
 CHEMBL80773

 57 61  0  0  0  0  0  0  0  0999 V2000
    0.9347    1.2912    2.3477 C   0  0  0  0  0
    2.0117    1.6028    1.3191 C   0  0  0  0  0
    3.3539    0.9855    1.7215 C   0  0  0  0  0
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    6.0917    0.9400   -0.9440 C   0  0  0  0  0
    6.9021    0.3764   -1.8167 N   0  0  0  0  0
    7.6901    1.4235   -2.2372 C   0  0  0  0  0
    7.4390    2.5964   -1.6378 N   0  0  0  0  0
    6.4236    2.2586   -0.8146 N   0  0  0  0  0
    5.8118    3.0972    0.0975 C   0  0  0  0  0
    4.8760    2.6559    0.8853 N   0  0  0  0  0
    6.3139    4.5040    0.1194 C   0  0  0  0  0
    8.7963    1.2250   -3.2218 C   0  0  0  0  0
   10.0502    0.9470   -2.5906 O   0  0  0  0  0
    4.5191   -0.9883   -0.3369 C   0  0  0  0  0
    3.4981   -1.1155   -1.4497 C   0  0  0  0  0
    3.8871   -0.9743   -2.7881 C   0  0  0  0  0
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    1.5757   -1.1533   -3.5332 C   0  0  0  0  0
    1.1966   -1.3559   -2.1971 C   0  0  0  0  0
    2.1440   -1.3288   -1.1664 C   0  0  0  0  0
    0.5820   -1.1072   -4.6226 C   0  0  0  0  0
    0.6477   -2.0999   -5.6251 C   0  0  0  0  0
   -0.2542   -2.1274   -6.6901 C   0  0  0  0  0
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   -0.5703    0.9736   -3.7650 C   0  0  0  0  0
   -1.7520    1.5137   -3.4064 N   0  0  0  0  0
   -1.3315    2.4584   -2.5538 N   0  0  0  0  0
   -0.0111    2.5509   -2.3801 N   0  0  0  0  0
    0.4928    1.6077   -3.1629 N   0  0  0  0  0
   -0.0237    1.7176    2.0358 H   0  0  0  0  0
    1.1929    1.7153    3.3237 H   0  0  0  0  0
    0.8043    0.2109    2.4669 H   0  0  0  0  0
    2.1037    2.6909    1.2214 H   0  0  0  0  0
    1.6979    1.2197    0.3420 H   0  0  0  0  0
    3.2328   -0.0924    1.8525 H   0  0  0  0  0
    3.6421    1.3596    2.7138 H   0  0  0  0  0
    5.7446    5.0915    0.8453 H   0  0  0  0  0
    6.1965    4.9635   -0.8666 H   0  0  0  0  0
    7.3693    4.5229    0.4066 H   0  0  0  0  0
    8.9208    2.1136   -3.8482 H   0  0  0  0  0
    8.5621    0.3823   -3.8810 H   0  0  0  0  0
    9.8490    0.3585   -1.8420 H   0  0  0  0  0
    4.1206   -1.4132    0.5893 H   0  0  0  0  0
    5.3740   -1.6365   -0.5745 H   0  0  0  0  0
    4.9331   -0.8250   -3.0463 H   0  0  0  0  0
    3.2725   -0.8287   -4.8371 H   0  0  0  0  0
    0.1489   -1.5072   -1.9449 H   0  0  0  0  0
    1.8064   -1.4517   -0.1402 H   0  0  0  0  0
    1.4153   -2.8712   -5.5728 H   0  0  0  0  0
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   -1.9578   -1.1804   -7.6012 H   0  0  0  0  0
   -2.1269    0.5748   -5.8835 H   0  0  0  0  0
   -1.9765    3.0748   -2.0678 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 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
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 32 33  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL80773

>  <PubChem CID>
10388529

>  <Formula>
C24H24N8O

>  <Molecular Weight>
440.511000

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

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=C(C2=NC(=NN2C(=N1)C)CO)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCC1=C(C2=NC(=NN2C(=N1)C)CO)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C24H24N8O/c1-3-6-21-20(24-26-22(14-33)29-32(24)15(2)25-21)13-16-9-11-17(12-10-16)18-7-4-5-8-19(18)23-27-30-31-28-23/h4-5,7-12,33H,3,6,13-14H2,1-2H3,(H,27,28,30,31)

>  <InChI Key>
FDZSLDFTMQSCSF-UHFFFAOYSA-N

