N-[trans-3-(3-Chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-...
C45H51ClN8O5
2753651-10-2 Copyright (C) 2025 ACS
 59 66  0  0  1  0  0  0  0  0999 V2000
   31.2277    7.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9189    7.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8051    8.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9830    4.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0968    3.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3405    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3405    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5626    7.2491    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   36.5626    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8962    3.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8941    6.4791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.4064    6.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4953    4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0078    5.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.5614    6.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8951    7.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5614    4.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2289    6.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8951    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2289    4.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0067    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0067    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    5.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6673    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
 19  6  1  1  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  3  0  0  0  0
 10 25  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 51  2  0  0  0  0
 14 55  2  0  0  0  0
 15 59  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  2  0  0  0  0
 49 51  1  0  0  0  0
 50 52  2  0  0  0  0
 51 53  1  0  0  0  0
 52 53  1  0  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <cas.rn>
2753651-10-2

> <cas.index.name>
Benzamide, N-[trans-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-[(3S)-2,6-dioxo-3-piperidinyl]-1,2-dihydro-1-oxo-6-phthalazinyl]-1-piperazinyl]methyl]-1-piperidinyl]-

> <molecular.formula>
C45H51ClN8O5

> <molecular.weight>
819.39

> <density.predicted>
1.382±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.832±0.40    Most Acidic Temp: 25 °C

$$$$
