
 CHEMBL1169893

 59 62  0  0  0  0  0  0  0  0999 V2000
    9.3928   -0.3479    7.1908 C   0  0  0  0  0
    9.1029    0.5234    6.0493 N   0  0  0  0  0
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    8.7551    1.4083   -0.6585 C   0  0  0  0  0
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    9.0399    0.7075   -1.9412 C   0  0  0  0  0
    9.6267    1.4499   -2.9883 C   0  0  0  0  0
   10.0183    0.8345   -4.1709 C   0  0  0  0  0
    9.8317   -0.4905   -4.3451 N   0  0  0  0  0
    9.2768   -1.2354   -3.3701 C   0  0  0  0  0
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    7.7974   -2.2676   -0.4088 N   0  0  0  0  0
    9.2027   -2.6268   -3.5823 N   0  0  0  0  0
    9.6169   -3.2762   -4.7342 C   0  0  0  0  0
    9.9698   -2.7015   -5.7615 O   0  0  0  0  0
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    9.8757   -6.9806   -5.2479 C   0  0  0  0  0
    9.4017   -7.1019   -3.9618 C   0  0  0  0  0
    9.1040   -5.5800   -3.2424 S   0  0  0  0  0
   10.6982    1.5289   -5.2882 C   0  0  0  0  0
   11.4756    2.6858   -5.0677 C   0  0  0  0  0
   12.1378    3.3411   -6.1136 C   0  0  0  0  0
   12.0379    2.8594   -7.4135 C   0  0  0  0  0
   11.2793    1.7223   -7.6669 C   0  0  0  0  0
   10.6331    1.0639   -6.6185 C   0  0  0  0  0
    9.9404   -0.0622   -6.9818 O   0  0  0  0  0
    9.6904   -1.3448    6.8483 H   0  0  0  0  0
    8.4978   -0.4823    7.8088 H   0  0  0  0  0
   10.1915    0.0535    7.8250 H   0  0  0  0  0
    7.8022    1.7183    7.2226 H   0  0  0  0  0
    8.2826    2.4545    5.7127 H   0  0  0  0  0
    9.4445    2.3777    7.0589 H   0  0  0  0  0
   10.6288   -0.3163    4.8363 H   0  0  0  0  0
   11.1624    1.0738    5.7852 H   0  0  0  0  0
    9.4512   -0.0695    2.9656 H   0  0  0  0  0
    8.4810    3.4712    2.6599 H   0  0  0  0  0
    7.7528    4.4644    0.5310 H   0  0  0  0  0
    7.9109    3.1983   -1.5638 H   0  0  0  0  0
    9.5631   -0.1430    0.6266 H   0  0  0  0  0
    9.8001    2.5151   -2.8606 H   0  0  0  0  0
    8.8800   -3.2247   -2.8322 H   0  0  0  0  0
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    9.2159   -8.0126   -3.4085 H   0  0  0  0  0
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   12.5568    3.3588   -8.2272 H   0  0  0  0  0
   11.2019    1.3280   -8.6768 H   0  0  0  0  0
    9.8840   -0.6529   -6.1934 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
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  1 39  1  0  0  0
  2  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1169893

>  <PubChem CID>
136016471

>  <Formula>
C27H23N5O3S

>  <Molecular Weight>
497.573000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C)CC(=O)NC1=CC=CC(=C1)C2=CC(=NC(=C2C#N)NC(=O)C3=CC=CS3)C4=CC=CC=C4O

>  <Isomeric SMILES>
CN(C)CC(=O)NC1=CC=CC(=C1)C2=CC(=NC(=C2C#N)NC(=O)C3=CC=CS3)C4=CC=CC=C4O

>  <InChI Std. ID>
InChI=1S/C27H23N5O3S/c1-32(2)16-25(34)29-18-8-5-7-17(13-18)20-14-22(19-9-3-4-10-23(19)33)30-26(21(20)15-28)31-27(35)24-11-6-12-36-24/h3-14,33H,16H2,1-2H3,(H,29,34)(H,30,31,35)

>  <InChI Key>
DPBXXZXVCPSJJB-UHFFFAOYSA-N

