
 CHEMBL3966731

 73 77  0  0  0  0  0  0  0  0999 V2000
    1.7514    2.4975   -1.9465 C   0  0  0  0  0
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    9.4557    5.3342    0.8878 O   0  0  0  0  0
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    1.0396    3.3239   -1.8448 H   0  0  0  0  0
    1.4135    1.8586   -2.7699 H   0  0  0  0  0
    2.1405    2.3835    0.1782 H   0  0  0  0  0
    0.1287    0.4346   -1.0398 H   0  0  0  0  0
   -0.2514    1.9190   -0.1441 H   0  0  0  0  0
    0.5535    0.5679    0.6713 H   0  0  0  0  0
    2.6983    0.1004   -1.6567 H   0  0  0  0  0
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    9.1301    8.5282    2.1921 H   0  0  0  0  0
    6.6340    8.8944    1.0825 H   0  0  0  0  0
    7.8658    7.8897    0.3337 H   0  0  0  0  0
    4.7086    6.1029    2.3903 H   0  0  0  0  0
    4.6179    7.7436    1.7689 H   0  0  0  0  0
    5.5314    7.4154    3.2542 H   0  0  0  0  0
    2.8408   -1.7070   -0.6097 H   0  0  0  0  0
    3.8084   -1.5675    0.8772 H   0  0  0  0  0
    2.8807   -3.7826    0.6479 H   0  0  0  0  0
    3.4249   -3.9320   -1.0209 H   0  0  0  0  0
    4.9324   -5.2189    0.4698 H   0  0  0  0  0
    7.0244   -4.1880   -0.3347 H   0  0  0  0  0
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    4.0074   -6.7629    4.6440 H   0  0  0  0  0
    4.9470   -6.1411    2.4405 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3966731

>  <PubChem CID>
118159140

>  <Formula>
C27H36F2N6O2

>  <Molecular Weight>
514.622000

>  <IUPAC Name>
[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)NC1=NC2=C(CCN(C2)C(=O)C3CCCN3C)N=C1N4CCC(CC4)OC5=C(C=C(C=C5)F)F

>  <Isomeric SMILES>
CC(C)NC1=NC2=C(CCN(C2)C(=O)[C@@H]3CCCN3C)N=C1N4CCC(CC4)OC5=C(C=C(C=C5)F)F

>  <InChI Std. ID>
InChI=1S/C27H36F2N6O2/c1-17(2)30-25-26(34-12-8-19(9-13-34)37-24-7-6-18(28)15-20(24)29)32-21-10-14-35(16-22(21)31-25)27(36)23-5-4-11-33(23)3/h6-7,15,17,19,23H,4-5,8-14,16H2,1-3H3,(H,30,31)/t23-/m0/s1

>  <InChI Key>
FOEDAKAYIRFINY-QHCPKHFHSA-N

