Molecule FYI-1014578

A

Molecule Summary:

ID: FYI-1014578
Names:
InChIKey: OPXAMTWPFAKUFB-UHFFFAOYSA-N
SMILES: CC3CC(O)c2c(S(=O)(=O)C(F)F)ccc(Oc1cc(F)cc(Cl)c1)c23

Received at FYIcenter.com on: 2025-04-29

Molecule ID: FYI-1014578 Edit

Molecule Structure InChIKey: OPXAMTWPFAKUFB-UHFFFAOYSA-N

Molecule Structure SMILES String: CC3CC(O)c2c(S(=O)(=O)C(F)F)ccc(Oc1cc(F)cc(Cl)c1)c23

Download SDF Download SVG Structure in 2D SDF:

FYI-1014578
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.1510    8.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    8.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    8.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    7.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172    6.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894    6.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    5.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    4.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224    4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837    5.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    4.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779    3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    3.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    2.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1003    5.9202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8113    7.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1428    6.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0390    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    3.9389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9777    3.8351    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206    7.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014578-3D
FYIcenter.com

 40 42  0     1  0  0  0  0  0999 V2000
    3.9983    0.4646   -3.2324 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    1.1045   -0.6631 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933    1.9631    1.7203 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8196    1.5286    0.4655 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371    1.4114    1.2660 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -2.0514   -1.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -0.6105    1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892    2.4806   -1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    0.0937   -1.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -2.6701    0.2835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7038   -3.0972    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -1.9363   -0.5055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3629   -1.1776    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -0.7658   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739    0.5741   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -3.3488    1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -0.2482    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    1.5124    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    1.1040    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673    1.1110    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -0.0935    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -0.0765   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    0.4092    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    0.4435   -1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870    0.9291    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894    0.9462   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -2.8986   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -4.0455   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -3.2337    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -1.9026   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -4.4372    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654   -3.1170    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -3.0418    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    2.5739    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169    1.8623    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -2.8783   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6233    0.1025    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -0.4818   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    0.3984    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    1.3544   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-05-12, 1291👍, 0💬