
 CHEMBL117069

 84 88  0  0  0  0  0  0  0  0999 V2000
    5.0137   -1.5712    0.0307 C   0  0  0  0  0
    4.8456   -0.9573   -1.3469 C   0  0  0  0  0
    5.2013    0.4305   -1.2978 O   0  0  0  0  0
    4.2355    1.2879   -0.8948 C   0  0  0  0  0
    3.0673    0.9930   -0.6944 O   0  0  0  0  0
    4.7788    2.6507   -0.7341 C   0  0  0  0  0
    3.9033    3.6657   -0.6548 C   0  0  0  0  0
    4.2440    5.0044   -0.5014 N   0  0  0  0  0
    5.5695    5.3460   -0.5849 C   0  0  0  0  0
    6.2574    6.5178   -0.7770 C   0  0  0  0  0
    7.6500    6.2850   -0.6700 C   0  0  0  0  0
    7.7751    4.9417   -0.2988 C   0  0  0  0  0
    6.5263    4.3414   -0.5145 N   0  0  0  0  0
    6.2219    2.9654   -0.6090 C   0  0  0  0  0
    7.1263    2.1426   -0.5969 O   0  0  0  0  0
    8.9269    4.1365    0.2540 C   0  0  0  0  0
    9.7888    4.8828    1.1958 N   0  0  0  0  0
    9.0453    5.3175    2.3822 C   0  0  0  0  0
   10.9435    4.0309    1.5673 C   0  0  0  0  0
   12.0342    4.7535    2.3722 C   0  0  0  0  0
   13.1313    3.7967    2.7737 C   0  0  0  0  0
   13.0145    3.0436    3.9417 C   0  0  0  0  0
   14.0382    2.1639    4.2815 C   0  0  0  0  0
   15.1455    2.0565    3.4502 C   0  0  0  0  0
   15.1797    2.8339    2.3053 C   0  0  0  0  0
   14.1998    3.6933    1.9483 N   0  0  0  0  0
    8.7359    7.2623   -0.6852 C   0  0  0  0  0
   10.0156    6.9393   -1.1543 C   0  0  0  0  0
   11.0773    7.8397   -1.0051 C   0  0  0  0  0
   10.8672    9.0812   -0.4088 C   0  0  0  0  0
    9.5730    9.4582   -0.0547 C   0  0  0  0  0
    8.5182    8.5501   -0.1794 C   0  0  0  0  0
   11.9849    9.8453   -0.2043 O   0  0  0  0  0
   11.8882   10.7749    0.8811 C   0  0  0  0  0
   13.2844   11.0661    1.4478 C   0  0  0  0  0
   14.2018   11.7037    0.4057 C   0  0  0  0  0
   13.1685   11.9658    2.6785 C   0  0  0  0  0
    5.7012    7.6770   -0.9977 F   0  0  0  0  0
    3.2448    6.0797   -0.2932 C   0  0  0  0  0
    2.1663    5.6950    0.6974 C   0  0  0  0  0
    0.9366    5.1727    0.2641 C   0  0  0  0  0
   -0.0331    4.7753    1.1888 C   0  0  0  0  0
    0.2054    4.9094    2.5561 C   0  0  0  0  0
    1.4158    5.4391    2.9992 C   0  0  0  0  0
    2.3846    5.8213    2.0727 C   0  0  0  0  0
    3.5428    6.3237    2.5243 F   0  0  0  0  0
    4.8307   -2.6485    0.0036 H   0  0  0  0  0
    4.3223   -1.1168    0.7479 H   0  0  0  0  0
    6.0254   -1.3915    0.4099 H   0  0  0  0  0
    3.8293   -1.0972   -1.7317 H   0  0  0  0  0
    5.5303   -1.4392   -2.0522 H   0  0  0  0  0
    2.8346    3.4761   -0.7147 H   0  0  0  0  0
    9.5175    3.7873   -0.6027 H   0  0  0  0  0
    8.5615    3.2531    0.7878 H   0  0  0  0  0
    8.1676    5.9174    2.1226 H   0  0  0  0  0
    9.6571    5.9764    3.0058 H   0  0  0  0  0
    8.7080    4.4717    2.9907 H   0  0  0  0  0
   11.4144    3.6519    0.6495 H   0  0  0  0  0
   10.5912    3.1482    2.1189 H   0  0  0  0  0
