
 CHEMBL1837020

 48 51  0  0  0  0  0  0  0  0999 V2000
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    2.7450   -1.2509   -0.3340 C   0  0  0  0  0
    3.1644   -1.8889   -1.4021 N   0  0  0  0  0
    4.5132   -2.0675   -1.2907 N   0  0  0  0  0
    4.9221   -1.5383   -0.1564 C   0  0  0  0  0
    3.8151   -1.0580    0.5124 N   0  0  0  0  0
    3.7665   -0.4493    1.8289 C   0  0  0  0  0
    3.4030   -1.3996    2.9522 C   0  0  0  0  0
    3.3439   -0.8787    4.2576 C   0  0  0  0  0
    3.0268   -1.7022    5.3405 C   0  0  0  0  0
    2.7632   -3.0530    5.1461 C   0  0  0  0  0
    2.8144   -3.5851    3.8602 C   0  0  0  0  0
    3.1305   -2.7658    2.7717 C   0  0  0  0  0
    2.9658   -1.0371    6.9262 Cl  0  0  0  0  0
    6.3527   -1.4311    0.3026 C   0  0  0  0  0
    6.7422   -2.5325    1.2978 C   0  0  0  0  0
    6.9849   -3.8822    0.6205 C   0  0  0  0  0
    8.0024   -3.7173   -0.4285 N   0  0  0  0  0
    7.5596   -2.7970   -1.4909 C   0  0  0  0  0
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    9.5948   -7.0302   -0.8190 C   0  0  0  0  0
    8.9264   -7.5037   -1.9380 C   0  0  0  0  0
    7.9787   -6.6828   -2.5202 C   0  0  0  0  0
    7.6684   -5.4507   -2.0638 N   0  0  0  0  0
    1.2984    0.1816    0.3300 H   0  0  0  0  0
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    0.7657   -0.8567   -0.9914 H   0  0  0  0  0
    3.0378    0.3681    1.7883 H   0  0  0  0  0
    4.7425   -0.0006    2.0341 H   0  0  0  0  0
    3.5483    0.1751    4.4357 H   0  0  0  0  0
    2.5181   -3.6960    5.9876 H   0  0  0  0  0
    2.6095   -4.6416    3.7002 H   0  0  0  0  0
    3.1629   -3.2292    1.7859 H   0  0  0  0  0
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    6.0456   -4.2770    0.2096 H   0  0  0  0  0
    8.3389   -2.7103   -2.2594 H   0  0  0  0  0
    6.6474   -3.1517   -1.9848 H   0  0  0  0  0
    8.2991   -1.0258   -0.5274 H   0  0  0  0  0
    6.9897   -0.7171   -1.6631 H   0  0  0  0  0
    9.7964   -5.3710    0.5442 H   0  0  0  0  0
   10.3542   -7.6340   -0.3329 H   0  0  0  0  0
    9.1389   -8.4835   -2.3494 H   0  0  0  0  0
    7.4218   -7.0004   -3.3954 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
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  4  5  2  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
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 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1837020

>  <PubChem CID>
10474163

>  <Formula>
C20H22ClN5

>  <Molecular Weight>
367.881000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NN=C(N1CC2=CC(=CC=C2)Cl)C3CCN(CC3)C4=CC=CC=N4

>  <Isomeric SMILES>
CC1=NN=C(N1CC2=CC(=CC=C2)Cl)C3CCN(CC3)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C20H22ClN5/c1-15-23-24-20(26(15)14-16-5-4-6-18(21)13-16)17-8-11-25(12-9-17)19-7-2-3-10-22-19/h2-7,10,13,17H,8-9,11-12,14H2,1H3

>  <InChI Key>
BZQLNYLDFAQCPR-UHFFFAOYSA-N

