
 CHEMBL1163739

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.5265   -0.2844    0.4193 C   0  0  0  0  0
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    2.9087   -6.0876    0.6494 N   0  0  0  0  0
    4.0548   -6.3459    1.3332 C   0  0  0  0  0
    4.2333   -7.5118    1.7108 O   0  0  0  0  0
    5.0843   -5.2991    1.6609 C   0  0  0  0  0
    4.7287   -4.6285    2.9807 C   0  0  0  0  0
    5.6239   -3.5060    3.2520 N   0  0  0  0  0
    4.9404   -2.0057   -1.3143 C   0  0  0  0  0
    5.6549   -2.8156   -1.7371 N   0  0  0  0  0
    5.9798    0.5798   -0.9578 N   0  0  0  0  0
    6.7089    1.7417   -0.8205 C   0  0  0  0  0
    7.8079    1.7606   -1.3886 O   0  0  0  0  0
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    0.2699    4.1911    0.8506 C   0  0  0  0  0
    0.8835    2.9284    0.9012 C   0  0  0  0  0
    0.5961    2.1229    1.9692 O   0  0  0  0  0
    0.1052   -1.2659    0.2019 H   0  0  0  0  0
   -0.1648    0.4390   -0.0211 H   0  0  0  0  0
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    3.5606   -3.3750    0.8772 H   0  0  0  0  0
    0.8517   -6.2109   -0.9167 H   0  0  0  0  0
   -0.1863   -4.3938   -2.1926 H   0  0  0  0  0
    0.6993   -2.1007   -2.0528 H   0  0  0  0  0
    2.4144   -6.9604    0.4921 H   0  0  0  0  0
    5.2071   -4.6029    0.8289 H   0  0  0  0  0
    6.0562   -5.8035    1.7514 H   0  0  0  0  0
    4.7990   -5.3556    3.7984 H   0  0  0  0  0
    3.6960   -4.2656    2.9762 H   0  0  0  0  0
    6.5832   -3.8478    3.3273 H   0  0  0  0  0
    5.4008   -3.1145    4.1678 H   0  0  0  0  0
    6.5425   -0.1547   -1.3671 H   0  0  0  0  0
    7.1048    4.6591   -0.9664 H   0  0  0  0  0
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   -0.4467    4.4979    1.6081 H   0  0  0  0  0
   -0.0543    2.5675    2.5361 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
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 11 12  1  0  0  0
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 13 43  1  0  0  0
 14 15  1  0  0  0
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 31 32  1  0  0  0
 31 55  1  0  0  0
 32 33  2  0  0  0
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 33 34  1  0  0  0
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 34 58  1  0  0  0
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 36 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1163739

>  <PubChem CID>
136016413

>  <Formula>
C27H23N5O4

>  <Molecular Weight>
481.512000

>  <IUPAC Name>
N-[4-[3-(3-aminopropanoylamino)phenyl]-3-cyano-6-(2-hydroxyphenyl)-5-methylpyridin-2-yl]furan-2-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N=C(C(=C1C2=CC(=CC=C2)NC(=O)CCN)C#N)NC(=O)C3=CC=CO3)C4=CC=CC=C4O

>  <Isomeric SMILES>
CC1=C(N=C(C(=C1C2=CC(=CC=C2)NC(=O)CCN)C#N)NC(=O)C3=CC=CO3)C4=CC=CC=C4O

>  <InChI Std. ID>
InChI=1S/C27H23N5O4/c1-16-24(17-6-4-7-18(14-17)30-23(34)11-12-28)20(15-29)26(32-27(35)22-10-5-13-36-22)31-25(16)19-8-2-3-9-21(19)33/h2-10,13-14,33H,11-12,28H2,1H3,(H,30,34)(H,31,32,35)

>  <InChI Key>
GIEQJUHXNONDDG-UHFFFAOYSA-N

