Molecule FYI-1002885

A

Molecule Summary:

ID: FYI-1002885
Names:
InChIKey: ZUCBUUIASYMKCB-UHFFFAOYSA-O
SMILES: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1)c([SH+]Cc2ccccc2)cc3Cl

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

Molecule ID: FYI-1002885 Edit

Molecule Structure InChIKey: ZUCBUUIASYMKCB-UHFFFAOYSA-O

Molecule Structure SMILES String: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1)c([SH+]Cc2ccccc2)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002885
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.6995    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   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
    6.0622    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    4.9000    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
   10.9120    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    2.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    5.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 S   0  3  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
    2.4249    7.0000    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
    1.2124    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
    1.2124    6.3000    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
    3.6373    4.9000    0.0000 O   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
    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
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   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
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  7  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
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 14 15  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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-1002885-3D
FYIcenter.com

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.9892    0.9591    0.9536 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -0.0950    0.0015 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -0.6077   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.5870   -0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -1.3977    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -2.6944    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -3.7805    1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -5.1307    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -5.9337    2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -5.3664   -0.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -6.6168   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009   -7.5819   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434   -8.8655   -1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864   -8.5763   -2.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -7.6216   -2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -6.3363   -1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -3.5500    2.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253   -4.9064    3.8939 S   0  3  0  0  0  0  0  0  0  0  0  0
    4.5225   -4.1571    5.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -5.1850    6.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2055   -5.5295    6.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221   -6.5016    7.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081   -7.1390    8.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769   -6.8069    8.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -5.8389    7.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172   -2.2402    3.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835   -1.1671    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    0.3860    2.6849 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    1.1732    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    1.7806    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190   -2.8590   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -4.7506   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -7.0755    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -7.8291    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605   -7.0911   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -9.4355   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   -9.4950   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -9.5143   -3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -8.1400   -3.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -8.1191   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -7.3790   -3.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -5.7068   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -5.7640   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192   -4.8845    3.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -3.7155    5.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -3.3555    5.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116   -5.0504    6.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601   -6.7690    7.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536   -7.9001    9.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841   -7.3098    8.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   -5.6057    7.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -2.0305    3.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  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 15  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 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 2168👍, 0💬