
 CHEMBL1171977

 59 62  0  0  0  0  0  0  0  0999 V2000
   10.9344    0.3928    4.9569 C   0  0  0  0  0
    9.9152    0.7257    5.9456 N   0  0  0  0  0
   10.1911    2.0226    6.5642 C   0  0  0  0  0
    8.5346    0.6482    5.4236 C   0  0  0  0  0
    8.2419    1.6317    4.2788 C   0  0  0  0  0
    7.8413    2.7703    4.5052 O   0  0  0  0  0
    8.5115    1.0896    3.0302 N   0  0  0  0  0
    8.3714    1.7073    1.7713 C   0  0  0  0  0
    7.8223    2.9716    1.5827 C   0  0  0  0  0
    7.6833    3.4878    0.2954 C   0  0  0  0  0
    8.0850    2.7383   -0.8120 C   0  0  0  0  0
    8.6640    1.4657   -0.6635 C   0  0  0  0  0
    8.8104    0.9799    0.6510 C   0  0  0  0  0
    9.1330    0.7038   -1.8538 C   0  0  0  0  0
    9.8412    1.3922   -2.8567 C   0  0  0  0  0
   10.2917    0.7343   -3.9943 C   0  0  0  0  0
   10.1222   -0.5996   -4.1338 N   0  0  0  0  0
    9.4648   -1.2982   -3.1911 C   0  0  0  0  0
    8.9242   -0.6786   -2.0537 C   0  0  0  0  0
    8.1973   -1.4699   -1.1101 C   0  0  0  0  0
    7.6548   -2.1647   -0.3510 N   0  0  0  0  0
    9.3431   -2.6908   -3.3633 N   0  0  0  0  0
   10.0124   -3.4534   -4.3039 C   0  0  0  0  0
   10.8088   -3.0430   -5.1399 O   0  0  0  0  0
    9.7192   -4.8698   -4.1593 C   0  0  0  0  0
   10.2962   -5.9849   -4.7371 C   0  0  0  0  0
    9.6265   -7.1129   -4.2055 C   0  0  0  0  0
    8.6719   -6.6220   -3.3469 C   0  0  0  0  0
    8.7244   -5.2657   -3.3001 O   0  0  0  0  0
   11.0207    1.4015   -5.0945 C   0  0  0  0  0
   10.7297    2.7034   -5.5539 C   0  0  0  0  0
   11.4602    3.2958   -6.5887 C   0  0  0  0  0
   12.4899    2.5844   -7.1895 C   0  0  0  0  0
   12.7949    1.2941   -6.7867 C   0  0  0  0  0
   12.0615    0.7084   -5.7519 C   0  0  0  0  0
   13.1928    3.1532   -8.1776 F   0  0  0  0  0
    9.6926    3.4111   -5.0001 O   0  0  0  0  0
   10.7263   -0.5804    4.4986 H   0  0  0  0  0
   11.9157    0.3069    5.4365 H   0  0  0  0  0
   11.0161    1.1424    4.1625 H   0  0  0  0  0
   11.1772    2.0123    7.0424 H   0  0  0  0  0
    9.4637    2.2366    7.3549 H   0  0  0  0  0
   10.1773    2.8472    5.8436 H   0  0  0  0  0
    7.8158    0.8451    6.2291 H   0  0  0  0  0
    8.3221   -0.3759    5.0923 H   0  0  0  0  0
    8.8678    0.1418    3.0240 H   0  0  0  0  0
    7.4823    3.5802    2.4147 H   0  0  0  0  0
    7.2536    4.4770    0.1563 H   0  0  0  0  0
    7.9417    3.1712   -1.8011 H   0  0  0  0  0
    9.2921    0.0193    0.8181 H   0  0  0  0  0
   10.0559    2.4521   -2.7420 H   0  0  0  0  0
    8.7870   -3.2275   -2.7065 H   0  0  0  0  0
   11.1144   -5.9706   -5.4450 H   0  0  0  0  0
    9.8158   -8.1553   -4.4215 H   0  0  0  0  0
    7.9200   -7.0836   -2.7211 H   0  0  0  0  0
   11.2473    4.2983   -6.9426 H   0  0  0  0  0
   13.5932    0.7457   -7.2763 H   0  0  0  0  0
   12.3018   -0.3135   -5.4543 H   0  0  0  0  0
    9.5434    4.2166   -5.5245 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  4  1  0  0  0
  2  3  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 50  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
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 18 19  2  0  0  0
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 20 21  3  0  0  0
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 23 25  1  0  0  0
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 28 29  1  0  0  0
 28 55  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  2  0  0  0
 32 56  1  0  0  0
 33 34  1  0  0  0
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 34 57  1  0  0  0
 35 58  1  0  0  0
 37 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1171977

>  <PubChem CID>
136016490

>  <Formula>
C27H22FN5O4

>  <Molecular Weight>
499.502000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(C)CC(=O)NC1=CC=CC(=C1)C2=CC(=NC(=C2C#N)NC(=O)C3=CC=CO3)C4=C(C=C(C=C4)F)O

>  <Isomeric SMILES>
CN(C)CC(=O)NC1=CC=CC(=C1)C2=CC(=NC(=C2C#N)NC(=O)C3=CC=CO3)C4=C(C=C(C=C4)F)O

>  <InChI Std. ID>
InChI=1S/C27H22FN5O4/c1-33(2)15-25(35)30-18-6-3-5-16(11-18)20-13-22(19-9-8-17(28)12-23(19)34)31-26(21(20)14-29)32-27(36)24-7-4-10-37-24/h3-13,34H,15H2,1-2H3,(H,30,35)(H,31,32,36)

>  <InChI Key>
HYCGCNWUUVRFCO-UHFFFAOYSA-N

