
 CHEMBL52791

 77 83  0  0  0  0  0  0  0  0999 V2000
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   12.4401    9.7462   -1.3372 H   0  0  0  0  0
   11.7311    9.2536   -2.8975 H   0  0  0  0  0
   11.1016    7.3860   -1.5281 H   0  0  0  0  0
    8.5231    8.8527    2.5483 H   0  0  0  0  0
   10.2522    9.1136    2.7320 H   0  0  0  0  0
    9.6619    7.5020    2.3422 H   0  0  0  0  0
    2.5253    2.7847   -0.2222 H   0  0  0  0  0
    2.3226    4.4756   -0.6069 H   0  0  0  0  0
    2.8588    6.1895    1.4331 H   0  0  0  0  0
    2.3279    6.6267    3.7605 H   0  0  0  0  0
    1.0167    2.5483    4.2392 H   0  0  0  0  0
    1.6284    2.0782    1.9166 H   0  0  0  0  0
   -0.0017    6.4948    5.1319 H   0  0  0  0  0
   -0.4669    7.1422    7.4549 H   0  0  0  0  0
    0.6249    5.9344    9.3290 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL52791

>  <PubChem CID>
22850888

>  <Formula>
C33H35N7O2

>  <Molecular Weight>
561.690000

>  <IUPAC Name>
6-[(3R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-3-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)C3C4CCCC4ON3C)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)[C@H]3[C@@H]4CCC[C@@H]4ON3C)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <InChI Std. ID>
InChI=1S/C33H35N7O2/c1-3-4-12-30-34-28-18-17-23(31-26-10-7-11-29(26)42-39(31)2)19-27(28)33(41)40(30)20-21-13-15-22(16-14-21)24-8-5-6-9-25(24)32-35-37-38-36-32/h5-6,8-9,13-19,26,29,31H,3-4,7,10-12,20H2,1-2H3,(H,35,36,37,38)/t26-,29+,31+/m1/s1

>  <InChI Key>
HFSBXIQXFLGAIT-ZVAUBVARSA-N

