
 CHEMBL3817879

 72 75  0  0  0  0  0  0  0  0999 V2000
    0.6473    1.4596    0.3943 C   0  0  0  0  0
    1.8700    1.2763    1.0998 O   0  0  0  0  0
    2.6570    2.3908    1.2601 C   0  0  0  0  0
    4.0431    2.1772    1.4375 C   0  0  0  0  0
    4.8964    3.2858    1.6385 C   0  0  0  0  0
    4.3703    4.5797    1.6441 C   0  0  0  0  0
    3.0013    4.7799    1.4716 C   0  0  0  0  0
    2.1473    3.6926    1.2853 C   0  0  0  0  0
    6.2430    3.0273    1.7291 O   0  0  0  0  0
    6.9994    3.9260    2.5307 C   0  0  0  0  0
    4.6093    0.8201    1.4142 C   0  0  0  0  0
    5.2762    0.1632    2.4302 C   0  0  0  0  0
    5.6083   -1.1202    1.9379 C   0  0  0  0  0
    5.0699   -1.2984    0.7242 N   0  0  0  0  0
    4.5552   -0.0864    0.3649 N   0  0  0  0  0
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    4.0975    1.3382   -1.6104 C   0  0  0  0  0
    2.7785    0.4461   -4.8757 F   0  0  0  0  0
    6.4116   -2.1104    2.6739 C   0  0  0  0  0
    6.6173   -1.9811    3.8835 O   0  0  0  0  0
    7.0290   -3.1760    2.0613 N   0  0  0  0  0
    7.0007   -3.7393    0.7014 C   0  0  0  0  0
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    4.1158   -6.3874   -3.4585 C   0  0  0  0  0
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    7.3949   -2.7374   -0.3952 C   0  0  0  0  0
    8.4515   -3.2852   -1.3154 C   0  0  0  0  0
    9.3380   -4.0752   -1.0379 O   0  0  0  0  0
    8.3834   -2.7497   -2.5505 O   0  0  0  0  0
    0.2477    0.4691    0.1559 H   0  0  0  0  0
    0.8040    1.9921   -0.5503 H   0  0  0  0  0
   -0.0907    1.9731    1.0183 H   0  0  0  0  0
    5.0073    5.4505    1.7579 H   0  0  0  0  0
    2.5974    5.7897    1.4793 H   0  0  0  0  0
    1.0860    3.8904    1.1732 H   0  0  0  0  0
    6.5324    4.0814    3.5093 H   0  0  0  0  0
    7.1559    4.8766    2.0123 H   0  0  0  0  0
    7.9832    3.4753    2.6965 H   0  0  0  0  0
    5.5235    0.5668    3.4032 H   0  0  0  0  0
    3.6769   -2.0193   -1.2184 H   0  0  0  0  0
    2.8849   -1.7911   -3.5627 H   0  0  0  0  0
    3.6465    2.4184   -3.4296 H   0  0  0  0  0
    4.4768    2.2305   -1.1236 H   0  0  0  0  0
    7.5333   -3.7232    2.7480 H   0  0  0  0  0
    7.7718   -4.5187    0.7555 H   0  0  0  0  0
    4.8412   -3.7790    0.4860 H   0  0  0  0  0
    5.5091   -5.1656    1.3132 H   0  0  0  0  0
    6.5191   -5.9361   -0.8822 H   0  0  0  0  0
    5.6662   -4.6314   -1.6939 H   0  0  0  0  0
    4.3965   -6.8678   -0.0277 H   0  0  0  0  0
    2.9924   -4.7587   -0.0313 H   0  0  0  0  0
    2.2231   -6.1623   -0.7293 H   0  0  0  0  0
    1.8165   -4.1681   -2.1195 H   0  0  0  0  0
    3.5490   -3.9163   -2.3132 H   0  0  0  0  0
    1.9634   -6.3095   -3.3237 H   0  0  0  0  0
    2.6700   -5.0242   -4.3010 H   0  0  0  0  0
    4.0633   -7.1082   -4.2822 H   0  0  0  0  0
    4.9366   -5.6999   -3.6939 H   0  0  0  0  0
    3.6712   -7.9208   -2.0264 H   0  0  0  0  0
    5.3904   -7.6216   -2.2271 H   0  0  0  0  0
    7.8093   -1.8152    0.0280 H   0  0  0  0  0
    6.5259   -2.4790   -1.0087 H   0  0  0  0  0
    9.1467   -3.1391   -3.0262 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
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  9 10  1  0  0  0
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 31 32  1  0  0  0
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 31 63  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
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 33 67  1  0  0  0
 34 68  1  0  0  0
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 36 38  1  0  0  0
 36 37  2  0  0  0
 38 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3817879

>  <PubChem CID>
127051280

>  <Formula>
C29H34FN3O5

>  <Molecular Weight>
523.605000

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

>  <XlogP>
6.2

>  <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(CCC4CCCCC4)CC(=O)O

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=CC=C(C=C3)F)C(=O)N[C@@H](CCC4CCCCC4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C29H34FN3O5/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/h6,9-10,12-13,15-16,18-19,21H,3-5,7-8,11,14,17H2,1-2H3,(H,31,36)(H,34,35)/t21-/m0/s1

>  <InChI Key>
CPULTTQFADDSLA-NRFANRHFSA-N

