Molecule FYI-1013665

A

Molecule Summary:

ID: FYI-1013665
Names:
InChIKey: VOUGRGNJLFRFPK-UHFFFAOYSA-N
SMILES: O=C(O)C4=CC(c1c(F)cccc1F)n3ncc(c2cccc(Cl)c2)c3N4

Received at FYIcenter.com on: 2025-01-20

Molecule ID: FYI-1013665 Edit

Molecule Structure InChIKey: VOUGRGNJLFRFPK-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)C4=CC(c1c(F)cccc1F)n3ncc(c2cccc(Cl)c2)c3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013665
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.4871    6.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.6817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    4.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3691    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710    1.9136    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8649    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
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 13 12  2  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 25 19  1  0  0  0  0
 26 18  2  0  0  0  0
 26 15  1  0  0  0  0
 27 26  1  0  0  0  0
 27  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013665-3D
FYIcenter.com

 39 42  0  0  1  0  0  0  0  0999 V2000
    1.0079   -0.1650    0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -0.1725   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168   -1.1890    0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    0.9288   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    2.1698   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    3.3449   -1.2155 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3967    4.4756   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077    4.3104    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    3.1099    1.3806 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    5.3673    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    6.6269    1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    6.8150    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    5.7437   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    5.9529   -1.7221 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    2.9377   -1.6767 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    3.8224   -2.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    3.0543   -2.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414    1.6729   -2.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328    0.5467   -2.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168    0.7051   -2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4922   -0.3600   -2.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9925   -1.5991   -2.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212   -1.7616   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971   -3.2899   -3.6028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7449   -0.6962   -2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    1.6344   -1.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    0.6622   -1.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -0.9013    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    2.3645   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    3.6828   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    5.2005    2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.4599    2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487    7.7902    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4396    3.5289   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0326    1.6595   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5630   -0.2214   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6736   -2.4275   -3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876   -0.8397   -3.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -0.3182   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
$$$$

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2025-02-16, 1246👍, 0💬