Molecule FYI-1014071

A

Molecule Summary:

ID: FYI-1014071
Names:
InChIKey: BOFQWVMAQOTZIW-UHFFFAOYSA-N
SMILES: O=C(O)c4ccc(n2nc(c1ccccc1O)nc2c3ccccc3O)cc4

Received at FYIcenter.com on: 2025-02-27

Molecule ID: FYI-1014071 Edit

Molecule Structure InChIKey: BOFQWVMAQOTZIW-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c4ccc(n2nc(c1ccccc1O)nc2c3ccccc3O)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1014071
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    2.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2919    2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2919    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3981    0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044    2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3981    2.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    2.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7020    4.4443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    4.1788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    5.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5972    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3189    0.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3885    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246    9.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243   10.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2544    9.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 26  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 13  2  0  0  0  0
 15  7  1  0  0  0  0
 16 18  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  4 24  1  0  0  0  0
  8 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014071-3D
FYIcenter.com

 43 46  0     0  0  0  0  0  0999 V2000
    0.4045   -2.0953    2.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.1419   -1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    3.4014    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    1.5825   -0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    0.3496   -0.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    1.2159   -0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -0.9507    0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -0.9359   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    0.8035   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -2.0967    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    0.3783   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276    0.8357   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.0232   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    2.0322    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -2.6401    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -2.6746   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475    0.0657   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    0.4780   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    2.4871    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    1.7099   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239    2.0675    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -3.7615    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -3.7958   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -4.3391   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2137    2.1852   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -0.8512   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3432   -2.2753   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -0.1258   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    3.4510    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1887   -1.3380    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2908    3.7131    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 41  1  0  0  0  0
  2 17  1  0  0  0  0
  2 42  1  0  0  0  0
  3 28  1  0  0  0  0
  3 43  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  2  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 31  1  0  0  0  0
 17 25  2  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 26  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-03-12, 823👍, 0💬