Molecule FYI-1000329

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Molecule Summary:

ID: FYI-1000329
SMILES: CCOC(=O)[C@@](C)(c1cc(cc(c1)F)F)NCC#C

Received at FYIcenter.com on: 2021-04-05

Molecule ID: FYI-1000329 Edit

Molecule Structure SMILES String: CCOC(=O)[C@@](C)(c1cc(cc(c1)F)F)NCC#C

Download SDF Download SVG Structure in 2D SDF:

FYI-1000329
FYIcenter.com

 19 19  0  0  1  0  0  0  0  0999 V2000
    2.4522    8.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    7.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    6.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    4.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    4.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    2.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    3.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303    2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303    3.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    4.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564    4.2472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    4.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4158    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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  6  8  1  1  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000329-3D
FYIcenter.com

 34 34  0  0  1  0  0  0  0  0999 V2000
    3.8681    2.4823   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    1.3315   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    1.4190    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    0.8624    1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843   -0.0290    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839    1.5690    2.6875 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2403    3.0252    2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    0.7809    3.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.6162    3.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -1.3381    5.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -0.7182    6.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    0.6578    6.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    1.4014    5.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991    1.2799    7.5082 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743   -2.6653    4.9501 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    1.6002    2.7558 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889    2.2805    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4065    2.2678    1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    2.2570    1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    2.4818   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    2.4268   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.4396   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    0.3627   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    1.4326   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    3.0453    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    3.5476    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326    3.6332    3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468   -1.1829    2.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -1.2875    7.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    2.4666    5.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    0.6316    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068    3.3376    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.8298    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7717    2.2465    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  3  0  0  0  0
 19 34  1  0  0  0  0
M  END
$$$$

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2022-07-26, 3396👍, 0💬