
 CHEMBL544083

 82 86  0  0  0  0  0  0  0  0999 V2000
    7.1890    3.2717    2.9967 C   0  0  0  0  0
    5.8565    2.9747    3.6099 C   0  0  0  0  0
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    5.2875    0.0032    0.6727 O   0  0  0  0  0
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    1.1508    6.1097   -0.4034 Cl  0  0  0  0  0
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    4.2048    0.4479    5.7711 N   0  0  0  0  0
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    3.9924   -0.4779    8.0514 C   0  0  0  0  0
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    7.4918    2.4576    2.3323 H   0  0  0  0  0
    7.9429    3.3983    3.7792 H   0  0  0  0  0
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    1.8448    1.5422    5.9037 H   0  0  0  0  0
    0.1173    3.2580    5.5469 H   0  0  0  0  0
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    4.4645    5.2835    1.7595 H   0  0  0  0  0
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    4.7133   10.1486    2.8857 H   0  0  0  0  0
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    6.1208   11.1712    2.5095 H   0  0  0  0  0
    7.2942   10.6950   -1.8336 H   0  0  0  0  0
    5.5596   10.5811   -2.1920 H   0  0  0  0  0
    7.0037    8.4349   -0.6952 H   0  0  0  0  0
    6.9436    6.3160   -1.5436 H   0  0  0  0  0
    4.0907    6.1513   -2.7112 H   0  0  0  0  0
    2.9200    4.0851   -2.5264 H   0  0  0  0  0
    2.6862    1.8026   -1.6851 H   0  0  0  0  0
    6.6548    2.0069   -0.0112 H   0  0  0  0  0
    6.8859    4.2899   -0.8087 H   0  0  0  0  0
    3.3644   -0.2595   -1.8547 H   0  0  0  0  0
    3.3704   -2.5122   -1.4807 H   0  0  0  0  0
    3.0857   -2.0444    0.2227 H   0  0  0  0  0
    4.7516   -2.3100   -0.3623 H   0  0  0  0  0
    6.5065    1.1668    4.5015 H   0  0  0  0  0
    3.7325    1.5963    7.5198 H   0  0  0  0  0
    5.4139    1.0280    7.4155 H   0  0  0  0  0
    4.1745   -0.2782    9.1120 H   0  0  0  0  0
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    5.1945   -2.8133    6.0657 H   0  0  0  0  0
    3.5257   -2.2220    6.1413 H   0  0  0  0  0
    6.0527   -0.5946    5.5534 H   0  0  0  0  0
    4.8036   -1.0256    4.3505 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL544083

>  <PubChem CID>
11296863

>  <Formula>
C35H35Cl2N5O5

>  <Molecular Weight>
676.595000

>  <IUPAC Name>
4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

>  <XlogP>
5.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)C(=O)NC)Cl)C(=C1)N5CCOCC5

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(=O)NC)Cl)C(=C1)N5CCOCC5

>  <InChI Std. ID>
InChI=1S/C35H35Cl2N5O5/c1-22-19-29(42-15-17-46-18-16-42)25-5-4-6-30(34(25)40-22)47-21-26-27(36)12-13-28(33(26)37)41(3)32(44)20-39-31(43)14-9-23-7-10-24(11-8-23)35(45)38-2/h4-14,19H,15-18,20-21H2,1-3H3,(H,38,45)(H,39,43)/b14-9+

>  <InChI Key>
CJXKMHMEPMQQQZ-NTEUORMPSA-N

