
 CHEMBL2331652

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.7519    1.4544    4.0960 C   0  0  0  0  0
    2.3686    1.5430    2.6274 C   0  0  0  0  0
    3.2368    0.7163    1.8108 N   0  0  0  0  0
    4.4598    1.2345    1.4383 C   0  0  0  0  0
    5.4222    0.3467    1.1966 N   0  0  0  0  0
    6.6060    0.8395    0.7438 C   0  0  0  0  0
    6.8619    2.1834    0.5347 C   0  0  0  0  0
    8.1566    2.7145   -0.0033 C   0  0  0  0  0
    8.1748    4.1739   -0.1688 N   0  0  0  0  0
    7.4009    4.9327    0.8083 C   0  0  0  0  0
    5.9402    4.5108    0.7337 C   0  0  0  0  0
    5.8149    3.0167    0.8754 C   0  0  0  0  0
    4.6249    2.5550    1.3129 N   0  0  0  0  0
    9.0030    4.8523   -1.0589 C   0  0  0  0  0
    9.0876    6.0776   -1.0832 O   0  0  0  0  0
    9.7850    3.9857   -2.0268 C   0  0  0  0  0
   10.6512    4.7843   -3.0009 C   0  0  0  0  0
   11.4042    3.9431   -4.0065 C   0  0  0  0  0
   12.1849    4.5691   -4.9744 C   0  0  0  0  0
   12.8962    3.9189   -5.9270 N   0  0  0  0  0
   12.8462    2.5586   -5.9357 C   0  0  0  0  0
   12.0849    1.8502   -5.0104 C   0  0  0  0  0
   11.3689    2.5471   -4.0404 C   0  0  0  0  0
   13.5948    1.7810   -7.0110 C   0  0  0  0  0
   14.8666    2.4718   -7.4730 C   0  0  0  0  0
   13.9588    0.5301   -6.5796 F   0  0  0  0  0
   12.8154    1.5549   -8.1126 F   0  0  0  0  0
    7.6535   -0.2146    0.4965 C   0  0  0  0  0
    8.7559    0.0244    0.0221 O   0  0  0  0  0
    7.2981   -1.4870    0.8541 N   0  0  0  0  0
    2.0859    2.0786    4.6998 H   0  0  0  0  0
    3.7803    1.7894    4.2646 H   0  0  0  0  0
    2.6714    0.4236    4.4570 H   0  0  0  0  0
    2.3516    2.5877    2.2956 H   0  0  0  0  0
    1.3437    1.1730    2.5118 H   0  0  0  0  0
    3.3550   -0.2450    2.1026 H   0  0  0  0  0
    8.9753    2.4774    0.6857 H   0  0  0  0  0
    8.3502    2.2451   -0.9700 H   0  0  0  0  0
    7.4847    6.0109    0.6399 H   0  0  0  0  0
    7.8241    4.7210    1.7990 H   0  0  0  0  0
    5.5145    4.7991   -0.2352 H   0  0  0  0  0
    5.3670    5.0132    1.5205 H   0  0  0  0  0
    9.0603    3.4005   -2.6040 H   0  0  0  0  0
   10.4191    3.3115   -1.4392 H   0  0  0  0  0
   11.3759    5.3831   -2.4344 H   0  0  0  0  0
   10.0123    5.4870   -3.5521 H   0  0  0  0  0
   12.2621    5.6537   -5.0162 H   0  0  0  0  0
   12.0446    0.7650   -5.0406 H   0  0  0  0  0
   10.7870    1.9691   -3.3280 H   0  0  0  0  0
   14.6526    3.4305   -7.9552 H   0  0  0  0  0
   15.3845    1.8437   -8.2057 H   0  0  0  0  0
   15.5533    2.6383   -6.6365 H   0  0  0  0  0
    6.3712   -1.6646    1.2244 H   0  0  0  0  0
    7.9460   -2.2485    0.7140 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4 13  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2331652

>  <PubChem CID>
71540077

>  <Formula>
C20H24F2N6O2

>  <Molecular Weight>
418.449000

>  <IUPAC Name>
6-[3-[6-(1,1-difluoroethyl)pyridin-3-yl]propanoyl]-2-(ethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC1=NC(=C2CN(CCC2=N1)C(=O)CCC3=CN=C(C=C3)C(C)(F)F)C(=O)N

>  <Isomeric SMILES>
CCNC1=NC(=C2CN(CCC2=N1)C(=O)CCC3=CN=C(C=C3)C(C)(F)F)C(=O)N

>  <InChI Std. ID>
InChI=1S/C20H24F2N6O2/c1-3-24-19-26-14-8-9-28(11-13(14)17(27-19)18(23)30)16(29)7-5-12-4-6-15(25-10-12)20(2,21)22/h4,6,10H,3,5,7-9,11H2,1-2H3,(H2,23,30)(H,24,26,27)

>  <InChI Key>
BUGSLBZKFVTYIA-UHFFFAOYSA-N

