Molecule FYI-1003330

A

Molecule Summary:

ID: FYI-1003330
Names:
InChIKey: PNYYTYQCTVXNQA-UHFFFAOYSA-N
SMILES: N#Cc3cc(c2ccc(NC1CC(CS(N)(=O)=O)C1)nc2)ccc3O

Received at FYIcenter.com on: 2023-06-01

Molecule ID: FYI-1003330 Edit

Molecule Structure InChIKey: PNYYTYQCTVXNQA-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3cc(c2ccc(NC1CC(CS(N)(=O)=O)C1)nc2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003330
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   15.2390    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0266    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6018    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    5.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395    5.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6018    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0266    0.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 20  2  0  0  0  0
 21  6  1  0  0  0  0
 22  5  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24  3  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003330-3D
FYIcenter.com

 43 45  0  0  1  0  0  0  0  0999 V2000
    6.1437   -3.1711   -2.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981   -2.2854   -1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086   -1.1576   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    0.0633   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    1.2023   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    2.4961   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077    3.3836    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873    4.6393    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134    5.0024   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203    6.2762   -1.2102 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    7.4951   -0.6118 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1683    7.7818   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5192    9.2102   -1.2702 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3428   10.2957   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   11.9033   -0.8913 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821   12.8034    0.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1500   11.9883   -1.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   12.3027   -1.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665    8.7189   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418    4.1538   -1.9733 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    2.9423   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    1.0701    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -0.1403    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -1.2527   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -2.4432    0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    0.1059   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839    3.1175    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    5.3207    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2871    6.3049   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0274    7.6118    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812    7.7278    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    7.1848   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    9.4621   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9893   10.1369    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   10.3516    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3311   13.1891    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450   13.3822    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7653    9.3656   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1671    8.5004   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    2.3327   -2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344    1.9279    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -0.1896    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113   -2.3675    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 2898👍, 0💬