
 BDBM50295239

 50 53  0  0  0  0  0  0  0  0999 V2000
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    0.6985   -3.5161   -1.2010 C   0  0  0  0  0
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   -1.6834   -7.8259   -0.0677 C   0  0  0  0  0
   -1.8253   -8.2222   -1.3502 F   0  0  0  0  0
   -1.8771   -8.9014    0.7281 F   0  0  0  0  0
   -2.6308   -6.9111    0.2299 F   0  0  0  0  0
    2.5704   -3.5971    0.4127 N   0  0  0  0  0
    3.5868   -3.2451   -0.5884 C   0  0  0  0  0
    3.3473   -1.8605   -1.1917 C   0  0  0  0  0
    4.0326   -0.7450   -0.4157 C   0  0  0  0  0
    5.2328   -0.4998   -0.5448 O   0  0  0  0  0
    3.1559    0.0667    0.5111 C   0  0  0  0  0
    5.0084   -3.4787   -0.0740 C   0  0  0  0  0
    5.9689   -3.8809   -1.0200 C   0  0  0  0  0
    7.3058   -4.0984   -0.6892 C   0  0  0  0  0
    7.7316   -3.9041    0.6177 C   0  0  0  0  0
    6.8138   -3.4882    1.5783 C   0  0  0  0  0
    5.4681   -3.2715    1.2402 C   0  0  0  0  0
    4.4551   -2.7337    2.5337 Cl  0  0  0  0  0
    5.6027   -4.0607   -2.2982 F   0  0  0  0  0
    2.4204    2.2231   -0.5761 C   0  0  0  0  0
   -0.0629    1.3235    0.1403 H   0  0  0  0  0
    0.9686    1.2901    1.5780 H   0  0  0  0  0
    0.4177   -0.2246    0.8498 H   0  0  0  0  0
    2.3788    0.3821   -2.4062 H   0  0  0  0  0
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    2.9402   -4.2126    1.1355 H   0  0  0  0  0
    3.4744   -3.9672   -1.4133 H   0  0  0  0  0
    3.8168   -1.8354   -2.1869 H   0  0  0  0  0
    2.7543   -0.6280    1.2579 H   0  0  0  0  0
    3.7789    0.7839    1.0564 H   0  0  0  0  0
    8.0060   -4.4075   -1.4594 H   0  0  0  0  0
    8.7727   -4.0607    0.8873 H   0  0  0  0  0
    7.1554   -3.3195    2.5981 H   0  0  0  0  0
    1.6245    2.7457   -1.1187 H   0  0  0  0  0
    3.3270    2.2623   -1.1900 H   0  0  0  0  0
    2.6173    2.7837    0.3448 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 31  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
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  6  7  2  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
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  9 10  1  0  0  0
  9 12  1  0  0  0
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M  END

>  <Chemical Name>
BDBM50295239

>  <PubChem CID>
91934310

>  <Formula>
C22H19ClF4N2O2

>  <Molecular Weight>
454.850000

>  <IUPAC Name>
6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethoxy)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1(CC2=NC3=C(C=C(C=C3)OC(F)(F)F)NC(C2C(=O)C1)C4=C(C=CC=C4Cl)F)C

>  <Isomeric SMILES>
CC1(CC2=NC3=C(C=C(C=C3)OC(F)(F)F)NC(C2C(=O)C1)C4=C(C=CC=C4Cl)F)C

>  <InChI Std. ID>
InChI=1S/C22H19ClF4N2O2/c1-21(2)9-16-19(17(30)10-21)20(18-12(23)4-3-5-13(18)24)29-15-8-11(31-22(25,26)27)6-7-14(15)28-16/h3-8,19-20,29H,9-10H2,1-2H3

>  <InChI Key>
AMQJZZHOCHGQCX-UHFFFAOYSA-N

