
 CHEMBL1161950

 86 89  0  0  0  0  0  0  0  0999 V2000
    2.1294    4.0753   -1.1643 C   0  0  0  0  0
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   11.0337    1.6553   -3.0112 H   0  0  0  0  0
   13.4815    3.9767   -1.3633 H   0  0  0  0  0
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   16.7703    1.2973   -1.9147 H   0  0  0  0  0
   11.9500   -0.4459   -3.7959 H   0  0  0  0  0
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    6.3762   -3.0014   -0.6329 H   0  0  0  0  0
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    5.8681   -0.6073   -0.5704 H   0  0  0  0  0
   -0.9039   -1.0882    1.7497 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1161950

>  <PubChem CID>
16732593

>  <Formula>
C33H37F3N6O7

>  <Molecular Weight>
686.689000

>  <IUPAC Name>
2-[4-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indazol-1-yl]acetic acid;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC=CC4=C3C=NN4CC(=O)O)C5CCCCC5.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC=CC4=C3C=NN4CC(=O)O)C5CCCCC5.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C31H36N6O5.C2HF3O2/c1-31(2,3)26(38)17-35-24-14-8-7-12-21(24)29(20-10-5-4-6-11-20)34-37(30(35)42)18-27(39)33-23-13-9-15-25-22(23)16-32-36(25)19-28(40)41;3-2(4,5)1(6)7/h7-9,12-16,20H,4-6,10-11,17-19H2,1-3H3,(H,33,39)(H,40,41);(H,6,7)

>  <InChI Key>
DLDMSGWADHXSCD-UHFFFAOYSA-N

