO5)OC

>  <InChI Std. ID>
InChI=1S/C27H35N3O5S/c1-31-16-19-12-23(32-2)25(24(13-19)33-3)21-6-5-7-22-26(27(36-4)28-30(21)22)29(14-18-8-9-18)15-20-17-34-10-11-35-20/h5-7,12-13,18,20H,8-11,14-17H2,1-4H3

>  <InChI Key>
AQWYSBBQJKLCHB-UHFFFAOYSA-N

