
 CHEMBL1173008

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.1934   -1.8985    2.2469 C   0  0  0  0  0
    4.1571   -1.6457    1.0918 C   0  0  0  0  0
    3.9644   -0.3364    0.4522 N   0  0  0  0  0
    4.8265   -0.2265   -0.7481 C   0  0  0  0  0
    4.6881    1.1276   -1.4836 C   0  0  0  0  0
    4.9216    2.2795   -0.5658 N   0  0  0  0  0
    4.1082    2.1649    0.6677 C   0  0  0  0  0
    4.2921    0.7904    1.3518 C   0  0  0  0  0
    4.8989    3.5258   -1.2350 C   0  0  0  0  0
    4.0883    4.5982   -0.8439 C   0  0  0  0  0
    4.0487    5.7857   -1.5768 C   0  0  0  0  0
    4.8184    5.9259   -2.7295 C   0  0  0  0  0
    5.6883    4.9075   -3.1470 C   0  0  0  0  0
    5.7372    3.7426   -2.3500 C   0  0  0  0  0
    6.5286    5.0755   -4.3661 C   0  0  0  0  0
    7.1453    6.3207   -4.6037 C   0  0  0  0  0
    7.9183    6.5321   -5.7389 C   0  0  0  0  0
    8.1771    5.5153   -6.5907 N   0  0  0  0  0
    7.6282    4.3048   -6.3866 C   0  0  0  0  0
    6.7501    4.0600   -5.3227 C   0  0  0  0  0
    6.1190    2.7776   -5.2298 C   0  0  0  0  0
    5.6599    1.7117   -5.2061 N   0  0  0  0  0
    7.9648    3.2749   -7.2860 N   0  0  0  0  0
    9.0899    3.2648   -8.0918 C   0  0  0  0  0
    9.9669    4.1215   -8.1185 O   0  0  0  0  0
    9.1957    2.0433   -8.8700 C   0  0  0  0  0
   10.2650    1.4876   -9.5468 C   0  0  0  0  0
    9.8020    0.2793  -10.1192 C   0  0  0  0  0
    8.4761    0.1749   -9.7713 C   0  0  0  0  0
    8.1010    1.2263   -8.9972 O   0  0  0  0  0
    8.5319    7.8291   -6.1090 C   0  0  0  0  0
    7.9513    9.0869   -5.8398 C   0  0  0  0  0
    8.5685   10.2797   -6.2337 C   0  0  0  0  0
    9.7759   10.2311   -6.9169 C   0  0  0  0  0
   10.3750    9.0193   -7.2178 C   0  0  0  0  0
    9.7555    7.8324   -6.8184 C   0  0  0  0  0
   10.3627   11.3732   -7.2980 F   0  0  0  0  0
    6.7367    9.1652   -5.2061 O   0  0  0  0  0
    3.2732   -2.9394    2.5778 H   0  0  0  0  0
    2.1558   -1.7220    1.9448 H   0  0  0  0  0
    3.4177   -1.2644    3.1099 H   0  0  0  0  0
    3.9744   -2.4312    0.3472 H   0  0  0  0  0
    5.1892   -1.7703    1.4422 H   0  0  0  0  0
    4.5673   -1.0218   -1.4578 H   0  0  0  0  0
    5.8794   -0.3699   -0.4687 H   0  0  0  0  0
    5.4138    1.1147   -2.3028 H   0  0  0  0  0
    3.6845    1.2032   -1.9229 H   0  0  0  0  0
    4.4078    2.9360    1.3878 H   0  0  0  0  0
    3.0433    2.2984    0.4337 H   0  0  0  0  0
    5.3243    0.7019    1.7153 H   0  0  0  0  0
    3.6317    0.7778    2.2256 H   0  0  0  0  0
    3.4456    4.5348    0.0280 H   0  0  0  0  0
    3.4004    6.5965   -1.2543 H   0  0  0  0  0
    4.7313    6.8520   -3.2946 H   0  0  0  0  0
    6.4653    2.9699   -2.5861 H   0  0  0  0  0
    7.0226    7.1319   -3.8908 H   0  0  0  0  0
    7.4430    2.4059   -7.2705 H   0  0  0  0  0
   11.2599    1.9099   -9.5988 H   0  0  0  0  0
   10.3642   -0.4263  -10.7149 H   0  0  0  0  0
    7.7035   -0.5528   -9.9791 H   0  0  0  0  0
    8.1287   11.2495   -6.0299 H   0  0  0  0  0
   11.3117    8.9952   -7.7652 H   0  0  0  0  0
   10.2322    6.8850   -7.0775 H   0  0  0  0  0
    6.4458   10.0930   -5.1907 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
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 11 12  2  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
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 13 15  1  0  0  0
 14 55  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
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 17 18  2  0  0  0
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 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 21 22  3  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 38  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
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 35 62  1  0  0  0
 36 63  1  0  0  0
 38 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1173008

>  <PubChem CID>
136016519

>  <Formula>
C29H26FN5O3

>  <Molecular Weight>
511.557000

>  <IUPAC Name>
N-[3-cyano-4-[3-(4-ethylpiperazin-1-yl)phenyl]-6-(4-fluoro-2-hydroxyphenyl)pyridin-2-yl]furan-2-carboxamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN1CCN(CC1)C2=CC=CC(=C2)C3=CC(=NC(=C3C#N)NC(=O)C4=CC=CO4)C5=C(C=C(C=C5)F)O

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=CC=CC(=C2)C3=CC(=NC(=C3C#N)NC(=O)C4=CC=CO4)C5=C(C=C(C=C5)F)O

>  <InChI Std. ID>
InChI=1S/C29H26FN5O3/c1-2-34-10-12-35(13-11-34)21-6-3-5-19(15-21)23-17-25(22-9-8-20(30)16-26(22)36)32-28(24(23)18-31)33-29(37)27-7-4-14-38-27/h3-9,14-17,36H,2,10-13H2,1H3,(H,32,33,37)

>  <InChI Key>
JFEAGZFSEPIRLF-UHFFFAOYSA-N

