Molecule FYI-1003348

A

Molecule Summary:

ID: FYI-1003348
Names:
InChIKey: LWDPOONNVBXPDZ-UWVGGRQHSA-N
SMILES: C[C@H]3C[C@@H](C(=O)NC1(C#N)CC1)N(C(=O)c2cc(C(F)(F)F)nn2C)C3

Received at FYIcenter.com on: 2023-06-02

Molecule ID: FYI-1003348 Edit

Molecule Structure InChIKey: LWDPOONNVBXPDZ-UWVGGRQHSA-N

Molecule Structure SMILES String: C[C@H]3C[C@@H](C(=O)NC1(C#N)CC1)N(C(=O)c2cc(C(F)(F)F)nn2C)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003348
FYIcenter.com

 26 28  0  0  1  0  0  0  0  0999 V2000
    7.9700    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    6.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916    7.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319    8.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    9.7374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724    9.6338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8688    7.6566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8221    6.8388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    3.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3623    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14 13  1  0  0  0  0
 14  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  2  0  0  0  0
 17  4  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  3  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  2  0  0  0  0
 26 17  1  0  0  0  0
 26  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003348-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
   -2.1094   -0.0371    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -0.0451   -0.3396 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0320    1.2136   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092    0.7263    0.5405 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1896    0.8035    2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    1.6494    2.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -0.0848    2.7667 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -0.0873    4.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    0.8369    4.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    1.5509    5.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -0.3864    5.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -1.4196    4.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -0.6605    0.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -1.1927   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -0.4934   -0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -2.5895   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -3.6553   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -4.7899   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -6.1633   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -6.1630   -0.0194 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -6.6270   -2.0835 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -7.0840   -0.4695 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -4.4739   -1.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -3.1670   -1.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -2.5510   -2.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.2249    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2925    1.6042   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    1.3269    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -0.5749    2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7206    0.1262    5.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2044   -3.3346   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -2.0088   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0078   -2.0072   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  6  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  6  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  3  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 384👍, 0💬