
 CHEMBL474761

 88 94  0  0  0  0  0  0  0  0999 V2000
    2.2465   -1.8098    0.7046 C   0  0  0  0  0
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    6.4290   -2.1056   10.7168 H   0  0  0  0  0
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   -0.8608   10.0090   -0.2409 H   0  0  0  0  0
    0.5381    8.8001   -1.8211 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL474761

>  <PubChem CID>
136036260

>  <Formula>
C36H42FN7O2

>  <Molecular Weight>
623.777000

>  <IUPAC Name>
(7S)-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-piperidin-1-ylethylamino)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1C(=O)NC2=C(C=C(C=C2)NCCN3CCCCC3)C4=NC5=C(N14)C=CC(=C5)C(=O)N6CCN(CC6)C7=CC=C(C=C7)F

>  <Isomeric SMILES>
CC(C)[C@H]1C(=O)NC2=C(C=C(C=C2)NCCN3CCCCC3)C4=NC5=C(N14)C=CC(=C5)C(=O)N6CCN(CC6)C7=CC=C(C=C7)F

>  <InChI Std. ID>
InChI=1S/C36H42FN7O2/c1-24(2)33-35(45)40-30-12-9-27(38-14-17-41-15-4-3-5-16-41)23-29(30)34-39-31-22-25(6-13-32(31)44(33)34)36(46)43-20-18-42(19-21-43)28-10-7-26(37)8-11-28/h6-13,22-24,33,38H,3-5,14-21H2,1-2H3,(H,40,45)/t33-/m0/s1

>  <InChI Key>
ZFTADCMVGYHBIM-XIFFEERXSA-N

