Molecule FYI-1004377

A

Molecule Summary:

ID: FYI-1004377
Names:
InChIKey: VVPCMNDXFIALCE-UHFFFAOYSA-N
SMILES: O=N(=O)c2cccc(NS(=O)(=O)c1ccc(Br)cc1)c2

Received at FYIcenter.com on: 2023-09-04

Molecule ID: FYI-1004377 Edit

Molecule Structure InChIKey: VVPCMNDXFIALCE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=N(=O)c2cccc(NS(=O)(=O)c1ccc(Br)cc1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004377
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.0124    0.0000 O   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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  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
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
 12  2  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
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
  1 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004377-3D
FYIcenter.com

 29 30  0     0  0  0  0  0  0999 V2000
   -2.6563    4.1849    0.6562 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -2.0955   -0.3586 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -2.4895   -1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -2.7624    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    1.7855   -0.0070 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0939    1.6076   -1.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.1259   -0.9878 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    1.2409   -0.6760 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0022   -0.3656   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -1.4902   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.4108   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    0.1745    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168   -0.4446   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -1.9148    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    0.1764   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    1.7743   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    1.5378    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.2939    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -0.2483    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    2.3377    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -2.0437   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -0.0072   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -0.4298    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.1300   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -2.7446    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -1.6290    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    2.3839   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    1.9610    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.2108    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1846👍, 0💬