Molecule FYI-1002902

A

Molecule Summary:

ID: FYI-1002902
Names:
InChIKey: SPZCGNHTIWEWEO-UHFFFAOYSA-N
SMILES: NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)CCc2ccccc2

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002902 Edit

Molecule Structure InChIKey: SPZCGNHTIWEWEO-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)CCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002902
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.9876    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2623    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7498    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3498    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4124    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  2  1  0  0  0  0
  5  4  2  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  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002902-3D
FYIcenter.com

 40 41  0     0  0  0  0  0  0999 V2000
   -3.4646    2.5709   -1.5230 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -0.9403   -1.5498 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885    0.9286    0.8711 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -2.3668   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911   -0.4136   -2.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5210   -0.2421    1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010    1.7230   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -3.4713    0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524    1.9559    2.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -2.1899    1.7977 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -0.1053   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194   -0.4302   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.4181   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -1.1439    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    0.7152   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055    0.2585   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579    0.4332    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -0.7123    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    1.1469   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209   -2.3455    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    1.5247   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -0.3821    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    2.1506    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775    0.2437    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2459    1.5100    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -0.4023    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    0.9693   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -1.5028   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -0.1303   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    1.2834   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049   -1.2745    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    2.0346   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485   -1.3678    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    3.1369    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679   -0.2547    2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0011    1.9974    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088    2.9653    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542    1.6226    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -1.2789    2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -2.9926    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  8 20  2  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 20  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
$$$$

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2023-05-09, 2226👍, 0💬