Molecule FYI-1003718

A

Molecule Summary:

ID: FYI-1003718
Names:
InChIKey: GARYRCXWDMTQNB-XDJHFCHBSA-N
SMILES: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3ccccc3N(=O)=O

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

Molecule ID: FYI-1003718 Edit

Molecule Structure InChIKey: GARYRCXWDMTQNB-XDJHFCHBSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3ccccc3N(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003718
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.9557    7.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    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
    7.0655    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    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
    8.3272    8.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   10.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586   11.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662   11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    9.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    8.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   12.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   13.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509   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 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  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 24  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003718-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.5794    0.3116    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -0.1569    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -1.3900    0.1174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.3921    0.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -2.5842    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -2.6524    0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -3.8708   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -4.9774    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -6.1826    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -6.2757   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -7.5161    0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -8.4654    0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -7.5374   -0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -5.1916   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -4.0058   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -0.1172    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    0.3056    0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    0.7622    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    2.0498    0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    2.7591   -0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    4.0844    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    4.7019    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    6.0302    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    6.7942    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    6.2248    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    4.8782    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338    4.3299    0.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    3.1257   -0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    5.1033    0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -0.5500    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    0.9136    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    0.9074   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -4.9019    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -7.0272    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -5.2462   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -3.1900   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    2.2877   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    4.1389    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    6.4642    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    7.8323    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    6.8417    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  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 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  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 35  1  0  0  0  0
 15 36  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 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1090👍, 0💬