
 CHEMBL3949818

 68 71  0  0  0  0  0  0  0  0999 V2000
    1.3574    0.7431   -0.8989 C   0  0  0  0  0
    2.8210    0.6200   -0.4782 C   0  0  0  0  0
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    6.7935    0.5435    0.4647 N   0  0  0  0  0
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    6.8263    2.9553    0.2602 C   0  0  0  0  0
    5.4740    3.0346    0.2478 N   0  0  0  0  0
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    8.9103    6.3369   -1.0363 F   0  0  0  0  0
    7.1061    7.5527   -0.9767 F   0  0  0  0  0
    8.9154    1.6181    0.1669 N   0  0  0  0  0
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   10.8510   -0.8900   -1.4110 O   0  0  0  0  0
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   10.4841   -2.2950   -4.7523 C   0  0  0  0  0
   11.6602   -1.8838   -5.3600 C   0  0  0  0  0
   12.6099   -1.1461   -4.6593 C   0  0  0  0  0
   12.3786   -0.7995   -3.3246 C   0  0  0  0  0
   11.8889   -2.2023   -6.6404 F   0  0  0  0  0
    9.1142   -2.3343   -2.8451 F   0  0  0  0  0
    1.0098   -0.1697   -1.3933 H   0  0  0  0  0
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    0.7024    0.9645   -0.0509 H   0  0  0  0  0
    3.3775    0.5039   -1.4208 H   0  0  0  0  0
    2.8670    1.9872    1.2252 H   0  0  0  0  0
    2.9951    2.7903   -0.3545 H   0  0  0  0  0
    5.0676   -1.3383   -0.2031 H   0  0  0  0  0
    4.8913   -1.0557    1.5472 H   0  0  0  0  0
    3.8444   -2.5895    2.0485 H   0  0  0  0  0
    0.9538   -3.4051    2.4645 H   0  0  0  0  0
    1.7954   -2.2017    3.4691 H   0  0  0  0  0
    2.3666   -3.8834    3.3932 H   0  0  0  0  0
    3.8229   -4.8277   -0.7341 H   0  0  0  0  0
    4.8194   -3.6739    0.1667 H   0  0  0  0  0
    3.5670   -3.0955   -0.9897 H   0  0  0  0  0
    8.5036    3.9463   -0.0990 H   0  0  0  0  0
    5.9475    5.5028    0.1072 H   0  0  0  0  0
    6.7019    5.0230   -1.4243 H   0  0  0  0  0
    8.0069    6.8593    0.6736 H   0  0  0  0  0
    8.7796    2.4874   -1.7765 H   0  0  0  0  0
    8.7054    0.7212   -1.7609 H   0  0  0  0  0
   10.8780    1.5622   -2.5972 H   0  0  0  0  0
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   11.3271   -0.5834    1.1194 H   0  0  0  0  0
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    9.7512   -2.8732   -5.3018 H   0  0  0  0  0
   13.5285   -0.8479   -5.1566 H   0  0  0  0  0
   13.1455   -0.2431   -2.7974 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
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  5 14  1  0  0  0
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  7  8  1  0  0  0
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 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3949818

>  <PubChem CID>
118159270

>  <Formula>
C25H31F4N5O3

>  <Molecular Weight>
525.549000

>  <IUPAC Name>
(2S)-1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methoxypropan-1-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1CC2=C(CN1C(=O)C(C)OC)N=C(C(=N2)NCC(F)F)N3CCC(CC3)OC4=C(C=C(C=C4)F)F

>  <Isomeric SMILES>
CC1CC2=C(CN1C(=O)[C@H](C)OC)N=C(C(=N2)NCC(F)F)N3CCC(CC3)OC4=C(C=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C25H31F4N5O3/c1-14-10-19-20(13-34(14)25(35)15(2)36-3)32-24(23(31-19)30-12-22(28)29)33-8-6-17(7-9-33)37-21-5-4-16(26)11-18(21)27/h4-5,11,14-15,17,22H,6-10,12-13H2,1-3H3,(H,30,31)/t14?,15-/m0/s1

>  <InChI Key>
CNIJPVCRGBRADO-LOACHALJSA-N

