
 1023540-34-2

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.6231    0.0575   -0.7851 C   0  0  0  0  0
    2.0472   -0.0967   -0.2204 C   0  0  0  0  0
    2.8517   -1.0449   -1.1244 C   0  0  0  0  0
    4.3592   -1.0750   -0.8803 C   0  0  0  0  0
    4.9906   -0.0378   -0.2848 C   0  0  0  0  0
    6.4683    0.1048   -0.0146 C   0  0  0  0  0
    7.2997   -0.4924   -1.0750 N   0  0  0  0  0
    7.3889   -1.8930   -1.1209 C   0  0  0  0  0
    6.2601   -2.7272   -1.2341 C   0  0  0  0  0
    4.9295   -2.2710   -1.2769 N   0  0  0  0  0
    6.4570   -4.1238   -1.2924 C   0  0  0  0  0
    7.7331   -4.6854   -1.2674 C   0  0  0  0  0
    8.8387   -3.8531   -1.1882 C   0  0  0  0  0
    8.6721   -2.4714   -1.1248 C   0  0  0  0  0
   10.4201   -4.5293   -1.1647 Cl  0  0  0  0  0
    6.9876   -0.2352    1.3780 C   0  0  0  0  0
    6.3220   -1.1273    2.2311 C   0  0  0  0  0
    6.8013   -1.4365    3.5058 C   0  0  0  0  0
    7.9768   -0.8602    3.9682 C   0  0  0  0  0
    8.6723    0.0179    3.1438 C   0  0  0  0  0
    8.1881    0.3228    1.8630 C   0  0  0  0  0
    9.1595    1.3977    0.9114 Cl  0  0  0  0  0
    5.1855   -1.7284    1.8563 F   0  0  0  0  0
    4.1968    1.1580    0.1606 C   0  0  0  0  0
    4.7335    2.0709    0.7904 O   0  0  0  0  0
    2.7385    1.2648   -0.2151 C   0  0  0  0  0
    1.9330   -0.6598    1.2101 C   0  0  0  0  0
    0.6395    0.4652   -1.8021 H   0  0  0  0  0
    0.0241    0.7351   -0.1665 H   0  0  0  0  0
    0.1061   -0.9079   -0.8222 H   0  0  0  0  0
    2.7040   -0.7721   -2.1792 H   0  0  0  0  0
    2.4369   -2.0563   -1.0119 H   0  0  0  0  0
    6.6625    1.1777   -0.1471 H   0  0  0  0  0
    8.2206   -0.0605   -1.0562 H   0  0  0  0  0
    4.2745   -2.9721   -1.6066 H   0  0  0  0  0
    5.6010   -4.7917   -1.3572 H   0  0  0  0  0
    7.8523   -5.7641   -1.3143 H   0  0  0  0  0
    9.5537   -1.8377   -1.0659 H   0  0  0  0  0
    6.2442   -2.1314    4.1277 H   0  0  0  0  0
    8.3518   -1.0964    4.9602 H   0  0  0  0  0
    9.5980    0.4641    3.5012 H   0  0  0  0  0
    2.2460    1.9345    0.5008 H   0  0  0  0  0
    2.6899    1.7420   -1.2018 H   0  0  0  0  0
    2.9078   -0.7875    1.6885 H   0  0  0  0  0
    1.4383   -1.6379    1.2082 H   0  0  0  0  0
    1.3425    0.0077    1.8479 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5 24  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 38  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
1023540-34-2

>  <PubChem CID>
4078100

>  <Formula>
C21H19Cl2FN2O

>  <Molecular Weight>
405.294000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(CC2=C(C(NC3=C(N2)C=CC(=C3)Cl)C4=C(C=CC=C4Cl)F)C(=O)C1)C

>  <Isomeric SMILES>
CC1(CC2=C(C(NC3=C(N2)C=CC(=C3)Cl)C4=C(C=CC=C4Cl)F)C(=O)C1)C

>  <InChI Std. ID>
InChI=1S/C21H19Cl2FN2O/c1-21(2)9-16-19(17(27)10-21)20(18-12(23)4-3-5-13(18)24)26-15-8-11(22)6-7-14(15)25-16/h3-8,20,25-26H,9-10H2,1-2H3

>  <InChI Key>
GCHDAQVOSYMNLW-UHFFFAOYSA-N

