
 CHEMBL503688

 79 84  0  0  0  0  0  0  0  0999 V2000
    2.0658   -0.3621   -1.9799 C   0  0  0  0  0
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    1.4322    8.4278   -0.0325 H   0  0  0  0  0
    3.6109    9.4600    0.8318 H   0  0  0  0  0
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    4.5038   11.2640   -0.6520 H   0  0  0  0  0
    4.9435    9.6892   -1.2294 H   0  0  0  0  0
    2.4192    9.7065   -3.9499 H   0  0  0  0  0
    3.6450    8.7125   -3.2125 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL503688

>  <PubChem CID>
135407966

>  <Formula>
C33H38N6O2

>  <Molecular Weight>
550.707000

>  <IUPAC Name>
2-(benzylamino)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C1C(=O)NC2=C(C=C(C=C2)NCC3=CC=CC=C3)C4=NC5=C(N14)C=CC(=C5)C(=O)N(C)C6CCN(CC6)C

>  <Isomeric SMILES>
CC(C)C1C(=O)NC2=C(C=C(C=C2)NCC3=CC=CC=C3)C4=NC5=C(N14)C=CC(=C5)C(=O)N(C)C6CCN(CC6)C

>  <InChI Std. ID>
InChI=1S/C33H38N6O2/c1-21(2)30-32(40)36-27-12-11-24(34-20-22-8-6-5-7-9-22)19-26(27)31-35-28-18-23(10-13-29(28)39(30)31)33(41)38(4)25-14-16-37(3)17-15-25/h5-13,18-19,21,25,30,34H,14-17,20H2,1-4H3,(H,36,40)

>  <InChI Key>
PKXKCWSYPLCFKQ-UHFFFAOYSA-N

