Molecule FYI-1003721

A

Molecule Summary:

ID: FYI-1003721
Names:
InChIKey: YGTXGNMTLDKYGX-HMMYKYKNSA-N
SMILES: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3ccc(F)cc3

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

Molecule ID: FYI-1003721 Edit

Molecule Structure InChIKey: YGTXGNMTLDKYGX-HMMYKYKNSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3ccc(F)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003721
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.1682    7.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    0.0000    0.0000    0.0000 F   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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.5835    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    8.0088    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
    7.8940   10.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710   11.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   12.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252   13.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   12.2466    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  9  1  0  0  0  0
 12 11  2  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003721-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.5699    0.3250    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -0.1269    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -1.3569    0.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -1.3526    0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -2.5509    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -2.6266    0.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132   -3.8331   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665   -4.9533    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -6.1455    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -6.2142   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -7.4389   -0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -8.4009    0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -7.4377   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -5.1198   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -3.9495   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -0.0695    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    0.3665    0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    0.8020    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    2.0882   -0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    2.7932   -0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    4.1975   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    4.9222   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778    6.3186   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    6.9956   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    8.3334   -0.1781 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    6.3037    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    4.9079    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -0.5449   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    0.9217    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    0.9204   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -4.8976    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -6.9991    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -5.1531   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -3.1253   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1350    4.3984   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    6.8759   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    6.8497    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    4.3748    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1784👍, 0💬