Molecule FYI-1012465

A

Molecule Summary:

ID: FYI-1012465
Names:
InChIKey: QBAZCJDJARRKCA-UHFFFAOYSA-N
SMILES: C=C2CC=C(C(=O)C(=O)NCc1ccc(CCCC)cc1C(=C)NCC(F)F)CC2

Received at FYIcenter.com on: 2024-09-06

Molecule ID: FYI-1012465 Edit

Molecule Structure InChIKey: QBAZCJDJARRKCA-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C2CC=C(C(=O)C(=O)NCc1ccc(CCCC)cc1C(=C)NCC(F)F)CC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1012465
FYIcenter.com

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.9741    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   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  2  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
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  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  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012465-3D
FYIcenter.com

 60 61  0  0  0  0  0  0  0  0999 V2000
    4.1407   -0.6669   -5.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    0.1922   -5.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    1.6755   -5.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    2.5024   -4.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    2.0517   -3.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    2.9974   -2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.1267   -2.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628    2.4828   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435    1.9357   -0.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9216    2.6793   -1.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    2.3172    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0481    2.0529    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9340    3.1351    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    2.9392    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8524    1.6527    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3401    1.4118    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0072    1.9110    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4644    1.2482    2.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1859    1.7627    4.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9764    0.5793   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5815    0.7627   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693   -0.4392   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5385   -0.7238   -1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079   -1.2187    0.5955 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5902   -2.6819    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5339   -3.2185    2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2835   -3.0460    2.5623 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7677   -4.5569    2.0596 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    0.6389   -2.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431   -0.3544   -3.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -0.3248   -6.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588   -1.7400   -5.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    2.0380   -5.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    1.8572   -6.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    3.5466   -4.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    3.3741   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.4605    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4100    3.1520    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5472    4.1453    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9699    3.8005    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8136    1.9050   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5533    0.3410    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9068    2.9996    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0831    1.7041    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5856    0.1606    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3936    1.4514    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2563    1.5381    3.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7795    1.2934    4.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0671    2.8467    4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3776   -0.4299   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991   -0.0832   -2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9861   -1.6107   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449   -0.9946    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5606   -2.9513    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8149   -3.1700    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2551   -2.7277    2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    0.6424   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    0.2409   -2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   -0.9619   -3.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -1.0494   -4.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-28, 683👍, 0💬