
 CHEMBL1163888

 59 62  0  0  0  0  0  0  0  0999 V2000
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    7.3363   -5.4984   -3.7357 O   0  0  0  0  0
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    7.7013   -8.5232   -1.3886 N   0  0  0  0  0
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   11.5690    0.6100   -2.1025 N   0  0  0  0  0
    8.7749    2.3826   -1.1391 N   0  0  0  0  0
    8.1270    3.4679   -0.5646 C   0  0  0  0  0
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    8.9426    4.6845   -0.5973 C   0  0  0  0  0
    9.9145    5.0815   -1.5011 C   0  0  0  0  0
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    8.7456    5.8538    0.6455 S   0  0  0  0  0
    4.6961   -2.5704   -1.7911 O   0  0  0  0  0
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    0.7116   -1.1521    1.4276 H   0  0  0  0  0
    2.2132   -2.4618   -0.9967 H   0  0  0  0  0
    4.9430    1.4276    0.4008 H   0  0  0  0  0
    2.5751    1.3340    0.9827 H   0  0  0  0  0
    6.8875   -2.4853   -0.9324 H   0  0  0  0  0
    8.0923   -3.6599   -2.6336 H   0  0  0  0  0
   11.6869   -5.7937   -1.5838 H   0  0  0  0  0
   12.5309   -3.7955   -0.4320 H   0  0  0  0  0
   11.1688   -1.7820   -0.2639 H   0  0  0  0  0
    9.9661   -6.8906   -2.5969 H   0  0  0  0  0
    8.9550   -8.3170   -3.8010 H   0  0  0  0  0
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   10.2462    7.7704    0.5040 H   0  0  0  0  0
    3.9729   -3.1368   -2.1074 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
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  7 42  1  0  0  0
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  8  9  2  0  0  0
  9 10  1  0  0  0
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 36 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1163888

>  <PubChem CID>
136016389

>  <Formula>
C27H23N5O3S

>  <Molecular Weight>
497.573000

>  <IUPAC Name>
N-[4-[3-(3-aminopropanoylamino)phenyl]-3-cyano-6-(2-hydroxy-4-methylphenyl)pyridin-2-yl]thiophene-2-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C2=NC(=C(C(=C2)C3=CC(=CC=C3)NC(=O)CCN)C#N)NC(=O)C4=CC=CS4)O

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C2=NC(=C(C(=C2)C3=CC(=CC=C3)NC(=O)CCN)C#N)NC(=O)C4=CC=CS4)O

>  <InChI Std. ID>
InChI=1S/C27H23N5O3S/c1-16-7-8-19(23(33)12-16)22-14-20(17-4-2-5-18(13-17)30-25(34)9-10-28)21(15-29)26(31-22)32-27(35)24-6-3-11-36-24/h2-8,11-14,33H,9-10,28H2,1H3,(H,30,34)(H,31,32,35)

>  <InChI Key>
HYRQMHQVTRODKF-UHFFFAOYSA-N

