Molecule FYI-1002790

A

Molecule Summary:

ID: FYI-1002790
Names:
InChIKey: UXFOAUFHWMNBIC-HMMYKYKNSA-N
SMILES: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccc(N(=O)=O)cc3N(=O)=O

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

Molecule ID: FYI-1002790 Edit

Molecule Structure InChIKey: UXFOAUFHWMNBIC-HMMYKYKNSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccc(N(=O)=O)cc3N(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002790
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.3806    8.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    7.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    4.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    7.9835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    9.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522    9.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5370   10.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   10.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217   11.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   12.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2835   12.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1064   11.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987   11.8204    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
  8  7  1  0  0  0  0
  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  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18  3  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 21  2  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002790-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.5727    0.3143    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -0.1497    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -1.3800    0.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -1.3747    0.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -2.5701   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -2.6193   -0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -3.8475   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -3.9705   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -5.1393   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -6.2281   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -6.1430    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -4.9561    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -4.9063    1.3383 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -0.1015    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332    0.3357    0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    0.7717    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    2.0594    0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    2.7709   -0.0276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    4.0864    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    4.6875    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    6.0044    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    6.7694    1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    8.1602    1.8498 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    8.5864    2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9210   -3.1520   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -5.1938   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -7.1401   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -6.9936    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2165    6.4093    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    6.8312    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  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 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  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 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2078👍, 0💬