
 CHEMBL3717950

 71 73  0  0  0  0  0  0  0  0999 V2000
    3.0311    0.7957    2.5423 C   0  0  0  0  0
    3.1025    0.5441    1.0368 C   0  0  0  0  0
    1.7750   -0.0113    0.5235 C   0  0  0  0  0
    3.3724    1.8008    0.3338 N   0  0  0  0  0
    4.7338    2.1348    0.1505 C   0  0  0  0  0
    5.6721    1.1667    0.2936 N   0  0  0  0  0
    6.9643    1.5033    0.1286 C   0  0  0  0  0
    7.9588    0.5541    0.2997 C   0  0  0  0  0
    9.2935    0.9212    0.1717 C   0  0  0  0  0
    9.6619    2.1835   -0.1443 N   0  0  0  0  0
    8.6687    3.0840   -0.3213 C   0  0  0  0  0
    7.3204    2.8192   -0.1948 C   0  0  0  0  0
    6.4083    3.7869   -0.3639 N   0  0  0  0  0
    5.0999    3.4652   -0.2194 C   0  0  0  0  0
    4.1216    4.5062   -0.3774 N   0  0  0  0  0
    3.3087    4.2530   -1.5839 C   0  0  0  0  0
    2.2556    5.3572   -1.7418 C   0  0  0  0  0
    2.8628    6.7620   -1.7614 C   0  0  0  0  0
    3.8065    6.9582   -0.5717 C   0  0  0  0  0
    4.8078    5.8180   -0.4137 C   0  0  0  0  0
    3.5813    7.0279   -3.0873 C   0  0  0  0  0
    4.6063    6.4332   -3.4089 O   0  0  0  0  0
    3.0471    8.0430   -4.0387 C   0  0  0  0  0
    1.7018    8.4133   -4.0755 C   0  0  0  0  0
    1.2827    9.3722   -4.9958 C   0  0  0  0  0
    2.1700    9.9628   -5.8844 C   0  0  0  0  0
    3.5005    9.5751   -5.8529 C   0  0  0  0  0
    3.9481    8.6218   -4.9448 C   0  0  0  0  0
    4.3692   10.1280   -6.7086 F   0  0  0  0  0
   -0.0084    9.7271   -5.0233 F   0  0  0  0  0
   10.3613   -0.1070    0.4468 C   0  0  0  0  0
    9.9814   -1.2385    0.7635 O   0  0  0  0  0
   11.7282    0.2055    0.3751 N   0  0  0  0  0
   12.2750    1.4394   -0.1698 C   0  0  0  0  0
   12.6923   -0.8280    0.7106 C   0  0  0  0  0
   -1.9551    0.9376    1.5406 C   0  0  0  0  0
   -2.5950    0.0401    2.0749 O   0  0  0  0  0
   -1.2277    2.0735    2.2684 C   0  0  0  0  0
   -2.0636    2.8850    2.9675 F   0  0  0  0  0
   -0.2766    1.6337    3.1333 F   0  0  0  0  0
   -0.5815    2.8768    1.3673 F   0  0  0  0  0
   -1.8308    1.0042    0.1780 O   0  0  0  0  0
    3.9836    1.1796    2.9223 H   0  0  0  0  0
    2.7983   -0.1276    3.0825 H   0  0  0  0  0
    2.2596    1.5346    2.7852 H   0  0  0  0  0
    3.8580   -0.2238    0.8331 H   0  0  0  0  0
    0.9613    0.7048    0.6667 H   0  0  0  0  0
    1.5124   -0.9401    1.0409 H   0  0  0  0  0
    1.8376   -0.2296   -0.5486 H   0  0  0  0  0
    2.9309    2.6128    0.7659 H   0  0  0  0  0
    7.6852   -0.4649    0.5569 H   0  0  0  0  0
    8.9978    4.0890   -0.5718 H   0  0  0  0  0
    2.7620    3.3072   -1.5149 H   0  0  0  0  0
    3.9399    4.1898   -2.4779 H   0  0  0  0  0
    1.6736    5.1795   -2.6536 H   0  0  0  0  0
    1.5537    5.2956   -0.8989 H   0  0  0  0  0
    2.0585    7.4940   -1.6389 H   0  0  0  0  0
    4.3513    7.9054   -0.6695 H   0  0  0  0  0
    3.2073    7.0290    0.3454 H   0  0  0  0  0
    5.5402    5.8706   -1.2288 H   0  0  0  0  0
    5.3491    5.9807    0.5281 H   0  0  0  0  0
    0.9551    7.9690   -3.4268 H   0  0  0  0  0
    1.8292   10.7072   -6.5949 H   0  0  0  0  0
    4.9978    8.3384   -4.9523 H   0  0  0  0  0
   12.0177    2.2741    0.4877 H   0  0  0  0  0
   11.8831    1.6011   -1.1778 H   0  0  0  0  0
   13.3663    1.3795   -0.2289 H   0  0  0  0  0
   12.2383   -1.6475    1.2736 H   0  0  0  0  0
   13.4879   -0.3900    1.3212 H   0  0  0  0  0
   13.1155   -1.2229   -0.2174 H   0  0  0  0  0
   -1.2780    1.7641   -0.1110 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  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 51  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
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 21 22  2  0  0  0
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 24 25  1  0  0  0
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 31 32  2  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
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 36 42  1  0  0  0
 36 38  1  0  0  0
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 38 39  1  0  0  0
 42 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717950

>  <PubChem CID>
127024252

>  <Formula>
C27H29F5N6O4

>  <Molecular Weight>
596.559000

>  <IUPAC Name>
3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)NC1=NC2=CC(=NC=C2N=C1N3CCC(CC3)C(=O)C4=CC(=CC(=C4)F)F)C(=O)N(C)C.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC(C)NC1=NC2=CC(=NC=C2N=C1N3CCC(CC3)C(=O)C4=CC(=CC(=C4)F)F)C(=O)N(C)C.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C25H28F2N6O2.C2HF3O2/c1-14(2)29-23-24(31-21-13-28-20(12-19(21)30-23)25(35)32(3)4)33-7-5-15(6-8-33)22(34)16-9-17(26)11-18(27)10-16;3-2(4,5)1(6)7/h9-15H,5-8H2,1-4H3,(H,29,30);(H,6,7)

>  <InChI Key>
FZMQZJZUVUCOHV-UHFFFAOYSA-N

