
 CHEMBL76421

 57 61  0  0  0  0  0  0  0  0999 V2000
    0.9202    1.0857    2.5566 C   0  0  0  0  0
    1.9042    1.4585    1.4576 C   0  0  0  0  0
    3.3184    0.9842    1.8004 C   0  0  0  0  0
    4.3392    1.3873    0.7512 C   0  0  0  0  0
    4.8799    0.5211   -0.1360 C   0  0  0  0  0
    5.9196    1.0884   -1.0219 C   0  0  0  0  0
    6.6669    0.4532   -1.8772 N   0  0  0  0  0
    7.4313    1.4385   -2.4526 N   0  0  0  0  0
    7.1374    2.6859   -1.8870 C   0  0  0  0  0
    7.6601    3.7554   -2.1584 O   0  0  0  0  0
    6.1439    2.4190   -0.9559 N   0  0  0  0  0
    5.5006    3.2140   -0.0447 C   0  0  0  0  0
    4.6497    2.7354    0.8086 N   0  0  0  0  0
    5.8219    4.6821   -0.0391 C   0  0  0  0  0
    8.4320    1.1557   -3.4440 C   0  0  0  0  0
    4.5602   -0.9413   -0.3281 C   0  0  0  0  0
    3.5015   -1.1693   -1.3894 C   0  0  0  0  0
    3.8083   -1.0128   -2.7470 C   0  0  0  0  0
    2.8116   -1.0983   -3.7206 C   0  0  0  0  0
    1.4808   -1.3651   -3.3706 C   0  0  0  0  0
    1.1886   -1.5916   -2.0171 C   0  0  0  0  0
    2.1835   -1.4845   -1.0369 C   0  0  0  0  0
    0.4343   -1.3922   -4.4102 C   0  0  0  0  0
    0.5340   -2.3700   -5.4252 C   0  0  0  0  0
   -0.4038   -2.4577   -6.4551 C   0  0  0  0  0
   -1.4732   -1.5739   -6.4909 C   0  0  0  0  0
   -1.5999   -0.6022   -5.4985 C   0  0  0  0  0
   -0.6545   -0.4876   -4.4570 C   0  0  0  0  0
   -0.8403    0.5912   -3.4877 C   0  0  0  0  0
   -2.0455    1.0657   -3.1133 N   0  0  0  0  0
   -1.6675    2.0257   -2.2580 N   0  0  0  0  0
   -0.3526    2.1842   -2.0931 N   0  0  0  0  0
    0.1929    1.2756   -2.8886 N   0  0  0  0  0
   -0.0931    1.3929    2.2801 H   0  0  0  0  0
    1.1804    1.5819    3.4974 H   0  0  0  0  0
    0.9132    0.0047    2.7296 H   0  0  0  0  0
    1.8866    2.5459    1.3192 H   0  0  0  0  0
    1.5752    1.0107    0.5135 H   0  0  0  0  0
    3.3100   -0.0974    1.9638 H   0  0  0  0  0
    3.6247    1.4168    2.7629 H   0  0  0  0  0
    5.1899    5.2074    0.6826 H   0  0  0  0  0
    5.6437    5.1067   -1.0313 H   0  0  0  0  0
    6.8697    4.8301    0.2360 H   0  0  0  0  0
    8.8189    2.0851   -3.8689 H   0  0  0  0  0
    7.9889    0.5446   -4.2349 H   0  0  0  0  0
    9.2488    0.6064   -2.9684 H   0  0  0  0  0
    4.2413   -1.4035    0.6125 H   0  0  0  0  0
    5.4630   -1.5028   -0.6009 H   0  0  0  0  0
    4.8234   -0.7931   -3.0670 H   0  0  0  0  0
    3.0799   -0.9232   -4.7606 H   0  0  0  0  0
    0.1702   -1.8205   -1.7101 H   0  0  0  0  0
    1.9088   -1.6238    0.0061 H   0  0  0  0  0
    1.3604   -3.0799   -5.4125 H   0  0  0  0  0
   -0.2956   -3.2166   -7.2257 H   0  0  0  0  0
   -2.2070   -1.6339   -7.2904 H   0  0  0  0  0
   -2.4415    0.0877   -5.5484 H   0  0  0  0  0
   -2.3395    2.6060   -1.7643 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 13  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 32 33  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL76421

>  <PubChem CID>
10410991

>  <Formula>
C24H24N8O

>  <Molecular Weight>
440.511000

>  <IUPAC Name>
2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=C(C2=NN(C(=O)N2C(=N1)C)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCC1=C(C2=NN(C(=O)N2C(=N1)C)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C24H24N8O/c1-4-7-21-20(23-28-31(3)24(33)32(23)15(2)25-21)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)22-26-29-30-27-22/h5-6,8-13H,4,7,14H2,1-3H3,(H,26,27,29,30)

>  <InChI Key>
CJCGCOGXWYIGGD-UHFFFAOYSA-N

