Molecule FYI-1002623

A

Molecule Summary:

ID: FYI-1002623
Names:
InChIKey: JAEDVMXNJITEOI-GFCCVEGCSA-N
SMILES: COCCC(=O)N1CCC[C@@H]1c3cc(C(F)(F)F)c2c(O)nc(N)nc2c3

Received at FYIcenter.com on: 2023-04-15

Molecule ID: FYI-1002623 Edit

Molecule Structure InChIKey: JAEDVMXNJITEOI-GFCCVEGCSA-N

Molecule Structure SMILES String: COCCC(=O)N1CCC[C@@H]1c3cc(C(F)(F)F)c2c(O)nc(N)nc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002623
FYIcenter.com

 27 29  0  0  1  0  0  0  0  0999 V2000
    8.2779    8.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    7.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    9.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    7.3741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    7.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    5.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375    1.0783    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    1.6604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    0.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8536    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1851    4.4692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132    4.9735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    4.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    5.4776    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  5  1  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 10  1  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  2  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 15  1  0  0  0  0
 19 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 25  1  0  0  0  0
 26 19  1  0  0  0  0
 27 26  2  0  0  0  0
 27 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002623-3D
FYIcenter.com

 46 48  0     1  0  0  0  0  0999 V2000
   -3.3962   -0.9120    2.4316 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -1.8541    0.6429 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -2.8524    1.8065 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -0.2553    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    2.0858    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985    0.6071    0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -1.0465   -0.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    2.0935   -1.4143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    2.3006   -0.5525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    3.9761   -1.8661 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -1.8976   -0.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5759   -2.7828   -1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -1.9152   -2.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115   -1.1666   -2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -1.1281   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -0.3336    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -1.6751    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    0.1253   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085    0.3793    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.9726    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    0.8380   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    0.2817   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953    1.1088    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257   -1.6329    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    1.0632    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    2.7558   -1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    2.8095    2.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -2.5056    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -3.1262   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -3.6688   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -2.5002   -3.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -1.2124   -3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393   -1.7447   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337   -0.1828   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -2.6537    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4192    1.1001   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -0.3461   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    1.6056    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620    0.4081    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    2.4948   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968    4.5680   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    4.3216   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    3.3416    2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    2.1360    3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    3.5430    3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  2  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 25  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 26  1  0  0  0  0
  8 41  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  2  0  0  0  0
 10 26  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
$$$$

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2023-04-17, 386👍, 0💬