Molecule FYI-1003351

A

Molecule Summary:

ID: FYI-1003351
Names:
InChIKey: CKINDLZJROPWFQ-UHFFFAOYSA-N
SMILES: CC(C)(C)c3ccc2occ(CC(=O)Nc1ccccc1F)c2c3

Received at FYIcenter.com on: 2023-06-05

Molecule ID: FYI-1003351 Edit

Molecule Structure InChIKey: CKINDLZJROPWFQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)c3ccc2occ(CC(=O)Nc1ccccc1F)c2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003351
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.0204    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2231    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    5.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    6.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    3.4122    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  2  1  0  0  0  0
  5  2  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  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 23  8  1  0  0  0  0
 24 23  2  0  0  0  0
 24  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003351-3D
FYIcenter.com

 44 46  0     0  0  0  0  0  0999 V2000
   -2.1774    2.2625   -0.8442 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -3.0690    0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -2.7705   -0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -0.5071   -0.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    2.4167   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    0.9531    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    2.7760   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935    3.2512    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    2.9874   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -1.1723   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    0.2046   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520    0.3513    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -1.7338    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -2.2399   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -1.0161    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077   -2.1679   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -3.3655    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -1.8737   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    0.1453   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    1.5335   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -0.6026    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130    2.1735    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797    0.0376    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952    1.4256    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    3.8451   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248    2.5419   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    2.2181   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    4.3270    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466    3.0404    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    3.0295    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    4.0649   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    2.5146   -2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    2.8480   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.6336   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    0.9316    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -1.4901    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -1.4208   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -3.1217   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -4.4010    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    0.1142   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640   -1.6784    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    3.2542    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455   -0.5436    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501    1.9241    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  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 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 566👍, 0💬