
 CHEMBL2023111

 71 76  0  0  0  0  0  0  0  0999 V2000
    5.6899   -6.6678   -1.4100 C   0  0  0  0  0
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   -0.2956    0.1434   -6.6653 H   0  0  0  0  0
    1.2634    1.4455   -5.2922 H   0  0  0  0  0
    3.2994    0.4434   -4.4346 H   0  0  0  0  0
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    1.1889   -4.3708   -5.1648 H   0  0  0  0  0
    2.0483   -5.5404   -6.1159 H   0  0  0  0  0
    1.9554   -6.0883   -9.3131 H   0  0  0  0  0
    2.7541   -8.4211   -9.3163 H   0  0  0  0  0
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    6.9540   -6.0553   -3.7593 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2023111

>  <PubChem CID>
25128867

>  <Formula>
C29H25F6N5O5S

>  <Molecular Weight>
669.599000

>  <IUPAC Name>
2-[3-[1-[6-[4-(trifluoromethoxy)phenyl]sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]cyclobutyl]-1,2,4-oxadiazol-5-yl]propan-2-ol

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)(C1=NC(=NO1)C2(CCC2)C3=C4C(=CC=C3)NC5=C(CN4S(=O)(=O)C6=CC=C(C=C6)OC(F)(F)F)C=CC(=N5)C(F)(F)F)O

>  <Isomeric SMILES>
CC(C)(C1=NC(=NO1)C2(CCC2)C3=C4C(=CC=C3)NC5=C(CN4S(=O)(=O)C6=CC=C(C=C6)OC(F)(F)F)C=CC(=N5)C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C29H25F6N5O5S/c1-26(2,41)25-38-24(39-45-25)27(13-4-14-27)19-5-3-6-20-22(19)40(15-16-7-12-21(28(30,31)32)37-23(16)36-20)46(42,43)18-10-8-17(9-11-18)44-29(33,34)35/h3,5-12,41H,4,13-15H2,1-2H3,(H,36,37)

>  <InChI Key>
AODCQIBERISBGK-UHFFFAOYSA-N

