Molecule FYI-1013390

A

Molecule Summary:

ID: FYI-1013390
Names:
InChIKey: KTZZMSXXEUECGZ-UHFFFAOYSA-N
SMILES: O=C(CCc2cc1ccccc1[nH]2)Nc3ccc(F)cc3

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013390 Edit

Molecule Structure InChIKey: KTZZMSXXEUECGZ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2cc1ccccc1[nH]2)Nc3ccc(F)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013390
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  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 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013390-3D
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.1938    0.5399    0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -0.0394   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -0.8666    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -1.4086    2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -2.1777    3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -3.5150    3.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -3.7336    4.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -4.8649    5.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -4.7273    6.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -3.4874    7.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -2.3504    6.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -2.5065    5.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -1.5834    4.3287 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -0.0016   -1.2111 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    0.7273   -2.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    1.7653   -2.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    2.4203   -3.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    2.0393   -4.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    2.6488   -5.8459 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    1.0323   -4.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    0.3848   -3.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -0.2140    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -1.6939    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -2.0618    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962   -0.5925    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -4.2637    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -5.8347    4.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921   -5.5981    6.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2512   -3.4015    8.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804   -1.3884    6.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -0.6093    4.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856   -0.6535   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    2.0970   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    3.2193   -3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    0.7504   -5.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -0.4085   -3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 1416👍, 0💬