Molecule FYI-1009520

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A

Molecule Summary:

ID: FYI-1009520
Names:
InChIKey: UKCGWQYPQTUIPE-UHFFFAOYSA-N
SMILES: OCC1C=CC=CC1CNC2C=C(Br)C=CN2

Received at FYIcenter.com on: 2024-05-13

Molecule ID: FYI-1009520 Edit

Molecule Structure InChIKey: UKCGWQYPQTUIPE-UHFFFAOYSA-N

Molecule Structure SMILES String: OCC1C=CC=CC1CNC2C=C(Br)C=CN2

Download SDF Download SVG Structure in 2D SDF:

FYI-1009520
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009520-3D
FYIcenter.com

 34 35  0  0  1  0  0  0  0  0999 V2000
    2.9479   -1.4285   -0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -0.1327   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.7648    0.9033 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4009    1.0194    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    2.1547    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    3.1798   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    3.1723    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    2.0904    1.0274 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0947    2.6646    2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.7295    3.4703 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    2.2847    4.8221 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9235    2.6648    5.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    3.9190    5.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    4.3796    6.1209 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    4.9710    5.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    4.6521    5.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    3.3609    5.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -1.9663   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -0.2676   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260    0.2845   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    0.1879    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    0.2294    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    2.3112   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    3.9716   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    3.9731   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    1.8913    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    3.5774    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    2.9599    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    0.8971    3.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4591    5.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    1.8747    5.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    5.9976    5.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    5.3943    5.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    3.2548    4.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
$$$$

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2024-05-16, 185👍, 0💬