Molecule FYI-1007572

A

Molecule Summary:

ID: FYI-1007572
Names:
InChIKey: YXOXHAUUTIOBDA-UHFFFAOYSA-N
SMILES: CCOc3cc2ncnc(Nc1cccc(Br)c1)c2cc3OCC

Received at FYIcenter.com on: 2024-03-04

Molecule ID: FYI-1007572 Edit

Molecule Structure InChIKey: YXOXHAUUTIOBDA-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOc3cc2ncnc(Nc1cccc(Br)c1)c2cc3OCC

Download SDF Download SVG Structure in 2D SDF:

FYI-1007572
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   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
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  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
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  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  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  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 19  6  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21  4  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007572-3D
FYIcenter.com

 42 44  0     0  0  0  0  0  0999 V2000
    5.6687   -0.4342   -2.6701 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    1.9284    0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602   -0.3367    0.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    0.2543    0.8243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -3.0396    0.1353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -2.0605    0.4741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -0.6753    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -1.8285    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    0.7046    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    0.5856    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -0.4298    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -0.8633    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -1.6804    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    0.5369    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    2.9306   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -3.0897    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407   -0.7659   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0060   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906    1.3505    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911    3.8685   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4085    0.0229   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    0.2862   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.6308    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387    1.0987   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    1.4825    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -2.5640   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    0.8662    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    3.4871    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    2.4816   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489   -0.6095   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3749   -1.8336   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -4.0680    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -0.6172   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    1.7716    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    4.6590   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522    3.3208   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125    4.3287    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8875   -0.2899   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1162   -0.1138   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903    1.0944   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    2.2632    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676    1.3268   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-17, 176👍, 0💬