
 CHEMBL17202

 66 69  0  0  0  0  0  0  0  0999 V2000
    8.5810    1.1612   -3.8754 C   0  0  0  0  0
    7.4828    1.0820   -2.8278 C   0  0  0  0  0
    8.0251    1.3681   -1.4276 C   0  0  0  0  0
    6.9766    1.2904   -0.4152 N   0  0  0  0  0
    6.2344    2.3976   -0.0866 C   0  0  0  0  0
    5.2601    2.3529    0.8552 C   0  0  0  0  0
    4.9100    1.1783    1.5648 C   0  0  0  0  0
    4.0440    1.1698    2.4337 O   0  0  0  0  0
    5.6621    0.0643    1.1724 N   0  0  0  0  0
    6.7024    0.0745    0.2170 C   0  0  0  0  0
    7.3466   -0.9459   -0.0437 O   0  0  0  0  0
    5.4068   -1.1912    1.8700 C   0  0  0  0  0
    6.2603   -1.3081    3.1354 C   0  0  0  0  0
    6.0088   -2.6199    3.8598 C   0  0  0  0  0
    4.7759    3.6263    0.9374 N   0  0  0  0  0
    5.4965    4.4001    0.0475 C   0  0  0  0  0
    6.3693    3.6435   -0.6060 N   0  0  0  0  0
    5.3337    5.8436   -0.1412 C   0  0  0  0  0
    4.7363    6.6790    0.8111 C   0  0  0  0  0
    4.6797    8.0666    0.6063 C   0  0  0  0  0
    5.2260    8.6437   -0.5461 C   0  0  0  0  0
    5.7830    7.8040   -1.5157 C   0  0  0  0  0
    5.8443    6.4246   -1.3094 C   0  0  0  0  0
    5.1677   10.0992   -0.7355 C   0  0  0  0  0
    6.1617   10.7993   -1.3062 C   0  0  0  0  0
    6.0309   12.2662   -1.5308 C   0  0  0  0  0
    5.0361   12.8781   -1.1610 O   0  0  0  0  0
    7.1289   12.7768   -2.1842 N   0  0  0  0  0
    7.3294   14.0852   -2.6931 C   0  0  0  0  0
    6.3315   15.0643   -2.6425 C   0  0  0  0  0
    6.5396   16.3285   -3.2014 C   0  0  0  0  0
    7.7447   16.6306   -3.8262 C   0  0  0  0  0
    8.7581   15.6749   -3.8765 C   0  0  0  0  0
    8.5681   14.4090   -3.2978 C   0  0  0  0  0
    9.6881   13.4153   -3.3189 C   0  0  0  0  0
    9.4411   12.2109   -3.2377 O   0  0  0  0  0
   11.1107   13.9062   -3.4135 C   0  0  0  0  0
    8.1731    0.9522   -4.8693 H   0  0  0  0  0
    9.3708    0.4310   -3.6718 H   0  0  0  0  0
    9.0320    2.1586   -3.8962 H   0  0  0  0  0
    7.0251    0.0862   -2.8561 H   0  0  0  0  0
    6.6926    1.7998   -3.0781 H   0  0  0  0  0
    8.4896    2.3612   -1.3884 H   0  0  0  0  0
    8.8123    0.6454   -1.1818 H   0  0  0  0  0
    5.6152   -2.0337    1.2001 H   0  0  0  0  0
    4.3438   -1.2506    2.1321 H   0  0  0  0  0
    6.0418   -0.4739    3.8126 H   0  0  0  0  0
    7.3241   -1.2345    2.8799 H   0  0  0  0  0
    4.9576   -2.7124    4.1506 H   0  0  0  0  0
    6.6185   -2.6743    4.7672 H   0  0  0  0  0
    6.2673   -3.4736    3.2253 H   0  0  0  0  0
    4.0330    3.9409    1.5462 H   0  0  0  0  0
    4.3357    6.2816    1.7393 H   0  0  0  0  0
    4.2272    8.6953    1.3711 H   0  0  0  0  0
    6.1821    8.2060   -2.4438 H   0  0  0  0  0
    6.3076    5.7976   -2.0701 H   0  0  0  0  0
    4.2667   10.5999   -0.3870 H   0  0  0  0  0
    7.0747   10.3196   -1.6381 H   0  0  0  0  0
    7.8962   12.1335   -2.3894 H   0  0  0  0  0
    5.3660   14.8706   -2.1846 H   0  0  0  0  0
    5.7466   17.0718   -3.1560 H   0  0  0  0  0
    7.8926   17.6103   -4.2746 H   0  0  0  0  0
    9.6833   15.9345   -4.3838 H   0  0  0  0  0
   11.2211   14.9103   -2.9965 H   0  0  0  0  0
   11.4381   13.8903   -4.4555 H   0  0  0  0  0
   11.7496   13.2452   -2.8192 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 55  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 64  1  0  0  0
 37 65  1  0  0  0
 37 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL17202

>  <PubChem CID>
9892149

>  <Formula>
C28H29N5O4

>  <Molecular Weight>
499.571000

>  <IUPAC Name>
(E)-N-(2-acetylphenyl)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enamide

>  <XlogP>
5.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)C=CC(=O)NC4=CC=CC=C4C(=O)C

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)/C=C/C(=O)NC4=CC=CC=C4C(=O)C

>  <InChI Std. ID>
InChI=1S/C28H29N5O4/c1-4-16-32-26-24(27(36)33(17-5-2)28(32)37)30-25(31-26)20-13-10-19(11-14-20)12-15-23(35)29-22-9-7-6-8-21(22)18(3)34/h6-15H,4-5,16-17H2,1-3H3,(H,29,35)(H,30,31)/b15-12+

>  <InChI Key>
AAYAXEYKWMOSAT-NTCAYCPXSA-N

