
 CHEMBL538784

 82 85  0  0  0  0  0  0  0  0999 V2000
    2.7934    3.7933   -5.1623 C   0  0  0  0  0
    3.5128    2.8251   -4.2716 C   0  0  0  0  0
    3.6556    3.1607   -2.9642 N   0  0  0  0  0
    4.2864    2.3085   -2.1152 C   0  0  0  0  0
    4.7723    1.0647   -2.5893 C   0  0  0  0  0
    5.4069    0.1560   -1.7297 C   0  0  0  0  0
    5.5592    0.4522   -0.3824 C   0  0  0  0  0
    5.0936    1.6659    0.1103 C   0  0  0  0  0
    4.4884    2.5999   -0.7468 C   0  0  0  0  0
    3.9970    3.8001   -0.2578 O   0  0  0  0  0
    4.8501    4.4569    0.6900 C   0  0  0  0  0
    4.2400    5.8025    1.0450 C   0  0  0  0  0
    3.2203    5.9015    2.0225 C   0  0  0  0  0
    2.5945    7.1329    2.2831 C   0  0  0  0  0
    2.9588    8.2771    1.5845 C   0  0  0  0  0
    3.9969    8.2297    0.6500 C   0  0  0  0  0
    4.6394    6.9937    0.3802 C   0  0  0  0  0
    5.8233    6.9692   -0.5247 C   0  0  0  0  0
    5.8590    6.2132   -1.4875 O   0  0  0  0  0
    6.8523    7.8193   -0.1784 N   0  0  0  0  0
    8.0896    7.8581   -0.9189 C   0  0  0  0  0
    4.3479    9.4374   -0.0213 N   0  0  0  0  0
    4.0033    9.4985   -1.4419 C   0  0  0  0  0
    4.6963   10.6251    0.6319 C   0  0  0  0  0
    4.7961   11.7020    0.0392 O   0  0  0  0  0
    4.9722   10.5437    2.1432 C   0  0  0  0  0
    5.9754   11.4986    2.5933 N   0  0  0  0  0
    6.1971   11.8510    3.8962 C   0  0  0  0  0
    7.2984   12.2207    4.2856 O   0  0  0  0  0
    5.0214   11.7770    4.7921 C   0  0  0  0  0
    5.1483   11.2654    6.0249 C   0  0  0  0  0
    4.0615   11.1635    7.0118 C   0  0  0  0  0
    2.8607   11.8723    6.9301 C   0  0  0  0  0
    1.8686   11.8294    7.8527 N   0  0  0  0  0
    2.0852   11.0269    8.9312 C   0  0  0  0  0
    3.2362   10.2736    9.1105 C   0  0  0  0  0
    4.2353   10.3527    8.1392 C   0  0  0  0  0
    1.0150   11.0215    9.9803 C   0  0  0  0  0
    1.0234   10.2123   10.9005 O   0  0  0  0  0
    0.0583   12.0001    9.8147 N   0  0  0  0  0
   -1.0653   12.1438   10.6985 C   0  0  0  0  0
    2.8461    4.7752    2.9283 C   0  0  0  0  0
    3.7140    4.0984    3.4651 O   0  0  0  0  0
    1.4971    4.6367    3.1773 N   0  0  0  0  0
    0.9992    3.6662    4.1200 C   0  0  0  0  0
    4.6047    0.7369   -3.9392 C   0  0  0  0  0
    3.9663    1.6239   -4.7909 C   0  0  0  0  0
    3.3310    3.9177   -6.1086 H   0  0  0  0  0
    2.7142    4.7759   -4.6885 H   0  0  0  0  0
    1.7846    3.4251   -5.3739 H   0  0  0  0  0
    5.7722   -0.7981   -2.1037 H   0  0  0  0  0
    6.0279   -0.2651    0.2866 H   0  0  0  0  0
    5.1864    1.8491    1.1760 H   0  0  0  0  0
    5.8646    4.5612    0.2904 H   0  0  0  0  0
    4.9616    3.8607    1.5952 H   0  0  0  0  0
    1.8302    7.2142    3.0545 H   0  0  0  0  0
    2.4176    9.2008    1.7765 H   0  0  0  0  0
    6.7863    8.3681    0.6646 H   0  0  0  0  0
    7.9406    7.5503   -1.9570 H   0  0  0  0  0
    8.7987    7.1823   -0.4336 H   0  0  0  0  0
