Molecule FYI-1002783

A

Molecule Summary:

ID: FYI-1002783
Names:
InChIKey: OCGYBBYNLRJKGN-RCCKNPSSSA-N
SMILES: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccc(Cl)cc3

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

Molecule ID: FYI-1002783 Edit

Molecule Structure InChIKey: OCGYBBYNLRJKGN-RCCKNPSSSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1002783
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.1681    7.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.2923    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 Cl  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
    7.6322    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
    8.1473    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    8.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    9.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015    9.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3244    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7550    7.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    6.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    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  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 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002783-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.5600    0.3190    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -0.1303    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -1.3572    0.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.3517    0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -2.5490   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -2.6020   -0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -3.8231   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -3.9267   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -5.0878   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -6.1905   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -6.1300    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -4.9499    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -4.9272    1.2999 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -0.0663    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    0.3772    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.7990    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266    2.0823   -0.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    2.7999   -0.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    4.2036   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    4.8891   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    6.2846   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    7.0090   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    8.7265   -0.3373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    6.3496   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    4.9528   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.5531   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    0.9078    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    0.9198   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -3.0983   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -5.1227   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -7.0967   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -6.9933    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    2.3976    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    4.3339   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    6.7914   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    6.9107    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    4.4518    0.1235 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 25  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  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2933👍, 0💬