
 CHEMBL505263

 85 90  0  0  0  0  0  0  0  0999 V2000
   -0.3940    2.3177   -1.0051 C   0  0  0  0  0
    1.0718    1.8995   -1.0417 C   0  0  0  0  0
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    3.7414    2.7293    2.1655 C   0  0  0  0  0
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    2.9339    5.5264    4.5439 N   0  0  0  0  0
    3.8440    6.6185    4.1583 C   0  0  0  0  0
    3.3070    7.4384    2.9619 C   0  0  0  0  0
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    3.5358   -0.4288    3.2339 H   0  0  0  0  0
    3.9174    4.8525    2.0909 H   0  0  0  0  0
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    2.6680    0.9909    4.8917 H   0  0  0  0  0
    2.8083    5.4980    5.5535 H   0  0  0  0  0
    4.8459    6.2172    3.9744 H   0  0  0  0  0
    3.9349    7.2936    5.0190 H   0  0  0  0  0
    2.3267    7.8355    3.2593 H   0  0  0  0  0
    3.1064    6.7767    2.1161 H   0  0  0  0  0
    6.0269    7.7254    3.0828 H   0  0  0  0  0
    6.1142    9.1694    2.1328 H   0  0  0  0  0
    6.7897    7.2453    0.7752 H   0  0  0  0  0
    5.2686    6.4226    1.0805 H   0  0  0  0  0
    5.6970    9.0141   -0.4715 H   0  0  0  0  0
    5.1286    7.4746   -1.1132 H   0  0  0  0  0
    3.3014    9.1906   -0.7448 H   0  0  0  0  0
    3.0186    7.6613    0.0700 H   0  0  0  0  0
    4.0540   10.2652    1.3033 H   0  0  0  0  0
    2.5016    9.5268    1.6066 H   0  0  0  0  0
    4.0535    0.5688   -2.8313 H   0  0  0  0  0
    5.9165    1.2209   -4.3378 H   0  0  0  0  0
    7.3654    4.0493   -1.4011 H   0  0  0  0  0
    9.1998    2.8585   -2.1663 H   0  0  0  0  0
   11.0453    3.8434   -3.3459 H   0  0  0  0  0
   10.2745    3.4665   -4.8862 H   0  0  0  0  0
   12.1794    2.0892   -2.0187 H   0  0  0  0  0
   12.8913   -1.7047   -3.9434 H   0  0  0  0  0
   11.3220   -1.0772   -5.7495 H   0  0  0  0  0
   10.1782    1.1124   -5.7076 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL505263

>  <PubChem CID>
136233384

>  <Formula>
C35H39F3N6O2

>  <Molecular Weight>
632.732000

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

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C)C1C(=O)NC2=C(C=C(C=C2)NCCN3CCCCC3)C4=NC5=C(N14)C=CC(=C5)C(=O)NCC6=CC(=CC=C6)C(F)(F)F

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H]1C(=O)NC2=C(C=C(C=C2)NCCN3CCCCC3)C4=NC5=C(N14)C=CC(=C5)C(=O)NCC6=CC(=CC=C6)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C35H39F3N6O2/c1-3-22(2)31-34(46)42-28-12-11-26(39-14-17-43-15-5-4-6-16-43)20-27(28)32-41-29-19-24(10-13-30(29)44(31)32)33(45)40-21-23-8-7-9-25(18-23)35(36,37)38/h7-13,18-20,22,31,39H,3-6,14-17,21H2,1-2H3,(H,40,45)(H,42,46)/t22-,31-/m1/s1

>  <InChI Key>
FAYLESWWEBZCNO-JPZYQRIQSA-N

