Molecule FYI-1000354

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Molecule Summary:

ID: FYI-1000354
SMILES: BrC(C(OC(C)(C)C)=O)C1=C([N+]([O-])=O)C=CC=C1

Received at FYIcenter.com on: 2021-04-13

Molecule ID: FYI-1000354 Edit

Molecule Structure SMILES String: BrC(C(OC(C)(C)C)=O)C1=C([N+]([O-])=O)C=CC=C1

Download SDF Download SVG Structure in 2D SDF:

FYI-1000354
FYIcenter.com

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.5670    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    2.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    3.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    3.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    0.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
  2 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000354-3D
FYIcenter.com

 32 32  0  0  1  0  0  0  0  0999 V2000
    0.7991    0.9307    0.0814 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    0.5239    0.0522 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3487    1.5140    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    2.8443    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    3.9966    1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    4.6113    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    5.1008    1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    3.7168    3.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    1.1409    2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -1.0424    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -1.6670    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612   -0.9159    0.7596 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6780   -0.1406   -0.1535 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0194   -1.1688    1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349   -3.0939    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -3.9486    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -3.3837   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -1.9757   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    0.8451   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.8785    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080    3.9213    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    5.5287    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    5.3701    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    6.0185    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    4.7763    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    3.0649    3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    3.2678    3.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    4.6549    3.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847   -3.5096    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -5.0238    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   -4.0422   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -1.6447   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
$$$$

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2021-10-10, 752👍, 0💬