
 CHEMBL3931736

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.3244    0.2320    0.8980 C   0  0  0  0  0
    2.4447    0.1560   -0.1086 C   0  0  0  0  0
    2.6870   -0.9049   -0.6848 O   0  0  0  0  0
    3.1580    1.3142   -0.3565 N   0  0  0  0  0
    4.2937    1.2931   -1.2756 C   0  0  0  0  0
    4.0872    2.3108   -2.3931 C   0  0  0  0  0
    3.7000    3.6607   -1.8506 C   0  0  0  0  0
    3.0896    3.7791   -0.6035 C   0  0  0  0  0
    2.9264    2.5922    0.3113 C   0  0  0  0  0
    2.6627    4.9713   -0.1288 N   0  0  0  0  0
    2.8658    6.0613   -0.9024 C   0  0  0  0  0
    3.4929    5.9378   -2.1818 C   0  0  0  0  0
    3.9031    4.7356   -2.6539 N   0  0  0  0  0
    3.7295    7.0928   -2.9597 N   0  0  0  0  0
    4.1873    6.8483   -4.3355 C   0  0  0  0  0
    3.1086    6.3050   -5.2726 C   0  0  0  0  0
    2.1270    7.2391   -5.4160 F   0  0  0  0  0
    3.6359    6.1191   -6.5124 F   0  0  0  0  0
    2.4206    7.3228   -0.4302 N   0  0  0  0  0
    3.5457    8.2001   -0.0528 C   0  0  0  0  0
    3.6538    8.3368    1.4622 C   0  0  0  0  0
    2.3646    8.8969    2.0779 C   0  0  0  0  0
    1.1205    8.5398    1.2543 C   0  0  0  0  0
    1.3300    7.2036    0.5563 C   0  0  0  0  0
    2.2123    8.2995    3.3755 O   0  0  0  0  0
    2.2464    9.1052    4.4763 C   0  0  0  0  0
    1.5115    8.6618    5.5842 C   0  0  0  0  0
    1.4761    9.3868    6.7692 C   0  0  0  0  0
    2.1976   10.5673    6.8488 C   0  0  0  0  0
    2.9589   11.0171    5.7734 C   0  0  0  0  0
    2.9947   10.2785    4.5861 C   0  0  0  0  0
    2.1709   11.2826    7.9804 F   0  0  0  0  0
    0.8119    7.5189    5.5112 F   0  0  0  0  0
    0.5271    0.8795    0.5235 H   0  0  0  0  0
    1.6980    0.5957    1.8590 H   0  0  0  0  0
    0.9082   -0.7678    1.0541 H   0  0  0  0  0
    4.4459    0.2974   -1.7036 H   0  0  0  0  0
    5.1901    1.5365   -0.6909 H   0  0  0  0  0
    3.2790    1.9721   -3.0530 H   0  0  0  0  0
    4.9993    2.3936   -2.9941 H   0  0  0  0  0
    3.6657    2.6690    1.1179 H   0  0  0  0  0
    1.9326    2.6311    0.7630 H   0  0  0  0  0
    2.8909    7.6743   -2.9073 H   0  0  0  0  0
    5.0719    6.1999   -4.3519 H   0  0  0  0  0
    4.5254    7.8115   -4.7353 H   0  0  0  0  0
    2.6529    5.3702   -4.9392 H   0  0  0  0  0
    3.3696    9.1879   -0.4964 H   0  0  0  0  0
    4.5097    7.8531   -0.4453 H   0  0  0  0  0
    3.8938    7.3589    1.9016 H   0  0  0  0  0
    4.4935    8.9924    1.7217 H   0  0  0  0  0
    2.4072    9.9907    2.1227 H   0  0  0  0  0
    0.2334    8.4886    1.8962 H   0  0  0  0  0
    0.9407    9.3174    0.5008 H   0  0  0  0  0
    1.5269    6.4444    1.3243 H   0  0  0  0  0
    0.4086    6.9189    0.0341 H   0  0  0  0  0
    0.8958    9.0338    7.6130 H   0  0  0  0  0
    3.5279   11.9371    5.8701 H   0  0  0  0  0
    3.6270   10.6294    3.7772 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3931736

>  <PubChem CID>
118159394

>  <Formula>
C22H25F4N5O2

>  <Molecular Weight>
467.469000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(=O)N1CCC2=C(C1)N=C(C(=N2)NCC(F)F)N3CCC(CC3)OC4=C(C=C(C=C4)F)F

>  <Isomeric SMILES>
CC(=O)N1CCC2=C(C1)N=C(C(=N2)NCC(F)F)N3CCC(CC3)OC4=C(C=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C22H25F4N5O2/c1-13(32)31-9-6-17-18(12-31)29-22(21(28-17)27-11-20(25)26)30-7-4-15(5-8-30)33-19-3-2-14(23)10-16(19)24/h2-3,10,15,20H,4-9,11-12H2,1H3,(H,27,28)

>  <InChI Key>
GKYXBAFONJCMAT-UHFFFAOYSA-N

