Molecule FYI-1014791

A

Molecule Summary:

ID: FYI-1014791
Names:
InChIKey: FAIIFDPAEUKBEP-UHFFFAOYSA-N
SMILES: COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c2cccc(N(=O)=O)c2

Received at FYIcenter.com on: 2025-05-24

Molecule ID: FYI-1014791 Edit

Molecule Structure InChIKey: FAIIFDPAEUKBEP-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c2cccc(N(=O)=O)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1014791
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.2745    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    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
    8.4871    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  3  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  2  0  0  0  0
 23  3  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014791-3D
FYIcenter.com

 47 48  0     1  0  0  0  0  0999 V2000
   -1.4085   -2.4694    0.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    2.2269   -1.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -2.7412   -2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608    2.5962    0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    3.0592    0.6380 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4323    2.6550   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -1.6504    0.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099    2.5427   -0.1013 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4055    0.5487    0.9249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -0.1391   -0.5604 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6799   -1.6663   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    0.4633   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    0.4919    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -2.3403    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -0.3042    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -2.3571   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743    1.2159   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.3470    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -3.8241    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    1.8883   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    1.8028    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -3.1256   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    0.9340    2.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    1.6618    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483    0.1652    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -3.2077    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -2.3671   -1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    3.5934   -1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    0.0414   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336   -2.1864    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    1.3112   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -0.2151    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -4.2755   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -4.3346    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -4.0251    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -4.1504   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.8237    3.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    2.1045    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -3.7304    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   -3.7353    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -2.2062    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -2.6562   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -2.5718   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -1.2846   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    4.2580   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    3.7390   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    3.8214   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 21  1  0  0  0  0
  9 25  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 25  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  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 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
$$$$

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2025-06-21, 634👍, 0💬