
 CHEMBL2164578

 69 73  0  0  0  0  0  0  0  0999 V2000
    0.9906   10.7718   -1.8839 C   0  0  0  0  0
    1.5332    9.7416   -0.8705 C   0  0  0  0  0
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    8.7289    8.0071   -2.0104 C   0  0  0  0  0
    9.6594    7.3911   -2.8379 C   0  0  0  0  0
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    6.3389    3.2611    0.9441 C   0  0  0  0  0
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   10.6859    9.4493   -3.3274 C   0  0  0  0  0
    9.7780   10.1317   -2.5289 C   0  0  0  0  0
    8.8008    9.4025   -1.8619 C   0  0  0  0  0
   11.7868   10.2294   -4.0305 C   0  0  0  0  0
   11.2973   11.1667   -4.8940 F   0  0  0  0  0
   12.5694   10.9238   -3.1507 F   0  0  0  0  0
   12.6464    9.4630   -4.7598 F   0  0  0  0  0
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    1.7615   11.4754   -2.2157 H   0  0  0  0  0
    0.1827   11.3687   -1.4445 H   0  0  0  0  0
    2.9253   11.1740    0.0639 H   0  0  0  0  0
    2.5352    9.7811    1.0784 H   0  0  0  0  0
    1.3537   11.0813    0.8568 H   0  0  0  0  0
   -0.1658    8.3811   -1.1832 H   0  0  0  0  0
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    3.5307    5.6516   -2.1797 H   0  0  0  0  0
    5.6979    9.2817   -3.0233 H   0  0  0  0  0
    3.8825   10.5975   -2.0410 H   0  0  0  0  0
    8.1920    6.8844   -0.3052 H   0  0  0  0  0
    6.9236    7.9219   -0.8642 H   0  0  0  0  0
   10.5016    5.8665   -3.7309 H   0  0  0  0  0
   10.6292    3.6042   -3.3955 H   0  0  0  0  0
    9.6262    1.5197   -2.5821 H   0  0  0  0  0
    7.5574    1.5491   -1.3022 H   0  0  0  0  0
    5.7582    4.7854   -0.3842 H   0  0  0  0  0
    4.7410    3.1745   -2.1602 H   0  0  0  0  0
    3.9157    3.5250   -0.6520 H   0  0  0  0  0
    3.7196    1.1819   -1.0589 H   0  0  0  0  0
    5.4320    0.9647   -1.3199 H   0  0  0  0  0
    4.1119    1.7594    1.1928 H   0  0  0  0  0
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    7.3475    3.5594    1.2558 H   0  0  0  0  0
    9.8361   11.2109   -2.4162 H   0  0  0  0  0
    8.0961    9.9285   -1.2210 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2164578

>  <PubChem CID>
62707363

>  <Formula>
C28H31F3N4O2S

>  <Molecular Weight>
544.637000

>  <IUPAC Name>
6-(4-tert-butylphenyl)sulfonyl-7-piperidin-4-yl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC3=C(NC4=CC=CC(=C42)C5CCNCC5)N=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC3=C(NC4=CC=CC(=C42)C5CCNCC5)N=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H31F3N4O2S/c1-27(2,3)20-8-10-21(11-9-20)38(36,37)35-17-19-7-12-24(28(29,30)31)34-26(19)33-23-6-4-5-22(25(23)35)18-13-15-32-16-14-18/h4-12,18,32H,13-17H2,1-3H3,(H,33,34)

>  <InChI Key>
AGKNSWMRWVOKSF-UHFFFAOYSA-N

