Molecule FYI-1003881

A

Molecule Summary:

ID: FYI-1003881
Names:
InChIKey: KVDJTXBXMWJJEF-UHFFFAOYSA-N
SMILES: O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c2ccccc2C(F)(F)F

Received at FYIcenter.com on: 2023-08-03

Molecule ID: FYI-1003881 Edit

Molecule Structure InChIKey: KVDJTXBXMWJJEF-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c2ccccc2C(F)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1003881
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
   11.4244    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   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
    4.8498    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.8876    0.0000 F   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
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    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  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  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 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  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
 23 14  1  0  0  0  0
 24 13  2  0  0  0  0
 25  9  1  0  0  0  0
 26 25  2  0  0  0  0
 26  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003881-3D
FYIcenter.com

 37 38  0     0  0  0  0  0  0999 V2000
    3.1777    3.4373   -0.6928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    0.1297   -1.8576 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319    1.4330   -0.2026 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049    1.1051   -1.8102 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195   -1.0215   -1.2968 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -2.0677    0.5692 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -2.5243   -1.1787 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    1.5063    1.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    1.1851    0.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223    0.1352    1.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    2.3674    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571    2.4488    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889    1.3923    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -0.5234    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    0.7924    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -0.6925   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    1.8130   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312   -0.4499   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.8634   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -1.6254    1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -1.9635   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -0.7600    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217    0.4705   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -2.8964    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -3.0654    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -1.4893   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    3.3645    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    2.0406    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    3.1992    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    2.7487   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    0.5492   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    1.1487   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -1.5067    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9927   -2.1185   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -1.7682    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -3.7545    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -4.0551   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7 26  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 24 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2816👍, 0💬