
 CHEMBL113502

 61 63  0  0  0  0  0  0  0  0999 V2000
   -0.8812    6.5553    3.9703 C   0  0  0  0  0
    0.1387    7.0017    2.9443 C   0  0  0  0  0
    1.4377    6.4047    3.1832 N   0  0  0  0  0
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    7.8062    8.6751   -1.3674 C   0  0  0  0  0
    6.9993    7.5513   -1.5546 C   0  0  0  0  0
    6.7991    6.6442   -0.5117 C   0  0  0  0  0
    8.0806    9.5685   -2.3671 O   0  0  0  0  0
    6.9957    9.8526   -3.2463 C   0  0  0  0  0
    9.5798    9.8799   -0.0183 C   0  0  0  0  0
    9.1848   11.1002    0.6036 O   0  0  0  0  0
   10.2237   12.0093    0.7478 C   0  0  0  0  0
    9.8800   13.3323    0.4395 C   0  0  0  0  0
   10.8204   14.3509    0.5616 C   0  0  0  0  0
   12.1045   14.0536    1.0077 C   0  0  0  0  0
   12.4549   12.7320    1.3410 C   0  0  0  0  0
   11.5139   11.6872    1.2218 C   0  0  0  0  0
   11.8639   10.4279    1.5622 N   0  0  0  0  0
   13.1071   10.1434    2.0035 C   0  0  0  0  0
   14.0796   11.1141    2.1273 C   0  0  0  0  0
   13.7447   12.4240    1.8014 C   0  0  0  0  0
   13.3955    8.6998    2.2784 C   0  0  0  0  0
    8.5563    8.3908    2.2913 C   0  0  0  0  0
    8.8647    8.6321    3.3826 N   0  0  0  0  0
   -1.8514    7.0171    3.7661 H   0  0  0  0  0
   -0.5704    6.8379    4.9812 H   0  0  0  0  0
   -1.0052    5.4678    3.9480 H   0  0  0  0  0
    0.2619    8.0901    2.9748 H   0  0  0  0  0
   -0.2005    6.7330    1.9375 H   0  0  0  0  0
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    3.6092    5.2806    3.3029 H   0  0  0  0  0
    4.8280    7.0516    1.3354 H   0  0  0  0  0
    4.3586    5.4203    0.7741 H   0  0  0  0  0
    8.2937    5.0432    3.3476 H   0  0  0  0  0
    9.2898    5.8289    2.0961 H   0  0  0  0  0
    8.4813    4.2894    1.7484 H   0  0  0  0  0
    6.5663    7.3322   -2.5269 H   0  0  0  0  0
    6.2392    5.7344   -0.7185 H   0  0  0  0  0
    7.0926   10.8937   -3.5700 H   0  0  0  0  0
    6.0149    9.7479   -2.7683 H   0  0  0  0  0
    7.0629    9.2114   -4.1304 H   0  0  0  0  0
   10.0239   10.0858   -1.0007 H   0  0  0  0  0
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    8.8749   13.5635    0.0926 H   0  0  0  0  0
   10.5552   15.3752    0.3133 H   0  0  0  0  0
   12.8317   14.8553    1.1062 H   0  0  0  0  0
   15.0783   10.8676    2.4737 H   0  0  0  0  0
   14.4958   13.2022    1.9072 H   0  0  0  0  0
   14.1394    8.5863    3.0716 H   0  0  0  0  0
   13.7625    8.2161    1.3683 H   0  0  0  0  0
   12.4824    8.1845    2.5982 H   0  0  0  0  0
  1  2  1  0  0  0
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  2 38  1  0  0  0
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  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL113502

>  <PubChem CID>
22008916

>  <Formula>
C25H27N5O4

>  <Molecular Weight>
461.522000

>  <IUPAC Name>
N-[2-cyano-4-methoxy-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-(ethylcarbamoylamino)-N-methylacetamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCNC(=O)NCC(=O)N(C)C1=C(C(=C(C=C1)OC)COC2=CC=CC3=C2N=C(C=C3)C)C#N

>  <Isomeric SMILES>
CCNC(=O)NCC(=O)N(C)C1=C(C(=C(C=C1)OC)COC2=CC=CC3=C2N=C(C=C3)C)C#N

>  <InChI Std. ID>
InChI=1S/C25H27N5O4/c1-5-27-25(32)28-14-23(31)30(3)20-11-12-21(33-4)19(18(20)13-26)15-34-22-8-6-7-17-10-9-16(2)29-24(17)22/h6-12H,5,14-15H2,1-4H3,(H2,27,28,32)

>  <InChI Key>
GSMWKYQZPCPTFR-UHFFFAOYSA-N

