Molecule FYI-1002968

A

Molecule Summary:

ID: FYI-1002968
Names:
InChIKey: WWMBWXLCJXGLSD-UHFFFAOYSA-N
SMILES: COc2cccc3c(=O)c(C(F)(F)F)c(N1CCOCC1)c(=O)c23

Received at FYIcenter.com on: 2023-05-02

Molecule ID: FYI-1002968 Edit

Molecule Structure InChIKey: WWMBWXLCJXGLSD-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cccc3c(=O)c(C(F)(F)F)c(N1CCOCC1)c(=O)c23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002968
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    1.2124    2.1000    0.0000 C   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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    7.2746    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002968-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.1689    0.9480   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -0.2067   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -1.1030    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993   -0.6689    1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206   -1.5762    2.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860   -2.9214    2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -3.3648    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -4.7922    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170   -5.4913    2.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   -5.3268    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943   -6.8131    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -7.4997    1.0188 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -7.2591    0.8760 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -7.2732   -0.9186 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -4.5099   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -4.9697   -1.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -4.7341   -2.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -4.0576   -3.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -4.8087   -2.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -4.9122   -1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -5.6378   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506   -3.0097   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -2.2748   -1.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -2.4728    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    1.4208   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.6812   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696    1.6779    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    0.3833    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -1.2336    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -3.6266    2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -5.7158   -3.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -4.1476   -3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -4.0018   -4.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -3.0373   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -5.4708   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   -3.9078   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -6.6692   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062   -5.6677    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4 28  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 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  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 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
$$$$

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2023-05-31, 1555👍, 0💬