Molecule FYI-1002477

A

Molecule Summary:

ID: FYI-1002477
Names:
InChIKey: AUHSBFHVRAYVPS-MLPAPPSSSA-N
SMILES: CC1C=CC=CC1NC(=O)/C(C#N)=C\\C3C=C2OCOC2=CC3N(=O)=O

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

Molecule ID: FYI-1002477 Edit

Molecule Structure InChIKey: AUHSBFHVRAYVPS-MLPAPPSSSA-N

Molecule Structure SMILES String: CC1C=CC=CC1NC(=O)/C(C#N)=C\C3C=C2OCOC2=CC3N(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002477
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8499    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    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
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 O   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
    0.0000    7.0000    0.0000 N   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  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 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25 11  1  0  0  0  0
 26 25  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002477-3D
FYIcenter.com

 43 45  0  0  1  0  0  0  0  0999 V2000
    3.1123   -1.4102    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -0.2884   -0.3171 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8129   -0.7167   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -0.0443   -2.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    1.1707   -2.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525    1.7178   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    1.0785   -0.4310 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7956    2.0601    0.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    1.9236    1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.0116    2.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337    2.9034    2.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    3.5634    2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664    4.1196    2.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    3.1170    4.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.5690    4.4775 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1031    1.2500    5.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    1.0628    6.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463   -0.0991    7.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    0.2610    8.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    1.6192    8.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    2.0698    7.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    3.2831    6.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    3.6394    5.3066 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1866    3.9236    4.5557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    3.0134    4.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    5.0596    4.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -2.3515    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -1.5829   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -1.1693    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -0.2167    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045   -1.6281   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477   -0.4087   -3.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    1.6294   -3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    2.6238   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    0.9083   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.7565    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    3.7689    4.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    2.3468    3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    0.4187    4.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    0.1345    9.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -0.4127    8.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    4.0165    7.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    4.5974    5.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  3  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2475👍, 0💬