
 CHEMBL295279

 75 81  0  0  0  0  0  0  0  0999 V2000
    4.0724   -0.8655   -2.8199 C   0  0  0  0  0
    4.2427   -0.4342   -1.3711 C   0  0  0  0  0
    4.5655    1.0544   -1.2731 C   0  0  0  0  0
    4.7970    1.4949    0.1743 C   0  0  0  0  0
    5.1757    2.9671    0.1907 C   0  0  0  0  0
    6.4413    3.2204    0.0654 N   0  0  0  0  0
    6.8647    4.5467   -0.0060 C   0  0  0  0  0
    5.9740    5.6085    0.0002 C   0  0  0  0  0
    6.4253    6.9351   -0.0877 C   0  0  0  0  0
    7.7967    7.2153   -0.1977 C   0  0  0  0  0
    8.6877    6.1317   -0.2420 C   0  0  0  0  0
    8.2256    4.8156   -0.1301 C   0  0  0  0  0
    8.2490    8.6503   -0.3571 C   0  0  0  0  0
    9.5740    9.0274    0.2739 C   0  0  0  0  0
   10.1051    9.9004   -0.8074 C   0  0  0  0  0
    9.4452    9.8577   -1.9205 N   0  0  0  0  0
    8.3960    8.9251   -1.7576 O   0  0  0  0  0
   11.3042   10.6829   -0.6200 C   0  0  0  0  0
   12.2757   10.5514    0.3553 C   0  0  0  0  0
   13.3646   11.4707    0.1936 C   0  0  0  0  0
   13.1422   12.3042   -0.8842 C   0  0  0  0  0
   11.6849   11.9537   -1.7005 S   0  0  0  0  0
   14.5722   11.5203    1.0668 C   0  0  0  0  0
    4.5407    5.2890    0.0827 C   0  0  0  0  0
    3.7264    6.2061   -0.0008 O   0  0  0  0  0
    4.2005    3.9433    0.2423 N   0  0  0  0  0
    2.7772    3.6613    0.4725 C   0  0  0  0  0
    2.4178    3.6699    1.9478 C   0  0  0  0  0
    2.4721    4.8617    2.6820 C   0  0  0  0  0
    2.2206    4.8717    4.0550 C   0  0  0  0  0
    1.8839    3.6955    4.7398 C   0  0  0  0  0
    1.7622    2.5154    3.9909 C   0  0  0  0  0
    2.0342    2.4997    2.6154 C   0  0  0  0  0
    1.6677    3.7299    6.2007 C   0  0  0  0  0
    0.6561    4.5844    6.6976 C   0  0  0  0  0
    0.4022    4.7103    8.0641 C   0  0  0  0  0
    1.1478    3.9747    8.9735 C   0  0  0  0  0
    2.1429    3.1132    8.5126 C   0  0  0  0  0
    2.4237    2.9804    7.1351 C   0  0  0  0  0
    3.5108    2.0802    6.7535 C   0  0  0  0  0
    3.8343    0.9642    7.4377 N   0  0  0  0  0
    4.8677    0.5271    6.7058 N   0  0  0  0  0
    5.2044    1.2776    5.6546 N   0  0  0  0  0
    4.3489    2.2894    5.6821 N   0  0  0  0  0
    3.8335   -1.9320   -2.8739 H   0  0  0  0  0
    4.9916   -0.6947   -3.3899 H   0  0  0  0  0
    3.2621   -0.3098   -3.3027 H   0  0  0  0  0
    5.0470   -1.0223   -0.9143 H   0  0  0  0  0
    3.3228   -0.6527   -0.8170 H   0  0  0  0  0
    3.7523    1.6395   -1.7195 H   0  0  0  0  0
    5.4620    1.2728   -1.8679 H   0  0  0  0  0
    5.6260    0.9209    0.6072 H   0  0  0  0  0
    3.9239    1.2910    0.7935 H   0  0  0  0  0
    5.6964    7.7442   -0.0930 H   0  0  0  0  0
    9.7536    6.2836   -0.3929 H   0  0  0  0  0
    8.9310    3.9888   -0.1647 H   0  0  0  0  0
    7.4707    9.3245    0.0249 H   0  0  0  0  0
   10.2680    8.2024    0.4455 H   0  0  0  0  0
    9.4387    9.5742    1.2118 H   0  0  0  0  0
   12.2387    9.8022    1.1376 H   0  0  0  0  0
   13.7775   13.1014   -1.2468 H   0  0  0  0  0
   14.7341   10.5602    1.5677 H   0  0  0  0  0
   14.4556   12.2942    1.8316 H   0  0  0  0  0
   15.4681   11.7447    0.4782 H   0  0  0  0  0
    2.5053    2.7019    0.0230 H   0  0  0  0  0
    2.1563    4.4078   -0.0387 H   0  0  0  0  0
    2.7269    5.8022    2.1991 H   0  0  0  0  0
    2.3115    5.8132    4.5935 H   0  0  0  0  0
    1.4802    1.5854    4.4807 H   0  0  0  0  0
    1.9544    1.5557    2.0817 H   0  0  0  0  0
    0.0517    5.1677    6.0033 H   0  0  0  0  0
   -0.3762    5.3842    8.4128 H   0  0  0  0  0
    0.9609    4.0697   10.0399 H   0  0  0  0  0
    2.7206    2.5478    9.2430 H   0  0  0  0  0
    5.3712   -0.3251    6.9352 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  4 53  1  0  0  0
  5 26  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 24  1  0  0  0
  9 10  2  0  0  0
  9 54  1  0  0  0
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 13 17  1  0  0  0
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 14 15  1  0  0  0
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 15 18  1  0  0  0
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 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 23  1  0  0  0
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 24 25  2  0  0  0
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 27 28  1  0  0  0
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 28 33  1  0  0  0
 29 30  1  0  0  0
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 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
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 34 35  2  0  0  0
 34 39  1  0  0  0
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 35 71  1  0  0  0
 36 37  2  0  0  0
 36 72  1  0  0  0
 37 38  1  0  0  0
 37 73  1  0  0  0
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 39 40  1  0  0  0
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 43 44  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL295279

>  <PubChem CID>
44292040

>  <Formula>
C34H31N7O2S

>  <Molecular Weight>
601.729000

>  <IUPAC Name>
2-butyl-6-[3-(4-methylthiophen-2-yl)-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>
8

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C3CC(=NO3)C4=CC(=CS4)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(=CS4)C)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <InChI Std. ID>
InChI=1S/C34H31N7O2S/c1-3-4-9-32-35-28-15-14-24(30-18-29(38-43-30)31-16-21(2)20-44-31)17-27(28)34(42)41(32)19-22-10-12-23(13-11-22)25-7-5-6-8-26(25)33-36-39-40-37-33/h5-8,10-17,20,30H,3-4,9,18-19H2,1-2H3,(H,36,37,39,40)

>  <InChI Key>
GNQYKXVQRXYFJK-UHFFFAOYSA-N

