
 CHEMBL3731147

 76 81  0  0  0  0  0  0  0  0999 V2000
    2.3911    0.1198    1.9283 C   0  0  0  0  0
    3.4397    1.0113    2.5417 C   0  0  0  0  0
    4.0078    2.0996    1.8288 C   0  0  0  0  0
    5.0331    2.8357    2.4442 C   0  0  0  0  0
    5.4390    2.5566    3.7521 C   0  0  0  0  0
    4.8306    1.5291    4.4539 C   0  0  0  0  0
    3.8435    0.7538    3.8631 C   0  0  0  0  0
    5.2036    1.2755    5.7151 F   0  0  0  0  0
    3.5641    2.3587    0.5002 N   0  0  0  0  0
    3.8990    3.4681   -0.2943 C   0  0  0  0  0
    3.0089    4.4271   -0.6487 C   0  0  0  0  0
    3.4567    5.3975   -1.6784 C   0  0  0  0  0
    4.6652    5.5565   -2.1190 N   0  0  0  0  0
    5.5939    4.7188   -1.5731 C   0  0  0  0  0
    6.9697    4.7462   -1.5375 C   0  0  0  0  0
    7.3603    3.5366   -0.9616 C   0  0  0  0  0
    6.3179    2.8011   -0.5719 N   0  0  0  0  0
    5.2298    3.6022   -0.7891 N   0  0  0  0  0
    8.0270    5.9591   -2.0819 S   0  0  0  0  0
    8.8624    6.2604   -0.9423 O   0  0  0  0  0
    8.5919    5.3869   -3.2874 O   0  0  0  0  0
    7.2226    7.3248   -2.5727 N   0  0  0  0  0
    6.3737    8.0696   -1.7610 C   0  0  0  0  0
    6.2330    7.8131   -0.5719 O   0  0  0  0  0
    5.6789    9.0998   -2.3739 N   0  0  0  0  0
    4.7992    9.9423   -1.5605 C   0  0  0  0  0
    5.3976   11.3468   -1.4270 C   0  0  0  0  0
    5.6270   11.9226   -2.7253 O   0  0  0  0  0
    6.5356   11.1158   -3.4928 C   0  0  0  0  0
    5.9863    9.6942   -3.6794 C   0  0  0  0  0
    1.6396    4.4641   -0.0790 C   0  0  0  0  0
    1.0222    3.4057    0.0503 O   0  0  0  0  0
    1.1117    5.7070    0.2954 N   0  0  0  0  0
    1.9545    6.8397    0.7104 C   0  0  0  0  0
    1.2151    8.1683    0.5766 C   0  0  0  0  0
   -0.0765    8.1806    1.4175 C   0  0  0  0  0
   -0.9400    6.9961    0.9412 C   0  0  0  0  0
   -0.1997    5.6574    0.9422 C   0  0  0  0  0
    0.2045    8.2842    2.9158 C   0  0  0  0  0
    0.9912    9.3500    3.3939 C   0  0  0  0  0
    1.3038    9.4744    4.7501 C   0  0  0  0  0
    0.8186    8.5459    5.6632 C   0  0  0  0  0
    0.0060    7.5078    5.2207 C   0  0  0  0  0
   -0.3072    7.3852    3.8628 C   0  0  0  0  0
    2.7372   -0.2742    0.9672 H   0  0  0  0  0
    1.4578    0.6730    1.7850 H   0  0  0  0  0
    2.1730   -0.7424    2.5684 H   0  0  0  0  0
    5.5358    3.6453    1.9260 H   0  0  0  0  0
    6.2269    3.1367    4.2210 H   0  0  0  0  0
    3.4012   -0.0543    4.4385 H   0  0  0  0  0
    2.5497    2.1940    0.4722 H   0  0  0  0  0
    2.6630    6.0381   -2.0995 H   0  0  0  0  0
    8.3628    3.1552   -0.8071 H   0  0  0  0  0
    7.1063    7.3367   -3.5743 H   0  0  0  0  0
    4.6159    9.5091   -0.5731 H   0  0  0  0  0
    3.8399    9.9959   -2.0891 H   0  0  0  0  0
    4.7043   12.0020   -0.8911 H   0  0  0  0  0
    6.3440   11.3269   -0.8741 H   0  0  0  0  0
    6.6655   11.5967   -4.4673 H   0  0  0  0  0
    7.5094   11.1005   -2.9897 H   0  0  0  0  0
    5.0412    9.7325   -4.2339 H   0  0  0  0  0
    6.6959    9.1011   -4.2567 H   0  0  0  0  0
    2.8702    6.8984    0.1232 H   0  0  0  0  0
    2.2671    6.6578    1.7451 H   0  0  0  0  0
    1.8867    8.9918    0.8404 H   0  0  0  0  0
    0.9493    8.3219   -0.4786 H   0  0  0  0  0
   -0.6347    9.0942    1.1663 H   0  0  0  0  0
   -1.8660    6.9176    1.5221 H   0  0  0  0  0
   -1.2521    7.2034   -0.0921 H   0  0  0  0  0
   -0.0397    5.2888    1.9608 H   0  0  0  0  0
   -0.8270    4.9119    0.4348 H   0  0  0  0  0
    1.3725   10.1067    2.7116 H   0  0  0  0  0
    1.9250   10.2984    5.0918 H   0  0  0  0  0
    1.0634    8.6362    6.7180 H   0  0  0  0  0
   -0.3892    6.7883    5.9337 H   0  0  0  0  0
   -0.9611    6.5668    3.5788 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
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  2  3  2  0  0  0
  2  7  1  0  0  0
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  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3731147

>  <PubChem CID>
90312917

>  <Formula>
C30H32FN7O5S

>  <Molecular Weight>
621.688000

>  <IUPAC Name>
N-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylmorpholine-4-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C=CC(=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)N4CCOCC4)C(=O)N5CCC(CC5)C6=CC=CC=C6

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)N4CCOCC4)C(=O)N5CCC(CC5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C30H32FN7O5S/c1-20-17-23(31)7-8-25(20)34-27-24(29(39)36-11-9-22(10-12-36)21-5-3-2-4-6-21)18-32-28-26(19-33-38(27)28)44(41,42)35-30(40)37-13-15-43-16-14-37/h2-8,17-19,22,34H,9-16H2,1H3,(H,35,40)

>  <InChI Key>
DEEOPOAONNSEDV-UHFFFAOYSA-N

