Molecule FYI-1002926

A

Molecule Summary:

ID: FYI-1002926
Names:
InChIKey: ZVQOOHYFBIDMTQ-UHFFFAOYSA-N
SMILES: CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N

Received at FYIcenter.com on: 2023-04-27

Molecule ID: FYI-1002926 Edit

Molecule Structure InChIKey: ZVQOOHYFBIDMTQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N

Download SDF Download SVG Structure in 2D SDF:

FYI-1002926
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    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
    1.2124    3.5000    0.0000 N   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
    3.6373    3.5000    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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.9124    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  3  2  0  0  0  0
  5  4  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
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  3  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002926-3D
FYIcenter.com

 28 28  0     1  0  0  0  0  0999 V2000
   -3.0113   -0.2027   -0.3230 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.9173    0.3120   -1.4048 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    0.7698    0.6871 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -1.2698    0.0835 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    0.1956   -1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -1.5995    0.2674 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.0269    1.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -2.6394   -0.0421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    0.9650    0.6819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6536    0.7312    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    2.3879    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029    0.1818    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.9844   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795    0.2577    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    0.7596   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    0.2848    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    0.0319   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -2.1772    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    0.7170    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733    2.6512   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    2.5445    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    3.1065    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3348   -0.5969   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282    0.1980    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747    1.1414   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    1.3915   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    0.0420    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.9639   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8 18  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 2122👍, 0💬