Molecule FYI-1013040

A

Molecule Summary:

ID: FYI-1013040
Names:
InChIKey: IRQLPHKNXQLEGF-UHFFFAOYSA-N
SMILES: N#Cc2c(SCc1nnn[nH]1)[nH]c(=O)c(F)c2C(F)(F)F

Received at FYIcenter.com on: 2024-11-09

Molecule ID: FYI-1013040 Edit

Molecule Structure InChIKey: IRQLPHKNXQLEGF-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc2c(SCc1nnn[nH]1)[nH]c(=O)c(F)c2C(F)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1013040
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4209    4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    3.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    3.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    4.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    5.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    7.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    2.8456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    3.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    5.6409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189    1.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9861    1.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6849    2.3755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7496    3.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5444    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.4480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1468    0.0000 F   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  3  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013040-3D
FYIcenter.com

 25 26  0     0  0  0  0  0  0999 V2000
    1.5959   -0.3281    1.1525 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -1.5632   -0.4911 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    2.4140   -0.1516 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    1.1325   -1.5903 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    1.1449    0.4964 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590   -3.4599    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -1.8788    0.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -1.0975   -0.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    1.1046   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975   -0.4168   -0.3370 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    0.8917   -0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    2.9268    0.5780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    0.1040   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -0.5620    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    0.4379    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -1.1839   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086   -2.2879    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    1.2110   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -0.2982   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -0.1024   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.8113    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524   -2.5856    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    0.5192   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -1.2351   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -0.8655   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  2  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 12 21  3  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-11-23, 1128👍, 0💬