Molecule FYI-1003629

A

Molecule Summary:

ID: FYI-1003629
Names:
InChIKey: MAYDHTMNDDNOQD-UHFFFAOYSA-N
SMILES: CCN3CCN(Cc2nnc(c1cc(N(=O)=O)cc(N(=O)=O)c1)o2)CC3

Received at FYIcenter.com on: 2023-07-13

Molecule ID: FYI-1003629 Edit

Molecule Structure InChIKey: MAYDHTMNDDNOQD-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN3CCN(Cc2nnc(c1cc(N(=O)=O)cc(N(=O)=O)c1)o2)CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003629
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.4641    6.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641    7.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515    5.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515    8.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0390    6.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0390    7.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514    4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514   10.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0390    3.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926    2.3305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599    4.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5232    2.0395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3924    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388   10.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    6.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    7.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
  7  9  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 13 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
  8 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003629-3D
FYIcenter.com

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.9804    0.1551    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -0.2204   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    0.1446   -1.3202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4419   -0.3568   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522    0.4503   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    1.9063   -0.8258 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.2199   -2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565    1.7734   -2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231    0.6160   -2.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2953    0.7440   -2.7980 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    1.9724   -2.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8320    2.6924   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0013    2.0619   -2.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2060    2.7788   -2.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4112    2.1163   -3.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3098    0.9354   -3.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4500    2.7870   -3.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2669    4.1224   -2.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1048    4.7402   -2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    6.1571   -1.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1973    6.7705   -1.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919    6.6508   -1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8982    4.0304   -1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4448    2.6858   -2.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    2.4090   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    1.5986   -1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -0.2359    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.2682   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    1.2387    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -1.3108    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    0.2124    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -0.3347   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833   -1.4145   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529    0.0174   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153    0.3171    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263    3.3096   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    1.8000   -2.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9562    1.0191   -3.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2002    4.6802   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961    4.5276   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380    3.4628   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    2.4014    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    1.7436   -2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    2.0279   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 23 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
$$$$

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2023-07-29, 2488👍, 0💬