Molecule FYI-1007833

A

Molecule Summary:

ID: FYI-1007833
Names:
InChIKey: QWBAJLFDBDOPCQ-UHFFFAOYSA-N
SMILES: Clc4ccc(N1CCOCC1)c(Nc3ccnc(Nc2ccc(Br)cc2)n3)c4

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

Molecule ID: FYI-1007833 Edit

Molecule Structure InChIKey: QWBAJLFDBDOPCQ-UHFFFAOYSA-N

Molecule Structure SMILES String: Clc4ccc(N1CCOCC1)c(Nc3ccnc(Nc2ccc(Br)cc2)n3)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007833
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   12.1244    6.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 16  1  0  0  0  0
 23 22  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-1007833-3D
FYIcenter.com

 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.0590   -0.1848   -0.0431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -0.1083   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    1.1165   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    1.1654   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    0.0027    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    0.0938    0.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -0.6791   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327   -0.8775    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457    0.3816    0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797    1.1503    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088    1.3960    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -1.2463   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -2.4864    0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -3.7003   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -4.8949    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -6.0239   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -6.0044   -1.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -4.8022   -2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -4.7612   -3.5754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -3.8245   -4.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -3.5418   -5.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -2.5758   -5.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -1.9018   -5.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -0.5937   -5.8401 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -2.1823   -3.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -3.1315   -3.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -3.6623   -1.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -1.2777   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    2.0400   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    2.1546   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353   -0.1066   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -1.6567   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265   -1.4203   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069   -1.4619    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    2.1063    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.6256    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    1.9936   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    1.9612    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -2.6011    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -4.9559    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -7.0111   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -5.6767   -4.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -4.0455   -6.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -2.3507   -7.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -1.6683   -3.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -3.3362   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -2.2312   -0.0378 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 28  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 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 828👍, 0💬