
 CHEMBL3290105

 60 63  0  0  0  0  0  0  0  0999 V2000
    6.0662    3.6844    2.2419 C   0  0  0  0  0
    5.6619    2.7496    1.2430 O   0  0  0  0  0
    4.3984    2.9479    0.7321 C   0  0  0  0  0
    3.6293    1.8062    0.3836 C   0  0  0  0  0
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    1.8594    3.3327   -0.3559 C   0  0  0  0  0
    2.6439    4.4341   -0.0329 C   0  0  0  0  0
    3.9113    4.2433    0.5023 C   0  0  0  0  0
    1.5513    0.9336   -0.4391 O   0  0  0  0  0
    0.6657    1.0835   -1.5503 C   0  0  0  0  0
    4.1511    0.4383    0.6684 C   0  0  0  0  0
    4.7997    0.0075    1.8147 C   0  0  0  0  0
    5.0111   -1.3809    1.6838 C   0  0  0  0  0
    4.4579   -1.8391    0.5475 N   0  0  0  0  0
    4.0631   -0.7073   -0.1271 N   0  0  0  0  0
    3.7097   -0.8383   -1.5023 C   0  0  0  0  0
    3.0960   -2.0265   -1.9362 C   0  0  0  0  0
    2.6868   -2.1565   -3.2645 C   0  0  0  0  0
    2.9260   -1.1213   -4.1602 C   0  0  0  0  0
    3.5722    0.0417   -3.7548 C   0  0  0  0  0
    3.9651    0.1894   -2.4220 C   0  0  0  0  0
    2.5264   -1.2439   -5.4327 F   0  0  0  0  0
    5.7496   -2.2343    2.6387 C   0  0  0  0  0
    6.3225   -1.7457    3.6110 O   0  0  0  0  0
    5.8011   -3.5776    2.3169 N   0  0  0  0  0
    6.7605   -4.5167    2.9608 C   0  0  0  0  0
    6.5771   -4.6001    4.5077 C   0  0  0  0  0
    5.6045   -5.6570    5.0284 C   0  0  0  0  0
    5.7979   -7.0001    4.3497 C   0  0  0  0  0
    5.5777   -6.8360    2.8569 C   0  0  0  0  0
    6.6307   -5.9070    2.2669 C   0  0  0  0  0
    8.2339   -4.1019    2.6679 C   0  0  0  0  0
    9.2348   -4.5635    3.1998 O   0  0  0  0  0
    8.3835   -3.2587    1.6259 O   0  0  0  0  0
    6.8759    3.2284    2.8197 H   0  0  0  0  0
    5.2537    3.9216    2.9386 H   0  0  0  0  0
    6.4588    4.5941    1.7772 H   0  0  0  0  0
    0.8602    3.5173   -0.7390 H   0  0  0  0  0
    2.2639    5.4405   -0.1907 H   0  0  0  0  0
    4.5094    5.1202    0.7305 H   0  0  0  0  0
    1.1473    1.5896   -2.3956 H   0  0  0  0  0
   -0.2423    1.6149   -1.2501 H   0  0  0  0  0
    0.3727    0.0844   -1.8860 H   0  0  0  0  0
    5.0920    0.6180    2.6581 H   0  0  0  0  0
    2.8883   -2.8329   -1.2351 H   0  0  0  0  0
    2.1770   -3.0540   -3.6018 H   0  0  0  0  0
    3.7641    0.8282   -4.4788 H   0  0  0  0  0
    4.4865    1.0966   -2.1290 H   0  0  0  0  0
    5.4912   -3.7637    1.3654 H   0  0  0  0  0
    6.2585   -3.6424    4.9295 H   0  0  0  0  0
    7.5457   -4.8033    4.9840 H   0  0  0  0  0
    5.7467   -5.7737    6.1096 H   0  0  0  0  0
    4.5722   -5.3161    4.8830 H   0  0  0  0  0
    6.8080   -7.3817    4.5456 H   0  0  0  0  0
    5.0936   -7.7321    4.7575 H   0  0  0  0  0
    5.6402   -7.8147    2.3679 H   0  0  0  0  0
    4.5720   -6.4439    2.6625 H   0  0  0  0  0
    7.5903   -6.4407    2.3174 H   0  0  0  0  0
    6.4285   -5.7803    1.1949 H   0  0  0  0  0
    9.3532   -3.1409    1.5686 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
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 19 20  1  0  0  0
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 23 24  2  0  0  0
 25 26  1  0  0  0
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 26 31  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
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 28 29  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3290105

>  <PubChem CID>
90644398

>  <Formula>
C25H26FN3O5

>  <Molecular Weight>
467.497000

>  <IUPAC Name>
1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=CC=C(C=C3)F)C(=O)NC4(CCCCC4)C(=O)O

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=CC=C(C=C3)F)C(=O)NC4(CCCCC4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H26FN3O5/c1-33-20-7-6-8-21(34-2)22(20)19-15-18(28-29(19)17-11-9-16(26)10-12-17)23(30)27-25(24(31)32)13-4-3-5-14-25/h6-12,15H,3-5,13-14H2,1-2H3,(H,27,30)(H,31,32)

>  <InChI Key>
DJDJKAVIQKSVPS-UHFFFAOYSA-N

