
 CHEMBL3715082

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.0465   -1.4935    5.2887 C   0  0  0  0  0
    2.5368   -1.6614    5.3546 C   0  0  0  0  0
    1.8561   -1.5070    4.0228 C   0  0  0  0  0
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    4.9703   -1.1661    1.3168 C   0  0  0  0  0
    5.4244    0.1082    0.9259 C   0  0  0  0  0
    6.5821    0.1399    0.1697 C   0  0  0  0  0
    7.2944   -0.9459   -0.2236 N   0  0  0  0  0
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    4.7639    1.2394    1.2620 N   0  0  0  0  0
    3.6354    1.0978    1.9925 C   0  0  0  0  0
    2.8847    2.2521    2.3698 N   0  0  0  0  0
    1.7738    2.4277    1.4122 C   0  0  0  0  0
    0.8789    3.5660    1.9047 C   0  0  0  0  0
    1.6578    4.8748    2.1410 C   0  0  0  0  0
    2.9042    4.6094    2.9965 C   0  0  0  0  0
    3.7386    3.4454    2.4552 C   0  0  0  0  0
    1.9780    5.5824    0.8175 C   0  0  0  0  0
    1.5702    5.1574   -0.2618 O   0  0  0  0  0
    2.7311    6.8645    0.8164 C   0  0  0  0  0
    3.7421    7.1250   -0.1230 C   0  0  0  0  0
    4.3764    8.3777   -0.1511 C   0  0  0  0  0
    4.0169    9.3699    0.7595 C   0  0  0  0  0
    3.0266    9.1035    1.6948 C   0  0  0  0  0
    2.3835    7.8696    1.7215 C   0  0  0  0  0
    1.4120    7.6814    2.6250 F   0  0  0  0  0
    2.6867   10.0536    2.5759 F   0  0  0  0  0
    4.3206    5.9390   -1.2392 Cl  0  0  0  0  0
    1.5240   -2.3578   -3.0692 C   0  0  0  0  0
    1.7305   -3.4374   -2.5261 O   0  0  0  0  0
    0.4606   -2.0566   -4.1325 C   0  0  0  0  0
    0.5707   -2.8764   -5.2165 F   0  0  0  0  0
   -0.8053   -2.2260   -3.6549 F   0  0  0  0  0
    0.5168   -0.7827   -4.6148 F   0  0  0  0  0
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    0.6247   -0.5541    5.6235 H   0  0  0  0  0
    2.9351   -2.6385    5.6006 H   0  0  0  0  0
    3.1297   -0.8348    5.7270 H   0  0  0  0  0
    1.7688   -2.3976    3.4037 H   0  0  0  0  0
    1.9642    0.5979    3.7347 H   0  0  0  0  0
    6.9848    1.0943   -0.1596 H   0  0  0  0  0
    7.4012   -3.0037   -0.1511 H   0  0  0  0  0
    5.3349   -3.2778    1.2225 H   0  0  0  0  0
    1.1605    1.5210    1.3417 H   0  0  0  0  0
    2.1565    2.6424    0.4064 H   0  0  0  0  0
    0.0587    3.7215    1.1933 H   0  0  0  0  0
    0.4154    3.2627    2.8532 H   0  0  0  0  0
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    3.5364    5.4994    3.0780 H   0  0  0  0  0
    2.5774    4.3648    4.0166 H   0  0  0  0  0
    4.1603    3.7179    1.4793 H   0  0  0  0  0
    4.5687    3.2673    3.1493 H   0  0  0  0  0
    5.1546    8.5832   -0.8836 H   0  0  0  0  0
    4.5007   10.3427    0.7459 H   0  0  0  0  0
    2.8915   -1.6398   -2.0203 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
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  4  5  1  0  0  0
  4 44  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
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  9 45  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3715082

>  <PubChem CID>
127024824

>  <Formula>
C24H21ClF5N5O3

>  <Molecular Weight>
557.906000

>  <IUPAC Name>
(6-chloro-2,3-difluorophenyl)-[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>
13

>  <Canonical SMILES>
C1CC1NC2=NC3=C(C=NC=C3)N=C2N4CCC(CC4)C(=O)C5=C(C=CC(=C5F)F)Cl.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1CC1NC2=NC3=C(C=NC=C3)N=C2N4CCC(CC4)C(=O)C5=C(C=CC(=C5F)F)Cl.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C22H20ClF2N5O.C2HF3O2/c23-14-3-4-15(24)19(25)18(14)20(31)12-6-9-30(10-7-12)22-21(27-13-1-2-13)28-16-5-8-26-11-17(16)29-22;3-2(4,5)1(6)7/h3-5,8,11-13H,1-2,6-7,9-10H2,(H,27,28);(H,6,7)

>  <InChI Key>
CTDBIFUJONKYSR-UHFFFAOYSA-N

