
 CHEMBL3716373

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.5149   -1.7570    4.1856 C   0  0  0  0  0
    1.9741   -2.0220    4.4169 C   0  0  0  0  0
    1.4822   -1.6677    3.0402 C   0  0  0  0  0
    1.8257   -0.3788    2.4322 N   0  0  0  0  0
    3.1164   -0.2645    1.8395 C   0  0  0  0  0
    3.8206   -1.3902    1.5605 N   0  0  0  0  0
    5.0433   -1.2419    1.0265 C   0  0  0  0  0
    5.5622    0.0335    0.7419 C   0  0  0  0  0
    6.8348    0.0704    0.1967 C   0  0  0  0  0
    7.6064   -1.0111   -0.0750 N   0  0  0  0  0
    7.0712   -2.2094    0.2172 C   0  0  0  0  0
    5.8084   -2.3642    0.7583 C   0  0  0  0  0
    4.8618    1.1601    0.9830 N   0  0  0  0  0
    3.6286    1.0259    1.5246 C   0  0  0  0  0
    2.8578    2.1982    1.7953 N   0  0  0  0  0
    1.8464    2.3650    0.7206 C   0  0  0  0  0
    1.0937    3.7087    0.8676 C   0  0  0  0  0
    1.9577    4.9110    0.9517 N   0  0  0  0  0
    2.9131    4.6898    2.0650 C   0  0  0  0  0
    3.7348    3.3835    1.9612 C   0  0  0  0  0
    2.6806    5.1808   -0.3074 C   0  0  0  0  0
    1.7709    5.5469   -1.4548 C   0  0  0  0  0
    1.7277    4.7596   -2.6116 C   0  0  0  0  0
    0.8911    5.0814   -3.6792 C   0  0  0  0  0
    0.0796    6.2113   -3.5996 C   0  0  0  0  0
    0.1175    7.0021   -2.4547 C   0  0  0  0  0
    0.9521    6.6834   -1.3874 C   0  0  0  0  0
   -0.6635    8.0869   -2.3794 F   0  0  0  0  0
    2.4917    3.6615   -2.7046 F   0  0  0  0  0
    0.0397   -1.4447   -3.5126 C   0  0  0  0  0
   -0.7264   -2.3781   -3.7218 O   0  0  0  0  0
   -0.3481    0.0383   -3.4678 C   0  0  0  0  0
   -0.8801    0.4882   -4.6351 F   0  0  0  0  0
   -1.2375    0.3323   -2.4828 F   0  0  0  0  0
    0.7544    0.8118   -3.2279 F   0  0  0  0  0
    1.3744   -1.6585   -3.2947 O   0  0  0  0  0
   -0.1611   -2.6045    4.2104 H   0  0  0  0  0
    0.0947   -0.8412    4.5819 H   0  0  0  0  0
    2.2953   -3.0443    4.5818 H   0  0  0  0  0
    2.5511   -1.2838    4.9599 H   0  0  0  0  0
    1.4404   -2.4734    2.3090 H   0  0  0  0  0
    1.7103    0.4461    3.0232 H   0  0  0  0  0
    7.2886    1.0272   -0.0457 H   0  0  0  0  0
    7.6997   -3.0695    0.0013 H   0  0  0  0  0
    5.4200   -3.3529    0.9778 H   0  0  0  0  0
    1.1004    1.5623    0.7680 H   0  0  0  0  0
    2.3181    2.3134   -0.2693 H   0  0  0  0  0
    0.3647    3.8119    0.0550 H   0  0  0  0  0
    0.4911    3.6707    1.7851 H   0  0  0  0  0
    3.5956    5.5451    2.1464 H   0  0  0  0  0
    2.3443    4.6764    3.0046 H   0  0  0  0  0
    4.4407    3.4937    1.1287 H   0  0  0  0  0
    4.3221    3.2685    2.8813 H   0  0  0  0  0
    3.3271    4.3456   -0.5986 H   0  0  0  0  0
    3.3541    6.0358   -0.1591 H   0  0  0  0  0
    0.8772    4.4493   -4.5612 H   0  0  0  0  0
   -0.5818    6.4803   -4.4172 H   0  0  0  0  0
    0.9524    7.3152   -0.5030 H   0  0  0  0  0
    1.8682   -0.8237   -3.1325 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  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 43  1  0  0  0
 10 11  1  0  0  0
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 11 44  1  0  0  0
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 13 14  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3716373

>  <PubChem CID>
127024728

>  <Formula>
C23H23F5N6O2

>  <Molecular Weight>
510.469000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
13

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

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

>  <InChI Std. ID>
InChI=1S/C21H22F2N6.C2HF3O2/c22-15-1-4-17(23)14(11-15)13-28-7-9-29(10-8-28)21-20(25-16-2-3-16)26-18-5-6-24-12-19(18)27-21;3-2(4,5)1(6)7/h1,4-6,11-12,16H,2-3,7-10,13H2,(H,25,26);(H,6,7)

>  <InChI Key>
AYXRENMZVGFGPG-UHFFFAOYSA-N

