
 CHEMBL296719

 78 84  0  0  0  0  0  0  0  0999 V2000
    3.9477   -0.3726   -3.8089 C   0  0  0  0  0
    4.3245   -0.1779   -2.3487 C   0  0  0  0  0
    4.6712    1.2791   -2.0570 C   0  0  0  0  0
    5.0707    1.4865   -0.5942 C   0  0  0  0  0
    5.4121    2.9501   -0.3671 C   0  0  0  0  0
    6.6563    3.2702   -0.5410 N   0  0  0  0  0
    7.0368    4.6060   -0.4160 C   0  0  0  0  0
    6.1171    5.6176   -0.1866 C   0  0  0  0  0
    6.5230    6.9549   -0.0727 C   0  0  0  0  0
    7.8792    7.3009   -0.1864 C   0  0  0  0  0
    8.8009    6.2750   -0.4486 C   0  0  0  0  0
    8.3827    4.9435   -0.5522 C   0  0  0  0  0
    8.2862    8.7574   -0.0590 C   0  0  0  0  0
    9.6127    9.0264    0.6228 C   0  0  0  0  0
   10.4524    9.2514   -0.5876 C   0  0  0  0  0
    9.7862    9.4651   -1.6778 N   0  0  0  0  0
    8.4093    9.3421   -1.3651 O   0  0  0  0  0
   11.9306    9.2864   -0.5274 C   0  0  0  0  0
   12.6375    8.6968    0.5242 C   0  0  0  0  0
   14.0353    8.7392    0.5378 C   0  0  0  0  0
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   14.0268    9.9713   -1.5369 C   0  0  0  0  0
   12.6310    9.9206   -1.5595 C   0  0  0  0  0
   16.2381    9.4414   -0.4548 C   0  0  0  0  0
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    3.8571    6.1200    0.0410 O   0  0  0  0  0
    4.4151    3.8655   -0.0834 N   0  0  0  0  0
    3.0256    3.4930    0.2125 C   0  0  0  0  0
    2.7828    3.3057    1.6997 C   0  0  0  0  0
    2.7673    4.4123    2.5572 C   0  0  0  0  0
    2.6371    4.2497    3.9380 C   0  0  0  0  0
    2.4913    2.9780    4.5144 C   0  0  0  0  0
    2.4311    1.8784    3.6446 C   0  0  0  0  0
    2.5881    2.0368    2.2594 C   0  0  0  0  0
    2.3995    2.8384    5.9860 C   0  0  0  0  0
    1.4268    3.6125    6.6634 C   0  0  0  0  0
    1.2893    3.5819    8.0524 C   0  0  0  0  0
    2.1137    2.7621    8.8077 C   0  0  0  0  0
    3.0691    1.9729    8.1700 C   0  0  0  0  0
    3.2336    2.0001    6.7669 C   0  0  0  0  0
    4.2898    1.1609    6.2058 C   0  0  0  0  0
    4.6278   -0.0464    6.7026 N   0  0  0  0  0
    5.6228   -0.3766    5.8688 N   0  0  0  0  0
    5.9228    0.5193    4.9258 N   0  0  0  0  0
    5.0822    1.5219    5.1407 N   0  0  0  0  0
    3.6982   -1.4206   -4.0010 H   0  0  0  0  0
    4.7760   -0.0942   -4.4688 H   0  0  0  0  0
    3.0782    0.2379   -4.0750 H   0  0  0  0  0
    5.1791   -0.8206   -2.1090 H   0  0  0  0  0
    3.4889   -0.4954   -1.7147 H   0  0  0  0  0
    3.8192    1.9205   -2.3115 H   0  0  0  0  0
    5.4972    1.5970   -2.7074 H   0  0  0  0  0
    5.9588    0.8835   -0.3656 H   0  0  0  0  0
    4.2862    1.1477    0.0819 H   0  0  0  0  0
    5.7730    7.7253    0.1031 H   0  0  0  0  0
    9.8562    6.4933   -0.5925 H   0  0  0  0  0
    9.1107    4.1615   -0.7537 H   0  0  0  0  0
    7.4991    9.2988    0.4799 H   0  0  0  0  0
    9.9467    8.2214    1.2778 H   0  0  0  0  0
    9.5821    9.9670    1.1837 H   0  0  0  0  0
   12.1324    8.1836    1.3357 H   0  0  0  0  0
   14.5737    8.2716    1.3600 H   0  0  0  0  0
   14.5510   10.4822   -2.3420 H   0  0  0  0  0
   12.0945   10.3876   -2.3835 H   0  0  0  0  0
   16.6541    9.5637   -1.4603 H   0  0  0  0  0
   16.6596    8.5202   -0.0387 H   0  0  0  0  0
   16.5541   10.2882    0.1621 H   0  0  0  0  0
    2.7479    2.5849   -0.3286 H   0  0  0  0  0
    2.3438    4.2700   -0.1567 H   0  0  0  0  0
    2.8747    5.4212    2.1643 H   0  0  0  0  0
    2.6724    5.1372    4.5670 H   0  0  0  0  0
    2.2907    0.8749    4.0413 H   0  0  0  0  0
    2.5688    1.1490    1.6322 H   0  0  0  0  0
    0.7575    4.2587    6.0960 H   0  0  0  0  0
    0.5392    4.2006    8.5384 H   0  0  0  0  0
    2.0183    2.7347    9.8899 H   0  0  0  0  0
    3.7096    1.3369    8.7803 H   0  0  0  0  0
    6.1254   -1.2564    5.9478 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
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  2 50  1  0  0  0
  3  4  1  0  0  0
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  3 52  1  0  0  0
  4  5  1  0  0  0
  4 53  1  0  0  0
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  5 27  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 55  1  0  0  0
 10 11  1  0  0  0
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 38 39  1  0  0  0
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 44 45  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL296719

>  <PubChem CID>
18942289

>  <Formula>
C36H33N7O2

>  <Molecular Weight>
595.707000

>  <IUPAC Name>
2-butyl-6-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C3CC(=NO3)C4=CC=C(C=C4)C)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)C3CC(=NO3)C4=CC=C(C=C4)C)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <InChI Std. ID>
InChI=1S/C36H33N7O2/c1-3-4-9-34-37-31-19-18-27(33-21-32(40-45-33)26-14-10-23(2)11-15-26)20-30(31)36(44)43(34)22-24-12-16-25(17-13-24)28-7-5-6-8-29(28)35-38-41-42-39-35/h5-8,10-20,33H,3-4,9,21-22H2,1-2H3,(H,38,39,41,42)

>  <InChI Key>
BLPQBVBBFOCDQQ-UHFFFAOYSA-N

