
 CHEMBL3965158

 64 67  0  0  0  0  0  0  0  0999 V2000
    1.5066    1.8783    0.8488 C   0  0  0  0  0
    2.9762    2.2390    0.6835 C   0  0  0  0  0
    3.7619    1.1453   -0.0204 C   0  0  0  0  0
    3.2046    0.1324   -0.4501 O   0  0  0  0  0
    5.1309    1.3306   -0.1515 N   0  0  0  0  0
    5.8964    0.3513   -0.9209 C   0  0  0  0  0
    6.0682    0.8584   -2.3508 C   0  0  0  0  0
    6.5264    2.2935   -2.3767 C   0  0  0  0  0
    6.4227    3.1143   -1.2622 C   0  0  0  0  0
    5.8354    2.6001    0.0335 C   0  0  0  0  0
    6.8689    4.3885   -1.2863 N   0  0  0  0  0
    7.3715    4.8649   -2.4575 C   0  0  0  0  0
    7.4185    4.0554   -3.6429 C   0  0  0  0  0
    6.9999    2.7610   -3.5542 N   0  0  0  0  0
    7.9348    4.4325   -4.9015 N   0  0  0  0  0
    8.2644    5.8310   -5.1754 C   0  0  0  0  0
    9.0471    5.9817   -6.4796 C   0  0  0  0  0
    8.3354    5.3228   -7.6582 C   0  0  0  0  0
    8.1135    3.8526   -7.3113 C   0  0  0  0  0
    7.3196    3.6876   -6.0172 C   0  0  0  0  0
    7.0510    5.9039   -7.9217 O   0  0  0  0  0
    6.9863    7.1977   -8.3581 C   0  0  0  0  0
    7.9828    7.9138   -9.0297 C   0  0  0  0  0
    7.7925    9.2473   -9.3820 C   0  0  0  0  0
    6.5902    9.8649   -9.0711 C   0  0  0  0  0
    5.5720    9.1685   -8.4313 C   0  0  0  0  0
    5.7688    7.8309   -8.0839 C   0  0  0  0  0
    6.4072   11.1526   -9.3925 F   0  0  0  0  0
    9.1549    7.3510   -9.3526 F   0  0  0  0  0
    7.7415    6.2175   -2.4502 N   0  0  0  0  0
    8.1852    6.7969   -1.1825 C   0  0  0  0  0
    9.1898    7.9030   -1.5180 C   0  0  0  0  0
    7.0242    7.3764   -0.3801 C   0  0  0  0  0
    0.9785    2.6692    1.3896 H   0  0  0  0  0
    1.3883    0.9433    1.4068 H   0  0  0  0  0
    1.0226    1.7504   -0.1255 H   0  0  0  0  0
    3.4166    2.4074    1.6711 H   0  0  0  0  0
    3.0413    3.1584    0.0937 H   0  0  0  0  0
    5.4077   -0.6281   -0.9205 H   0  0  0  0  0
    6.8701    0.2298   -0.4292 H   0  0  0  0  0
    5.1125    0.7992   -2.8845 H   0  0  0  0  0
    6.7906    0.2270   -2.8800 H   0  0  0  0  0
    6.6539    2.4176    0.7393 H   0  0  0  0  0
    5.1863    3.3650    0.4650 H   0  0  0  0  0
    8.9331    6.2354   -4.4120 H   0  0  0  0  0
    7.3507    6.4370   -5.2141 H   0  0  0  0  0
    9.2109    7.0491   -6.6604 H   0  0  0  0  0
   10.0383    5.5264   -6.3600 H   0  0  0  0  0
    8.9535    5.3463   -8.5611 H   0  0  0  0  0
    7.5691    3.3540   -8.1227 H   0  0  0  0  0
    9.0838    3.3503   -7.2098 H   0  0  0  0  0
    6.2853    4.0269   -6.1612 H   0  0  0  0  0
    7.2882    2.6083   -5.8267 H   0  0  0  0  0
    8.5764    9.7964   -9.8908 H   0  0  0  0  0
    4.6360    9.6690   -8.2033 H   0  0  0  0  0
    4.9761    7.2818   -7.5797 H   0  0  0  0  0
    7.0199    6.7534   -2.9222 H   0  0  0  0  0
    8.7172    6.0505   -0.5793 H   0  0  0  0  0
    8.7208    8.7046   -2.1014 H   0  0  0  0  0
   10.0205    7.5080   -2.1110 H   0  0  0  0  0
    9.6054    8.3439   -0.6049 H   0  0  0  0  0
    6.4842    8.1400   -0.9512 H   0  0  0  0  0
    7.3909    7.8411    0.5419 H   0  0  0  0  0
    6.3014    6.6076   -0.0944 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  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
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 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
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 16 46  1  0  0  0
 17 18  1  0  0  0
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 17 48  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
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 19 51  1  0  0  0
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 20 53  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3965158

>  <PubChem CID>
118159148

>  <Formula>
C24H31F2N5O2

>  <Molecular Weight>
459.542000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C24H31F2N5O2/c1-4-22(32)31-12-9-19-20(14-31)28-23(27-15(2)3)24(29-19)30-10-7-17(8-11-30)33-21-6-5-16(25)13-18(21)26/h5-6,13,15,17H,4,7-12,14H2,1-3H3,(H,27,28)

>  <InChI Key>
BOKJSHWVCIWGHN-UHFFFAOYSA-N

