Molecule FYI-1007823

A

Molecule Summary:

ID: FYI-1007823
Names:
InChIKey: RSILBCCKCONSGO-UHFFFAOYSA-N
SMILES: Clc2cc(N1CCOCC1)ccc2Nc4ccnc(Nc3ccc(Br)cc3)n4

Received at FYIcenter.com on: 2024-03-18

Molecule ID: FYI-1007823 Edit

Molecule Structure InChIKey: RSILBCCKCONSGO-UHFFFAOYSA-N

Molecule Structure SMILES String: Clc2cc(N1CCOCC1)ccc2Nc4ccnc(Nc3ccc(Br)cc3)n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007823
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4871    6.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 N   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
    2.4249    2.8000    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
    4.8498    2.8000    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
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   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
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 O   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 C   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  3  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
  7  2  1  0  0  0  0
  8  5  1  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 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007823-3D
FYIcenter.com

 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.0546    0.4179    0.6173 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858    0.1769    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.3288    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    1.2625   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    2.3912   -0.1482 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    3.6485   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    4.2979   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    4.4852   -0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    3.2219   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760    2.5443    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -0.0154   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -1.1709   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -1.0921    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -2.3230    0.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -2.5838   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -3.6656   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -3.9165   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -3.1983   -1.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -2.1896   -2.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055   -1.4318   -3.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -1.8794   -4.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637   -0.9716   -5.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2108   -1.4160   -6.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628   -2.7712   -6.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4341   -3.3845   -7.7270 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681   -3.6842   -5.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -3.2355   -4.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -1.8574   -1.5773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    2.2947    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    4.3181    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    3.4883   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    5.2794   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    3.6828   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076    3.4139    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546    2.5786   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.1832    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000    1.5981    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.1359   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -2.1409   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -2.6040    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536   -4.2785    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405   -4.7240   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -0.6831   -3.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555    0.0844   -4.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403   -0.7019   -6.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936   -4.7431   -5.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -3.9658   -4.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  2  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 147👍, 0💬