Molecule FYI-1007461

A

Molecule Summary:

ID: FYI-1007461
Names:
InChIKey: BQELOMFDBNOGNB-UHFFFAOYSA-N
SMILES: COc4ccc(c3cnc2[nH]cc(C(=O)c1ccccc1F)c2c3)cc4

Received at FYIcenter.com on: 2024-02-23

Molecule ID: FYI-1007461 Edit

Molecule Structure InChIKey: BQELOMFDBNOGNB-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(c3cnc2[nH]cc(C(=O)c1ccccc1F)c2c3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007461
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    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
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8186    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8186    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5574    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9268    3.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3594    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4226    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0532    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1164    6.5271    0.0000 F   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  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
 14  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 19  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 18 11  1  0  0  0  0
 19 18  1  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  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007461-3D
FYIcenter.com

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.5344    0.5844   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -0.2726   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.1873    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    1.4189    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    1.7605    2.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207    0.8959    3.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318    1.2888    4.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692    0.3692    5.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218    0.6300    6.6155 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0158    1.9338    6.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    2.4495    7.7622 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590    3.8098    7.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    4.1928    6.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    5.5919    6.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8095    6.4357    6.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    6.0302    5.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817    5.4386    5.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    5.8682    4.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    6.9217    4.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415    7.5434    3.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885    7.0950    4.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    7.7062    4.2214 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366    2.9801    5.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    2.6278    4.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952   -0.3414    2.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -0.6901    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.0457   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    1.4881   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    0.8345    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    2.1413    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    2.7254    3.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -0.6838    5.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1937    1.8915    8.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    4.4044    8.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    4.6401    6.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    5.3868    5.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    7.2661    3.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    8.3784    3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394    3.3932    4.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393   -1.0528    3.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -1.6546    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
$$$$

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2024-03-07, 1438👍, 0💬