
 CHEMBL207000

 63 66  0  0  0  0  0  0  0  0999 V2000
    8.4671   -2.1752   -4.5664 C   0  0  0  0  0
    8.7083   -1.4781   -5.7906 O   0  0  0  0  0
    9.2717   -0.2491   -5.6614 C   0  0  0  0  0
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    2.0083    2.7710   -8.0270 C   0  0  0  0  0
    2.2429    4.0073   -8.5099 N   0  0  0  0  0
    1.7880    4.3030   -9.7550 C   0  0  0  0  0
    1.0711    3.4198  -10.5446 C   0  0  0  0  0
    0.8839    2.1297  -10.0607 C   0  0  0  0  0
    1.3326    1.8133   -8.7769 C   0  0  0  0  0
    0.6085    3.8652  -11.8732 C   0  0  0  0  0
    1.4043    4.5115  -12.5518 O   0  0  0  0  0
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   -1.9728    2.9167  -14.3350 C   0  0  0  0  0
   -3.1357    2.4681  -13.5315 N   0  0  0  0  0
   -2.6723    2.0852  -12.1786 C   0  0  0  0  0
   -1.8057    3.1468  -11.4684 C   0  0  0  0  0
   -4.2062    3.4740  -13.4591 C   0  0  0  0  0
   -4.8234    3.7229  -14.7689 C   0  0  0  0  0
   -5.3265    3.9412  -15.8376 C   0  0  0  0  0
    3.8415   -0.2448   -8.5086 F   0  0  0  0  0
    7.4204   -2.0517   -4.2789 H   0  0  0  0  0
    9.1259   -1.8522   -3.7561 H   0  0  0  0  0
    8.6553   -3.2374   -4.7534 H   0  0  0  0  0
    8.2095    1.4163   -9.9077 H   0  0  0  0  0
   10.5418    1.1588  -10.6521 H   0  0  0  0  0
   12.2783    0.3321   -9.0657 H   0  0  0  0  0
    6.3399   -0.3924   -9.0489 H   0  0  0  0  0
    5.2155    2.4567   -5.1469 H   0  0  0  0  0
    7.5592    2.1980   -5.8104 H   0  0  0  0  0
    2.9494    1.2737   -5.2048 H   0  0  0  0  0
    2.4050    0.4503   -6.6296 H   0  0  0  0  0
    2.9589    3.3956   -6.4625 H   0  0  0  0  0
    2.0185    5.3075  -10.1012 H   0  0  0  0  0
    0.3851    1.3738  -10.6591 H   0  0  0  0  0
    1.1338    0.8258   -8.3774 H   0  0  0  0  0
   -0.1845    4.1351  -14.2864 H   0  0  0  0  0
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   -1.4901    2.7758  -10.4939 H   0  0  0  0  0
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   -4.9969    3.0998  -12.7926 H   0  0  0  0  0
   -5.7655    4.1345  -16.7891 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 12 13  2  0  0  0
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 35 36  3  0  0  0
 36 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL207000

>  <PubChem CID>
44411347

>  <Formula>
C28H26F2N4O3

>  <Molecular Weight>
504.538000

>  <IUPAC Name>
methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-prop-2-ynylpiperazine-1-carbonyl)pyridin-2-yl]amino]methyl]phenyl]benzoate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC(=O)C1=C(C=CC=C1F)C2=CC(=C(C=C2)CNC3=NC=C(C=C3)C(=O)N4CCN(CC4)CC#C)F

>  <Isomeric SMILES>
COC(=O)C1=C(C=CC=C1F)C2=CC(=C(C=C2)CNC3=NC=C(C=C3)C(=O)N4CCN(CC4)CC#C)F

>  <InChI Std. ID>
InChI=1S/C28H26F2N4O3/c1-3-11-33-12-14-34(15-13-33)27(35)21-9-10-25(32-18-21)31-17-20-8-7-19(16-24(20)30)22-5-4-6-23(29)26(22)28(36)37-2/h1,4-10,16,18H,11-15,17H2,2H3,(H,31,32)

>  <InChI Key>
BIBKOTINIYREPN-UHFFFAOYSA-N

