Molecule FYI-1003754

A

Molecule Summary:

ID: FYI-1003754
Names:
InChIKey: UBACTXDCXYJXHM-XDJHFCHBSA-N
SMILES: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3ccc(N(=O)=O)cc3N(=O)=O

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

Molecule ID: FYI-1003754 Edit

Molecule Structure InChIKey: UBACTXDCXYJXHM-XDJHFCHBSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccc(N(=O)=O)cc1)c(=O)c2=NNc3ccc(N(=O)=O)cc3N(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003754
FYIcenter.com

 32 34  0  0  0  0  0  0  0  0999 V2000
    6.3806    8.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    7.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    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
    4.8497    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7521    9.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1446   10.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   13.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6377   15.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   13.6465    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  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18  3  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 21  2  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  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
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003754-3D
FYIcenter.com

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.5657    0.3195   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -0.1477   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -1.3787   -0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -1.3874   -0.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -2.5810    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935   -2.6398    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -3.8733    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -3.9976    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -5.1978    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -6.3123    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -7.5702   -0.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -7.5722    0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -8.5551   -0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -6.2338   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -5.0126   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -0.1139    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    0.3082    0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.7677   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    2.0557   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438    2.7620    0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    4.0921    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    4.6949    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    6.0207    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    6.7928    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2528    8.6174    2.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0446    6.8552    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  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 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  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
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 14 38  1  0  0  0  0
 15 39  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 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  2  0  0  0  0
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 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
M  END
$$$$

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2023-08-03, 2072👍, 0💬