Molecule FYI-1013338

A

Molecule Summary:

ID: FYI-1013338
Names:
InChIKey: NRCAEMWEYCTBIZ-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1[nH]2)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3

Received at FYIcenter.com on: 2024-12-10

Molecule ID: FYI-1013338 Edit

Molecule Structure InChIKey: NRCAEMWEYCTBIZ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1[nH]2)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013338
FYIcenter.com

 28 30  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
   14.0152    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7152    4.1083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    2.1959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    1.6835    0.0000 F   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
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904    7.0959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    8.4959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    7.0959    0.0000 F   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 N   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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 17  4  1  0  0  0  0
 18  2  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013338-3D
FYIcenter.com

 41 43  0     0  0  0  0  0  0999 V2000
   -4.5825    2.3004   -0.4986 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    0.4333   -1.5245 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    1.8089   -2.3374 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -3.4335    0.4472 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -3.6572    0.4502 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -3.1667    2.2895 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    3.5094    0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    1.1284   -1.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083    1.3407    1.2396 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448    0.5402    0.9009 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    2.9077    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    3.0863    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    1.5234    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -0.1980   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -0.5419    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    0.6240    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    2.6857    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    0.5690   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -1.4409    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531   -0.7342    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    1.2756    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -0.7894   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -1.0991   -2.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -1.8585    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -2.4051   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    1.2653   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -2.8934    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947   -2.7803   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066    3.2523    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    3.5730   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    4.1359    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    2.4967    2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    1.7071   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    0.7903    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -1.2459    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    2.3248   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -1.3400   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -0.8055   -3.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210   -2.1599    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -3.1418   -2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -3.8031   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 24  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 27  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 28  1  0  0  0  0
 24 39  1  0  0  0  0
 25 28  2  0  0  0  0
 25 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 605👍, 0💬