    8.4791    8.8783   -0.8865 H   0  0  0  0  0
    2.9135    9.5774   -1.5236 H   0  0  0  0  0
    4.3394    8.6069   -1.9746 H   0  0  0  0  0
    4.4474   10.3762   -1.9192 H   0  0  0  0  0
    5.3573    9.5601    2.4259 H   0  0  0  0  0
    4.0285   10.7238    2.6638 H   0  0  0  0  0
    6.7974   11.6108    2.0103 H   0  0  0  0  0
    4.0993   12.1793    4.3955 H   0  0  0  0  0
    6.1199   10.8863    6.3412 H   0  0  0  0  0
    2.6466   12.5375    6.0983 H   0  0  0  0  0
    3.3647    9.6584    9.9958 H   0  0  0  0  0
    5.1513    9.7828    8.2814 H   0  0  0  0  0
    0.1273   12.5588    8.9678 H   0  0  0  0  0
   -1.8503   11.4545   10.3785 H   0  0  0  0  0
   -1.4282   13.1724   10.6354 H   0  0  0  0  0
   -0.7742   11.9138   11.7269 H   0  0  0  0  0
    0.8317    5.1076    2.5781 H   0  0  0  0  0
    0.8327    2.7227    3.5959 H   0  0  0  0  0
    0.0537    4.0356    4.5255 H   0  0  0  0  0
    1.7128    3.5154    4.9348 H   0  0  0  0  0
    4.9652   -0.2085   -4.3323 H   0  0  0  0  0
    3.8275    1.3767   -5.8392 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2 47  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 46  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 51  1  0  0  0
  7  8  1  0  0  0
  7 52  1  0  0  0
  8  9  2  0  0  0
  8 53  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 11 55  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 16 17  2  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 21 61  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 23 64  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 65  1  0  0  0
 26 66  1  0  0  0
 27 28  1  0  0  0
 27 67  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 68  1  0  0  0
 31 32  1  0  0  0
 31 69  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 70  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  2  0  0  0
 36 71  1  0  0  0
 37 72  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 41  1  0  0  0
 40 73  1  0  0  0
 41 74  1  0  0  0
 41 75  1  0  0  0
 41 76  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44 77  1  0  0  0
 45 78  1  0  0  0
 45 79  1  0  0  0
 45 80  1  0  0  0
 46 47  2  0  0  0
 46 81  1  0  0  0
 47 82  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL538784

>  <PubChem CID>
44360879

>  <Formula>
C34H35N7O6

>  <Molecular Weight>
637.697000

>  <IUPAC Name>
1-N,3-N-dimethyl-4-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)pyridin-3-yl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3C(=O)NC)N(C)C(=O)CNC(=O)C=CC4=CN=C(C=C4)C(=O)NC)C(=O)NC)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3C(=O)NC)N(C)C(=O)CNC(=O)/C=C/C4=CN=C(C=C4)C(=O)NC)C(=O)NC)C=C1

>  <InChI Std. ID>
InChI=1S/C34H35N7O6/c1-20-9-12-22-7-6-8-27(31(22)40-20)47-19-24-23(32(44)35-2)13-15-26(30(24)34(46)37-4)41(5)29(43)18-39-28(42)16-11-21-10-14-25(38-17-21)33(45)36-3/h6-17H,18-19H2,1-5H3,(H,35,44)(H,36,45)(H,37,46)(H,39,42)/b16-11+

>  <InChI Key>
GKUUBNIYKXZAGT-LFIBNONCSA-N

