Molecule FYI-1007805

A

Molecule Summary:

ID: FYI-1007805
Names:
InChIKey: VAFLHHMHKPGPTC-UHFFFAOYSA-N
SMILES: O=[N+](O)c4ccc(Nc3nccc(Nc2ccc(N1CCOCC1)cc2)n3)cc4

Received at FYIcenter.com on: 2024-03-17

Molecule ID: FYI-1007805 Edit

Molecule Structure InChIKey: VAFLHHMHKPGPTC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=[N+](O)c4ccc(Nc3nccc(Nc2ccc(N1CCOCC1)cc2)n3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007805
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    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
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    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
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  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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 17 15  1  0  0  0  0
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 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007805-3D
FYIcenter.com

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.0098    6.0120    4.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    5.7324    5.6173 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2933    6.7299    6.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    4.3991    6.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    3.4335    5.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    2.1697    5.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    1.8596    7.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770    0.6107    7.6849 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -0.1223    7.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    0.5279    6.9016 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2795   -0.2084    6.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -1.5725    6.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628   -2.1690    7.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -3.5743    7.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -4.3344    8.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -5.6281    7.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -6.4026    8.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -5.9204    9.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -6.6609   10.7863 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -8.1263   10.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -8.7021   10.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -8.1334   11.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -6.7077   11.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9583   -3.8543    9.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -1.4504    7.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    2.8100    7.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    4.0840    7.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2050   -0.0407    7.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2305   -4.9609   11.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -4.2201   11.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -2.8709    9.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    2.5805    8.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484    4.8235    8.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  2  0  0  0  0
  5  6  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
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  9 27  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 12 13  2  0  0  0  0
 12 35  1  0  0  0  0
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 18 25  2  0  0  0  0
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 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 1158👍, 0💬