
 CHEMBL551511

 52 55  0  0  0  0  0  0  0  0999 V2000
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    3.2183   -1.2420   -0.2880 C   0  0  0  0  0
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    3.1061    1.1519   -0.4690 C   0  0  0  0  0
    6.7066    0.1398   -0.2242 N   0  0  0  0  0
    7.5193   -0.4739    0.7482 C   0  0  0  0  0
    7.2150   -1.5919    1.4553 C   0  0  0  0  0
    6.0089   -2.5018    1.3099 C   0  0  0  0  0
    5.3337   -2.3934    0.0018 N   0  0  0  0  0
    4.9987   -2.5255    2.4554 C   0  0  0  0  0
    4.7661   -1.4016    3.2610 C   0  0  0  0  0
    3.8405   -1.4139    4.3057 C   0  0  0  0  0
    3.1063   -2.5623    4.5718 C   0  0  0  0  0
    3.2967   -3.6899    3.7792 C   0  0  0  0  0
    4.2261   -3.6709    2.7289 C   0  0  0  0  0
    4.3396   -5.1121    1.7745 Cl  0  0  0  0  0
    5.4274   -0.2557    3.0522 F   0  0  0  0  0
    8.1919   -2.1255    2.4704 C   0  0  0  0  0
    7.9306   -3.1403    3.1220 O   0  0  0  0  0
    9.5378   -1.4662    2.6420 C   0  0  0  0  0
    9.4874    0.0337    2.3767 C   0  0  0  0  0
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    8.7049    0.7644    3.4850 C   0  0  0  0  0
   10.9213    0.5958    2.3615 C   0  0  0  0  0
    7.2326    1.0254   -1.2715 C   0  0  0  0  0
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    0.5584   -0.8790    0.1864 H   0  0  0  0  0
    0.6850   -0.4839   -1.5486 H   0  0  0  0  0
    2.7124   -2.2040   -0.2507 H   0  0  0  0  0
    4.9726    2.1895   -0.4059 H   0  0  0  0  0
    2.5411    2.0749   -0.5741 H   0  0  0  0  0
    6.4520   -3.5065    1.2678 H   0  0  0  0  0
    4.7325   -3.2001   -0.1388 H   0  0  0  0  0
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    9.8863   -1.6563    3.6647 H   0  0  0  0  0
   10.2323   -1.9679    1.9568 H   0  0  0  0  0
    9.5420   -0.0563    0.2117 H   0  0  0  0  0
    8.6964    1.3376    0.8792 H   0  0  0  0  0
    7.6751    0.4105    3.5722 H   0  0  0  0  0
    8.6659    1.8426    3.2924 H   0  0  0  0  0
    9.1818    0.6205    4.4614 H   0  0  0  0  0
   11.5329    0.1087    1.5936 H   0  0  0  0  0
   11.4169    0.4410    3.3267 H   0  0  0  0  0
   10.9219    1.6717    2.1533 H   0  0  0  0  0
    8.2290    0.7012   -1.5927 H   0  0  0  0  0
    7.3068    2.0576   -0.9118 H   0  0  0  0  0
    6.6117    1.0099   -2.1761 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL551511

>  <PubChem CID>
45271538

>  <Formula>
C23H24ClFN2O

>  <Molecular Weight>
398.906000

>  <IUPAC Name>
6-(2-chloro-6-fluorophenyl)-3,9,9,11-tetramethyl-5,6,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N(C3=C(C(N2)C4=C(C=CC=C4Cl)F)C(=O)CC(C3)(C)C)C

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N(C3=C(C(N2)C4=C(C=CC=C4Cl)F)C(=O)CC(C3)(C)C)C

>  <InChI Std. ID>
InChI=1S/C23H24ClFN2O/c1-13-8-9-17-16(10-13)26-22(20-14(24)6-5-7-15(20)25)21-18(27(17)4)11-23(2,3)12-19(21)28/h5-10,22,26H,11-12H2,1-4H3

>  <InChI Key>
GJUAHVLWKLUKCV-UHFFFAOYSA-N

