Molecule FYI-1003724

A

Molecule Summary:

ID: FYI-1003724
Names:
InChIKey: AKFQELBMHDMLMF-CAPFRKAQSA-N
SMILES: COc3cccc(NN=c2c(C)nn(C(=O)c1ccc(N(=O)=O)cc1)c2=O)c3

Received at FYIcenter.com on: 2023-07-21

Molecule ID: FYI-1003724 Edit

Molecule Structure InChIKey: AKFQELBMHDMLMF-CAPFRKAQSA-N

Molecule Structure SMILES String: COc3cccc(NN=c2c(C)nn(C(=O)c1ccc(N(=O)=O)cc1)c2=O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003724
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.1682    7.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    6.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939   10.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6787   11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    9.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    8.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   12.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   13.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   12.2465    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  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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 17  2  1  0  0  0  0
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 20 18  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
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003724-3D
FYIcenter.com

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.8475   -4.4799   -2.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -3.0894   -2.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -2.6105   -3.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -3.1729   -4.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197   -2.5870   -5.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824   -1.4275   -4.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -0.8206   -3.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    0.3623   -3.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017    1.1034   -3.9702 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899    2.3575   -3.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    3.2795   -4.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.8296   -5.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7482    4.5066   -4.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980    4.5055   -3.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118    5.7153   -2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1518    5.7998   -1.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    6.9926   -3.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    8.1134   -2.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813    9.3008   -3.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924    9.3676   -4.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3520   10.5839   -5.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   11.5388   -5.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4213   10.5796   -5.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670    8.2761   -4.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    7.1076   -3.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577    3.2192   -2.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    2.7796   -1.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -1.4343   -2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -4.7378   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -5.0807   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402   -4.7196   -3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -4.0529   -4.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   -3.0280   -6.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338   -0.9931   -5.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4139    1.7750   -6.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6595    2.9906   -5.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749    3.4293   -6.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    8.0624   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040   10.1519   -3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8146    8.3105   -4.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2245    6.2832   -3.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731   -0.9967   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  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 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 28 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1694👍, 0💬