Molecule FYI-1003759

A

Molecule Summary:

ID: FYI-1003759
Names:
InChIKey: BEFRLYFEBMDLRQ-GHRIWEEISA-N
SMILES: Cc2nn(C(=O)c1ccco1)c(=O)c2=NNc3ccc(N(=O)=O)cc3N(=O)=O

Received at FYIcenter.com on: 2023-07-25

Molecule ID: FYI-1003759 Edit

Molecule Structure InChIKey: BEFRLYFEBMDLRQ-GHRIWEEISA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccco1)c(=O)c2=NNc3ccc(N(=O)=O)cc3N(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003759
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   12.9180    5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    5.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   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
    3.6373    1.4000    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
    6.0621    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   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
    0.0000    2.1000    0.0000 O   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
    9.7659    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570    2.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6645    3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9645    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1803    1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0340    2.9545    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
 22  7  1  0  0  0  0
 22  3  1  0  0  0  0
 23 22  2  0  0  0  0
 24  2  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003759-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.5845    0.3000   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -0.1637    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789   -1.3961   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -1.3966    0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -2.5947    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -2.6067   -0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -3.8377    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -5.1099   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -5.9443    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560   -5.1466    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -3.8809    0.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -0.1229    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    0.3048    0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    0.7610    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    2.0508   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    2.7652   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    4.1730   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    4.8413   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    6.2294   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    6.9851   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    8.4430   -0.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    8.9640   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    9.0618   -0.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    6.3649   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654    4.9705   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5506    3.2082    0.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812    5.1170   -0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -0.5635   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    0.8895    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    0.9069   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -5.3859   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -6.9960   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -5.3165    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363    2.3291    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    4.2734   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    6.6955   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    6.9597   -0.3975 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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
M  END
$$$$

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2023-08-03, 2372👍, 0💬