Molecule FYI-1002791

A

Molecule Summary:

ID: FYI-1002791
Names:
InChIKey: TYFMJCSZDGBDPO-RCCKNPSSSA-N
SMILES: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccc(N(=O)=O)cc3Cl

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

Molecule ID: FYI-1002791 Edit

Molecule Structure InChIKey: TYFMJCSZDGBDPO-RCCKNPSSSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccc(N(=O)=O)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002791
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.3806    8.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    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 Cl  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
    8.5535    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8446    4.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    6.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    7.9835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    9.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369   10.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    9.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215   10.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7139   10.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5368    9.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9674    8.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    8.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0056    6.9971    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  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 16  3  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 18  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  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
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002791-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.5444    0.3241    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -0.1339    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -1.3619    0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.3575    0.0783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -2.5599   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   -2.6191   -0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -3.8293   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -3.9329   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -5.0930   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -6.1929   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -6.1312    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -4.9529    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -4.9271    1.3026 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -0.0722    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    0.3710    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    0.7936    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    2.0770    0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    2.8270    0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    4.2302   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    4.8455   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    6.2343   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    7.0287   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    8.4854   -0.3515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    8.9589   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    9.1555   -0.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    6.4467   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    5.0560   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    4.3707   -0.0285 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -0.5417   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    0.9173    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    0.9277   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026   -3.1049   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -5.1307   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -7.0974   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -6.9918    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426    2.4370    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    4.2401   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    6.6674   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    7.0584   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  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 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  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 36  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 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  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
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
$$$$

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2023-04-26, 1304👍, 0💬