Molecule FYI-1006535

A

Molecule Summary:

ID: FYI-1006535
Names:
InChIKey: ATPLNKJDNMBYKG-UHFFFAOYSA-N
SMILES: CN2C(N(=O)=O)=C(NCc1ccccc1Cl)CC24OC(=O)c3ccccc34

Received at FYIcenter.com on: 2024-01-01

Molecule ID: FYI-1006535 Edit

Molecule Structure InChIKey: ATPLNKJDNMBYKG-UHFFFAOYSA-N

Molecule Structure SMILES String: CN2C(N(=O)=O)=C(NCc1ccccc1Cl)CC24OC(=O)c3ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006535
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.7062    4.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4937    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147    4.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    4.7968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    6.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    5.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    6.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    5.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.9779    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4821    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8515    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2841    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3473    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 12 11  1  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  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
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 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 21  4  1  0  0  0  0
 22  4  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
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 27  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006535-3D
FYIcenter.com

 43 46  0  0  1  0  0  0  0  0999 V2000
    1.8105   -0.5432    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -1.7234   -0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -2.3603   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359   -3.4708   -0.8639 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834   -3.4536    0.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -4.3486   -1.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -2.0200   -2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188   -2.6694   -3.7090 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -2.3029   -4.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836   -2.4446   -5.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819   -3.6863   -6.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268   -3.8404   -7.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -2.7640   -8.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111   -1.5408   -8.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652   -1.3824   -6.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    0.1589   -5.9946 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -0.8287   -2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -0.8245   -1.0782 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7730   -0.4394    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -1.6145    1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931   -1.4777    2.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -2.8674    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -4.1634    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3542   -0.9733    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -0.3279   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -3.6755   -3.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225   -2.9785   -4.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511   -1.2962   -4.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3831   -0.9122   -3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6280   -4.6101    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1450   -5.1823   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -2.8887   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  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
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 179👍, 0💬