Molecule FYI-1002819

A

Molecule Summary:

ID: FYI-1002819
Names:
InChIKey: FVFJWABSMVWHET-UHFFFAOYSA-N
SMILES: COCCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002819 Edit

Molecule Structure InChIKey: FVFJWABSMVWHET-UHFFFAOYSA-N

Molecule Structure SMILES String: COCCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002819
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    5.6000    0.0000 O   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
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002819-3D
FYIcenter.com

 30 30  0     0  0  0  0  0  0999 V2000
    4.2379    0.5013    0.9247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    3.7153    0.6047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.9055   -0.4155 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    0.4292    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -1.8282    0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -2.5346   -1.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868   -1.7568   -0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    2.1316   -1.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   -2.6960    1.0532 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -0.3240   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    1.1284   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193   -0.1144   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    0.7097    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    2.1621    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    1.9527    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    1.3015   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    0.5016   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -0.5340    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -2.8399    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -0.9140   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    2.7594    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574    1.5045   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    0.2940   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982   -0.4752    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -0.3544    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -3.4277    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -2.8946    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770   -3.8091    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6603   -2.8376    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -2.6985    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  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 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  8 16  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 1462👍, 0💬