Molecule FYI-1002781

A

Molecule Summary:

ID: FYI-1002781
Names:
InChIKey: WZTKAPCSVAOTRS-HMMYKYKNSA-N
SMILES: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccc(N(=O)=O)cc3

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

Molecule ID: FYI-1002781 Edit

Molecule Structure InChIKey: WZTKAPCSVAOTRS-HMMYKYKNSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccc(N(=O)=O)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002781
FYIcenter.com

 27 29  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
    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  9  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
 18 17  1  0  0  0  0
 18  2  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  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
 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-1002781-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.5701    0.3196   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -0.1286    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -1.3545    0.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -1.3473    0.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -2.5437   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -2.5891   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -3.8220   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -3.9479   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -5.1202   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562   -6.2071   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -6.1218    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -4.9328    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -4.8839    1.3590 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104   -0.0634    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    0.3839    0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    0.8049    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    2.0920   -0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    2.7942   -0.0410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    4.1979   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    4.9237   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    6.3222   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    7.0082   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    8.4751   -0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    9.0614   -0.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    9.0437    0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142    6.3047    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    4.9065    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -0.5504   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    0.9081    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    0.9233   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -3.1309   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   -5.1773   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -7.1205   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -6.9714    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    2.3578    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    4.3965   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    6.8509   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    6.8207    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    4.3688    0.2801 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 27  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  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 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2569👍, 0💬