
 CHEMBL1837016

 48 51  0  0  0  0  0  0  0  0999 V2000
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    2.3839   -1.6496    0.4344 C   0  0  0  0  0
    2.6865   -2.9105    0.6469 N   0  0  0  0  0
    4.0124   -3.0718    0.4273 N   0  0  0  0  0
    4.5407   -1.9098    0.0984 C   0  0  0  0  0
    3.5393   -0.9293    0.1228 N   0  0  0  0  0
    3.6330    0.4782   -0.1261 C   0  0  0  0  0
    2.7690    1.3729    0.5237 C   0  0  0  0  0
    2.8120    2.7462    0.2488 C   0  0  0  0  0
    3.7295    3.2631   -0.6731 C   0  0  0  0  0
    4.6098    2.3764   -1.3014 C   0  0  0  0  0
    4.5597    1.0030   -1.0318 C   0  0  0  0  0
    3.7878    4.7366   -0.9927 C   0  0  0  0  0
    4.9821    5.2945   -0.6520 F   0  0  0  0  0
    3.6239    4.9862   -2.3213 F   0  0  0  0  0
    2.8349    5.4712   -0.3546 F   0  0  0  0  0
    6.0209   -1.7246   -0.1230 C   0  0  0  0  0
    6.8614   -2.6207    0.8102 C   0  0  0  0  0
    6.9327   -4.0912    0.3737 C   0  0  0  0  0
    7.3511   -4.1790   -1.0351 N   0  0  0  0  0
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    7.5649   -5.5076   -1.4792 C   0  0  0  0  0
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    7.1810   -7.2075   -3.0299 C   0  0  0  0  0
    6.9480   -5.9462   -2.6016 N   0  0  0  0  0
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    2.0697    1.0437    1.2869 H   0  0  0  0  0
    2.1212    3.4135    0.7659 H   0  0  0  0  0
    5.3350    2.7500   -2.0248 H   0  0  0  0  0
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    7.4194   -1.5555   -1.7467 H   0  0  0  0  0
    5.7433   -1.4819   -2.2835 H   0  0  0  0  0
    9.0009   -5.9876    0.0648 H   0  0  0  0  0
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    8.1825   -9.0885   -2.7803 H   0  0  0  0  0
    6.6457   -7.4908   -3.9316 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
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  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1837016

>  <PubChem CID>
56672568

>  <Formula>
C20H20F3N5

>  <Molecular Weight>
387.410000

>  <IUPAC Name>
2-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NN=C(N1C2=CC=C(C=C2)C(F)(F)F)C3CCN(CC3)C4=CC=CC=N4

>  <Isomeric SMILES>
CC1=NN=C(N1C2=CC=C(C=C2)C(F)(F)F)C3CCN(CC3)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C20H20F3N5/c1-14-25-26-19(28(14)17-7-5-16(6-8-17)20(21,22)23)15-9-12-27(13-10-15)18-4-2-3-11-24-18/h2-8,11,15H,9-10,12-13H2,1H3

>  <InChI Key>
BBIMUOMBAXOPSX-UHFFFAOYSA-N

