Molecule FYI-1006034

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A

Molecule Summary:

ID: FYI-1006034
Names:
InChIKey: BITXKWBMMJKWBD-BQYQJAHWSA-N
SMILES: NC(=O)c2ccc(NC(=O)/C=C/c1ccco1)cc2

Received at FYIcenter.com on: 2023-11-24

Molecule ID: FYI-1006034 Edit

Molecule Structure InChIKey: BITXKWBMMJKWBD-BQYQJAHWSA-N

Molecule Structure SMILES String: NC(=O)c2ccc(NC(=O)/C=C/c1ccco1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006034
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
   13.1277    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0584    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    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
    8.4871    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   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
   12.1910    3.6306    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 18 17  2  0  0  0  0
 18 10  1  0  0  0  0
 19  4  1  0  0  0  0
 19  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006034-3D
FYIcenter.com

 31 32  0     0  0  0  0  0  0999 V2000
    4.9859   -1.0942    0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    1.6451    0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779   -0.9308   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120   -0.5685    0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252    1.3484   -0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.4142    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.1071   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    0.8632    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.5380   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    1.0167    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -1.3845   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    0.4335    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    0.2057   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -0.1440    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    0.6669    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    0.0526   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    1.0029   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865    0.1049   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433   -1.1585    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    1.7797    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -2.5395   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    2.0362    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -2.2753   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -1.5344    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -1.2238    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    1.7459    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    2.0828   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9391    0.3478   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644   -2.1533    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807    2.2011   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311    1.4866   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
$$$$

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2023-12-01, 319👍, 0💬