
 CHEMBL3290099

 69 73  0  0  0  0  0  0  0  0999 V2000
    0.2277    1.5591   -0.1974 C   0  0  0  0  0
    1.4454    1.3495    0.5139 O   0  0  0  0  0
    2.3797    2.3522    0.4196 C   0  0  0  0  0
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    6.0057    2.7753    0.9187 O   0  0  0  0  0
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    3.9151   -0.5626    0.1944 N   0  0  0  0  0
    3.0038   -0.8836   -0.8645 C   0  0  0  0  0
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    1.9446    1.5565   -4.1965 C   0  0  0  0  0
    3.0616    1.8963   -3.4485 C   0  0  0  0  0
    3.4572    1.0865   -2.3806 C   0  0  0  0  0
    2.7256   -0.0579   -1.9889 C   0  0  0  0  0
    6.1969   -1.9648    2.5683 C   0  0  0  0  0
    6.7155   -1.5760    3.6095 O   0  0  0  0  0
    6.4589   -3.1989    2.0055 N   0  0  0  0  0
    7.5342   -4.0503    2.5083 C   0  0  0  0  0
    7.3339   -5.5221    2.0677 C   0  0  0  0  0
    8.4573   -6.4558    2.5629 C   0  0  0  0  0
    8.4053   -6.7067    4.0692 C   0  0  0  0  0
    7.0389   -7.2232    4.5096 C   0  0  0  0  0
    5.9036   -6.3248    4.0287 C   0  0  0  0  0
    5.9735   -6.0911    2.5209 C   0  0  0  0  0
    8.8361   -3.4885    1.9300 C   0  0  0  0  0
    9.0770   -3.2806    0.7498 O   0  0  0  0  0
    9.7472   -3.1777    2.8746 O   0  0  0  0  0
   -0.2722    0.5920   -0.3052 H   0  0  0  0  0
    0.3991    1.9573   -1.2041 H   0  0  0  0  0
   -0.4374    2.2196    0.3682 H   0  0  0  0  0
    5.0520    5.1832    0.3324 H   0  0  0  0  0
    2.6945    5.7165   -0.1148 H   0  0  0  0  0
    0.9899    3.9729   -0.0194 H   0  0  0  0  0
    5.9349    3.9996    2.6347 H   0  0  0  0  0
    7.0626    4.5157    1.3292 H   0  0  0  0  0
    7.4389    3.1161    2.3455 H   0  0  0  0  0
    5.4155    0.8671    2.7173 H   0  0  0  0  0
    2.5332   -2.7648    0.1366 H   0  0  0  0  0
    0.7660   -3.4169   -1.4201 H   0  0  0  0  0
    0.1290   -1.9285   -3.2694 H   0  0  0  0  0
    0.4048    0.1106   -4.5287 H   0  0  0  0  0
    1.6254    2.1859   -5.0222 H   0  0  0  0  0
    3.6317    2.7892   -3.6901 H   0  0  0  0  0
    4.3690    1.3656   -1.8531 H   0  0  0  0  0
    6.1399   -3.2976    1.0443 H   0  0  0  0  0
    7.5646   -3.9571    3.5986 H   0  0  0  0  0
    7.3487   -5.5488    0.9686 H   0  0  0  0  0
    9.4431   -6.0656    2.2884 H   0  0  0  0  0
    8.3610   -7.4207    2.0468 H   0  0  0  0  0
    9.1749   -7.4376    4.3433 H   0  0  0  0  0
    8.6429   -5.7838    4.6103 H   0  0  0  0  0
    6.8904   -8.2353    4.1128 H   0  0  0  0  0
    7.0090   -7.3040    5.6020 H   0  0  0  0  0
    4.9422   -6.7860    4.2821 H   0  0  0  0  0
    5.9410   -5.3665    4.5593 H   0  0  0  0  0
    5.8060   -7.0485    2.0096 H   0  0  0  0  0
    5.1511   -5.4370    2.2114 H   0  0  0  0  0
   10.4601   -2.7223    2.3806 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  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
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  9 10  1  0  0  0
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 29 30  1  0  0  0
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 30 35  1  0  0  0
 30 31  1  0  0  0
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 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3290099

>  <PubChem CID>
90644392

>  <Formula>
C30H31N3O5

>  <Molecular Weight>
513.594000

>  <IUPAC Name>
(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=CC=CC4=CC=CC=C43)C(=O)NC(C5CCCCC5)C(=O)O

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=CC=CC4=CC=CC=C43)C(=O)N[C@@H](C5CCCCC5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H31N3O5/c1-37-25-16-9-17-26(38-2)27(25)24-18-22(29(34)31-28(30(35)36)20-11-4-3-5-12-20)32-33(24)23-15-8-13-19-10-6-7-14-21(19)23/h6-10,13-18,20,28H,3-5,11-12H2,1-2H3,(H,31,34)(H,35,36)/t28-/m0/s1

>  <InChI Key>
CROGQCMVECQNQB-NDEPHWFRSA-N

