Molecule FYI-1003719

A

Molecule Summary:

ID: FYI-1003719
Names:
InChIKey: KZANQKKXAIMWAZ-LTGZKZEYSA-N
SMILES: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3cccc(Cl)c3C

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

Molecule ID: FYI-1003719 Edit

Molecule Structure InChIKey: KZANQKKXAIMWAZ-LTGZKZEYSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3cccc(Cl)c3C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003719
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.1682    7.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    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
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    6.5833    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    8.0087    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
    7.8939   10.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   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   12.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   13.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   12.2465    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 10  1  0  0  0  0
 12 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  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
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003719-3D
FYIcenter.com

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.5893    0.3019   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -0.1357    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -1.3581    0.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -1.3432    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -2.5422    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -2.6106    0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -3.8245   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -4.9521    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -6.1411    0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -6.2010   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -7.4232   -0.0796 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -8.3916    0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -7.4153   -0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -5.1008   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -3.9376   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -0.0556    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    0.3928    0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.8047    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716    2.0897    0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    2.7951    0.1332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    4.2022    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    4.9136   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    6.3042   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699    7.0057   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    6.3227    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    7.2849    0.2784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    4.9209    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    4.1689    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -0.5757   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    0.8847    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708    0.9056   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -4.9035    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -7.0007    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347   -5.1238   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -3.1126   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    2.3290    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    4.3770   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    6.8350   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    8.0892   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    4.8116    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    3.5971    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    3.4822   -0.1553 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 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 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  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 34  1  0  0  0  0
 15 35  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 36  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 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1609👍, 0💬