Molecule FYI-1003519

A

Molecule Summary:

ID: FYI-1003519
Names:
InChIKey: BVLUXUSIFRWIAJ-UHFFFAOYSA-N
SMILES: O=C(NNC(=O)c1ccc(N(=O)=O)o1)c3cc2c(Cl)cc(Cl)cc2[nH]3

Received at FYIcenter.com on: 2023-06-26

Molecule ID: FYI-1003519 Edit

Molecule Structure InChIKey: BVLUXUSIFRWIAJ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NNC(=O)c1ccc(N(=O)=O)o1)c3cc2c(Cl)cc(Cl)cc2[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003519
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   14.8090    1.6419    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.1090    2.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7090    2.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0090    4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6396    3.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0684    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    2.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7722    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7090    5.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1090    5.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8090    6.4917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.8090    4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 19 15  2  0  0  0  0
 20 19  1  0  0  0  0
 20 13  2  0  0  0  0
 21  6  2  0  0  0  0
 21  3  1  0  0  0  0
 22  4  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 25  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003519-3D
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2904    0.4141    0.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    0.1701    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930   -0.7201    0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -1.4437    1.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617   -2.4296    2.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -2.6971    2.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -3.1036    3.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -4.1082    4.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -4.3950    5.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -3.5523    4.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384   -3.3783    5.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -4.0935    5.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -2.5350    4.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -2.7626    3.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    0.7572   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    0.6819   -1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    1.3187   -2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182    1.4824   -3.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0578    0.8120   -3.4710 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    2.1189   -4.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    2.6314   -5.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    3.3938   -6.7021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    2.5282   -4.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736    1.8531   -3.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    1.5616   -1.9468 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452   -1.0088    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -1.2323    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -4.5680    4.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -5.1173    5.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880    0.1617   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    2.1993   -5.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    2.9320   -4.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    1.8115   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  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 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
$$$$

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2023-07-05, 2579👍, 0💬