
 CHEMBL3818742

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.6311    2.0644    6.0744 C   0  0  0  0  0
    0.8344    2.1606    4.5678 C   0  0  0  0  0
    2.0038    1.2913    4.1171 C   0  0  0  0  0
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    1.1398   -0.8298    2.1965 C   0  0  0  0  0
    2.0138   -1.3402    1.5145 O   0  0  0  0  0
    0.2859    0.0641    1.6497 O   0  0  0  0  0
    1.0867   -2.4718    3.9881 N   0  0  0  0  0
    0.2731   -3.4595    3.4927 C   0  0  0  0  0
   -0.6789   -3.2492    2.7422 O   0  0  0  0  0
    0.6632   -4.8149    3.9339 C   0  0  0  0  0
    1.6073   -5.0111    4.8672 N   0  0  0  0  0
    1.7441   -6.3645    4.9614 N   0  0  0  0  0
    0.7536   -7.0399    4.2413 C   0  0  0  0  0
    0.1186   -6.0462    3.5095 C   0  0  0  0  0
    0.3957   -8.4709    4.3211 C   0  0  0  0  0
    0.5022   -9.2013    5.5160 C   0  0  0  0  0
    0.1743  -10.5595    5.5691 C   0  0  0  0  0
   -0.3255  -11.2000    4.4404 C   0  0  0  0  0
   -0.4946  -10.4815    3.2604 C   0  0  0  0  0
   -0.1313   -9.1310    3.1995 C   0  0  0  0  0
    2.8260   -6.8786    5.7371 C   0  0  0  0  0
    3.4348   -8.1037    5.4265 C   0  0  0  0  0
    4.4550   -8.6008    6.2417 C   0  0  0  0  0
    4.8701   -7.8722    7.3505 C   0  0  0  0  0
    4.3016   -6.6399    7.6505 C   0  0  0  0  0
    3.2887   -6.1320    6.8346 C   0  0  0  0  0
    5.8339   -8.3630    8.1399 F   0  0  0  0  0
    1.5079    2.4763    6.5909 H   0  0  0  0  0
   -0.2288    2.6728    6.3753 H   0  0  0  0  0
    1.0289    3.2045    4.2940 H   0  0  0  0  0
   -0.0828    1.8596    4.0486 H   0  0  0  0  0
    2.1427    1.3914    3.0361 H   0  0  0  0  0
    2.9209    1.6972    4.5654 H   0  0  0  0  0
    2.8785   -0.6298    4.3900 H   0  0  0  0  0
    1.3727   -1.3095    6.3540 H   0  0  0  0  0
    2.4787    0.0264    6.6026 H   0  0  0  0  0
   -0.5229    0.2456    6.0858 H   0  0  0  0  0
    0.3274    0.5709    7.5925 H   0  0  0  0  0
   -0.1535   -0.8007    3.9163 H   0  0  0  0  0
    0.5261    0.0685    0.6992 H   0  0  0  0  0
    1.8748   -2.7863    4.5400 H   0  0  0  0  0
   -0.6950   -6.1749    2.8080 H   0  0  0  0  0
    0.8481   -8.7296    6.4333 H   0  0  0  0  0
    0.3018  -11.1127    6.4968 H   0  0  0  0  0
   -0.5949  -12.2525    4.4842 H   0  0  0  0  0
   -0.9115  -10.9715    2.3833 H   0  0  0  0  0
   -0.2718   -8.6020    2.2600 H   0  0  0  0  0
    3.1473   -8.6772    4.5482 H   0  0  0  0  0
    4.9285   -9.5521    6.0181 H   0  0  0  0  0
    4.6423   -6.0874    8.5203 H   0  0  0  0  0
    2.8372   -5.1748    7.0901 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 23 50  1  0  0  0
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 25 30  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 53  1  0  0  0
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 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3818742

>  <PubChem CID>
118568780

>  <Formula>
C24H24FN3O3

>  <Molecular Weight>
421.472000

>  <IUPAC Name>
(2S)-2-cyclohexyl-2-[[1-(4-fluorophenyl)-5-phenylpyrazole-3-carbonyl]amino]acetic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(CC1)C(C(=O)O)NC(=O)C2=NN(C(=C2)C3=CC=CC=C3)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CCC(CC1)[C@@H](C(=O)O)NC(=O)C2=NN(C(=C2)C3=CC=CC=C3)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C24H24FN3O3/c25-18-11-13-19(14-12-18)28-21(16-7-3-1-4-8-16)15-20(27-28)23(29)26-22(24(30)31)17-9-5-2-6-10-17/h1,3-4,7-8,11-15,17,22H,2,5-6,9-10H2,(H,26,29)(H,30,31)/t22-/m0/s1

>  <InChI Key>
AROICVXZIHBWSI-QFIPXVFZSA-N

