
 CHEMBL2018573

 63 67  0  0  0  0  0  0  0  0999 V2000
   -1.7172    0.5331    0.3737 C   0  0  0  0  0
   -1.4375    1.4270    1.5830 C   0  0  0  0  0
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    0.1364    0.6449   -2.9159 N   0  0  0  0  0
    0.1159    0.3423   -4.2935 C   0  0  0  0  0
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    1.7539   -2.7424   -7.8903 C   0  0  0  0  0
    3.9909   -4.3560  -10.2477 F   0  0  0  0  0
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    2.1999    4.2579    0.9661 N   0  0  0  0  0
    2.2954    3.3209    1.9375 N   0  0  0  0  0
    2.8428    4.0213    2.9368 C   0  0  0  0  0
    3.0173    5.3531    2.5453 C   0  0  0  0  0
    2.5880    5.5152    1.2914 N   0  0  0  0  0
   -0.4294    0.8211    2.5814 C   0  0  0  0  0
   -0.9379   -0.4480    3.2274 C   0  0  0  0  0
   -0.5411   -1.7023    2.7347 C   0  0  0  0  0
   -1.0590   -2.8748    3.2854 C   0  0  0  0  0
   -1.9605   -2.7952    4.3388 C   0  0  0  0  0
   -2.3532   -1.5650    4.8525 C   0  0  0  0  0
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   -2.4612   -3.9207    4.8650 F   0  0  0  0  0
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   -0.3010    3.3104    1.5625 H   0  0  0  0  0
    0.2913    0.0632   -0.3299 H   0  0  0  0  0
    1.0437    0.8837   -2.5086 H   0  0  0  0  0
   -2.0244    0.0222   -4.5333 H   0  0  0  0  0
   -1.8902   -0.6446   -6.8674 H   0  0  0  0  0
    2.3647   -0.0168   -6.8327 H   0  0  0  0  0
    2.2585    0.6205   -4.4614 H   0  0  0  0  0
    1.0305   -0.9885  -10.7197 H   0  0  0  0  0
    2.7308   -2.5613  -11.6418 H   0  0  0  0  0
    3.1912   -4.3534   -7.7766 H   0  0  0  0  0
    1.4704   -2.8352   -6.8454 H   0  0  0  0  0
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    3.0699    3.5431    3.8790 H   0  0  0  0  0
    3.4148    6.1938    3.0970 H   0  0  0  0  0
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    0.5368    0.6213    2.1015 H   0  0  0  0  0
    0.1591   -1.7726    1.9050 H   0  0  0  0  0
   -0.7708   -3.8458    2.8959 H   0  0  0  0  0
   -3.0569   -1.5294    5.6777 H   0  0  0  0  0
   -2.1652    0.5694    4.6954 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
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  1 40  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2018573

>  <PubChem CID>
45377016

>  <Formula>
C28H25F2N5O3

>  <Molecular Weight>
517.537000

>  <IUPAC Name>
(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(triazol-2-yl)acetyl]pyrrolidine-2-carboxamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(CN(C1C(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)F)C(=O)CN4N=CC=N4)CC5=CC=C(C=C5)F

>  <Isomeric SMILES>
C1[C@H](CN([C@@H]1C(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)F)C(=O)CN4N=CC=N4)CC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C28H25F2N5O3/c29-21-3-1-19(2-4-21)15-20-16-26(34(17-20)27(36)18-35-31-13-14-32-35)28(37)33-23-7-11-25(12-8-23)38-24-9-5-22(30)6-10-24/h1-14,20,26H,15-18H2,(H,33,37)/t20-,26+/m1/s1

>  <InChI Key>
ACUYMTWKMROFBQ-IBVKSMDESA-N

