
 CHEMBL3716681

 63 66  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.9722   -0.1172    0.1598 C   0  0  0  0  0
    3.5670   -1.2910    0.4416 N   0  0  0  0  0
    4.9096   -1.2174    0.6289 C   0  0  0  0  0
    5.6747   -0.0564    0.5963 C   0  0  0  0  0
    4.9812    1.1400    0.3075 C   0  0  0  0  0
    3.6244    1.1135    0.0674 C   0  0  0  0  0
    5.5936    2.3299    0.2840 N   0  0  0  0  0
    6.9128    2.3446    0.5772 C   0  0  0  0  0
    7.6242    1.1454    0.8846 C   0  0  0  0  0
    7.0037   -0.0560    0.8573 N   0  0  0  0  0
    9.0046    1.2219    1.1835 N   0  0  0  0  0
    9.2604    1.6966    2.5539 C   0  0  0  0  0
    9.2626    0.5469    3.5593 C   0  0  0  0  0
   10.2511   -0.5628    3.1686 C   0  0  0  0  0
    9.8939   -1.0541    1.7552 C   0  0  0  0  0
    9.8087    0.0802    0.7317 C   0  0  0  0  0
   11.7355   -0.1339    3.2496 C   0  0  0  0  0
   12.1663    0.3730    4.6058 C   0  0  0  0  0
   12.6086    1.6942    4.7643 C   0  0  0  0  0
   13.0021    2.1864    6.0034 C   0  0  0  0  0
   12.9535    1.3439    7.1032 C   0  0  0  0  0
   12.5248    0.0258    6.9809 C   0  0  0  0  0
   12.1349   -0.4627    5.7314 C   0  0  0  0  0
   13.3251    1.8059    8.3045 F   0  0  0  0  0
   12.6479    2.5175    3.7072 F   0  0  0  0  0
    7.6085    3.5879    0.6397 N   0  0  0  0  0
    7.0349    4.7491   -0.0410 C   0  0  0  0  0
    5.8531    5.4991    0.5018 C   0  0  0  0  0
    7.2183    6.1184    0.5532 C   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    1.2427   -1.1518   -1.1281 O   0  0  0  0  0
   -0.7964    0.8682   -0.0184 C   0  0  0  0  0
   -0.6920    2.1446   -0.4605 F   0  0  0  0  0
   -1.6569    0.1814   -0.8002 F   0  0  0  0  0
   -1.2608    0.8840    1.2608 F   0  0  0  0  0
    1.0816   -0.5173    1.7552 O   0  0  0  0  0
    0.0383   -1.1818    0.3100 H   0  0  0  0  0
    0.9160    0.7300   -1.3675 H   0  0  0  0  0
    1.0049    1.2751    0.8860 H   0  0  0  0  0
    5.3888   -2.1693    0.8424 H   0  0  0  0  0
    3.0979    2.0349   -0.1461 H   0  0  0  0  0
    8.5295    2.4475    2.8773 H   0  0  0  0  0
   10.2296    2.2067    2.5628 H   0  0  0  0  0
    9.4817    0.9321    4.5606 H   0  0  0  0  0
    8.2550    0.1141    3.6175 H   0  0  0  0  0
   10.1027   -1.4040    3.8587 H   0  0  0  0  0
   10.6272   -1.7957    1.4153 H   0  0  0  0  0
    8.9317   -1.5783    1.8011 H   0  0  0  0  0
   10.8193    0.4523    0.5250 H   0  0  0  0  0
    9.4455   -0.3055   -0.2297 H   0  0  0  0  0
   11.9601    0.6212    2.4886 H   0  0  0  0  0
   12.3729   -0.9921    2.9979 H   0  0  0  0  0
   13.3379    3.2114    6.1088 H   0  0  0  0  0
   12.4968   -0.6131    7.8584 H   0  0  0  0  0
   11.8042   -1.4955    5.6439 H   0  0  0  0  0
    8.5841    3.3756    0.4204 H   0  0  0  0  0
    7.1035    4.6668   -1.1229 H   0  0  0  0  0
    5.4113    5.1435    1.4242 H   0  0  0  0  0
    5.1389    5.8861   -0.2146 H   0  0  0  0  0
    7.4332    6.9384   -0.1205 H   0  0  0  0  0
    7.6914    6.1991    1.5251 H   0  0  0  0  0
    0.3627   -0.0433    2.2399 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 13 44  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 23 24  2  0  0  0
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 27 28  1  0  0  0
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 28 30  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
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 30 62  1  0  0  0
 31 37  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 37 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716681

>  <PubChem CID>
127024735

>  <Formula>
C25H26F5N5O2

>  <Molecular Weight>
523.508000

>  <IUPAC Name>
N-cyclopropyl-3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-7-methylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1=NC=C2C(=C1)N=C(C(=N2)N3CCC(CC3)CC4=C(C=C(C=C4)F)F)NC5CC5.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC1=NC=C2C(=C1)N=C(C(=N2)N3CCC(CC3)CC4=C(C=C(C=C4)F)F)NC5CC5.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C23H25F2N5.C2HF3O2/c1-14-10-20-21(13-26-14)29-23(22(28-20)27-18-4-5-18)30-8-6-15(7-9-30)11-16-2-3-17(24)12-19(16)25;3-2(4,5)1(6)7/h2-3,10,12-13,15,18H,4-9,11H2,1H3,(H,27,28);(H,6,7)

>  <InChI Key>
CBQWAEFCBBETBF-UHFFFAOYSA-N

