Molecule FYI-1002868

A

Molecule Summary:

ID: FYI-1002868
Names:
InChIKey: IHQUXGSVVLEKAV-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c3cc(C(=O)NCc1ccccc1)c(SC2CCCCC2)cc3Cl

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

Molecule ID: FYI-1002868 Edit

Molecule Structure InChIKey: IHQUXGSVVLEKAV-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c3cc(C(=O)NCc1ccccc1)c(SC2CCCCC2)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002868
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   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
    6.0622    3.5000    0.0000 C   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
    9.6995    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    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
    1.2124    7.7000    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
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002868-3D
FYIcenter.com

 51 53  0     0  0  0  0  0  0999 V2000
   -4.7252    2.1770    0.0179 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2855    1.4461   -1.8653 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984   -0.9365    0.8740 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -1.7151   -2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -2.1082    1.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262    0.1373    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -2.1331    0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7800   -1.4426   -0.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    1.9907   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    3.3078    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    2.1257   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    3.8176    1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    2.6383    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    3.9457    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678    0.7517   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   -0.5924   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    1.5941   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887   -1.0938   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -0.2514    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    1.0927   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -1.5177   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -3.0546    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473   -2.3506    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094   -1.8944   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -2.1528    1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   -1.2403   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -1.4988    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -1.0423    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    1.2181    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    3.1866    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    4.0752   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    2.8248   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.1626   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    3.1290    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    4.7901    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    1.8809    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743    2.7850    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283    4.2468    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    4.7397    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    2.6421   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373   -2.1463    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -1.9060    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -3.6208   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -3.7772    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8526   -2.4523   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6285   -0.9167   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834   -2.0429   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044   -2.5015    2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   -0.8840   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   -1.3434    2.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533   -0.5314    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 42  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 2152👍, 0💬