
 CHEMBL47177

 77 83  0  0  0  0  0  0  0  0999 V2000
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    6.8000    9.2619    1.0704 H   0  0  0  0  0
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    2.2767    3.9574    9.9026 H   0  0  0  0  0
    3.9736    2.3503   10.7399 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL47177

>  <PubChem CID>
11527144

>  <Formula>
C33H35N7O2

>  <Molecular Weight>
561.690000

>  <IUPAC Name>
6-[(2S,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-HPMVVLTCSA-N

