Molecule FYI-1002886

A

Molecule Summary:

ID: FYI-1002886
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-1002886 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-1002886
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-1002886-3D
FYIcenter.com

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2268   -0.1528    0.6136 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    0.0451    0.0325 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888   -0.9107    0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    0.0260   -1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    1.6743    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    1.8181    1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.0871    1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999    3.1390    2.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5445    4.1796    3.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340    1.9298    2.8788 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    1.7899    3.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1737    1.8473    2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    1.4811    3.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893    0.1204    4.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2366    0.0839    5.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159    0.4540    4.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    4.2390    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    5.9239    1.6115 S   0  3  0  0  0  0  0  0  0  0  0  0
    3.2430    6.9291    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    8.3743    2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    9.3889    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   10.7218    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   11.0476    2.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   10.0477    3.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    8.7192    3.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246    4.0661    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    2.7979    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    2.7422   -0.9240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1382   -1.0831    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    0.0253   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831    0.9021    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959    1.1107    2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    2.6131    4.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566    2.8488    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0123    1.1576    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300    2.2478    4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2965    1.4693    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3299   -0.1033    4.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460   -0.6612    3.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4401    0.7751    5.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573   -0.9200    5.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.4923    5.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6352   -0.3512    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299    6.2798    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    6.5281    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    6.8862    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    9.1650    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   11.5017    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323   12.0773    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   10.2965    4.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    7.9519    4.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    4.9270    0.0745 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, 2598👍, 0💬