
 CHEMBL502132

 81 85  0  0  0  0  0  0  0  0999 V2000
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    3.0395    4.7164    5.4862 H   0  0  0  0  0
    3.8770    5.4999    2.7461 H   0  0  0  0  0
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    1.3655    5.2374    3.2680 H   0  0  0  0  0
    1.9133    6.8219    2.7594 H   0  0  0  0  0
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    3.6252   -0.7404   -2.5159 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL502132

>  <PubChem CID>
135407930

>  <Formula>
C33H37F3N6O2

>  <Molecular Weight>
606.694000

>  <IUPAC Name>
(7S)-7-butan-2-yl-2-[3-(dimethylamino)propylamino]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C)C1C(=O)NC2=C(C=C(C=C2)NCCCN(C)C)C3=NC4=C(N13)C=CC(=C4)C(=O)NCC5=CC(=CC=C5)C(F)(F)F

>  <Isomeric SMILES>
CCC(C)[C@H]1C(=O)NC2=C(C=C(C=C2)NCCCN(C)C)C3=NC4=C(N13)C=CC(=C4)C(=O)NCC5=CC(=CC=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C33H37F3N6O2/c1-5-20(2)29-32(44)40-26-12-11-24(37-14-7-15-41(3)4)18-25(26)30-39-27-17-22(10-13-28(27)42(29)30)31(43)38-19-21-8-6-9-23(16-21)33(34,35)36/h6,8-13,16-18,20,29,37H,5,7,14-15,19H2,1-4H3,(H,38,43)(H,40,44)/t20?,29-/m0/s1

>  <InChI Key>
FNLDJFVOPARNLY-PRTIIRGTSA-N

