
 CHEMBL3717221

 61 64  0  0  0  0  0  0  0  0999 V2000
    0.8294   -1.5673    4.3246 C   0  0  0  0  0
    2.2819   -1.9416    4.3342 C   0  0  0  0  0
    1.6018   -1.5971    3.0355 C   0  0  0  0  0
    1.9295   -0.3564    2.3192 N   0  0  0  0  0
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    7.7896   -1.1662    0.1193 C   0  0  0  0  0
    7.2083   -2.4121    0.3419 C   0  0  0  0  0
    5.8792   -2.4811    0.7618 C   0  0  0  0  0
    9.1688   -1.0752   -0.2595 C   0  0  0  0  0
   10.2916   -0.9990   -0.5585 N   0  0  0  0  0
    5.0348    1.0755    0.9152 N   0  0  0  0  0
    3.7758    0.9765    1.4008 C   0  0  0  0  0
    3.0251    2.1560    1.6661 N   0  0  0  0  0
    2.0575    2.3946    0.5692 C   0  0  0  0  0
    1.2370    3.6752    0.8542 C   0  0  0  0  0
    2.0370    4.9002    1.1015 N   0  0  0  0  0
    3.0300    4.5924    2.1640 C   0  0  0  0  0
    3.8926    3.3289    1.9114 C   0  0  0  0  0
    2.7163    5.3981   -0.1092 C   0  0  0  0  0
    1.7703    5.8173   -1.2083 C   0  0  0  0  0
    1.8287    5.2039   -2.4656 C   0  0  0  0  0
    0.9666    5.5723   -3.4964 C   0  0  0  0  0
    0.0230    6.5740   -3.2777 C   0  0  0  0  0
   -0.0426    7.1917   -2.0324 C   0  0  0  0  0
    0.8189    6.8270   -1.0008 C   0  0  0  0  0
   -0.9519    8.1523   -1.8231 F   0  0  0  0  0
    2.7206    4.2288   -2.6933 F   0  0  0  0  0
    0.2259   -1.1621   -2.8823 C   0  0  0  0  0
   -0.4847   -2.0714   -3.2959 O   0  0  0  0  0
   -0.0307    0.3346   -3.0936 C   0  0  0  0  0
   -0.0189    0.6989   -4.4034 F   0  0  0  0  0
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    0.9421    1.0787   -2.4810 F   0  0  0  0  0
    1.3639   -1.4224   -2.1708 O   0  0  0  0  0
    0.1064   -2.3552    4.5001 H   0  0  0  0  0
    0.5538   -0.6089    4.7464 H   0  0  0  0  0
    2.5485   -2.9797    4.4950 H   0  0  0  0  0
    2.9939   -1.2353    4.7439 H   0  0  0  0  0
    1.3994   -2.4228    2.3566 H   0  0  0  0  0
    1.8461    0.5031    2.8669 H   0  0  0  0  0
    7.4834    0.9710    0.1274 H   0  0  0  0  0
    7.7764   -3.3306    0.2067 H   0  0  0  0  0
    5.4208   -3.4502    0.9493 H   0  0  0  0  0
    1.3543    1.5581    0.4789 H   0  0  0  0  0
    2.5781    2.4902   -0.3926 H   0  0  0  0  0
    0.5142    3.8348    0.0462 H   0  0  0  0  0
    0.6256    3.4986    1.7499 H   0  0  0  0  0
    3.6851    5.4568    2.3283 H   0  0  0  0  0
    2.4796    4.4554    3.1044 H   0  0  0  0  0
    4.5659    3.5175    1.0659 H   0  0  0  0  0
    4.5103    3.1484    2.8000 H   0  0  0  0  0
    3.4392    4.6716   -0.4959 H   0  0  0  0  0
    3.3019    6.2902    0.1522 H   0  0  0  0  0
    1.0359    5.0753   -4.4589 H   0  0  0  0  0
   -0.6605    6.8757   -4.0650 H   0  0  0  0  0
    0.7365    7.3226   -0.0372 H   0  0  0  0  0
    1.8310   -0.6091   -1.8778 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5 16  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 12 47  1  0  0  0
 13 14  3  0  0  0
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 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
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 25 26  1  0  0  0
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 26 58  1  0  0  0
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 27 59  1  0  0  0
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 28 30  1  0  0  0
 29 60  1  0  0  0
 32 38  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 38 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717221

>  <PubChem CID>
127024688

>  <Formula>
C25H23F5N6O2

>  <Molecular Weight>
534.491000

>  <IUPAC Name>
2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1CC1NC2=NC3=C(C=C(C=C3)C#N)N=C2N4CCN(CC4)CC5=C(C=CC(=C5)F)F.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1CC1NC2=NC3=C(C=C(C=C3)C#N)N=C2N4CCN(CC4)CC5=C(C=CC(=C5)F)F.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C23H22F2N6.C2HF3O2/c24-17-2-5-19(25)16(12-17)14-30-7-9-31(10-8-30)23-22(27-18-3-4-18)28-20-6-1-15(13-26)11-21(20)29-23;3-2(4,5)1(6)7/h1-2,5-6,11-12,18H,3-4,7-10,14H2,(H,27,28);(H,6,7)

>  <InChI Key>
DYFSMZWCIRAOCV-UHFFFAOYSA-N

