Molecule FYI-1004625

A

Molecule Summary:

ID: FYI-1004625
Names:
InChIKey: LZSXTKKEPFSZFF-UHFFFAOYSA-N
SMILES: CC1CCCCN1C(=O)C4CCN(c3ccc2nnc(C(F)(F)F)n2n3)CC4

Received at FYIcenter.com on: 2023-09-15

Molecule ID: FYI-1004625 Edit

Molecule Structure InChIKey: LZSXTKKEPFSZFF-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1CCCCN1C(=O)C4CCN(c3ccc2nnc(C(F)(F)F)n2n3)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004625
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2435    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2435    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6761    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3446    4.2967    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1087    5.1956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0076    3.4315    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 16 15  1  0  0  0  0
 16  3  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27 22  1  0  0  0  0
 27  1  1  0  0  0  0
 27 19  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004625-3D
FYIcenter.com

 51 54  0     1  0  0  0  0  0999 V2000
   -6.5846    1.9598    0.0692 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175    2.2720    0.9412 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333    2.1042   -1.2219 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.0553    2.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    0.2441    0.4518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -0.1388   -0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    0.1559   -0.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518   -0.4656   -0.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807   -2.0206    0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0064   -0.7908    0.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    0.3988    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    0.6061   -0.9641 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9236   -0.9598   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    1.0889    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -0.3181   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.2200    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    0.0636    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -0.8275   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.1848    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882   -0.4562   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370   -0.8887    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    2.0849   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -0.6504   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.1459   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -2.6730    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -1.8149    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    0.1262    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    1.5856   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    1.0763   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    0.4528   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -1.6483    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -1.4157   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578    2.0918    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    0.5308    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3422   -1.8088   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -0.2304   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    1.8613   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    1.6235    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9329    0.4946   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0561   -1.1951   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140   -1.9008    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9446   -0.9331    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    2.7204   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811    2.3613   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818    2.3223   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816   -2.7830   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -3.7432    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
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 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
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 22 48  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 1049👍, 0💬