   11.6345    5.2109    3.2833 H   0  0  0  0  0
   12.4620    5.5674    1.7741 H   0  0  0  0  0
   12.1427    3.1391    4.5808 H   0  0  0  0  0
   13.9722    1.5693    5.1879 H   0  0  0  0  0
   15.9617    1.3840    3.6873 H   0  0  0  0  0
   16.0225    2.7863    1.6218 H   0  0  0  0  0
   10.2198    5.9625   -1.5852 H   0  0  0  0  0
   12.0784    7.5451   -1.3106 H   0  0  0  0  0
    9.3599   10.4415    0.3508 H   0  0  0  0  0
    7.5321    8.8538    0.1626 H   0  0  0  0  0
   11.2780   10.3636    1.6964 H   0  0  0  0  0
   11.4237   11.6983    0.5143 H   0  0  0  0  0
   13.7402   10.1141    1.7491 H   0  0  0  0  0
   13.8279   12.6850    0.0951 H   0  0  0  0  0
   14.2904   11.0745   -0.4854 H   0  0  0  0  0
   15.2086   11.8403    0.8153 H   0  0  0  0  0
   12.6951   12.9215    2.4275 H   0  0  0  0  0
   14.1542   12.1763    3.1055 H   0  0  0  0  0
   12.5635   11.4853    3.4552 H   0  0  0  0  0
    2.7914    6.3391   -1.2578 H   0  0  0  0  0
    3.7109    7.0000    0.0804 H   0  0  0  0  0
    0.7349    5.0517   -0.7984 H   0  0  0  0  0
   -0.9736    4.3534    0.8409 H   0  0  0  0  0
   -0.5500    4.5991    3.2738 H   0  0  0  0  0
    1.6132    5.5519    4.0606 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  2 51  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 18 57  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 20 61  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 62  1  0  0  0
 23 24  2  0  0  0
 23 63  1  0  0  0
 24 25  1  0  0  0
 24 64  1  0  0  0
 25 26  2  0  0  0
 25 65  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 29 30  2  0  0  0
 29 67  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 68  1  0  0  0
 32 69  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 70  1  0  0  0
 34 71  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 35 72  1  0  0  0
 36 73  1  0  0  0
 36 74  1  0  0  0
 36 75  1  0  0  0
 37 76  1  0  0  0
 37 77  1  0  0  0
 37 78  1  0  0  0
 39 40  1  0  0  0
 39 79  1  0  0  0
 39 80  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 81  1  0  0  0
 42 43  2  0  0  0
 42 82  1  0  0  0
 43 44  1  0  0  0
 43 83  1  0  0  0
 44 45  2  0  0  0
 44 84  1  0  0  0
 45 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL117069

>  <PubChem CID>
9852184

>  <Formula>
C36H38F2N4O4

>  <Molecular Weight>
628.721000

>  <IUPAC Name>
ethyl 8-fluoro-1-[(2-fluorophenyl)methyl]-7-[4-(2-methylpropoxy)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC(=O)C1=CN(C2=C(C(=C(N2C1=O)CN(C)CCC3=CC=CC=N3)C4=CC=C(C=C4)OCC(C)C)F)CC5=CC=CC=C5F

>  <Isomeric SMILES>
CCOC(=O)C1=CN(C2=C(C(=C(N2C1=O)CN(C)CCC3=CC=CC=N3)C4=CC=C(C=C4)OCC(C)C)F)CC5=CC=CC=C5F

>  <InChI Std. ID>
InChI=1S/C36H38F2N4O4/c1-5-45-36(44)29-21-41(20-26-10-6-7-12-30(26)37)34-33(38)32(25-13-15-28(16-14-25)46-23-24(2)3)31(42(34)35(29)43)22-40(4)19-17-27-11-8-9-18-39-27/h6-16,18,21,24H,5,17,19-20,22-23H2,1-4H3

>  <InChI Key>
BESXPIQHJIJZFU-UHFFFAOYSA-N

