Molecule FYI-1004800

A

Molecule Summary:

ID: FYI-1004800
Names:
InChIKey: QYSQXVAEFPWMEM-UHFFFAOYSA-N
SMILES: O=C(CC(CO)N2CCN(c1ccc(OC(F)(F)F)cc1)CC2)Nc3ccc(Cl)cc3

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004800 Edit

Molecule Structure InChIKey: QYSQXVAEFPWMEM-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CC(CO)N2CCN(c1ccc(OC(F)(F)F)cc1)CC2)Nc3ccc(Cl)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004800
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   12.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.6124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30 18  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004800-3D
FYIcenter.com

 54 56  0     1  0  0  0  0  0999 V2000
  -10.6887   -0.7972   -0.3758 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7822   -1.4719    1.2809 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7334   -0.6001    0.8244 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7535   -1.8635   -0.6654 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -0.6618   -1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    1.9859    0.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9253    0.2266   -0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    0.8612    0.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    0.5584   -0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -0.3309    0.6016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469    0.6176   -0.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2672    1.4335   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.3846    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    1.7457   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620   -0.1323    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    0.5383    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -0.6511   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    0.4746   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297    0.8307    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    1.6355   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -0.7696   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    1.5522   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -0.8530   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    0.3079   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537   -0.4422    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8308   -1.6980    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0481    0.7036    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2022   -1.8077   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4194    0.5940    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361   -0.9402    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9964   -0.6617   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    1.4677   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    0.7688   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    2.3717   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -0.8253    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -1.1457   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    2.0867   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    2.5630   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    0.4815    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -1.0968    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -0.4313    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    1.2942    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -1.5595   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -0.7385   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    2.6197   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234   -1.6835   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741   -1.4966   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575   -1.2143    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378    2.4595   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420   -1.8371   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230   -2.5987    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6745    1.7086    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6382   -2.7926   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0272    1.4948    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  5 47  1  0  0  0  0
  6 19  2  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 10 48  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 31  2  0  0  0  0
 28 53  1  0  0  0  0
 29 31  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-12, 2912👍, 0💬