Molecule FYI-1003722

A

Molecule Summary:

ID: FYI-1003722
Names:
InChIKey: YGTXGNMTLDKYGX-HMMYKYKNSA-N
SMILES: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3ccc(F)cc3

Received at FYIcenter.com on: 2023-07-21

Molecule ID: FYI-1003722 Edit

Molecule Structure InChIKey: YGTXGNMTLDKYGX-HMMYKYKNSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3ccc(F)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003722
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.1682    7.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 N   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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    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
    7.3411    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   10.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710   11.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787   11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    9.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    8.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   12.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252   13.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   12.2466    0.0000 O   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  9  1  0  0  0  0
 12 11  2  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  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  2  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003722-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.5697    0.3270    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -0.1270    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -1.3558    0.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575   -1.3531    0.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -2.5553    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -2.6319    0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -3.8323   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -4.9540    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -6.1413    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -6.2044   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -7.4246   -0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -8.3825    0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -7.4203   -0.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -5.1094   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -3.9443   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101   -0.0716    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430    0.3647    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    0.8005    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    2.0874   -0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275    2.7913   -0.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    4.1957   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    4.9182   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    6.3143   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    6.9932   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    8.3306   -0.1951 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092    6.3032    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    4.9075    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -0.5431   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    0.9223    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.9228   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -4.9026    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -6.9956    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -5.1373   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -3.1198   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188    2.3609    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    4.3931   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    6.8700   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404    6.8508    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    4.3758    0.2559 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 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  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 15  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  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
$$$$

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2023-07-29, 2481👍, 0💬