
 CHEMBL2152108

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.2190   -2.0205    0.9145 C   0  0  0  0  0
   -0.2361   -2.3811    1.1626 C   0  0  0  0  0
   -0.3855   -3.0044    2.4365 O   0  0  0  0  0
   -0.0378   -2.1235    3.5019 C   0  0  0  0  0
    1.4311   -1.7347    3.4212 C   0  0  0  0  0
    1.8087   -1.1736    2.0467 C   0  0  0  0  0
    1.3603    0.2191    1.8989 N   0  0  0  0  0
    2.1144    1.2845    2.4172 C   0  0  0  0  0
    1.4770    2.4521    2.8934 C   0  0  0  0  0
    2.2047    3.5468    3.3785 C   0  0  0  0  0
    3.6009    3.5099    3.3766 C   0  0  0  0  0
    4.2507    2.3795    2.8743 C   0  0  0  0  0
    3.5146    1.2910    2.3899 C   0  0  0  0  0
    4.3962    4.6261    3.9369 C   0  0  0  0  0
    4.8017    5.6631    3.1507 C   0  0  0  0  0
    5.6011    6.7097    3.7211 C   0  0  0  0  0
    6.1212    7.7941    3.1811 N   0  0  0  0  0
    6.7901    8.4318    4.1865 C   0  0  0  0  0
    6.6777    7.7428    5.3759 C   0  0  0  0  0
    5.9266    6.6232    5.0733 N   0  0  0  0  0
    5.5191    5.5703    5.8843 C   0  0  0  0  0
    4.7733    4.5878    5.3574 C   0  0  0  0  0
    7.2312    8.0706    6.7272 C   0  0  0  0  0
    8.5709    7.4133    7.0449 C   0  0  0  0  0
    9.4821    8.3391    7.4211 F   0  0  0  0  0
    8.4342    6.5390    8.0699 F   0  0  0  0  0
    9.0895    6.7310    6.0027 F   0  0  0  0  0
    4.4621    5.7450    1.7640 C   0  0  0  0  0
    4.1638    5.7818    0.6416 N   0  0  0  0  0
   -0.2536    2.5476    2.9364 Cl  0  0  0  0  0
    1.7960   -2.9528    0.8584 H   0  0  0  0  0
    1.3237   -1.5150   -0.0524 H   0  0  0  0  0
   -0.5739   -3.0937    0.4030 H   0  0  0  0  0
   -0.8902   -1.5038    1.1024 H   0  0  0  0  0
   -0.6936   -1.2458    3.4818 H   0  0  0  0  0
   -0.2285   -2.6513    4.4421 H   0  0  0  0  0
    1.6781   -1.0325    4.2251 H   0  0  0  0  0
    2.0299   -2.6398    3.5874 H   0  0  0  0  0
    2.8957   -1.2338    1.9386 H   0  0  0  0  0
    0.3659    0.3551    2.0858 H   0  0  0  0  0
    1.6775    4.4199    3.7552 H   0  0  0  0  0
    5.3379    2.3338    2.8421 H   0  0  0  0  0
    4.0705    0.4606    1.9656 H   0  0  0  0  0
    7.3175    9.3606    4.0026 H   0  0  0  0  0
    5.8195    5.5737    6.9243 H   0  0  0  0  0
    4.4391    3.7489    5.9623 H   0  0  0  0  0
    6.5019    7.8086    7.5031 H   0  0  0  0  0
    7.3476    9.1596    6.7966 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
  9 30  1  0  0  0
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 14 22  1  0  0  0
 14 15  2  0  0  0
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 15 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2152108

>  <PubChem CID>
71460259

>  <Formula>
C21H18ClF3N4O

>  <Molecular Weight>
434.847000

>  <IUPAC Name>
7-[3-chloro-4-(oxan-4-ylamino)phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1COCCC1NC2=C(C=C(C=C2)C3=C(C4=NC=C(N4C=C3)CC(F)(F)F)C#N)Cl

>  <Isomeric SMILES>
C1COCCC1NC2=C(C=C(C=C2)C3=C(C4=NC=C(N4C=C3)CC(F)(F)F)C#N)Cl

>  <InChI Std. ID>
InChI=1S/C21H18ClF3N4O/c22-18-9-13(1-2-19(18)28-14-4-7-30-8-5-14)16-3-6-29-15(10-21(23,24)25)12-27-20(29)17(16)11-26/h1-3,6,9,12,14,28H,4-5,7-8,10H2

>  <InChI Key>
BBNKDZBMZPPMNB-UHFFFAOYSA-N

