
 CHEMBL3940326

 64 67  0  0  0  0  0  0  0  0999 V2000
    0.7917   -0.2023   -0.5271 C   0  0  0  0  0
    2.3024   -0.0444   -0.3305 C   0  0  0  0  0
    3.0770   -0.7722   -1.4224 C   0  0  0  0  0
    3.9693   -0.0866   -2.2504 C   0  0  0  0  0
    4.1666    1.3979   -2.1390 C   0  0  0  0  0
    2.9598    2.0563   -1.4911 C   0  0  0  0  0
    2.6599    1.3849   -0.2285 N   0  0  0  0  0
    2.6930    1.9773    1.0227 C   0  0  0  0  0
    2.3774    1.3757    2.0488 O   0  0  0  0  0
    3.1508    3.4115    1.0981 C   0  0  0  0  0
    4.7382   -0.7208   -3.1658 N   0  0  0  0  0
    4.5913   -2.0598   -3.2660 C   0  0  0  0  0
    3.6280   -2.7588   -2.4746 C   0  0  0  0  0
    2.8954   -2.1142   -1.5355 N   0  0  0  0  0
    3.4735   -4.1705   -2.6535 N   0  0  0  0  0
    2.4767   -4.3887   -3.7205 C   0  0  0  0  0
    2.3931   -5.8859   -4.0262 C   0  0  0  0  0
    2.1022   -6.7156   -2.7692 C   0  0  0  0  0
    3.0567   -6.3368   -1.6301 C   0  0  0  0  0
    3.0774   -4.8266   -1.3972 C   0  0  0  0  0
    0.7643   -6.4738   -2.3109 O   0  0  0  0  0
   -0.2622   -7.1993   -2.8491 C   0  0  0  0  0
   -1.5086   -6.5599   -2.8890 C   0  0  0  0  0
   -2.6421   -7.1995   -3.3787 C   0  0  0  0  0
   -2.5289   -8.5068   -3.8252 C   0  0  0  0  0
   -1.3091   -9.1744   -3.7797 C   0  0  0  0  0
   -0.1731   -8.5241   -3.2848 C   0  0  0  0  0
   -3.6098   -9.1405   -4.2978 F   0  0  0  0  0
   -1.6264   -5.2947   -2.4563 F   0  0  0  0  0
    5.3901   -2.7863   -4.1920 N   0  0  0  0  0
    6.6833   -2.1537   -4.4785 C   0  0  0  0  0
    7.7187   -3.2454   -4.7594 C   0  0  0  0  0
    6.5669   -1.2320   -5.6923 C   0  0  0  0  0
    0.2385    0.3097    0.2677 H   0  0  0  0  0
    0.4965   -1.2572   -0.5137 H   0  0  0  0  0
    0.4650    0.2209   -1.4836 H   0  0  0  0  0
    2.5719   -0.5303    0.6158 H   0  0  0  0  0
    5.0645    1.5802   -1.5367 H   0  0  0  0  0
    4.3325    1.8289   -3.1328 H   0  0  0  0  0
    3.1466    3.1235   -1.3561 H   0  0  0  0  0
    2.0737    1.9685   -2.1321 H   0  0  0  0  0
    2.4215    4.0648    0.6128 H   0  0  0  0  0
    4.1369    3.5218    0.6384 H   0  0  0  0  0
    3.2373    3.7092    2.1476 H   0  0  0  0  0
    2.7629   -3.8673   -4.6425 H   0  0  0  0  0
    1.4895   -4.0107   -3.4203 H   0  0  0  0  0
    1.6167   -6.0502   -4.7821 H   0  0  0  0  0
    3.3470   -6.2155   -4.4565 H   0  0  0  0  0
    2.2710   -7.7738   -2.9846 H   0  0  0  0  0
    2.7525   -6.8364   -0.7030 H   0  0  0  0  0
    4.0687   -6.6806   -1.8787 H   0  0  0  0  0
    2.0919   -4.4897   -1.0491 H   0  0  0  0  0
    3.8097   -4.6079   -0.6096 H   0  0  0  0  0
   -3.5953   -6.6866   -3.4063 H   0  0  0  0  0
   -1.2524  -10.2058   -4.1189 H   0  0  0  0  0
    0.7483   -9.0911   -3.2249 H   0  0  0  0  0
    5.4779   -3.7168   -3.7778 H   0  0  0  0  0
    7.0529   -1.5842   -3.6151 H   0  0  0  0  0
    7.4263   -3.8656   -5.6136 H   0  0  0  0  0
    7.8316   -3.9052   -3.8920 H   0  0  0  0  0
    8.6984   -2.8052   -4.9745 H   0  0  0  0  0
    6.2471   -1.7854   -6.5820 H   0  0  0  0  0
    7.5314   -0.7618   -5.9132 H   0  0  0  0  0
    5.8401   -0.4307   -5.5272 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  7  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 14  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 42  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
 13 15  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 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>
CHEMBL3940326

>  <PubChem CID>
118159163

>  <Formula>
C24H31F2N5O2

>  <Molecular Weight>
459.542000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1C2=C(CCN1C(=O)C)N=C(C(=N2)N3CCC(CC3)OC4=C(C=C(C=C4)F)F)NC(C)C

>  <Isomeric SMILES>
CC1C2=C(CCN1C(=O)C)N=C(C(=N2)N3CCC(CC3)OC4=C(C=C(C=C4)F)F)NC(C)C

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

>  <InChI Key>
ARTKLIDEGICUHA-UHFFFAOYSA-N

