Molecule FYI-1006781

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A

Molecule Summary:

ID: FYI-1006781
Names:
InChIKey: XLOVNJUCAFIANM-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(S(N)(=O)=O)cc1

Received at FYIcenter.com on: 2024-01-15

Molecule ID: FYI-1006781 Edit

Molecule Structure InChIKey: XLOVNJUCAFIANM-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1ccc(S(N)(=O)=O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006781
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   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  2  0  0  0  0
  7  6  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  9  2  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 14  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006781-3D
FYIcenter.com

 23 23  0     0  0  0  0  0  0999 V2000
    3.1909   -0.1233    0.0929 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348    1.1026    0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -1.4099    0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -0.9006   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    1.4011   -0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -0.1611   -1.5786 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.0087    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    1.2660    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633   -1.1429    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    0.2198    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    1.3715    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -1.0375    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    0.3300   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -0.9244   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    2.1760    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -2.1319    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    2.3606    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -1.9610    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.6653   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -1.0515   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338   -1.9686   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798   -0.4424   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.4294    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
$$$$

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2024-01-24, 2414👍, 0💬