Molecule FYI-1002593

A

Molecule Summary:

ID: FYI-1002593
Names:
InChIKey: FOOOWGROAOZUKP-DOHCRASPSA-N
SMILES: COC(=O)[C@H]2OC(C=O)=C(Cl)N(c1ccc(I)cc1)[C@@H]2/C(C)=C/c3ccccc3

Received at FYIcenter.com on: 2023-04-11

Molecule ID: FYI-1002593 Edit

Molecule Structure InChIKey: FOOOWGROAOZUKP-DOHCRASPSA-N

Molecule Structure SMILES String: COC(=O)[C@H]2OC(C=O)=C(Cl)N(c1ccc(I)cc1)[C@@H]2/C(C)=C/c3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002593
FYIcenter.com

 29 31  0  0  1  0  0  0  0  0999 V2000
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7000    0.0000 O   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
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    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
    3.6374    5.6000    0.0000 N   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    5.6000    0.0000 C   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
    7.2747    3.5000    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
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   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
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   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  3  1  6  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  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  2  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
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  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
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27  8  1  0  0  0  0
 28  7  1  0  0  0  0
 29 28  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002593-3D
FYIcenter.com

 48 50  0  0  1  0  0  0  0  0999 V2000
    1.0915    0.0994   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    0.0618   -0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.9110   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -1.6364   -1.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -0.9604   -0.7786 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9765   -2.2907   -1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9000   -2.5196   -2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538   -3.9500   -2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -4.7934   -1.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662   -1.5557   -2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7033   -1.8741   -3.9245 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9666   -0.2111   -2.7837 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    0.7369   -3.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    0.3508   -5.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754    1.2897   -6.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812    2.6505   -5.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    4.0456   -7.5067 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    3.0750   -4.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    2.1275   -3.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    0.2091   -1.5890 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9818    1.1108   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    0.9402   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    2.0993    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609    3.1798    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114    4.3888    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7877    5.4586    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1134    5.3260    2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653    4.1232    2.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895    3.0484    2.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    0.8783    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -0.8572    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    0.3497   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -0.8243    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674   -4.2177   -2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495   -0.6962   -5.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259    0.9360   -7.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    4.1322   -4.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508    2.5325   -2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    0.8175   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579    0.1225   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    0.7169    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931    1.8498   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    2.2118   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9540    4.5045   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780    6.3934    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5592    6.1616    2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176    4.0269    3.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    2.1199    2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 40  1  0  0  0  0
 22 41  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  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-17, 2064👍, 0💬