Molecule FYI-1016764

A

Molecule Summary:

ID: FYI-1016764
Names:
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
SMILES: CN(C)C(=O)COC(=O)Cc2ccc(OC(=O)c1ccc(/N=C(N)\\N)cc1)cc2

Received at FYIcenter.com on: 2026-03-06

Molecule ID: FYI-1016764 Edit

Molecule Structure InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)C(=O)COC(=O)Cc2ccc(OC(=O)c1ccc(/N=C(N)\N)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1016764
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
   20.6114    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  2  1  0  0  0  0
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  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
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 16 11  1  0  0  0  0
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 19 18  2  0  0  0  0
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 23 22  2  0  0  0  0
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 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016764-3D
FYIcenter.com

 51 52  0     0  0  0  0  0  0999 V2000
   -5.7363    0.4781   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.0985    0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411   -0.8032    0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2885    0.9074   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -1.1992    0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9487   -1.3103   -0.0968 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836   -0.4047    0.5275 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -0.7424   -1.8539 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1308   -0.6390   -0.5722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    1.4673   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    1.6008   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    1.2515   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119    1.5592    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    1.2197    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.1277   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    1.4354    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    0.2794   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5468   -0.6717    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -0.2614    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038   -0.2845   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -0.2103    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    0.9102    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -1.4809    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870   -0.3570    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9428   -1.5287    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6499   -2.7309    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3632   -0.9874   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568   -0.5861   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101    2.2738    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    2.0484   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    1.1760   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8937   -1.3300    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578   -0.8768   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487   -0.7281   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6632   -0.7780   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6515   -0.5391    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 20  1  0  0  0  0
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  7 24  1  0  0  0  0
  7 29  2  0  0  0  0
  8 29  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 29  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
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 11 31  1  0  0  0  0
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 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
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 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
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 25 40  1  0  0  0  0
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 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2026-03-22, 462👍, 0💬