
 CHEMBL3818972

 66 69  0  0  0  0  0  0  0  0999 V2000
    6.7182    3.8121    2.1952 C   0  0  0  0  0
    6.0090    2.8852    1.3728 O   0  0  0  0  0
    4.6559    3.1170    1.2637 C   0  0  0  0  0
    3.7767    2.0003    1.2217 C   0  0  0  0  0
    2.3853    2.2585    1.1278 C   0  0  0  0  0
    1.9203    3.5764    0.9921 C   0  0  0  0  0
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    1.5447    1.1740    1.1829 O   0  0  0  0  0
    0.1498    1.4152    1.3157 C   0  0  0  0  0
    4.3160    0.6208    1.3838 C   0  0  0  0  0
    5.3307    0.2198    2.2409 C   0  0  0  0  0
    5.4674   -1.1699    2.1011 C   0  0  0  0  0
    4.4942   -1.6654    1.3230 N   0  0  0  0  0
    3.9085   -0.5628    0.7548 N   0  0  0  0  0
    3.0988   -0.7900   -0.3986 C   0  0  0  0  0
    2.4463   -2.0322   -0.5313 C   0  0  0  0  0
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    1.5538   -1.3453   -2.6525 C   0  0  0  0  0
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    2.9841    0.1626   -1.4182 C   0  0  0  0  0
    0.8124   -1.6072   -3.7369 F   0  0  0  0  0
    6.4994   -2.0170    2.7114 C   0  0  0  0  0
    7.4296   -1.5557    3.3673 O   0  0  0  0  0
    6.3245   -3.3638    2.4788 N   0  0  0  0  0
    7.1789   -4.4045    3.0519 C   0  0  0  0  0
    6.6553   -4.8478    4.4380 C   0  0  0  0  0
    6.7023   -3.7243    5.4836 C   0  0  0  0  0
    6.2655   -4.1390    6.8684 C   0  0  0  0  0
    4.9873   -4.6682    7.0922 C   0  0  0  0  0
    4.5584   -4.9637    8.3871 C   0  0  0  0  0
    5.3989   -4.7260    9.4725 C   0  0  0  0  0
    6.6712   -4.1986    9.2634 C   0  0  0  0  0
    7.1026   -3.9059    7.9685 C   0  0  0  0  0
    7.2468   -5.5767    2.0696 C   0  0  0  0  0
    8.2436   -6.6107    2.5015 C   0  0  0  0  0
    9.4571   -6.4841    2.5229 O   0  0  0  0  0
    7.6630   -7.7533    2.9127 O   0  0  0  0  0
    7.6312    3.3209    2.5458 H   0  0  0  0  0
    6.1428    4.1104    3.0797 H   0  0  0  0  0
    7.0127    4.6885    1.6099 H   0  0  0  0  0
    0.8655    3.8053    0.8814 H   0  0  0  0  0
    2.4329    5.6668    0.8895 H   0  0  0  0  0
    4.8390    5.2773    1.1297 H   0  0  0  0  0
   -0.2495    1.9792    0.4663 H   0  0  0  0  0
   -0.0649    1.9190    2.2637 H   0  0  0  0  0
   -0.3569    0.4457    1.3260 H   0  0  0  0  0
    5.9261    0.8554    2.8825 H   0  0  0  0  0
    2.5214   -2.7869    0.2499 H   0  0  0  0  0
    1.1430   -3.2504   -1.7518 H   0  0  0  0  0
    2.1241    0.5984   -3.3551 H   0  0  0  0  0
    3.5161    1.1083   -1.3765 H   0  0  0  0  0
    5.4729   -3.6000    1.9759 H   0  0  0  0  0
    8.1852   -3.9847    3.1785 H   0  0  0  0  0
    7.2594   -5.6845    4.8105 H   0  0  0  0  0
    5.6301   -5.2232    4.3323 H   0  0  0  0  0
    6.0490   -2.8963    5.1893 H   0  0  0  0  0
    7.7238   -3.3255    5.5254 H   0  0  0  0  0
    4.3055   -4.8318    6.2613 H   0  0  0  0  0
    3.5615   -5.3644    8.5491 H   0  0  0  0  0
    5.0587   -4.9418   10.4815 H   0  0  0  0  0
    7.3242   -4.0010   10.1093 H   0  0  0  0  0
    8.0911   -3.4743    7.8258 H   0  0  0  0  0
    7.5478   -5.2335    1.0714 H   0  0  0  0  0
    6.2611   -6.0409    1.9418 H   0  0  0  0  0
    8.4126   -8.3255    3.1821 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
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
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 11 12  2  0  0  0
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 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
 33 62  1  0  0  0
 34 63  1  0  0  0
 35 36  1  0  0  0
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 36 38  1  0  0  0
 36 37  2  0  0  0
 38 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3818972

>  <PubChem CID>
127051222

>  <Formula>
C29H28FN3O5

>  <Molecular Weight>
517.557000

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

>  <XlogP>
5.1

>  <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)NC(CCC4=CC=CC=C4)CC(=O)O

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=CC=C(C=C3)F)C(=O)N[C@@H](CCC4=CC=CC=C4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C29H28FN3O5/c1-37-25-9-6-10-26(38-2)28(25)24-18-23(32-33(24)22-15-12-20(30)13-16-22)29(36)31-21(17-27(34)35)14-11-19-7-4-3-5-8-19/h3-10,12-13,15-16,18,21H,11,14,17H2,1-2H3,(H,31,36)(H,34,35)/t21-/m0/s1

>  <InChI Key>
BKIKIBZQDFIDCV-NRFANRHFSA-N

