
 CHEMBL2179483

 60 63  0  0  0  0  0  0  0  0999 V2000
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    1.6302   -2.1713    0.1293 C   0  0  0  0  0
    0.7814    1.6385   -1.0235 H   0  0  0  0  0
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    3.6501   -3.3208    0.8817 H   0  0  0  0  0
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    8.0498   -2.5463    3.8014 H   0  0  0  0  0
    5.8907   -2.1818   -2.0100 H   0  0  0  0  0
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    1.9859   -3.0077   -0.4823 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2179483

>  <PubChem CID>
71451943

>  <Formula>
C25H26F3N3O2S

>  <Molecular Weight>
489.557000

>  <IUPAC Name>
6-(4-tert-butylphenyl)sulfonyl-9,10-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C2=C(C=C1)N(CC3=C(N2)N=C(C=C3)C(F)(F)F)S(=O)(=O)C4=CC=C(C=C4)C(C)(C)C)C

>  <Isomeric SMILES>
CC1=C(C2=C(C=C1)N(CC3=C(N2)N=C(C=C3)C(F)(F)F)S(=O)(=O)C4=CC=C(C=C4)C(C)(C)C)C

>  <InChI Std. ID>
InChI=1S/C25H26F3N3O2S/c1-15-6-12-20-22(16(15)2)30-23-17(7-13-21(29-23)25(26,27)28)14-31(20)34(32,33)19-10-8-18(9-11-19)24(3,4)5/h6-13H,14H2,1-5H3,(H,29,30)

>  <InChI Key>
BZQDBUAGZAQOPN-UHFFFAOYSA-N

