Molecule FYI-1002543

A

Molecule Summary:

ID: FYI-1002543
Names:
InChIKey: LJPIDCWCERUOAO-UHFFFAOYSA-N
SMILES: O=C(Nc1ccccc1c3nc2ccccc2o3)c4ccc(Br)s4

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002543 Edit

Molecule Structure InChIKey: LJPIDCWCERUOAO-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1ccccc1c3nc2ccccc2o3)c4ccc(Br)s4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002543
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.2779    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328    3.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981    3.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    8.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.5869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    3.0168    0.0000 Br  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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 15  7  1  0  0  0  0
 16  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002543-3D
FYIcenter.com

 35 38  0     0  0  0  0  0  0999 V2000
   -3.5434    4.4868   -0.1148 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    1.5821   -0.0386 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.4640   -0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -2.1469   -0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -1.0683    0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    0.5011    0.6404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -1.9218    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -2.1396    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -0.5964    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    0.8582   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    1.4453    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -3.0196    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -3.4384   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -4.3184    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403    1.5289   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    2.8137    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -4.5278   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -1.1087   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    2.8932   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    3.5251    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    0.2077   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536    0.4574   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973    1.8610   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284    2.5895   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -2.8919    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -3.7024   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -0.1412    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -5.1669    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    1.0309   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    3.3133    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -5.5399   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    3.4755   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    4.5873    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3301   -0.2964   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7847    2.3042   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 475👍, 0💬