Molecule FYI-1004434

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A

Molecule Summary:

ID: FYI-1004434
Names:
InChIKey: RLBIQVVOMOPOHC-UHFFFAOYSA-N
SMILES: COP(=S)(OC)Oc1ccc(N(=O)=O)cc1

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004434 Edit

Molecule Structure InChIKey: RLBIQVVOMOPOHC-UHFFFAOYSA-N

Molecule Structure SMILES String: COP(=S)(OC)Oc1ccc(N(=O)=O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004434
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  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
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004434-3D
FYIcenter.com

 26 26  0     0  0  0  0  0  0999 V2000
    2.5505    0.4512   -2.1579 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    0.1030   -0.2406 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -0.7766    0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.7268    0.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    1.3922    0.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301   -0.7404   -0.0761 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4219    1.4118   -0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    0.2263   -0.0936 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0864   -0.5302    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142   -1.5900    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644    0.7782    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -0.0291    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -1.3389    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    1.0295    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973   -2.0851   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    2.4248    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -2.6114    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    1.6262    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -2.1883    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    2.0625   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -2.4672    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -2.1706   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -2.6779    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    3.0358    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    3.0556   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    2.0023    0.3052 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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 412👍, 0💬