
 CHEMBL463274

 82 87  0  0  0  0  0  0  0  0999 V2000
    1.5013    0.1040   -1.0612 C   0  0  0  0  0
    2.7649   -0.7583   -0.9516 C   0  0  0  0  0
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    3.2839   -2.5140    5.8350 H   0  0  0  0  0
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    1.6360    0.9975    8.7488 H   0  0  0  0  0
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    2.5571    5.0921   -1.9461 H   0  0  0  0  0
    3.7342    4.8945    2.2054 H   0  0  0  0  0
    1.0599    6.1420    3.3481 H   0  0  0  0  0
    1.5193    4.8253    2.2974 H   0  0  0  0  0
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    1.7521    8.8150    1.0248 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL463274

>  <PubChem CID>
135407952

>  <Formula>
C32H42N6O2

>  <Molecular Weight>
542.728000

>  <IUPAC Name>
(7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C1C(=O)NC2=C(C=C(C=C2)NC3CCCCCC3)C4=NC5=C(N14)C=CC(=C5)C(=O)N6CCCN(CC6)C

>  <Isomeric SMILES>
CC(C)[C@H]1C(=O)NC2=C(C=C(C=C2)NC3CCCCCC3)C4=NC5=C(N14)C=CC(=C5)C(=O)N6CCCN(CC6)C

>  <InChI Std. ID>
InChI=1S/C32H42N6O2/c1-21(2)29-31(39)35-26-13-12-24(33-23-9-6-4-5-7-10-23)20-25(26)30-34-27-19-22(11-14-28(27)38(29)30)32(40)37-16-8-15-36(3)17-18-37/h11-14,19-21,23,29,33H,4-10,15-18H2,1-3H3,(H,35,39)/t29-/m0/s1

>  <InChI Key>
MZUNJRMUTJBHGB-LJAQVGFWSA-N

