Molecule FYI-1002302

A

Molecule Summary:

ID: FYI-1002302
Names:
InChIKey: WWBYDEQHYAEHLT-UHFFFAOYSA-N
SMILES: CC(=O)CC(c1ccc(N(=O)=O)cc1)c3c(O)oc2ccccc2c3=O

Received at FYIcenter.com on: 2023-02-23

Molecule ID: FYI-1002302 Edit

Molecule Structure InChIKey: WWBYDEQHYAEHLT-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)CC(c1ccc(N(=O)=O)cc1)c3c(O)oc2ccccc2c3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002302
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1999    0.0000 O   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 O   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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    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
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  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
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 24 15  1  0  0  0  0
 25 24  2  0  0  0  0
 26 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002302-3D
FYIcenter.com

 41 43  0     1  0  0  0  0  0999 V2000
    2.8112   -0.4602    1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -1.7449    2.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.2063   -2.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -3.1961   -1.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9837    3.0077   -0.6204 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6905    2.8191    1.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    2.5098    0.3712 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2602   -1.3084   -0.5190 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0639   -0.7987   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -2.6847    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -0.2889   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387    0.0074   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -0.9882    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    0.5578   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    0.2613   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    0.0542    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   -3.3354   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.2937    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    1.1958   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    0.9885    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    1.5593    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    1.3338   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -4.2167    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581    0.8044    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271    1.8438   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    1.5795    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -1.4942   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -3.3931   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -2.6124    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -0.0141   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -0.3778    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    1.6193   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    1.2459    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    1.5506   -2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -3.6185    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -5.0141    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558   -4.6665   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    0.6027    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448    2.4477   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    1.9776    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -1.7235    2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 41  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  2  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 25  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-17, 1665👍, 0💬