
 BDBM50282882

 73 79  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50282882

>  <PubChem CID>
91934760

>  <Formula>
C32H29N9O3

>  <Molecular Weight>
587.644000

>  <IUPAC Name>
(3aS)-3-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-5-methyl-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C3C4C(=NN3)C(=O)N(C4=O)C)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)C3[C@H]4C(=NN3)C(=O)N(C4=O)C)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <InChI Std. ID>
InChI=1S/C32H29N9O3/c1-3-4-9-25-33-24-15-14-20(27-26-28(35-34-27)32(44)40(2)31(26)43)16-23(24)30(42)41(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)29-36-38-39-37-29/h5-8,10-16,26-27,34H,3-4,9,17H2,1-2H3,(H,36,37,38,39)/t26-,27?/m0/s1

>  <InChI Key>
BQMFFSZEKDFHTL-QBHOUYDASA-N

