
 CHEMBL294485

 58 62  0  0  0  0  0  0  0  0999 V2000
    0.8135    2.5553   -0.7064 C   0  0  0  0  0
    2.3046    2.2741   -0.6481 C   0  0  0  0  0
    2.8321    2.3289    0.7839 C   0  0  0  0  0
    4.2351    2.0539    0.8206 O   0  0  0  0  0
    5.0717    3.1203    0.5127 C   0  0  0  0  0
    6.3205    2.8338    0.1183 C   0  0  0  0  0
    7.2335    3.9692   -0.1531 C   0  0  0  0  0
    8.4233    3.7579   -0.3985 O   0  0  0  0  0
    6.6723    5.2352   -0.0970 N   0  0  0  0  0
    7.4599    6.3352   -0.4140 C   0  0  0  0  0
    6.9859    7.5837   -0.3521 C   0  0  0  0  0
    5.6286    7.8136    0.0598 C   0  0  0  0  0
    4.8209    6.7926    0.3866 C   0  0  0  0  0
    5.3547    5.3863    0.3091 C   0  0  0  0  0
    4.5836    4.3936    0.6225 N   0  0  0  0  0
    3.4020    6.9723    0.8245 C   0  0  0  0  0
    6.8775    1.4428   -0.0295 C   0  0  0  0  0
    6.6966    0.8700   -1.4210 C   0  0  0  0  0
    7.3966    1.3985   -2.5117 C   0  0  0  0  0
    7.1953    0.8962   -3.7999 C   0  0  0  0  0
    6.3088   -0.1661   -4.0375 C   0  0  0  0  0
    5.6388   -0.7166   -2.9339 C   0  0  0  0  0
    5.8169   -0.1960   -1.6458 C   0  0  0  0  0
    6.1249   -0.6917   -5.4072 C   0  0  0  0  0
    7.2711   -1.1521   -6.0965 C   0  0  0  0  0
    7.1973   -1.6684   -7.3913 C   0  0  0  0  0
    5.9693   -1.7499   -8.0310 C   0  0  0  0  0
    4.8199   -1.3113   -7.3745 C   0  0  0  0  0
    4.8769   -0.7721   -6.0706 C   0  0  0  0  0
    3.6258   -0.3014   -5.4824 C   0  0  0  0  0
    2.4317   -0.8921   -5.6887 N   0  0  0  0  0
    1.6411   -0.0851   -4.9687 N   0  0  0  0  0
    2.2404    0.9449   -4.3672 N   0  0  0  0  0
    3.5186    0.8239   -4.6973 N   0  0  0  0  0
    0.4526    2.4792   -1.7366 H   0  0  0  0  0
    0.5924    3.5640   -0.3429 H   0  0  0  0  0
    0.2533    1.8401   -0.0961 H   0  0  0  0  0
    2.8375    2.9934   -1.2801 H   0  0  0  0  0
    2.5144    1.2853   -1.0737 H   0  0  0  0  0
    2.3493    1.5369    1.3685 H   0  0  0  0  0
    2.5794    3.2694    1.2886 H   0  0  0  0  0
    8.4848    6.1398   -0.7193 H   0  0  0  0  0
    7.6090    8.4350   -0.6049 H   0  0  0  0  0
    5.2825    8.8423    0.0995 H   0  0  0  0  0
    3.1133    8.0288    0.8407 H   0  0  0  0  0
    3.2582    6.5758    1.8350 H   0  0  0  0  0
    2.7190    6.4541    0.1433 H   0  0  0  0  0
    6.4112    0.7724    0.7047 H   0  0  0  0  0
    7.9439    1.4136    0.2276 H   0  0  0  0  0
    8.1027    2.2144   -2.3751 H   0  0  0  0  0
    7.7375    1.3518   -4.6261 H   0  0  0  0  0
    4.9561   -1.5529   -3.0690 H   0  0  0  0  0
    5.2563   -0.6290   -0.8202 H   0  0  0  0  0
    8.2457   -1.1149   -5.6101 H   0  0  0  0  0
    8.0997   -2.0084   -7.8928 H   0  0  0  0  0
    5.9017   -2.1514   -9.0386 H   0  0  0  0  0
    3.8647   -1.3786   -7.8941 H   0  0  0  0  0
    0.6406   -0.2410   -4.8868 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 44  1  0  0  0
 13 14  1  0  0  0
 13 16  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
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 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
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 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
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 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>
CHEMBL294485

>  <PubChem CID>
44298570

>  <Formula>
C26H24N6O2

>  <Molecular Weight>
452.518000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCOC1=C(C(=O)N2C=CC=C(C2=N1)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCOC1=C(C(=O)N2C=CC=C(C2=N1)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

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

>  <InChI Key>
HQCQGVLMNNBKLV-UHFFFAOYSA-N

