Molecule FYI-1005075

A

Molecule Summary:

ID: FYI-1005075
Names:
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
SMILES: COc1ccccc1c3cc(Nc2cccc(CS(N)(=O)=O)c2)ncn3

Received at FYIcenter.com on: 2023-10-12

Molecule ID: FYI-1005075 Edit

Molecule Structure InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccccc1c3cc(Nc2cccc(CS(N)(=O)=O)c2)ncn3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005075
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 O   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
    1.2125    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    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
    7.2747    2.8000    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 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005075-3D
FYIcenter.com

 44 46  0     0  0  0  0  0  0999 V2000
    4.5534   -2.1540   -0.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -2.4151   -0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -1.7639   -1.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105   -2.0448    0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    1.8345   -0.3634 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   -3.4964    0.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.9717    1.6757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267    0.2205    1.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    0.3370    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360   -0.9422    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    1.6836   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    0.4869    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    1.3837   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    2.7303   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    2.5803   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    1.2824    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619    0.3061   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    0.5543    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    1.0937   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975   -0.9817   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    1.3752   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587   -1.2000   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7485    1.1566   -1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2840   -0.1308   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.4523    2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -3.3201    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -1.2845    1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013   -0.8446    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -0.3277    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.2803   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    3.6683   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    2.5863   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    3.3951   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    1.3485   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924    2.3882   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854   -3.4870    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -3.9300    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0414   -2.1691   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141    1.9892   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2662   -0.2995   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    0.1929    3.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -4.0463    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995   -3.6329   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651   -3.3513    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 16  2  0  0  0  0
  7 25  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
$$$$

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2023-10-27, 2581👍, 0💬