Molecule FYI-1002717

A

Molecule Summary:

ID: FYI-1002717
Names:
InChIKey: YLKMJWKQPOYNRD-UHFFFAOYSA-N
SMILES: COc2ccc(CNc1c(F)c(SCCO)c(F)c(F)c1S(N)(=O)=O)cc2OC

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002717 Edit

Molecule Structure InChIKey: YLKMJWKQPOYNRD-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2ccc(CNc1c(F)c(SCCO)c(F)c(F)c1S(N)(=O)=O)cc2OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1002717
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   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  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 10  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 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 21  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  2  0  0  0  0
 26  6  1  0  0  0  0
 27 26  2  0  0  0  0
 27  3  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002717-3D
FYIcenter.com

 48 49  0     0  0  0  0  0  0999 V2000
   -0.2697    2.9518    0.2686 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7072   -1.5481    0.5323 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -1.9041    0.8579 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    3.3010   -0.0510 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878    1.3918    0.0603 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    4.2148    0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    2.5127    1.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    0.5072   -1.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4183   -0.8777    0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683   -3.3677   -1.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029   -0.0016    0.7514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    2.9364   -1.3978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219    0.3588    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    1.6872    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -1.2045    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -1.1169    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -0.6281    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    2.0286    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -0.2868    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    1.0416    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -0.3399   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -1.8111    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050   -0.2570   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -0.9513    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -1.7284    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025   -2.6472   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500   -3.8284   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    1.1842   -2.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135   -1.6174    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -1.3744   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841   -2.0784    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    0.7081    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    0.1776   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -2.4182    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386   -2.2936    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -2.0610   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -3.0213   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    3.7315   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    2.5638   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8341   -4.4635   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -4.4368   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279    1.7405   -3.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    1.9206   -2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    0.4803   -3.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1835   -1.4446    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470   -2.6949    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8766   -1.2552    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0326   -4.1545   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 28  1  0  0  0  0
  9 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  1  0  0  0  0
 10 48  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 25  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 826👍, 0💬