Molecule FYI-1002901

A

Molecule Summary:

ID: FYI-1002901
Names:
InChIKey: YEZJTTVQWKXURB-UHFFFAOYSA-N
SMILES: NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc2ccccc2

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

Molecule ID: FYI-1002901 Edit

Molecule Structure InChIKey: YEZJTTVQWKXURB-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002901
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2747    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    7.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   10.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002901-3D
FYIcenter.com

 38 39  0     0  0  0  0  0  0999 V2000
   -3.8831   -2.5215   -0.1365 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    0.5990   -0.6385 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -1.2292    1.5260 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665    1.9773   -0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545   -0.4141   -0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    2.2737    2.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912    0.5658   -2.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    2.0828   -0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -2.3274    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -2.3024    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -0.6901    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086    0.0654   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    0.6577    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.9916   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416    1.0355    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -1.6602    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -1.2825    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669   -0.6185   -1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -0.1303    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    1.7134    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371    0.6160   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    1.1041    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    1.4772   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467   -3.0481   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -2.7216    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -3.3162    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -1.9593   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    2.0892    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -2.7136    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579   -1.2796   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834   -0.4109    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.9071   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    1.7736    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    2.4384   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -0.1685   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201    1.4660   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847    1.6361   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    2.8134    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 20  2  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 20  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1608👍, 0💬