
 CHEMBL295532

 77 83  0  0  0  0  0  0  0  0999 V2000
    3.8156    0.4286   -4.4421 C   0  0  0  0  0
    4.4810    0.9797   -3.1894 C   0  0  0  0  0
    3.5566    0.8571   -1.9785 C   0  0  0  0  0
    4.2194    1.2515   -0.6617 C   0  0  0  0  0
    4.6308    2.7194   -0.5703 C   0  0  0  0  0
    5.8346    2.9881   -0.9728 N   0  0  0  0  0
    6.3080    4.2976   -0.8879 C   0  0  0  0  0
    5.5670    5.3151   -0.3064 C   0  0  0  0  0
    6.0896    6.6097   -0.1681 C   0  0  0  0  0
    7.3783    6.9145   -0.6338 C   0  0  0  0  0
    8.1073    5.8849   -1.2579 C   0  0  0  0  0
    7.5796    4.5935   -1.3752 C   0  0  0  0  0
    7.9917    8.3047   -0.4559 C   0  0  0  0  0
    8.2539    8.9978   -1.7966 C   0  0  0  0  0
    7.4171   10.2605   -1.7561 C   0  0  0  0  0
    6.0281   10.1243   -2.3890 C   0  0  0  0  0
    5.0408   10.4116   -1.2700 C   0  0  0  0  0
    5.8781   11.1188   -0.2216 C   0  0  0  0  0
    7.2186   10.5225   -0.3234 N   0  0  0  0  0
    7.0816    9.1770    0.2466 O   0  0  0  0  0
    9.2622    8.2171    0.4049 C   0  0  0  0  0
    4.2069    4.9863    0.1440 C   0  0  0  0  0
    3.5265    5.8706    0.6613 O   0  0  0  0  0
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   -1.4375    3.5193   -4.1251 C   0  0  0  0  0
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   -2.1562    3.6815   -6.4588 C   0  0  0  0  0
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    0.2425    3.8666   -6.0030 C   0  0  0  0  0
    0.5534    4.6727   -7.0391 N   0  0  0  0  0
    1.8712    4.4502   -7.1241 N   0  0  0  0  0
    2.3773    3.5805   -6.2457 N   0  0  0  0  0
    1.3336    3.1889   -5.5270 N   0  0  0  0  0
    4.4613    0.5784   -5.3124 H   0  0  0  0  0
    2.8623    0.9295   -4.6330 H   0  0  0  0  0
    3.6228   -0.6443   -4.3420 H   0  0  0  0  0
    4.7371    2.0304   -3.3607 H   0  0  0  0  0
    5.4155    0.4367   -3.0095 H   0  0  0  0  0
    3.2210   -0.1843   -1.8893 H   0  0  0  0  0
    2.6647    1.4591   -2.1595 H   0  0  0  0  0
    5.1229    0.6429   -0.5220 H   0  0  0  0  0
    3.5655    0.9854    0.1716 H   0  0  0  0  0
    5.4799    7.3704    0.3163 H   0  0  0  0  0
    9.1063    6.0723   -1.6484 H   0  0  0  0  0
    8.1670    3.8074   -1.8424 H   0  0  0  0  0
    8.0194    8.3791   -2.6704 H   0  0  0  0  0
    9.3157    9.2629   -1.8838 H   0  0  0  0  0
    7.9537   11.0908   -2.2292 H   0  0  0  0  0
    5.9130   10.8776   -3.1770 H   0  0  0  0  0
    5.8399    9.1446   -2.8379 H   0  0  0  0  0
    4.1977   11.0208   -1.6092 H   0  0  0  0  0
    4.6392    9.4716   -0.8752 H   0  0  0  0  0
    5.9471   12.1893   -0.4501 H   0  0  0  0  0
    5.4538   11.0240    0.7836 H   0  0  0  0  0
    9.6679    9.2145    0.6108 H   0  0  0  0  0
   10.0496    7.6246   -0.0718 H   0  0  0  0  0
    9.0399    7.7678    1.3806 H   0  0  0  0  0
    2.0398    4.1290    1.0725 H   0  0  0  0  0
    2.3258    2.4317    0.8074 H   0  0  0  0  0
    0.2969    1.7148   -0.1967 H   0  0  0  0  0
   -1.2544    1.7301   -2.0733 H   0  0  0  0  0
    0.5916    5.3259   -3.5783 H   0  0  0  0  0
    2.1861    5.2695   -1.7469 H   0  0  0  0  0
   -3.1021    3.2373   -2.7517 H   0  0  0  0  0
   -4.8484    3.1782   -4.4645 H   0  0  0  0  0
   -4.2615    3.4734   -6.8586 H   0  0  0  0  0
   -1.9182    3.8132   -7.5140 H   0  0  0  0  0
    2.4554    4.9097   -7.8176 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
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  2 47  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5 24  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 22  1  0  0  0
  9 10  2  0  0  0
  9 52  1  0  0  0
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 21 64  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL295532

>  <PubChem CID>
15233933

>  <Formula>
C33H35N7O2

>  <Molecular Weight>
561.690000

>  <IUPAC Name>
6-[(2R,3aR)-2-methyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C3(CC4CCCN4O3)C)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)[C@]3(C[C@H]4CCCN4O3)C)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <InChI Std. ID>
InChI=1S/C33H35N7O2/c1-3-4-11-30-34-29-17-16-24(33(2)20-25-8-7-18-40(25)42-33)19-28(29)32(41)39(30)21-22-12-14-23(15-13-22)26-9-5-6-10-27(26)31-35-37-38-36-31/h5-6,9-10,12-17,19,25H,3-4,7-8,11,18,20-21H2,1-2H3,(H,35,36,37,38)/t25-,33-/m1/s1

>  <InChI Key>
AAZOKMBAJGOCHB-INJOXJOKSA-N

