
 CHEMBL208247

 61 64  0  0  0  0  0  0  0  0999 V2000
   10.4110    1.2929  -11.3749 C   0  0  0  0  0
   10.9697    1.1642  -10.0309 N   0  0  0  0  0
   10.5453    2.2711   -9.1510 C   0  0  0  0  0
    9.0762    2.2088   -8.6855 C   0  0  0  0  0
    8.7355    0.8993   -8.1106 N   0  0  0  0  0
    9.1442   -0.2394   -8.9372 C   0  0  0  0  0
   10.6066   -0.1269   -9.4094 C   0  0  0  0  0
    7.6413    0.6964   -7.2662 C   0  0  0  0  0
    7.0163   -0.3632   -7.2231 O   0  0  0  0  0
    7.2124    1.7768   -6.3502 C   0  0  0  0  0
    5.8478    2.0007   -6.1738 C   0  0  0  0  0
    5.4364    3.0292   -5.3382 C   0  0  0  0  0
    6.3236    3.7868   -4.6652 N   0  0  0  0  0
    7.6390    3.5045   -4.7944 C   0  0  0  0  0
    8.1335    2.5092   -5.6109 C   0  0  0  0  0
    4.0588    3.2239   -5.1746 N   0  0  0  0  0
    3.6395    4.5308   -4.6702 C   0  0  0  0  0
    3.4730    5.5157   -5.8048 C   0  0  0  0  0
    3.6460    6.8784   -5.5846 C   0  0  0  0  0
    3.4745    7.8121   -6.6115 C   0  0  0  0  0
    3.1339    7.4157   -7.9200 C   0  0  0  0  0
    2.9468    6.0406   -8.1302 C   0  0  0  0  0
    3.0851    5.1125   -7.0892 C   0  0  0  0  0
    3.0375    8.4104   -9.0227 C   0  0  0  0  0
    2.0754    8.3838  -10.0577 C   0  0  0  0  0
    2.0684    9.3610  -11.0636 C   0  0  0  0  0
    3.0127   10.3779  -11.0860 C   0  0  0  0  0
    3.9780   10.4272  -10.0913 C   0  0  0  0  0
    3.9889    9.4580   -9.0811 C   0  0  0  0  0
    1.1350    9.3429  -12.0285 F   0  0  0  0  0
    1.0019    7.3836  -10.1409 C   0  0  0  0  0
    0.1164    7.2427   -9.3151 O   0  0  0  0  0
    1.1968    6.6603  -11.2722 O   0  0  0  0  0
    0.1691    5.7100  -11.5513 C   0  0  0  0  0
    3.9863    7.3233   -4.3657 F   0  0  0  0  0
   10.7811    0.4880  -12.0196 H   0  0  0  0  0
   10.7389    2.2326  -11.8334 H   0  0  0  0  0
    9.3171    1.2683  -11.3948 H   0  0  0  0  0
   10.7410    3.2358   -9.6348 H   0  0  0  0  0
   11.1886    2.2506   -8.2610 H   0  0  0  0  0
    8.8888    3.0205   -7.9814 H   0  0  0  0  0
    8.3968    2.3743   -9.5304 H   0  0  0  0  0
    9.0216   -1.1688   -8.3697 H   0  0  0  0  0
    8.4611   -0.2881   -9.7936 H   0  0  0  0  0
   11.2596   -0.2660   -8.5375 H   0  0  0  0  0
   10.8414   -0.9554  -10.0888 H   0  0  0  0  0
    5.1166    1.4017   -6.7076 H   0  0  0  0  0
    8.3032    4.1224   -4.1964 H   0  0  0  0  0
    9.1975    2.3125   -5.6669 H   0  0  0  0  0
    3.6912    2.4570   -4.6193 H   0  0  0  0  0
    4.3091    4.9133   -3.8905 H   0  0  0  0  0
    2.6559    4.4131   -4.1984 H   0  0  0  0  0
    3.6200    8.8600   -6.3620 H   0  0  0  0  0
    2.7005    5.6494   -9.1141 H   0  0  0  0  0
    2.9078    4.0593   -7.2986 H   0  0  0  0  0
    2.9846   11.1205  -11.8768 H   0  0  0  0  0
    4.7260   11.2154  -10.0953 H   0  0  0  0  0
    4.7783    9.5220   -8.3323 H   0  0  0  0  0
   -0.7416    6.2302  -11.8649 H   0  0  0  0  0
   -0.0268    5.0691  -10.6863 H   0  0  0  0  0
    0.5086    5.0790  -12.3780 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL208247

>  <PubChem CID>
44411134

>  <Formula>
C26H26F2N4O3

>  <Molecular Weight>
480.516000

>  <IUPAC Name>
methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]amino]methyl]phenyl]benzoate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCN(CC1)C(=O)C2=CC(=NC=C2)NCC3=C(C=C(C=C3)C4=C(C(=CC=C4)F)C(=O)OC)F

>  <Isomeric SMILES>
CN1CCN(CC1)C(=O)C2=CC(=NC=C2)NCC3=C(C=C(C=C3)C4=C(C(=CC=C4)F)C(=O)OC)F

>  <InChI Std. ID>
InChI=1S/C26H26F2N4O3/c1-31-10-12-32(13-11-31)25(33)18-8-9-29-23(15-18)30-16-19-7-6-17(14-22(19)28)20-4-3-5-21(27)24(20)26(34)35-2/h3-9,14-15H,10-13,16H2,1-2H3,(H,29,30)

>  <InChI Key>
ADQUSMIYDUTJOR-UHFFFAOYSA-N

