
 MRS 1754

 62 65  0  0  0  0  0  0  0  0999 V2000
    3.0390    1.1886   -2.7507 C   0  0  0  0  0
    2.4957    0.6499   -1.4358 C   0  0  0  0  0
    3.0950    1.3303   -0.1967 C   0  0  0  0  0
    4.5518    1.2644   -0.1373 N   0  0  0  0  0
    5.3236    2.4018   -0.1741 C   0  0  0  0  0
    6.6780    2.3395   -0.1490 C   0  0  0  0  0
    7.4137    1.1296   -0.1245 C   0  0  0  0  0
    8.6392    1.1116   -0.1279 O   0  0  0  0  0
    6.5903    0.0003   -0.1088 N   0  0  0  0  0
    5.1832    0.0227   -0.0100 C   0  0  0  0  0
    4.5369   -1.0150    0.1616 O   0  0  0  0  0
    7.2269   -1.3110   -0.1886 C   0  0  0  0  0
    6.9766   -2.0083   -1.5343 C   0  0  0  0  0
    7.5421   -1.2457   -2.7237 C   0  0  0  0  0
    7.1044    3.6336   -0.1687 N   0  0  0  0  0
    5.9826    4.4384   -0.2234 C   0  0  0  0  0
    4.8868    3.6896   -0.2209 N   0  0  0  0  0
    6.0214    5.9023   -0.2397 C   0  0  0  0  0
    7.1335    6.6191   -0.7005 C   0  0  0  0  0
    7.1246    8.0185   -0.7011 C   0  0  0  0  0
    6.0179    8.7182   -0.2217 C   0  0  0  0  0
    4.8974    8.0177    0.2192 C   0  0  0  0  0
    4.9021    6.6194    0.2062 C   0  0  0  0  0
    6.0967   10.0823   -0.2914 O   0  0  0  0  0
    5.5236   10.7816    0.8120 C   0  0  0  0  0
    4.1008   11.3033    0.5782 C   0  0  0  0  0
    3.4628   11.8012    1.5015 O   0  0  0  0  0
    3.6737   11.1494   -0.7290 N   0  0  0  0  0
    2.4198   11.4836   -1.2732 C   0  0  0  0  0
    1.3858   12.0712   -0.5413 C   0  0  0  0  0
    0.1634   12.3755   -1.1529 C   0  0  0  0  0
   -0.0375   12.0940   -2.5057 C   0  0  0  0  0
    0.9908   11.5024   -3.2433 C   0  0  0  0  0
    2.2118   11.1996   -2.6290 C   0  0  0  0  0
   -1.2864   12.4122   -3.1298 C   0  0  0  0  0
   -2.2993   12.6720   -3.6388 N   0  0  0  0  0
    2.5389    0.6961   -3.5912 H   0  0  0  0  0
    4.1122    0.9968   -2.8489 H   0  0  0  0  0
    2.8687    2.2658   -2.8364 H   0  0  0  0  0
    2.6704   -0.4310   -1.4021 H   0  0  0  0  0
    1.4080    0.7863   -1.4166 H   0  0  0  0  0
    2.7025    0.8407    0.7026 H   0  0  0  0  0
    2.7644    2.3748   -0.1628 H   0  0  0  0  0
    6.8249   -1.9371    0.6169 H   0  0  0  0  0
    8.3058   -1.2292   -0.0185 H   0  0  0  0  0
    5.9032   -2.1593   -1.6949 H   0  0  0  0  0
    7.4318   -3.0049   -1.5036 H   0  0  0  0  0
    7.0830   -0.2572   -2.8227 H   0  0  0  0  0
    7.3439   -1.7959   -3.6494 H   0  0  0  0  0
    8.6247   -1.1182   -2.6295 H   0  0  0  0  0
    8.0656    3.9418   -0.1265 H   0  0  0  0  0
    8.0125    6.1106   -1.0870 H   0  0  0  0  0
    7.9900    8.5630   -1.0721 H   0  0  0  0  0
    3.9989    8.5224    0.5603 H   0  0  0  0  0
    4.0172    6.0831    0.5483 H   0  0  0  0  0
    6.1527   11.6620    0.9864 H   0  0  0  0  0
    5.5426   10.1845    1.7326 H   0  0  0  0  0
    4.3492   10.7174   -1.3542 H   0  0  0  0  0
    1.4946   12.3099    0.5123 H   0  0  0  0  0
   -0.6250   12.8350   -0.5590 H   0  0  0  0  0
    0.8518   11.2734   -4.2985 H   0  0  0  0  0
    2.9942   10.7380   -3.2271 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  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 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  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 52  1  0  0  0
 20 21  2  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 62  1  0  0  0
 35 36  3  0  0  0
M  END

>  <Chemical Name>
MRS 1754

>  <PubChem CID>
6603931

>  <Formula>
C26H26N6O4

>  <Molecular Weight>
486.532000

>  <IUPAC Name>
N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)

>  <InChI Key>
AJBBEYXFRYFVNM-UHFFFAOYSA-N

