Molecule FYI-1002870

A

Molecule Summary:

ID: FYI-1002870
Names:
InChIKey: VBYRFTDKKOLVDY-UHFFFAOYSA-N
SMILES: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc2ccccc2

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

Molecule ID: FYI-1002870 Edit

Molecule Structure InChIKey: VBYRFTDKKOLVDY-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002870
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    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    2.8000    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
    4.8497    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
  4 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
  1 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002870-3D
FYIcenter.com

 47 48  0     0  0  0  0  0  0999 V2000
    4.4567    1.4735   -0.6420 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0877   -1.3027    0.9744 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    1.0894   -2.5788 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -2.0166   -2.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -2.7360    1.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.7977    0.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -1.7846    0.2891 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -0.5788    2.4819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040   -1.6634    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -2.5371    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -0.8044   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -2.4565    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    0.3942   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -0.6192   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -1.3113   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -1.5828   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    1.0860   -1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    0.5794   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216   -1.5506    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    2.6924   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    2.5430   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    2.1698   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    2.7778    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397    2.0312    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    2.6393    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    2.2658    2.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874   -1.1656   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756   -0.8687    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -3.3333   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537   -3.0100    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150   -2.9701    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610   -3.2267   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -1.3774    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -2.2448    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.0162   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556   -1.0425   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -2.1363    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082   -0.7894    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    3.2251   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    3.3127   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879    1.9846   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    3.0775    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -1.1791    3.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    0.1454    2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.7413    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    2.8231    2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    2.1577    3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
$$$$

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2023-05-09, 2479👍, 0💬