Molecule FYI-1002820

A

Molecule Summary:

ID: FYI-1002820
Names:
InChIKey: GMYBQOYNRZTGCI-UHFFFAOYSA-N
SMILES: COCCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc2ccccc2

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

Molecule ID: FYI-1002820 Edit

Molecule Structure InChIKey: GMYBQOYNRZTGCI-UHFFFAOYSA-N

Molecule Structure SMILES String: COCCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002820
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 Cl  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
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    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    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    5.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869   11.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869   12.6001    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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  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
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16  4  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 16  2  0  0  0  0
  1 20  2  0  0  0  0
  1 21  1  0  0  0  0
 21 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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002820-3D
FYIcenter.com

 41 42  0     0  0  0  0  0  0999 V2000
   -3.8073    2.4538    0.6216 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -0.7599    0.7784 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    1.9185   -1.9265 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -1.9655   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418    0.1765    0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -2.0895    0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -1.1805   -2.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -2.8271    1.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -0.9069    2.3918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    0.0070    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -0.2476   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    1.1396   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -0.8138   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    1.3942   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    1.9604   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -1.1527   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    2.0608   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998   -2.9020   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -3.7084    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    1.0289   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    3.2039    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805    1.1401    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    3.3150    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    2.2832    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -3.5282    2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.8963   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    3.0434   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -3.5682   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -2.3466   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -0.3002    3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -1.8482    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -4.4475   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -4.2233    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    0.1354   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    4.0187    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    0.3372    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    4.2049    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187    2.3699    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -2.8056    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730   -4.0247    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -4.2614    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  7 16  2  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2621👍, 0💬