Molecule FYI-1002779

A

Molecule Summary:

ID: FYI-1002779
Names:
InChIKey: CFQGCRPDNYPEMZ-RCCKNPSSSA-N
SMILES: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccccc3Cl

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

Molecule ID: FYI-1002779 Edit

Molecule Structure InChIKey: CFQGCRPDNYPEMZ-RCCKNPSSSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccccc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002779
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.9557    7.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    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
    7.0654    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    6.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1120    8.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    8.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966    9.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890    9.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1119    8.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5425    7.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1501    6.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5807    5.5971    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  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 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002779-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.5527    0.3243    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -0.1445    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -1.3752    0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -1.3709    0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -2.5670   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147   -2.6278   -0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -3.8403   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -3.9489   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098   -5.1207   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -6.2210   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -6.1486    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -4.9625    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -4.9279    1.3132 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -0.0854    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532    0.3545    0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.7822    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    2.0654    0.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823    2.8162    0.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    4.2198   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    4.8470   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    6.2353   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    7.0277   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    6.4308   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    5.0390   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    4.3531   -0.0323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -0.5352    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    0.9361    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    0.9155   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -3.1184   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -5.1690   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -7.1340   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -7.0081    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    2.4314    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    4.2489   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    6.6916   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    8.1081   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    7.0530   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  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 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  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 33  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 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  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
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 778👍, 0💬