
 CHEMBL64670

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.8444    0.5719    4.0954 C   0  0  0  0  0
    3.8052    0.9923    2.9960 C   0  0  0  0  0
    3.0870    1.2285    1.6606 C   0  0  0  0  0
    4.0836    1.6719    0.5996 C   0  0  0  0  0
    4.3603    2.9793    0.4251 C   0  0  0  0  0
    5.3882    3.3730   -0.5747 C   0  0  0  0  0
    5.5219    4.5555   -0.8841 O   0  0  0  0  0
    6.1767    2.3627   -1.0715 N   0  0  0  0  0
    5.8680    1.0202   -0.9514 C   0  0  0  0  0
    6.5286    0.1572   -1.5370 O   0  0  0  0  0
    4.7614    0.7031   -0.1537 N   0  0  0  0  0
    4.2999   -0.6964   -0.2402 C   0  0  0  0  0
    3.2916   -0.8942   -1.3616 C   0  0  0  0  0
    3.7113   -0.8613   -2.6989 C   0  0  0  0  0
    2.7895   -0.9262   -3.7459 C   0  0  0  0  0
    1.4160   -1.0455   -3.4940 C   0  0  0  0  0
    1.0029   -1.1511   -2.1572 C   0  0  0  0  0
    1.9260   -1.0675   -1.1044 C   0  0  0  0  0
    0.4562   -1.0497   -4.6165 C   0  0  0  0  0
    0.5713   -2.0742   -5.5836 C   0  0  0  0  0
   -0.2781   -2.1422   -6.6893 C   0  0  0  0  0
   -1.2743   -1.1903   -6.8527 C   0  0  0  0  0
   -1.4174   -0.1725   -5.9103 C   0  0  0  0  0
   -0.5600   -0.0786   -4.7926 C   0  0  0  0  0
   -0.7589    1.0477   -3.8820 C   0  0  0  0  0
   -1.9612    1.6013   -3.6254 N   0  0  0  0  0
   -1.5995    2.5721   -2.7760 N   0  0  0  0  0
   -0.2963    2.6607   -2.5017 N   0  0  0  0  0
    0.2593    1.6952   -3.2195 N   0  0  0  0  0
    7.2494    2.7321   -1.9743 C   0  0  0  0  0
    3.7578    4.1491    1.1538 C   0  0  0  0  0
    3.3870    0.4321    5.0359 H   0  0  0  0  0
    2.3500   -0.3715    3.8448 H   0  0  0  0  0
    2.0760    1.3343    4.2584 H   0  0  0  0  0
    4.5745    0.2192    2.8803 H   0  0  0  0  0
    4.3205    1.9077    3.3129 H   0  0  0  0  0
    2.2965    1.9755    1.7933 H   0  0  0  0  0
    2.5329    0.3360    1.3676 H   0  0  0  0  0
    3.9042   -1.0419    0.7197 H   0  0  0  0  0
    5.1525   -1.3615   -0.4298 H   0  0  0  0  0
    4.7651   -0.7581   -2.9470 H   0  0  0  0  0
    3.1557   -0.8522   -4.7680 H   0  0  0  0  0
   -0.0532   -1.2668   -1.9216 H   0  0  0  0  0
    1.5549   -1.1204   -0.0848 H   0  0  0  0  0
    1.3411   -2.8375   -5.4736 H   0  0  0  0  0
   -0.1573   -2.9380   -7.4197 H   0  0  0  0  0
   -1.9379   -1.2333   -7.7126 H   0  0  0  0  0
   -2.2005    0.5697   -6.0599 H   0  0  0  0  0
   -2.2750    3.2084   -2.3626 H   0  0  0  0  0
    8.0440    1.9802   -1.9712 H   0  0  0  0  0
    7.6800    3.6981   -1.6940 H   0  0  0  0  0
    6.8370    2.8078   -2.9857 H   0  0  0  0  0
    3.0685    3.8702    1.9523 H   0  0  0  0  0
    3.2058    4.7879    0.4559 H   0  0  0  0  0
    4.5461    4.7491    1.6223 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL64670

>  <PubChem CID>
44305289

>  <Formula>
C23H24N6O2

>  <Molecular Weight>
416.485000

>  <IUPAC Name>
3,5-dimethyl-6-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=C(C(=O)N(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C)C

>  <Isomeric SMILES>
CCCC1=C(C(=O)N(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C)C

>  <InChI Std. ID>
InChI=1S/C23H24N6O2/c1-4-7-20-15(2)22(30)28(3)23(31)29(20)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)21-24-26-27-25-21/h5-6,8-13H,4,7,14H2,1-3H3,(H,24,25,26,27)

>  <InChI Key>
GKAOVUZSXLQJGS-UHFFFAOYSA-N

