Molecule Editor

Molecule ID: FYI-1014510 Edit

Molecule Structure InChIKey: PTORCHCLFMJDLP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C2NC(c1ccc(Br)s1)Nc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1014510
FYIcenter.com

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.6403    2.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527    3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651    2.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527    5.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651    5.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651    7.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527    7.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    7.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    5.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.5702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  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  8  2  0  0  0  0
  9  4  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 11 12  2  0  0  0  0
 10 16  1  0  0  0  0
  9 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014510-3D
FYIcenter.com

 26 28  0     1  0  0  0  0  0999 V2000
    6.2153    0.4577    0.3804 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    0.1444    1.2542 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -2.7815   -0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    0.9580    0.0988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -1.4353    0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -0.1574    0.5695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6948    0.8121    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -0.4564    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.0116    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -1.6654    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218    1.9408   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -0.5934   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    0.0172   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    1.8080   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920    0.5427   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115    0.1692   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    0.2510    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -0.1634    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    1.8960    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -2.2465    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    2.9383   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583   -1.5722   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -0.0666   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    2.6932   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5724    0.4409   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    0.2153   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
M  END
$$$$