Molecule FYI-1002780

A

Molecule Summary:

ID: FYI-1002780
Names:
InChIKey: ORJKBYKWBVWKPP-HMMYKYKNSA-N
SMILES: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccccc3N(=O)=O

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002780 Edit

Molecule Structure InChIKey: ORJKBYKWBVWKPP-HMMYKYKNSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccccc3N(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002780
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.9557    7.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    6.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7197    8.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    9.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662   11.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586   11.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   10.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0738   10.4204    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  6  2  0  0  0  0
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  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15  3  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
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 18  2  1  0  0  0  0
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 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002780-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.5694    0.3075    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -0.1663    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -1.4003    0.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.4040    0.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   -2.5993   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -2.6527   -0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -3.8727   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -3.9922   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -5.1630   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -6.2499   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -6.1670    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -4.9798    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -4.9312    1.3245 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053   -0.1283    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    0.2992    0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    0.7504    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    2.0373    0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    2.7534   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    4.0759    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    4.6816    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    6.0037    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073    6.7737    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    6.2197    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    4.8810    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2476   -0.5507    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    0.9085    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2664   -5.2164   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -7.1626   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1090    4.1140    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    6.4274    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0181    6.8421    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
M  END
$$$$

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2023-04-26, 711👍, 0💬