
 CHEMBL298836

 58 62  0  0  0  0  0  0  0  0999 V2000
    0.7942    2.7431   -0.6167 C   0  0  0  0  0
    2.2690    2.3915   -0.5335 C   0  0  0  0  0
    2.7798    2.4404    0.9049 C   0  0  0  0  0
    4.1779    2.1410    0.9606 O   0  0  0  0  0
    5.0292    3.1899    0.6333 C   0  0  0  0  0
    6.2568    2.8795    0.1891 C   0  0  0  0  0
    7.1801    3.9997   -0.1167 C   0  0  0  0  0
    8.3646    3.7722   -0.3743 O   0  0  0  0  0
    6.6319    5.2703   -0.0813 N   0  0  0  0  0
    7.3998    6.3582   -0.4779 C   0  0  0  0  0
    6.9330    7.6114   -0.4225 C   0  0  0  0  0
    5.6038    7.8691    0.0848 C   0  0  0  0  0
    4.8397    6.8415    0.4864 C   0  0  0  0  0
    5.3463    5.4418    0.3966 C   0  0  0  0  0
    4.5717    4.4737    0.7686 N   0  0  0  0  0
    5.1521    9.2960    0.1441 C   0  0  0  0  0
    6.7811    1.4792    0.0079 C   0  0  0  0  0
    6.5803    0.9385   -1.3947 C   0  0  0  0  0
    7.2589    1.4963   -2.4841 C   0  0  0  0  0
    7.0333    1.0302   -3.7814 C   0  0  0  0  0
    6.1483   -0.0302   -4.0335 C   0  0  0  0  0
    5.5093   -0.6185   -2.9311 C   0  0  0  0  0
    5.7069   -0.1298   -1.6323 C   0  0  0  0  0
    5.9374   -0.5080   -5.4183 C   0  0  0  0  0
    7.0792   -0.8848   -6.1653 C   0  0  0  0  0
    6.9877   -1.3349   -7.4835 C   0  0  0  0  0
    5.7457   -1.4344   -8.0914 C   0  0  0  0  0
    4.6003   -1.0827   -7.3785 C   0  0  0  0  0
    4.6732   -0.6111   -6.0486 C   0  0  0  0  0
    3.4178   -0.2331   -5.4036 C   0  0  0  0  0
    2.2438   -0.8564   -5.6295 N   0  0  0  0  0
    1.4376   -0.1393   -4.8360 N   0  0  0  0  0
    2.0086    0.8662   -4.1690 N   0  0  0  0  0
    3.2824    0.8255   -4.5349 N   0  0  0  0  0
    0.4422    2.6625   -1.6498 H   0  0  0  0  0
    0.6189    3.7696   -0.2782 H   0  0  0  0  0
    0.1921    2.0700    0.0019 H   0  0  0  0  0
    2.8430    3.0749   -1.1692 H   0  0  0  0  0
    2.4369    1.3877   -0.9422 H   0  0  0  0  0
    2.2749    1.6597    1.4859 H   0  0  0  0  0
    2.5393    3.3868    1.4040 H   0  0  0  0  0
    8.4011    6.1474   -0.8460 H   0  0  0  0  0
    7.5498    8.4440   -0.7468 H   0  0  0  0  0
    3.8379    6.9689    0.8783 H   0  0  0  0  0
    5.8649    9.9044    0.7116 H   0  0  0  0  0
    4.1758    9.3938    0.6305 H   0  0  0  0  0
    5.0666    9.7130   -0.8650 H   0  0  0  0  0
    6.3039    0.8035    0.7303 H   0  0  0  0  0
    7.8484    1.4228    0.2573 H   0  0  0  0  0
    7.9672    2.3089   -2.3420 H   0  0  0  0  0
    7.5567    1.5145   -4.6036 H   0  0  0  0  0
    4.8316   -1.4574   -3.0739 H   0  0  0  0  0
    5.1648   -0.5899   -0.8088 H   0  0  0  0  0
    8.0668   -0.8311   -5.7075 H   0  0  0  0  0
    7.8879   -1.6080   -8.0282 H   0  0  0  0  0
    5.6636   -1.7831   -9.1175 H   0  0  0  0  0
    3.6337   -1.1645   -7.8742 H   0  0  0  0  0
    0.4462   -0.3423   -4.7474 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 33 34  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL298836

>  <PubChem CID>
44298869

>  <Formula>
C26H24N6O2

>  <Molecular Weight>
452.518000

>  <IUPAC Name>
8-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[1,2-a]pyrimidin-4-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCOC1=C(C(=O)N2C=CC(=CC2=N1)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCOC1=C(C(=O)N2C=CC(=CC2=N1)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C26H24N6O2/c1-3-14-34-25-22(26(33)32-13-12-17(2)15-23(32)27-25)16-18-8-10-19(11-9-18)20-6-4-5-7-21(20)24-28-30-31-29-24/h4-13,15H,3,14,16H2,1-2H3,(H,28,29,30,31)

>  <InChI Key>
CVJJMUKWKGZPQT-UHFFFAOYSA-N

