
 CHEMBL3718030

 59 62  0  0  0  0  0  0  0  0999 V2000
   -0.0389   -1.9110    3.4342 C   0  0  0  0  0
    0.8932   -1.9485    4.6079 C   0  0  0  0  0
    1.4378   -1.7014    3.2296 C   0  0  0  0  0
    1.9184   -0.3784    2.8271 N   0  0  0  0  0
    3.1135   -0.2411    2.0729 C   0  0  0  0  0
    3.8290   -1.3647    1.8048 N   0  0  0  0  0
    4.9882   -1.2302    1.1420 C   0  0  0  0  0
    5.4366    0.0275    0.7233 C   0  0  0  0  0
    6.6585    0.0575    0.0698 C   0  0  0  0  0
    7.4361   -1.0225   -0.1963 N   0  0  0  0  0
    6.9605   -2.2102    0.2170 C   0  0  0  0  0
    5.7558   -2.3536    0.8804 C   0  0  0  0  0
    4.7184    1.1477    0.9465 N   0  0  0  0  0
    3.5324    1.0403    1.6042 C   0  0  0  0  0
    2.7936    2.2447    1.8468 N   0  0  0  0  0
    1.4097    2.1886    1.3334 C   0  0  0  0  0
    0.6593    3.4726    1.7166 C   0  0  0  0  0
    1.3714    4.7592    1.2737 C   0  0  0  0  0
    2.8397    4.7176    1.6969 C   0  0  0  0  0
    3.5337    3.4120    1.3210 C   0  0  0  0  0
    1.1994    4.9814   -0.2296 C   0  0  0  0  0
    1.1638    4.0419   -1.0247 O   0  0  0  0  0
    1.0175    6.3507   -0.7857 C   0  0  0  0  0
    1.4991    7.5046   -0.1676 C   0  0  0  0  0
    1.3357    8.7559   -0.7624 C   0  0  0  0  0
    0.6697    8.8674   -1.9826 C   0  0  0  0  0
    0.1719    7.7227   -2.6011 C   0  0  0  0  0
    0.3472    6.4696   -2.0151 C   0  0  0  0  0
   -0.6651    7.8574   -4.0973 Cl  0  0  0  0  0
    2.1472    7.4544    1.0025 F   0  0  0  0  0
    0.0652   -3.4524   -3.7891 C   0  0  0  0  0
    0.0585   -4.6660   -3.9632 O   0  0  0  0  0
   -0.9770   -2.4681   -4.3307 C   0  0  0  0  0
   -1.0525   -2.4611   -5.6877 F   0  0  0  0  0
   -2.2305   -2.7034   -3.8609 F   0  0  0  0  0
   -0.6624   -1.1899   -3.9579 F   0  0  0  0  0
    1.0533   -2.8486   -3.0604 O   0  0  0  0  0
   -0.4622   -2.8451    3.0833 H   0  0  0  0  0
   -0.6960   -1.0569    3.3267 H   0  0  0  0  0
    1.0998   -2.9116    5.0608 H   0  0  0  0  0
    0.8595   -1.1254    5.3097 H   0  0  0  0  0
    1.9540   -2.5309    2.7501 H   0  0  0  0  0
    1.9095    0.3622    3.5261 H   0  0  0  0  0
    7.0623    1.0062   -0.2723 H   0  0  0  0  0
    7.5878   -3.0693   -0.0008 H   0  0  0  0  0
    5.4148   -3.3325    1.1987 H   0  0  0  0  0
    0.8304    1.3700    1.7639 H   0  0  0  0  0
    1.4103    2.0306    0.2500 H   0  0  0  0  0
   -0.3555    3.4362    1.3023 H   0  0  0  0  0
    0.5526    3.4981    2.8099 H   0  0  0  0  0
    0.8697    5.5901    1.7855 H   0  0  0  0  0
    3.4046    5.5438    1.2532 H   0  0  0  0  0
    2.8933    4.8444    2.7860 H   0  0  0  0  0
    3.6294    3.3554    0.2277 H   0  0  0  0  0
    4.5435    3.4547    1.7511 H   0  0  0  0  0
    1.7358    9.6392   -0.2710 H   0  0  0  0  0
    0.5434    9.8438   -2.4448 H   0  0  0  0  0
   -0.0393    5.5825   -2.5149 H   0  0  0  0  0
    0.9336   -1.8742   -2.9956 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
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5 14  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 13  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 58  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 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718030

>  <PubChem CID>
127024776

>  <Formula>
C24H22ClF4N5O3

>  <Molecular Weight>
539.916000

>  <IUPAC Name>
(5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

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

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

>  <InChI Std. ID>
InChI=1S/C22H21ClFN5O.C2HF3O2/c23-14-1-4-17(24)16(11-14)20(30)13-6-9-29(10-7-13)22-21(26-15-2-3-15)27-18-5-8-25-12-19(18)28-22;3-2(4,5)1(6)7/h1,4-5,8,11-13,15H,2-3,6-7,9-10H2,(H,26,27);(H,6,7)

>  <InChI Key>
AFJICVRORVXILI-UHFFFAOYSA-N

