Molecule FYI-1015041

A

Molecule Summary:

ID: FYI-1015041
Names:
InChIKey: BJGBICAQKLWBAB-UHFFFAOYSA-N
SMILES: O=C(Oc2ccc1CCCc1c2)c4cn(c3cccc(N(=O)=O)c3)nn4

Received at FYIcenter.com on: 2025-06-18

Molecule ID: FYI-1015041 Edit

Molecule Structure InChIKey: BJGBICAQKLWBAB-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Oc2ccc1CCCc1c2)c4cn(c3cccc(N(=O)=O)c3)nn4

Download SDF Download SVG Structure in 2D SDF:

FYI-1015041
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
   13.3648    7.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5419    8.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   10.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1494    8.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3266    9.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342    9.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648    8.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1877    7.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5800    7.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6184    5.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    5.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815    3.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3184    4.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    2.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  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  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 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  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 21  1  0  0  0  0
 26 25  2  0  0  0  0
 26 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015041-3D
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.1253   -0.1275   -0.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -0.0181    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.5933   -0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    1.6953   -1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896    2.0016   -2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    3.1647   -3.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    3.9993   -2.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    5.2812   -3.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.8846   -2.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898    4.7081   -1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    3.6808   -1.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    2.5314   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.4845    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -1.1104    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -1.3262    3.3092 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -2.0226    4.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -2.6608    4.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -3.4021    6.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -3.5037    6.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916   -2.8503    6.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119   -2.9574    7.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -3.6387    8.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -2.3608    6.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -2.1072    5.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -0.7928    2.8295 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -0.3003    1.6239 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    1.3441   -2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    3.4121   -4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    5.0717   -4.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    5.9372   -3.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    6.5440   -3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    6.4913   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    4.3527   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    4.9708   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    2.3243   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -1.3987    2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -2.6218    4.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -3.9125    6.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -4.0968    7.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -1.6079    5.0007 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
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
$$$$

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2025-06-21, 1010👍, 0💬