
 CHEMBL3664600

 73 77  0  0  0  0  0  0  0  0999 V2000
    2.2654    1.2823   -2.6681 C   0  0  0  0  0
    3.1955    2.1630   -1.8548 C   0  0  0  0  0
    3.2835    1.6352   -0.5292 O   0  0  0  0  0
    4.5235    1.8183   -0.0319 C   0  0  0  0  0
    5.2842    0.7245    0.0150 N   0  0  0  0  0
    6.5041    1.2186    0.3275 N   0  0  0  0  0
    7.7722    0.6470    0.4463 C   0  0  0  0  0
    8.6942    1.5680    0.7909 C   0  0  0  0  0
    8.0338    3.1769    1.0170 S   0  0  0  0  0
    6.4580    2.5801    0.5632 C   0  0  0  0  0
    5.1775    3.0255    0.3612 C   0  0  0  0  0
    4.6458    4.2886    0.4577 N   0  0  0  0  0
    3.3066    4.4654    1.0376 C   0  0  0  0  0
    3.3994    4.6233    2.5313 C   0  0  0  0  0
    3.2087    5.9706    3.1866 C   0  0  0  0  0
    2.1560    4.9099    3.3377 C   0  0  0  0  0
    5.4529    5.5059    0.3187 C   0  0  0  0  0
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    5.7091    5.9557   -3.5449 C   0  0  0  0  0
    6.4547    7.1706   -3.5043 O   0  0  0  0  0
    5.9408    8.0827   -2.5364 C   0  0  0  0  0
    6.0138    7.4856   -1.1373 C   0  0  0  0  0
    8.0934   -0.7697    0.1896 C   0  0  0  0  0
    8.8044   -1.5388    1.1342 C   0  0  0  0  0
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    7.7312   -1.3880   -1.0226 C   0  0  0  0  0
    7.1309   -0.6354   -2.0047 O   0  0  0  0  0
    5.8979   -1.2103   -2.4438 C   0  0  0  0  0
    9.1398   -4.9083   -0.6185 C   0  0  0  0  0
   10.4364   -4.8885   -1.2078 O   0  0  0  0  0
   10.8709   -6.1913   -1.5673 C   0  0  0  0  0
    9.1500   -0.9565    2.3324 O   0  0  0  0  0
   10.5277   -1.1340    2.6626 C   0  0  0  0  0
    2.1519    1.6727   -3.6841 H   0  0  0  0  0
    1.2788    1.2183   -2.1988 H   0  0  0  0  0
    2.6606    0.2622   -2.7277 H   0  0  0  0  0
    2.7958    3.1821   -1.8055 H   0  0  0  0  0
    4.1707    2.1898   -2.3595 H   0  0  0  0  0
    9.7499    1.3769    0.9246 H   0  0  0  0  0
    2.6495    3.6185    0.8187 H   0  0  0  0  0
    2.8233    5.3399    0.5849 H   0  0  0  0  0
    4.1086    3.9311    2.9733 H   0  0  0  0  0
    2.9749    6.8277    2.5658 H   0  0  0  0  0
    3.8252    6.2035    4.0476 H   0  0  0  0  0
    2.0592    4.4240    4.3026 H   0  0  0  0  0
    1.2164    5.0437    2.8148 H   0  0  0  0  0
    6.5133    5.3358    0.5048 H   0  0  0  0  0
    5.1499    6.2365    1.0787 H   0  0  0  0  0
    4.2039    6.3308   -1.2375 H   0  0  0  0  0
    5.1853    4.3185   -2.2655 H   0  0  0  0  0
    6.8165    4.9485   -2.0049 H   0  0  0  0  0
    6.1393    5.3245   -4.3287 H   0  0  0  0  0
    4.6721    6.1722   -3.8283 H   0  0  0  0  0
    6.5468    8.9929   -2.5837 H   0  0  0  0  0
    4.9124    8.3554   -2.8004 H   0  0  0  0  0
    7.0682    7.3264   -0.8763 H   0  0  0  0  0
    5.5972    8.1899   -0.4090 H   0  0  0  0  0
    9.6234   -3.4768    1.6374 H   0  0  0  0  0
    7.8514   -3.1592   -2.2524 H   0  0  0  0  0
    6.0832   -1.9667   -3.2126 H   0  0  0  0  0
    5.2995   -0.4140   -2.8960 H   0  0  0  0  0
    5.3215   -1.6417   -1.6170 H   0  0  0  0  0
    8.4169   -5.3674   -1.3037 H   0  0  0  0  0
    9.1549   -5.4992    0.3052 H   0  0  0  0  0
   11.8657   -6.1108   -2.0135 H   0  0  0  0  0
   10.1930   -6.6323   -2.3043 H   0  0  0  0  0
   10.9353   -6.8315   -0.6824 H   0  0  0  0  0
   10.6895   -2.1070    3.1363 H   0  0  0  0  0
   10.7994   -0.3594    3.3863 H   0  0  0  0  0
   11.1776   -1.0160    1.7873 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 24  1  0  0  0
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 25 35  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
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 36 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3664600

>  <PubChem CID>
90654176

>  <Formula>
C27H37N3O5S

>  <Molecular Weight>
515.669000

>  <IUPAC Name>
N-(cyclopropylmethyl)-3-[2,6-dimethoxy-4-(methoxymethyl)phenyl]-6-ethoxy-N-(oxan-4-ylmethyl)pyrazolo[5,1-b][1,3]thiazol-7-amine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC1=NN2C(=CSC2=C1N(CC3CC3)CC4CCOCC4)C5=C(C=C(C=C5OC)COC)OC

>  <Isomeric SMILES>
CCOC1=NN2C(=CSC2=C1N(CC3CC3)CC4CCOCC4)C5=C(C=C(C=C5OC)COC)OC

>  <InChI Std. ID>
InChI=1S/C27H37N3O5S/c1-5-35-26-25(29(14-18-6-7-18)15-19-8-10-34-11-9-19)27-30(28-26)21(17-36-27)24-22(32-3)12-20(16-31-2)13-23(24)33-4/h12-13,17-19H,5-11,14-16H2,1-4H3

>  <InChI Key>
AKKHUEONFZEULN-UHFFFAOYSA-N

