
 CHEMBL420368

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.9535    1.4632   -1.8637 C   0  0  0  0  0
    2.1048    1.4602   -0.3454 C   0  0  0  0  0
    0.9138    0.7711    0.3154 C   0  0  0  0  0
    3.3174    0.7593    0.0327 N   0  0  0  0  0
    4.5685    1.3303    0.0628 C   0  0  0  0  0
    4.7225    2.6236   -0.0631 N   0  0  0  0  0
    6.0108    3.1956    0.0039 C   0  0  0  0  0
    7.1939    2.4418    0.1563 C   0  0  0  0  0
    8.4299    3.0731    0.3076 C   0  0  0  0  0
    8.4906    4.4672    0.2542 C   0  0  0  0  0
    7.3393    5.2253    0.0523 C   0  0  0  0  0
    6.1027    4.5882   -0.0652 C   0  0  0  0  0
   10.0049    5.2604    0.4528 Cl  0  0  0  0  0
    7.0147    1.0455    0.1843 N   0  0  0  0  0
    5.7519    0.5208    0.2146 C   0  0  0  0  0
    5.7976   -0.7835    0.3728 N   0  0  0  0  0
    7.1199   -1.1396    0.3500 N   0  0  0  0  0
    7.8474   -0.0532    0.1353 C   0  0  0  0  0
    9.2781   -0.0361   -0.2618 C   0  0  0  0  0
    9.7660   -1.3956   -0.7863 C   0  0  0  0  0
   11.0511   -1.3137   -1.2201 F   0  0  0  0  0
    9.7407   -2.3654    0.1580 F   0  0  0  0  0
    9.0348   -1.8315   -1.8427 F   0  0  0  0  0
    9.4721    0.8999   -1.2454 F   0  0  0  0  0
   10.0565    0.3716    0.7843 F   0  0  0  0  0
    2.7982    1.9697   -2.3419 H   0  0  0  0  0
    1.0380    1.9840   -2.1609 H   0  0  0  0  0
    1.9106    0.4446   -2.2633 H   0  0  0  0  0
    2.1361    2.4950    0.0157 H   0  0  0  0  0
    0.8129   -0.2660   -0.0225 H   0  0  0  0  0
   -0.0178    1.2973    0.0849 H   0  0  0  0  0
    1.0329    0.7532    1.4050 H   0  0  0  0  0
    3.3008   -0.2552   -0.0364 H   0  0  0  0  0
    9.3495    2.5313    0.4960 H   0  0  0  0  0
    7.3922    6.3100    0.0037 H   0  0  0  0  0
    5.2006    5.1775   -0.2036 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 25  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL420368

>  <PubChem CID>
13385839

>  <Formula>
C14H11ClF5N5

>  <Molecular Weight>
379.719000

>  <IUPAC Name>
8-chloro-1-(1,1,2,2,2-pentafluoroethyl)-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)NC1=NC2=C(C=C(C=C2)Cl)N3C1=NN=C3C(C(F)(F)F)(F)F

>  <Isomeric SMILES>
CC(C)NC1=NC2=C(C=C(C=C2)Cl)N3C1=NN=C3C(C(F)(F)F)(F)F

>  <InChI Std. ID>
InChI=1S/C14H11ClF5N5/c1-6(2)21-10-11-23-24-12(13(16,17)14(18,19)20)25(11)9-5-7(15)3-4-8(9)22-10/h3-6H,1-2H3,(H,21,22)

>  <InChI Key>
ABXBWLHLNNKNIO-UHFFFAOYSA-N

