
 CHEMBL466116

 86 90  0  0  0  0  0  0  0  0999 V2000
    0.6679    3.4953    0.4316 C   0  0  0  0  0
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    6.6304    7.1294    5.0379 H   0  0  0  0  0
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    8.1016    7.9260    6.8425 H   0  0  0  0  0
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    8.3565    1.7288    8.8812 H   0  0  0  0  0
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    3.7427    0.2015   -2.5743 H   0  0  0  0  0
    5.1848    1.0657   -4.4001 H   0  0  0  0  0
    7.6234    3.2046   -1.5346 H   0  0  0  0  0
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    8.4122    4.0717   -6.1476 H   0  0  0  0  0
    9.6983    4.1878   -4.9348 H   0  0  0  0  0
   10.7302    6.2384   -5.6212 H   0  0  0  0  0
    8.4232    9.8770   -5.7702 H   0  0  0  0  0
    6.3619    8.5835   -5.3350 H   0  0  0  0  0
    6.4569    6.1349   -5.0590 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL466116

>  <PubChem CID>
136233389

>  <Formula>
C34H39F3N6O4

>  <Molecular Weight>
652.719000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C34H39F3N6O4/c1-3-21(2)30-33(45)42-27-9-8-25(39-12-14-47-16-15-46-13-11-38)19-26(27)31-41-28-18-23(7-10-29(28)43(30)31)32(44)40-20-22-5-4-6-24(17-22)34(35,36)37/h4-10,17-19,21,30,39H,3,11-16,20,38H2,1-2H3,(H,40,44)(H,42,45)/t21-,30-/m1/s1

>  <InChI Key>
GQOCMXKHMVBLPM-IIMAJNMQSA-N

