Molecule FYI-1005647

A

Molecule Summary:

ID: FYI-1005647
Names:
InChIKey: TUYSMSDXEIKQBD-UHFFFAOYSA-N
SMILES: Cc1ccccc1C(=O)C6C3c2cccc(Br)c2C=CN3C(C(=O)c4ccccc4C)C7c5cccc(Br)c5C=CN67

Received at FYIcenter.com on: 2023-11-08

Molecule ID: FYI-1005647 Edit

Molecule Structure InChIKey: TUYSMSDXEIKQBD-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1ccccc1C(=O)C6C3c2cccc(Br)c2C=CN3C(C(=O)c4ccccc4C)C7c5cccc(Br)c5C=CN67

Download SDF Download SVG Structure in 2D SDF:

FYI-1005647
FYIcenter.com

 42 48  0  0  0  0  0  0  0  0999 V2000
   10.9120    8.4000    0.0000 C   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
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    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
    8.4871    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   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
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 Br  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
    3.6373    2.8000    0.0000 O   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
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    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  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 10  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 27  1  0  0  0  0
 33 32  1  0  0  0  0
 34 22  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 37  1  0  0  0  0
 40 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 42 36  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005647-3D
FYIcenter.com

 70 76  0  0  1  0  0  0  0  0999 V2000
    6.4946   -7.2732    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443   -7.3787    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7405   -8.1411    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1218   -8.2503    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292   -7.6217    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413   -6.8806   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538   -6.7872   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8629   -6.0057   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4415   -5.0221   -2.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -6.5343   -2.1409 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4665   -7.8784   -2.9318 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5516   -8.3527   -3.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8813   -7.8812   -3.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9211   -8.6212   -4.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6384   -9.8431   -5.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186  -10.2953   -5.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0169  -11.9699   -6.1091 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2790   -9.5522   -4.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818  -10.0466   -4.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638   -9.0781   -4.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142   -8.2972   -3.3430 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059   -7.2298   -3.1529 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4758   -7.7309   -3.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -8.4175   -2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -7.3127   -4.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -6.4824   -5.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687   -5.9307   -6.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -6.2037   -7.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -7.1040   -6.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -7.6950   -5.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -8.7880   -4.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643   -6.2549   -1.8558 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3489   -5.0023   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -3.9133   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -2.5891   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -2.4053   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -3.4982   -2.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -3.8963   -1.9762 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -4.5332   -2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -4.2617   -3.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -4.6905   -3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4066   -5.5594   -2.3471 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767   -7.3404    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -8.0949    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719   -6.3062    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2828   -8.6367    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028   -8.8335    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8030   -7.6913    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4700   -6.4087   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047   -6.9412   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715   -8.6204   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1737   -6.9532   -3.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9437   -8.2712   -4.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536  -10.4405   -5.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977  -10.9125   -4.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318   -8.3377   -5.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -6.6360   -4.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -6.2257   -5.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -5.2710   -7.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -5.7503   -7.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -7.3629   -6.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -8.9630   -4.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630   -8.5372   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -9.7266   -4.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964   -6.8503   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -4.0181   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -1.7250   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -1.4772   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -3.7255   -4.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157   -4.5207   -4.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 46  1  0  0  0  0
  4  5  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  2  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 42  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 52  1  0  0  0  0
 14 15  1  0  0  0  0
 14 53  1  0  0  0  0
 15 16  2  0  0  0  0
 15 54  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  2  0  0  0  0
 28 60  1  0  0  0  0
 29 30  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 42  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  2  0  0  0  0
 34 35  2  0  0  0  0
 34 66  1  0  0  0  0
 35 36  1  0  0  0  0
 35 67  1  0  0  0  0
 36 37  2  0  0  0  0
 36 68  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 69  1  0  0  0  0
 41 42  1  0  0  0  0
 41 70  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 2381👍, 0💬