Molecule FYI-1013403

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A

Molecule Summary:

ID: FYI-1013403
Names:
InChIKey: QNVLXOBREVAJPI-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1o2)Nc3ccc(Br)cc3

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013403 Edit

Molecule Structure InChIKey: QNVLXOBREVAJPI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1o2)Nc3ccc(Br)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013403
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    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  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  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013403-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
   -8.2839   -0.2233    0.0769 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    0.3349    1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    1.7868    0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    0.5867   -1.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -0.4591   -0.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    1.2193    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    0.1029   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.7166   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -0.0783    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    0.0770   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.6011    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -0.5712    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402   -0.2818   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -0.4041   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -0.9243    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010   -0.7834   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575   -1.5745   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    0.8189    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507   -1.5204   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485    0.8729    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963   -0.2967    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    1.7352    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    1.9736   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -0.6422    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -0.4101   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -1.3890   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -0.6763    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377   -0.1769   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4319   -1.3169    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273   -1.0682   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -2.5327   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485    1.7657    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3185   -2.4411   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1374    1.8340    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
$$$$

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2024-12-18, 387👍, 0💬