
 UNII-29S2U9DRGS

 66 70  0  0  0  0  0  0  0  0999 V2000
    9.4100    0.6682   -2.5668 C   0  0  0  0  0
    8.1098    0.7635   -1.7853 C   0  0  0  0  0
    8.3595    1.1696   -0.3328 C   0  0  0  0  0
    7.1151    1.2585    0.4236 N   0  0  0  0  0
    6.4384    2.4487    0.5348 C   0  0  0  0  0
    5.2819    2.5431    1.2369 C   0  0  0  0  0
    4.6671    1.4544    1.8956 C   0  0  0  0  0
    3.6316    1.5763    2.5431 O   0  0  0  0  0
    5.3752    0.2578    1.7404 N   0  0  0  0  0
    6.5929    0.1150    1.0389 C   0  0  0  0  0
    7.1753   -0.9707    0.9781 O   0  0  0  0  0
    4.8605   -0.9145    2.4398 C   0  0  0  0  0
    5.3918   -0.9790    3.8746 C   0  0  0  0  0
    4.8705   -2.2010    4.6113 C   0  0  0  0  0
    4.9221    3.8557    1.1677 N   0  0  0  0  0
    5.9046    4.5186    0.4567 C   0  0  0  0  0
    6.8119    3.6521    0.0230 N   0  0  0  0  0
    5.9254    5.9671    0.2387 C   0  0  0  0  0
    5.2543    6.8571    1.0916 C   0  0  0  0  0
    5.3285    8.2367    0.8799 C   0  0  0  0  0
    6.0547    8.7342   -0.1979 C   0  0  0  0  0
    6.7481    7.8708   -1.0409 C   0  0  0  0  0
    6.6782    6.4923   -0.8231 C   0  0  0  0  0
    6.1427   10.0897   -0.3533 O   0  0  0  0  0
    5.3587   10.5526   -1.4709 C   0  0  0  0  0
    3.9465   10.8612   -1.1049 C   0  0  0  0  0
    2.9794    9.9325   -1.1168 N   0  0  0  0  0
    1.8560   10.6370   -0.6835 O   0  0  0  0  0
    2.2572   11.9271   -0.4712 C   0  0  0  0  0
    3.5321   12.1192   -0.7349 N   0  0  0  0  0
    1.2413   12.8719   -0.0274 C   0  0  0  0  0
   -0.0119   12.4464    0.4377 C   0  0  0  0  0
   -0.9838   13.3668    0.8421 C   0  0  0  0  0
   -0.6977   14.7310    0.8043 C   0  0  0  0  0
    0.5488   15.1702    0.3541 C   0  0  0  0  0
    1.5111   14.2470   -0.0588 C   0  0  0  0  0
   -2.1549   12.8090    1.2754 O   0  0  0  0  0
   -3.2894   13.6669    1.3047 C   0  0  0  0  0
    9.2100    0.3705   -3.6008 H   0  0  0  0  0
   10.0808   -0.0745   -2.1232 H   0  0  0  0  0
    9.9280    1.6324   -2.5847 H   0  0  0  0  0
    7.5945   -0.2035   -1.8217 H   0  0  0  0  0
    7.4485    1.4918   -2.2694 H   0  0  0  0  0
    8.8828    2.1321   -0.2850 H   0  0  0  0  0
    9.0142    0.4330    0.1486 H   0  0  0  0  0
    5.1404   -1.8239    1.8959 H   0  0  0  0  0
    3.7644   -0.8762    2.4515 H   0  0  0  0  0
    5.0995   -0.0759    4.4232 H   0  0  0  0  0
    6.4882   -1.0006    3.8679 H   0  0  0  0  0
    3.7770   -2.1947    4.6575 H   0  0  0  0  0
    5.2536   -2.2162    5.6367 H   0  0  0  0  0
    5.1899   -3.1231    4.1158 H   0  0  0  0  0
    4.0988    4.2684    1.5844 H   0  0  0  0  0
    4.6904    6.5022    1.9495 H   0  0  0  0  0
    4.8201    8.9201    1.5549 H   0  0  0  0  0
    7.3552    8.2581   -1.8532 H   0  0  0  0  0
    7.2275    5.8207   -1.4815 H   0  0  0  0  0
    5.3992    9.8575   -2.3193 H   0  0  0  0  0
    5.8377   11.4768   -1.8151 H   0  0  0  0  0
   -0.2518   11.3858    0.4890 H   0  0  0  0  0
   -1.4162   15.4748    1.1321 H   0  0  0  0  0
    0.7732   16.2340    0.3278 H   0  0  0  0  0
    2.4777   14.6068   -0.4087 H   0  0  0  0  0
   -4.1626   13.0557    1.5529 H   0  0  0  0  0
   -3.4658   14.1198    0.3231 H   0  0  0  0  0
   -3.1893   14.4317    2.0811 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  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 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  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 54  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 30  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 35 36  2  0  0  0
 35 62  1  0  0  0
 36 63  1  0  0  0
 37 38  1  0  0  0
 38 64  1  0  0  0
 38 65  1  0  0  0
 38 66  1  0  0  0
M  END

>  <Chemical Name>
UNII-29S2U9DRGS

>  <PubChem CID>
10196114

>  <Formula>
C27H28N6O5

>  <Molecular Weight>
516.558000

>  <IUPAC Name>
8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione

>  <XlogP>
5.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC4=NOC(=N4)C5=CC(=CC=C5)OC

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC4=NOC(=N4)C5=CC(=CC=C5)OC

>  <InChI Std. ID>
InChI=1S/C27H28N6O5/c1-4-13-32-24-22(26(34)33(14-5-2)27(32)35)29-23(30-24)17-9-11-19(12-10-17)37-16-21-28-25(38-31-21)18-7-6-8-20(15-18)36-3/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,29,30)

>  <InChI Key>
AHJHSANRNGKAFS-UHFFFAOYSA-N

