
 CHEMBL3716522

 66 69  0  0  0  0  0  0  0  0999 V2000
    4.8775    1.0007   -6.5928 C   0  0  0  0  0
    5.2969    0.6111   -5.2068 C   0  0  0  0  0
    5.6845   -0.7047   -4.9350 C   0  0  0  0  0
    6.0917   -1.0738   -3.6509 C   0  0  0  0  0
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    6.4126   -0.4929   -1.2803 N   0  0  0  0  0
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    9.3380   -2.6054   -1.3217 C   0  0  0  0  0
   10.3577   -2.9801   -2.1897 C   0  0  0  0  0
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    9.2652   -3.2051   -0.0482 C   0  0  0  0  0
    8.3174   -2.8498    0.8404 N   0  0  0  0  0
    7.4063   -1.9127    0.4760 C   0  0  0  0  0
    6.3991   -1.5535    1.4199 N   0  0  0  0  0
    6.3014   -0.0967    1.6779 C   0  0  0  0  0
    5.1812    0.1903    2.7072 C   0  0  0  0  0
    5.3531   -0.4879    4.0095 N   0  0  0  0  0
    5.4670   -1.9407    3.7316 C   0  0  0  0  0
    6.5330   -2.3386    2.6794 C   0  0  0  0  0
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    6.3792    1.4551    5.1915 C   0  0  0  0  0
    5.6317    1.7916    6.3299 C   0  0  0  0  0
    5.4804    3.1280    6.7003 C   0  0  0  0  0
    6.0505    4.1450    5.9364 C   0  0  0  0  0
    6.7899    3.8234    4.8001 C   0  0  0  0  0
    6.9623    2.4866    4.4367 C   0  0  0  0  0
    4.5817    3.5269    8.1123 Cl  0  0  0  0  0
    0.1225    0.6284   -0.2307 C   0  0  0  0  0
   -0.2188   -0.4357    0.2706 O   0  0  0  0  0
    0.1216    0.9552   -1.7283 C   0  0  0  0  0
    0.9274    0.1391   -2.4558 F   0  0  0  0  0
   -1.1158    0.9033   -2.2874 F   0  0  0  0  0
    0.5798    2.2289   -1.9328 F   0  0  0  0  0
    0.5569    1.6706    0.5457 O   0  0  0  0  0
    4.2221    0.2351   -7.0226 H   0  0  0  0  0
    5.7576    1.1189   -7.2318 H   0  0  0  0  0
    4.3194    1.9421   -6.5888 H   0  0  0  0  0
    5.6641   -1.4576   -5.7200 H   0  0  0  0  0
    6.3676   -2.1078   -3.4603 H   0  0  0  0  0
    5.7612    1.9264   -2.1005 H   0  0  0  0  0
    5.0651    2.5915   -4.3671 H   0  0  0  0  0
    5.5528   -0.8710   -0.8782 H   0  0  0  0  0
   10.4176   -2.5021   -3.1642 H   0  0  0  0  0
   12.0714   -4.2407   -2.5377 H   0  0  0  0  0
   11.9057   -5.3465   -0.3137 H   0  0  0  0  0
   10.1198   -4.6635    1.2633 H   0  0  0  0  0
    6.0349    0.4741    0.7872 H   0  0  0  0  0
    7.2640    0.2914    2.0294 H   0  0  0  0  0
    5.0628    1.2700    2.8381 H   0  0  0  0  0
    4.2243   -0.1415    2.2798 H   0  0  0  0  0
    5.6536   -2.4873    4.6651 H   0  0  0  0  0
    4.4878   -2.2909    3.3795 H   0  0  0  0  0
    7.5266   -2.1906    3.1232 H   0  0  0  0  0
    6.4073   -3.4083    2.4666 H   0  0  0  0  0
    7.4607   -0.1238    4.2241 H   0  0  0  0  0
    6.6274   -0.5890    5.6833 H   0  0  0  0  0
    5.1637    1.0075    6.9214 H   0  0  0  0  0
    5.9214    5.1852    6.2207 H   0  0  0  0  0
    7.2307    4.6130    4.1963 H   0  0  0  0  0
    7.5422    2.2545    3.5448 H   0  0  0  0  0
    0.7905    2.4611    0.0097 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  2  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
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  9 18  1  0  0  0
  9 10  2  0  0  0
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 27 28  1  0  0  0
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 29 30  1  0  0  0
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 39 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716522

>  <PubChem CID>
127024389

>  <Formula>
C28H27ClF3N5O2

>  <Molecular Weight>
558.002000

>  <IUPAC Name>
3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC2=NC3=CC=CC=C3N=C2N4CCN(CC4)CC5=CC(=CC=C5)Cl.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC2=NC3=CC=CC=C3N=C2N4CCN(CC4)CC5=CC(=CC=C5)Cl.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C26H26ClN5.C2HF3O2/c1-19-9-11-22(12-10-19)28-25-26(30-24-8-3-2-7-23(24)29-25)32-15-13-31(14-16-32)18-20-5-4-6-21(27)17-20;3-2(4,5)1(6)7/h2-12,17H,13-16,18H2,1H3,(H,28,29);(H,6,7)

>  <InChI Key>
FNJNJTMPLHJVDE-UHFFFAOYSA-N

