Molecule FYI-1006533

A

Molecule Summary:

ID: FYI-1006533
Names:
InChIKey: QASPUYDAVMMYEJ-UHFFFAOYSA-N
SMILES: CN2C(N(=O)=O)=C(NCc1ccc(Cl)cc1)CC24OC(=O)c3ccccc34

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

Molecule ID: FYI-1006533 Edit

Molecule Structure InChIKey: QASPUYDAVMMYEJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CN2C(N(=O)=O)=C(NCc1ccc(Cl)cc1)CC24OC(=O)c3ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006533
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   12.9186    4.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4272    4.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.7967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    6.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    5.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    6.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    5.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1904    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7577    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6946    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0639    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4965    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598    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
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 20 14  1  0  0  0  0
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 21  4  1  0  0  0  0
 22  4  1  0  0  0  0
 23 22  2  0  0  0  0
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 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-1006533-3D
FYIcenter.com

 43 46  0  0  1  0  0  0  0  0999 V2000
    1.2294    0.8798   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    1.2023   -1.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894    1.5999   -2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    2.0183   -3.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    2.5493   -2.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692    1.6341   -4.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    0.5149   -3.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.1512   -4.9131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    0.3673   -5.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -0.6828   -7.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -1.9412   -6.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -2.9197   -7.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -2.6481   -9.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -3.8627  -10.1958 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.4024   -9.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -0.4271   -8.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -0.5839   -2.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.1268   -1.2285 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4616    1.1369   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    1.1692   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    2.0321    0.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5132   -0.2501   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7649   -0.0654   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3458    0.4226   -5.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    1.3619   -6.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6841   -0.2196   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5761   -3.8651   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -2.7401   -0.9424 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 16  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  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  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
$$$$

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2024-01-10, 1489👍, 0💬