
 CHEMBL1916285

 75 78  0  0  0  0  0  0  0  0999 V2000
    3.9067    1.3703    2.8429 C   0  0  0  0  0
    4.5325    2.0493    1.6772 C   0  0  0  0  0
    5.2117    3.1792    1.9020 N   0  0  0  0  0
    5.4966    3.6785    0.6738 N   0  0  0  0  0
    5.2708    2.7155   -0.2986 C   0  0  0  0  0
    4.5430    1.6968    0.3021 C   0  0  0  0  0
    3.9939    0.5849   -0.4536 C   0  0  0  0  0
    3.9778    0.6482   -1.6838 O   0  0  0  0  0
    3.5200   -0.4863    0.2554 N   0  0  0  0  0
    2.8504   -1.6334   -0.3674 C   0  0  0  0  0
    3.2978   -2.9000    0.3724 C   0  0  0  0  0
    1.2926   -1.4420   -0.4323 C   0  0  0  0  0
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    0.9332   -0.2339   -1.3247 C   0  0  0  0  0
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    5.6301    2.7024   -1.6510 N   0  0  0  0  0
    7.1095    2.1549   -2.1318 S   0  0  0  0  0
    7.1451    2.1564   -3.5815 O   0  0  0  0  0
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    8.2673    3.3941   -1.5880 C   0  0  0  0  0
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    9.6491    4.3007    0.1687 C   0  0  0  0  0
   10.0874    5.2946   -0.7049 C   0  0  0  0  0
    9.6593    5.3237   -2.0437 C   0  0  0  0  0
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   10.2299    6.3598   -2.9927 C   0  0  0  0  0
   11.3664    5.8763   -3.8000 N   0  0  0  0  0
   12.5016    5.4270   -2.9595 C   0  0  0  0  0
   13.7493    5.0902   -3.7908 C   0  0  0  0  0
   14.1666    6.2166   -4.5684 O   0  0  0  0  0
   13.1132    6.6049   -5.4575 C   0  0  0  0  0
   11.8413    6.9757   -4.6778 C   0  0  0  0  0
    5.8799    5.0416    0.5358 C   0  0  0  0  0
    6.2172    5.7755    1.6858 C   0  0  0  0  0
    6.5730    7.1213    1.5858 C   0  0  0  0  0
    6.5874    7.7466    0.3423 C   0  0  0  0  0
    6.2377    7.0307   -0.8012 C   0  0  0  0  0
    5.8773    5.6828   -0.7093 C   0  0  0  0  0
    4.5104    0.5125    3.1549 H   0  0  0  0  0
    2.8962    1.0283    2.6016 H   0  0  0  0  0
    3.8180    2.0496    3.6981 H   0  0  0  0  0
    3.6146   -0.5143    1.2584 H   0  0  0  0  0
    3.2245   -1.7136   -1.3966 H   0  0  0  0  0
    2.9994   -2.8825    1.4257 H   0  0  0  0  0
    4.3908   -2.9845    0.3524 H   0  0  0  0  0
    2.8972   -3.8071   -0.0878 H   0  0  0  0  0
    0.8424   -2.0639    1.6251 H   0  0  0  0  0
    1.1039   -0.3216    1.4456 H   0  0  0  0  0
   -0.4024   -1.0515    0.8927 H   0  0  0  0  0
    1.3825   -0.3307   -2.3193 H   0  0  0  0  0
    1.2687    0.7113   -0.8866 H   0  0  0  0  0
   -0.1514   -0.1509   -1.4614 H   0  0  0  0  0
    1.0818   -2.9407   -2.0158 H   0  0  0  0  0
   -0.4457   -2.5090   -1.2353 H   0  0  0  0  0
    0.6914   -3.5576   -0.3988 H   0  0  0  0  0
    4.9414    2.2494   -2.2527 H   0  0  0  0  0
    8.4383    2.5506    0.4103 H   0  0  0  0  0
   10.0196    4.2765    1.1910 H   0  0  0  0  0
   10.7999    6.0355   -0.3452 H   0  0  0  0  0
    8.4177    4.3661   -3.5250 H   0  0  0  0  0
   10.5045    7.2562   -2.4201 H   0  0  0  0  0
    9.4192    6.6722   -3.6653 H   0  0  0  0  0
   12.2280    4.5241   -2.4035 H   0  0  0  0  0
   12.7633    6.2123   -2.2384 H   0  0  0  0  0
   14.5751    4.8237   -3.1230 H   0  0  0  0  0
   13.5692    4.2352   -4.4535 H   0  0  0  0  0
   13.4657    7.4738   -6.0226 H   0  0  0  0  0
   12.9239    5.7959   -6.1726 H   0  0  0  0  0
   12.0602    7.8639   -4.0698 H   0  0  0  0  0
   11.0559    7.2426   -5.3941 H   0  0  0  0  0
    6.2095    5.3150    2.6730 H   0  0  0  0  0
    6.8311    7.6824    2.4811 H   0  0  0  0  0
    6.8578    8.7973    0.2670 H   0  0  0  0  0
    6.2334    7.5309   -1.7671 H   0  0  0  0  0
    5.5737    5.1849   -1.6238 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  6  1  0  0  0
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  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
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 17 19  2  0  0  0
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 32 70  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1916285

>  <PubChem CID>
57392965

>  <Formula>
C28H37N5O4S

>  <Molecular Weight>
539.695000

>  <IUPAC Name>
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NN(C(=C1C(=O)NC(C)C(C)(C)C)NS(=O)(=O)C2=CC=CC(=C2)CN3CCOCC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=NN(C(=C1C(=O)N[C@@H](C)C(C)(C)C)NS(=O)(=O)C2=CC=CC(=C2)CN3CCOCC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H37N5O4S/c1-20-25(27(34)29-21(2)28(3,4)5)26(33(30-20)23-11-7-6-8-12-23)31-38(35,36)24-13-9-10-22(18-24)19-32-14-16-37-17-15-32/h6-13,18,21,31H,14-17,19H2,1-5H3,(H,29,34)/t21-/m0/s1

>  <InChI Key>
APVDYTYHJFKIEK-NRFANRHFSA-N

