
 CHEMBL3715672

 61 64  0  0  0  0  0  0  0  0999 V2000
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    2.6681    2.1798    3.0705 N   0  0  0  0  0
    2.0873    2.9922    1.9778 C   0  0  0  0  0
    1.6187    4.3658    2.4735 C   0  0  0  0  0
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    3.1270    4.2386    4.4118 C   0  0  0  0  0
    3.6348    2.8766    3.9497 C   0  0  0  0  0
    3.8801    5.4857    2.2581 C   0  0  0  0  0
    5.0352    6.2588    2.8425 C   0  0  0  0  0
    5.0024    7.6568    2.9069 C   0  0  0  0  0
    6.0939    8.3874    3.3611 C   0  0  0  0  0
    7.2337    7.7121    3.7728 C   0  0  0  0  0
    7.2941    6.3222    3.7363 C   0  0  0  0  0
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    8.2976    8.4028    4.1968 F   0  0  0  0  0
    3.9118    8.3161    2.4912 F   0  0  0  0  0
    0.3518   -2.0953   -2.9329 C   0  0  0  0  0
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    0.8812    0.4094    2.9237 H   0  0  0  0  0
    7.2161    0.7637    2.0949 H   0  0  0  0  0
    7.0570   -3.0341    0.1327 H   0  0  0  0  0
    4.5701   -3.0071    0.2998 H   0  0  0  0  0
    1.2118    2.4903    1.5516 H   0  0  0  0  0
    2.8054    3.1224    1.1589 H   0  0  0  0  0
    1.2617    4.9602    1.6242 H   0  0  0  0  0
    0.7581    4.2310    3.1429 H   0  0  0  0  0
    2.3036    6.0563    3.6226 H   0  0  0  0  0
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    6.2728    4.5131    3.2138 H   0  0  0  0  0
    1.9354   -1.4263   -1.9626 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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  6  7  1  0  0  0
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 37 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715672

>  <PubChem CID>
127024559

>  <Formula>
C25H24F6N4O2

>  <Molecular Weight>
526.483000

>  <IUPAC Name>
N-cyclopropyl-3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-fluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1CC1NC2=NC3=C(C=C(C=C3)F)N=C2N4CCC(CC4)CC5=C(C=C(C=C5)F)F.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1CC1NC2=NC3=C(C=C(C=C3)F)N=C2N4CCC(CC4)CC5=C(C=C(C=C5)F)F.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C23H23F3N4.C2HF3O2/c24-16-2-1-15(19(26)12-16)11-14-7-9-30(10-8-14)23-22(27-18-4-5-18)28-20-6-3-17(25)13-21(20)29-23;3-2(4,5)1(6)7/h1-3,6,12-14,18H,4-5,7-11H2,(H,27,28);(H,6,7)

>  <InChI Key>
DKCXHPBMKVJUTI-UHFFFAOYSA-N

