
 CHEMBL206982

 64 67  0  0  0  0  0  0  0  0999 V2000
    8.0866   -2.0168   -4.1746 C   0  0  0  0  0
    8.3955   -1.4357   -5.4416 O   0  0  0  0  0
    9.0370   -0.2445   -5.3998 C   0  0  0  0  0
    9.3337    0.4148   -4.4228 O   0  0  0  0  0
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   10.0948    0.5683   -9.4321 C   0  0  0  0  0
   11.0478    0.1369   -8.5139 C   0  0  0  0  0
   10.6746   -0.0863   -7.1939 C   0  0  0  0  0
   11.6010   -0.5336   -6.3330 F   0  0  0  0  0
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    4.5969    0.4313   -7.5916 C   0  0  0  0  0
    4.2763    1.3096   -6.5565 C   0  0  0  0  0
    5.3227    1.9654   -5.8957 C   0  0  0  0  0
    6.6536    1.7271   -6.2607 C   0  0  0  0  0
    2.8422    1.5401   -6.1658 C   0  0  0  0  0
    2.3195    2.7854   -6.6965 N   0  0  0  0  0
    1.9653    2.8996   -8.0264 C   0  0  0  0  0
    2.2601    4.0893   -8.5861 N   0  0  0  0  0
    1.8614    4.3087   -9.8653 C   0  0  0  0  0
    1.1469    3.3931  -10.6204 C   0  0  0  0  0
    0.8971    2.1479  -10.0549 C   0  0  0  0  0
    1.2859    1.9119   -8.7337 C   0  0  0  0  0
    0.7526    3.7652  -11.9933 C   0  0  0  0  0
    1.6136    4.3020  -12.6892 O   0  0  0  0  0
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   -1.9039    3.1039  -14.5162 C   0  0  0  0  0
   -3.0742    2.7309  -13.6550 N   0  0  0  0  0
   -2.6288    2.2108  -12.3258 C   0  0  0  0  0
   -1.7102    3.2116  -11.6153 C   0  0  0  0  0
   -4.3826    3.8114  -13.6251 S   0  0  0  0  0
   -5.2731    3.4058  -12.5578 O   0  0  0  0  0
   -3.8589    5.1565  -13.6928 O   0  0  0  0  0
   -5.1888    3.4259  -15.1652 C   0  0  0  0  0
    3.6220   -0.2191   -8.2438 F   0  0  0  0  0
    7.0673   -1.7421   -3.8898 H   0  0  0  0  0
    8.7940   -1.7241   -3.3921 H   0  0  0  0  0
    8.1366   -3.1043   -4.2879 H   0  0  0  0  0
    8.0541    1.1448   -9.7550 H   0  0  0  0  0
   10.3737    0.7337  -10.4702 H   0  0  0  0  0
   12.0747   -0.0408   -8.8202 H   0  0  0  0  0
    6.1103   -0.5097   -8.7677 H   0  0  0  0  0
    5.1119    2.6633   -5.0873 H   0  0  0  0  0
    7.4417    2.2569   -5.7250 H   0  0  0  0  0
    2.7929    1.5953   -5.0705 H   0  0  0  0  0
    2.2153    0.6797   -6.4251 H   0  0  0  0  0
    2.8794    3.6054   -6.4753 H   0  0  0  0  0
    2.1359    5.2792  -10.2703 H   0  0  0  0  0
    0.3970    1.3661  -10.6174 H   0  0  0  0  0
    1.0407    0.9621   -8.2726 H   0  0  0  0  0
    0.0028    4.1111  -14.4146 H   0  0  0  0  0
   -1.2977    5.0198  -13.6552 H   0  0  0  0  0
   -2.2407    3.5795  -15.4428 H   0  0  0  0  0
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   -2.0894    1.2711  -12.5034 H   0  0  0  0  0
   -2.2292    4.1601  -11.4343 H   0  0  0  0  0
   -1.4302    2.8207  -10.6389 H   0  0  0  0  0
   -4.5258    3.6727  -15.9962 H   0  0  0  0  0
   -6.0963    4.0311  -15.2278 H   0  0  0  0  0
   -5.4508    2.3671  -15.1707 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  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 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
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 31 32  1  0  0  0
 31 34  1  0  0  0
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 34 37  1  0  0  0
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 37 62  1  0  0  0
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 37 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL206982

>  <PubChem CID>
44411360

>  <Formula>
C26H26F2N4O5S

>  <Molecular Weight>
544.574000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

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

>  <InChI Std. ID>
InChI=1S/C26H26F2N4O5S/c1-37-26(34)24-20(4-3-5-21(24)27)17-6-7-18(22(28)14-17)15-29-23-9-8-19(16-30-23)25(33)31-10-12-32(13-11-31)38(2,35)36/h3-9,14,16H,10-13,15H2,1-2H3,(H,29,30)

>  <InChI Key>
ABLYVJOFXZRDEU-UHFFFAOYSA-N

