
 CHEMBL3885379

 48 52  0  0  0  0  0  0  0  0999 V2000
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    4.0760   -0.8425    0.0343 C   0  0  0  0  0
    3.0987   -1.8018    0.2473 N   0  0  0  0  0
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    4.6670   -3.4760    0.7677 C   0  0  0  0  0
    5.7262   -2.4719    0.6392 C   0  0  0  0  0
    5.4492   -1.1967    0.2499 C   0  0  0  0  0
    6.5670   -0.2036    0.0973 C   0  0  0  0  0
    7.3014   -0.0677    1.2359 F   0  0  0  0  0
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   12.2359   -3.3042    2.5534 C   0  0  0  0  0
   13.6073   -0.5266    5.0791 Cl  0  0  0  0  0
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   10.9738    0.0090    4.1082 H   0  0  0  0  0
   14.0498   -2.9670    3.6671 H   0  0  0  0  0
   12.6051   -4.2324    2.1223 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3885379

>  <PubChem CID>
117972250

>  <Formula>
C21H19ClF3N3O

>  <Molecular Weight>
421.848000

>  <IUPAC Name>
7-[[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]methoxy]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC1CC2=NN=C3N2C=CC(=C3C(F)(F)F)OCC4CC4C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CC1CC2=NN=C3N2C=CC(=C3C(F)(F)F)OC[C@H]4C[C@@H]4C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C21H19ClF3N3O/c22-15-5-3-13(4-6-15)16-10-14(16)11-29-17-7-8-28-18(9-12-1-2-12)26-27-20(28)19(17)21(23,24)25/h3-8,12,14,16H,1-2,9-11H2/t14-,16-/m1/s1

>  <InChI Key>
LETPPZNSGLCXSE-GDBMZVCRSA-N

