Molecule FYI-1002191

A

Molecule Summary:

ID: FYI-1002191
Names:
InChIKey: IOKMDZRKYKBULI-UHFFFAOYSA-N
SMILES: O=C2c1ccccc1C(=O)C26C(c3ccc(Br)cc3)C(N(=O)=O)C(c4ccccc4)C5CCCCC56O

Received at FYIcenter.com on: 2023-02-05

Molecule ID: FYI-1002191 Edit

Molecule Structure InChIKey: IOKMDZRKYKBULI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C2c1ccccc1C(=O)C26C(c3ccc(Br)cc3)C(N(=O)=O)C(c4ccccc4)C5CCCCC56O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002191
FYIcenter.com

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.7406    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9531    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9531    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8517    2.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283   10.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
  9 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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  8 20  1  0  0  0  0
  8 17  1  0  0  0  0
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 11 25  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 17 36  2  0  0  0  0
 20 37  2  0  0  0  0
  3 38  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002191-3D
FYIcenter.com

 63 68  0  0  1  0  0  0  0  0999 V2000
    1.1607    0.5183    0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    0.3111    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    1.3441    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    2.6910   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    3.5061   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    2.9498   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5730   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    0.7838   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987   -0.6556    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469   -1.4158    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0238    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -2.0296   -0.4227 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.8611   -2.5985   -2.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -2.2818   -4.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -1.0351   -4.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -0.5439   -6.4887 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -0.1433   -3.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -0.4715   -2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -2.8890    0.1029 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1700   -2.2089   -0.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -1.8407   -1.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1838   -2.7723   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
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  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
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 33 34  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 63  1  0  0  0  0
M  END
$$$$

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2023-02-28, 532👍, 0💬