
 CHEMBL179315

 70 75  0  0  0  0  0  0  0  0999 V2000
    1.8628    0.7230   -0.0499 C   0  0  0  0  0
    2.8998    0.3539   -1.0952 C   0  0  0  0  0
    4.0818    1.1264   -0.8456 O   0  0  0  0  0
    5.0151    0.5512   -0.0311 C   0  0  0  0  0
    5.0023   -0.6137    0.3449 O   0  0  0  0  0
    5.9951    1.6014    0.4342 C   0  0  0  0  0
    7.4341    1.3779    0.0496 C   0  0  0  0  0
    8.1255    0.2213    0.4260 C   0  0  0  0  0
    9.4904    0.0891    0.1459 C   0  0  0  0  0
   10.1916    1.1235   -0.4830 C   0  0  0  0  0
    9.5007    2.2658   -0.8791 C   0  0  0  0  0
    8.1333    2.3897   -0.6209 C   0  0  0  0  0
   11.5738    0.9505   -0.6768 N   0  0  0  0  0
   12.4979    1.9065   -1.0015 C   0  0  0  0  0
   12.2873    3.1100   -1.1679 O   0  0  0  0  0
   13.7937    1.4569   -1.1269 N   0  0  0  0  0
   14.2859    0.1667   -1.1342 C   0  0  0  0  0
   13.5522   -0.9043   -0.9926 N   0  0  0  0  0
   14.2728   -2.1122   -1.0753 C   0  0  0  0  0
   13.6971   -3.3041   -1.0111 N   0  0  0  0  0
   14.7427   -4.1561   -1.1770 N   0  0  0  0  0
   15.9569   -3.5256   -1.3332 C   0  0  0  0  0
   15.6612   -2.1981   -1.2541 C   0  0  0  0  0
   16.4245   -0.9660   -1.3362 C   0  0  0  0  0
   17.6978   -0.6828   -1.4132 N   0  0  0  0  0
   17.6839    0.7047   -1.4429 C   0  0  0  0  0
   16.4587    1.2673   -1.4170 N   0  0  0  0  0
   15.6816    0.1738   -1.3023 N   0  0  0  0  0
   18.9342    1.5196   -1.4660 C   0  0  0  0  0
   20.2184    1.0332   -1.3067 C   0  0  0  0  0
   21.0890    2.1492   -1.3673 C   0  0  0  0  0
   20.2878    3.2455   -1.5790 C   0  0  0  0  0
   18.9820    2.8785   -1.6243 O   0  0  0  0  0
   14.4950   -5.5857   -1.2601 C   0  0  0  0  0
   14.6370   -6.3216    0.0871 C   0  0  0  0  0
   14.1416   -7.7740   -0.0357 C   0  0  0  0  0
   15.0750   -8.6488   -0.8733 C   0  0  0  0  0
   16.5144   -8.5986   -0.3667 C   0  0  0  0  0
   17.0261   -7.1698   -0.2079 C   0  0  0  0  0
   16.0743   -6.3255    0.6375 C   0  0  0  0  0
    0.9258    0.1853   -0.2145 H   0  0  0  0  0
    1.6624    1.8000   -0.0762 H   0  0  0  0  0
    2.2287    0.4971    0.9576 H   0  0  0  0  0
    2.5367    0.6225   -2.0923 H   0  0  0  0  0
    3.1009   -0.7228   -1.0979 H   0  0  0  0  0
    5.9167    1.6642    1.5266 H   0  0  0  0  0
    5.6600    2.5788    0.0638 H   0  0  0  0  0
    7.6168   -0.5807    0.9584 H   0  0  0  0  0
   10.0030   -0.8164    0.4629 H   0  0  0  0  0
    9.9975    3.0791   -1.3986 H   0  0  0  0  0
    7.6282    3.3014   -0.9335 H   0  0  0  0  0
   11.9472    0.0250   -0.4750 H   0  0  0  0  0
   14.4579    2.2078   -1.3030 H   0  0  0  0  0
   16.8774   -4.0694   -1.4906 H   0  0  0  0  0
   20.4846   -0.0021   -1.1418 H   0  0  0  0  0
   22.1653    2.1545   -1.2683 H   0  0  0  0  0
   20.4792    4.3024   -1.7039 H   0  0  0  0  0
   15.1692   -5.9806   -2.0267 H   0  0  0  0  0
   13.4748   -5.7038   -1.6473 H   0  0  0  0  0
   13.9994   -5.8093    0.8203 H   0  0  0  0  0
   13.1325   -7.7971   -0.4637 H   0  0  0  0  0
   14.0614   -8.2069    0.9701 H   0  0  0  0  0
   14.7186   -9.6852   -0.8530 H   0  0  0  0  0
   15.0437   -8.3295   -1.9214 H   0  0  0  0  0
   16.5725   -9.1096    0.6021 H   0  0  0  0  0
   17.1664   -9.1487   -1.0547 H   0  0  0  0  0
   18.0157   -7.1865    0.2628 H   0  0  0  0  0
   17.1606   -6.7144   -1.1956 H   0  0  0  0  0
   16.0580   -6.7330    1.6571 H   0  0  0  0  0
   16.4633   -5.3070    0.7318 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 10  2  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 50  1  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 17 28  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 34  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 31 32  2  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 34 35  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 35 40  1  0  0  0
 35 36  1  0  0  0
 35 60  1  0  0  0
 36 37  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
 37 38  1  0  0  0
 37 63  1  0  0  0
 37 64  1  0  0  0
 38 39  1  0  0  0
 38 65  1  0  0  0
 38 66  1  0  0  0
 39 40  1  0  0  0
 39 67  1  0  0  0
 39 68  1  0  0  0
 40 69  1  0  0  0
 40 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL179315

>  <PubChem CID>
11203547

>  <Formula>
C28H30N8O4

>  <Molecular Weight>
542.600000

>  <IUPAC Name>


>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)CC1=CC=C(C=C1)NC(=O)NC2=NC3=NN(C=C3C4=NC(=NN42)C5=CC=CO5)CC6CCCCC6

>  <Isomeric SMILES>
CCOC(=O)CC1=CC=C(C=C1)NC(=O)NC2=NC3=NN(C=C3C4=NC(=NN42)C5=CC=CO5)CC6CCCCC6

>  <InChI Std. ID>
InChI=1S/C28H30N8O4/c1-2-39-23(37)15-18-10-12-20(13-11-18)29-28(38)32-27-31-24-21(17-35(33-24)16-19-7-4-3-5-8-19)26-30-25(34-36(26)27)22-9-6-14-40-22/h6,9-14,17,19H,2-5,7-8,15-16H2,1H3,(H2,29,31,32,33,38)

>  <InChI Key>
AGNCVKHAYLNUQN-UHFFFAOYSA-N

