
 CHEMBL3718003

 59 62  0  0  0  0  0  0  0  0999 V2000
   10.7538   -0.1603    1.9464 C   0  0  0  0  0
    9.3618    0.3098    1.8344 C   0  0  0  0  0
    8.5296    0.5977    0.7805 C   0  0  0  0  0
    7.3104    0.9773    1.3921 C   0  0  0  0  0
    7.4040    0.9257    2.7283 N   0  0  0  0  0
    8.6958    0.5167    3.0008 O   0  0  0  0  0
    6.0150    1.3510    0.7411 C   0  0  0  0  0
    5.9971    2.7513    0.2607 N   0  0  0  0  0
    6.1302    3.7076    1.3950 C   0  0  0  0  0
    5.8889    5.1869    1.0013 C   0  0  0  0  0
    4.5566    5.3113    0.3676 N   0  0  0  0  0
    4.4858    4.4729   -0.8436 C   0  0  0  0  0
    4.7078    2.9961   -0.4411 C   0  0  0  0  0
    4.2624    6.6781    0.1064 C   0  0  0  0  0
    4.4534    7.1865   -1.1325 N   0  0  0  0  0
    4.1135    8.4750   -1.3220 C   0  0  0  0  0
    4.2902    9.0471   -2.5766 C   0  0  0  0  0
    3.9537   10.3790   -2.8241 C   0  0  0  0  0
    3.4338   11.1565   -1.7984 C   0  0  0  0  0
    3.2496   10.5931   -0.5350 C   0  0  0  0  0
    3.5745    9.2670   -0.2788 C   0  0  0  0  0
    3.3621    8.7669    0.9487 N   0  0  0  0  0
    3.6888    7.4697    1.1438 C   0  0  0  0  0
    3.4710    6.8615    2.4186 N   0  0  0  0  0
    2.4479    7.4512    3.2851 C   0  0  0  0  0
    2.4787    7.1863    4.7640 C   0  0  0  0  0
    2.7659    8.5632    4.2403 C   0  0  0  0  0
    0.5420   -0.1446   -0.6548 C   0  0  0  0  0
    0.5916   -1.3360   -0.3743 O   0  0  0  0  0
   -0.5681    0.8437   -0.2774 C   0  0  0  0  0
   -1.7903    0.4367   -0.7223 F   0  0  0  0  0
   -0.6823    0.9957    1.0720 F   0  0  0  0  0
   -0.3750    2.0936   -0.7861 F   0  0  0  0  0
    1.5650    0.3899   -1.3723 O   0  0  0  0  0
   11.4474    0.6096    1.5962 H   0  0  0  0  0
   10.9032   -1.0607    1.3422 H   0  0  0  0  0
   11.0103   -0.4046    2.9822 H   0  0  0  0  0
    8.7558    0.5328   -0.2726 H   0  0  0  0  0
    5.1826    1.1611    1.4320 H   0  0  0  0  0
    5.8713    0.6789   -0.1157 H   0  0  0  0  0
    7.1413    3.6450    1.8133 H   0  0  0  0  0
    5.4206    3.4449    2.1910 H   0  0  0  0  0
    5.9608    5.8001    1.9073 H   0  0  0  0  0
    6.6775    5.5181    0.3113 H   0  0  0  0  0
    3.4950    4.5609   -1.3067 H   0  0  0  0  0
    5.2422    4.7646   -1.5845 H   0  0  0  0  0
    3.8695    2.6865    0.1986 H   0  0  0  0  0
    4.6707    2.3830   -1.3496 H   0  0  0  0  0
    4.6986    8.4382   -3.3791 H   0  0  0  0  0
    4.0991   10.8026   -3.8150 H   0  0  0  0  0
    3.1691   12.1960   -1.9747 H   0  0  0  0  0
    2.8403   11.1985    0.2704 H   0  0  0  0  0
    3.3614    5.8634    2.2248 H   0  0  0  0  0
    1.4667    7.4711    2.8154 H   0  0  0  0  0
    3.3098    6.6217    5.1691 H   0  0  0  0  0
    1.5338    7.0177    5.2656 H   0  0  0  0  0
    2.0152    9.3328    4.3742 H   0  0  0  0  0
    3.7862    8.9253    4.2689 H   0  0  0  0  0
    2.1549   -0.3743   -1.5479 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 23  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
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 21 22  1  0  0  0
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 24 25  1  0  0  0
 24 53  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
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 27 58  1  0  0  0
 28 34  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718003

>  <PubChem CID>
127024195

>  <Formula>
C22H25F3N6O3

>  <Molecular Weight>
478.476000

>  <IUPAC Name>
N-cyclopropyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1=CC(=NO1)CN2CCN(CC2)C3=NC4=CC=CC=C4N=C3NC5CC5.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC1=CC(=NO1)CN2CCN(CC2)C3=NC4=CC=CC=C4N=C3NC5CC5.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C20H24N6O.C2HF3O2/c1-14-12-16(24-27-14)13-25-8-10-26(11-9-25)20-19(21-15-6-7-15)22-17-4-2-3-5-18(17)23-20;3-2(4,5)1(6)7/h2-5,12,15H,6-11,13H2,1H3,(H,21,22);(H,6,7)

>  <InChI Key>
GSEBIDRFAWJZMG-UHFFFAOYSA-N

